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 2oeg_1_A DATA FIRST_RESID 7 DATA SEQUENCE SLSAAAQACV KKXRDAKVNE ACIRTFIAQH VXVSKGETGS IPDSAIXPVD DATA SEQUENCE SLDALDSLTI ECDNAVLQST VVLKLNGGLG TGXGLCDAKT LLEVKDGKTF DATA SEQUENCE LDFTALQVQY LRQHCSEHLR FXLXDSFNTS ASTKSFLKAR YPWLYQVFDS DATA SEQUENCE EVELXQNQVP KILQDTLEPA AWAENPAYEW APPGHGDIYT ALYGSGKLQE DATA SEQUENCE LVEQGYRYXF VSNGDNLGAT IDKRVLAYXE KEKIDFLXEV CRRTESDKKG DATA SEQUENCE GHLARQTVYV KGKDGQPDAE KRVLLLRESA QCPKADXESF QDINKYSFFN DATA SEQUENCE TNNLWIRLPV LLETXQEHGG TLPLPVIRNE KTVDSSNSAS PKVYQLETAX DATA SEQUENCE GAAIAXFESA SAIVVPRSRF APVKTCADLL ALRSDAYVVT DDFRLVLDDR DATA SEQUENCE CHGHPPVVDL DSAHYKXXNG FEKLVQHGVP SLVECKRVTV KGLVQFGAGN DATA SEQUENCE VLTGTVTIEN TDSASAFVIP DGAKLNDTTA SP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.601 174.600 0.001 0.000 1.055 7 S CA 0.000 58.200 58.200 0.001 0.000 1.107 7 S CB 0.000 63.201 63.200 0.001 0.000 0.593 8 L N 4.378 125.601 121.223 -0.001 0.000 2.417 8 L HA 0.497 4.837 4.340 0.000 0.000 0.268 8 L C 1.316 178.185 176.870 -0.001 0.000 1.158 8 L CA 0.334 55.171 54.840 -0.005 0.000 0.819 8 L CB 0.967 43.014 42.059 -0.021 0.000 1.112 8 L HN 0.882 nan 8.230 nan 0.000 0.458 9 S N 1.480 117.185 115.700 0.008 0.000 2.589 9 S HA 0.312 4.782 4.470 0.000 0.000 0.265 9 S C 1.355 175.960 174.600 0.008 0.000 1.342 9 S CA -0.086 58.125 58.200 0.019 0.000 1.005 9 S CB 0.591 63.819 63.200 0.048 0.000 0.909 9 S HN 0.725 nan 8.310 nan 0.000 0.555 10 A N 2.000 124.829 122.820 0.015 0.000 1.892 10 A HA 0.033 4.353 4.320 0.000 0.000 0.218 10 A C 2.464 180.052 177.584 0.008 0.000 1.188 10 A CA 2.213 54.256 52.037 0.010 0.000 0.631 10 A CB -1.813 17.197 19.000 0.016 0.000 0.822 10 A HN 1.410 nan 8.150 nan 0.000 0.447 11 A N -0.206 122.632 122.820 0.031 0.000 1.865 11 A HA 0.096 4.416 4.320 0.000 0.000 0.217 11 A C 2.566 180.117 177.584 -0.054 0.000 1.191 11 A CA 2.509 54.576 52.037 0.050 0.000 0.623 11 A CB -1.202 17.887 19.000 0.148 0.000 0.826 11 A HN 1.186 nan 8.150 nan 0.000 0.444 12 A N -1.163 121.555 122.820 -0.169 0.000 1.908 12 A HA -0.245 4.075 4.320 0.000 0.000 0.218 12 A C 2.172 179.646 177.584 -0.183 0.000 1.181 12 A CA 1.932 53.699 52.037 -0.450 0.000 0.627 12 A CB -0.626 18.176 19.000 -0.330 0.000 0.818 12 A HN 0.641 nan 8.150 nan 0.000 0.445 13 Q N -0.922 118.828 119.800 -0.084 0.000 2.226 13 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 13 Q C 2.115 178.102 176.000 -0.022 0.000 0.975 13 Q CA 1.300 57.081 55.803 -0.036 0.000 0.866 13 Q CB -0.298 28.430 28.738 -0.017 0.000 0.915 13 Q HN 0.681 nan 8.270 nan 0.000 0.440 14 A N -0.747 122.058 122.820 -0.024 0.000 1.929 14 A HA -0.144 4.177 4.320 0.000 0.000 0.216 14 A C 2.194 179.770 177.584 -0.013 0.000 1.176 14 A CA 1.078 53.109 52.037 -0.009 0.000 0.628 14 A CB -0.682 18.317 19.000 -0.000 0.000 0.816 14 A HN 0.561 nan 8.150 nan 0.000 0.444 15 C N -1.356 117.931 119.300 -0.021 0.000 2.453 15 C HA -0.047 4.413 4.460 0.000 0.000 0.277 15 C C 2.706 177.698 174.990 0.003 0.000 1.262 15 C CA 0.962 59.975 59.018 -0.008 0.000 1.718 15 C CB -1.191 26.612 27.740 0.104 0.000 2.031 15 C HN 0.444 nan 8.230 nan 0.000 0.480 16 V N 1.333 121.259 119.914 0.021 0.000 2.287 16 V HA -0.277 3.843 4.120 0.000 0.000 0.248 16 V C 2.569 178.684 176.094 0.035 0.000 1.053 16 V CA 2.299 64.621 62.300 0.038 0.000 1.027 16 V CB -0.685 31.155 31.823 0.029 0.000 0.646 16 V HN 0.587 nan 8.190 nan 0.000 0.447 17 K N 0.423 120.838 120.400 0.023 0.000 2.057 17 K HA -0.186 4.134 4.320 0.000 0.000 0.207 17 K C 1.456 178.084 176.600 0.046 0.000 1.049 17 K CA 1.243 57.547 56.287 0.029 0.000 0.931 17 K CB -0.078 32.434 32.500 0.019 0.000 0.714 17 K HN 0.388 nan 8.250 nan 0.000 0.440 21 D N 2.133 122.562 120.400 0.048 0.000 2.158 21 D HA -0.084 4.556 4.640 0.000 0.000 0.197 21 D C 1.346 177.660 176.300 0.022 0.000 0.995 21 D CA 1.769 55.793 54.000 0.039 0.000 0.846 21 D CB -0.018 40.817 40.800 0.058 0.000 0.941 21 D HN 0.348 nan 8.370 nan 0.000 0.456 22 A N 0.237 123.078 122.820 0.035 0.000 2.276 22 A HA -0.011 4.309 4.320 0.000 0.000 0.212 22 A C 0.449 177.963 177.584 -0.117 0.000 1.230 22 A CA 0.063 52.062 52.037 -0.064 0.000 0.844 22 A CB -0.099 18.818 19.000 -0.138 0.000 0.860 22 A HN -0.001 nan 8.150 nan 0.000 0.486 23 K N -1.257 119.109 120.400 -0.057 0.000 3.129 23 K HA -0.129 4.191 4.320 0.000 0.000 0.273 23 K C -0.155 176.405 176.600 -0.067 0.000 1.123 23 K CA 0.733 56.986 56.287 -0.058 0.000 0.800 23 K CB -2.887 29.569 32.500 -0.073 0.000 1.238 23 K HN 0.322 nan 8.250 nan 0.000 0.492 24 V N 1.973 121.854 119.914 -0.054 0.000 2.715 24 V HA 0.020 4.140 4.120 0.000 0.000 0.299 24 V C 1.458 177.549 176.094 -0.005 0.000 1.054 24 V CA -0.532 61.741 62.300 -0.045 0.000 1.077 24 V CB 1.131 32.950 31.823 -0.007 0.000 0.972 24 V HN 0.356 nan 8.190 nan 0.000 0.484 25 N N 3.758 122.459 118.700 0.001 0.000 2.356 25 N HA -0.064 4.676 4.740 0.000 0.000 0.252 25 N C 1.075 176.616 175.510 0.053 0.000 1.241 25 N CA -0.097 52.969 53.050 0.026 0.000 0.861 25 N CB 0.901 39.408 38.487 0.034 0.000 1.075 25 N HN 0.637 nan 8.380 nan 0.000 0.461 26 E N 3.325 123.561 120.200 0.059 0.000 2.118 26 E HA -0.175 4.175 4.350 0.000 0.000 0.195 26 E C 1.571 178.230 176.600 0.099 0.000 0.992 26 E CA 1.357 57.802 56.400 0.074 0.000 0.804 26 E CB -0.474 29.268 29.700 0.070 0.000 0.741 26 E HN 0.737 nan 8.360 nan 0.000 0.458 27 A N 0.642 123.539 122.820 0.128 0.000 1.902 27 A HA -0.210 4.110 4.320 0.000 0.000 0.217 27 A C 2.587 180.243 177.584 0.120 0.000 1.181 27 A CA 1.586 53.714 52.037 0.152 0.000 0.623 27 A CB -1.079 18.078 19.000 0.261 0.000 0.818 27 A HN 0.451 nan 8.150 nan 0.000 0.443 28 C N -0.500 118.870 119.300 0.116 0.000 2.440 28 C HA -0.007 4.453 4.460 0.000 0.000 0.278 28 C C 2.533 177.615 174.990 0.153 0.000 1.295 28 C CA 0.964 60.054 59.018 0.121 0.000 1.738 28 C CB -1.385 26.411 27.740 0.093 0.000 1.987 28 C HN 0.580 nan 8.230 nan 0.000 0.492 29 I N 0.482 121.131 120.570 0.130 0.000 2.202 29 I HA -0.150 4.020 4.170 0.000 0.000 0.242 29 I C 2.934 179.156 176.117 0.175 0.000 1.091 29 I CA 1.507 62.901 61.300 0.156 0.000 1.368 29 I CB -0.618 37.446 38.000 0.106 0.000 1.058 29 I HN 0.308 nan 8.210 nan 0.000 0.410 30 R N 0.172 120.744 120.500 0.120 0.000 2.091 30 R HA -0.140 4.200 4.340 0.000 0.000 0.238 30 R C 2.337 178.691 176.300 0.089 0.000 1.136 30 R CA 2.007 58.162 56.100 0.092 0.000 0.959 30 R CB -0.636 29.705 30.300 0.068 0.000 0.856 30 R HN 0.370 nan 8.270 nan 0.000 0.437 31 T N 0.854 115.468 114.554 0.100 0.000 2.737 31 T HA -0.147 4.203 4.350 0.000 0.000 0.265 31 T C 1.398 176.164 174.700 0.110 0.000 1.038 31 T CA 1.294 63.440 62.100 0.078 0.000 1.144 31 T CB -0.324 68.591 68.868 0.078 0.000 0.866 31 T HN 0.209 nan 8.240 nan 0.000 0.434 32 F N 1.824 121.797 119.950 0.040 0.000 2.134 32 F HA -0.075 4.452 4.527 0.000 0.000 0.299 32 F C 1.923 177.764 175.800 0.067 0.000 1.097 32 F CA 0.949 58.982 58.000 0.055 0.000 1.264 32 F CB -0.311 38.733 39.000 0.073 0.000 1.001 32 F HN -0.002 nan 8.300 nan 0.000 0.479 33 I N 1.001 121.647 120.570 0.126 0.000 2.226 33 I HA -0.272 3.898 4.170 0.000 0.000 0.245 33 I C 2.758 178.842 176.117 -0.055 0.000 1.100 33 I CA 1.499 62.806 61.300 0.012 0.000 1.374 33 I CB -2.097 35.950 38.000 0.077 0.000 1.057 33 I HN 0.275 nan 8.210 nan 0.000 0.413 34 A N 0.005 122.805 122.820 -0.034 0.000 1.972 34 A HA -0.228 4.092 4.320 0.000 0.000 0.219 34 A C 2.236 179.766 177.584 -0.091 0.000 1.169 34 A CA 1.369 53.381 52.037 -0.042 0.000 0.635 34 A CB -0.515 18.471 19.000 -0.022 0.000 0.810 34 A HN 0.532 nan 8.150 nan 0.000 0.446 35 Q N -1.699 118.008 119.800 -0.155 0.000 2.083 35 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 35 Q C 2.153 178.000 176.000 -0.255 0.000 0.969 35 Q CA 1.162 56.838 55.803 -0.212 0.000 0.838 35 Q CB -0.281 28.302 28.738 -0.258 0.000 0.900 35 Q HN 0.838 nan 8.270 nan 0.000 0.436 36 H N 0.493 119.296 119.070 -0.445 0.000 2.387 36 H HA -0.035 4.521 4.556 0.000 0.000 0.299 36 H C 