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 1nir_1_A DATA FIRST_RESID 6 DATA SEQUENCE AAEQYQGAAS AVDPAHVVRT NGAPDMSESE FNEAKQIYFQ RCAGCHGVLR DATA SEQUENCE KGATGKPLTP DITQQRGQQY LEALITYGTP LGMPNWGSSG ELSKEQITLM DATA SEQUENCE AKYIQHTPPQ PPEWGMPEMR ESWKVLVKPE DRPKKQLNDL DLPNLFSVTL DATA SEQUENCE RDAGQIALVD GDSKKIVKVI DTGYAVHISR MSASGRYLLV IGRDARIDMI DATA SEQUENCE DLWAKEPTKV AEIKIGIEAR SVESSKFKGY EDRYTIAGAY WPPQFAIMDG DATA SEQUENCE ETLEPKQIVS TRGMTVDTQT YHPEPRVAAI IASHEHPEFI VNVKETGKVL DATA SEQUENCE LVNYKDIDNL TVTSIGAAPF LHDGGWDSSH RYFMTAANNS NKVAVIDSKD DATA SEQUENCE RRLSALVDVG KTPHPGRGAN FVHPKYGPVW STSHLGDGSI SLIGTDPKNH DATA SEQUENCE PQYAWKKVAE LQGQGGGSLF IKTHPKSSHL YVDTTFNPDA RISQSVAVFD DATA SEQUENCE LKNLDAKYQV LPIAEWADLG EGAKRVVQPE YNKRGDEVWF SVWNGKNDSS DATA SEQUENCE ALVVVDDKTL KLKAVVKDPR LITPTGKFNV YNTQHDVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.621 177.584 0.062 0.000 1.274 6 A CA 0.000 52.052 52.037 0.026 0.000 0.836 6 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 7 A N 0.561 123.418 122.820 0.061 0.000 2.066 7 A HA 0.036 4.254 4.320 -0.170 0.000 0.218 7 A C 1.561 179.225 177.584 0.133 0.000 1.157 7 A CA 1.768 53.879 52.037 0.124 0.000 0.670 7 A CB -0.509 18.540 19.000 0.082 0.000 0.804 7 A HN 0.631 nan 8.150 nan 0.000 0.453 8 E N -0.569 119.676 120.200 0.075 0.000 2.208 8 E HA -0.135 4.113 4.350 -0.170 0.000 0.193 8 E C 1.792 178.420 176.600 0.046 0.000 0.988 8 E CA 0.844 57.273 56.400 0.048 0.000 0.828 8 E CB -0.009 29.708 29.700 0.028 0.000 0.763 8 E HN 0.528 nan 8.360 nan 0.000 0.478 9 Q N -0.618 119.222 119.800 0.067 0.000 2.302 9 Q HA -0.065 4.173 4.340 -0.170 0.000 0.202 9 Q C 1.711 177.765 176.000 0.091 0.000 0.936 9 Q CA 0.608 56.447 55.803 0.059 0.000 0.886 9 Q CB -0.221 28.550 28.738 0.054 0.000 0.986 9 Q HN 0.363 nan 8.270 nan 0.000 0.487 10 Y N 2.220 122.515 120.300 -0.008 0.000 2.163 10 Y HA -0.141 4.307 4.550 -0.170 0.000 0.288 10 Y C 1.136 177.031 175.900 -0.009 0.000 1.136 10 Y CA 1.669 59.764 58.100 -0.008 0.000 1.147 10 Y CB 0.095 38.551 38.460 -0.008 0.000 0.987 10 Y HN 0.077 nan 8.280 nan 0.000 0.509 11 Q N -0.488 119.225 119.800 -0.146 0.000 2.217 11 Q HA 0.216 4.454 4.340 -0.170 0.000 0.226 11 Q C 1.439 177.371 176.000 -0.113 0.000 0.875 11 Q CA 0.283 55.952 55.803 -0.224 0.000 0.974 11 Q CB 0.275 28.939 28.738 -0.125 0.000 1.079 11 Q HN 0.559 nan 8.270 nan 0.000 0.463 12 G N -0.102 108.651 108.800 -0.079 0.000 2.986 12 G HA2 0.282 4.140 3.960 -0.170 0.000 0.213 12 G HA3 0.282 4.140 3.960 -0.170 0.000 0.213 12 G C 0.530 175.399 174.900 -0.051 0.000 1.156 12 G CA 0.154 45.226 45.100 -0.047 0.000 0.763 12 G HN 0.394 nan 8.290 nan 0.000 0.547 13 A N 0.373 123.152 122.820 -0.069 0.000 2.346 13 A HA 0.719 4.936 4.320 -0.170 0.000 0.252 13 A C 0.885 178.435 177.584 -0.057 0.000 1.089 13 A CA 0.260 52.262 52.037 -0.057 0.000 0.797 13 A CB 0.241 19.203 19.000 -0.062 0.000 1.047 13 A HN 0.934 nan 8.150 nan 0.000 0.494 14 A N 0.868 123.660 122.820 -0.047 0.000 2.445 14 A HA 0.474 4.692 4.320 -0.170 0.000 0.242 14 A C 0.906 178.460 177.584 -0.050 0.000 1.075 14 A CA 0.573 52.583 52.037 -0.045 0.000 0.777 14 A CB -0.209 18.767 19.000 -0.040 0.000 1.013 14 A HN 1.591 nan 8.150 nan 0.000 0.493 15 S N 1.077 116.748 115.700 -0.049 0.000 2.572 15 S HA 0.346 4.714 4.470 -0.170 0.000 0.279 15 S C 1.312 175.885 174.600 -0.045 0.000 1.341 15 S CA -0.014 58.157 58.200 -0.049 0.000 1.043 15 S CB 0.731 63.904 63.200 -0.045 0.000 0.887 15 S HN 1.513 nan 8.310 nan 0.000 0.516 16 A N 4.335 127.130 122.820 -0.042 0.000 2.119 16 A HA 0.191 4.409 4.320 -0.170 0.000 0.217 16 A C 0.804 178.366 177.584 -0.037 0.000 1.153 16 A CA 0.318 52.333 52.037 -0.037 0.000 0.692 16 A CB -0.528 18.454 19.000 -0.030 0.000 0.799 16 A HN 0.727 nan 8.150 nan 0.000 0.458 17 V N 1.965 121.858 119.914 -0.036 0.000 2.540 17 V HA 0.020 4.038 4.120 -0.170 0.000 0.297 17 V C 0.084 176.143 176.094 -0.058 0.000 1.024 17 V CA -0.043 62.236 62.300 -0.034 0.000 1.105 17 V CB 0.630 32.436 31.823 -0.028 0.000 0.938 17 V HN 0.468 nan 8.190 nan 0.000 0.482 18 D N 6.853 127.202 120.400 -0.085 0.000 2.316 18 D HA 0.262 4.800 4.640 -0.170 0.000 0.245 18 D C -1.433 174.765 176.300 -0.169 0.000 1.171 18 D CA -2.086 51.805 54.000 -0.181 0.000 0.856 18 D CB 1.829 42.408 40.800 -0.368 0.000 1.090 18 D HN 0.216 nan 8.370 nan 0.000 0.476 19 P HA -0.137 nan 4.420 nan 0.000 0.217 19 P C 0.874 178.128 177.300 -0.077 0.000 1.148 19 P CA 1.323 64.375 63.100 -0.080 0.000 0.828 19 P CB 0.185 31.845 31.700 -0.067 0.000 0.783 20 A N -1.074 121.660 122.820 -0.144 0.000 2.121 20 A HA -0.183 4.035 4.320 -0.170 0.000 0.218 20 A C 1.440 179.075 177.584 0.085 0.000 1.154 20 A CA 1.397 53.387 52.037 -0.078 0.000 0.679 20 A CB -1.199 17.725 19.000 -0.126 0.000 0.795 20 A HN 0.250 nan 8.150 nan 0.000 0.458 21 H N -1.412 117.649 119.070 -0.016 0.000 2.586 21 H HA 0.279 4.733 4.556 -0.170 0.000 0.273 21 H C -0.162 175.155 175.328 -0.017 0.000 0.997 21 H CA -0.400 55.639 56.048 -0.016 0.000 1.177 21 H CB -0.240 29.513 29.762 -0.016 0.000 1.471 21 H HN 0.164 nan 8.280 nan 0.000 0.538 22 V N 3.292 123.254 119.914 0.081 0.000 2.385 22 V HA 0.145 4.163 4.120 -0.170 0.000 0.269 22 V C 0.504 176.615 176.094 0.027 0.000 1.043 22 V CA -0.815 61.507 62.300 0.037 0.000 0.906 22 V CB 1.166 32.994 31.823 0.010 0.000 0.995 22 V HN 0.112 nan 8.190 nan 0.000 0.467 23 V N 3.523 123.449 119.914 0.020 0.000 2.427 23 V HA 0.619 4.637 4.120 -0.170 0.000 0.286 23 V C 0.068 176.163 176.094 0.001 0.000 1.034 23 V CA -0.931 61.375 62.300 0.010 0.000 0.893 23 V CB 1.352 33.178 31.823 0.005 0.000 0.982 23 V HN 0.885 nan 8.190 nan 0.000 0.452 24 R N 3.186 123.684 120.500 -0.003 0.000 2.308 24 R HA 0.483 4.721 4.340 -0.170 0.000 0.305 24 R C -0.310 175.983 176.300 -0.012 0.000 1.053 24 R CA -0.218 55.878 56.100 -0.007 0.000 0.957 24 R CB 1.015 31.311 30.300 -0.007 0.000 1.022 24 R HN 0.946 nan 8.270 nan 0.000 0.461 25 T N 3.874 118.420 114.554 -0.014 0.000 2.882 25 T HA 0.388 4.636 4.350 -0.170 0.000 0.287 25 T C -0.318 174.366 174.700 -0.027 0.000 0.992 25 T CA -0.518 61.569 62.100 -0.023 0.000 1.076 25 T CB 1.008 69.864 68.868 -0.021 0.000 0.961 25 T HN 0.724 nan 8.240 nan 0.000 0.490 26 N N -0.452 118.220 118.700 -0.046 0.000 3.651 26 N HA 0.287 4.925 4.740 -0.170 0.000 0.255 26 N C 0.206 175.669 175.510 -0.078 0.000 1.242 26 N CA 0.731 53.742 53.050 -0.065 0.000 0.701 26 N CB -0.239 38.224 38.487 -0.041 0.000 1.631 26 N HN 0.991 nan 8.380 nan 0.000 0.338 27 G N -1.173 107.575 108.800 -0.087 0.000 2.159 27 G HA2 0.291 4.149 3.960 -0.170 0.000 0.170 27 G HA3 0.291 4.149 3.960 -0.170 0.000 0.170 27 G C 0.064 174.892 174.900 -0.119 0.000 1.007 27 G CA 0.817 45.870 45.100 -0.079 0.000 0.672 27 G HN 1.114 nan 8.290 nan 0.000 0.507 28 A N 0.279 122.979 122.820 -0.200 0.000 2.302 28 A HA 0.784 5.002 4.320 -0.170 0.000 0.285 28 A C -2.026 175.414 177.584 -0.241 0.000 1.105 28 A CA -1.206 50.620 52.037 -0.352 0.000 0.816 28 A CB 0.375 18.877 19.000 -0.830 0.000 1.067 28 A HN 0.103 nan 8.150 nan 0.000 0.489 29 P HA 0.133 nan 4.420 nan 0.000 0.271 29 P C -0.888 176.502 177.300 0.150 0.000 1.233 29 P CA -0.027 63.079 63.100 0.010 0.000 0.764 29 P CB 0.359 32.083 31.700 0.040 0.000 0.825 30 D N 4.334 124.810 120.400 0.127 0.000 2.488 30 D HA 0.117 4.655 4.640 -0.170 0.000 0.238 30 D C 0.521 176.917 176.300 0.161 0.000 1.138 30 D CA 0.963 55.061 54.000 0.163 0.000 0.873 30 D CB 0.279 41.130 40.800 0.086 0.000 1.183 30 D HN 0.331 nan 8.370 nan 0.000 0.458 31 M N -1.059 118.631 119.600 0.150 0.000 2.371 31 M HA 0.340 4.718 4.480 -0.170 0.000 0.287 31 M C -0.200 176.143 176.300 0.072 0.000 1.149 31 M CA -1.021 54.349 55.300 0.118 0.000 0.929 31 M CB 2.009 34.710 32.600 0.167 0.000 1.683 31 M HN 0.189 nan 8.290 nan 0.000 0.470 32 S N 0.428 116.164 115.700 0.060 0.000 2.598 32 S HA 0.081 4.448 4.470 -0.170 0.000 0.256 32 S C 0.786 175.419 174.600 0.055 0.000 1.350 32 S CA 0.349 58.571 58.200 0.038 0.000 0.984 32 S CB 1.061 64.281 63.200 0.033 0.000 0.930 32 S HN 0.956 nan 8.310 nan 0.000 0.577 33 E N 0.558 120.776 120.200 0.029 0.000 2.077 33 E HA -0.175 4.073 4.350 -0.170 0.000 0.193 33 E C 2.095 178.752 176.600 0.096 0.000 0.989 33 E CA 1.460 57.887 56.400 0.045 0.000 0.800 33 E CB -0.314 29.392 29.700 0.011 0.000 0.746 33 E HN 0.841 nan 8.360 nan 0.000 0.452 34 S N -0.029 115.708 115.700 0.061 0.000 2.406 34 S HA -0.108 4.260 4.470 -0.170 0.000 0.228 34 S C 1.747 176.375 174.600 0.046 0.000 1.020 34 S CA 0.870 59.099 58.200 0.047 0.000 0.965 34 S CB -0.131 63.085 63.200 0.026 0.000 0.798 34 S HN 0.282 nan 8.310 nan 0.000 0.488 35 E N 0.231 120.468 120.200 0.063 0.000 2.072 35 E HA 0.005 4.253 4.350 -0.170 0.000 0.190 35 E C 1.710 178.342 176.600 0.053 0.000 0.982 35 E CA 0.991 57.421 56.400 0.049 0.000 0.803 35 E CB -0.253 29.486 29.700 0.064 0.000 0.755 35 E HN 0.634 nan 8.360 nan 0.000 0.453 36 F N 2.380 122.307 119.950 -0.038 0.000 2.146 36 F HA -0.157 4.268 4.527 -0.170 0.000 0.298 36 F C 1.868 177.624 175.800 -0.072 0.000 1.096 36 F CA 1.263 59.243 58.000 -0.033 0.000 1.275 36 F CB 0.012 38.985 39.000 -0.045 0.000 1.008 36 F HN -0.080 nan 8.300 nan 0.000 0.480 37 N N 0.530 119.306 118.700 0.126 0.000 2.188 37 N HA -0.183 4.455 4.740 -0.170 0.000 0.184 37 N C 1.855 177.300 175.510 -0.109 0.000 1.018 37 N CA 1.345 54.411 53.050 0.026 0.000 0.858 37 N CB -0.519 38.020 38.487 0.086 0.000 0.989 37 N HN 0.536 nan 8.380 nan 0.000 0.426 38 E N 0.524 120.664 120.200 -0.100 0.000 2.072 38 E HA -0.074 4.174 4.350 -0.170 0.000 0.191 38 E C 1.717 178.185 176.600 -0.219 0.000 0.985 38 E CA 1.015 57.344 56.400 -0.118 0.000 0.801 38 E CB 0.031 29.686 29.700 -0.076 0.000 0.750 38 E HN 0.317 nan 8.360 nan 0.000 0.452 39 A N 1.317 123.934 122.820 -0.337 0.000 1.897 39 A HA -0.154 4.063 4.320 -0.170 0.000 0.215 39 A C 2.092 179.148 177.584 -0.881 0.000 1.181 39 A CA 1.472 53.185 52.037 -0.540 0.000 0.620 39 A CB -0.390 18.272 19.000 -0.564 0.000 0.821 39 A HN 0.172 nan 8.150 nan 0.000 0.443 40 K N -0.380 119.419 120.400 -1.001 0.000 2.097 40 K HA -0.213 4.004 4.320 -0.170 0.000 0.206 40 K C 2.272 178.760 176.600 -0.187 0.000 1.049 40 K CA 1.639 57.435 56.287 -0.818 0.000 0.933 40 K CB -0.185 32.035 32.500 -0.467 0.000 0.717 40 K HN 0.629 nan 8.250 nan 0.000 0.442 41 Q N 0.583 120.293 119.800 -0.150 0.000 2.084 41 Q HA -0.145 4.092 4.340 -0.170 0.000 0.202 41 Q C 2.010 177.988 176.000 -0.038 0.000 0.978 41 Q CA 1.513 57.302 55.803 -0.024 0.000 0.844 41 Q CB -0.029 28.678 28.738 -0.052 0.000 0.898 41 Q HN 0.413 nan 8.270 nan 0.000 0.426 42 I N -0.059 120.424 120.570 -0.143 0.000 2.315 42 I HA -0.245 3.823 4.170 -0.170 0.000 0.248 42 I C 2.125 178.116 176.117 -0.209 0.000 1.117 42 I CA 0.879 62.074 61.300 -0.175 0.000 1.404 42 I CB -0.297 37.568 38.000 -0.224 0.000 1.071 42 I HN 0.305 nan 8.210 nan 0.000 0.419 43 Y N 1.170 121.254 120.300 -0.360 0.000 2.145 43 Y HA -0.275 4.173 4.550 -0.170 0.000 0.286 43 Y C 2.106 177.796 175.900 -0.350 0.000 1.145 43 Y CA 1.766 59.621 58.100 -0.407 0.000 1.148 43 Y CB -0.347 37.796 38.460 -0.529 0.000 0.981 43 Y HN -0.011 nan 8.280 nan 0.000 0.507 44 F N 0.016 119.947 119.950 -0.032 0.000 2.558 44 F HA -0.072 4.353 4.527 -0.170 0.000 0.298 44 F C 2.380 178.125 175.800 -0.092 0.000 1.119 44 F CA 1.161 59.133 58.000 -0.048 0.000 1.451 44 F CB -0.316 38.705 39.000 0.033 0.000 1.091 44 F HN 0.135 nan 8.300 nan 0.000 0.563 45 Q N -0.642 119.183 119.800 0.042 0.000 2.250 45 Q HA 0.029 4.266 4.340 -0.170 0.000 0.200 45 Q C 1.772 177.749 176.000 -0.038 0.000 0.941 45 Q CA 0.710 56.523 55.803 0.017 0.000 0.872 45 Q CB 0.311 29.049 28.738 0.001 0.000 0.965 45 Q HN 0.256 nan 8.270 nan 0.000 0.480 46 R N -1.856 118.542 120.500 -0.170 0.000 2.435 46 R HA 0.205 4.443 4.340 -0.170 0.000 0.221 46 R C 1.530 177.666 176.300 -0.273 0.000 0.885 46 R CA 0.391 56.368 56.100 -0.204 0.000 1.018 46 R CB 0.438 30.445 30.300 -0.488 0.000 1.259 46 R HN 0.223 nan 8.270 nan 0.000 0.597 47 C N 0.028 119.037 119.300 -0.485 0.000 2.628 47 C HA 0.395 4.753 4.460 -0.170 0.000 0.393 47 C C 2.665 177.304 174.990 -0.585 0.000 1.328 47 C CA 0.268 58.959 59.018 -0.545 0.000 2.079 47 C CB -0.052 27.161 27.740 -0.878 0.000 2.663 47 C HN 0.439 nan 8.230 nan 0.000 0.557 48 A N 1.945 124.270 122.820 -0.824 0.000 1.927 48 A HA -0.025 4.193 4.320 -0.170 0.000 0.220 48 A C 2.319 179.867 177.584 -0.060 0.000 1.185 48 A CA 2.425 54.218 52.037 -0.406 0.000 0.639 48 A CB -1.414 17.521 19.000 -0.108 0.000 0.820 48 A HN 0.579 nan 8.150 nan 0.000 0.451 49 G N -1.043 107.743 108.800 -0.024 0.000 2.529 49 G HA2 -0.356 3.502 3.960 -0.170 0.000 0.219 49 G HA3 -0.356 3.502 3.960 -0.170 0.000 0.219 49 G C 1.611 176.527 174.900 0.027 0.000 1.177 49 G CA 1.517 46.652 45.100 0.060 0.000 0.773 49 G HN 0.558 nan 8.290 nan 0.000 0.573 50 C N -1.179 118.096 119.300 -0.041 0.000 2.564 50 C HA 0.207 4.565 4.460 -0.170 0.000 0.281 50 C C 2.485 177.401 174.990 -0.124 0.000 1.314 50 C CA 0.575 59.521 59.018 -0.121 0.000 1.706 50 C CB -0.920 26.682 27.740 -0.230 0.000 2.109 50 C HN 0.504 nan 8.230 nan 0.000 0.502 51 H N 0.583 119.656 119.070 0.004 0.000 2.502 51 H HA 0.212 4.666 4.556 -0.170 0.000 0.283 51 H C 1.520 176.917 175.328 0.115 0.000 1.015 51 H CA 1.499 57.589 56.048 0.069 0.000 1.298 51 H CB -0.428 29.389 29.762 0.092 0.000 1.411 51 H HN 0.620 nan 8.280 nan 0.000 0.556 52 G N -0.343 108.571 108.800 0.191 0.000 2.757 52 G HA2 -0.257 3.601 3.960 -0.170 0.000 0.638 52 G HA3 -0.257 3.601 3.960 -0.170 0.000 0.638 52 G C 0.954 175.993 174.900 0.232 0.000 1.344 52 G CA -0.123 45.092 45.100 0.192 0.000 0.855 52 G HN 0.138 nan 8.290 nan 0.000 0.537 53 V N 0.358 120.381 119.914 0.182 0.000 2.358 53 V HA -0.043 3.975 4.120 -0.170 0.000 0.246 53 V C 2.622 178.714 176.094 -0.004 0.000 1.047 53 V CA 2.383 64.741 62.300 0.095 0.000 1.035 53 V CB -0.520 31.161 31.823 -0.236 0.000 0.658 53 V HN 0.500 nan 8.190 nan 0.000 0.452 54 L N -0.660 120.581 121.223 0.030 0.000 2.628 54 L HA 0.271 4.509 4.340 -0.170 0.000 0.229 54 L C 0.866 177.740 176.870 0.008 0.000 1.137 54 L CA 0.037 54.883 54.840 0.009 0.000 0.909 54 L CB -0.184 41.919 42.059 0.074 0.000 1.137 54 L HN 0.316 nan 8.230 nan 0.000 0.470 55 R N 0.370 120.915 120.500 0.074 0.000 3.525 55 R HA -0.195 4.042 4.340 -0.170 0.000 0.276 55 R C 0.257 176.634 176.300 0.128 0.000 1.116 55 R CA 0.590 56.766 56.100 0.125 0.000 0.745 55 R CB -1.660 28.631 30.300 -0.016 0.000 1.185 55 R HN 0.349 nan 8.270 nan 0.000 0.454 56 K N -1.234 119.246 120.400 0.132 0.000 2.619 56 K HA 0.135 4.353 4.320 -0.170 0.000 0.201 56 K C 1.395 178.156 176.600 0.269 0.000 1.090 56 K CA 0.421 56.768 56.287 0.100 0.000 1.063 56 K CB 1.305 33.705 32.500 -0.166 0.000 0.810 56 K HN 0.317 nan 8.250 nan 0.000 0.506 57 G N 0.624 109.588 108.800 0.274 0.000 2.603 57 G HA2 0.110 3.968 3.960 -0.170 0.000 0.214 57 G HA3 0.110 3.968 3.960 -0.170 0.000 0.214 57 G C 0.551 175.602 174.900 0.252 0.000 1.140 57 G CA 0.184 45.444 45.100 0.266 0.000 0.800 57 G HN 0.289 nan 8.290 nan 0.000 0.533 58 A N 0.201 123.111 122.820 0.151 0.000 2.256 58 A HA 0.693 4.911 4.320 -0.170 0.000 0.318 58 A C 0.811 178.463 177.584 0.113 0.000 1.103 58 A CA 0.230 52.262 52.037 -0.009 0.000 0.860 58 A CB 0.328 19.143 19.000 -0.309 0.000 1.182 58 A HN 0.421 nan 8.150 nan 0.000 0.501 59 T N -1.565 112.974 114.554 -0.026 0.000 2.726 59 T HA 0.562 4.810 4.350 -0.170 0.000 0.294 59 T C 0.904 175.652 174.700 0.081 0.000 1.013 59 T CA 0.468 62.598 62.100 0.050 0.000 0.996 59 T CB 0.400 69.218 68.868 -0.083 0.000 1.016 59 T HN 2.635 nan 8.240 nan 0.000 0.529 60 G N 0.709 109.565 108.800 0.093 0.000 2.642 60 G HA2 -0.158 3.700 3.960 -0.170 0.000 0.231 60 G HA3 -0.158 3.700 3.960 -0.170 0.000 0.231 60 G C -0.673 174.291 174.900 0.107 0.000 1.338 60 G CA -0.366 44.789 45.100 0.093 0.000 0.883 60 G HN 0.968 nan 8.290 nan 0.000 0.570 61 K N 1.686 122.144 120.400 0.097 0.000 2.298 61 K HA 0.387 4.605 4.320 -0.170 0.000 0.280 61 K C -1.971 174.687 176.600 0.097 0.000 1.032 61 K CA -0.938 55.395 56.287 0.077 0.000 0.958 61 K CB 0.777 33.304 32.500 0.045 0.000 0.978 61 K HN 0.338 nan 8.250 nan 0.000 0.472 62 P HA 0.040 nan 4.420 nan 0.000 0.272 62 P C -0.146 177.165 177.300 0.019 0.000 1.223 62 P CA -0.102 63.039 63.100 0.068 0.000 0.784 62 P CB 0.475 32.189 31.700 0.023 0.000 0.923 63 L N 0.805 122.022 121.223 -0.011 0.000 2.968 63 L HA 0.136 4.374 4.340 -0.170 0.000 0.235 63 L C 0.832 177.639 176.870 -0.105 0.000 1.323 63 L CA -0.193 54.595 54.840 -0.085 0.000 1.159 63 L CB -1.329 40.626 42.059 -0.174 0.000 1.523 63 L HN 0.405 nan 8.230 nan 0.000 0.468 64 T N -3.795 110.713 114.554 -0.076 0.000 2.913 64 T HA 0.259 4.507 4.350 -0.170 0.000 0.287 64 T C -1.645 173.002 174.700 -0.088 0.000 1.008 64 T CA -1.878 60.170 62.100 -0.086 0.000 1.067 64 T CB 1.378 70.211 68.868 -0.060 0.000 0.996 64 T HN -0.089 nan 8.240 nan 0.000 0.513 65 P HA -0.151 nan 4.420 nan 0.000 0.218 65 P C 1.198 178.451 177.300 -0.078 0.000 1.146 65 P CA 1.159 64.201 63.100 -0.096 0.000 0.813 65 P CB -0.011 31.631 31.700 -0.096 0.000 0.778 66 D N -0.355 120.006 120.400 -0.064 0.000 2.117 66 D HA -0.145 4.393 4.640 -0.170 0.000 0.198 66 D C 1.810 178.073 176.300 -0.062 0.000 0.982 66 D CA 1.083 55.050 54.000 -0.056 0.000 0.828 66 D CB -1.033 39.741 40.800 -0.044 0.000 0.967 66 D HN 0.146 nan 8.370 nan 0.000 0.464 67 I N 1.340 121.872 120.570 -0.063 0.000 2.235 67 I HA -0.163 3.905 4.170 -0.170 0.000 0.241 67 I C 2.711 178.775 176.117 -0.088 0.000 1.085 67 I CA 1.601 62.858 61.300 -0.072 0.000 1.378 67 I CB -0.857 37.109 38.000 -0.056 0.000 1.076 67 I HN 0.182 nan 8.210 nan 0.000 0.415 68 T N -1.569 112.938 114.554 -0.078 0.000 2.759 68 T HA -0.257 3.991 4.350 -0.170 0.000 0.269 68 T C 1.785 176.441 174.700 -0.073 0.000 1.042 68 T CA 1.385 63.442 62.100 -0.072 0.000 1.140 68 T CB -0.565 68.259 68.868 -0.073 0.000 0.864 68 T HN 0.399 nan 8.240 nan 0.000 0.455 69 Q N 0.388 120.140 119.800 -0.079 0.000 2.297 69 Q HA -0.025 4.213 4.340 -0.170 0.000 0.204 69 Q C 2.520 178.478 176.000 -0.070 0.000 0.962 69 Q CA 0.924 56.683 55.803 -0.073 0.000 0.879 69 Q CB -0.146 28.545 28.738 -0.079 0.000 0.947 69 Q HN 0.709 nan 8.270 nan 0.000 0.462 70 Q N 0.386 120.136 119.800 -0.084 0.000 2.083 70 Q HA -0.137 4.101 4.340 -0.170 0.000 0.198 70 Q C 1.942 177.865 176.000 -0.128 0.000 0.969 70 Q CA 0.775 56.521 55.803 -0.094 0.000 0.838 70 Q CB 0.278 28.957 28.738 -0.099 0.000 0.900 70 Q HN 0.154 nan 8.270 nan 0.000 0.436 71 R N -0.063 120.329 120.500 -0.180 0.000 2.073 71 R HA 0.031 4.268 4.340 -0.170 0.000 0.234 71 R C 0.931 177.177 176.300 -0.090 0.000 1.134 71 R CA 1.167 57.086 56.100 -0.302 0.000 0.952 71 R CB -0.911 29.157 30.300 -0.387 0.000 0.850 71 R HN 0.429 nan 8.270 nan 0.000 