0.653 175.865 175.328 -0.194 0.000 1.090 36 H CA 0.738 56.563 56.048 -0.372 0.000 1.332 36 H CB 0.037 29.554 29.762 -0.409 0.000 1.386 36 H HN -0.028 nan 8.280 nan 0.000 0.516 40 S N 0.684 116.277 115.700 -0.179 0.000 2.440 40 S HA -0.181 4.289 4.470 0.000 0.000 0.238 40 S C 1.426 175.990 174.600 -0.060 0.000 1.010 40 S CA 1.870 60.013 58.200 -0.094 0.000 0.972 40 S CB -0.345 62.843 63.200 -0.020 0.000 0.774 40 S HN 0.657 nan 8.310 nan 0.000 0.501 41 K N 0.585 120.944 120.400 -0.068 0.000 2.404 41 K HA 0.272 4.592 4.320 0.000 0.000 0.194 41 K C 1.256 177.821 176.600 -0.060 0.000 1.023 41 K CA 0.417 56.673 56.287 -0.052 0.000 1.094 41 K CB 0.152 32.625 32.500 -0.046 0.000 0.841 41 K HN 0.587 nan 8.250 nan 0.000 0.523 42 G N 1.692 110.443 108.800 -0.081 0.000 2.231 42 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 42 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 42 G C -0.121 174.717 174.900 -0.104 0.000 0.996 42 G CA -0.256 44.796 45.100 -0.080 0.000 0.645 42 G HN 0.319 nan 8.290 nan 0.000 0.498 43 E N 1.982 122.111 120.200 -0.118 0.000 2.493 43 E HA 0.412 4.762 4.350 0.000 0.000 0.255 43 E C 1.654 178.149 176.600 -0.175 0.000 0.999 43 E CA 1.102 57.424 56.400 -0.130 0.000 0.934 43 E CB 0.638 30.259 29.700 -0.132 0.000 0.940 43 E HN 0.536 nan 8.360 nan 0.000 0.473 44 T N 1.273 115.735 114.554 -0.153 0.000 3.014 44 T HA 0.301 4.651 4.350 0.000 0.000 0.250 44 T C 1.415 176.015 174.700 -0.167 0.000 1.060 44 T CA 0.365 62.356 62.100 -0.181 0.000 1.040 44 T CB 0.183 68.973 68.868 -0.129 0.000 0.971 44 T HN 0.732 nan 8.240 nan 0.000 0.497 45 G N 1.558 110.278 108.800 -0.135 0.000 2.232 45 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 45 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 45 G C 0.385 175.228 174.900 -0.095 0.000 0.996 45 G CA 0.283 45.311 45.100 -0.120 0.000 0.626 45 G HN 1.327 nan 8.290 nan 0.000 0.509 46 S N 0.321 115.971 115.700 -0.084 0.000 2.560 46 S HA 0.571 5.042 4.470 0.000 0.000 0.284 46 S C 0.213 174.785 174.600 -0.047 0.000 1.327 46 S CA -0.018 58.144 58.200 -0.063 0.000 1.055 46 S CB 0.698 63.868 63.200 -0.050 0.000 0.868 46 S HN 0.706 nan 8.310 nan 0.000 0.506 47 I N 5.174 125.723 120.570 -0.034 0.000 2.437 47 I HA 0.339 4.509 4.170 0.000 0.000 0.279 47 I C -2.142 173.983 176.117 0.013 0.000 1.028 47 I CA -2.406 58.883 61.300 -0.019 0.000 1.142 47 I CB 1.943 39.923 38.000 -0.034 0.000 1.266 47 I HN 0.571 nan 8.210 nan 0.000 0.461 48 P HA 0.093 nan 4.420 nan 0.000 0.271 48 P C 0.004 177.352 177.300 0.080 0.000 1.218 48 P CA -0.008 63.121 63.100 0.048 0.000 0.780 48 P CB 1.456 33.177 31.700 0.036 0.000 0.901 49 D N 0.929 121.397 120.400 0.113 0.000 2.190 49 D HA -0.179 4.461 4.640 0.000 0.000 0.200 49 D C 1.973 178.356 176.300 0.138 0.000 0.992 49 D CA 2.084 56.183 54.000 0.165 0.000 0.854 49 D CB -0.043 40.863 40.800 0.176 0.000 0.936 49 D HN 0.412 nan 8.370 nan 0.000 0.462 50 S N -0.618 115.139 115.700 0.094 0.000 2.474 50 S HA -0.018 4.452 4.470 0.000 0.000 0.235 50 S C 1.827 176.471 174.600 0.074 0.000 0.997 50 S CA 0.729 58.975 58.200 0.076 0.000 0.949 50 S CB 0.074 63.307 63.200 0.054 0.000 0.766 50 S HN 0.238 nan 8.310 nan 0.000 0.517 51 A N 1.033 123.897 122.820 0.073 0.000 2.275 51 A HA 0.584 4.904 4.320 0.000 0.000 0.212 51 A C 0.930 178.560 177.584 0.077 0.000 1.201 51 A CA -0.078 51.996 52.037 0.062 0.000 0.843 51 A CB -0.507 18.517 19.000 0.040 0.000 0.873 51 A HN 0.828 nan 8.150 nan 0.000 0.492 55 V N 1.500 121.571 119.914 0.261 0.000 2.370 55 V HA 0.260 4.380 4.120 0.000 0.000 0.279 55 V C -0.013 176.264 176.094 0.306 0.000 1.029 55 V CA -0.062 62.383 62.300 0.242 0.000 0.870 55 V CB 1.420 33.386 31.823 0.239 0.000 0.984 55 V HN 0.612 nan 8.190 nan 0.000 0.451 56 D N 2.200 122.720 120.400 0.199 0.000 2.398 56 D HA 0.134 4.774 4.640 0.000 0.000 0.210 56 D C 0.559 176.973 176.300 0.189 0.000 1.094 56 D CA 0.533 54.651 54.000 0.196 0.000 0.839 56 D CB 1.276 42.138 40.800 0.103 0.000 0.963 56 D HN 0.480 nan 8.370 nan 0.000 0.506 57 S N 0.495 116.275 115.700 0.134 0.000 2.689 57 S HA 0.557 5.028 4.470 0.000 0.000 0.274 57 S C -1.417 173.179 174.600 -0.006 0.000 1.176 57 S CA -0.594 57.653 58.200 0.078 0.000 1.014 57 S CB 0.336 63.570 63.200 0.056 0.000 1.071 57 S HN 0.003 nan 8.310 nan 0.000 0.478 58 L N 2.912 124.105 121.223 -0.050 0.000 2.393 58 L HA 0.593 4.933 4.340 0.000 0.000 0.260 58 L C -0.589 176.242 176.870 -0.064 0.000 1.002 58 L CA -1.160 53.608 54.840 -0.121 0.000 0.818 58 L CB 2.005 43.858 42.059 -0.344 0.000 1.369 58 L HN 0.517 nan 8.230 nan 0.000 0.412 59 D N 1.090 121.460 120.400 -0.049 0.000 2.360 59 D HA 0.453 5.093 4.640 0.000 0.000 0.242 59 D C -0.212 176.015 176.300 -0.121 0.000 1.184 59 D CA 0.148 54.110 54.000 -0.063 0.000 0.930 59 D CB 1.590 42.357 40.800 -0.054 0.000 1.161 59 D HN 0.569 nan 8.370 nan 0.000 0.447 60 A N 1.500 124.246 122.820 -0.125 0.000 2.342 60 A HA 0.238 4.558 4.320 0.000 0.000 0.323 60 A C 0.953 178.431 177.584 -0.177 0.000 1.125 60 A CA -0.656 51.312 52.037 -0.114 0.000 0.785 60 A CB 1.131 20.104 19.000 -0.046 0.000 1.221 60 A HN 0.617 nan 8.150 nan 0.000 0.463 61 L N 0.853 121.973 121.223 -0.173 0.000 2.187 61 L HA -0.118 4.222 4.340 0.000 0.000 0.213 61 L C 0.991 177.779 176.870 -0.138 0.000 1.100 61 L CA 2.050 56.772 54.840 -0.197 0.000 0.765 61 L CB -0.545 41.429 42.059 -0.142 0.000 0.904 61 L HN 0.786 nan 8.230 nan 0.000 0.437 62 D N -0.406 119.939 120.400 -0.092 0.000 2.263 62 D HA -0.113 4.527 4.640 0.000 0.000 0.208 62 D C 2.130 178.388 176.300 -0.070 0.000 0.971 62 D CA 0.987 54.946 54.000 -0.068 0.000 0.867 62 D CB 0.267 41.040 40.800 -0.046 0.000 0.929 62 D HN 0.295 nan 8.370 nan 0.000 0.492 63 S N -0.312 115.337 115.700 -0.083 0.000 2.528 63 S HA 0.108 4.578 4.470 0.000 0.000 0.219 63 S C 1.050 175.604 174.600 -0.077 0.000 0.985 63 S CA -0.116 58.042 58.200 -0.069 0.000 0.914 63 S CB 0.497 63.659 63.200 -0.063 0.000 0.776 63 S HN 0.187 nan 8.310 nan 0.000 0.526 64 L N 1.542 122.698 121.223 -0.111 0.000 2.418 64 L HA 0.344 4.684 4.340 0.000 0.000 0.265 64 L C 1.453 178.278 176.870 -0.075 0.000 1.143 64 L CA -0.120 54.657 54.840 -0.105 0.000 0.809 64 L CB 0.965 42.922 42.059 -0.172 0.000 1.124 64 L HN 0.211 nan 8.230 nan 0.000 0.456 65 T N -2.753 111.768 114.554 -0.054 0.000 3.154 65 T HA 0.286 4.636 4.350 0.000 0.000 0.258 65 T C 0.485 175.163 174.700 -0.038 0.000 0.899 65 T CA -0.274 61.800 62.100 -0.044 0.000 0.908 65 T CB 0.001 68.850 68.868 -0.032 0.000 1.260 65 T HN 0.217 nan 8.240 nan 0.000 0.521 66 I N 2.803 123.354 120.570 -0.032 0.000 2.556 66 I HA 0.277 4.447 4.170 0.000 0.000 0.284 66 I C 0.189 176.283 176.117 -0.038 0.000 1.114 66 I CA -0.186 61.098 61.300 -0.027 0.000 1.418 66 I CB 0.681 38.671 38.000 -0.016 0.000 1.394 66 I HN 0.277 nan 8.210 nan 0.000 0.552 67 E N 4.880 125.060 120.200 -0.034 0.000 2.248 67 E HA 0.286 4.636 4.350 0.000 0.000 0.272 67 E C -0.370 176.208 176.600 -0.035 0.000 1.008 67 E CA -0.850 55.527 56.400 -0.040 0.000 0.856 67 E CB 1.517 31.202 29.700 -0.025 0.000 1.120 67 E HN 0.739 nan 8.360 nan 0.000 0.397 68 C N 0.654 119.925 119.300 -0.048 0.000 2.705 68 C HA 0.218 4.678 4.460 0.000 0.000 0.382 68 C C 0.440 175.423 174.990 -0.010 0.000 1.322 68 C CA -0.844 58.151 59.018 -0.039 0.000 2.290 68 C CB -0.421 27.281 27.740 -0.064 0.000 2.650 68 C HN 0.784 nan 8.230 nan 0.000 0.695 69 D N 0.449 120.851 120.400 0.002 0.000 2.377 69 D HA 0.097 4.737 4.640 0.000 0.000 0.245 69 D C 1.013 177.329 176.300 0.026 0.000 1.196 69 D CA -0.516 53.492 54.000 0.014 0.000 0.962 69 D CB 0.223 41.032 40.800 0.016 0.000 1.127 69 D HN 0.732 nan 8.370 nan 0.000 0.471 70 N N 0.184 118.901 118.700 0.028 0.000 2.094 70 N HA -0.307 4.433 4.740 0.000 0.000 0.191 70 N C 1.747 177.286 175.510 0.048 0.000 1.023 70 N CA 1.401 54.474 53.050 0.037 0.000 0.857 70 N CB -0.181 38.325 38.487 0.032 0.000 1.013 70 N HN 0.577 nan 8.380 nan 0.000 0.426 71 A N 1.087 123.932 122.820 0.043 0.000 1.859 71 A HA -0.144 4.177 4.320 0.000 0.000 0.217 71 A C 2.516 180.145 177.584 0.074 0.000 1.198 71 A CA 1.956 54.021 52.037 0.047 0.000 0.629 71 A CB -1.138 17.885 19.000 0.038 0.000 0.830 71 A HN 0.202 nan 8.150 nan 0.000 0.446 72 V N 0.270 120.235 119.914 0.085 0.000 2.282 72 V HA -0.256 3.864 4.120 0.000 0.000 0.249 72 V C 2.514 178.690 176.094 0.137 0.000 1.057 72 V CA 1.944 64.322 62.300 0.131 0.000 1.032 72 V CB -0.826 31.050 31.823 0.088 0.000 0.645 72 V HN 0.628 nan 8.190 nan 0.000 0.447 73 L N -0.019 121.260 121.223 0.093 0.000 2.046 73 L HA -0.204 4.136 4.340 0.000 0.000 0.208 73 L C 2.409 179.369 176.870 0.149 0.000 1.077 73 L CA 2.169 57.075 54.840 0.110 0.000 0.747 73 L CB -1.023 41.085 42.059 0.081 0.000 0.896 73 L HN 0.387 nan 8.230 nan 0.000 0.432 74 Q N 0.070 119.945 119.800 0.125 0.000 2.291 74 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 74 Q C 2.056 178.144 176.000 0.147 0.000 0.970 74 Q CA 1.447 57.328 55.803 0.129 0.000 0.876 74 Q CB -0.145 28.642 28.738 0.081 0.000 0.935 74 Q HN 0.693 nan 8.270 nan 0.000 0.455 75 S N -1.956 113.840 115.700 0.160 0.000 2.634 75 S HA 0.148 4.618 4.470 0.000 0.000 0.221 75 S C 0.115 174.949 174.600 0.390 0.000 0.952 75 S CA -0.381 57.929 58.200 0.183 0.000 0.930 75 S CB 0.192 63.485 63.200 0.154 0.000 0.780 75 S HN 0.024 nan 8.310 nan 0.000 0.498 76 T N 2.427 117.213 114.554 0.387 0.000 2.771 76 T HA 0.543 4.893 4.350 0.000 0.000 0.281 76 T C -0.322 174.581 174.700 0.338 0.000 0.982 76 T CA -0.470 61.865 62.100 0.393 0.000 0.978 76 T CB 1.588 70.655 68.868 0.331 0.000 0.930 76 T HN 0.104 nan 8.240 nan 0.000 0.447 77 V N 3.877 123.943 119.914 0.253 0.000 2.539 77 V HA 0.451 4.571 4.120 0.000 0.000 0.292 77 V C 0.053 176.209 176.094 0.103 0.000 1.045 77 V CA -0.719 61.632 62.300 0.085 0.000 0.945 77 V CB 1.815 33.581 31.823 -0.096 0.000 0.993 77 V HN 0.653 nan 8.190 nan 0.000 0.464 78 V N 5.761 125.738 119.914 0.106 0.000 2.417 78 V HA 0.539 4.659 4.120 0.000 0.000 0.291 78 V C -0.359 175.718 176.094 -0.029 0.000 1.024 78 V CA -0.432 61.952 62.300 0.141 0.000 0.861 78 V CB 1.541 33.566 31.823 0.337 0.000 0.985 78 V HN 0.696 nan 8.190 nan 0.000 0.436 79 L N 5.073 126.213 121.223 -0.138 0.000 2.408 79 L HA 0.676 5.016 4.340 0.000 0.000 0.268 79 L C -0.744 175.983 176.870 -0.239 0.000 0.986 79 L CA -0.529 54.147 54.840 -0.273 0.000 0.820 79 L CB 1.909 43.810 42.059 -0.262 0.000 1.303 79 L HN 0.423 nan 8.230 nan 0.000 0.411 80 K N 5.566 125.826 120.400 -0.233 0.000 2.274 80 K HA 0.481 4.801 4.320 0.000 0.000 0.262 80 K C -0.916 175.596 176.600 -0.146 0.000 0.961 80 K CA -0.553 55.665 56.287 -0.116 0.000 0.833 80 K CB 1.876 34.419 32.500 0.072 0.000 1.102 80 K HN 0.614 nan 8.250 nan 0.000 0.436 81 L N 2.591 123.729 121.223 -0.141 0.000 2.416 81 L HA 0.106 4.446 4.340 0.000 0.000 0.272 81 L C 0.865 177.685 176.870 -0.082 0.000 1.161 81 L CA 0.106 54.875 54.840 -0.117 0.000 0.845 81 L CB 0.021 42.008 42.059 -0.121 0.000 1.119 81 L HN 0.637 nan 8.230 nan 0.000 0.464 82 N N 0.775 119.436 118.700 -0.065 0.000 2.453 82 N HA 0.155 4.895 4.740 0.000 0.000 0.267 82 N C 0.360 175.849 175.510 -0.035 0.000 1.482 82 N CA 0.220 53.239 53.050 -0.051 0.000 0.841 82 N CB 0.756 39.224 38.487 -0.031 0.000 1.408 82 N HN 0.622 nan 8.380 nan 0.000 0.490 83 G N -1.218 107.568 108.800 -0.024 0.000 3.519 83 G HA2 0.374 4.334 3.960 0.000 0.000 0.269 83 G HA3 0.374 4.334 3.960 0.000 0.000 0.269 83 G C 0.530 175.430 174.900 0.000 0.000 1.028 83 G CA -0.006 45.090 45.100 -0.007 0.000 0.809 83 G HN 0.273 nan 8.290 nan 0.000 0.521 84 G N -0.236 108.560 108.800 -0.008 0.000 2.547 84 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 84 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 84 G C -0.612 174.278 174.900 -0.015 0.000 1.211 84 G CA -0.654 44.444 45.100 -0.004 0.000 0.950 84 G HN 0.196 nan 8.290 nan 0.000 0.504 85 L N -0.429 120.786 121.223 -0.012 0.000 2.344 85 L HA 0.544 4.884 4.340 0.000 0.000 0.272 85 L C 1.172 178.028 176.870 -0.023 0.000 1.035 85 L CA -0.736 54.095 54.840 -0.016 0.000 0.807 85 L CB 2.274 44.327 42.059 -0.011 0.000 1.237 85 L HN 0.653 nan 8.230 nan 0.000 0.442 86 G N -0.969 107.815 108.800 -0.026 0.000 3.959 86 G HA2 0.068 4.028 3.960 0.000 0.000 0.298 86 G HA3 0.068 4.028 3.960 0.000 0.000 0.298 86 G C 1.191 176.082 174.900 -0.015 0.000 1.211 86 G CA 0.437 45.520 45.100 -0.028 0.000 1.001 86 G HN 0.775 nan 8.290 nan 0.000 0.561 87 T N -1.053 113.492 114.554 -0.015 0.000 2.653 87 T HA -0.139 4.211 4.350 0.000 0.000 0.267 87 T C 1.838 176.532 174.700 -0.010 0.000 1.037 87 T CA 1.141 63.232 62.100 -0.015 0.000 1.159 87 T CB -0.747 68.105 68.868 -0.026 0.000 0.859 87 T HN 0.399 nan 8.240 nan 0.000 0.449 91 L N -0.274 120.960 121.223 0.017 0.000 2.421 91 L HA 0.488 4.828 4.340 0.000 0.000 0.263 91 L C 1.289 178.167 176.870 0.013 0.000 1.122 91 L CA -0.725 54.125 54.840 0.017 0.000 0.804 91 L CB 1.695 43.756 42.059 0.002 0.000 1.150 91 L HN 0.207 nan 8.230 nan 0.000 0.457 92 C N -0.653 118.657 119.300 0.016 0.000 3.724 92 C HA 0.303 4.763 4.460 0.000 0.000 0.327 92 C C 0.199 175.197 174.990 0.014 0.000 1.490 92 C CA -0.086 58.944 59.018 0.020 0.000 1.825 92 C CB -0.477 27.281 27.740 0.030 0.000 2.613 92 C HN 0.901 nan 8.230 nan 0.000 0.692 93 D N -0.125 120.276 120.400 0.003 0.000 2.781 93 D HA 0.559 5.199 4.640 0.000 0.000 0.295 93 D C -0.477 175.807 176.300 -0.026 0.000 1.143 93 D CA 0.094 54.089 54.000 -0.009 0.000 1.076 93 D CB 1.761 42.557 40.800 -0.007 0.000 1.444 93 D HN 0.237 nan 8.370 nan 0.000 0.567 94 A N 1.102 123.898 122.820 -0.040 0.000 2.566 94 A HA 0.045 4.365 4.320 0.000 0.000 0.245 94 A C 1.294 178.827 177.584 -0.085 0.000 1.056 94 A CA 0.419 52.418 52.037 -0.063 0.000 0.757 94 A CB -0.006 18.956 19.000 -0.064 0.000 0.979 94 A HN 0.542 nan 8.150 nan 0.000 0.508 95 K N 1.876 122.198 120.400 -0.130 0.000 2.147 95 K HA -0.152 4.168 4.320 0.000 0.000 0.205 95 K C 1.763 178.198 176.600 -0.276 0.000 1.049 95 K CA 1.927 58.096 56.287 -0.195 0.000 0.936 95 K CB -0.249 32.082 32.500 -0.281 0.000 0.722 95 K HN 0.899 nan 8.250 nan 0.000 0.446 96 T N -0.786 113.602 114.554 -0.277 0.000 3.025 96 T HA -0.072 4.278 4.350 0.000 0.000 0.270 96 T C 1.581 176.290 174.700 0.015 0.000 1.126 96 T CA 0.736 62.734 62.100 -0.169 0.000 1.105 96 T CB -0.182 68.621 68.868 -0.109 0.000 0.884 96 T HN 0.194 nan 8.240 nan 0.000 0.522 97 L N 0.022 121.208 121.223 -0.061 0.000 2.591 97 L HA 0.379 4.720 4.340 0.000 0.000 0.228 97 L C 0.754 177.633 176.870 0.014 0.000 1.133 97 L CA -0.136 54.627 54.840 -0.128 0.000 0.880 97 L CB -0.275 41.708 42.059 -0.127 0.000 1.033 97 L HN 0.249 nan 8.230 nan 0.000 0.450 98 L N 0.045 121.368 121.223 0.166 0.000 2.436 98 L HA 0.155 4.495 4.340 0.000 0.000 0.265 98 L C 0.611 177.592 176.870 0.185 0.000 1.168 98 L CA -0.225 54.742 54.840 0.211 0.000 0.815 98 L CB 0.637 42.881 42.059 0.307 0.000 1.109 98 L HN 0.079 nan 8.230 nan 0.000 0.462 99 E N 0.561 120.826 120.200 0.108 0.000 2.354 99 E HA 0.092 4.442 4.350 0.000 0.000 0.269 99 E C 0.142 176.715 176.600 -0.045 0.000 1.036 99 E CA -0.264 56.162 56.400 0.044 0.000 0.876 99 E CB 1.748 31.486 29.700 0.064 0.000 1.009 99 E HN 0.370 nan 8.360 nan 0.000 0.416 100 V N 2.461 122.311 119.914 -0.107 0.000 3.013 100 V HA 0.091 4.211 4.120 0.000 0.000 0.238 100 V C 0.112 176.183 176.094 -0.038 0.000 1.161 100 V CA 0.770 62.934 62.300 -0.227 0.000 1.170 100 V CB 0.408 31.955 31.823 -0.460 0.000 0.917 100 V HN 0.450 nan 8.190 nan 0.000 0.478 101 K N 0.415 120.886 120.400 0.119 0.000 2.482 101 K HA 0.361 4.681 4.320 0.000 0.000 0.257 101 K C -1.288 175.384 176.600 0.121 0.000 0.969 101 K CA -0.863 55.509 56.287 0.143 0.000 0.842 101 K CB 1.460 34.123 32.500 0.273 0.000 1.359 101 K HN 0.072 nan 8.250 nan 0.000 0.441 102 D N 0.441 120.896 120.400 0.091 0.000 2.661 102 D HA 0.052 4.692 4.640 0.000 0.000 0.244 102 D C 1.005 177.342 176.300 0.061 0.000 1.196 102 D CA 2.277 56.317 54.000 0.067 0.000 0.881 102 D CB -0.030 40.803 40.800 0.055 0.000 1.141 102 D HN 0.688 