0.433 72 G N 0.036 108.821 108.800 -0.026 0.000 2.662 72 G HA2 -0.248 3.610 3.960 -0.170 0.000 0.686 72 G HA3 -0.248 3.610 3.960 -0.170 0.000 0.686 72 G C 0.271 175.216 174.900 0.075 0.000 1.271 72 G CA 0.115 45.230 45.100 0.026 0.000 0.816 72 G HN 0.208 nan 8.290 nan 0.000 0.608 73 Q N -0.195 119.638 119.800 0.055 0.000 2.045 73 Q HA -0.167 4.071 4.340 -0.170 0.000 0.206 73 Q C 2.622 178.672 176.000 0.083 0.000 0.991 73 Q CA 3.078 58.916 55.803 0.059 0.000 0.851 73 Q CB -0.179 28.583 28.738 0.041 0.000 0.911 73 Q HN 0.618 nan 8.270 nan 0.000 0.418 74 Q N -1.198 118.655 119.800 0.088 0.000 2.167 74 Q HA -0.139 4.098 4.340 -0.170 0.000 0.202 74 Q C 1.887 177.956 176.000 0.116 0.000 0.970 74 Q CA 1.350 57.205 55.803 0.087 0.000 0.855 74 Q CB -0.526 28.257 28.738 0.075 0.000 0.911 74 Q HN 0.565 nan 8.270 nan 0.000 0.438 75 Y N 1.250 121.572 120.300 0.036 0.000 2.145 75 Y HA -0.170 4.278 4.550 -0.170 0.000 0.286 75 Y C 2.038 177.968 175.900 0.050 0.000 1.145 75 Y CA 1.277 59.404 58.100 0.044 0.000 1.148 75 Y CB -0.336 38.142 38.460 0.030 0.000 0.981 75 Y HN -0.005 nan 8.280 nan 0.000 0.507 76 L N -0.015 121.397 121.223 0.314 0.000 2.042 76 L HA -0.231 4.007 4.340 -0.170 0.000 0.210 76 L C 2.390 179.313 176.870 0.088 0.000 1.076 76 L CA 1.851 56.816 54.840 0.208 0.000 0.749 76 L CB -0.614 41.530 42.059 0.142 0.000 0.893 76 L HN 0.288 nan 8.230 nan 0.000 0.432 77 E N 0.125 120.361 120.200 0.060 0.000 2.072 77 E HA -0.203 4.045 4.350 -0.170 0.000 0.191 77 E C 2.324 178.917 176.600 -0.012 0.000 0.985 77 E CA 1.111 57.523 56.400 0.019 0.000 0.801 77 E CB -0.137 29.574 29.700 0.020 0.000 0.750 77 E HN 0.508 nan 8.360 nan 0.000 0.452 78 A N 1.296 124.119 122.820 0.004 0.000 1.902 78 A HA -0.156 4.062 4.320 -0.170 0.000 0.217 78 A C 2.180 179.799 177.584 0.059 0.000 1.181 78 A CA 0.960 53.033 52.037 0.061 0.000 0.623 78 A CB -0.584 18.442 19.000 0.044 0.000 0.818 78 A HN 0.218 nan 8.150 nan 0.000 0.443 79 L N -0.458 120.740 121.223 -0.040 0.000 2.056 79 L HA -0.087 4.151 4.340 -0.170 0.000 0.207 79 L C 2.313 179.232 176.870 0.081 0.000 1.078 79 L CA 1.337 56.182 54.840 0.007 0.000 0.749 79 L CB -0.195 41.868 42.059 0.006 0.000 0.901 79 L HN 0.426 nan 8.230 nan 0.000 0.433 80 I N -1.148 119.468 120.570 0.077 0.000 2.315 80 I HA -0.267 3.801 4.170 -0.170 0.000 0.248 80 I C 2.240 178.429 176.117 0.121 0.000 1.117 80 I CA 1.441 62.830 61.300 0.149 0.000 1.404 80 I CB -0.522 37.523 38.000 0.076 0.000 1.071 80 I HN 0.259 nan 8.210 nan 0.000 0.419 81 T N -0.070 114.430 114.554 -0.091 0.000 2.701 81 T HA -0.170 4.078 4.350 -0.170 0.000 0.263 81 T C 1.492 175.940 174.700 -0.420 0.000 1.040 81 T CA 1.664 63.561 62.100 -0.339 0.000 1.147 81 T CB -0.290 68.137 68.868 -0.734 0.000 0.865 81 T HN 0.279 nan 8.240 nan 0.000 0.426 82 Y N 0.880 121.189 120.300 0.014 0.000 2.497 82 Y HA 0.428 4.876 4.550 -0.170 0.000 0.265 82 Y C 1.812 177.696 175.900 -0.027 0.000 1.111 82 Y CA -0.306 57.782 58.100 -0.019 0.000 1.288 82 Y CB -0.563 37.876 38.460 -0.035 0.000 1.082 82 Y HN 0.389 nan 8.280 nan 0.000 0.536 83 G N 0.846 109.708 108.800 0.103 0.000 2.641 83 G HA2 -0.118 3.740 3.960 -0.170 0.000 0.254 83 G HA3 -0.118 3.740 3.960 -0.170 0.000 0.254 83 G C -0.072 174.869 174.900 0.068 0.000 1.315 83 G CA 0.097 45.240 45.100 0.070 0.000 0.907 83 G HN 0.661 nan 8.290 nan 0.000 0.572 84 T N -3.077 111.500 114.554 0.039 0.000 2.843 84 T HA 0.765 5.012 4.350 -0.170 0.000 0.302 84 T C -1.911 172.791 174.700 0.003 0.000 1.232 84 T CA -0.140 61.977 62.100 0.029 0.000 1.009 84 T CB 2.642 71.537 68.868 0.045 0.000 1.254 84 T HN 0.732 nan 8.240 nan 0.000 0.504 85 P HA 0.244 nan 4.420 nan 0.000 0.245 85 P C 0.506 177.795 177.300 -0.018 0.000 1.212 85 P CA 0.113 63.204 63.100 -0.015 0.000 0.774 85 P CB 0.029 31.722 31.700 -0.012 0.000 0.999 86 L N -0.556 120.661 121.223 -0.011 0.000 2.978 86 L HA 0.418 4.656 4.340 -0.170 0.000 0.239 86 L C 1.248 178.097 176.870 -0.036 0.000 1.293 86 L CA 0.198 55.027 54.840 -0.018 0.000 1.085 86 L CB -0.537 41.521 42.059 -0.003 0.000 1.432 86 L HN 0.083 nan 8.230 nan 0.000 0.512 87 G N 0.551 109.323 108.800 -0.046 0.000 2.176 87 G HA2 -0.305 3.553 3.960 -0.170 0.000 0.232 87 G HA3 -0.305 3.553 3.960 -0.170 0.000 0.232 87 G C 0.001 174.872 174.900 -0.049 0.000 0.986 87 G CA 0.001 45.060 45.100 -0.068 0.000 0.643 87 G HN 0.297 nan 8.290 nan 0.000 0.522 88 M N 3.252 122.847 119.600 -0.009 0.000 2.061 88 M HA 0.568 4.946 4.480 -0.170 0.000 0.346 88 M C -2.168 174.130 176.300 -0.004 0.000 1.112 88 M CA -3.320 52.009 55.300 0.048 0.000 1.021 88 M CB 1.016 33.684 32.600 0.114 0.000 1.530 88 M HN 0.033 nan 8.290 nan 0.000 0.437 89 P HA 0.146 nan 4.420 nan 0.000 0.272 89 P C -1.418 175.617 177.300 -0.442 0.000 1.223 89 P CA -0.118 62.790 63.100 -0.320 0.000 0.784 89 P CB 0.027 31.400 31.700 -0.546 0.000 0.923 90 N N 0.654 119.096 118.700 -0.430 0.000 2.422 90 N HA 0.176 4.814 4.740 -0.170 0.000 0.264 90 N C -0.148 175.073 175.510 -0.482 0.000 1.063 90 N CA -0.675 52.193 53.050 -0.302 0.000 0.959 90 N CB 0.420 38.823 38.487 -0.139 0.000 1.087 90 N HN 0.409 nan 8.380 nan 0.000 0.483 91 W N 1.400 122.661 121.300 -0.066 0.000 2.762 91 W HA 0.365 4.923 4.660 -0.170 0.000 0.265 91 W C 1.978 178.444 176.519 -0.088 0.000 1.263 91 W CA -0.184 57.121 57.345 -0.066 0.000 1.411 91 W CB 0.264 29.690 29.460 -0.058 0.000 1.065 91 W HN 0.765 nan 8.180 nan 0.000 0.609 92 G N -0.390 108.430 108.800 0.033 0.000 2.437 92 G HA2 -0.121 3.737 3.960 -0.170 0.000 0.212 92 G HA3 -0.121 3.737 3.960 -0.170 0.000 0.212 92 G C 1.550 176.404 174.900 -0.076 0.000 1.174 92 G CA 0.961 46.028 45.100 -0.056 0.000 0.811 92 G HN 0.067 nan 8.290 nan 0.000 0.537 93 S N 1.494 117.128 115.700 -0.110 0.000 2.359 93 S HA -0.192 4.176 4.470 -0.170 0.000 0.224 93 S C 2.749 177.327 174.600 -0.037 0.000 1.035 93 S CA 1.945 60.119 58.200 -0.043 0.000 1.018 93 S CB -0.415 62.791 63.200 0.011 0.000 0.876 93 S HN 0.612 nan 8.310 nan 0.000 0.448 94 S N 0.665 116.324 115.700 -0.067 0.000 2.423 94 S HA 0.164 4.532 4.470 -0.170 0.000 0.231 94 S C 1.665 176.244 174.600 -0.035 0.000 1.014 94 S CA 1.034 59.190 58.200 -0.072 0.000 0.965 94 S CB -0.642 62.472 63.200 -0.142 0.000 0.785 94 S HN 0.977 nan 8.310 nan 0.000 0.495 95 G N 0.666 109.459 108.800 -0.012 0.000 2.141 95 G HA2 -0.289 3.569 3.960 -0.170 0.000 0.242 95 G HA3 -0.289 3.569 3.960 -0.170 0.000 0.242 95 G C 0.440 175.363 174.900 0.039 0.000 0.982 95 G CA 0.567 45.673 45.100 0.010 0.000 0.662 95 G HN 0.526 nan 8.290 nan 0.000 0.527 96 E N -0.431 119.813 120.200 0.073 0.000 2.047 96 E HA 0.194 4.441 4.350 -0.170 0.000 0.191 96 E C 1.368 178.064 176.600 0.159 0.000 0.987 96 E CA 0.980 57.467 56.400 0.145 0.000 0.799 96 E CB -0.019 29.840 29.700 0.264 0.000 0.752 96 E HN 0.628 nan 8.360 nan 0.000 0.449 97 L N 0.268 121.596 121.223 0.176 0.000 2.334 97 L HA 0.365 4.603 4.340 -0.170 0.000 0.273 97 L C 0.164 177.062 176.870 0.047 0.000 1.013 97 L CA -0.959 53.936 54.840 0.092 0.000 0.816 97 L CB 1.823 43.923 42.059 0.069 0.000 1.278 97 L HN 0.036 nan 8.230 nan 0.000 0.431 98 S N 0.830 116.539 115.700 0.016 0.000 2.645 98 S HA 0.263 4.631 4.470 -0.170 0.000 0.266 98 S C 0.748 175.345 174.600 -0.005 0.000 1.258 98 S CA -0.662 57.541 58.200 0.004 0.000 0.990 98 S CB 1.260 64.459 63.200 -0.000 0.000 0.967 98 S HN 0.544 nan 8.310 nan 0.000 0.556 99 K N 0.701 121.096 120.400 -0.009 0.000 2.211 99 K HA -0.048 4.169 4.320 -0.170 0.000 0.203 99 K C 1.715 178.309 176.600 -0.010 0.000 1.050 99 K CA 1.236 57.515 56.287 -0.014 0.000 0.945 99 K CB -0.339 32.154 32.500 -0.012 0.000 0.732 99 K HN 0.691 nan 8.250 nan 0.000 0.451 100 E N 0.802 120.997 120.200 -0.008 0.000 2.107 100 E HA -0.108 4.140 4.350 -0.170 0.000 0.191 100 E C 2.027 178.618 176.600 -0.015 0.000 0.982 100 E CA 0.914 57.310 56.400 -0.007 0.000 0.809 100 E CB -0.005 29.692 29.700 -0.005 0.000 0.756 100 E HN 0.294 nan 8.360 nan 0.000 0.459 101 Q N 0.050 119.836 119.800 -0.024 0.000 2.083 101 Q HA -0.013 4.225 4.340 -0.170 0.000 0.198 101 Q C 2.196 178.164 176.000 -0.053 0.000 0.969 101 Q CA 0.880 56.656 55.803 -0.045 0.000 0.838 101 Q CB -0.041 28.665 28.738 -0.052 0.000 0.900 101 Q HN 0.313 nan 8.270 nan 0.000 0.436 102 I N 0.347 120.894 120.570 -0.039 0.000 2.286 102 I HA -0.271 3.797 4.170 -0.170 0.000 0.248 102 I C 2.065 178.170 176.117 -0.019 0.000 1.115 102 I CA 1.098 62.376 61.300 -0.036 0.000 1.392 102 I CB -0.291 37.694 38.000 -0.025 0.000 1.065 102 I HN 0.210 nan 8.210 nan 0.000 0.418 103 T N 1.126 115.675 114.554 -0.009 0.000 2.821 103 T HA -0.076 4.172 4.350 -0.170 0.000 0.267 103 T C 1.955 176.666 174.700 0.018 0.000 1.046 103 T CA 1.076 63.181 62.100 0.009 0.000 1.139 103 T CB -0.178 68.697 68.868 0.012 0.000 0.871 103 T HN 0.250 nan 8.240 nan 0.000 0.454 104 L N 0.295 121.519 121.223 0.002 0.000 2.093 104 L HA -0.063 4.175 4.340 -0.170 0.000 0.208 104 L C 2.619 179.498 176.870 0.014 0.000 1.085 104 L CA 0.798 55.642 54.840 0.005 0.000 0.755 104 L CB -0.421 41.617 42.059 -0.035 0.000 0.904 104 L HN 0.275 nan 8.230 nan 0.000 0.435 105 M N -0.659 118.930 119.600 -0.018 0.000 2.132 105 M HA -0.100 4.277 4.480 -0.170 0.000 0.263 105 M C 2.592 178.930 176.300 0.064 0.000 1.065 105 M CA 1.742 57.043 55.300 0.002 0.000 1.122 105 M CB -1.352 31.205 32.600 -0.073 0.000 1.365 105 M HN 0.239 nan 8.290 nan 0.000 0.411 106 A N 0.566 123.410 122.820 0.040 0.000 1.908 106 A HA -0.191 4.027 4.320 -0.170 0.000 0.218 106 A C 2.307 179.927 177.584 0.060 0.000 1.181 106 A CA 1.739 53.803 52.037 0.046 0.000 0.627 106 A CB -0.539 18.487 19.000 0.043 0.000 0.818 106 A HN 0.489 nan 8.150 nan 0.000 0.445 107 K N -1.871 118.582 120.400 0.089 0.000 2.057 107 K HA -0.135 4.082 4.320 -0.170 0.000 0.206 107 K C 2.008 178.746 176.600 0.230 0.000 1.050 107 K CA 1.550 57.916 56.287 0.132 0.000 0.935 107 K CB -0.395 32.200 32.500 0.157 0.000 0.715 107 K HN 0.587 nan 8.250 nan 0.000 0.439 108 Y N 2.597 122.937 120.300 0.066 0.000 2.128 108 Y HA -0.211 4.237 4.550 -0.170 0.000 0.284 108 Y C 1.890 177.790 175.900 0.001 0.000 1.154 108 Y CA 1.657 59.762 58.100 0.009 0.000 1.149 108 Y CB -0.313 38.022 38.460 -0.208 0.000 0.976 108 Y HN 0.066 nan 8.280 nan 0.000 0.505 109 I N -1.275 119.214 120.570 -0.136 0.000 3.083 109 I HA -0.155 3.913 4.170 -0.170 0.000 0.273 109 I C 1.430 177.434 176.117 -0.188 0.000 1.297 109 I CA 1.206 62.352 61.300 -0.258 0.000 1.452 109 I CB -0.550 37.367 38.000 -0.139 0.000 1.078 109 I HN 0.309 nan 8.210 nan 0.000 0.484 110 Q N 0.013 119.741 119.800 -0.119 0.000 2.425 110 Q HA 0.127 4.365 4.340 -0.170 0.000 0.204 110 Q C -0.190 175.672 176.000 -0.230 0.000 0.933 110 Q CA 0.215 55.926 55.803 -0.153 0.000 0.939 110 Q CB 0.121 28.773 28.738 -0.145 0.000 1.044 110 Q HN 0.658 nan 8.270 nan 0.000 0.513 111 H N -0.605 118.369 119.070 -0.160 0.000 2.544 111 H HA 0.208 4.662 4.556 -0.170 0.000 0.342 111 H C -0.169 175.057 175.328 -0.171 0.000 1.185 111 H CA -0.354 55.624 56.048 -0.116 0.000 1.264 111 H CB 1.177 30.927 29.762 -0.022 0.000 1.607 111 H HN -0.135 nan 8.280 nan 0.000 0.550 112 T N 3.762 118.339 114.554 0.039 0.000 2.940 112 T HA 0.074 4.322 4.350 -0.170 0.000 0.309 112 T C -2.218 172.446 174.700 -0.060 0.000 1.056 112 T CA -0.908 61.178 62.100 -0.023 0.000 1.137 112 T CB 0.176 69.049 68.868 0.007 0.000 0.976 112 T HN 0.375 nan 8.240 nan 0.000 0.547 113 P HA 0.236 nan 4.420 nan 0.000 0.267 113 P C -2.296 174.994 177.300 -0.017 0.000 1.209 113 P CA -1.090 61.919 63.100 -0.151 0.000 0.763 113 P CB -0.288 31.325 31.700 -0.144 0.000 0.816 114 P HA 0.093 nan 4.420 nan 0.000 0.269 114 P C -0.504 176.852 177.300 0.095 0.000 1.215 114 P CA 0.053 63.251 63.100 0.165 0.000 0.780 114 P CB 0.488 32.389 31.700 0.334 0.000 0.898 115 Q N 2.354 122.200 119.800 0.075 0.000 2.307 115 Q HA 0.397 4.635 4.340 -0.170 0.000 0.262 115 Q C -2.109 173.905 176.000 0.022 0.000 0.961 115 Q CA -1.557 54.270 55.803 0.041 0.000 0.882 115 Q CB 1.039 29.835 28.738 0.097 0.000 1.264 115 Q HN 0.378 nan 8.270 nan 0.000 0.446 116 P HA 0.311 nan 4.420 nan 0.000 0.276 116 P C -2.371 175.042 177.300 0.188 0.000 1.252 116 P CA -1.112 61.946 63.100 -0.069 0.000 0.802 116 P CB 0.024 31.496 31.700 -0.380 0.000 1.035 117 P HA 0.133 nan 4.420 nan 0.000 0.274 117 P C -0.298 177.276 177.300 0.457 0.000 1.256 117 P CA -0.095 63.189 63.100 0.305 0.000 0.795 117 P CB 0.857 32.707 31.700 0.250 0.000 1.038 118 E N -0.317 120.080 120.200 0.328 0.000 2.385 118 E HA 0.232 4.480 4.350 -0.170 0.000 0.254 118 E C -0.722 176.077 176.600 0.332 0.000 1.228 118 E CA 0.013 56.567 56.400 0.258 0.000 0.956 118 E CB 0.597 30.376 29.700 0.131 0.000 1.116 118 E HN 0.579 nan 8.360 nan 0.000 0.507 119 W N 0.545 121.840 121.300 -0.008 0.000 2.525 119 W HA 0.358 4.916 4.660 -0.170 0.000 0.294 119 W C -0.776 175.719 176.519 -0.041 0.000 1.044 119 W CA -0.280 57.062 57.345 -0.005 0.000 1.169 119 W CB 0.744 30.208 29.460 0.007 0.000 1.042 119 W HN 0.548 nan 8.180 nan 0.000 0.316 120 G N 1.880 110.589 108.800 -0.151 0.000 2.736 120 G HA2 0.308 4.166 3.960 -0.170 0.000 0.229 120 G HA3 0.308 4.166 3.960 -0.170 0.000 0.229 120 G C 0.387 175.164 174.900 -0.205 0.000 1.380 120 G CA -0.369 44.653 45.100 -0.131 0.000 1.040 120 G HN 0.306 nan 8.290 nan 0.000 0.568 121 M N 0.370 119.883 119.600 -0.143 0.000 2.108 121 M HA 0.040 4.418 4.480 -0.170 0.000 0.261 121 M C -0.418 175.788 176.300 -0.156 0.000 1.066 121 M CA 1.689 56.910 55.300 -0.132 0.000 1.107 121 M CB -1.011 31.531 32.600 -0.096 0.000 1.356 121 M HN 0.253 nan 8.290 nan 0.000 0.406 122 P HA -0.115 nan 4.420 nan 0.000 0.216 122 P C 0.943 178.089 177.300 -0.257 0.000 1.153 122 P CA 1.352 64.354 63.100 -0.164 0.000 0.848 122 P CB 0.000 31.613 31.700 -0.145 0.000 0.787 123 E N -1.401 118.515 120.200 -0.474 0.000 2.106 123 E HA -0.098 4.150 4.350 -0.170 0.000 0.192 123 E C 2.045 178.257 176.600 -0.646 0.000 0.984 123 E CA 1.195 57.079 56.400 -0.860 0.000 0.806 123 E CB -0.681 27.940 29.700 -1.799 0.000 0.750 123 E HN 0.222 nan 8.360 nan 0.000 0.458 124 M N -0.138 119.214 119.600 -0.413 0.000 2.099 124 M HA -0.103 4.275 4.480 -0.170 0.000 0.262 124 M C 2.130 178.465 176.300 0.059 0.000 1.067 124 M CA 1.422 56.700 55.300 -0.038 0.000 1.124 124 M CB -0.153 32.442 32.600 -0.007 0.000 1.353 124 M HN 0.001 nan 8.290 nan 0.000 0.410 125 R N -0.163 120.348 120.500 0.020 0.000 2.120 125 R HA -0.172 4.066 4.340 -0.170 0.000 0.234 125 R C 2.034 178.455 176.300 0.203 0.000 1.123 125 R CA 1.349 57.550 56.100 0.168 0.000 0.975 125 R CB -0.351 30.017 30.300 0.113 0.000 0.866 125 R HN 0.310 nan 8.270 nan 0.000 0.446 126 E N 1.104 121.344 120.200 0.067 0.000 2.106 126 E HA -0.138 4.110 4.350 -0.170 0.000 0.192 126 E C 1.765 178.430 176.600 0.109 0.000 0.984 126 E CA 1.896 58.327 56.400 0.051 0.000 0.806 126 E CB -0.035 29.645 29.700 -0.034 0.000 0.750 126 E HN 0.252 nan 8.360 nan 0.000 0.458 127 S N -0.945 114.854 115.700 0.165 0.000 2.489 127 S HA -0.058 4.310 4.470 -0.170 0.000 0.228 127 S C 0.507 175.261 174.600 0.257 0.000 0.995 127 S CA -0.087 58.252 58.200 0.231 0.000 0.934 127 S CB -0.554 62.861 63.200 0.357 0.000 0.771 127 S HN 0.412 nan 8.310 nan 0.000 0.522 128 W N 3.553 124.886 121.300 0.055 0.000 2.303 128 W HA 0.475 5.033 4.660 -0.170 0.000 0.318 128 W C -0.548 175.986 176.519 0.025 0.000 1.362 128 W CA -1.009 56.359 57.345 0.037 0.000 1.234 128 W CB 0.125 29.599 29.460 0.023 0.000 1.248 128 W HN 0.033 nan 8.180 nan 0.000 0.546 129 K N 5.133 125.412 120.400 -0.201 0.000 2.507 129 K HA 0.405 4.623 4.320 -0.170 0.000 0.251 129 K C -1.509 174.883 176.600 -0.347 0.000 0.943 129 K CA -1.050 55.029 56.287 -0.346 0.000 0.794 129 K CB 2.234 34.665 32.500 -0.115 0.000 1.188 129 K HN 0.094 nan 8.250 nan 0.000 0.428 130 V N 5.527 125.171 119.914 -0.450 0.000 2.304 130 V HA 0.128 4.145 4.120 -0.170 0.000 0.269 130 V C 1.182 177.191 176.094 -0.142 0.000 1.036 130 V CA -0.309 61.849 62.300 -0.237 0.000 0.840 130 V CB 0.438 32.106 31.823 -0.258 0.000 1.036 130 V HN 0.768 nan 8.190 nan 0.000 0.466 131 L N 4.419 125.600 121.223 -0.070 0.000 2.072 131 L HA 0.100 4.338 4.340 -0.170 0.000 0.205 131 L C 0.424 177.282 176.870 -0.021 0.000 1.079 131 L CA 1.098 55.915 54.840 -0.039 0.000 0.752 131 L CB 0.008 42.062 42.059 -0.008 0.000 0.906 131 L HN 0.420 nan 8.230 nan 0.000 0.436 132 V N 0.613 120.524 119.914 -0.005 0.000 2.419 132 V HA 0.195 4.213 4.120 -0.170 0.000 0.287 132 V C -0.225 175.877 176.094 0.014 0.000 1.017 132 V CA -1.088 61.220 62.300 0.013 0.000 0.844 132 V CB 1.452 33.300 31.823 0.041 0.000 1.011 132 V HN 0.130 nan 8.190 nan 0.000 0.429 133 K N 5.733 126.135 120.400 0.003 0.000 2.518 133 K HA 0.084 4.302 4.320 -0.170 0.000 0.276 133 K C -1.424 175.194 176.600 0.030 0.000 0.974 133 K CA -0.885 55.407 56.287 0.008 0.000 0.986 133 K CB 0.701 33.203 32.500 0.002 0.000 0.901 133 K HN 0.336 nan 8.250 nan 0.000 0.497 134 P HA -0.243 nan 4.420 nan 0.000 0.218 134 P C 0.765 178.097 177.300 0.054 0.000 1.148 134 P CA 1.383 64.510 63.100 0.046 0.000 0.822 134 P CB 0.073 31.790 31.700 0.028 0.000 0.784 135 E N -0.227 119.997 120.200 0.041 0.000 2.274 135 E HA -0.154 4.094 4.350 -0.170 0.000 0.194 135 E C 0.528 177.154 176.600 0.044 0.000 0.996 135 E CA 1.061 57.485 56.400 0.040 0.000 0.840 135 E CB -0.833 28.884 29.700 0.029 0.000 0.772 135 E HN 0.223 nan 8.360 nan 0.000 0.491 136 D N 0.742 121.168 120.400 0.043 0.000 2.339 136 D HA 0.103 4.641 4.640 -0.170 0.000 0.217 136 D C 0.181 176.517 176.300 0.061 0.000 1.050 136 D CA 0.057 54.083 54.000 0.043 0.000 0.856 136 D CB 0.191 41.010 40.800 0.031 0.000 0.922 136 D HN 0.088 nan 8.370 nan 0.000 0.518 137 R N 1.417 121.964 120.500 0.079 0.000 2.490 137 R HA 0.334 4.572 4.340 -0.170 0.000 0.278 137 R C -2.120 174.254 176.300 0.122 0.000 1.069 137 R CA -1.417 54.748 56.100 0.108 0.000 1.080 137 R CB 0.210 30.592 30.300 0.137 0.000 1.030 137 R HN -0.041 nan 8.270 nan 0.000 0.491 138 P HA 0.007 nan 4.420 nan 0.000 0.270 138 P C -0.461 176.970 177.300 0.218 0.000 1.227 138 P CA 0.025 63.217 63.100 0.152 0.000 0.788 138 P CB 0.593 32.386 31.700 0.155 0.000 0.926 139 K N 0.089 120.589 120.400 0.166 0.000 2.353 139 K HA 0.165 4.383 4.320 -0.170 0.000 0.195 139 K C 0.510 177.202 176.600 0.152 0.000 1.031 139 K CA 0.432 56.833 56.287 0.189 0.000 1.079 139 K CB 0.337 32.897 32.500 0.099 0.000 0.857 139 K HN 0.379 nan 8.250 nan 0.000 0.535 140 K N 0.479 120.881 120.400 0.004 0.000 2.533 140 K HA 0.146 4.364 4.320 -0.170 0.000 0.272 140 K C -1.226 175.060 176.600 -0.523 0.000 0.985 140 K CA -0.777 55.255 56.287 -0.426 0.000 0.876 140 K CB 2.146 34.477 32.500 -0.282 0.000 1.452 140 K HN -0.136 nan 8.250 nan 0.000 0.439 141 Q N 2.333 121.546 119.800 -0.979 0.000 2.263 141 Q HA 0.073 4.311 4.340 -0.170 0.000 0.270 141 Q C -0.228 175.606 176.000 -0.276 0.000 1.104 141 Q CA 0.111 55.498 55.803 -0.693 0.000 0.909 141 Q CB 0.248 28.531 28.738 -0.759 0.000 1.214 141 Q HN 0.503 nan 8.270 nan 0.000 0.400 142 L N 4.100 125.256 121.223 -0.112 0.000 2.672 142 L HA 0.149 4.387 4.340 -0.170 0.000 0.236 142 L C -0.304 176.548 176.870 -0.031 0.000 1.186 142 L CA -0.178 54.631 54.840 -0.053 0.000 0.977 142 L CB -0.968 41.091 42.059 -0.000 0.000 1.203 142 L HN 0.624 nan 8.230 nan 0.000 0.448 143 N N -3.690 114.984 118.700 -0.043 0.000 2.647 143 N HA 0.247 4.885 4.740 -0.170 0.000 0.266 143 N C -0.448 175.043 175.510 -0.031 0.000 1.373 143 N CA -0.792 52.247 53.050 -0.017 0.000 0.807 143 N CB 0.799 39.294 38.487 0.014 0.000 1.513 143 N HN -0.241 nan 8.380 nan 0.000 0.505 144 D N -0.323 120.069 120.400 -0.012 0.000 2.363 144 D HA 0.217 4.754 4.640 -0.170 0.000 0.214 144 D C 0.001 176.303 176.300 0.003 0.000 1.093 144 D CA -0.057 53.935 54.000 -0.013 0.000 0.837 144 D CB 0.020 40.816 40.800 -0.006 0.000 0.948 144 D HN 0.389 nan 8.370 nan 0.000 0.507 145 L N 0.913 122.145 121.223 0.015 0.000 2.483 145 L HA 0.015 4.252 4.340 -0.170 0.000 0.275 145 L C 0.860 177.750 176.870 0.034 0.000 1.220 145 L CA 0.150 55.011 54.840 0.034 0.000 0.833 145 L CB 0.500 42.589 42.059 0.050 0.000 1.102 145 L HN -0.169 nan 8.230 nan 0.000 0.490 146 D N 2.606 123.034 120.400 0.047 0.000 2.639 146 D HA 0.144 4.682 4.640 -0.170 0.000 0.233 146 D C 1.256 177.593 176.300 0.062 0.000 1.161 146 D CA -0.089 53.940 54.000 0.048 0.000 1.003 146 D CB 0.290 41.119 40.800 0.049 0.000 1.034 146 D HN 0.394 nan 8.370 nan 0.000 0.514 147 L N 2.063 123.329 121.223 0.071 0.000 2.010 147 L HA -0.197 4.041 4.340 -0.170 0.000 0.219 147 L C -0.424 176.495 176.870 0.082 0.000 1.077 147 L CA 1.537 56.430 54.840 0.088 0.000 0.773 147 L CB -1.786 40.350 42.059 0.128 0.000 0.892 147 L HN 0.328 nan 8.230 nan 0.000 0.436 148 P HA -0.158 nan 4.420 nan 0.000 0.219 148 P C 0.795 178.129 177.300 0.057 0.000 1.146 148 P CA 1.492 64.674 63.100 0.138 0.000 0.808 148 P CB -0.136 31.663 31.700 0.165 0.000 0.779 149 N N -1.240 117.473 118.700 0.021 0.000 2.279 149 N HA 0.094 4.732 4.740 -0.170 0.000 0.226 149 N C -0.309 175.195 175.510 -0.011 0.000 1.126 149 N CA -0.303 52.737 53.050 -0.018 0.000 0.846 149 N CB -0.553 37.969 38.487 0.059 0.000 1.050 149 N HN -0.058 nan 8.380 nan 0.000 0.502 150 L N 0.677 121.881 121.223 -0.032 0.000 2.371 150 L HA 0.425 4.662 4.340 -0.170 0.000 0.272 150 L C -0.851 175.945 176.870 -0.123 0.000 1.124 150 L CA 0.034 54.889 54.840 0.024 0.000 0.816 150 L CB 0.279 42.363 42.059 0.042 0.000 1.129 150 L HN -0.026 nan 8.230 nan 0.000 0.448 151 F N 2.178 122.049 119.950 -0.132 0.000 2.467 151 F HA 0.351 4.776 4.527 -0.170 0.000 0.336 151 F C 0.432 176.192 175.800 -0.067 0.000 1.123 151 F CA -0.397 57.487 58.000 -0.193 0.000 0.964 151 F CB 1.884 40.611 39.000 -0.455 0.000 1.136 151 F HN 0.343 nan 8.300 nan 0.000 0.447 152 S N 3.637 119.413 115.700 0.128 0.000 2.415 152 S HA 0.565 4.933 4.470 -0.170 0.000 0.313 152 S C -0.756 173.940 174.600 0.160 0.000 1.067 152 S CA -0.475 57.809 58.200 0.140 0.000 1.099 152 S CB -0.123 63.159 63.200 0.137 0.000 0.991 152 S HN 0.355 nan 8.310 nan 0.000 0.491 153 V N 5.300 125.281 119.914 0.112 0.000 2.427 153 V HA 0.377 4.395 4.120 -0.170 0.000 0.286 153 V C 0.565 176.684 176.094 0.042 0.000 1.034 153 V CA -0.687 61.652 62.300 0.064 0.000 0.893 153 V CB 1.782 33.642 31.823 0.063 0.000 0.982 153 V HN 0.761 nan 8.190 nan 0.000 0.452 154 T N 6.665 121.222 114.554 0.004 0.000 2.749 154 T HA 0.421 4.669 4.350 -0.170 0.000 0.295 154 T C 0.224 174.886 174.700 -0.064 0.000 0.936 154 T CA -0.105 61.977 62.100 -0.030 0.000 1.060 154 T CB 0.197 69.024 68.868 -0.068 0.000 0.904 154 T HN 0.417 nan 8.240 nan 0.000 0.500 155 L N 4.573 125.771 121.223 -0.041 0.000 2.701 155 L HA 0.363 4.600 4.340 -0.170 0.000 0.237 155 L C 1.924 178.757 176.870 -0.062 0.000 1.204 155 L CA -0.617 54.205 54.840 -0.029 0.000 1.109 155 L CB -0.185 41.880 42.059 0.010 0.000 1.409 155 L HN 0.665 nan 8.230 nan 0.000 0.428 156 R N 1.079 121.507 120.500 -0.120 0.000 2.383 156 R HA -0.274 3.964 4.340 -0.170 0.000 0.213 156 R C 1.079 177.237 176.300 -0.237 0.000 1.056 156 R CA 2.765 58.749 56.100 -0.194 0.000 0.805 156 R CB -0.043 30.157 30.300 -0.166 0.000 0.844 156 R HN 0.536 nan 8.270 nan 0.000 0.417 157 D N -0.748 119.606 120.400 -0.077 0.000 2.315 157 D HA -0.120 4.418 4.640 -0.170 0.000 0.211 157 D C 1.265 177.666 176.300 0.169 0.000 0.977 157 D CA 1.315 55.358 54.000 0.072 0.000 0.894 157 D CB -0.048 40.864 40.800 0.186 0.000 0.910 157 D HN 0.469 nan 8.370 nan 0.000 0.490 158 A N -0.323 122.544 122.820 0.078 0.000 2.178 158 A HA 0.428 4.646 4.320 -0.170 0.000 0.211 158 A C 1.726 179.378 177.584 0.113 0.000 1.157 158 A CA 0.708 52.809 52.037 0.106 0.000 0.780 158 A CB -0.247 18.795 19.000 0.069 0.000 0.828 158 A HN 0.208 nan 8.150 nan 0.000 0.476 159 G N -0.440 108.395 108.800 0.059 0.000 2.314 159 G HA2 -0.203 3.655 3.960 -0.170 0.000 0.292 159 G HA3 -0.203 3.655 3.960 -0.170 0.000 0.292 159 G C -0.193 174.740 174.900 0.054 0.000 1.059 159 G CA 0.656 45.801 45.100 0.075 0.000 0.982 159 G HN 0.721 nan 8.290 nan 0.000 0.505 160 Q N -1.587 118.227 119.800 0.022 0.000 2.648 160 Q HA 0.779 5.017 4.340 -0.170 0.000 0.300 160 Q C -0.108 175.902 176.000 0.017 0.000 0.954 160 Q CA -0.851 54.969 55.803 0.029 0.000 0.757 160 Q CB 2.053 30.815 28.738 0.040 0.000 1.482 160 Q HN 0.863 nan 8.270 nan 0.000 0.437 161 I N -2.758 117.830 120.570 0.030 0.000 2.994 161 I HA 0.971 5.039 4.170 -0.170 0.000 0.306 161 I C -1.557 174.589 176.117 0.048 0.000 1.195 161 I CA -1.005 60.317 61.300 0.036 0.000 1.001 161 I CB 2.412 40.437 38.000 0.041 0.000 1.244 161 I HN 0.583 nan 8.210 nan 0.000 0.437 162 A N 5.232 128.086 122.820 0.057 0.000 2.374 162 A HA 0.783 5.001 4.320 -0.170 0.000 0.305 162 A C -0.997 176.637 177.584 0.083 0.000 1.053 162 A CA -0.605 51.471 52.037 0.066 0.000 0.726 162 A CB 1.248 20.287 19.000 0.065 0.000 1.229 162 A HN 0.763 nan 8.150 nan 0.000 0.431 163 L N 3.158 124.431 121.223 0.084 0.000 2.261 163 L HA 0.410 4.648 4.340 -0.170 0.000 0.289 163 L C -0.747 176.190 176.870 0.112 0.000 1.059 163 L CA -0.581 54.316 54.840 0.096 0.000 0.816 163 L CB 1.023 43.131 42.059 0.082 0.000 1.191 163 L HN 0.437 nan 8.230 nan 0.000 0.431 164 V N 2.133 122.134 119.914 0.146 0.000 2.417 164 V HA 0.148 4.165 4.120 -0.170 0.000 0.291 164 V C -0.117 176.103 176.094 0.210 0.000 1.024 164 V CA -0.771 61.633 62.300 0.174 0.000 0.861 164 V CB 1.971 33.920 31.823 0.210 0.000 0.985 164 V HN 0.646 nan 8.190 nan 0.000 0.436 165 D N 3.718 124.232 120.400 0.189 0.000 2.401 165 D HA 0.302 4.840 4.640 -0.170 0.000 0.254 165 D C 1.381 177.851 176.300 0.283 0.000 1.192 165 D CA 0.825 54.942 54.000 0.195 0.000 0.885 165 D CB 1.578 42.461 40.800 0.138 0.000 1.147 165 D HN 0.626 nan 8.370 nan 0.000 0.478 166 G N 3.480 112.477 108.800 0.328 0.000 2.491 166 G HA2 -0.305 3.553 3.960 -0.170 0.000 0.218 166 G HA3 -0.305 3.553 3.960 -0.170 0.000 0.218 166 G C 1.168 176.311 174.900 0.404 0.000 1.180 166 G CA 0.674 46.043 45.100 0.449 0.000 0.774 166 G HN 0.543 nan 8.290 nan 0.000 0.562 167 D N 0.006 120.553 120.400 0.245 0.000 2.162 167 D HA -0.044 4.494 4.640 -0.170 0.000 0.205 167 D C 2.981 179.348 176.300 0.111 0.000 0.964 167 D CA 1.423 55.521 54.000 0.163 0.000 0.847 167 D CB -0.250 40.618 40.800 0.112 0.000 0.988 167 D HN 0.446 nan 8.370 nan 0.000 0.480 168 S N -0.110 115.655 115.700 0.107 0.000 2.461 168 S HA -0.045 4.323 4.470 -0.170 0.000 0.228 168 S C 0.959 175.592 174.600 0.055 0.000 1.005 168 S CA 0.436 58.676 58.200 0.066 0.000 0.942 168 S CB 0.209 63.447 63.200 0.063 0.000 0.776 168 S HN -0.061 nan 8.310 nan 0.000 0.514 169 K N 0.088 120.545 120.400 0.094 0.000 3.281 169 K HA -0.104 4.114 4.320 -0.170 0.000 0.295 169 K C -0.763 175.865 176.600 0.046 0.000 1.233 169 K CA 1.037 57.351 56.287 0.045 0.000 0.866 169 K CB -1.953 30.489 32.500 -0.097 0.000 1.265 169 K HN 0.639 nan 8.250 nan 0.000 0.482 170 K N -0.001 120.446 120.400 0.078 0.000 2.203 170 K HA 0.482 4.700 4.320 -0.170 0.000 0.251 170 K C 0.050 176.700 176.600 0.083 0.000 0.944 170 K CA -0.912 55.412 56.287 0.062 0.000 0.829 170 K CB 1.531 34.058 32.500 0.045 0.000 1.125 170 K HN -0.013 nan 8.250 nan 0.000 0.430 171 I N 3.133 123.744 120.570 0.068 0.000 2.494 171 I HA -0.098 3.970 4.170 -0.170 0.000 0.289 171 I C 1.239 177.395 176.117 0.066 0.000 1.106 171 I CA -0.033 61.311 61.300 0.073 0.000 1.369 171 I CB 0.665 38.701 38.000 0.060 0.000 1.410 171 I HN 0.493 nan 8.210 nan 0.000 0.523 172 V N 5.481 125.439 119.914 0.075 0.000 2.591 172 V HA -0.047 3.971 4.120 -0.170 0.000 0.249 172 V C 0.587 176.716 176.094 0.058 0.000 1.053 172 V CA 1.294 63.634 62.300 0.066 0.000 1.068 172 V CB -0.541 31.327 31.823 0.074 0.000 0.689 172 V HN 0.790 nan 8.190 nan 0.000 0.462 173 K N -1.136 119.301 120.400 0.061 0.000 2.622 173 K HA 0.481 4.699 4.320 -0.170 0.000 0.273 173 K C -1.916 174.717 176.600 0.055 0.000 0.957 173 K CA -0.332 55.988 56.287 0.055 0.000 0.861 173 K CB 2.026 34.559 32.500 0.055 0.000 1.405 173 K HN -0.196 nan 8.250 nan 0.000 0.406 174 V N 4.799 124.743 119.914 0.050 0.000 2.448 174 V HA 0.606 4.623 4.120 -0.170 0.000 0.295 174 V C -0.347 175.775 176.094 0.047 0.000 1.025 174 V CA -0.650 61.679 62.300 0.049 0.000 0.859 174 V CB 1.372 33.222 31.823 0.046 0.000 0.988 174 V HN 0.653 nan 8.190 nan 0.000 0.431 175 I N 3.091 123.689 120.570 0.047 0.000 2.509 175 I HA 0.420 4.488 4.170 -0.170 0.000 0.293 175 I C -0.683 175.460 176.117 0.045 0.000 1.020 175 I CA -0.706 60.621 61.300 0.046 0.000 1.088 175 I CB 2.150 40.178 38.000 0.047 0.000 1.267 175 I HN 0.491 nan 8.210 nan 0.000 0.430 176 D N 4.769 125.196 120.400 0.046 0.000 2.348 176 D HA 0.297 4.835 4.640 -0.170 0.000 0.253 176 D C 0.307 176.636 176.300 0.049 0.000 1.161 176 D CA 0.304 54.333 54.000 0.049 0.000 0.876 176 D CB 1.418 42.248 40.800 0.050 0.000 1.160 176 D HN 0.663 nan 8.370 nan 0.000 0.459 177 T N -1.401 113.183 114.554 0.051 0.000 2.604 177 T HA 0.673 4.920 4.350 -0.170 0.000 0.267 177 T C 0.682 175.419 174.700 0.061 0.000 0.923 177 T CA -0.942 61.186 62.100 0.047 0.000 1.077 177 T CB 0.792 69.679 68.868 0.032 0.000 1.392 177 T HN 0.198 nan 8.240 nan 0.000 0.531 178 G N -0.765 108.067 108.800 0.054 0.000 2.651 178 G HA2 0.404 4.262 3.960 -0.170 0.000 0.260 178 G HA3 0.404 4.262 3.960 -0.170 0.000 0.260 178 G C -1.091 173.873 174.900 0.108 0.000 1.216 178 G CA -0.566 44.580 45.100 0.077 0.000 0.913 178 G HN 0.685 nan 8.290 nan 0.000 0.535 179 Y N 0.826 121.137 120.300 0.019 0.000 2.442 179 Y HA 0.332 4.780 4.550 -0.170 0.000 0.330 179 Y C 0.860 176.783 175.900 0.038 0.000 1.129 179 Y CA 0.196 58.314 58.100 0.030 0.000 1.365 179 Y CB 0.460 38.938 38.460 0.030 0.000 1.233 179 Y HN 1.276 nan 8.280 nan 0.000 0.529 180 A N 4.042 126.455 122.820 -0.680 0.000 2.362 180 A HA -0.163 4.055 4.320 -0.170 0.000 0.290 180 A C 0.034 177.519 177.584 -0.165 0.000 1.441 180 A CA 0.561 52.304 52.037 -0.490 0.000 0.743 180 A CB -2.540 16.117 19.000 -0.572 0.000 1.125 180 A HN 0.676 nan 8.150 nan 0.000 0.378 181 V N 1.404 121.252 119.914 -0.110 0.000 2.752 181 V HA -0.065 3.952 4.120 -0.170 0.000 0.306 181 V C 1.684 177.770 176.094 -0.012 0.000 1.099 181 V CA 1.673 63.952 62.300 -0.034 0.000 1.240 181 V CB 0.597 32.405 31.823 -0.025 0.000 0.887 181 V HN 0.852 nan 8.190 nan 0.000 0.499 182 H N 3.917 122.953 119.070 -0.055 0.000 2.476 182 H HA 0.425 4.879 4.556 -0.171 0.000 0.292 182 H C 0.455 175.801 175.328 0.029 0.000 1.019 182 H CA 1.028 57.062 56.048 -0.022 0.000 1.330 182 H CB 0.540 30.276 29.762 -0.043 0.000 1.451 182 H HN 0.672 nan 8.280 nan 0.000 0.535 183 I N -2.828 117.766 120.570 0.039 0.000 3.006 183 I HA 0.547 4.614 4.170 -0.170 0.000 0.306 183 I C -1.183 174.707 176.117 -0.379 0.000 1.250 183 I CA -1.025 60.154 61.300 -0.201 0.000 0.996 183 I CB 2.689 40.520 38.000 -0.283 0.000 1.261 183 I HN -0.227 nan 8.210 nan 0.000 0.442 184 S N 2.577 117.760 115.700 -0.861 0.000 2.537 184 S HA 0.736 5.104 4.470 -0.170 0.000 0.301 184 S C -0.662 173.571 174.600 -0.611 0.000 1.092 184 S CA -0.800 57.089 58.200 -0.518 0.000 1.048 184 S CB 1.461 64.524 63.200 -0.229 0.000 1.053 184 S HN 0.480 nan 8.310 nan 0.000 0.501 185 R N 1.473 121.788 120.500 -0.308 0.000 2.740 185 R HA 0.498 4.736 4.340 -0.170 0.000 0.273 185 R C -1.238 174.990 176.300 -0.121 0.000 0.998 185 R CA -0.728 55.236 56.100 -0.226 0.000 0.900 185 R CB 1.528 31.710 30.300 -0.196 0.000 1.223 185 R HN 0.491 nan 8.270 nan 0.000 0.466 186 M N 0.928 120.474 119.600 -0.090 0.000 2.472 186 M HA 0.312 4.690 4.480 -0.170 0.000 0.331 186 M C 0.659 176.931 176.300 -0.046 0.000 1.170 186 M CA -0.650 54.614 55.300 -0.060 0.000 1.009 186 M CB 1.737 34.294 32.600 -0.072 0.000 1.672 186 M HN 0.687 nan 8.290 nan 0.000 0.453 187 S N 1.039 116.729 115.700 -0.017 0.000 2.603 187 S HA 0.467 4.835 4.470 -0.170 0.000 0.268 187 S C 1.106 175.685 174.600 -0.034 0.000 1.317 187 S CA -0.108 58.093 58.200 0.002 0.000 1.012 187 S CB 0.820 64.066 63.200 0.076 0.000 0.926 187 S HN 0.735 nan 8.310 nan 0.000 0.539 188 A N 1.500 124.308 122.820 -0.021 0.000 2.070 188 A HA -0.015 4.202 4.320 -0.170 0.000 0.220 188 A C 2.311 179.871 177.584 -0.040 0.000 1.159 188 A CA 1.587 53.602 52.037 -0.036 0.000 0.656 188 A CB -1.343 17.662 19.000 0.007 0.000 0.800 188 A HN 1.296 nan 8.150 nan 0.000 0.453 189 S N -2.111 113.569 115.700 -0.033 0.000 2.496 189 S HA 0.336 4.704 4.470 -0.170 0.000 0.224 189 S C 1.550 176.124 174.600 -0.043 0.000 0.996 189 S CA 1.136 59.313 58.200 -0.038 0.000 0.927 189 S CB -0.328 62.822 63.200 -0.085 0.000 0.774 189 S HN 1.873 nan 8.310 nan 0.000 0.524 190 G N 1.732 110.491 108.800 -0.069 0.000 2.179 190 G HA2 -0.343 3.515 3.960 -0.170 0.000 0.260 190 G HA3 -0.343 3.515 3.960 -0.170 0.000 0.260 190 G C 0.816 175.654 174.900 -0.104 0.000 0.977 190 G CA 0.482 45.559 45.100 -0.039 0.000 0.641 190 G HN 0.614 nan 8.290 nan 0.000 0.533 191 R N -0.981 119.322 120.500 -0.330 0.000 2.128 191 R HA 0.288 4.526 4.340 -0.170 0.000 0.211 191 R C 0.238 176.123 176.300 -0.693 0.000 1.067 191 R CA 0.444 56.079 56.100 -0.775 0.000 1.010 191 R CB 0.120 29.489 30.300 -1.552 0.000 0.922 191 R HN 0.359 nan 8.270 nan 0.000 0.457 192 Y N 0.850 121.020 120.300 -0.216 0.000 2.360 192 Y HA 0.360 4.808 4.550 -0.171 0.000 0.337 192 Y C -0.149 175.694 175.900 -0.094 0.000 1.039 192 Y CA -0.855 57.160 58.100 -0.142 0.000 1.109 192 Y CB 1.542 39.919 38.460 -0.137 0.000 1.201 192 Y HN -0.030 nan 8.280 nan 0.000 0.458 193 L N 5.187 126.470 121.223 0.099 0.000 2.295 193 L HA 0.587 4.825 4.340 -0.170 0.000 0.285 193 L C -1.405 175.481 176.870 0.026 0.000 1.035 193 L CA -0.718 54.143 54.840 0.035 0.000 0.806 193 L CB 1.087 43.163 42.059 0.029 0.000 1.214 193 L HN 0.656 nan 8.230 nan 0.000 0.426 194 L N 5.765 126.974 121.223 -0.023 0.000 2.362 194 L HA 0.649 4.887 4.340 -0.170 0.000 0.275 194 L C -0.530 176.296 176.870 -0.072 0.000 0.998 194 L CA -0.779 54.034 54.840 -0.044 0.000 0.820 194 L CB 2.070 44.090 42.059 -0.066 0.000 1.270 194 L HN 0.425 nan 8.230 nan 0.000 0.415 195 V N 1.431 121.314 119.914 -0.052 0.000 2.876 195 V HA 0.703 4.721 4.120 -0.170 0.000 0.312 195 V C -0.955 175.111 176.094 -0.046 0.000 1.085 195 V CA -0.703 61.563 62.300 -0.057 0.000 0.945 195 V CB 2.330 34.139 31.823 -0.024 0.000 1.017 195 V HN 0.702 nan 8.190 nan 0.000 0.428 196 I N 2.207 122.747 120.570 -0.049 0.000 2.569 196 I HA 0.821 4.888 4.170 -0.170 0.000 0.290 196 I C 0.464 176.568 176.117 -0.021 0.000 1.088 196 I CA -0.306 60.970 61.300 -0.040 0.000 1.047 196 I CB 1.774 39.735 38.000 -0.065 0.000 1.237 196 I HN 1.057 nan 8.210 nan 0.000 0.421 197 G N 5.059 113.851 108.800 -0.013 0.000 2.504 197 G HA2 0.270 4.127 3.960 -0.170 0.000 0.288 197 G HA3 0.270 4.127 3.960 -0.170 0.000 0.288 197 G C 0.659 175.553 174.900 -0.011 0.000 1.182 197 G CA -0.698 44.403 45.100 0.002 0.000 0.894 197 G HN 0.863 nan 8.290 nan 0.000 0.521 198 R N -0.655 119.854 120.500 0.015 0.000 2.241 198 R HA -0.062 4.176 4.340 -0.170 0.000 0.224 198 R C 0.743 177.033 176.300 -0.017 0.000 1.101 198 R CA 1.580 57.669 56.100 -0.018 0.000 0.995 198 R CB -0.142 30.189 30.300 0.052 0.000 0.870 198 R HN 0.468 nan 8.270 nan 0.000 0.463 199 D N 0.374 120.787 120.400 0.021 0.000 2.328 199 D HA 0.134 4.672 4.640 -0.170 0.000 0.226 199 D C 0.778 177.025 176.300 -0.088 0.000 1.066 199 D CA 0.411 54.404 54.000 -0.011 0.000 0.861 199 D CB 0.535 41.357 40.800 0.037 0.000 0.912 199 D HN 0.319 nan 8.370 nan 0.000 0.521 200 A N -0.236 122.531 122.820 -0.090 0.000 3.021 200 A HA -0.303 3.915 4.320 -0.170 0.000 0.257 200 A C 0.738 178.273 177.584 -0.081 0.000 1.277 200 A CA 0.919 52.886 52.037 -0.116 0.000 1.012 200 A CB -2.426 16.459 19.000 -0.192 0.000 1.147 200 A HN 0.503 nan 8.150 nan 0.000 0.861 201 R N 0.087 120.562 120.500 -0.041 0.000 2.265 201 R HA 0.657 4.895 4.340 -0.170 0.000 0.314 201 R C -0.388 175.916 176.300 0.005 0.000 1.053 201 R CA -0.417 55.684 56.100 0.001 0.000 0.931 201 R CB 0.271 30.586 30.300 0.025 0.000 1.024 201 R HN 0.496 nan 8.270 nan 0.000 0.457 202 I N 3.343 123.924 120.570 0.019 0.000 2.493 202 I HA 0.284 4.352 4.170 -0.170 0.000 0.298 202 I C -0.496 175.638 176.117 0.029 0.000 0.998 202 I CA -0.660 60.645 61.300 0.009 0.000 1.137 202 I CB 2.023 40.022 38.000 -0.003 0.000 1.310 202 I HN 0.499 nan 8.210 nan 0.000 0.445 203 D N 6.712 127.122 120.400 0.017 0.000 2.757 203 D HA 0.335 4.873 4.640 -0.170 0.000 0.249 203 D C -0.955 175.355 176.300 0.017 0.000 1.168 203 D CA -0.358 53.658 54.000 0.027 0.000 0.870 203 D CB 2.706 43.525 40.800 0.031 0.000 1.411 203 D HN 0.384 nan 8.370 nan 0.000 0.525 204 M N 3.573 123.185 119.600 0.019 0.000 2.080 204 M HA 0.412 4.789 4.480 -0.170 0.000 0.350 204 M C -1.180 175.158 176.300 0.063 0.000 1.173 204 M CA -0.335 54.973 55.300 0.013 0.000 1.052 204 M CB 0.561 33.130 32.600 -0.052 0.000 1.577 204 M HN 0.284 nan 8.290 nan 0.000 0.455 205 I N 3.727 124.360 120.570 0.104 0.000 2.404 205 I HA 0.272 4.340 4.170 -0.170 0.000 0.293 205 I C -0.592 175.643 176.117 0.196 0.000 0.992 205 I CA -0.667 60.707 61.300 0.124 0.000 1.149 205 I CB 1.801 39.849 38.000 0.080 0.000 1.315 205 I HN 0.522 nan 8.210 nan 0.000 0.446 206 D N 6.316 126.820 120.400 0.173 0.000 2.359 206 D HA 0.272 4.810 4.640 -0.170 0.000 0.230 206 D C 0.553 176.868 176.300 0.024 0.000 1.118 206 D CA -0.135 53.902 54.000 0.062 0.000 0.844 206 D CB 1.188 42.068 40.800 0.134 0.000 1.059 206 D HN 0.419 nan 8.370 nan 0.000 0.493 207 L N 2.775 123.976 121.223 -0.037 0.000 2.599 207 L HA 0.075 4.313 4.340 -0.170 0.000 0.230 207 L C 1.015 178.040 176.870 0.257 0.000 1.141 207 L CA -0.015 54.878 54.840 0.088 0.000 0.877 207 L CB 0.038 42.144 42.059 0.078 