nan 8.370 nan 0.000 0.530 103 G N 3.505 112.336 108.800 0.051 0.000 2.168 103 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 103 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 103 G C 0.040 174.956 174.900 0.026 0.000 0.977 103 G CA 0.414 45.538 45.100 0.039 0.000 0.659 103 G HN 0.552 nan 8.290 nan 0.000 0.533 104 K N 0.966 121.378 120.400 0.020 0.000 2.397 104 K HA 0.601 4.921 4.320 0.000 0.000 0.253 104 K C 0.489 177.098 176.600 0.015 0.000 0.932 104 K CA 0.096 56.340 56.287 -0.072 0.000 0.795 104 K CB 1.859 34.136 32.500 -0.373 0.000 1.159 104 K HN 0.428 nan 8.250 nan 0.000 0.424 105 T N -1.823 112.734 114.554 0.006 0.000 2.897 105 T HA 0.391 4.741 4.350 0.000 0.000 0.278 105 T C 1.366 176.119 174.700 0.088 0.000 0.981 105 T CA -0.498 61.613 62.100 0.018 0.000 0.973 105 T CB 0.291 69.107 68.868 -0.087 0.000 1.092 105 T HN 0.297 nan 8.240 nan 0.000 0.543 106 F N -0.199 119.785 119.950 0.057 0.000 2.126 106 F HA 0.033 4.560 4.527 0.000 0.000 0.299 106 F C 2.210 178.039 175.800 0.047 0.000 1.096 106 F CA 0.761 58.817 58.000 0.093 0.000 1.255 106 F CB -0.710 38.297 39.000 0.012 0.000 0.997 106 F HN 0.324 nan 8.300 nan 0.000 0.479 107 L N 0.036 121.325 121.223 0.110 0.000 2.083 107 L HA -0.204 4.136 4.340 0.000 0.000 0.209 107 L C 2.010 178.881 176.870 0.002 0.000 1.083 107 L CA 1.695 56.522 54.840 -0.022 0.000 0.752 107 L CB -0.941 40.919 42.059 -0.332 0.000 0.899 107 L HN 0.052 nan 8.230 nan 0.000 0.433 108 D N -1.031 119.392 120.400 0.039 0.000 2.084 108 D HA -0.212 4.428 4.640 0.000 0.000 0.194 108 D C 2.206 178.392 176.300 -0.191 0.000 0.990 108 D CA 1.561 55.574 54.000 0.021 0.000 0.826 108 D CB -0.171 40.602 40.800 -0.044 0.000 0.971 108 D HN 0.324 nan 8.370 nan 0.000 0.453 109 F N 1.161 121.110 119.950 -0.002 0.000 2.234 109 F HA -0.134 4.393 4.527 0.000 0.000 0.299 109 F C 2.690 178.466 175.800 -0.039 0.000 1.087 109 F CA 0.884 58.881 58.000 -0.004 0.000 1.340 109 F CB -0.404 38.616 39.000 0.033 0.000 1.031 109 F HN -0.096 nan 8.300 nan 0.000 0.500 110 T N -0.100 114.523 114.554 0.115 0.000 2.674 110 T HA -0.226 4.124 4.350 0.000 0.000 0.265 110 T C 2.307 176.879 174.700 -0.214 0.000 1.039 110 T CA 1.385 63.488 62.100 0.006 0.000 1.150 110 T CB -0.679 68.217 68.868 0.047 0.000 0.864 110 T HN 0.310 nan 8.240 nan 0.000 0.427 111 A N 1.169 123.773 122.820 -0.361 0.000 1.902 111 A HA 0.008 4.328 4.320 0.000 0.000 0.217 111 A C 2.328 179.764 177.584 -0.247 0.000 1.181 111 A CA 1.221 52.946 52.037 -0.520 0.000 0.623 111 A CB -0.909 17.363 19.000 -1.214 0.000 0.818 111 A HN 0.478 nan 8.150 nan 0.000 0.443 112 L N -1.005 120.055 121.223 -0.271 0.000 2.083 112 L HA -0.260 4.080 4.340 0.000 0.000 0.209 112 L C 2.885 179.692 176.870 -0.106 0.000 1.083 112 L CA 1.534 56.178 54.840 -0.326 0.000 0.752 112 L CB -0.522 41.094 42.059 -0.739 0.000 0.899 112 L HN 0.502 nan 8.230 nan 0.000 0.433 113 Q N -0.753 119.066 119.800 0.033 0.000 2.046 113 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 113 Q C 2.355 178.442 176.000 0.145 0.000 0.975 113 Q CA 1.582 57.489 55.803 0.174 0.000 0.836 113 Q CB -0.155 28.667 28.738 0.140 0.000 0.896 113 Q HN 0.327 nan 8.270 nan 0.000 0.428 114 V N 0.978 120.882 119.914 -0.016 0.000 2.255 114 V HA -0.340 3.780 4.120 0.000 0.000 0.247 114 V C 2.346 178.495 176.094 0.091 0.000 1.051 114 V CA 2.264 64.554 62.300 -0.015 0.000 1.018 114 V CB -0.776 30.899 31.823 -0.247 0.000 0.641 114 V HN 0.442 nan 8.190 nan 0.000 0.445 115 Q N -0.863 118.998 119.800 0.101 0.000 2.077 115 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 115 Q C 2.250 178.272 176.000 0.038 0.000 0.989 115 Q CA 2.631 58.417 55.803 -0.029 0.000 0.853 115 Q CB -0.412 28.282 28.738 -0.073 0.000 0.907 115 Q HN 0.751 nan 8.270 nan 0.000 0.418 116 Y N 0.659 121.016 120.300 0.095 0.000 2.128 116 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 116 Y C 1.849 177.893 175.900 0.241 0.000 1.154 116 Y CA 1.889 60.145 58.100 0.260 0.000 1.149 116 Y CB -0.166 38.534 38.460 0.400 0.000 0.976 116 Y HN 0.139 nan 8.280 nan 0.000 0.505 117 L N -0.329 121.091 121.223 0.329 0.000 2.141 117 L HA -0.190 4.150 4.340 0.000 0.000 0.209 117 L C 2.478 179.380 176.870 0.053 0.000 1.094 117 L CA 1.260 56.228 54.840 0.214 0.000 0.763 117 L CB -0.453 41.739 42.059 0.222 0.000 0.908 117 L HN 0.189 nan 8.230 nan 0.000 0.437 118 R N -0.436 120.062 120.500 -0.005 0.000 2.189 118 R HA -0.108 4.232 4.340 0.000 0.000 0.218 118 R C 2.057 178.237 176.300 -0.200 0.000 1.074 118 R CA 0.788 56.833 56.100 -0.092 0.000 0.991 118 R CB 0.015 30.245 30.300 -0.116 0.000 0.883 118 R HN 0.502 nan 8.270 nan 0.000 0.457 119 Q N -1.459 118.175 119.800 -0.277 0.000 2.376 119 Q HA 0.004 4.344 4.340 0.000 0.000 0.206 119 Q C 1.198 176.811 176.000 -0.645 0.000 0.921 119 Q CA 0.647 56.170 55.803 -0.468 0.000 0.911 119 Q CB 0.493 28.902 28.738 -0.548 0.000 1.032 119 Q HN 0.471 nan 8.270 nan 0.000 0.510 120 H N -1.600 117.311 119.070 -0.265 0.000 2.317 120 H HA 0.116 4.672 4.556 0.000 0.000 0.291 120 H C 2.035 177.301 175.328 -0.103 0.000 0.999 120 H CA 0.593 56.508 56.048 -0.222 0.000 1.336 120 H CB -0.101 29.442 29.762 -0.364 0.000 1.485 120 H HN 0.179 nan 8.280 nan 0.000 0.597 121 C N 1.207 120.553 119.300 0.077 0.000 2.610 121 C HA 0.054 4.514 4.460 0.000 0.000 0.285 121 C C 1.235 176.247 174.990 0.036 0.000 1.267 121 C CA 0.935 59.995 59.018 0.070 0.000 1.716 121 C CB -0.419 27.385 27.740 0.106 0.000 2.117 121 C HN 0.555 nan 8.230 nan 0.000 0.481 122 S N 0.292 116.012 115.700 0.033 0.000 2.779 122 S HA 0.331 4.801 4.470 0.000 0.000 0.293 122 S C 0.125 174.700 174.600 -0.042 0.000 1.150 122 S CA -0.386 57.826 58.200 0.021 0.000 1.057 122 S CB 0.951 64.204 63.200 0.090 0.000 1.021 122 S HN 0.719 nan 8.310 nan 0.000 0.485 123 E N 1.414 121.511 120.200 -0.171 0.000 2.267 123 E HA -0.225 4.125 4.350 0.000 0.000 0.197 123 E C 0.241 176.620 176.600 -0.369 0.000 0.998 123 E CA 1.111 57.314 56.400 -0.329 0.000 0.830 123 E CB -0.406 29.006 29.700 -0.480 0.000 0.751 123 E HN 0.821 nan 8.360 nan 0.000 0.491 124 H N 0.381 119.490 119.070 0.065 0.000 2.488 124 H HA 0.195 4.751 4.556 0.000 0.000 0.294 124 H C 0.051 175.474 175.328 0.157 0.000 1.088 124 H CA -0.709 55.401 56.048 0.104 0.000 1.086 124 H CB -0.128 29.695 29.762 0.101 0.000 1.569 124 H HN 0.136 nan 8.280 nan 0.000 0.548 125 L N 2.313 123.659 121.223 0.205 0.000 2.601 125 L HA -0.025 4.315 4.340 0.000 0.000 0.277 125 L C 0.693 177.716 176.870 0.256 0.000 1.219 125 L CA 0.028 55.007 54.840 0.231 0.000 0.915 125 L CB 0.440 42.613 42.059 0.191 0.000 1.160 125 L HN 0.034 nan 8.230 nan 0.000 0.494 126 R N 5.017 125.662 120.500 0.240 0.000 2.216 126 R HA 0.353 4.693 4.340 0.000 0.000 0.332 126 R C -1.126 175.272 176.300 0.162 0.000 1.056 126 R CA -0.050 56.132 56.100 0.135 0.000 0.901 126 R CB 0.050 30.279 30.300 -0.118 0.000 1.039 126 R HN 0.584 nan 8.270 nan 0.000 0.456 132 S N -0.733 114.983 115.700 0.027 0.000 2.704 132 S HA 0.513 4.983 4.470 0.000 0.000 0.305 132 S C 0.576 175.228 174.600 0.087 0.000 1.107 132 S CA -0.664 57.574 58.200 0.063 0.000 0.993 132 S CB 1.276 64.508 63.200 0.054 0.000 1.110 132 S HN 0.390 nan 8.310 nan 0.000 0.534 133 F N 1.711 121.671 119.950 0.016 0.000 2.365 133 F HA 0.040 4.567 4.527 0.000 0.000 0.300 133 F C 2.055 177.874 175.800 0.032 0.000 1.090 133 F CA 1.307 59.319 58.000 0.021 0.000 1.408 133 F CB -0.574 38.429 39.000 0.004 0.000 1.060 133 F HN 0.761 nan 8.300 nan 0.000 0.534 134 N N -0.343 118.378 118.700 0.035 0.000 2.244 134 N HA -0.172 4.568 4.740 0.000 0.000 0.183 134 N C 1.663 177.121 175.510 -0.086 0.000 1.016 134 N CA 2.104 55.146 53.050 -0.013 0.000 0.866 134 N CB -0.321 38.194 38.487 0.047 0.000 0.980 134 N HN 0.334 nan 8.380 nan 0.000 0.430 135 T N -4.292 110.217 114.554 -0.075 0.000 3.040 135 T HA 0.198 4.548 4.350 0.000 0.000 0.250 135 T C 1.779 176.438 174.700 -0.069 0.000 1.058 135 T CA 0.391 62.453 62.100 -0.064 0.000 0.988 135 T CB -0.356 68.494 68.868 -0.030 0.000 0.993 135 T