0.000 1.009 207 L HN 0.471 nan 8.230 nan 0.000 0.447 208 W N 0.580 121.824 121.300 -0.094 0.000 3.077 208 W HA 0.298 4.856 4.660 -0.170 0.000 0.266 208 W C 1.315 177.814 176.519 -0.033 0.000 1.300 208 W CA -1.028 56.274 57.345 -0.072 0.000 1.586 208 W CB -0.325 29.069 29.460 -0.109 0.000 1.103 208 W HN -0.077 nan 8.180 nan 0.000 0.652 209 A N 1.099 124.034 122.820 0.191 0.000 2.407 209 A HA 0.157 4.375 4.320 -0.170 0.000 0.248 209 A C 1.650 179.284 177.584 0.083 0.000 1.082 209 A CA -0.176 51.933 52.037 0.120 0.000 0.785 209 A CB 0.569 19.630 19.000 0.101 0.000 1.020 209 A HN 0.013 nan 8.150 nan 0.000 0.489 210 K N 0.488 120.923 120.400 0.059 0.000 2.090 210 K HA -0.189 4.029 4.320 -0.170 0.000 0.218 210 K C 0.306 176.932 176.600 0.044 0.000 1.055 210 K CA 1.794 58.105 56.287 0.040 0.000 0.941 210 K CB -0.130 32.390 32.500 0.034 0.000 0.722 210 K HN 0.800 nan 8.250 nan 0.000 0.458 211 E N 0.335 120.566 120.200 0.051 0.000 2.224 211 E HA 0.235 4.483 4.350 -0.170 0.000 0.265 211 E C -2.613 174.025 176.600 0.063 0.000 0.878 211 E CA -2.369 54.063 56.400 0.053 0.000 0.759 211 E CB 2.291 32.019 29.700 0.045 0.000 1.164 211 E HN -0.079 nan 8.360 nan 0.000 0.414 212 P HA -0.031 nan 4.420 nan 0.000 0.260 212 P C -0.549 176.791 177.300 0.066 0.000 1.207 212 P CA 0.300 63.444 63.100 0.072 0.000 0.780 212 P CB 0.122 31.865 31.700 0.071 0.000 0.789 213 T N 0.358 114.955 114.554 0.071 0.000 2.883 213 T HA 0.496 4.744 4.350 -0.170 0.000 0.296 213 T C -0.272 174.472 174.700 0.074 0.000 1.117 213 T CA -1.205 60.934 62.100 0.065 0.000 1.006 213 T CB 1.551 70.454 68.868 0.059 0.000 1.191 213 T HN 0.063 nan 8.240 nan 0.000 0.508 214 K N 0.739 121.176 120.400 0.063 0.000 2.295 214 K HA 0.436 4.654 4.320 -0.170 0.000 0.270 214 K C 0.935 177.572 176.600 0.060 0.000 1.011 214 K CA -0.326 55.999 56.287 0.062 0.000 0.953 214 K CB 1.116 33.646 32.500 0.049 0.000 0.956 214 K HN 0.552 nan 8.250 nan 0.000 0.477 215 V N -1.868 118.083 119.914 0.061 0.000 3.548 215 V HA 0.506 4.524 4.120 -0.170 0.000 0.279 215 V C 0.095 176.202 176.094 0.022 0.000 1.446 215 V CA 0.076 62.405 62.300 0.049 0.000 1.023 215 V CB 0.144 32.012 31.823 0.076 0.000 0.820 215 V HN 0.721 nan 8.190 nan 0.000 0.438 216 A N 0.803 123.641 122.820 0.029 0.000 2.567 216 A HA 0.760 4.978 4.320 -0.170 0.000 0.291 216 A C -1.070 176.556 177.584 0.071 0.000 1.048 216 A CA 0.053 52.119 52.037 0.049 0.000 0.661 216 A CB 1.305 20.354 19.000 0.081 0.000 1.288 216 A HN 0.785 nan 8.150 nan 0.000 0.424 217 E N 0.128 120.398 120.200 0.117 0.000 2.429 217 E HA 0.844 5.091 4.350 -0.170 0.000 0.280 217 E C -1.295 175.431 176.600 0.209 0.000 1.068 217 E CA -0.708 55.766 56.400 0.123 0.000 0.837 217 E CB 1.773 31.524 29.700 0.085 0.000 1.357 217 E HN 1.619 nan 8.360 nan 0.000 0.455 218 I N -0.375 120.299 120.570 0.174 0.000 2.739 218 I HA 0.304 4.372 4.170 -0.170 0.000 0.295 218 I C -2.194 174.018 176.117 0.159 0.000 1.677 218 I CA -0.641 60.787 61.300 0.214 0.000 0.976 218 I CB 2.020 40.151 38.000 0.218 0.000 1.430 218 I HN 0.662 nan 8.210 nan 0.000 0.525 219 K N 5.376 125.913 120.400 0.227 0.000 2.265 219 K HA 0.522 4.739 4.320 -0.170 0.000 0.267 219 K C 0.098 176.881 176.600 0.304 0.000 0.994 219 K CA -0.525 55.871 56.287 0.182 0.000 0.860 219 K CB 1.130 33.761 32.500 0.219 0.000 1.099 219 K HN 0.556 nan 8.250 nan 0.000 0.448 220 I N 0.082 120.702 120.570 0.082 0.000 3.976 220 I HA 0.450 4.518 4.170 -0.170 0.000 0.337 220 I C 0.364 176.455 176.117 -0.044 0.000 1.359 220 I CA -0.320 61.058 61.300 0.131 0.000 1.098 220 I CB 1.102 39.132 38.000 0.049 0.000 1.027 220 I HN 0.605 nan 8.210 nan 0.000 0.394 221 G N 0.271 108.747 108.800 -0.540 0.000 2.325 221 G HA2 0.348 4.206 3.960 -0.170 0.000 0.295 221 G HA3 0.348 4.206 3.960 -0.170 0.000 0.295 221 G C -0.568 173.850 174.900 -0.803 0.000 1.274 221 G CA -0.458 44.262 45.100 -0.633 0.000 0.857 221 G HN -0.044 nan 8.290 nan 0.000 0.499 222 I N 0.087 120.439 120.570 -0.363 0.000 3.708 222 I HA 0.367 4.435 4.170 -0.170 0.000 0.302 222 I C 0.603 176.671 176.117 -0.081 0.000 1.255 222 I CA 0.685 61.850 61.300 -0.224 0.000 1.362 222 I CB 0.661 38.680 38.000 0.033 0.000 1.100 222 I HN 0.554 nan 8.210 nan 0.000 0.434 223 E N 0.258 120.454 120.200 -0.007 0.000 2.321 223 E HA 0.710 4.958 4.350 -0.170 0.000 0.281 223 E C -1.436 175.143 176.600 -0.035 0.000 0.910 223 E CA -0.553 55.858 56.400 0.018 0.000 0.770 223 E CB 1.654 31.452 29.700 0.163 0.000 1.225 223 E HN 0.066 nan 8.360 nan 0.000 0.417 224 A N 3.311 126.022 122.820 -0.181 0.000 2.567 224 A HA 0.765 4.983 4.320 -0.170 0.000 0.289 224 A C -0.388 176.939 177.584 -0.427 0.000 1.177 224 A CA -0.561 51.322 52.037 -0.257 0.000 0.694 224 A CB 1.630 20.545 19.000 -0.142 0.000 1.292 224 A HN 0.579 nan 8.150 nan 0.000 0.425 225 R N -0.950 119.322 120.500 -0.381 0.000 2.709 225 R HA 0.242 4.480 4.340 -0.170 0.000 0.200 225 R C 0.194 176.372 176.300 -0.203 0.000 0.974 225 R CA 0.690 56.544 56.100 -0.408 0.000 1.416 225 R CB 0.478 30.414 30.300 -0.606 0.000 1.709 225 R HN 0.641 nan 8.270 nan 0.000 0.546 226 S N 0.355 115.959 115.700 -0.159 0.000 2.600 226 S HA 0.726 5.094 4.470 -0.170 0.000 0.300 226 S C -1.341 173.173 174.600 -0.143 0.000 1.087 226 S CA -0.523 57.597 58.200 -0.133 0.000 0.965 226 S CB 1.946 65.070 63.200 -0.126 0.000 1.089 226 S HN -0.036 nan 8.310 nan 0.000 0.496 227 V N 2.232 122.048 119.914 -0.163 0.000 3.048 227 V HA 0.852 4.870 4.120 -0.170 0.000 0.303 227 V C -1.653 174.316 176.094 -0.208 0.000 1.214 227 V CA -0.334 61.857 62.300 -0.182 0.000 0.984 227 V CB 2.209 33.944 31.823 -0.146 0.000 1.054 227 V HN 1.033 nan 8.190 nan 0.000 0.430 228 E N 2.894 122.942 120.200 -0.253 0.000 2.430 228 E HA 0.737 4.985 4.350 -0.170 0.000 0.279 228 E C -1.761 174.729 176.600 -0.183 0.000 1.003 228 E CA -0.264 56.004 56.400 -0.220 0.000 0.801 228 E CB 2.440 31.981 29.700 -0.265 0.000 1.313 228 E HN 0.785 nan 8.360 nan 0.000 0.459 229 S N 0.621 116.315 115.700 -0.010 0.000 2.536 229 S HA 0.571 4.938 4.470 -0.170 0.000 0.298 229 S C -1.045 173.732 174.600 0.295 0.000 1.083 229 S CA -0.326 57.936 58.200 0.103 0.000 0.995 229 S CB 0.736 63.953 63.200 0.028 0.000 1.058 229 S HN 0.650 nan 8.310 nan 0.000 0.488 230 S N 3.450 119.312 115.700 0.271 0.000 2.515 230 S HA 0.263 4.631 4.470 -0.170 0.000 0.285 230 S C 0.256 174.901 174.600 0.075 0.000 1.265 230 S CA -0.258 57.952 58.200 0.017 0.000 1.079 230 S CB 0.316 63.303 63.200 -0.355 0.000 0.877 230 S HN 0.754 nan 8.310 nan 0.000 0.493 231 K N 1.314 121.757 120.400 0.071 0.000 2.413 231 K HA 0.189 4.407 4.320 -0.170 0.000 0.204 231 K C -0.384 176.247 176.600 0.052 0.000 1.041 231 K CA -0.315 55.982 56.287 0.017 0.000 1.082 231 K CB 0.272 32.695 32.500 -0.128 0.000 0.871 231 K HN 0.647 nan 8.250 nan 0.000 0.535 232 F N 3.219 123.177 119.950 0.014 0.000 2.484 232 F HA 0.091 4.515 4.527 -0.172 0.000 0.360 232 F C 0.638 176.561 175.800 0.204 0.000 1.101 232 F CA -0.680 57.355 58.000 0.058 0.000 1.251 232 F CB 0.554 39.545 39.000 -0.015 0.000 1.132 232 F HN -0.228 nan 8.300 nan 0.000 0.570 233 K N 4.029 124.074 120.400 -0.592 0.000 2.466 233 K HA 0.275 4.493 4.320 -0.170 0.000 0.278 233 K C 0.895 177.409 176.600 -0.143 0.000 1.048 233 K CA 1.192 57.255 56.287 -0.373 0.000 1.088 233 K CB -0.327 31.871 32.500 -0.504 0.000 0.884 233 K HN 1.019 nan 8.250 nan 0.000 0.478 234 G N 3.728 112.503 108.800 -0.041 0.000 2.157 234 G HA2 -0.262 3.596 3.960 -0.170 0.000 0.239 234 G HA3 -0.262 3.596 3.960 -0.170 0.000 0.239 234 G C -0.164 174.606 174.900 -0.216 0.000 0.982 234 G CA 0.179 45.216 45.100 -0.104 0.000 0.650 234 G HN 0.688 nan 8.290 nan 0.000 0.527 235 Y N 1.013 121.345 120.300 0.054 0.000 2.698 235 Y HA 0.372 4.820 4.550 -0.170 0.000 0.261 235 Y C 0.889 176.767 175.900 -0.037 0.000 1.104 235 Y CA -0.719 57.409 58.100 0.047 0.000 1.145 235 Y CB 0.606 39.191 38.460 0.209 0.000 1.191 235 Y HN 0.298 nan 8.280 nan 0.000 0.564 236 E N 1.493 121.723 120.200 0.049 0.000 2.406 236 E HA -0.032 4.216 4.350 -0.170 0.000 0.258 236 E C -0.442 176.142 176.600 -0.028 0.000 1.043 236 E CA 0.427 56.835 56.400 0.014 0.000 0.929 236 E CB 0.214 29.914 29.700 -0.001 0.000 0.969 236 E HN 0.371 nan 8.360 nan 0.000 0.462 237 D N 2.368 122.752 120.400 -0.028 0.000 2.837 237 D HA -0.213 4.325 4.640 -0.170 0.000 0.230 237 D C 0.710 176.918 176.300 -0.153 0.000 1.152 237 D CA 0.488 54.450 54.000 -0.065 0.000 0.736 237 D CB -0.449 40.335 40.800 -0.028 0.000 1.084 237 D HN 0.389 nan 8.370 nan 0.000 0.429 238 R N -1.035 119.344 120.500 -0.201 0.000 2.090 238 R HA 0.124 4.362 4.340 -0.170 0.000 0.219 238 R C 0.301 176.135 176.300 -0.777 0.000 1.100 238 R CA 1.254 57.067 56.100 -0.477 0.000 0.991 238 R CB 0.208 30.271 30.300 -0.394 0.000 0.893 238 R HN 0.344 nan 8.270 nan 0.000 0.443 239 Y N -1.693 118.545 120.300 -0.103 0.000 2.588 239 Y HA 0.365 4.813 4.550 -0.171 0.000 0.343 239 Y C -0.465 175.430 175.900 -0.008 0.000 1.065 239 Y CA -0.898 57.158 58.100 -0.073 0.000 1.038 239 Y CB 2.143 40.533 38.460 -0.117 0.000 1.297 239 Y HN -0.315 nan 8.280 nan 0.000 0.467 240 T N 3.398 118.031 114.554 0.131 0.000 2.881 240 T HA 0.561 4.809 4.350 -0.170 0.000 0.291 240 T C -1.159 173.445 174.700 -0.160 0.000 0.990 240 T CA -0.422 61.653 62.100 -0.043 0.000 0.976 240 T CB 0.896 69.724 68.868 -0.066 0.000 0.970 240 T HN 0.566 nan 8.240 nan 0.000 0.438 241 I N 2.547 122.866 120.570 -0.418 0.000 2.648 241 I HA 0.874 4.941 4.170 -0.170 0.000 0.304 241 I C -1.002 174.911 176.117 -0.340 0.000 1.009 241 I CA -0.792 60.222 61.300 -0.476 0.000 1.114 241 I CB 1.337 38.730 38.000 -1.013 0.000 1.293 241 I HN 0.753 nan 8.210 nan 0.000 0.449 242 A N 4.060 126.757 122.820 -0.206 0.000 2.574 242 A HA 0.760 4.978 4.320 -0.170 0.000 0.297 242 A C -0.875 176.683 177.584 -0.045 0.000 1.062 242 A CA -0.362 51.595 52.037 -0.134 0.000 0.686 242 A CB 1.462 20.407 19.000 -0.091 0.000 1.285 242 A HN 0.846 nan 8.150 nan 0.000 0.403 243 G N 0.002 108.774 108.800 -0.046 0.000 2.416 243 G HA2 0.769 4.627 3.960 -0.170 0.000 0.329 243 G HA3 0.769 4.627 3.960 -0.170 0.000 0.329 243 G C -0.266 174.651 174.900 0.028 0.000 1.173 243 G CA 0.188 45.309 45.100 0.035 0.000 0.929 243 G HN 1.635 nan 8.290 nan 0.000 0.475 244 A N 1.196 124.062 122.820 0.077 0.000 2.354 244 A HA 0.725 4.943 4.320 -0.170 0.000 0.321 244 A C -0.047 177.698 177.584 0.269 0.000 1.125 244 A CA -0.647 51.441 52.037 0.085 0.000 0.799 244 A CB 1.176 20.189 19.000 0.021 0.000 1.293 244 A HN 0.631 nan 8.150 nan 0.000 0.452 245 Y N -0.374 119.955 120.300 0.048 0.000 2.205 245 Y HA 0.138 4.586 4.550 -0.171 0.000 0.292 245 Y C 0.714 176.739 175.900 0.208 0.000 1.119 245 Y CA 0.254 58.429 58.100 0.125 0.000 1.117 245 Y CB 0.088 38.637 38.460 0.148 0.000 1.037 245 Y HN 0.664 nan 8.280 nan 0.000 0.510 246 W N 2.127 123.543 121.300 0.194 0.000 2.619 246 W HA 0.324 4.882 4.660 -0.170 0.000 0.327 246 W C -2.926 173.627 176.519 0.056 0.000 1.027 246 W CA -2.197 55.218 57.345 0.116 0.000 1.233 246 W CB 1.959 31.489 29.460 0.117 0.000 1.370 246 W HN -0.083 nan 8.180 nan 0.000 0.453 247 P HA 0.190 nan 4.420 nan 0.000 0.276 247 P C -2.554 174.441 177.300 -0.509 0.000 1.261 247 P CA -1.160 61.295 63.100 -1.076 0.000 0.800 247 P CB 0.378 31.636 31.700 -0.737 0.000 1.066 248 P HA 0.064 nan 4.420 nan 0.000 0.264 248 P C -0.725 176.466 177.300 -0.182 0.000 1.537 248 P CA 0.585 63.554 63.100 -0.218 0.000 1.189 248 P CB -0.466 31.119 31.700 -0.190 0.000 1.687 249 Q N 2.417 122.142 119.800 -0.125 0.000 2.738 249 Q HA 0.669 4.907 4.340 -0.170 0.000 0.301 249 Q C -1.549 174.437 176.000 -0.023 0.000 0.901 249 Q CA -1.016 54.692 55.803 -0.158 0.000 0.756 249 Q CB 1.348 29.959 28.738 -0.211 0.000 1.463 249 Q HN 0.155 nan 8.270 nan 0.000 0.432 250 F N -1.260 118.652 119.950 -0.063 0.000 2.601 250 F HA 0.956 5.381 4.527 -0.169 0.000 0.309 250 F C -1.810 173.946 175.800 -0.074 0.000 1.089 250 F CA -0.755 57.201 58.000 -0.074 0.000 0.940 250 F CB 1.728 40.676 39.000 -0.087 0.000 1.273 250 F HN 0.877 nan 8.300 nan 0.000 0.450 251 A N 3.532 126.482 122.820 0.215 0.000 2.435 251 A HA 0.859 5.077 4.320 -0.170 0.000 0.304 251 A C -1.427 176.213 177.584 0.093 0.000 1.064 251 A CA -0.863 51.235 52.037 0.102 0.000 0.727 251 A CB 1.298 20.306 19.000 0.013 0.000 1.284 251 A HN 0.818 nan 8.150 nan 0.000 0.415 252 I N 1.706 122.314 120.570 0.064 0.000 2.404 252 I HA 0.523 4.591 4.170 -0.170 0.000 0.293 252 I C -0.281 175.829 176.117 -0.011 0.000 0.992 252 I CA -0.129 61.181 61.300 0.017 0.000 1.149 252 I CB 1.765 39.783 38.000 0.030 0.000 1.315 252 I HN 0.691 nan 8.210 nan 0.000 0.446 253 M N 3.571 123.171 119.600 0.001 0.000 2.691 253 M HA 0.368 4.746 4.480 -0.170 0.000 0.293 253 M C -0.566 175.774 176.300 0.068 0.000 1.259 253 M CA -0.827 54.455 55.300 -0.029 0.000 0.827 253 M CB 1.466 34.002 32.600 -0.106 0.000 1.753 253 M HN 0.370 nan 8.290 nan 0.000 0.465 254 D N 0.943 121.339 120.400 -0.007 0.000 2.434 254 D HA 0.050 4.588 4.640 -0.170 0.000 0.252 254 D C 0.809 177.074 176.300 -0.060 0.000 1.185 254 D CA 0.484 54.477 54.000 -0.010 0.000 0.886 254 D CB 1.300 42.070 40.800 -0.050 0.000 1.148 254 D HN 0.836 nan 8.370 nan 0.000 0.483 255 G N 3.376 112.114 108.800 -0.103 0.000 2.776 255 G HA2 -0.198 3.660 3.960 -0.170 0.000 0.209 255 G HA3 -0.198 3.660 3.960 -0.170 0.000 0.209 255 G C 1.255 176.030 174.900 -0.208 0.000 1.145 255 G CA 0.287 45.304 45.100 -0.138 0.000 0.791 255 G HN 0.470 nan 8.290 nan 0.000 0.530 256 E N -0.393 119.696 120.200 -0.184 0.000 2.364 256 E HA 0.028 4.276 4.350 -0.170 0.000 0.203 256 E C 2.384 178.890 176.600 -0.156 0.000 0.888 256 E CA 1.237 57.506 56.400 -0.217 0.000 0.989 256 E CB 0.340 29.959 29.700 -0.134 0.000 0.985 256 E HN 0.295 nan 8.360 nan 0.000 0.499 257 T N -2.524 112.005 114.554 -0.041 0.000 2.975 257 T HA 0.260 4.508 4.350 -0.170 0.000 0.261 257 T C 1.001 175.828 174.700 0.212 0.000 0.984 257 T CA 0.194 62.361 62.100 0.111 0.000 0.911 257 T CB 0.284 69.293 68.868 0.235 0.000 1.127 257 T HN 0.151 nan 8.240 nan 0.000 0.514 258 L N 0.336 121.579 121.223 0.033 0.000 4.800 258 L HA -0.142 4.096 4.340 -0.170 0.000 0.412 258 L C 0.289 176.967 176.870 -0.320 0.000 1.063 258 L CA 0.473 55.292 54.840 -0.034 0.000 1.114 258 L CB -1.501 40.617 42.059 0.099 0.000 2.089 258 L HN 0.583 nan 8.230 nan 0.000 0.686 259 E N 3.138 123.056 120.200 -0.470 0.000 2.493 259 E HA 0.090 4.338 4.350 -0.170 0.000 0.255 259 E C -1.987 174.203 176.600 -0.684 0.000 0.999 259 E CA -1.427 54.270 56.400 -1.171 0.000 0.934 259 E CB 0.706 29.929 29.700 -0.796 0.000 0.940 259 E HN 0.036 nan 8.360 nan 0.000 0.473 260 P HA -0.042 nan 4.420 nan 0.000 0.264 260 P C -0.408 176.746 177.300 -0.244 0.000 1.193 260 P CA 0.075 62.975 63.100 -0.333 0.000 0.763 260 P CB 0.886 32.427 31.700 -0.265 0.000 0.810 261 K N 1.347 121.663 120.400 -0.140 0.000 2.354 261 K HA 0.201 4.419 4.320 -0.170 0.000 0.210 261 K C 0.620 177.178 176.600 -0.069 0.000 1.184 261 K CA 0.917 57.153 56.287 -0.086 0.000 0.880 261 K CB 0.149 32.629 32.500 -0.033 0.000 1.328 261 K HN 0.453 nan 8.250 nan 0.000 0.466 262 Q N 0.197 119.962 119.800 -0.057 0.000 2.423 262 Q HA 0.540 4.778 4.340 -0.170 0.000 0.278 262 Q C -0.830 175.126 176.000 -0.072 0.000 1.097 262 Q CA -0.460 55.309 55.803 -0.056 0.000 0.809 262 Q CB 2.882 31.602 28.738 -0.030 0.000 1.391 262 Q HN 0.125 nan 8.270 nan 0.000 0.428 263 I N 1.124 121.621 120.570 -0.123 0.000 2.512 263 I HA 0.456 4.524 4.170 -0.170 0.000 0.287 263 I C -0.791 175.140 176.117 -0.309 0.000 1.069 263 I CA -0.922 60.261 61.300 -0.196 0.000 1.056 263 I CB 2.194 40.113 38.000 -0.134 0.000 1.229 263 I HN 0.123 nan 8.210 nan 0.000 0.429 264 V N 4.022 123.576 119.914 -0.599 0.000 2.588 264 V HA 0.380 4.398 4.120 -0.170 0.000 0.304 264 V C 0.085 175.794 176.094 -0.642 0.000 1.042 264 V CA -0.630 61.261 62.300 -0.683 0.000 0.877 264 V CB 2.048 33.258 31.823 -1.021 0.000 0.996 264 V HN 0.799 nan 8.190 nan 0.000 0.425 265 S N 2.310 117.800 115.700 -0.350 0.000 2.565 265 S HA 0.278 4.646 4.470 -0.170 0.000 0.274 265 S C 1.129 175.630 174.600 -0.165 0.000 1.309 265 S CA 0.257 58.320 58.200 -0.229 0.000 1.043 265 S CB 1.200 64.317 63.200 -0.139 0.000 0.939 265 S HN 1.013 nan 8.310 nan 0.000 0.504 266 T N 1.897 116.385 114.554 -0.109 0.000 3.040 266 T HA 0.282 4.529 4.350 -0.170 0.000 0.250 266 T C 0.519 175.199 174.700 -0.033 0.000 1.058 266 T CA -0.292 61.788 62.100 -0.034 0.000 0.988 266 T CB -0.162 68.707 68.868 0.002 0.000 0.993 266 T HN 0.604 nan 8.240 nan 0.000 0.519 267 R N 1.541 122.022 120.500 -0.031 0.000 2.502 267 R HA 0.496 4.733 4.340 -0.170 0.000 0.292 267 R C 0.745 177.090 176.300 0.075 0.000 0.998 267 R CA 0.616 56.717 56.100 0.003 0.000 1.056 267 R CB 0.160 30.521 30.300 0.102 0.000 0.939 267 R HN 0.562 nan 8.270 nan 0.000 0.411 268 G N 1.840 110.640 108.800 -0.000 0.000 2.428 268 G HA2 0.254 4.112 3.960 -0.170 0.000 0.305 268 G HA3 0.254 4.112 3.960 -0.170 0.000 0.305 268 G C -1.292 173.632 174.900 0.040 0.000 1.260 268 G CA -0.950 44.215 45.100 0.108 0.000 0.853 268 G HN 0.219 nan 8.290 nan 0.000 0.480 269 M N 1.810 121.462 119.600 0.087 0.000 2.250 269 M HA 0.373 4.750 4.480 -0.170 0.000 0.344 269 M C 1.033 177.330 176.300 -0.004 0.000 1.150 269 M CA -0.531 54.807 55.300 0.062 0.000 1.147 269 M CB 0.412 33.054 32.600 0.071 0.000 1.498 269 M HN 0.785 nan 8.290 nan 0.000 0.461 270 T N -1.489 113.057 114.554 -0.013 0.000 2.828 270 T HA 0.304 4.552 4.350 -0.170 0.000 0.290 270 T C 1.019 175.695 174.700 -0.040 0.000 1.019 270 T CA -0.804 61.264 62.100 -0.054 0.000 1.031 270 T CB 1.356 70.195 68.868 -0.048 0.000 1.001 270 T HN 0.489 nan 8.240 nan 0.000 0.531 271 V N 1.058 120.936 119.914 -0.060 0.000 2.649 271 V HA -0.014 4.004 4.120 -0.170 0.000 0.248 271 V C 1.928 178.005 176.094 -0.029 0.000 1.054 271 V CA 2.118 64.392 62.300 -0.043 0.000 1.073 271 V CB -0.724 31.067 31.823 -0.053 0.000 0.699 271 V HN 1.022 nan 8.190 nan 0.000 0.463 272 D N -0.132 120.248 120.400 -0.032 0.000 2.165 272 D HA -0.125 4.413 4.640 -0.170 0.000 0.213 272 D C 2.031 178.330 176.300 -0.003 0.000 0.983 272 D CA 2.109 56.100 54.000 -0.014 0.000 0.881 272 D CB -1.287 39.506 40.800 -0.011 0.000 1.028 272 D HN 0.518 nan 8.370 nan 0.000 0.457 273 T N -3.267 111.287 114.554 -0.000 0.000 3.067 273 T HA 0.004 4.252 4.350 -0.170 0.000 0.261 273 T C 0.853 175.562 174.700 0.014 0.000 1.110 273 T CA 0.395 62.502 62.100 0.011 0.000 1.113 273 T CB -0.517 68.362 68.868 0.018 0.000 0.917 273 T HN 0.283 nan 8.240 nan 0.000 0.499 274 Q N 1.797 121.603 119.800 0.010 0.000 2.468 274 Q HA -0.148 4.090 4.340 -0.170 0.000 0.289 274 Q C -0.449 175.574 176.000 0.039 0.000 1.299 274 Q CA 0.758 56.572 55.803 0.018 0.000 0.838 274 Q CB -2.145 26.602 28.738 0.015 0.000 1.195 274 Q HN 0.900 nan 8.270 nan 0.000 0.456 275 T N -3.564 111.019 114.554 0.048 0.000 2.942 275 T HA 0.525 4.773 4.350 -0.170 0.000 0.289 275 T C -0.548 174.223 174.700 0.118 0.000 1.044 275 T CA -0.895 61.253 62.100 0.079 0.000 1.023 275 T CB 1.398 70.303 68.868 0.061 0.000 1.123 275 T HN 0.236 nan 8.240 nan 0.000 0.512 276 Y N 1.762 122.076 120.300 0.024 0.000 2.425 276 Y HA 0.315 4.763 4.550 -0.170 0.000 0.331 276 Y C 0.237 176.171 175.900 0.057 0.000 1.157 276 Y CA -0.223 57.899 58.100 0.037 0.000 1.372 276 Y CB 0.312 38.782 38.460 0.018 0.000 1.253 276 Y HN 0.798 nan 8.280 nan 0.000 0.536 277 H N 8.636 127.243 119.070 -0.772 0.000 2.887 277 H HA 0.300 4.754 4.556 -0.170 0.000 0.300 277 H C -2.264 172.575 175.328 -0.815 0.000 1.038 277 H CA -2.515 53.191 56.048 -0.570 0.000 1.352 277 H CB 1.899 31.473 29.762 -0.313 0.000 1.473 277 H HN 0.494 nan 8.280 nan 0.000 0.503 278 P HA -0.041 nan 4.420 nan 0.000 0.236 278 P C 0.314 177.674 177.300 0.100 0.000 1.172 278 P CA 0.903 63.900 63.100 -0.171 0.000 0.759 278 P CB 0.252 31.994 31.700 0.070 0.000 0.843 279 E N -1.049 119.328 120.200 0.296 0.000 3.625 279 E HA 0.163 4.411 4.350 -0.170 0.000 0.166 279 E C -2.502 174.175 176.600 0.128 0.000 0.978 279 E CA -1.451 55.132 56.400 0.304 0.000 1.429 279 E CB 0.499 30.448 29.700 0.415 0.000 1.100 279 E HN 0.046 nan 8.360 nan 0.000 0.428 280 P HA 0.016 nan 4.420 nan 0.000 0.264 280 P C -0.707 176.524 177.300 -0.115 0.000 1.236 280 P CA 0.259 63.224 63.100 -0.226 0.000 0.811 280 P CB 0.067 31.637 31.700 -0.216 0.000 0.840 281 R N 1.929 122.346 120.500 -0.138 0.000 2.490 281 R HA 0.387 4.625 4.340 -0.170 0.000 0.278 281 R C -0.074 176.208 176.300 -0.031 0.000 1.069 281 R CA -0.856 55.172 56.100 -0.120 0.000 1.080 281 R CB 0.520 30.550 30.300 -0.450 0.000 1.030 281 R HN 0.206 nan 8.270 nan 0.000 0.491 282 V N 2.881 122.855 119.914 0.100 0.000 2.461 282 V HA 0.327 4.344 4.120 -0.170 0.000 0.275 282 V C 0.617 176.833 176.094 0.203 0.000 1.047 282 V CA 0.088 62.464 62.300 0.126 0.000 0.955 282 V CB 0.906 32.810 31.823 0.135 0.000 0.988 282 V HN 1.011 nan 8.190 nan 0.000 0.471 283 A N 4.819 127.712 122.820 0.121 0.000 3.774 283 A HA 0.905 5.123 4.320 -0.170 0.000 0.171 283 A C 0.860 178.445 177.584 0.001 0.000 1.655 283 A CA 0.160 52.261 52.037 0.106 0.000 1.543 283 A CB -0.387 18.668 19.000 0.091 0.000 1.659 283 A HN 1.095 nan 8.150 nan 0.000 0.636 284 A N -0.686 122.117 122.820 -0.028 0.000 2.483 284 A HA 0.522 4.740 4.320 -0.170 0.000 0.238 284 A C -0.288 177.247 177.584 -0.081 0.000 1.070 284 A CA 0.437 52.450 52.037 -0.039 0.000 0.770 284 A CB -0.466 18.561 19.000 0.046 0.000 1.008 284 A HN 0.545 nan 8.150 nan 0.000 0.497 285 I N 1.360 121.833 120.570 -0.162 0.000 2.619 285 I HA 0.501 4.568 4.170 -0.170 0.000 0.292 285 I C -0.806 175.118 176.117 -0.321 0.000 1.100 285 I CA -0.253 60.885 61.300 -0.270 0.000 1.043 285 I CB 1.992 39.824 38.000 -0.279 0.000 1.239 285 I HN 0.658 nan 8.210 nan 0.000 0.420 286 I N 4.177 124.481 120.570 -0.443 0.000 2.656 286 I HA 0.651 4.718 4.170 -0.170 0.000 0.292 286 I C -0.507 175.497 176.117 -0.188 0.000 1.144 286 I CA -0.450 60.593 61.300 -0.429 0.000 1.038 286 I CB 1.949 39.389 38.000 -0.933 0.000 1.244 286 I HN 0.686 nan 8.210 nan 0.000 0.420 287 A N 5.053 127.895 122.820 0.037 0.000 2.320 287 A HA 0.533 4.751 4.320 -0.170 0.000 0.287 287 A C -0.025 177.651 177.584 0.154 0.000 1.181 287 A CA -0.114 52.020 52.037 0.161 0.000 0.831 287 A CB 0.760 19.858 19.000 0.163 0.000 1.102 287 A HN 0.689 nan 8.150 nan 0.000 0.513 288 S N 0.647 116.408 115.700 0.102 0.000 2.592 288 S HA 0.251 4.619 4.470 -0.170 0.000 0.271 288 S C 0.646 175.225 174.600 -0.034 0.000 1.326 288 S CA -0.367 57.940 58.200 0.179 0.000 1.024 288 S CB 0.124 63.358 63.200 0.055 0.000 0.921 288 S HN 0.727 nan 8.310 nan 0.000 0.527 289 H N 1.545 120.672 119.070 0.095 0.000 2.986 289 H HA 0.252 4.706 4.556 -0.170 0.000 0.267 289 H C 0.874 176.289 175.328 0.145 0.000 1.072 289 H CA -0.111 55.998 56.048 0.102 0.000 1.202 289 H CB 0.607 30.307 29.762 -0.102 0.000 1.535 289 H HN 0.627 nan 8.280 nan 0.000 0.522 290 E N 0.506 120.757 120.200 0.085 0.000 2.216 290 E HA 0.057 4.305 4.350 -0.170 0.000 0.192 290 E C 0.148 176.441 176.600 -0.512 0.000 0.973 290 E CA 0.683 56.977 56.400 -0.177 0.000 0.851 290 E CB 0.722 30.233 29.700 -0.317 0.000 0.804 290 E HN 0.465 nan 8.360 nan 0.000 0.477 291 H N -0.517 118.400 119.070 -0.255 0.000 2.974 291 H HA 0.222 4.675 4.556 -0.171 0.000 0.366 291 H C -2.467 172.105 175.328 -1.260 0.000 1.155 291 H CA -2.161 53.389 56.048 -0.830 0.000 1.186 291 H CB 1.870 31.334 29.762 -0.496 0.000 1.799 291 H HN -0.193 nan 8.280 nan 0.000 0.541 292 P HA 0.061 nan 4.420 nan 0.000 0.245 292 P C -0.613 175.647 177.300 -1.733 0.000 1.670 292 P CA 0.613 62.733 63.100 -1.634 0.000 1.146 292 P CB -0.152 30.666 31.700 -1.469 0.000 1.954 293 E N 0.594 120.069 120.200 -1.208 0.000 2.433 293 E HA 0.528 4.776 4.350 -0.170 0.000 0.278 293 E C -1.098 175.200 176.600 -0.503 0.000 0.976 293 E CA -0.763 55.112 56.400 -0.875 0.000 0.793 293 E CB 1.179 30.587 29.700 -0.487 0.000 1.311 293 E HN -0.040 nan 8.360 nan 0.000 0.460 294 F N 1.169 121.023 119.950 -0.160 0.000 2.444 294 F HA 0.454 4.878 4.527 -0.171 0.000 0.342 294 F C -0.046 175.604 175.800 -0.249 0.000 1.121 294 F CA -0.821 57.090 58.000 -0.150 0.000 0.997 294 F CB 0.973 39.880 39.000 -0.155 0.000 1.130 294 F HN 0.233 nan 8.300 nan 0.000 0.454 295 I N 4.773 125.292 120.570 -0.084 0.000 2.291 295 I HA 0.325 4.393 4.170 -0.170 0.000 0.290 295 I C -0.749 175.182 176.117 -0.309 0.000 1.050 295 I CA -0.539 60.612 61.300 -0.247 0.000 1.245 295 I CB 0.689 38.435 38.000 -0.423 0.000 1.405 295 I HN 0.163 nan 8.210 nan 0.000 0.478 296 V N 5.864 125.630 119.914 -0.246 0.000 2.513 296 V HA 0.383 4.401 4.120 -0.170 0.000 0.299 296 V C -0.046 175.981 176.094 -0.111 0.000 1.035 296 V CA -0.831 61.330 62.300 -0.233 0.000 0.889 296 V CB 1.834 33.444 31.823 -0.355 0.000 0.988 296 V HN 0.580 nan 8.190 nan 0.000 0.440 297 N N 2.236 120.904 118.700 -0.052 0.000 2.421 297 N HA 0.523 5.161 4.740 -0.170 0.000 0.285 297 N C -0.852 174.663 175.510 0.008 0.000 1.027 297 N CA -0.263 52.798 53.050 0.018 0.000 0.918 297 N CB 1.955 40.488 38.487 0.078 0.000 1.152 297 N HN 0.427 nan 8.380 nan 0.000 0.485 298 V N 3.523 123.434 119.914 -0.006 0.000 2.284 298 V HA 0.187 4.204 4.120 -0.170 0.000 0.274 298 V C 1.392 177.441 176.094 -0.074 0.000 1.023 298 V CA -0.747 61.535 62.300 -0.029 0.000 0.808 298 V CB 0.952 32.756 31.823 -0.033 0.000 1.035 298 V HN 0.673 nan 8.190 nan 0.000 0.445 299 K N 3.183 123.546 120.400 -0.062 0.000 2.326 299 K HA -0.274 3.944 4.320 -0.170 0.000 0.228 299 K C 1.775 178.214 176.600 -0.269 0.000 0.788 299 K CA 2.578 58.813 56.287 -0.086 0.000 0.984 299 K CB -0.028 32.438 32.500 -0.058 0.000 0.514 299 K HN 0.686 nan 8.250 nan 0.000 0.842 300 E N -0.598 119.365 120.200 -0.396 0.000 2.200 300 E HA -0.255 3.992 4.350 -0.170 0.000 0.211 300 E C 1.784 178.024 176.600 -0.599 0.000 1.048 300 E CA 2.586 58.573 56.400 -0.687 0.000 0.851 300 E CB -0.342 28.813 29.700 -0.909 0.000 0.747 300 E HN 0.709 nan 8.360 nan 0.000 0.462 301 T N -3.537 110.771 114.554 -0.409 0.000 3.100 301 T HA 0.238 4.486 4.350 -0.170 0.000 0.253 301 T C 1.353 175.937 174.700 -0.194 0.000 1.118 301 T CA 0.206 62.146 62.100 -0.265 0.000 1.058 301 T CB 0.129 68.887 68.868 -0.185 0.000 0.953 301 T HN 0.304 nan 8.240 nan 0.000 0.515 302 G N 2.535 111.212 108.800 -0.205 0.000 2.386 302 G HA2 -0.205 3.653 3.960 -0.170 0.000 0.295 302 G HA3 -0.205 3.653 3.960 -0.170 0.000 0.295 302 G C -0.361 174.490 174.900 -0.082 0.000 0.979 302 G CA -0.135 44.886 45.100 -0.133 0.000 1.193 302 G HN 0.543 nan 8.290 nan 0.000 0.508 303 K N -0.538 119.822 120.400 -0.067 0.000 2.371 303 K HA 0.631 4.849 4.320 -0.170 0.000 0.251 303 K C -0.482 176.104 176.600 -0.024 0.000 0.934 303 K CA -0.914 55.348 56.287 -0.041 0.000 0.798 303 K CB 2.890 35.368 32.500 -0.037 0.000 1.204 303 K HN 0.106 nan 8.250 nan 0.000 0.427 304 V N 4.332 124.236 119.914 -0.017 0.000 2.350 304 V HA 0.368 4.386 4.120 -0.170 0.000 0.285 304 V C -0.197 175.879 176.094 -0.030 0.000 1.014 304 V CA -0.842 61.452 62.300 -0.009 0.000 0.831 304 V CB 1.031 32.867 31.823 0.022 0.000 1.000 304 V HN 0.511 nan 8.190 nan 0.000 0.433 305 L N 5.591 126.783 121.223 -0.053 0.000 2.307 305 L HA 0.546 4.783 4.340 -0.170 0.000 0.282 305 L C -0.225 176.582 176.870 -0.106 0.000 1.051 305 L CA -0.505 54.295 54.840 -0.065 0.000 0.804 305 L CB 1.336 43.364 42.059 -0.052 0.000 1.197 305 L HN 0.404 nan 8.230 nan 0.000 0.431 306 L N 4.682 125.847 121.223 -0.096 0.000 2.417 306 L HA 0.281 4.519 4.340 -0.170 0.000 0.258 306 L C -0.437 176.350 176.870 -0.137 0.000 1.088 306 L CA -0.529 54.238 54.840 -0.122 0.000 0.975 306 L CB 1.052 43.038 42.059 -0.122 0.000 1.341 306 L HN 0.382 nan 8.230 nan 0.000 0.431 307 V N 1.825 121.659 119.914 -0.133 0.000 2.370 307 V HA 0.063 4.081 4.120 -0.170 0.000 0.257 307 V C 0.773 176.762 176.094 -0.174 0.000 1.064 307 V CA -0.337 61.902 62.300 -0.102 0.000 0.975 307 V CB 0.557 32.323 31.823 -0.095 0.000 1.067 307 V HN 0.609 nan 8.190 nan 0.000 0.485 308 N N 4.390 122.949 118.700 -0.234 0.000 2.458 308 N HA 0.099 4.737 4.740 -0.170 0.000 0.270 308 N C -0.035 175.280 175.510 -0.325 0.000 1.102 308 N CA -0.284 52.523 53.050 -0.404 0.000 0.967 308 N CB 1.141 39.430 38.487 -0.331 0.000 1.078 308 N HN 0.733 nan 8.380 nan 0.000 0.471 309 Y N 2.243 122.322 120.300 -0.368 0.000 2.636 309 Y HA 0.369 4.818 4.550 -0.170 0.000 0.260 309 Y C 1.664 177.413 175.900 -0.251 0.000 1.177 309 Y CA -0.655 57.214 58.100 -0.385 0.000 1.209 309 Y CB -0.186 37.934 38.460 -0.566 0.000 1.166 309 Y HN 0.432 nan 8.280 nan 0.000 0.531 310 K N 0.930 121.210 120.400 -0.200 0.000 2.097 310 K HA -0.174 4.044 4.320 -0.170 0.000 0.206 310 K C -0.282 176.388 176.600 0.116 0.000 1.049 310 K CA 1.743 58.026 56.287 -0.008 0.000 0.933 310 K CB 0.069 32.502 32.500 -0.112 0.000 0.717 310 K HN 0.323 nan 8.250 nan 0.000 0.442 311 D N 0.180 120.596 120.400 0.027 0.000 2.375 311 D HA 0.057 4.595 4.640 -0.170 0.000 0.259 311 D C 0.157 176.455 176.300 -0.002 0.000 1.235 311 D CA -0.242 53.780 54.000 0.037 0.000 0.924 311 D CB 0.580 41.386 40.800 0.010 0.000 1.143 311 D HN 0.153 nan 8.370 nan 0.000 0.529 312 I N 2.016 122.585 120.570 -0.001 0.000 2.916 312 I HA -0.130 3.938 4.170 -0.170 0.000 0.267 312 I C 0.858 176.958 176.117 -0.028 0.000 1.263 312 I CA 0.849 62.104 61.300 -0.075 0.000 1.471 312 I CB 0.398 38.303 38.000 -0.158 0.000 1.089 312 I HN 0.262 nan 8.210 nan 0.000 0.468 313 D N 1.049 121.450 120.400 0.002 0.000 2.137 313 D HA -0.016 4.522 4.640 -0.170 0.000 0.202 313 D C 0.255 176.550 176.300 -0.010 0.000 0.970 313 D CA 0.906 54.907 54.000 0.001 0.000 0.837 313 D CB 0.058 40.866 40.800 0.013 0.000 0.981 313 D HN 0.379 nan 8.370 nan 0.000 0.475 314 N N 1.353 120.046 118.700 -0.011 0.000 2.800 314 N HA 0.156 4.794 4.740 -0.170 0.000 0.240 314 N C -0.676 174.819 175.510 -0.025 0.000 1.096 314 N CA -0.345 52.695 53.050 -0.017 0.000 0.877 314 N CB 1.691 40.169 38.487 -0.015 0.000 1.138 314 N HN 0.020 nan 8.380 nan 0.000 0.509 315 L N 1.513 122.722 121.223 -0.023 0.000 2.455 315 L HA 0.152 4.389 4.340 -0.170 0.000 0.272 315 L C 0.330 177.183 176.870 -0.027 0.000 1.174 315 L CA 0.787 55.614 54.840 -0.022 0.000 0.869 315 L CB 0.444 42.508 42.059 0.008 0.000 1.130 315 L HN 0.289 nan 8.230 nan 0.000 0.474 316 T N 4.416 118.940 114.554 -0.050 0.000 2.779 316 T HA 0.636 4.883 4.350 -0.170 0.000 0.280 316 T C -0.742 173.920 174.700 -0.064 0.000 0.987 316 T CA -0.415 61.648 62.100 -0.062 0.000 0.966 316 T CB 1.181 69.995 68.868 -0.091 0.000 0.933 316 T HN 0.283 nan 8.240 nan 0.000 0.442 317 V N 3.331 123.220 119.914 -0.041 0.000 2.588 317 V HA 0.515 4.533 4.120 -0.170 0.000 0.304 317 V C 0.009 176.077 176.094 -0.045 0.000 1.042 317 V CA -0.865 61.415 62.300 -0.033 0.000 0.877 317 V CB 2.282 34.121 31.823 0.026 0.000 0.996 317 V HN 0.908 nan 8.190 nan 0.000 0.425 318 T N 2.833 117.349 114.554 -0.063 0.000 2.756 318 T HA 0.317 4.565 4.350 -0.170 0.000 0.290 318 T C -0.031 174.642 174.700 -0.045 0.000 0.985 318 T CA -0.147 61.916 62.100 -0.062 0.000 0.955 318 T CB 1.276 70.091 68.868 -0.088 0.000 0.930 318 T HN 0.621 nan 8.240 nan 0.000 0.451 319 S N 3.886 119.568 115.700 -0.030 0.000 2.422 319 S HA 0.568 4.936 4.470 -0.170 0.000 0.298 319 S C -0.242 174.344 174.600 -0.024 0.000 1.118 319 S CA -0.757 57.431 58.200 -0.021 0.000 1.083 319 S CB -0.214 62.980 63.200 -0.010 0.000 0.971 319 S HN 0.558 nan 8.310 nan 0.000 0.478 320 I N 4.420 124.974 120.570 -0.025 0.000 2.362 320 I HA 0.385 4.453 4.170 -0.170 0.000 0.289 320 I C 0.979 177.081 176.117 -0.025 0.000 0.994 320 I CA -0.862 60.423 61.300 -0.024 0.000 1.158 320 I CB 1.608 39.594 38.000 -0.023 0.000 1.315 320 I HN 0.681 nan 8.210 nan 0.000 0.451 321 G N 3.872 112.656 108.800 -0.026 0.000 2.380 321 G HA2 0.501 4.359 3.960 -0.170 0.000 0.262 321 G HA3 0.501 4.359 3.960 -0.170 0.000 0.262 321 G C 0.165 175.045 174.900 -0.033 0.000 1.243 321 G CA 0.232 45.314 45.100 -0.030 0.000 0.865 321 G HN 0.795 nan 8.290 nan 0.000 0.513 322 A N 2.291 125.087 122.820 -0.039 0.000 2.185 322 A HA 0.961 5.179 4.320 -0.170 0.000 0.208 322 A C 0.679 178.240 177.584 -0.038 0.000 2.237 322 A CA 0.763 52.775 52.037 -0.043 0.000 1.587 322 A CB 0.129 19.102 19.000 -0.046 0.000 1.091 322 A HN 2.063 nan 8.150 nan 0.000 0.449 323 A N -0.575 122.222 122.820 -0.038 0.000 2.589 323 A HA 0.688 4.906 4.320 -0.170 0.000 0.296 323 A C -3.202 174.357 177.584 -0.041 0.000 1.062 323 A CA -1.348 50.674 52.037 -0.025 0.000 0.686 323 A CB 0.661 19.661 19.000 -0.000 0.000 1.282 323 A HN 0.223 nan 8.150 nan 0.000 0.404 324 P HA 0.404 nan 4.420 nan 0.000 0.267 324 P C -0.406 176.869 177.300 -0.042 0.000 1.200 324 P CA 0.667 63.635 63.100 -0.220 0.000 0.772 324 P CB -0.183 31.336 31.700 -0.301 0.000 0.855 325 F N -2.140 117.786 119.950 -0.040 0.000 3.006 325 F HA -0.191 4.233 4.527 -0.171 0.000 0.318 325 F C 0.381 176.181 175.800 0.001 0.000 0.936 325 F CA 0.078 58.058 58.000 -0.033 0.000 1.151 325 F CB -2.372 36.607 39.000 -0.035 0.000 1.212 325 F HN 0.176 nan 8.300 nan 0.000 0.687 326 L N 0.897 122.177 121.223 0.095 0.000 2.485 326 L HA 0.178 4.416 4.340 -0.170 0.000 0.275 326 L C 1.421 178.405 176.870 0.191 0.000 1.207 326 L CA 0.524 55.421 54.840 0.095 0.000 0.855 326 L CB 0.693 42.775 42.059 0.038 0.000 1.114 326 L HN 0.515 nan 8.230 nan 0.000 0.485 327 H N 0.343 119.436 119.070 0.037 0.000 5.287 327 H HA 0.150 4.603 4.556 -0.171 0.000 0.087 327 H C -0.843 174.508 175.328 0.038 0.000 1.311 327 H CA -0.243 55.838 56.048 0.055 0.000 0.349 327 H CB 0.903 30.697 29.762 0.053 0.000 1.660 327 H HN 0.776 nan 8.280 nan 0.000 0.106 328 D N 0.182 120.531 120.400 -0.085 0.000 2.385 328 D HA 0.527 5.065 4.640 -0.170 0.000 0.254 328 D C 0.269 176.522 176.300 -0.078 0.000 1.053 328 D CA -0.420 53.502 54.000 -0.130 0.000 0.992 328 D CB 2.226 42.908 40.800 -0.196 0.000 1.145 328 D HN 0.714 nan 8.370 nan 0.000 0.523 329 G N -2.566 106.217 108.800 -0.029 0.000 2.356 329 G HA2 0.607 4.465 3.960 -0.170 0.000 0.294 329 G HA3 0.607 4.465 3.960 -0.170 0.000 0.294 329 G C -1.184 173.777 174.900 0.102 0.000 1.423 329 G CA -0.368 44.643 45.100 -0.148 0.000 0.806 329 G HN 0.842 nan 8.290 nan 0.000 0.527 330 G N -1.850 107.002 108.800 0.086 0.000 2.660 330 G HA2 0.554 4.411 3.960 -0.170 0.000 0.290 330 G HA3 0.554 4.411 3.960 -0.170 0.000 0.290 330 G C -1.219 173.912 174.900 0.385 0.000 1.432 330 G CA -0.896 44.383 45.100 0.299 0.000 0.807 330 G HN 0.641 nan 8.290 nan 0.000 0.485 331 W N 0.943 122.612 121.300 0.615 0.000 2.112 331 W HA 0.321 4.877 4.660 -0.173 0.000 0.349 331 W C 1.139 177.913 176.519 0.425 0.000 1.289 331 W CA -0.361 57.226 57.345 0.404 0.000 1.256 331 W CB 0.777 30.346 29.460 0.181 0.000 1.148 331 W HN 0.638 nan 8.180 nan 0.000 0.590 332 D N -0.446 120.354 120.400 0.666 0.000 2.440 332 D HA -0.012 4.526 4.640 -0.170 0.000 0.269 332 D C 1.355 177.927 176.300 0.453 0.000 1.249 332 D CA 0.300 54.609 54.000 0.516 0.000 1.055 332 D CB 0.305 41.380 40.800 0.458 0.000 1.104 332 D HN 0.385 nan 8.370 nan 0.000 0.561 333 S N -0.656 115.228 115.700 0.306 0.000 2.399 333 S HA -0.200 4.168 4.470 -0.170 0.000 0.231 333 S C 1.906 176.513 174.600 0.011 0.000 1.022 333 S CA 1.435 59.723 58.200 0.147 0.000 0.983 333 S CB -0.818 62.435 63.200 0.088 0.000 0.803 333 S HN 0.599 nan 8.310 nan 0.000 0.480 334 S N 0.238 115.983 115.700 0.074 0.000 2.527 334 S HA 0.092 4.460 4.470 -0.170 0.000 0.222 334 S C 0.504 175.033 174.600 -0.118 0.000 0.985 334 S CA 0.300 58.473 58.200 -0.045 0.000 0.921 334 S CB -1.053 62.182 63.200 0.059 0.000 0.772 334 S HN 0.758 nan 8.310 nan 0.000 0.529 335 H N -0.107 118.847 119.070 -0.194 0.000 2.903 335 H HA -0.113 4.341 4.556 -0.171 0.000 0.285 335 H C 1.352 176.088 175.328 -0.987 0.000 1.231 335 H CA 0.636 56.260 56.048 -0.706 0.000 1.135 335 H CB -0.749 28.466 29.762 -0.912 0.000 1.328 335 H HN 0.342 nan 8.280 nan 0.000 0.388 336 R N 0.086 120.401 120.500 -0.308 0.000 2.225 336 R HA 0.083 4.321 4.340 -0.170 0.000 0.194 336 R C -0.350 175.851 176.300 -0.166 0.000 0.949 336 R CA 0.631 56.500 56.100 -0.385 0.000 1.088 336 R CB 0.689 30.741 30.300 -0.414 0.000 1.106 336 R HN 0.148 nan 8.270 nan 0.000 0.566 337 Y N -0.049 120.472 120.300 0.369 0.000 2.331 337 Y HA 0.269 4.722 4.550 -0.160 0.000 0.338 337 Y C -0.485 175.735 175.900 0.535 0.000 0.992 337 Y CA -1.090 57.241 58.100 0.384 0.000 1.121 337 Y CB 1.025 39.617 38.460 0.218 0.000 1.184 337 Y HN -0.109 nan 8.280 nan 0.000 0.469 338 F N 5.712 125.838 119.950 0.292 0.000 2.390 338 F HA 0.404 4.829 4.527 -0.170 0.000 0.361 338 F C -0.699 174.973 175.800 -0.214 0.000 1.124 338 F CA -1.708 56.235 58.000 -0.094 0.000 1.149 338 F CB 0.476 39.303 39.000 -0.289 0.000 1.160 338 F HN 0.323 nan 8.300 nan 0.000 0.501 339 M N 6.393 125.568 119.600 -0.708 0.000 2.111 339 M HA 0.201 4.579 4.480 -0.170 0.000 0.351 339 M C 0.013 175.630 176.300 -1.139 0.000 1.214 339 M CA -0.051 54.607 55.300 -1.069 0.000 1.120 339 M CB 0.228 31.685 32.600 -1.905 0.000 1.443 339 M HN 0.584 nan 8.290 nan 0.000 0.429 340 T N 1.999 115.967 114.554 -0.977 0.000 2.887 340 T HA 0.819 5.067 4.350 -0.170 0.000 0.288 340 T C -0.913 173.594 174.700 -0.323 0.000 1.021 340 T CA -0.516 61.145 62.100 -0.732 0.000 1.000 340 T CB 1.581 69.919 68.868 -0.883 0.000 1.034 340 T HN 0.723 nan 8.240 nan 0.000 0.467 341 A N 2.378 125.110 122.820 -0.147 0.000 2.305 341 A HA 0.771 4.989 4.320 -0.170 0.000 0.322 341 A C 0.376 177.975 177.584 0.025 0.000 1.187 341 A CA -0.533 51.489 52.037 -0.024 0.000 0.825 341 A CB 0.665 19.686 19.000 0.034 0.000 1.164 341 A HN 1.164 nan 8.150 nan 0.000 0.498 342 A N 3.206 126.049 122.820 0.039 