HN 0.053 nan 8.240 nan 0.000 0.519 136 S N 1.771 117.400 115.700 -0.119 0.000 2.354 136 S HA -0.054 4.417 4.470 0.000 0.000 0.219 136 S C 2.495 177.041 174.600 -0.091 0.000 1.035 136 S CA 1.618 59.785 58.200 -0.055 0.000 1.037 136 S CB -1.046 62.089 63.200 -0.109 0.000 0.956 136 S HN 0.751 nan 8.310 nan 0.000 0.428 137 A N 0.859 123.540 122.820 -0.231 0.000 1.883 137 A HA -0.083 4.237 4.320 0.000 0.000 0.217 137 A C 2.397 179.911 177.584 -0.117 0.000 1.186 137 A CA 2.392 54.321 52.037 -0.180 0.000 0.624 137 A CB -1.229 17.642 19.000 -0.215 0.000 0.822 137 A HN 0.637 nan 8.150 nan 0.000 0.444 138 S N -0.314 115.331 115.700 -0.091 0.000 2.368 138 S HA -0.143 4.327 4.470 0.000 0.000 0.225 138 S C 1.991 176.593 174.600 0.003 0.000 1.030 138 S CA 1.802 59.981 58.200 -0.036 0.000 0.999 138 S CB -0.768 62.413 63.200 -0.033 0.000 0.844 138 S HN 0.683 nan 8.310 nan 0.000 0.459 139 T N 2.091 116.642 114.554 -0.005 0.000 2.737 139 T HA -0.079 4.271 4.350 0.000 0.000 0.265 139 T C 1.829 176.517 174.700 -0.020 0.000 1.038 139 T CA 1.420 63.550 62.100 0.050 0.000 1.144 139 T CB -0.228 68.709 68.868 0.115 0.000 0.866 139 T HN 0.409 nan 8.240 nan 0.000 0.434 140 K N 1.167 121.405 120.400 -0.270 0.000 2.009 140 K HA -0.161 4.159 4.320 0.000 0.000 0.210 140 K C 2.613 179.074 176.600 -0.233 0.000 1.049 140 K CA 1.840 57.762 56.287 -0.608 0.000 0.929 140 K CB -0.248 31.790 32.500 -0.770 0.000 0.714 140 K HN 0.431 nan 8.250 nan 0.000 0.440 141 S N 0.163 115.775 115.700 -0.147 0.000 2.383 141 S HA -0.198 4.272 4.470 0.000 0.000 0.229 141 S C 1.901 176.438 174.600 -0.106 0.000 1.030 141 S CA 1.118 59.236 58.200 -0.136 0.000 1.002 141 S CB -0.737 62.412 63.200 -0.085 0.000 0.829 141 S HN 0.429 nan 8.310 nan 0.000 0.467 142 F N 2.680 122.559 119.950 -0.118 0.000 2.075 142 F HA 0.057 4.584 4.527 0.000 0.000 0.297 142 F C 2.001 177.764 175.800 -0.062 0.000 1.113 142 F CA 1.294 59.253 58.000 -0.069 0.000 1.218 142 F CB -0.426 38.566 39.000 -0.014 0.000 0.984 142 F HN 0.117 nan 8.300 nan 0.000 0.472 143 L N 0.315 121.562 121.223 0.040 0.000 2.083 143 L HA -0.251 4.090 4.340 0.000 0.000 0.209 143 L C 2.559 179.321 176.870 -0.181 0.000 1.083 143 L CA 1.834 56.672 54.840 -0.003 0.000 0.752 143 L CB -0.877 41.249 42.059 0.111 0.000 0.899 143 L HN 0.160 nan 8.230 nan 0.000 0.433 144 K N 0.504 120.724 120.400 -0.301 0.000 2.063 144 K HA -0.202 4.118 4.320 0.000 0.000 0.208 144 K C 2.064 178.378 176.600 -0.477 0.000 1.048 144 K CA 1.562 57.454 56.287 -0.659 0.000 0.928 144 K CB -0.066 31.765 32.500 -1.115 0.000 0.713 144 K HN 0.292 nan 8.250 nan 0.000 0.442 145 A N 0.551 123.115 122.820 -0.427 0.000 2.021 145 A HA 0.008 4.328 4.320 0.000 0.000 0.216 145 A C 1.843 179.154 177.584 -0.454 0.000 1.163 145 A CA 0.657 52.461 52.037 -0.388 0.000 0.676 145 A CB -0.014 18.780 19.000 -0.344 0.000 0.818 145 A HN 0.175 nan 8.150 nan 0.000 0.453 146 R N -2.254 117.880 120.500 -0.610 0.000 2.191 146 R HA 0.195 4.535 4.340 0.000 0.000 0.196 146 R C -0.516 175.183 176.300 -1.001 0.000 0.991 146 R CA 0.608 56.214 56.100 -0.823 0.000 1.075 146 R CB -0.185 29.453 30.300 -1.102 0.000 1.040 146 R HN 0.540 nan 8.270 nan 0.000 0.526 147 Y N 1.810 121.874 120.300 -0.394 0.000 2.511 147 Y HA 0.286 4.836 4.550 0.000 0.000 0.356 147 Y C -1.640 173.994 175.900 -0.444 0.000 1.002 147 Y CA -2.149 55.630 58.100 -0.535 0.000 1.127 147 Y CB 1.223 39.143 38.460 -0.900 0.000 1.137 147 Y HN -0.040 nan 8.280 nan 0.000 0.652 148 P HA -0.251 nan 4.420 nan 0.000 0.217 148 P C 1.398 178.790 177.300 0.154 0.000 1.148 148 P CA 2.016 65.147 63.100 0.052 0.000 0.834 148 P CB 0.009 31.741 31.700 0.053 0.000 0.783 149 W N 0.439 121.830 121.300 0.152 0.000 2.421 149 W HA -0.035 4.625 4.660 0.000 0.000 0.270 149 W C 1.795 178.419 176.519 0.174 0.000 1.233 149 W CA 0.536 57.966 57.345 0.141 0.000 1.226 149 W CB -1.565 27.961 29.460 0.110 0.000 1.121 149 W HN -0.169 nan 8.180 nan 0.000 0.579 150 L N -0.646 120.308 121.223 -0.449 0.000 2.202 150 L HA -0.066 4.274 4.340 0.000 0.000 0.205 150 L C 2.608 179.533 176.870 0.091 0.000 1.083 150 L CA 0.970 55.690 54.840 -0.200 0.000 0.790 150 L CB -0.969 40.875 42.059 -0.358 0.000 0.942 150 L HN 0.026 nan 8.230 nan 0.000 0.452 151 Y N 1.373 121.654 120.300 -0.032 0.000 2.128 151 Y HA -0.333 4.217 4.550 0.000 0.000 0.284 151 Y C 2.525 178.484 175.900 0.099 0.000 1.154 151 Y CA 1.768 59.883 58.100 0.024 0.000 1.149 151 Y CB -0.242 38.176 38.460 -0.071 0.000 0.976 151 Y HN 0.136 nan 8.280 nan 0.000 0.505 152 Q N -0.449 119.353 119.800 0.004 0.000 2.368 152 Q HA -0.092 4.248 4.340 0.000 0.000 0.210 152 Q C 1.389 177.364 176.000 -0.043 0.000 0.982 152 Q CA 1.821 57.594 55.803 -0.049 0.000 0.884 152 Q CB -0.058 28.744 28.738 0.105 0.000 0.933 152 Q HN 0.545 nan 8.270 nan 0.000 0.460 153 V N -3.775 116.153 119.914 0.023 0.000 3.078 153 V HA 0.205 4.325 4.120 0.000 0.000 0.344 153 V C 0.978 177.094 176.094 0.037 0.000 1.409 153 V CA -0.418 61.906 62.300 0.039 0.000 1.146 153 V CB -0.655 31.222 31.823 0.090 0.000 1.126 153 V HN 0.135 nan 8.190 nan 0.000 0.513 154 F N 2.799 122.670 119.950 -0.131 0.000 2.069 154 F HA -0.107 4.421 4.527 0.000 0.000 0.298 154 F C 1.782 177.530 175.800 -0.087 0.000 1.113 154 F CA 2.709 60.648 58.000 -0.102 0.000 1.214 154 F CB -0.106 38.805 39.000 -0.149 0.000 0.978 154 F HN 0.308 nan 8.300 nan 0.000 0.474 155 D N -0.677 119.732 120.400 0.014 0.000 2.123 155 D HA -0.139 4.501 4.640 0.000 0.000 0.200 155 D C 2.501 178.742 176.300 -0.099 0.000 0.976 155 D CA 1.658 55.624 54.000 -0.056 0.000 0.831 155 D CB -0.287 40.528 40.800 0.025 0.000 0.974 155 D HN 0.367 nan 8.370 nan 0.000 0.469 156 S N 0.418 116.080 115.700 -0.063 0.000 2.368 156 S HA -0.183 4.287 4.470 0.000 0.000 0.224 156 S C 1.663 176.222 174.600 -0.070 0.000 1.029 156 S CA 1.365 59.535 58.200 -0.050 0.000 0.988 156 S CB -0.345 62.845 63.200 -0.018 0.000 0.838 156 S HN 0.571 nan 8.310 nan 0.000 0.462 157 E N -0.549 119.600 120.200 -0.086 0.000 2.568 157 E HA 0.279 4.629 4.350 0.000 0.000 0.220 157 E C 1.361 177.863 176.600 -0.164 0.000 0.869 157 E CA 0.109 56.451 56.400 -0.097 0.000 1.268 157 E CB 0.110 29.793 29.700 -0.028 0.000 1.252 157 E HN 0.327 nan 8.360 nan 0.000 0.606 158 V N 1.373 121.152 119.914 -0.226 0.000 2.374 158 V HA -0.027 4.093 4.120 0.000 0.000 0.241 158 V C 1.173 176.977 176.094 -0.482 0.000 1.034 158 V CA 1.126 63.233 62.300 -0.322 0.000 1.037 158 V CB 0.070 31.754 31.823 -0.231 0.000 0.682 158 V HN 0.268 nan 8.190 nan 0.000 0.463 159 E N 0.709 120.496 120.200 -0.688 0.000 2.289 159 E HA 0.343 4.693 4.350 0.000 0.000 0.278 159 E C -0.834 175.556 176.600 -0.349 0.000 1.032 159 E CA -0.264 55.757 56.400 -0.632 0.000 0.854 159 E CB 1.098 30.224 29.700 -0.956 0.000 1.046 159 E HN 0.235 nan 8.360 nan 0.000 0.409 163 N N 0.382 119.097 118.700 0.025 0.000 2.405 163 N HA 0.297 5.037 4.740 0.000 0.000 0.269 163 N C -0.964 174.570 175.510 0.039 0.000 1.249 163 N CA -0.250 52.814 53.050 0.023 0.000 0.974 163 N CB 0.976 39.488 38.487 0.042 0.000 1.204 163 N HN 0.489 nan 8.380 nan 0.000 0.565 164 Q N 0.592 120.412 119.800 0.034 0.000 2.323 164 Q HA 0.487 4.827 4.340 0.000 0.000 0.271 164 Q C -1.283 174.850 176.000 0.222 0.000 1.048 164 Q CA -0.765 55.101 55.803 0.105 0.000 0.792 164 Q CB 2.339 31.073 28.738 -0.006 0.000 1.280 164 Q HN 0.469 nan 8.270 nan 0.000 0.441 165 V N -0.032 120.033 119.914 0.253 0.000 2.864 165 V HA 0.770 4.890 4.120 0.000 0.000 0.314 165 V C -2.691 173.390 176.094 -0.021 0.000 1.073 165 V CA -2.605 59.735 62.300 0.067 0.000 0.956 165 V CB 1.766 33.540 31.823 -0.081 0.000 1.023 165 V HN 0.635 nan 8.190 nan 0.000 0.435 166 P HA 0.303 nan 4.420 nan 0.000 0.281 166 P C -0.777 176.374 177.300 -0.249 0.000 1.252 166 P CA -0.267 62.443 63.100 -0.650 0.000 0.778 166 P CB 0.751 31.936 31.700 -0.859 0.000 0.895 167 K N 3.540 123.820 120.400 -0.199 0.000 2.382 167 K HA 0.305 4.625 4.320 0.000 0.000 0.275 167 K C 0.632 177.214 176.600 -0.031 0.000 1.009 167 K CA -0.218 56.036 