0.000 3.173 342 A HA 0.387 4.604 4.320 -0.170 0.000 0.304 342 A C 1.031 178.677 177.584 0.104 0.000 1.318 342 A CA -0.248 51.841 52.037 0.086 0.000 1.069 342 A CB -1.007 18.030 19.000 0.062 0.000 1.147 342 A HN 1.036 nan 8.150 nan 0.000 0.547 343 N N 1.773 120.527 118.700 0.090 0.000 2.100 343 N HA -0.351 4.287 4.740 -0.170 0.000 0.199 343 N C 0.822 176.337 175.510 0.008 0.000 1.017 343 N CA 2.677 55.755 53.050 0.046 0.000 0.890 343 N CB -0.903 37.579 38.487 -0.008 0.000 1.080 343 N HN 0.690 nan 8.380 nan 0.000 0.525 344 N N -1.036 117.629 118.700 -0.058 0.000 2.573 344 N HA 0.050 4.688 4.740 -0.170 0.000 0.187 344 N C 0.355 175.854 175.510 -0.017 0.000 1.107 344 N CA 0.646 53.585 53.050 -0.185 0.000 0.918 344 N CB 0.013 38.078 38.487 -0.703 0.000 0.966 344 N HN 0.287 nan 8.380 nan 0.000 0.448 345 S N 0.154 115.908 115.700 0.090 0.000 2.524 345 S HA 0.090 4.458 4.470 -0.170 0.000 0.215 345 S C 0.099 174.739 174.600 0.068 0.000 0.986 345 S CA -0.356 57.907 58.200 0.104 0.000 0.911 345 S CB 0.343 63.623 63.200 0.132 0.000 0.805 345 S HN 0.302 nan 8.310 nan 0.000 0.501 346 N N 1.681 120.420 118.700 0.066 0.000 2.758 346 N HA -0.134 4.504 4.740 -0.170 0.000 0.248 346 N C -0.694 174.867 175.510 0.084 0.000 1.076 346 N CA 1.058 54.155 53.050 0.079 0.000 0.696 346 N CB -1.074 37.447 38.487 0.056 0.000 0.979 346 N HN 0.518 nan 8.380 nan 0.000 0.550 347 K N -0.690 119.756 120.400 0.077 0.000 2.482 347 K HA 0.682 4.899 4.320 -0.170 0.000 0.257 347 K C -0.677 175.948 176.600 0.042 0.000 0.969 347 K CA -0.765 55.558 56.287 0.059 0.000 0.842 347 K CB 2.612 35.134 32.500 0.036 0.000 1.359 347 K HN -0.132 nan 8.250 nan 0.000 0.441 348 V N 1.581 121.507 119.914 0.020 0.000 2.444 348 V HA 0.457 4.474 4.120 -0.170 0.000 0.294 348 V C -0.594 175.428 176.094 -0.122 0.000 1.022 348 V CA -0.772 61.502 62.300 -0.044 0.000 0.850 348 V CB 1.404 33.233 31.823 0.010 0.000 0.992 348 V HN 0.909 nan 8.190 nan 0.000 0.426 349 A N 4.950 127.660 122.820 -0.183 0.000 2.310 349 A HA 0.794 5.012 4.320 -0.170 0.000 0.299 349 A C -0.517 176.877 177.584 -0.317 0.000 1.147 349 A CA -0.422 51.491 52.037 -0.207 0.000 0.818 349 A CB 1.113 20.018 19.000 -0.159 0.000 1.096 349 A HN 0.706 nan 8.150 nan 0.000 0.495 350 V N 3.609 123.323 119.914 -0.332 0.000 2.350 350 V HA 0.310 4.328 4.120 -0.170 0.000 0.285 350 V C -0.833 175.105 176.094 -0.259 0.000 1.014 350 V CA -0.170 61.875 62.300 -0.425 0.000 0.831 350 V CB 0.808 32.133 31.823 -0.830 0.000 1.000 350 V HN 0.685 nan 8.190 nan 0.000 0.433 351 I N 3.907 124.424 120.570 -0.088 0.000 2.330 351 I HA 0.343 4.411 4.170 -0.170 0.000 0.289 351 I C 0.137 176.339 176.117 0.140 0.000 1.001 351 I CA -0.182 61.140 61.300 0.038 0.000 1.193 351 I CB 1.452 39.525 38.000 0.122 0.000 1.345 351 I HN 0.507 nan 8.210 nan 0.000 0.461 352 D N 4.115 124.579 120.400 0.107 0.000 2.344 352 D HA 0.052 4.590 4.640 -0.170 0.000 0.253 352 D C 1.202 177.516 176.300 0.022 0.000 1.255 352 D CA 0.172 54.199 54.000 0.047 0.000 0.894 352 D CB 0.984 41.853 40.800 0.114 0.000 1.067 352 D HN 0.562 nan 8.370 nan 0.000 0.492 353 S N 3.448 119.171 115.700 0.039 0.000 2.453 353 S HA -0.129 4.239 4.470 -0.170 0.000 0.231 353 S C 1.672 176.329 174.600 0.094 0.000 1.005 353 S CA 0.541 58.807 58.200 0.110 0.000 0.949 353 S CB 0.131 63.489 63.200 0.264 0.000 0.774 353 S HN 0.494 nan 8.310 nan 0.000 0.510 354 K N 1.182 121.575 120.400 -0.012 0.000 2.005 354 K HA -0.043 4.175 4.320 -0.170 0.000 0.206 354 K C 1.095 177.786 176.600 0.152 0.000 1.044 354 K CA 1.593 57.897 56.287 0.029 0.000 0.942 354 K CB -0.206 32.241 32.500 -0.088 0.000 0.727 354 K HN 0.173 nan 8.250 nan 0.000 0.439 355 D N 0.458 120.894 120.400 0.060 0.000 2.347 355 D HA 0.002 4.540 4.640 -0.170 0.000 0.215 355 D C -0.437 175.875 176.300 0.020 0.000 0.976 355 D CA 0.383 54.417 54.000 0.056 0.000 0.884 355 D CB 0.124 40.962 40.800 0.063 0.000 0.915 355 D HN 0.201 nan 8.370 nan 0.000 0.526 356 R N 0.306 120.817 120.500 0.019 0.000 3.152 356 R HA -0.218 4.020 4.340 -0.170 0.000 0.252 356 R C -0.246 176.045 176.300 -0.015 0.000 0.930 356 R CA 0.470 56.561 56.100 -0.016 0.000 0.642 356 R CB -2.046 28.203 30.300 -0.087 0.000 1.205 356 R HN 0.380 nan 8.270 nan 0.000 0.452 357 R N -1.053 119.450 120.500 0.005 0.000 2.733 357 R HA 0.501 4.739 4.340 -0.170 0.000 0.272 357 R C -1.318 174.979 176.300 -0.005 0.000 1.029 357 R CA -1.321 54.778 56.100 -0.001 0.000 0.888 357 R CB 0.781 31.085 30.300 0.008 0.000 1.251 357 R HN 0.016 nan 8.270 nan 0.000 0.464 358 L N 1.728 122.936 121.223 -0.026 0.000 2.325 358 L HA 0.287 4.525 4.340 -0.170 0.000 0.284 358 L C 0.335 177.150 176.870 -0.091 0.000 1.089 358 L CA 0.499 55.301 54.840 -0.064 0.000 0.836 358 L CB 1.416 43.440 42.059 -0.059 0.000 1.184 358 L HN 0.817 nan 8.230 nan 0.000 0.444 359 S N 3.653 119.245 115.700 -0.179 0.000 2.436 359 S HA 0.499 4.867 4.470 -0.170 0.000 0.228 359 S C 0.484 174.874 174.600 -0.349 0.000 1.014 359 S CA 0.557 58.590 58.200 -0.279 0.000 0.950 359 S CB -0.149 62.702 63.200 -0.583 0.000 0.784 359 S HN 0.935 nan 8.310 nan 0.000 0.504 360 A N -0.120 122.494 122.820 -0.343 0.000 2.481 360 A HA 0.563 4.780 4.320 -0.170 0.000 0.295 360 A C -2.191 175.292 177.584 -0.169 0.000 0.986 360 A CA -0.828 51.085 52.037 -0.207 0.000 0.617 360 A CB 0.230 19.122 19.000 -0.179 0.000 1.364 360 A HN 0.145 nan 8.150 nan 0.000 0.452 361 L N 1.286 122.461 121.223 -0.080 0.000 2.342 361 L HA 0.553 4.791 4.340 -0.170 0.000 0.276 361 L C -0.928 175.940 176.870 -0.003 0.000 0.997 361 L CA -0.911 53.900 54.840 -0.048 0.000 0.838 361 L CB 1.670 43.713 42.059 -0.027 0.000 1.224 361 L HN 0.518 nan 8.230 nan 0.000 0.416 362 V N 1.756 121.674 119.914 0.006 0.000 2.394 362 V HA 0.264 4.282 4.120 -0.170 0.000 0.282 362 V C -0.096 176.032 176.094 0.056 0.000 1.031 362 V CA -0.852 61.478 62.300 0.050 0.000 0.881 362 V CB 1.748 33.619 31.823 0.080 0.000 0.982 362 V HN 0.561 nan 8.190 nan 0.000 0.451 363 D N 3.733 124.166 120.400 0.056 0.000 2.348 363 D HA 0.381 4.919 4.640 -0.170 0.000 0.253 363 D C 0.292 176.635 176.300 0.073 0.000 1.161 363 D CA 0.263 54.297 54.000 0.056 0.000 0.876 363 D CB 2.119 42.943 40.800 0.041 0.000 1.160 363 D HN 0.477 nan 8.370 nan 0.000 0.459 364 V N 0.133 120.106 119.914 0.098 0.000 4.114 364 V HA 0.824 4.842 4.120 -0.170 0.000 0.293 364 V C 0.794 176.926 176.094 0.065 0.000 1.371 364 V CA -0.713 61.671 62.300 0.141 0.000 0.929 364 V CB 0.338 32.334 31.823 0.288 0.000 1.281 364 V HN 0.455 nan 8.190 nan 0.000 0.468 365 G N -0.733 108.067 108.800 -0.000 0.000 2.535 365 G HA2 0.439 4.297 3.960 -0.170 0.000 0.282 365 G HA3 0.439 4.297 3.960 -0.170 0.000 0.282 365 G C -0.581 174.283 174.900 -0.059 0.000 1.350 365 G CA -0.871 44.006 45.100 -0.371 0.000 1.039 365 G HN 0.748 nan 8.290 nan 0.000 0.509 366 K N 0.930 121.274 120.400 -0.094 0.000 2.338 366 K HA 0.353 4.571 4.320 -0.170 0.000 0.290 366 K C -0.096 176.582 176.600 0.130 0.000 1.069 366 K CA 0.429 56.729 56.287 0.021 0.000 0.941 366 K CB 0.293 32.784 32.500 -0.016 0.000 1.023 366 K HN 0.488 nan 8.250 nan 0.000 0.477 367 T N 3.274 117.900 114.554 0.121 0.000 3.318 367 T HA -0.089 4.159 4.350 -0.170 0.000 0.428 367 T C -2.485 172.319 174.700 0.172 0.000 0.768 367 T CA -0.597 61.564 62.100 0.101 0.000 2.218 367 T CB -1.356 67.531 68.868 0.032 0.000 1.689 367 T HN 0.445 nan 8.240 nan 0.000 0.671 368 P HA 0.164 nan 4.420 nan 0.000 0.268 368 P C -0.018 177.287 177.300 0.008 0.000 1.204 368 P CA 0.200 63.268 63.100 -0.054 0.000 0.768 368 P CB 0.469 32.161 31.700 -0.014 0.000 0.842 369 H N 4.460 123.434 119.070 -0.160 0.000 2.490 369 H HA 0.206 4.660 4.556 -0.170 0.000 0.230 369 H C -2.104 173.152 175.328 -0.120 0.000 1.417 369 H CA -1.832 54.165 56.048 -0.084 0.000 1.449 369 H CB 1.042 30.743 29.762 -0.101 0.000 1.649 369 H HN 0.150 nan 8.280 nan 0.000 0.519 370 P HA 0.003 nan 4.420 nan 0.000 0.219 370 P C 1.178 178.476 177.300 -0.003 0.000 1.150 370 P CA 1.946 64.998 63.100 -0.081 0.000 0.814 370 P CB 0.776 32.517 31.700 0.067 0.000 0.787 371 G N 0.315 109.064 108.800 -0.085 0.000 2.652 371 G HA2 -0.353 3.505 3.960 -0.170 0.000 0.278 371 G HA3 -0.353 3.505 3.960 -0.170 0.000 0.278 371 G C 1.105 176.070 174.900 0.109 0.000 1.263 371 G CA 0.396 45.584 45.100 0.145 0.000 0.966 371 G HN 0.297 nan 8.290 nan 0.000 0.544 372 R N 1.439 121.979 120.500 0.065 0.000 2.365 372 R HA 0.467 4.705 4.340 -0.170 0.000 0.223 372 R C 1.253 177.586 176.300 0.054 0.000 0.899 372 R CA 1.329 57.352 56.100 -0.129 0.000 1.059 372 R CB 0.329 30.246 30.300 -0.638 0.000 1.086 372 R HN 2.088 nan 8.270 nan 0.000 0.522 373 G N 0.205 109.042 108.800 0.062 0.000 2.728 373 G HA2 -0.034 3.824 3.960 -0.170 0.000 0.294 373 G HA3 -0.034 3.824 3.960 -0.170 0.000 0.294 373 G C -1.130 173.745 174.900 -0.041 0.000 1.342 373 G CA -0.508 44.481 45.100 -0.184 0.000 0.866 373 G HN 0.335 nan 8.290 nan 0.000 0.534 374 A N 0.467 123.148 122.820 -0.231 0.000 2.385 374 A HA 0.741 4.959 4.320 -0.170 0.000 0.290 374 A C -0.294 177.355 177.584 0.109 0.000 1.094 374 A CA -0.574 51.522 52.037 0.098 0.000 0.729 374 A CB 0.980 20.081 19.000 0.169 0.000 1.194 374 A HN 0.798 nan 8.150 nan 0.000 0.442 375 N N 1.958 120.817 118.700 0.265 0.000 2.421 375 N HA 0.788 5.426 4.740 -0.170 0.000 0.285 375 N C -1.012 174.663 175.510 0.274 0.000 1.027 375 N CA 0.193 53.373 53.050 0.218 0.000 0.918 375 N CB 1.724 40.378 38.487 0.277 0.000 1.152 375 N HN 0.669 nan 8.380 nan 0.000 0.485 376 F N -2.077 117.934 119.950 0.101 0.000 2.719 376 F HA 0.439 4.868 4.527 -0.164 0.000 0.309 376 F C -1.437 174.405 175.800 0.070 0.000 1.138 376 F CA -1.226 56.815 58.000 0.068 0.000 0.943 376 F CB 0.562 39.597 39.000 0.059 0.000 1.304 376 F HN -0.000 nan 8.300 nan 0.000 0.445 377 V N 2.897 122.963 119.914 0.252 0.000 2.385 377 V HA 0.205 4.223 4.120 -0.170 0.000 0.269 377 V C 0.129 176.374 176.094 0.252 0.000 1.043 377 V CA -0.343 62.040 62.300 0.139 0.000 0.906 377 V CB 0.354 32.236 31.823 0.099 0.000 0.995 377 V HN 0.844 nan 8.190 nan 0.000 0.467 378 H N 8.507 127.630 119.070 0.089 0.000 2.683 378 H HA 0.179 4.635 4.556 -0.167 0.000 0.339 378 H C -1.594 173.775 175.328 0.068 0.000 1.081 378 H CA -1.602 54.542 56.048 0.160 0.000 1.432 378 H CB 2.184 32.018 29.762 0.120 0.000 1.462 378 H HN 0.377 nan 8.280 nan 0.000 0.557 379 P HA -0.109 nan 4.420 nan 0.000 0.220 379 P C 1.040 178.376 177.300 0.060 0.000 1.148 379 P CA 1.416 64.504 63.100 -0.019 0.000 0.803 379 P CB 0.464 32.099 31.700 -0.108 0.000 0.782 380 K N -1.658 118.851 120.400 0.182 0.000 2.312 380 K HA 0.039 4.256 4.320 -0.170 0.000 0.206 380 K C 1.567 178.040 176.600 -0.212 0.000 1.121 380 K CA 0.237 56.468 56.287 -0.095 0.000 0.923 380 K CB -0.049 32.202 32.500 -0.415 0.000 1.162 380 K HN -0.105 nan 8.250 nan 0.000 0.478 381 Y N 1.161 121.394 120.300 -0.112 0.000 2.529 381 Y HA 0.227 4.664 4.550 -0.188 0.000 0.290 381 Y C 1.163 176.867 175.900 -0.326 0.000 1.177 381 Y CA 0.566 58.378 58.100 -0.479 0.000 1.305 381 Y CB 0.115 38.082 38.460 -0.822 0.000 1.047 381 Y HN 0.432 nan 8.280 nan 0.000 0.522 382 G N 0.389 109.095 108.800 -0.156 0.000 2.642 382 G HA2 -0.231 3.627 3.960 -0.170 0.000 0.231 382 G HA3 -0.231 3.627 3.960 -0.170 0.000 0.231 382 G C -2.735 172.010 174.900 -0.258 0.000 1.338 382 G CA -1.032 43.780 45.100 -0.480 0.000 0.883 382 G HN 0.023 nan 8.290 nan 0.000 0.570 383 P HA 0.423 nan 4.420 nan 0.000 0.264 383 P C 0.284 177.494 177.300 -0.150 0.000 1.193 383 P CA 0.694 63.716 63.100 -0.129 0.000 0.763 383 P CB 0.935 32.599 31.700 -0.060 0.000 0.810 384 V N 0.612 120.408 119.914 -0.198 0.000 3.141 384 V HA 0.747 4.765 4.120 -0.170 0.000 0.312 384 V C -1.727 174.302 176.094 -0.107 0.000 1.157 384 V CA -1.217 60.965 62.300 -0.196 0.000 1.041 384 V CB 2.606 34.212 31.823 -0.363 0.000 1.071 384 V HN 0.595 nan 8.190 nan 0.000 0.441 385 W N 2.356 123.564 121.300 -0.153 0.000 2.619 385 W HA 0.795 5.350 4.660 -0.174 0.000 0.327 385 W C -0.228 176.283 176.519 -0.015 0.000 1.027 385 W CA 0.098 57.428 57.345 -0.025 0.000 1.233 385 W CB 1.967 31.483 29.460 0.092 0.000 1.370 385 W HN 1.055 nan 8.180 nan 0.000 0.453 386 S N 3.663 119.004 115.700 -0.598 0.000 2.648 386 S HA 0.883 5.251 4.470 -0.170 0.000 0.305 386 S C -0.727 173.354 174.600 -0.865 0.000 1.094 386 S CA -0.722 57.182 58.200 -0.493 0.000 0.983 386 S CB 2.105 65.243 63.200 -0.103 0.000 1.101 386 S HN 0.547 nan 8.310 nan 0.000 0.514 387 T N 0.346 114.613 114.554 -0.479 0.000 2.932 387 T HA 0.651 4.899 4.350 -0.170 0.000 0.318 387 T C -0.420 174.144 174.700 -0.227 0.000 1.265 387 T CA -0.317 61.536 62.100 -0.411 0.000 1.036 387 T CB 1.337 69.979 68.868 -0.376 0.000 1.209 387 T HN 1.150 nan 8.240 nan 0.000 0.484 388 S N 2.571 118.160 115.700 -0.185 0.000 2.718 388 S HA 0.834 5.202 4.470 -0.170 0.000 0.292 388 S C -0.824 173.595 174.600 -0.302 0.000 1.125 388 S CA -0.526 57.634 58.200 -0.068 0.000 1.013 388 S CB 0.759 63.992 63.200 0.056 0.000 1.192 388 S HN 0.857 nan 8.310 nan 0.000 0.535 389 H N -1.440 117.660 119.070 0.050 0.000 2.928 389 H HA 0.531 4.984 4.556 -0.172 0.000 0.371 389 H C 0.152 175.499 175.328 0.031 0.000 1.186 389 H CA -0.782 55.296 56.048 0.050 0.000 1.134 389 H CB 1.292 31.077 29.762 0.038 0.000 1.824 389 H HN 0.389 nan 8.280 nan 0.000 0.554 390 L N 0.270 121.573 121.223 0.133 0.000 2.253 390 L HA 0.151 4.389 4.340 -0.170 0.000 0.205 390 L C 2.258 179.160 176.870 0.052 0.000 1.078 390 L CA 1.112 55.981 54.840 0.050 0.000 0.805 390 L CB -0.026 42.021 42.059 -0.020 0.000 0.963 390 L HN 0.890 nan 8.230 nan 0.000 0.459 391 G N -0.233 108.612 108.800 0.074 0.000 2.511 391 G HA2 -0.091 3.767 3.960 -0.170 0.000 0.217 391 G HA3 -0.091 3.767 3.960 -0.170 0.000 0.217 391 G C 0.002 174.915 174.900 0.021 0.000 1.133 391 G CA 0.823 45.943 45.100 0.033 0.000 0.792 391 G HN 0.518 nan 8.290 nan 0.000 0.539 392 D N -3.662 116.763 120.400 0.041 0.000 2.825 392 D HA 0.421 4.959 4.640 -0.170 0.000 0.327 392 D C 0.753 177.079 176.300 0.045 0.000 1.277 392 D CA -0.063 53.943 54.000 0.010 0.000 0.950 392 D CB 0.519 41.288 40.800 -0.050 0.000 1.438 392 D HN -0.085 nan 8.370 nan 0.000 0.526 393 G N -1.023 107.796 108.800 0.032 0.000 3.189 393 G HA2 0.287 4.145 3.960 -0.170 0.000 0.225 393 G HA3 0.287 4.145 3.960 -0.170 0.000 0.225 393 G C 0.376 175.327 174.900 0.086 0.000 1.159 393 G CA 0.313 45.452 45.100 0.064 0.000 0.763 393 G HN 0.640 nan 8.290 nan 0.000 0.549 394 S N -0.143 115.579 115.700 0.037 0.000 2.614 394 S HA 0.652 5.020 4.470 -0.170 0.000 0.265 394 S C -0.358 174.354 174.600 0.187 0.000 1.303 394 S CA -0.396 57.824 58.200 0.033 0.000 1.000 394 S CB 1.496 64.622 63.200 -0.124 0.000 0.935 394 S HN 0.066 nan 8.310 nan 0.000 0.551 395 I N 1.652 122.309 120.570 0.145 0.000 2.500 395 I HA 0.246 4.314 4.170 -0.170 0.000 0.286 395 I C -0.573 175.611 176.117 0.113 0.000 1.063 395 I CA -0.364 61.027 61.300 0.151 0.000 1.062 395 I CB 2.235 40.246 38.000 0.019 0.000 1.223 395 I HN 0.594 nan 8.210 nan 0.000 0.435 396 S N 6.937 122.745 115.700 0.180 0.000 2.499 396 S HA 0.590 4.958 4.470 -0.170 0.000 0.279 396 S C -0.264 174.360 174.600 0.040 0.000 1.219 396 S CA -0.591 57.679 58.200 0.118 0.000 1.062 396 S CB 0.838 64.158 63.200 0.200 0.000 0.978 396 S HN 0.347 nan 8.310 nan 0.000 0.489 397 L N 4.312 125.532 121.223 -0.004 0.000 2.287 397 L HA 0.575 4.813 4.340 -0.170 0.000 0.287 397 L C -0.658 176.173 176.870 -0.066 0.000 1.022 397 L CA -0.375 54.431 54.840 -0.058 0.000 0.814 397 L CB 0.707 42.705 42.059 -0.101 0.000 1.217 397 L HN 0.503 nan 8.230 nan 0.000 0.420 398 I N 2.205 122.791 120.570 0.027 0.000 2.436 398 I HA 0.355 4.423 4.170 -0.170 0.000 0.289 398 I C 0.797 176.933 176.117 0.031 0.000 1.010 398 I CA -0.556 60.789 61.300 0.074 0.000 1.098 398 I CB 2.066 40.217 38.000 0.251 0.000 1.266 398 I HN 0.619 nan 8.210 nan 0.000 0.434 399 G N 2.680 111.445 108.800 -0.058 0.000 2.380 399 G HA2 0.313 4.171 3.960 -0.170 0.000 0.242 399 G HA3 0.313 4.171 3.960 -0.170 0.000 0.242 399 G C 0.551 175.325 174.900 -0.210 0.000 1.298 399 G CA -0.002 45.021 45.100 -0.128 0.000 0.878 399 G HN 0.749 nan 8.290 nan 0.000 0.542 400 T N -1.246 113.169 114.554 -0.232 0.000 3.339 400 T HA 0.215 4.463 4.350 -0.170 0.000 0.292 400 T C -0.176 174.294 174.700 -0.384 0.000 1.012 400 T CA -0.403 61.507 62.100 -0.316 0.000 0.937 400 T CB 0.631 69.561 68.868 0.104 0.000 1.164 400 T HN 0.357 nan 8.240 nan 0.000 0.509 401 D N 2.173 122.341 120.400 -0.386 0.000 2.434 401 D HA 0.370 4.908 4.640 -0.170 0.000 0.275 401 D C -1.794 174.371 176.300 -0.224 0.000 1.172 401 D CA -2.441 51.450 54.000 -0.181 0.000 0.916 401 D CB 1.844 42.654 40.800 0.016 0.000 1.041 401 D HN 0.019 nan 8.370 nan 0.000 0.501 402 P HA -0.115 nan 4.420 nan 0.000 0.218 402 P C 1.106 178.361 177.300 -0.076 0.000 1.149 402 P CA 0.984 63.941 63.100 -0.238 0.000 0.817 402 P CB 0.618 32.239 31.700 -0.132 0.000 0.785 403 K N -0.525 119.866 120.400 -0.014 0.000 1.984 403 K HA -0.041 4.177 4.320 -0.170 0.000 0.209 403 K C 1.653 178.238 176.600 -0.026 0.000 1.046 403 K CA 1.295 57.586 56.287 0.005 0.000 0.934 403 K CB -0.325 32.197 32.500 0.036 0.000 0.717 403 K HN 0.069 nan 8.250 nan 0.000 0.438 404 N N 0.010 118.706 118.700 -0.007 0.000 2.325 404 N HA -0.001 4.637 4.740 -0.170 0.000 0.182 404 N C -0.291 175.024 175.510 -0.324 0.000 1.088 404 N CA 0.611 53.592 53.050 -0.114 0.000 0.879 404 N CB 0.587 39.037 38.487 -0.062 0.000 0.983 404 N HN 0.230 nan 8.380 nan 0.000 0.471 405 H N -0.995 118.039 119.070 -0.060 0.000 2.511 405 H HA 0.254 4.708 4.556 -0.171 0.000 0.228 405 H C -1.806 173.429 175.328 -0.155 0.000 1.424 405 H CA -1.188 54.823 56.048 -0.061 0.000 1.321 405 H CB 1.264 31.071 29.762 0.076 0.000 1.720 405 H HN 0.008 nan 8.280 nan 0.000 0.512 406 P HA -0.196 nan 4.420 nan 0.000 0.220 406 P C 1.593 178.783 177.300 -0.183 0.000 1.148 406 P CA 1.012 64.020 63.100 -0.153 0.000 0.803 406 P CB 0.482 32.110 31.700 -0.120 0.000 0.782 407 Q N -1.297 118.343 119.800 -0.267 0.000 2.369 407 Q HA -0.134 4.104 4.340 -0.170 0.000 0.206 407 Q C 0.710 176.513 176.000 -0.328 0.000 0.963 407 Q CA 1.477 57.068 55.803 -0.354 0.000 0.894 407 Q CB -0.668 27.748 28.738 -0.536 0.000 0.965 407 Q HN 0.290 nan 8.270 nan 0.000 0.475 408 Y N 0.316 120.596 120.300 -0.034 0.000 2.453 408 Y HA 0.500 5.031 4.550 -0.032 0.000 0.247 408 Y C 0.897 176.679 175.900 -0.197 0.000 1.124 408 Y CA -0.966 57.093 58.100 -0.067 0.000 1.243 408 Y CB 0.155 38.618 38.460 0.005 0.000 1.213 408 Y HN 0.116 nan 8.280 nan 0.000 0.523 409 A N -0.108 122.588 122.820 -0.207 0.000 2.522 409 A HA 0.173 4.391 4.320 -0.170 0.000 0.256 409 A C -0.013 177.257 177.584 -0.522 0.000 1.086 409 A CA -0.077 51.548 52.037 -0.686 0.000 0.763 409 A CB -1.056 17.381 19.000 -0.938 0.000 1.024 409 A HN 0.715 nan 8.150 nan 0.000 0.502 410 W N 0.467 