56.287 -0.055 0.000 0.970 167 K CB 0.220 32.670 32.500 -0.084 0.000 0.934 167 K HN 0.530 nan 8.250 nan 0.000 0.479 168 I N -0.147 120.458 120.570 0.059 0.000 2.509 168 I HA 0.320 4.490 4.170 0.000 0.000 0.293 168 I C -0.421 175.690 176.117 -0.011 0.000 1.020 168 I CA -1.261 60.084 61.300 0.075 0.000 1.088 168 I CB 1.161 39.287 38.000 0.211 0.000 1.267 168 I HN 0.378 nan 8.210 nan 0.000 0.430 169 L N 5.254 126.458 121.223 -0.032 0.000 2.540 169 L HA 0.044 4.384 4.340 0.000 0.000 0.276 169 L C 1.527 178.296 176.870 -0.168 0.000 1.212 169 L CA 0.353 55.134 54.840 -0.099 0.000 0.893 169 L CB 0.253 42.282 42.059 -0.050 0.000 1.138 169 L HN 0.800 nan 8.230 nan 0.000 0.491 170 Q N 1.456 121.036 119.800 -0.367 0.000 2.181 170 Q HA -0.208 4.132 4.340 0.000 0.000 0.205 170 Q C 1.001 176.882 176.000 -0.198 0.000 0.980 170 Q CA 1.624 57.055 55.803 -0.620 0.000 0.862 170 Q CB 0.143 28.445 28.738 -0.727 0.000 0.905 170 Q HN 0.717 nan 8.270 nan 0.000 0.429 171 D N -0.355 119.978 120.400 -0.113 0.000 2.087 171 D HA -0.103 4.537 4.640 0.000 0.000 0.201 171 D C 2.045 178.349 176.300 0.006 0.000 0.980 171 D CA 2.105 56.084 54.000 -0.034 0.000 0.849 171 D CB -0.442 40.339 40.800 -0.032 0.000 1.001 171 D HN 0.328 nan 8.370 nan 0.000 0.452 172 T N -1.321 113.238 114.554 0.009 0.000 3.081 172 T HA 0.115 4.465 4.350 0.000 0.000 0.255 172 T C 1.428 176.171 174.700 0.071 0.000 1.113 172 T CA 0.023 62.145 62.100 0.036 0.000 1.082 172 T CB -0.042 68.846 68.868 0.032 0.000 0.939 172 T HN 0.262 nan 8.240 nan 0.000 0.506 173 L N -0.213 121.051 121.223 0.068 0.000 4.291 173 L HA -0.165 4.175 4.340 0.000 0.000 0.413 173 L C -0.149 176.866 176.870 0.240 0.000 1.162 173 L CA 0.309 55.218 54.840 0.116 0.000 0.961 173 L CB -2.329 39.742 42.059 0.020 0.000 2.095 173 L HN 0.493 nan 8.230 nan 0.000 0.838 174 E N 1.938 122.216 120.200 0.131 0.000 2.349 174 E HA 0.310 4.660 4.350 0.000 0.000 0.265 174 E C -1.969 174.676 176.600 0.074 0.000 1.064 174 E CA -1.833 54.629 56.400 0.103 0.000 0.886 174 E CB 0.604 30.334 29.700 0.050 0.000 1.036 174 E HN 0.037 nan 8.360 nan 0.000 0.413 175 P HA 0.016 nan 4.420 nan 0.000 0.271 175 P C -1.104 176.164 177.300 -0.054 0.000 1.216 175 P CA -0.030 63.046 63.100 -0.040 0.000 0.771 175 P CB 0.805 32.434 31.700 -0.118 0.000 0.864 176 A N 3.090 125.865 122.820 -0.076 0.000 2.340 176 A HA 0.590 4.910 4.320 0.000 0.000 0.268 176 A C 0.209 177.779 177.584 -0.024 0.000 1.100 176 A CA -0.291 51.721 52.037 -0.042 0.000 0.803 176 A CB 0.110 19.078 19.000 -0.053 0.000 1.043 176 A HN 0.623 nan 8.150 nan 0.000 0.488 177 A N 1.450 124.303 122.820 0.055 0.000 2.355 177 A HA 0.675 4.996 4.320 0.000 0.000 0.324 177 A C -0.823 176.929 177.584 0.281 0.000 1.117 177 A CA -0.413 51.688 52.037 0.107 0.000 0.785 177 A CB 0.851 19.892 19.000 0.067 0.000 1.254 177 A HN 1.172 nan 8.150 nan 0.000 0.453 178 W N 2.982 124.281 121.300 -0.002 0.000 2.451 178 W HA 0.423 5.083 4.660 0.000 0.000 0.285 178 W C 0.411 176.930 176.519 0.001 0.000 1.024 178 W CA -0.214 57.141 57.345 0.016 0.000 1.421 178 W CB 1.637 31.134 29.460 0.062 0.000 1.319 178 W HN 0.975 nan 8.180 nan 0.000 0.366 179 A N 1.865 124.528 122.820 -0.261 0.000 1.903 179 A HA -0.311 4.009 4.320 0.000 0.000 0.219 179 A C 1.813 179.149 177.584 -0.412 0.000 1.191 179 A CA 2.376 54.240 52.037 -0.287 0.000 0.638 179 A CB -0.566 18.279 19.000 -0.259 0.000 0.823 179 A HN 0.765 nan 8.150 nan 0.000 0.451 180 E N -0.969 118.766 120.200 -0.776 0.000 2.097 180 E HA -0.213 4.137 4.350 0.000 0.000 0.196 180 E C 0.024 176.389 176.600 -0.392 0.000 1.000 180 E CA 1.259 57.284 56.400 -0.625 0.000 0.804 180 E CB 0.017 29.218 29.700 -0.831 0.000 0.740 180 E HN 0.504 nan 8.360 nan 0.000 0.454 181 N N -1.193 117.290 118.700 -0.360 0.000 2.732 181 N HA 0.139 4.879 4.740 0.000 0.000 0.247 181 N C -2.549 172.977 175.510 0.028 0.000 1.305 181 N CA -1.316 51.622 53.050 -0.187 0.000 0.762 181 N CB 1.341 39.562 38.487 -0.444 0.000 1.361 181 N HN -0.171 nan 8.380 nan 0.000 0.545 182 P HA -0.052 nan 4.420 nan 0.000 0.221 182 P C 1.015 178.471 177.300 0.259 0.000 1.145 182 P CA 1.007 64.204 63.100 0.162 0.000 0.795 182 P CB 0.348 32.114 31.700 0.111 0.000 0.775 183 A N -1.616 121.317 122.820 0.188 0.000 2.070 183 A HA -0.191 4.129 4.320 0.000 0.000 0.220 183 A C 1.806 179.669 177.584 0.465 0.000 1.159 183 A CA 1.077 53.289 52.037 0.291 0.000 0.656 183 A CB -1.744 17.354 19.000 0.164 0.000 0.800 183 A HN 0.296 nan 8.150 nan 0.000 0.453 184 Y N -0.353 120.095 120.300 0.246 0.000 2.578 184 Y HA -0.045 4.505 4.550 0.000 0.000 0.297 184 Y C 1.709 177.649 175.900 0.067 0.000 1.176 184 Y CA 0.352 58.542 58.100 0.149 0.000 1.315 184 Y CB 0.062 38.589 38.460 0.112 0.000 1.031 184 Y HN 0.494 nan 8.280 nan 0.000 0.524 185 E N -0.917 119.420 120.200 0.228 0.000 2.489 185 E HA -0.069 4.281 4.350 0.000 0.000 0.193 185 E C -0.806 175.549 176.600 -0.407 0.000 1.057 185 E CA 0.222 56.557 56.400 -0.108 0.000 0.866 185 E CB 0.218 29.797 29.700 -0.202 0.000 0.916 185 E HN 0.283 nan 8.360 nan 0.000 0.500 186 W N 0.281 121.623 121.300 0.070 0.000 2.736 186 W HA 0.641 5.301 4.660 0.000 0.000 0.335 186 W C -0.443 176.093 176.519 0.029 0.000 1.059 186 W CA -0.758 56.603 57.345 0.026 0.000 1.226 186 W CB 1.394 30.864 29.460 0.016 0.000 1.416 186 W HN -0.260 nan 8.180 nan 0.000 0.505 187 A N 3.670 126.625 122.820 0.226 0.000 2.498 187 A HA 0.838 5.158 4.320 0.000 0.000 0.298 187 A C -2.694 174.967 177.584 0.128 0.000 1.075 187 A CA -1.821 50.298 52.037 0.136 0.000 0.714 187 A CB 1.394 20.433 19.000 0.066 0.000 1.299 187 A HN 0.353 nan 8.150 nan 0.000 0.407 188 P HA 0.207 nan 4.420 nan 0.000 0.269 188 P C -2.391 174.946 177.300 0.061 0.000 1.215 188 P CA -0.834 62.308 63.100 0.070 0.000 0.780 188 P CB 0.556 32.283 31.700 0.044 0.000 0.898 189 P HA 0.168 nan 4.420 nan 0.000 0.263 189 P C 0.481 177.779 177.300 -0.003 0.000 1.448 189 P CA 0.249 63.384 63.100 0.060 0.000 0.983 189 P CB -0.130 31.629 31.700 0.099 0.000 1.481 190 G N 2.049 110.818 108.800 -0.050 0.000 2.699 190 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 190 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 190 G C 0.332 175.134 174.900 -0.163 0.000 1.301 190 G CA -0.124 44.871 45.100 -0.175 0.000 0.816 190 G HN 0.401 nan 8.290 nan 0.000 0.595 191 H N -0.598 118.462 119.070 -0.016 0.000 2.521 191 H HA 0.189 4.745 4.556 0.000 0.000 0.286 191 H C 2.509 177.799 175.328 -0.064 0.000 1.034 191 H CA 1.739 57.757 56.048 -0.050 0.000 1.278 191 H CB -0.425 29.299 29.762 -0.064 0.000 1.386 191 H HN 1.000 nan 8.280 nan 0.000 0.567 192 G N 0.609 109.426 108.800 0.028 0.000 2.535 192 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 192 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 192 G C 1.225 176.180 174.900 0.091 0.000 1.122 192 G CA 0.900 46.074 45.100 0.123 0.000 0.769 192 G HN 0.548 nan 8.290 nan 0.000 0.549 193 D N 0.008 120.425 120.400 0.029 0.000 2.348 193 D HA -0.044 4.596 4.640 0.000 0.000 0.216 193 D C 2.163 178.459 176.300 -0.008 0.000 0.970 193 D CA 0.134 54.157 54.000 0.037 0.000 0.889 193 D CB -0.178 40.641 40.800 0.032 0.000 0.912 193 D HN 0.354 nan 8.370 nan 0.000 0.524 194 I N -0.502 119.996 120.570 -0.121 0.000 2.194 194 I HA -0.361 3.809 4.170 0.000 0.000 0.246 194 I C 1.359 177.378 176.117 -0.164 0.000 1.093 194 I CA 1.417 62.592 61.300 -0.209 0.000 1.355 194 I CB -0.137 37.638 38.000 -0.374 0.000 1.046 194 I HN 0.102 nan 8.210 nan 0.000 0.413 195 Y N 0.827 121.172 120.300 0.075 0.000 2.145 195 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 195 Y C 2.759 178.720 175.900 0.102 0.000 1.145 195 Y CA 1.867 60.022 58.100 0.092 0.000 1.148 195 Y CB -1.203 37.305 38.460 0.079 0.000 0.981 195 Y HN 0.149 nan 8.280 nan 0.000 0.507 196 T N 0.051 114.736 114.554 0.219 0.000 2.708 196 T HA -0.241 4.109 4.350 0.000 0.000 0.266 196 T C 2.213 177.013 174.700 0.166 0.000 1.037 196 T CA 1.419 63.620 62.100 0.169 0.000 1.146 196 T CB -0.665 68.278 68.868 0.125 0.000 0.865 196 T HN 0.476 