121.741 121.300 -0.043 0.000 4.706 410 W HA -0.205 4.380 4.660 -0.124 0.000 0.366 410 W C 0.240 176.748 176.519 -0.019 0.000 1.382 410 W CA 0.586 57.902 57.345 -0.049 0.000 0.832 410 W CB -1.553 27.870 29.460 -0.061 0.000 2.504 410 W HN 0.674 nan 8.180 nan 0.000 1.403 411 K N 0.800 121.276 120.400 0.127 0.000 2.318 411 K HA 0.340 4.558 4.320 -0.170 0.000 0.249 411 K C 0.179 176.785 176.600 0.010 0.000 0.942 411 K CA -1.286 55.043 56.287 0.070 0.000 0.808 411 K CB 1.696 34.227 32.500 0.051 0.000 1.189 411 K HN -0.170 nan 8.250 nan 0.000 0.428 412 K N 3.195 123.596 120.400 0.001 0.000 2.083 412 K HA 0.031 4.249 4.320 -0.170 0.000 0.246 412 K C 0.758 177.262 176.600 -0.160 0.000 1.160 412 K CA 0.005 56.268 56.287 -0.041 0.000 1.060 412 K CB 0.196 32.695 32.500 -0.001 0.000 1.417 412 K HN 0.426 nan 8.250 nan 0.000 0.329 413 V N 2.588 122.324 119.914 -0.298 0.000 2.392 413 V HA -0.180 3.838 4.120 -0.170 0.000 0.249 413 V C 0.800 176.422 176.094 -0.785 0.000 1.059 413 V CA 2.096 63.981 62.300 -0.691 0.000 1.051 413 V CB -0.112 31.140 31.823 -0.952 0.000 0.658 413 V HN 0.846 nan 8.190 nan 0.000 0.455 414 A N -1.500 121.041 122.820 -0.466 0.000 2.536 414 A HA 0.745 4.963 4.320 -0.170 0.000 0.293 414 A C -1.003 176.517 177.584 -0.105 0.000 1.119 414 A CA -0.526 51.352 52.037 -0.264 0.000 0.654 414 A CB 1.587 20.449 19.000 -0.231 0.000 1.291 414 A HN 0.180 nan 8.150 nan 0.000 0.439 415 E N -0.191 119.990 120.200 -0.032 0.000 2.321 415 E HA 0.639 4.887 4.350 -0.170 0.000 0.278 415 E C -1.772 174.841 176.600 0.021 0.000 0.902 415 E CA -0.447 55.953 56.400 -0.000 0.000 0.758 415 E CB 1.741 31.441 29.700 0.001 0.000 1.213 415 E HN 0.600 nan 8.360 nan 0.000 0.426 416 L N 2.225 123.447 121.223 -0.002 0.000 2.313 416 L HA 0.536 4.774 4.340 -0.170 0.000 0.268 416 L C -0.584 176.336 176.870 0.083 0.000 1.010 416 L CA -1.104 53.723 54.840 -0.021 0.000 0.814 416 L CB 1.777 43.632 42.059 -0.340 0.000 1.304 416 L HN 0.410 nan 8.230 nan 0.000 0.441 417 Q N 0.941 120.885 119.800 0.240 0.000 2.310 417 Q HA 0.450 4.688 4.340 -0.170 0.000 0.270 417 Q C -0.120 176.167 176.000 0.479 0.000 1.025 417 Q CA -0.349 55.626 55.803 0.286 0.000 0.772 417 Q CB 2.167 31.046 28.738 0.235 0.000 1.253 417 Q HN 0.813 nan 8.270 nan 0.000 0.450 418 G N 0.779 109.750 108.800 0.284 0.000 2.543 418 G HA2 0.122 3.980 3.960 -0.170 0.000 0.267 418 G HA3 0.122 3.980 3.960 -0.170 0.000 0.267 418 G C 0.543 175.359 174.900 -0.140 0.000 1.406 418 G CA -0.170 44.932 45.100 0.003 0.000 1.048 418 G HN 0.539 nan 8.290 nan 0.000 0.548 419 Q N -0.691 118.892 119.800 -0.361 0.000 2.224 419 Q HA 0.216 4.454 4.340 -0.170 0.000 0.203 419 Q C 1.121 177.110 176.000 -0.017 0.000 0.970 419 Q CA 0.954 56.658 55.803 -0.164 0.000 0.865 419 Q CB 0.115 28.734 28.738 -0.197 0.000 0.922 419 Q HN 0.720 nan 8.270 nan 0.000 0.445 420 G N -1.005 107.789 108.800 -0.009 0.000 2.345 420 G HA2 0.257 4.115 3.960 -0.170 0.000 0.285 420 G HA3 0.257 4.115 3.960 -0.170 0.000 0.285 420 G C -0.687 174.230 174.900 0.029 0.000 1.297 420 G CA -0.722 44.391 45.100 0.020 0.000 0.875 420 G HN 0.220 nan 8.290 nan 0.000 0.506 421 G N -1.670 107.149 108.800 0.031 0.000 2.611 421 G HA2 0.569 4.427 3.960 -0.170 0.000 0.273 421 G HA3 0.569 4.427 3.960 -0.170 0.000 0.273 421 G C 1.377 176.306 174.900 0.048 0.000 1.305 421 G CA 1.289 46.415 45.100 0.043 0.000 1.010 421 G HN 2.455 nan 8.290 nan 0.000 0.509 422 G N -1.834 107.002 108.800 0.060 0.000 2.143 422 G HA2 -0.177 3.681 3.960 -0.170 0.000 0.248 422 G HA3 -0.177 3.681 3.960 -0.170 0.000 0.248 422 G C 0.593 175.546 174.900 0.090 0.000 0.991 422 G CA 0.811 45.970 45.100 0.099 0.000 0.689 422 G HN 1.322 nan 8.290 nan 0.000 0.522 423 S N -1.005 114.728 115.700 0.056 0.000 2.565 423 S HA 0.627 4.994 4.470 -0.170 0.000 0.274 423 S C 1.139 175.713 174.600 -0.043 0.000 1.309 423 S CA -0.171 58.053 58.200 0.040 0.000 1.043 423 S CB 1.133 64.373 63.200 0.066 0.000 0.939 423 S HN 0.433 nan 8.310 nan 0.000 0.504 424 L N 3.804 124.970 121.223 -0.096 0.000 2.624 424 L HA 0.608 4.846 4.340 -0.170 0.000 0.222 424 L C -0.950 175.578 176.870 -0.571 0.000 1.046 424 L CA 0.908 55.483 54.840 -0.442 0.000 0.872 424 L CB 0.125 41.896 42.059 -0.479 0.000 1.190 424 L HN 0.665 nan 8.230 nan 0.000 0.487 425 F N -0.927 119.139 119.950 0.193 0.000 2.591 425 F HA 0.497 4.921 4.527 -0.171 0.000 0.309 425 F C -0.432 175.455 175.800 0.145 0.000 1.098 425 F CA -0.914 57.184 58.000 0.163 0.000 0.937 425 F CB 1.876 40.955 39.000 0.133 0.000 1.250 425 F HN -0.337 nan 8.300 nan 0.000 0.447 426 I N 2.688 123.445 120.570 0.311 0.000 2.530 426 I HA 0.697 4.765 4.170 -0.170 0.000 0.297 426 I C -1.306 174.976 176.117 0.275 0.000 1.011 426 I CA -0.610 60.841 61.300 0.251 0.000 1.107 426 I CB 1.687 39.762 38.000 0.124 0.000 1.285 426 I HN 0.613 nan 8.210 nan 0.000 0.436 427 K N 3.509 124.120 120.400 0.352 0.000 2.532 427 K HA 0.701 4.919 4.320 -0.170 0.000 0.265 427 K C -1.188 175.733 176.600 0.534 0.000 0.948 427 K CA -0.437 56.094 56.287 0.408 0.000 0.842 427 K CB 2.208 34.946 32.500 0.397 0.000 1.392 427 K HN 0.664 nan 8.250 nan 0.000 0.436 428 T N 0.209 115.029 114.554 0.443 0.000 2.711 428 T HA 0.439 4.687 4.350 -0.170 0.000 0.302 428 T C -2.196 172.442 174.700 -0.103 0.000 1.373 428 T CA -0.494 61.794 62.100 0.314 0.000 1.000 428 T CB 0.706 69.729 68.868 0.259 0.000 1.483 428 T HN 0.568 nan 8.240 nan 0.000 0.499 429 H N 0.100 118.955 119.070 -0.358 0.000 3.012 429 H HA 0.361 4.816 4.556 -0.169 0.000 0.367 429 H C -2.375 172.877 175.328 -0.128 0.000 1.211 429 H CA -1.530 54.262 56.048 -0.426 0.000 1.139 429 H CB 2.483 31.655 29.762 -0.984 0.000 1.838 429 H HN 0.319 nan 8.280 nan 0.000 0.550 430 P HA -0.133 nan 4.420 nan 0.000 0.216 430 P C 0.944 178.270 177.300 0.042 0.000 1.150 430 P CA 1.335 64.343 63.100 -0.153 0.000 0.843 430 P CB 0.422 31.968 31.700 -0.256 0.000 0.787 431 K N -1.100 119.455 120.400 0.259 0.000 2.400 431 K HA 0.143 4.361 4.320 -0.170 0.000 0.194 431 K C 1.036 177.755 176.600 0.198 0.000 1.033 431 K CA 0.311 56.741 56.287 0.240 0.000 1.021 431 K CB -0.099 32.570 32.500 0.281 0.000 0.808 431 K HN 0.096 nan 8.250 nan 0.000 0.505 432 S N 0.813 116.643 115.700 0.217 0.000 2.654 432 S HA 0.195 4.563 4.470 -0.170 0.000 0.283 432 S C 0.723 175.378 174.600 0.091 0.000 1.180 432 S CA -0.533 57.796 58.200 0.215 0.000 1.021 432 S CB 1.114 64.543 63.200 0.380 0.000 1.018 432 S HN 0.240 nan 8.310 nan 0.000 0.532 433 S N 1.854 117.538 115.700 -0.027 0.000 2.663 433 S HA 0.374 4.742 4.470 -0.170 0.000 0.243 433 S C -0.288 174.121 174.600 -0.318 0.000 1.009 433 S CA -0.458 57.631 58.200 -0.187 0.000 0.988 433 S CB -0.400 62.653 63.200 -0.245 0.000 0.896 433 S HN 0.779 nan 8.310 nan 0.000 0.502 434 H N 0.133 119.254 119.070 0.086 0.000 2.679 434 H HA 0.734 5.188 4.556 -0.170 0.000 0.367 434 H C -1.362 173.983 175.328 0.028 0.000 1.162 434 H CA -0.950 55.090 56.048 -0.013 0.000 1.181 434 H CB 1.803 31.496 29.762 -0.116 0.000 1.693 434 H HN 0.189 nan 8.280 nan 0.000 0.538 435 L N 2.994 124.269 121.223 0.087 0.000 2.406 435 L HA 0.346 4.584 4.340 -0.170 0.000 0.270 435 L C -1.827 175.171 176.870 0.214 0.000 0.982 435 L CA -0.455 54.490 54.840 0.176 0.000 0.843 435 L CB 0.212 42.299 42.059 0.045 0.000 1.225 435 L HN 0.530 nan 8.230 nan 0.000 0.412 436 Y N 4.104 124.611 120.300 0.345 0.000 2.361 436 Y HA 0.683 5.131 4.550 -0.170 0.000 0.332 436 Y C 0.074 176.151 175.900 0.295 0.000 1.101 436 Y CA -0.696 57.594 58.100 0.317 0.000 1.137 436 Y CB 1.964 40.630 38.460 0.342 0.000 1.207 436 Y HN 0.410 nan 8.280 nan 0.000 0.463 437 V N 2.264 122.417 119.914 0.399 0.000 2.623 437 V HA 0.586 4.604 4.120 -0.170 0.000 0.304 437 V C -1.055 175.169 176.094 0.217 0.000 1.054 437 V CA -0.757 61.721 62.300 0.298 0.000 0.882 437 V CB 1.408 33.387 31.823 0.259 0.000 1.002 437 V HN 0.834 nan 8.190 nan 0.000 0.424 438 D N 3.464 124.004 120.400 0.233 0.000 2.478 438 D HA 0.554 5.092 4.640 -0.170 0.000 0.269 438 D C 0.327 176.681 176.300 0.091 0.000 1.232 438 D CA 0.099 54.202 54.000 0.171 0.000 1.059 438 D CB 1.597 42.544 40.800 0.246 0.000 1.104 438 D HN 0.754 nan 8.370 nan 0.000 0.566 439 T N -1.668 112.914 114.554 0.048 0.000 4.314 439 T HA 0.162 4.410 4.350 -0.170 0.000 0.262 439 T C 0.667 175.357 174.700 -0.016 0.000 0.939 439 T CA -0.049 62.061 62.100 0.017 0.000 1.179 439 T CB -1.047 67.814 68.868 -0.012 0.000 0.973 439 T HN 0.343 nan 8.240 nan 0.000 0.525 440 T N 1.021 115.553 114.554 -0.035 0.000 2.649 440 T HA -0.123 4.125 4.350 -0.170 0.000 0.268 440 T C 0.820 175.296 174.700 -0.373 0.000 1.036 440 T CA 1.808 63.789 62.100 -0.199 0.000 1.157 440 T CB -0.348 68.374 68.868 -0.244 0.000 0.861 440 T HN 0.531 nan 8.240 nan 0.000 0.445 441 F N 1.287 121.241 119.950 0.005 0.000 2.645 441 F HA 0.329 4.753 4.527 -0.171 0.000 0.300 441 F C 1.079 176.858 175.800 -0.036 0.000 1.115 441 F CA -1.087 56.899 58.000 -0.023 0.000 1.355 441 F CB -0.335 38.648 39.000 -0.029 0.000 1.026 441 F HN 0.061 nan 8.300 nan 0.000 0.536 442 N N 3.247 121.988 118.700 0.069 0.000 2.483 442 N HA 0.006 4.644 4.740 -0.170 0.000 0.264 442 N C -1.463 174.055 175.510 0.015 0.000 1.197 442 N CA -0.932 52.139 53.050 0.035 0.000 0.927 442 N CB 1.293 39.781 38.487 0.003 0.000 1.065 442 N HN -0.014 nan 8.380 nan 0.000 0.461 443 P HA -0.097 nan 4.420 nan 0.000 0.225 443 P C -0.196 177.091 177.300 -0.021 0.000 1.148 443 P CA 0.860 63.958 63.100 -0.005 0.000 0.779 443 P CB 0.188 31.882 31.700 -0.010 0.000 0.780 444 D N -0.723 119.663 120.400 -0.023 0.000 2.277 444 D HA 0.372 4.910 4.640 -0.170 0.000 0.249 444 D C 1.407 177.679 176.300 -0.045 0.000 1.134 444 D CA -0.289 53.692 54.000 -0.032 0.000 0.863 444 D CB 1.172 41.955 40.800 -0.027 0.000 1.143 444 D HN -0.133 nan 8.370 nan 0.000 0.458 445 A N 4.776 127.566 122.820 -0.051 0.000 1.865 445 A HA -0.227 3.991 4.320 -0.170 0.000 0.217 445 A C 2.113 179.654 177.584 -0.072 0.000 1.191 445 A CA 1.539 53.537 52.037 -0.064 0.000 0.623 445 A CB -0.470 18.494 19.000 -0.060 0.000 0.826 445 A HN 0.736 nan 8.150 nan 0.000 0.444 446 R N -0.502 119.958 120.500 -0.067 0.000 2.091 446 R HA -0.090 4.148 4.340 -0.170 0.000 0.238 446 R C 2.007 178.256 176.300 -0.085 0.000 1.136 446 R CA 1.772 57.825 56.100 -0.078 0.000 0.959 446 R CB -0.378 29.882 30.300 -0.067 0.000 0.856 446 R HN 0.591 nan 8.270 nan 0.000 0.437 447 I N 0.509 121.038 120.570 -0.068 0.000 2.252 447 I HA -0.248 3.820 4.170 -0.170 0.000 0.245 447 I C 2.318 178.388 176.117 -0.077 0.000 1.102 447 I CA 1.535 62.794 61.300 -0.069 0.000 1.385 447 I CB -0.234 37.739 38.000 -0.046 0.000 1.064 447 I HN 0.308 nan 8.210 nan 0.000 0.414 448 S N -0.045 115.610 115.700 -0.074 0.000 2.453 448 S HA -0.165 4.203 4.470 -0.170 0.000 0.231 448 S C 1.656 176.200 174.600 -0.095 0.000 1.005 448 S CA 0.641 58.791 58.200 -0.083 0.000 0.949 448 S CB -0.322 62.821 63.200 -0.096 0.000 0.774 448 S HN 0.517 nan 8.310 nan 0.000 0.510 449 Q N 1.438 121.175 119.800 -0.104 0.000 2.246 449 Q HA 0.277 4.515 4.340 -0.170 0.000 0.202 449 Q C 0.183 176.087 176.000 -0.160 0.000 0.883 449 Q CA 0.019 55.752 55.803 -0.117 0.000 0.952 449 Q CB 0.453 29.123 28.738 -0.113 0.000 1.078 449 Q HN 0.750 nan 8.270 nan 0.000 0.493 450 S N -1.289 114.313 115.700 -0.162 0.000 2.651 450 S HA 0.764 5.132 4.470 -0.170 0.000 0.279 450 S C -0.562 173.930 174.600 -0.180 0.000 1.148 450 S CA -0.883 57.184 58.200 -0.223 0.000 0.837 450 S CB 1.747 64.811 63.200 -0.227 0.000 1.138 450 S HN 0.064 nan 8.310 nan 0.000 0.478 451 V N -2.095 117.689 119.914 -0.216 0.000 3.074 451 V HA 1.021 5.039 4.120 -0.170 0.000 0.314 451 V C -0.151 175.862 176.094 -0.135 0.000 1.117 451 V CA -0.841 61.389 62.300 -0.117 0.000 1.014 451 V CB 1.068 32.871 31.823 -0.033 0.000 1.057 451 V HN 1.595 nan 8.190 nan 0.000 0.438 452 A N 2.017 124.758 122.820 -0.130 0.000 2.312 452 A HA 0.906 5.124 4.320 -0.170 0.000 0.328 452 A C -0.589 176.898 177.584 -0.162 0.000 1.158 452 A CA -0.665 51.206 52.037 -0.276 0.000 0.821 452 A CB 1.487 20.080 19.000 -0.678 0.000 1.170 452 A HN 1.569 nan 8.150 nan 0.000 0.490 453 V N 1.756 121.512 119.914 -0.263 0.000 2.577 453 V HA 0.523 4.541 4.120 -0.170 0.000 0.303 453 V C -1.032 174.882 176.094 -0.300 0.000 1.042 453 V CA -0.344 61.778 62.300 -0.297 0.000 0.872 453 V CB 1.074 32.654 31.823 -0.404 0.000 0.998 453 V HN 0.747 nan 8.190 nan 0.000 0.423 454 F N 1.512 121.431 119.950 -0.052 0.000 2.483 454 F HA 0.553 4.981 4.527 -0.167 0.000 0.329 454 F C 0.340 176.155 175.800 0.024 0.000 1.064 454 F CA -0.629 57.379 58.000 0.014 0.000 0.986 454 F CB 1.334 40.337 39.000 0.006 0.000 1.218 454 F HN 0.443 nan 8.300 nan 0.000 0.484 455 D N 2.019 122.548 120.400 0.216 0.000 2.412 455 D HA 0.238 4.776 4.640 -0.170 0.000 0.224 455 D C 0.652 176.949 176.300 -0.006 0.000 1.093 455 D CA -0.039 54.019 54.000 0.097 0.000 0.850 455 D CB 0.839 41.685 40.800 0.076 0.000 1.046 455 D HN 0.486 nan 8.370 nan 0.000 0.507 456 L N 2.946 124.100 121.223 -0.115 0.000 2.456 456 L HA -0.043 4.195 4.340 -0.170 0.000 0.224 456 L C 1.830 178.614 176.870 -0.143 0.000 1.148 456 L CA 0.771 55.480 54.840 -0.218 0.000 0.825 456 L CB -0.057 41.808 42.059 -0.324 0.000 0.937 456 L HN 0.249 nan 8.230 nan 0.000 0.450 457 K N -0.185 120.156 120.400 -0.098 0.000 2.374 457 K HA 0.064 4.282 4.320 -0.170 0.000 0.196 457 K C 0.181 176.754 176.600 -0.045 0.000 1.023 457 K CA 0.029 56.275 56.287 -0.069 0.000 1.103 457 K CB 0.205 32.670 32.500 -0.060 0.000 0.848 457 K HN 0.048 nan 8.250 nan 0.000 0.528 458 N N 0.629 119.310 118.700 -0.032 0.000 2.926 458 N HA 0.080 4.718 4.740 -0.170 0.000 0.201 458 N C 0.047 175.575 175.510 0.030 0.000 1.419 458 N CA -0.035 53.013 53.050 -0.003 0.000 0.838 458 N CB -0.067 38.425 38.487 0.009 0.000 1.534 458 N HN -0.070 nan 8.380 nan 0.000 0.569 459 L N -0.425 120.807 121.223 0.015 0.000 2.349 459 L HA -0.085 4.153 4.340 -0.170 0.000 0.220 459 L C 0.947 177.887 176.870 0.116 0.000 1.130 459 L CA 0.922 55.801 54.840 0.066 0.000 0.791 459 L CB -0.017 42.065 42.059 0.039 0.000 0.918 459 L HN 0.353 nan 8.230 nan 0.000 0.444 460 D N 0.579 121.031 120.400 0.086 0.000 2.183 460 D HA -0.009 4.529 4.640 -0.170 0.000 0.203 460 D C 1.178 177.529 176.300 0.085 0.000 0.969 460 D CA 0.701 54.753 54.000 0.087 0.000 0.842 460 D CB 0.027 40.863 40.800 0.060 0.000 0.957 460 D HN 0.269 nan 8.370 nan 0.000 0.484 461 A N 1.063 123.929 122.820 0.076 0.000 2.445 461 A HA 0.106 4.324 4.320 -0.170 0.000 0.242 461 A C 0.650 178.275 177.584 0.068 0.000 1.075 461 A CA -0.225 51.841 52.037 0.049 0.000 0.777 461 A CB 0.421 19.440 19.000 0.031 0.000 1.013 461 A HN -0.017 nan 8.150 nan 0.000 0.493 462 K N 1.047 121.430 120.400 -0.029 0.000 2.319 462 K HA 0.254 4.472 4.320 -0.170 0.000 0.265 462 K C -0.245 176.201 176.600 -0.255 0.000 1.000 462 K CA -0.248 55.951 56.287 -0.147 0.000 0.943 462 K CB 0.182 32.498 32.500 -0.307 0.000 0.950 462 K HN 0.677 nan 8.250 nan 0.000 0.485 463 Y N 0.273 120.380 120.300 -0.322 0.000 2.459 463 Y HA 0.080 4.527 4.550 -0.171 0.000 0.349 463 Y C -0.061 175.629 175.900 -0.351 0.000 1.266 463 Y CA -0.477 57.233 58.100 -0.650 0.000 1.483 463 Y CB 0.230 37.966 38.460 -1.206 0.000 1.362 463 Y HN 0.431 nan 8.280 nan 0.000 0.628 464 Q N 0.752 120.495 119.800 -0.095 0.000 2.266 464 Q HA 0.644 4.882 4.340 -0.170 0.000 0.261 464 Q C -1.446 174.557 176.000 0.005 0.000 0.985 464 Q CA -1.272 54.492 55.803 -0.065 0.000 0.873 464 Q CB 2.652 31.336 28.738 -0.091 0.000 1.306 464 Q HN 0.636 nan 8.270 nan 0.000 0.447 465 V N 3.113 123.014 119.914 -0.022 0.000 2.357 465 V HA 0.240 4.257 4.120 -0.170 0.000 0.284 465 V C -0.767 175.210 176.094 -0.196 0.000 1.018 465 V CA -0.673 61.583 62.300 -0.074 0.000 0.841 465 V CB 1.213 33.013 31.823 -0.038 0.000 0.991 465 V HN 0.545 nan 8.190 nan 0.000 0.437 466 L N 8.772 129.828 121.223 -0.277 0.000 2.255 466 L HA 0.445 4.683 4.340 -0.170 0.000 0.289 466 L C -2.021 174.403 176.870 -0.743 0.000 1.046 466 L CA -1.824 52.706 54.840 -0.516 0.000 0.816 466 L CB 1.273 43.097 42.059 -0.390 0.000 1.197 466 L HN 0.417 nan 8.230 nan 0.000 0.427 467 P HA 0.056 nan 4.420 nan 0.000 0.244 467 P C 1.081 177.806 177.300 -0.958 0.000 1.723 467 P CA -0.081 62.507 63.100 -0.854 0.000 1.110 467 P CB -0.046 31.165 31.700 -0.816 0.000 1.972 468 I N 1.515 121.687 120.570 -0.663 0.000 2.127 468 I HA -0.248 3.820 4.170 -0.170 0.000 0.241 468 I C 2.254 178.270 176.117 -0.168 0.000 1.075 468 I CA 1.699 62.765 61.300 -0.391 0.000 1.334 468 I CB -1.946 35.812 38.000 -0.405 0.000 1.040 468 I HN 0.164 nan 8.210 nan 0.000 0.405 469 A N 0.237 122.956 122.820 -0.168 0.000 1.902 469 A HA -0.252 3.966 4.320 -0.170 0.000 0.217 469 A C 2.386 179.935 177.584 -0.059 0.000 1.181 469 A CA 1.892 53.878 52.037 -0.085 0.000 0.623 469 A CB -0.758 18.188 19.000 -0.090 0.000 0.818 469 A HN 0.554 nan 8.150 nan 0.000 0.443 470 E N -1.388 118.744 120.200 -0.114 0.000 2.110 470 E HA -0.224 4.024 4.350 -0.170 0.000 0.193 470 E C 1.672 178.316 176.600 0.072 0.000 0.988 470 E CA 1.233 57.596 56.400 -0.062 0.000 0.804 470 E CB -0.208 29.411 29.700 -0.135 0.000 0.745 470 E HN 0.756 nan 8.360 nan 0.000 0.458 471 W N 0.374 121.624 121.300 -0.084 0.000 2.421 471 W HA 0.037 4.595 4.660 -0.171 0.000 0.270 471 W C 2.263 178.735 176.519 -0.079 0.000 1.233 471 W CA 0.991 58.285 57.345 -0.085 0.000 1.226 471 W CB -0.731 28.665 29.460 -0.107 0.000 1.121 471 W HN 0.224 nan 8.180 nan 0.000 0.579 472 A N -0.286 122.619 122.820 0.142 0.000 2.014 472 A HA -0.104 4.114 4.320 -0.170 0.000 0.218 472 A C 0.683 178.287 177.584 0.032 0.000 1.163 472 A CA 1.266 53.338 52.037 0.058 0.000 0.652 472 A CB -0.604 18.416 19.000 0.033 0.000 0.808 472 A HN 0.146 nan 8.150 nan 0.000 0.449 473 D N -1.707 118.715 120.400 0.037 0.000 2.927 473 D HA -0.136 4.401 4.640 -0.170 0.000 0.236 473 D C 0.191 176.495 176.300 0.007 0.000 1.163 473 D CA 0.708 54.719 54.000 0.019 0.000 0.801 473 D CB -1.443 39.366 40.800 0.016 0.000 0.975 473 D HN 0.411 nan 8.370 nan 0.000 0.413 474 L N 0.274 121.499 121.223 0.003 0.000 2.672 474 L HA 0.441 4.679 4.340 -0.170 0.000 0.236 474 L C 2.041 178.909 176.870 -0.004 0.000 1.092 474 L CA 0.296 55.136 54.840 0.000 0.000 0.887 474 L CB -0.010 42.050 42.059 0.001 0.000 1.168 474 L HN 0.607 nan 8.230 nan 0.000 0.502 475 G N 1.479 110.274 108.800 -0.008 0.000 2.503 475 G HA2 -0.239 3.619 3.960 -0.170 0.000 0.235 475 G HA3 -0.239 3.619 3.960 -0.170 0.000 0.235 475 G C -0.163 174.727 174.900 -0.017 0.000 1.179 475 G CA 0.033 45.126 45.100 -0.011 0.000 0.944 475 G HN 0.404 nan 8.290 nan 0.000 0.580 476 E N 0.769 120.959 120.200 -0.017 0.000 2.392 476 E HA 0.511 4.759 4.350 -0.170 0.000 0.256 476 E C 0.469 177.053 176.600 -0.027 0.000 1.145 476 E CA -0.069 56.318 56.400 -0.022 0.000 0.929 476 E CB 1.136 30.825 29.700 -0.019 0.000 0.998 476 E