nan 8.240 nan 0.000 0.435 197 A N 0.991 123.871 122.820 0.100 0.000 1.930 197 A HA 0.088 4.408 4.320 0.000 0.000 0.217 197 A C 2.335 179.956 177.584 0.062 0.000 1.175 197 A CA 0.996 53.071 52.037 0.063 0.000 0.627 197 A CB -0.812 18.197 19.000 0.015 0.000 0.815 197 A HN 0.452 nan 8.150 nan 0.000 0.443 198 L N -2.233 119.034 121.223 0.074 0.000 2.046 198 L HA -0.199 4.142 4.340 0.000 0.000 0.208 198 L C 2.586 179.522 176.870 0.111 0.000 1.077 198 L CA 1.900 56.780 54.840 0.067 0.000 0.747 198 L CB -0.525 41.585 42.059 0.085 0.000 0.896 198 L HN 0.619 nan 8.230 nan 0.000 0.432 199 Y N 0.369 120.704 120.300 0.059 0.000 2.153 199 Y HA -0.130 4.420 4.550 0.000 0.000 0.289 199 Y C 2.367 178.292 175.900 0.042 0.000 1.127 199 Y CA 1.661 59.797 58.100 0.061 0.000 1.131 199 Y CB -0.549 37.961 38.460 0.082 0.000 0.995 199 Y HN 0.061 nan 8.280 nan 0.000 0.505 200 G N -0.985 107.951 108.800 0.227 0.000 2.432 200 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 200 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 200 G C 1.691 176.595 174.900 0.006 0.000 1.135 200 G CA 1.186 46.360 45.100 0.123 0.000 0.767 200 G HN 0.516 nan 8.290 nan 0.000 0.550 201 S N -0.597 115.102 115.700 -0.003 0.000 2.522 201 S HA 0.327 4.797 4.470 0.000 0.000 0.227 201 S C 1.946 176.512 174.600 -0.057 0.000 0.986 201 S CA 1.035 59.218 58.200 -0.028 0.000 0.929 201 S CB -0.094 63.090 63.200 -0.027 0.000 0.769 201 S HN 1.546 nan 8.310 nan 0.000 0.529 202 G N 1.373 110.116 108.800 -0.096 0.000 2.176 202 G HA2 -0.340 3.620 3.960 0.000 0.000 0.253 202 G HA3 -0.340 3.620 3.960 0.000 0.000 0.253 202 G C 0.777 175.629 174.900 -0.080 0.000 0.979 202 G CA 0.568 45.597 45.100 -0.119 0.000 0.641 202 G HN 0.567 nan 8.290 nan 0.000 0.530 203 K N 0.243 120.607 120.400 -0.059 0.000 2.103 203 K HA 0.209 4.529 4.320 0.000 0.000 0.204 203 K C 2.332 178.917 176.600 -0.025 0.000 1.052 203 K CA 1.762 58.022 56.287 -0.045 0.000 0.945 203 K CB -0.386 32.081 32.500 -0.056 0.000 0.722 203 K HN 0.536 nan 8.250 nan 0.000 0.443 204 L N 1.465 122.683 121.223 -0.009 0.000 2.012 204 L HA -0.175 4.165 4.340 0.000 0.000 0.210 204 L C 2.379 179.265 176.870 0.026 0.000 1.073 204 L CA 2.103 56.965 54.840 0.036 0.000 0.748 204 L CB -0.924 41.198 42.059 0.106 0.000 0.891 204 L HN 0.491 nan 8.230 nan 0.000 0.431 205 Q N -0.778 119.006 119.800 -0.027 0.000 2.084 205 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 205 Q C 2.252 178.257 176.000 0.010 0.000 0.978 205 Q CA 2.009 57.800 55.803 -0.021 0.000 0.844 205 Q CB -0.232 28.461 28.738 -0.076 0.000 0.898 205 Q HN 0.699 nan 8.270 nan 0.000 0.426 206 E N -0.033 120.169 120.200 0.004 0.000 2.051 206 E HA -0.201 4.149 4.350 0.000 0.000 0.192 206 E C 2.060 178.712 176.600 0.086 0.000 0.991 206 E CA 1.175 57.592 56.400 0.027 0.000 0.799 206 E CB -0.077 29.627 29.700 0.007 0.000 0.748 206 E HN 0.431 nan 8.360 nan 0.000 0.449 207 L N 0.146 121.425 121.223 0.095 0.000 2.017 207 L HA -0.190 4.150 4.340 0.000 0.000 0.208 207 L C 2.532 179.566 176.870 0.273 0.000 1.073 207 L CA 0.781 55.750 54.840 0.215 0.000 0.745 207 L CB -0.350 41.755 42.059 0.077 0.000 0.894 207 L HN 0.095 nan 8.230 nan 0.000 0.432 208 V N -0.192 119.811 119.914 0.147 0.000 2.490 208 V HA -0.258 3.862 4.120 0.000 0.000 0.250 208 V C 2.317 178.452 176.094 0.069 0.000 1.061 208 V CA 1.707 64.071 62.300 0.106 0.000 1.064 208 V CB -0.514 31.352 31.823 0.071 0.000 0.670 208 V HN 0.471 nan 8.190 nan 0.000 0.461 209 E N -0.183 120.055 120.200 0.063 0.000 2.106 209 E HA -0.228 4.122 4.350 0.000 0.000 0.192 209 E C 2.104 178.719 176.600 0.026 0.000 0.984 209 E CA 0.987 57.408 56.400 0.035 0.000 0.806 209 E CB -0.134 29.583 29.700 0.028 0.000 0.750 209 E HN 0.663 nan 8.360 nan 0.000 0.458 210 Q N -0.602 119.235 119.800 0.061 0.000 2.482 210 Q HA 0.044 4.384 4.340 0.000 0.000 0.209 210 Q C 0.795 176.703 176.000 -0.155 0.000 0.961 210 Q CA 0.467 56.276 55.803 0.010 0.000 0.945 210 Q CB 0.665 29.490 28.738 0.146 0.000 1.012 210 Q HN 0.416 nan 8.270 nan 0.000 0.515 211 G N -0.160 108.574 108.800 -0.111 0.000 2.157 211 G HA2 -0.274 3.686 3.960 0.000 0.000 0.239 211 G HA3 -0.274 3.686 3.960 0.000 0.000 0.239 211 G C -0.408 174.353 174.900 -0.232 0.000 0.982 211 G CA -0.511 44.485 45.100 -0.174 0.000 0.650 211 G HN 0.315 nan 8.290 nan 0.000 0.527 212 Y N 0.121 120.447 120.300 0.044 0.000 2.359 212 Y HA 0.599 5.149 4.550 0.000 0.000 0.330 212 Y C 1.711 177.636 175.900 0.042 0.000 1.143 212 Y CA -0.329 57.810 58.100 0.065 0.000 1.318 212 Y CB 0.811 39.313 38.460 0.069 0.000 1.234 212 Y HN -0.022 nan 8.280 nan 0.000 0.522 213 R N 1.573 122.182 120.500 0.181 0.000 2.435 213 R HA 0.189 4.529 4.340 0.000 0.000 0.221 213 R C -0.886 175.331 176.300 -0.138 0.000 0.885 213 R CA 0.138 56.230 56.100 -0.014 0.000 1.018 213 R CB 0.360 30.611 30.300 -0.081 0.000 1.259 213 R HN 0.660 nan 8.270 nan 0.000 0.597 217 V N 4.892 124.243 119.914 -0.937 0.000 2.667 217 V HA 0.928 5.048 4.120 0.000 0.000 0.308 217 V C -0.402 175.132 176.094 -0.932 0.000 1.048 217 V CA -0.086 61.767 62.300 -0.746 0.000 0.928 217 V CB 1.936 33.514 31.823 -0.409 0.000 1.004 217 V HN 0.961 nan 8.190 nan 0.000 0.444 218 S N 2.171 117.493 115.700 -0.629 0.000 2.565 218 S HA 0.513 4.983 4.470 0.000 0.000 0.269 218 S C -1.141 173.318 174.600 -0.234 0.000 1.153 218 S CA -1.096 56.844 58.200 -0.432 0.000 0.835 218 S CB 1.550 64.503 63.200 -0.410 0.000 1.122 218 S HN 0.544 nan 8.310 nan 0.000 0.462 219 N N 0.615 119.229 118.700 -0.143 0.000 2.479 219 N HA 0.227 4.967 4.740 0.000 0.000 0.257 219 N C 1.482 176.954 175.510 -0.064 0.000 1.232 219 N CA 0.580 53.568 53.050 -0.103 0.000 0.920 219 N CB 0.481 38.938 38.487 -0.049 0.000 1.105 219 N HN 0.943 nan 8.380 nan 0.000 0.444 220 G N 0.485 109.236 108.800 -0.082 0.000 2.471 220 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 220 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 220 G C 0.812 175.643 174.900 -0.115 0.000 1.125 220 G CA 0.915 45.971 45.100 -0.073 0.000 0.775 220 G HN 0.767 nan 8.290 nan 0.000 0.548 221 D N -0.725 119.577 120.400 -0.162 0.000 2.333 221 D HA -0.009 4.631 4.640 0.000 0.000 0.208 221 D C 0.974 177.318 176.300 0.075 0.000 0.984 221 D CA -0.208 53.666 54.000 -0.210 0.000 0.873 221 D CB -0.070 40.587 40.800 -0.237 0.000 0.935 221 D HN 0.141 nan 8.370 nan 0.000 0.521 222 N N 0.706 119.445 118.700 0.065 0.000 2.469 222 N HA 0.146 4.886 4.740 0.000 0.000 0.239 222 N C -0.150 175.431 175.510 0.117 0.000 1.053 222 N CA -0.295 52.807 53.050 0.087 0.000 0.937 222 N CB 0.750 39.325 38.487 0.146 0.000 1.163 222 N HN 0.152 nan 8.380 nan 0.000 0.509 223 L N 1.913 123.191 121.223 0.092 0.000 2.629 223 L HA 0.320 4.660 4.340 0.000 0.000 0.230 223 L C 1.767 178.673 176.870 0.060 0.000 1.151 223 L CA -0.062 54.824 54.840 0.076 0.000 0.924 223 L CB 0.322 42.376 42.059 -0.008 0.000 1.137 223 L HN 0.595 nan 8.230 nan 0.000 0.457 224 G N -0.251 108.604 108.800 0.092 0.000 2.939 224 G HA2 0.274 4.234 3.960 0.000 0.000 0.210 224 G HA3 0.274 4.234 3.960 0.000 0.000 0.210 224 G C 0.589 175.584 174.900 0.159 0.000 1.160 224 G CA 0.318 45.486 45.100 0.113 0.000 0.770 224 G HN 0.300 nan 8.290 nan 0.000 0.543 225 A N 1.098 124.038 122.820 0.201 0.000 2.249 225 A HA 0.710 5.030 4.320 0.000 0.000 0.314 225 A C 0.306 178.093 177.584 0.339 0.000 1.290 225 A CA 0.007 52.220 52.037 0.293 0.000 0.893 225 A CB 0.455 19.657 19.000 0.337 0.000 1.165 225 A HN 0.447 nan 8.150 nan 0.000 0.530 226 T N -0.337 114.358 114.554 0.236 0.000 2.812 226 T HA 0.654 5.004 4.350 0.000 0.000 0.294 226 T C -0.159 174.388 174.700 -0.255 0.000 1.159 226 T CA -0.719 61.466 62.100 0.141 0.000 1.008 226 T CB 0.462 69.392 68.868 0.103 0.000 1.289 226 T HN 0.396 nan 8.240 nan 0.000 0.514 227 I N 1.871 122.271 120.570 -0.284 0.000 2.618 227 I HA 0.178 4.348 4.170 0.000 0.000 0.284 227 I C -0.040 176.056 176.117 -0.035 0.000 1.146 227 I CA 0.332 61.449 61.300 -0.305 0.000 1.425 227 I CB 0.337 38.306 38.000 -0.052 0.000 1.383 227 I HN 