HN 2.506 nan 8.360 nan 0.000 0.442 477 G N -0.424 108.353 108.800 -0.037 0.000 2.484 477 G HA2 0.126 3.984 3.960 -0.170 0.000 0.685 477 G HA3 0.126 3.984 3.960 -0.170 0.000 0.685 477 G C 0.286 175.143 174.900 -0.071 0.000 1.294 477 G CA -0.175 44.894 45.100 -0.052 0.000 0.879 477 G HN 0.762 nan 8.290 nan 0.000 0.646 478 A N 0.514 123.274 122.820 -0.100 0.000 1.978 478 A HA 0.198 4.416 4.320 -0.170 0.000 0.220 478 A C 1.635 179.146 177.584 -0.121 0.000 1.170 478 A CA 2.339 54.303 52.037 -0.123 0.000 0.636 478 A CB -0.619 18.275 19.000 -0.177 0.000 0.810 478 A HN 1.787 nan 8.150 nan 0.000 0.448 479 K N -0.593 119.739 120.400 -0.114 0.000 3.278 479 K HA -0.185 4.033 4.320 -0.170 0.000 0.270 479 K C -0.686 175.864 176.600 -0.083 0.000 0.955 479 K CA 0.602 56.843 56.287 -0.077 0.000 0.723 479 K CB -1.200 31.266 32.500 -0.056 0.000 1.382 479 K HN 0.633 nan 8.250 nan 0.000 0.461 480 R N 0.430 120.853 120.500 -0.129 0.000 2.489 480 R HA 0.185 4.423 4.340 -0.170 0.000 0.287 480 R C 0.362 176.667 176.300 0.009 0.000 1.053 480 R CA -0.322 55.705 56.100 -0.122 0.000 1.036 480 R CB 0.781 30.919 30.300 -0.270 0.000 0.966 480 R HN -0.031 nan 8.270 nan 0.000 0.432 481 V N 4.301 124.218 119.914 0.004 0.000 2.481 481 V HA 0.417 4.435 4.120 -0.170 0.000 0.286 481 V C -0.141 176.028 176.094 0.124 0.000 1.042 481 V CA -0.401 61.940 62.300 0.068 0.000 0.928 481 V CB 1.661 33.488 31.823 0.006 0.000 0.986 481 V HN 0.501 nan 8.190 nan 0.000 0.462 482 V N 4.988 125.011 119.914 0.182 0.000 3.012 482 V HA 0.522 4.540 4.120 -0.170 0.000 0.307 482 V C -0.491 175.686 176.094 0.138 0.000 1.166 482 V CA -0.387 62.041 62.300 0.212 0.000 0.974 482 V CB 1.857 33.811 31.823 0.219 0.000 1.040 482 V HN 1.062 nan 8.190 nan 0.000 0.428 483 Q N 4.345 124.256 119.800 0.185 0.000 2.406 483 Q HA -0.106 4.132 4.340 -0.170 0.000 0.320 483 Q C -2.466 173.400 176.000 -0.222 0.000 1.288 483 Q CA 0.338 56.026 55.803 -0.193 0.000 0.925 483 Q CB -0.284 27.971 28.738 -0.806 0.000 1.019 483 Q HN 0.606 nan 8.270 nan 0.000 0.300 484 P HA 0.115 nan 4.420 nan 0.000 0.268 484 P C -0.723 176.358 177.300 -0.364 0.000 1.205 484 P CA 0.473 63.254 63.100 -0.531 0.000 0.771 484 P CB 0.901 32.378 31.700 -0.372 0.000 0.858 485 E N 1.821 121.774 120.200 -0.411 0.000 2.311 485 E HA 0.348 4.596 4.350 -0.170 0.000 0.281 485 E C -1.573 175.008 176.600 -0.032 0.000 0.905 485 E CA -0.600 55.731 56.400 -0.114 0.000 0.778 485 E CB 0.583 30.207 29.700 -0.126 0.000 1.240 485 E HN 0.185 nan 8.360 nan 0.000 0.410 486 Y N 2.327 122.635 120.300 0.013 0.000 2.298 486 Y HA 0.301 4.749 4.550 -0.169 0.000 0.329 486 Y C 1.159 177.105 175.900 0.076 0.000 1.293 486 Y CA -0.290 57.847 58.100 0.062 0.000 1.388 486 Y CB 0.654 39.140 38.460 0.043 0.000 1.309 486 Y HN 0.623 nan 8.280 nan 0.000 0.544 487 N N 0.635 119.513 118.700 0.296 0.000 2.447 487 N HA 0.102 4.739 4.740 -0.170 0.000 0.271 487 N C 0.629 176.185 175.510 0.077 0.000 1.226 487 N CA -0.594 52.582 53.050 0.210 0.000 0.980 487 N CB 0.679 39.375 38.487 0.348 0.000 1.206 487 N HN 0.701 nan 8.380 nan 0.000 0.558 488 K N 0.128 120.541 120.400 0.021 0.000 2.113 488 K HA -0.149 4.069 4.320 -0.170 0.000 0.208 488 K C 1.917 178.506 176.600 -0.018 0.000 1.047 488 K CA 1.171 57.464 56.287 0.010 0.000 0.928 488 K CB 0.023 32.464 32.500 -0.098 0.000 0.716 488 K HN 0.542 nan 8.250 nan 0.000 0.446 489 R N -1.046 119.444 120.500 -0.017 0.000 2.092 489 R HA -0.075 4.163 4.340 -0.170 0.000 0.231 489 R C 1.084 177.327 176.300 -0.095 0.000 1.119 489 R CA 1.367 57.456 56.100 -0.019 0.000 0.970 489 R CB 0.001 30.317 30.300 0.026 0.000 0.864 489 R HN 0.531 nan 8.270 nan 0.000 0.440 490 G N 0.666 109.350 108.800 -0.193 0.000 2.157 490 G HA2 -0.237 3.621 3.960 -0.170 0.000 0.239 490 G HA3 -0.237 3.621 3.960 -0.170 0.000 0.239 490 G C 0.119 175.090 174.900 0.117 0.000 0.982 490 G CA 0.573 45.420 45.100 -0.422 0.000 0.650 490 G HN 0.607 nan 8.290 nan 0.000 0.527 491 D N -0.067 120.407 120.400 0.124 0.000 2.369 491 D HA 0.234 4.772 4.640 -0.170 0.000 0.211 491 D C 0.630 177.016 176.300 0.144 0.000 1.077 491 D CA 0.325 54.419 54.000 0.156 0.000 0.842 491 D CB 0.349 41.215 40.800 0.110 0.000 0.947 491 D HN 0.547 nan 8.370 nan 0.000 0.509 492 E N -0.215 120.072 120.200 0.144 0.000 2.266 492 E HA 0.562 4.810 4.350 -0.170 0.000 0.268 492 E C -1.304 175.286 176.600 -0.017 0.000 0.879 492 E CA -1.074 55.393 56.400 0.111 0.000 0.762 492 E CB 3.107 32.962 29.700 0.259 0.000 1.199 492 E HN -0.172 nan 8.360 nan 0.000 0.422 493 V N 2.596 122.419 119.914 -0.152 0.000 2.483 493 V HA 0.339 4.357 4.120 -0.170 0.000 0.297 493 V C -1.164 174.732 176.094 -0.330 0.000 1.027 493 V CA -0.937 61.059 62.300 -0.506 0.000 0.855 493 V CB 0.650 31.867 31.823 -1.010 0.000 0.995 493 V HN 0.605 nan 8.190 nan 0.000 0.424 494 W N 4.279 125.164 121.300 -0.692 0.000 2.449 494 W HA 0.822 5.380 4.660 -0.170 0.000 0.331 494 W C -0.613 175.410 176.519 -0.827 0.000 1.119 494 W CA -1.064 55.954 57.345 -0.545 0.000 1.240 494 W CB 0.877 30.052 29.460 -0.475 0.000 1.251 494 W HN 0.349 nan 8.180 nan 0.000 0.576 495 F N 0.672 120.627 119.950 0.008 0.000 2.578 495 F HA 0.473 4.897 4.527 -0.171 0.000 0.311 495 F C 0.149 175.942 175.800 -0.012 0.000 1.094 495 F CA -1.230 56.756 58.000 -0.022 0.000 0.923 495 F CB 1.602 40.580 39.000 -0.036 0.000 1.230 495 F HN -0.035 nan 8.300 nan 0.000 0.450 496 S N 1.250 117.048 115.700 0.163 0.000 2.462 496 S HA 0.581 4.949 4.470 -0.170 0.000 0.294 496 S C -0.574 174.108 174.600 0.137 0.000 1.144 496 S CA -0.700 57.563 58.200 0.104 0.000 1.088 496 S CB 1.537 64.753 63.200 0.027 0.000 1.009 496 S HN 0.353 nan 8.310 nan 0.000 0.484 497 V N 4.259 124.244 119.914 0.119 0.000 2.240 497 V HA 0.168 4.185 4.120 -0.170 0.000 0.265 497 V C -0.643 175.555 176.094 0.173 0.000 1.073 497 V CA -0.689 61.678 62.300 0.112 0.000 0.857 497 V CB -0.166 31.693 31.823 0.060 0.000 1.114 497 V HN 0.931 nan 8.190 nan 0.000 0.469 498 W N 5.935 127.221 121.300 -0.023 0.000 2.351 498 W HA 0.318 4.875 4.660 -0.171 0.000 0.421 498 W C 0.147 176.650 176.519 -0.027 0.000 1.000 498 W CA -0.693 56.638 57.345 -0.025 0.000 1.610 498 W CB -0.379 29.057 29.460 -0.039 0.000 1.700 498 W HN 0.426 nan 8.180 nan 0.000 0.351 499 N N 2.062 120.838 118.700 0.127 0.000 2.476 499 N HA 0.514 5.152 4.740 -0.170 0.000 0.276 499 N C 0.344 175.853 175.510 -0.002 0.000 1.204 499 N CA -0.108 52.931 53.050 -0.018 0.000 0.974 499 N CB 1.116 39.611 38.487 0.012 0.000 1.204 499 N HN 0.385 nan 8.380 nan 0.000 0.543 500 G N -0.073 108.700 108.800 -0.045 0.000 2.630 500 G HA2 0.004 3.862 3.960 -0.170 0.000 0.236 500 G HA3 0.004 3.862 3.960 -0.170 0.000 0.236 500 G C 1.002 175.935 174.900 0.055 0.000 1.248 500 G CA -0.080 45.016 45.100 -0.007 0.000 0.844 500 G HN 0.735 nan 8.290 nan 0.000 0.588 501 K N -0.216 120.233 120.400 0.081 0.000 2.280 501 K HA -0.077 4.141 4.320 -0.170 0.000 0.202 501 K C 1.154 177.792 176.600 0.064 0.000 1.047 501 K CA 1.626 57.968 56.287 0.092 0.000 0.942 501 K CB 0.008 32.573 32.500 0.109 0.000 0.739 501 K HN 0.507 nan 8.250 nan 0.000 0.457 502 N N 0.564 119.292 118.700 0.047 0.000 2.235 502 N HA 0.058 4.696 4.740 -0.170 0.000 0.209 502 N C -0.783 174.742 175.510 0.025 0.000 1.122 502 N CA -0.359 52.712 53.050 0.035 0.000 0.845 502 N CB 0.430 38.934 38.487 0.029 0.000 1.004 502 N HN 0.176 nan 8.380 nan 0.000 0.499 503 D N -0.523 119.893 120.400 0.026 0.000 2.650 503 D HA 0.337 4.875 4.640 -0.170 0.000 0.255 503 D C -0.391 175.924 176.300 0.026 0.000 1.135 503 D CA -0.294 53.717 54.000 0.017 0.000 1.099 503 D CB 1.204 42.007 40.800 0.005 0.000 1.273 503 D HN -0.221 nan 8.370 nan 0.000 0.628 504 S N -0.305 115.407 115.700 0.020 0.000 2.449 504 S HA 0.618 4.986 4.470 -0.170 0.000 0.310 504 S C -0.281 174.337 174.600 0.030 0.000 1.096 504 S CA -0.627 57.588 58.200 0.024 0.000 1.095 504 S CB 1.384 64.593 63.200 0.015 0.000 1.007 504 S HN 0.268 nan 8.310 nan 0.000 0.474 505 S N 1.391 117.117 115.700 0.044 0.000 2.786 505 S HA 1.020 5.388 4.470 -0.170 0.000 0.307 505 S C -0.262 174.362 174.600 0.041 0.000 1.121 505 S CA -0.675 57.559 58.200 0.057 0.000 0.975 505 S CB 1.653 64.909 63.200 0.094 0.000 1.220 505 S HN 1.077 nan 8.310 nan 0.000 0.550 506 A N 0.212 123.059 122.820 0.045 0.000 2.522 506 A HA 0.597 4.815 4.320 -0.170 0.000 0.291 506 A C -2.329 175.271 177.584 0.026 0.000 1.039 506 A CA -0.780 51.270 52.037 0.023 0.000 0.643 506 A CB 0.396 19.399 19.000 0.006 0.000 1.310 506 A HN 0.591 nan 8.150 nan 0.000 0.436 507 L N 1.109 122.327 121.223 -0.008 0.000 2.305 507 L HA 0.595 4.833 4.340 -0.170 0.000 0.284 507 L C -0.752 176.061 176.870 -0.095 0.000 1.013 507 L CA -0.995 53.833 54.840 -0.020 0.000 0.819 507 L CB 1.551 43.596 42.059 -0.022 0.000 1.227 507 L HN 0.455 nan 8.230 nan 0.000 0.417 508 V N 4.275 124.176 119.914 -0.022 0.000 2.427 508 V HA 0.405 4.423 4.120 -0.170 0.000 0.286 508 V C 0.103 176.144 176.094 -0.089 0.000 1.034 508 V CA -0.583 61.695 62.300 -0.035 0.000 0.893 508 V CB 2.216 34.089 31.823 0.084 0.000 0.982 508 V HN 0.426 nan 8.190 nan 0.000 0.452 509 V N 5.584 125.322 119.914 -0.294 0.000 2.448 509 V HA 0.508 4.526 4.120 -0.170 0.000 0.295 509 V C -0.182 175.800 176.094 -0.187 0.000 1.025 509 V CA -0.556 61.475 62.300 -0.448 0.000 0.859 509 V CB 1.879 33.167 31.823 -0.891 0.000 0.988 509 V HN 0.595 nan 8.190 nan 0.000 0.431 510 V N 3.002 122.897 119.914 -0.031 0.000 2.581 510 V HA 0.387 4.405 4.120 -0.170 0.000 0.303 510 V C -0.222 175.880 176.094 0.013 0.000 1.041 510 V CA -0.646 61.676 62.300 0.038 0.000 0.907 510 V CB 2.126 34.101 31.823 0.253 0.000 0.994 510 V HN 0.912 nan 8.190 nan 0.000 0.442 511 D N 2.776 123.179 120.400 0.004 0.000 2.344 511 D HA 0.033 4.570 4.640 -0.170 0.000 0.253 511 D C 0.812 177.181 176.300 0.114 0.000 1.255 511 D CA 0.075 54.097 54.000 0.037 0.000 0.894 511 D CB 1.293 42.096 40.800 0.004 0.000 1.067 511 D HN 0.692 nan 8.370 nan 0.000 0.492 512 D N 3.411 123.911 120.400 0.167 0.000 2.218 512 D HA -0.174 4.364 4.640 -0.170 0.000 0.204 512 D C 1.657 178.163 176.300 0.345 0.000 0.976 512 D CA 1.134 55.319 54.000 0.308 0.000 0.853 512 D CB 0.211 41.242 40.800 0.384 0.000 0.939 512 D HN 0.402 nan 8.370 nan 0.000 0.481 513 K N -1.076 119.464 120.400 0.234 0.000 2.155 513 K HA -0.073 4.145 4.320 -0.170 0.000 0.203 513 K C 1.485 178.196 176.600 0.186 0.000 1.052 513 K CA 1.605 58.015 56.287 0.206 0.000 0.948 513 K CB 0.055 32.633 32.500 0.131 0.000 0.728 513 K HN 0.304 nan 8.250 nan 0.000 0.448 514 T N -2.737 111.897 114.554 0.135 0.000 2.975 514 T HA 0.202 4.449 4.350 -0.170 0.000 0.257 514 T C 0.834 175.578 174.700 0.073 0.000 1.003 514 T CA -0.137 62.017 62.100 0.091 0.000 0.932 514 T CB 0.057 68.951 68.868 0.043 0.000 1.087 514 T HN 0.254 nan 8.240 nan 0.000 0.512 515 L N -0.493 120.777 121.223 0.077 0.000 4.040 515 L HA -0.161 4.077 4.340 -0.170 0.000 0.410 515 L C -0.286 176.652 176.870 0.114 0.000 1.187 515 L CA 0.332 55.216 54.840 0.074 0.000 0.956 515 L CB -1.521 40.528 42.059 -0.018 0.000 2.022 515 L HN 0.224 nan 8.230 nan 0.000 0.897 516 K N 0.419 120.829 120.400 0.017 0.000 2.156 516 K HA 0.616 4.834 4.320 -0.170 0.000 0.254 516 K C -0.266 176.135 176.600 -0.331 0.000 0.950 516 K CA -0.766 55.439 56.287 -0.136 0.000 0.849 516 K CB 1.525 33.951 32.500 -0.123 0.000 1.100 516 K HN 0.068 nan 8.250 nan 0.000 0.434 517 L N 2.538 123.282 121.223 -0.799 0.000 2.540 517 L HA 0.022 4.260 4.340 -0.170 0.000 0.276 517 L C 0.789 177.402 176.870 -0.428 0.000 1.212 517 L CA 1.222 55.562 54.840 -0.834 0.000 0.893 517 L CB 0.348 41.645 42.059 -1.269 0.000 1.138 517 L HN 0.787 nan 8.230 nan 0.000 0.491 518 K N 3.337 123.552 120.400 -0.309 0.000 2.403 518 K HA 0.543 4.761 4.320 -0.170 0.000 0.199 518 K C -0.259 176.202 176.600 -0.232 0.000 1.199 518 K CA 0.471 56.620 56.287 -0.229 0.000 0.924 518 K CB 0.603 32.998 32.500 -0.176 0.000 1.137 518 K HN 0.780 nan 8.250 nan 0.000 0.510 519 A N 0.252 122.911 122.820 -0.269 0.000 2.597 519 A HA 0.543 4.761 4.320 -0.170 0.000 0.292 519 A C -1.791 175.637 177.584 -0.260 0.000 1.057 519 A CA -0.661 51.221 52.037 -0.259 0.000 0.674 519 A CB 1.871 20.698 19.000 -0.288 0.000 1.278 519 A HN -0.087 nan 8.150 nan 0.000 0.416 520 V N 1.099 120.891 119.914 -0.204 0.000 2.525 520 V HA 0.475 4.493 4.120 -0.170 0.000 0.299 520 V C -0.594 175.413 176.094 -0.145 0.000 1.034 520 V CA -0.600 61.604 62.300 -0.159 0.000 0.863 520 V CB 1.649 33.414 31.823 -0.097 0.000 0.999 520 V HN 0.769 nan 8.190 nan 0.000 0.423 521 V N 5.725 125.548 119.914 -0.151 0.000 2.348 521 V HA 0.456 4.474 4.120 -0.170 0.000 0.270 521 V C 0.114 176.179 176.094 -0.048 0.000 1.037 521 V CA -0.490 61.747 62.300 -0.104 0.000 0.872 521 V CB 1.001 32.756 31.823 -0.113 0.000 1.002 521 V HN 0.802 nan 8.190 nan 0.000 0.464 522 K N 3.714 124.094 120.400 -0.032 0.000 2.371 522 K HA 0.679 4.897 4.320 -0.170 0.000 0.251 522 K C -1.303 175.296 176.600 -0.001 0.000 0.934 522 K CA -0.818 55.462 56.287 -0.011 0.000 0.798 522 K CB 2.549 35.041 32.500 -0.013 0.000 1.204 522 K HN 0.663 nan 8.250 nan 0.000 0.427 523 D N 2.161 122.568 120.400 0.011 0.000 2.787 523 D HA 0.083 4.621 4.640 -0.170 0.000 0.215 523 D C -2.167 174.147 176.300 0.023 0.000 1.246 523 D CA -1.226 52.784 54.000 0.017 0.000 0.798 523 D CB 2.100 42.914 40.800 0.023 0.000 1.649 523 D HN 0.200 nan 8.370 nan 0.000 0.507 524 P HA -0.039 nan 4.420 nan 0.000 0.225 524 P C 0.908 178.228 177.300 0.033 0.000 1.148 524 P CA 0.597 63.712 63.100 0.026 0.000 0.779 524 P CB 0.494 32.208 31.700 0.023 0.000 0.780 525 R N -0.882 119.639 120.500 0.034 0.000 2.240 525 R HA 0.113 4.351 4.340 -0.170 0.000 0.203 525 R C 0.991 177.316 176.300 0.042 0.000 1.011 525 R CA -0.158 55.965 56.100 0.039 0.000 1.007 525 R CB -0.444 29.879 30.300 0.038 0.000 0.911 525 R HN 0.114 nan 8.270 nan 0.000 0.468 526 L N 2.316 123.564 121.223 0.041 0.000 2.382 526 L HA 0.192 4.430 4.340 -0.170 0.000 0.259 526 L C -0.633 176.268 176.870 0.052 0.000 1.291 526 L CA 0.476 55.342 54.840 0.044 0.000 1.176 526 L CB -0.073 42.011 42.059 0.040 0.000 1.373 526 L HN 0.018 nan 8.230 nan 0.000 0.426 527 I N 3.587 124.191 120.570 0.056 0.000 2.331 527 I HA 0.179 4.247 4.170 -0.170 0.000 0.292 527 I C 0.719 176.888 176.117 0.086 0.000 0.998 527 I CA -0.507 60.837 61.300 0.073 0.000 1.267 527 I CB 1.157 39.200 38.000 0.072 0.000 1.386 527 I HN 0.668 nan 8.210 nan 0.000 0.476 528 T N 3.813 118.453 114.554 0.144 0.000 3.549 528 T HA -0.099 4.149 4.350 -0.170 0.000 0.398 528 T C -2.181 172.557 174.700 0.063 0.000 0.766 528 T CA -0.724 61.520 62.100 0.240 0.000 2.007 528 T CB -1.977 67.060 68.868 0.283 0.000 1.727 528 T HN 0.430 nan 8.240 nan 0.000 0.693 529 P HA 0.213 nan 4.420 nan 0.000 0.271 529 P C 0.967 178.146 177.300 -0.202 0.000 1.220 529 P CA 0.139 63.208 63.100 -0.052 0.000 0.768 529 P CB 1.496 33.203 31.700 0.013 0.000 0.848 530 T N 0.853 115.225 114.554 -0.303 0.000 2.638 530 T HA 0.365 4.613 4.350 -0.170 0.000 0.169 530 T C 0.996 175.506 174.700 -0.317 0.000 0.790 530 T CA 0.055 61.883 62.100 -0.453 0.000 1.151 530 T CB -0.790 67.663 68.868 -0.690 0.000 2.581 530 T HN 0.346 nan 8.240 nan 0.000 0.391 531 G N 2.073 110.688 108.800 -0.308 0.000 2.378 531 G HA2 0.505 4.363 3.960 -0.170 0.000 0.255 531 G HA3 0.505 4.363 3.960 -0.170 0.000 0.255 531 G C -0.947 173.700 174.900 -0.423 0.000 1.270 531 G CA -0.488 44.370 45.100 -0.403 0.000 0.876 531 G HN 0.608 nan 8.290 nan 0.000 0.521 532 K N 1.114 121.097 120.400 -0.694 0.000 2.345 532 K HA 0.472 4.690 4.320 -0.170 0.000 0.255 532 K C -1.512 174.636 176.600 -0.754 0.000 0.934 532 K CA -0.462 55.573 56.287 -0.420 0.000 0.801 532 K CB 2.210 34.607 32.500 -0.172 0.000 1.137 532 K HN 0.377 nan 8.250 nan 0.000 0.424 533 F N 1.766 121.693 119.950 -0.039 0.000 2.577 533 F HA 0.212 4.637 4.527 -0.171 0.000 0.344 533 F C 0.331 175.972 175.800 -0.264 0.000 1.145 533 F CA -1.008 56.922 58.000 -0.116 0.000 0.996 533 F CB 1.187 40.134 39.000 -0.089 0.000 1.248 533 F HN 0.467 nan 8.300 nan 0.000 0.447 534 N N 2.490 120.958 118.700 -0.386 0.000 2.468 534 N HA 0.026 4.663 4.740 -0.170 0.000 0.265 534 N C 1.105 176.456 175.510 -0.266 0.000 1.199 534 N CA 0.104 52.679 53.050 -0.791 0.000 0.928 534 N CB 1.365 39.278 38.487 -0.957 0.000 1.059 534 N HN 0.456 nan 8.380 nan 0.000 0.467 535 V N 4.923 124.712 119.914 -0.208 0.000 2.231 535 V HA -0.303 3.715 4.120 -0.170 0.000 0.250 535 V C 1.818 177.932 176.094 0.033 0.000 1.058 535 V CA 1.917 64.190 62.300 -0.045 0.000 1.022 535 V CB -1.137 30.682 31.823 -0.007 0.000 0.640 535 V HN 0.761 nan 8.190 nan 0.000 0.445 536 Y N 1.691 121.985 120.300 -0.011 0.000 2.114 536 Y HA -0.237 4.210 4.550 -0.171 0.000 0.284 536 Y C 2.558 178.571 175.900 0.187 0.000 1.143 536 Y CA 2.186 60.366 58.100 0.133 0.000 1.135 536 Y CB -0.323 38.201 38.460 0.105 0.000 0.980 536 Y HN 0.311 nan 8.280 nan 0.000 0.499 537 N N -0.830 118.008 118.700 0.230 0.000 2.289 537 N HA -0.132 4.505 4.740 -0.170 0.000 0.184 537 N C 1.671 177.284 175.510 0.171 0.000 1.016 537 N CA 1.769 54.950 53.050 0.218 0.000 0.872 537 N CB -0.638 37.995 38.487 0.243 0.000 0.973 537 N HN 0.392 nan 8.380 nan 0.000 0.433 538 T N 0.632 115.253 114.554 0.112 0.000 2.770 538 T HA -0.102 4.146 4.350 -0.170 0.000 0.258 538 T C 1.831 176.552 174.700 0.034 0.000 1.039 538 T CA 0.759 62.930 62.100 0.120 0.000 1.143 538 T CB -0.137 68.782 68.868 0.085 0.000 0.866 538 T HN 0.278 nan 8.240 nan 0.000 0.428 539 Q N 0.305 120.054 119.800 -0.085 0.000 2.096 539 Q HA -0.180 4.058 4.340 -0.170 0.000 0.204 539 Q C 1.308 177.087 176.000 -0.369 0.000 0.982 539 Q CA 1.401 57.052 55.803 -0.253 0.000 0.850 539 Q CB -0.041 28.463 28.738 -0.391 0.000 0.901 539 Q HN 0.637 nan 8.270 nan 0.000 0.422 540 H N -0.073 118.900 119.070 -0.162 0.000 2.520 540 H HA 0.113 4.567 4.556 -0.171 0.000 0.284 540 H C -0.572 174.773 175.328 0.029 0.000 1.037 540 H CA 0.344 56.316 56.048 -0.128 0.000 1.168 540 H CB 0.308 29.835 29.762 -0.393 0.000 1.497 540 H HN 0.366 nan 8.280 nan 0.000 0.547 541 D N 0.752 121.243 120.400 0.151 0.000 2.697 541 D HA -0.150 4.388 4.640 -0.170 0.000 0.235 541 D C -0.555 175.677 176.300 -0.115 0.000 1.167 541 D CA 0.249 54.330 54.000 0.135 0.000 0.656 541 D CB -1.014 39.792 40.800 0.010 0.000 1.025 541 D HN 0.107 nan 8.370 nan 0.000 0.419 542 V N 1.660 121.620 119.914 0.077 0.000 2.322 542 V HA 0.463 4.481 4.120 -0.170 0.000 0.258 542 V C 0.088 176.260 176.094 0.131 0.000 1.074 542 V CA -0.011 62.305 62.300 0.027 0.000 0.909 542 V CB -0.754 31.142 31.823 0.122 0.000 1.090 542 V HN 0.361 nan 8.190 nan 0.000 0.486 543 Y N 0.000 120.401 120.300 0.168 0.000 2.660 543 Y HA 0.000 4.447 4.550 -0.171 0.000 0.201 543 Y CA 0.000 58.200 58.100 0.167 0.000 1.940 543 Y CB 0.000 38.591 38.460 0.218 0.000 1.050 543 Y HN 0.000 nan 8.280 nan 0.000 0.758