0.644 nan 8.210 nan 0.000 0.562 228 D N 6.790 127.243 120.400 0.088 0.000 2.471 228 D HA 0.159 4.799 4.640 0.000 0.000 0.245 228 D C 0.596 176.857 176.300 -0.065 0.000 1.116 228 D CA -0.531 53.471 54.000 0.003 0.000 0.853 228 D CB 1.285 42.071 40.800 -0.024 0.000 1.123 228 D HN 0.394 nan 8.370 nan 0.000 0.540 229 K N 2.100 122.471 120.400 -0.047 0.000 2.360 229 K HA -0.097 4.223 4.320 0.000 0.000 0.201 229 K C 1.619 178.134 176.600 -0.142 0.000 1.046 229 K CA 0.771 57.010 56.287 -0.079 0.000 0.940 229 K CB 0.453 32.936 32.500 -0.030 0.000 0.748 229 K HN 0.313 nan 8.250 nan 0.000 0.465 230 R N 0.351 120.762 120.500 -0.149 0.000 2.090 230 R HA -0.043 4.297 4.340 0.000 0.000 0.228 230 R C 2.250 178.408 176.300 -0.237 0.000 1.110 230 R CA 0.779 56.785 56.100 -0.157 0.000 0.973 230 R CB -0.274 29.944 30.300 -0.136 0.000 0.869 230 R HN -0.025 nan 8.270 nan 0.000 0.440 231 V N 1.647 121.325 119.914 -0.395 0.000 2.343 231 V HA -0.238 3.882 4.120 0.000 0.000 0.247 231 V C 2.276 177.994 176.094 -0.627 0.000 1.051 231 V CA 1.666 63.591 62.300 -0.626 0.000 1.036 231 V CB -0.428 30.663 31.823 -1.220 0.000 0.654 231 V HN 0.269 nan 8.190 nan 0.000 0.451 232 L N 0.057 120.889 121.223 -0.653 0.000 2.046 232 L HA -0.156 4.184 4.340 0.000 0.000 0.208 232 L C 2.733 179.407 176.870 -0.327 0.000 1.077 232 L CA 1.618 56.111 54.840 -0.578 0.000 0.747 232 L CB -0.788 41.009 42.059 -0.437 0.000 0.896 232 L HN 0.355 nan 8.230 nan 0.000 0.432 233 A N -0.849 121.853 122.820 -0.196 0.000 1.902 233 A HA -0.211 4.109 4.320 0.000 0.000 0.217 233 A C 1.322 178.875 177.584 -0.051 0.000 1.181 233 A CA 0.764 52.744 52.037 -0.094 0.000 0.623 233 A CB -0.684 18.280 19.000 -0.061 0.000 0.818 233 A HN 0.342 nan 8.150 nan 0.000 0.443 237 K N 1.377 121.729 120.400 -0.081 0.000 2.007 237 K HA -0.046 4.274 4.320 0.000 0.000 0.206 237 K C 1.291 177.807 176.600 -0.141 0.000 1.047 237 K CA 1.313 57.544 56.287 -0.094 0.000 0.937 237 K CB 0.177 32.625 32.500 -0.086 0.000 0.718 237 K HN -0.145 nan 8.250 nan 0.000 0.438 238 E N 1.210 121.252 120.200 -0.265 0.000 2.511 238 E HA -0.040 4.310 4.350 0.000 0.000 0.196 238 E C -0.384 176.104 176.600 -0.187 0.000 1.066 238 E CA 0.332 56.553 56.400 -0.298 0.000 0.871 238 E CB 0.055 29.392 29.700 -0.606 0.000 0.863 238 E HN 0.277 nan 8.360 nan 0.000 0.520 239 K N 0.528 120.852 120.400 -0.127 0.000 3.257 239 K HA -0.187 4.133 4.320 0.000 0.000 0.270 239 K C -0.386 176.183 176.600 -0.051 0.000 0.984 239 K CA 0.289 56.540 56.287 -0.059 0.000 0.739 239 K CB -1.661 30.813 32.500 -0.042 0.000 1.351 239 K HN 0.195 nan 8.250 nan 0.000 0.463 240 I N 0.597 121.131 120.570 -0.059 0.000 2.353 240 I HA 0.076 4.246 4.170 0.000 0.000 0.293 240 I C 1.139 177.272 176.117 0.028 0.000 0.992 240 I CA -0.470 60.818 61.300 -0.021 0.000 1.268 240 I CB 1.301 39.270 38.000 -0.052 0.000 1.387 240 I HN 0.135 nan 8.210 nan 0.000 0.478 241 D N 4.836 125.239 120.400 0.005 0.000 2.346 241 D HA 0.078 4.718 4.640 0.000 0.000 0.206 241 D C -0.329 175.911 176.300 -0.100 0.000 1.001 241 D CA 1.012 54.957 54.000 -0.092 0.000 0.871 241 D CB 0.686 41.361 40.800 -0.208 0.000 0.943 241 D HN 0.303 nan 8.370 nan 0.000 0.518 242 F N 0.829 120.692 119.950 -0.146 0.000 2.588 242 F HA 0.424 4.951 4.527 0.000 0.000 0.314 242 F C -1.615 174.241 175.800 0.094 0.000 1.134 242 F CA -0.993 56.976 58.000 -0.053 0.000 0.961 242 F CB 1.564 40.504 39.000 -0.100 0.000 1.239 242 F HN -0.295 nan 8.300 nan 0.000 0.448 246 V N -1.076 118.850 119.914 0.019 0.000 2.715 246 V HA 0.801 4.921 4.120 0.000 0.000 0.310 246 V C -0.203 175.967 176.094 0.127 0.000 1.054 246 V CA -0.569 61.761 62.300 0.049 0.000 0.928 246 V CB 1.722 33.592 31.823 0.080 0.000 1.007 246 V HN 0.795 nan 8.190 nan 0.000 0.437 247 C N 3.101 122.500 119.300 0.164 0.000 2.529 247 C HA 0.674 5.134 4.460 0.000 0.000 0.329 247 C C 0.298 175.452 174.990 0.274 0.000 1.194 247 C CA -0.639 58.505 59.018 0.209 0.000 1.779 247 C CB 1.579 29.426 27.740 0.179 0.000 2.322 247 C HN 0.955 nan 8.230 nan 0.000 0.500 248 R N 2.104 122.726 120.500 0.202 0.000 2.458 248 R HA 0.100 4.440 4.340 0.000 0.000 0.303 248 R C 0.318 176.658 176.300 0.066 0.000 1.013 248 R CA 0.242 56.380 56.100 0.063 0.000 1.026 248 R CB -0.101 30.220 30.300 0.035 0.000 0.948 248 R HN 0.692 nan 8.270 nan 0.000 0.417 249 R N 1.764 122.271 120.500 0.011 0.000 2.489 249 R HA 0.017 4.357 4.340 0.000 0.000 0.287 249 R C 0.087 176.358 176.300 -0.048 0.000 1.053 249 R CA 0.384 56.476 56.100 -0.014 0.000 1.036 249 R CB 0.458 30.739 30.300 -0.031 0.000 0.966 249 R HN 0.740 nan 8.270 nan 0.000 0.432 250 T N -0.815 113.700 114.554 -0.065 0.000 2.919 250 T HA 0.147 4.497 4.350 0.000 0.000 0.282 250 T C 0.988 175.630 174.700 -0.097 0.000 1.020 250 T CA -0.875 61.198 62.100 -0.046 0.000 0.994 250 T CB 1.448 70.327 68.868 0.018 0.000 1.180 250 T HN 0.687 nan 8.240 nan 0.000 0.566 251 E N 0.044 120.198 120.200 -0.076 0.000 2.153 251 E HA -0.112 4.238 4.350 0.000 0.000 0.194 251 E C 1.841 178.401 176.600 -0.068 0.000 0.988 251 E CA 1.073 57.431 56.400 -0.070 0.000 0.811 251 E CB -0.206 29.458 29.700 -0.060 0.000 0.746 251 E HN 0.654 nan 8.360 nan 0.000 0.466 252 S N 0.976 116.637 115.700 -0.064 0.000 2.515 252 S HA -0.047 4.423 4.470 0.000 0.000 0.231 252 S C -0.041 174.496 174.600 -0.106 0.000 0.987 252 S CA 0.365 58.533 58.200 -0.054 0.000 0.936 252 S CB 0.076 63.262 63.200 -0.023 0.000 0.766 252 S HN 0.214 nan 8.310 nan 0.000 0.528 253 D N 1.904 122.157 120.400 -0.245 0.000 2.494 253 D HA 0.220 4.860 4.640 0.000 0.000 0.217 253 D C 0.558 176.623 176.300 -0.391 0.000 1.153 253 D CA 0.056 53.700 54.000 -0.592 0.000 0.954 253 D CB 0.838 40.834 40.800 -1.340 0.000 1.034 253 D HN 0.337 nan 8.370 nan 0.000 0.518 254 K N 0.490 120.868 120.400 -0.036 0.000 2.436 254 K HA 0.117 4.437 4.320 0.000 0.000 0.198 254 K C 0.501 177.334 176.600 0.389 0.000 1.174 254 K CA 0.034 56.434 56.287 0.187 0.000 0.951 254 K CB 1.291 33.868 32.500 0.128 0.000 1.040 254 K HN -0.059 nan 8.250 nan 0.000 0.536 255 K N 1.266 121.888 120.400 0.370 0.000 2.367 255 K HA 0.410 4.730 4.320 0.000 0.000 0.263 255 K C -0.323 176.605 176.600 0.548 0.000 1.000 255 K CA -0.361 56.152 56.287 0.376 0.000 0.891 255 K CB 1.799 34.430 32.500 0.218 0.000 1.117 255 K HN 0.267 nan 8.250 nan 0.000 0.443 256 G N 1.424 110.534 108.800 0.518 0.000 2.403 256 G HA2 0.311 4.271 3.960 0.000 0.000 0.223 256 G HA3 0.311 4.271 3.960 0.000 0.000 0.223 256 G C -1.180 173.811 174.900 0.152 0.000 1.287 256 G CA -0.369 44.903 45.100 0.286 0.000 0.982 256 G HN 0.666 nan 8.290 nan 0.000 0.471 257 G N -1.140 107.458 108.800 -0.336 0.000 2.642 257 G HA2 0.809 4.769 3.960 0.000 0.000 0.293 257 G HA3 0.809 4.769 3.960 0.000 0.000 0.293 257 G C -1.062 173.583 174.900 -0.426 0.000 1.341 257 G CA 0.273 45.273 45.100 -0.168 0.000 0.916 257 G HN 1.643 nan 8.290 nan 0.000 0.474 258 H N -1.013 117.965 119.070 -0.153 0.000 2.771 258 H HA 0.781 5.337 4.556 0.000 0.000 0.367 258 H C -0.804 174.498 175.328 -0.043 0.000 1.172 258 H CA -1.122 54.858 56.048 -0.113 0.000 1.186 258 H CB 1.657 31.374 29.762 -0.076 0.000 1.790 258 H HN 0.530 nan 8.280 nan 0.000 0.556 259 L N 1.093 122.452 121.223 0.227 0.000 2.456 259 L HA 0.725 5.065 4.340 0.000 0.000 0.257 259 L C -0.250 176.807 176.870 0.312 0.000 1.162 259 L CA 0.473 55.423 54.840 0.183 0.000 0.808 259 L CB 0.589 42.765 42.059 0.196 0.000 1.136 259 L HN 1.125 nan 8.230 nan 0.000 0.466 260 A N 2.956 125.888 122.820 0.187 0.000 2.540 260 A HA 0.819 5.139 4.320 0.000 0.000 0.291 260 A C -1.445 176.222 177.584 0.137 0.000 1.083 260 A CA -0.590 51.582 52.037 0.225 0.000 0.650 260 A CB 1.205 20.312 19.000 0.178 0.000 1.292 260 A HN 0.834 nan 8.150 nan 0.000 0.435 261 R N -0.112 120.473 120.500 0.141 0.000 2.836 261 R HA 0.853 5.193 4.340 0.000 0.000 0.269 261 R C -1.016 175.328 176.300 0.074 0.000 1.010 261 R CA -0.819 55.332 56.100 0.086 0.000 0.930 261 R CB 1.417 31.764 30.300 0.078 0.000 1.218 261 R HN 0.709 nan 8.270 nan 0.000 0.473 262 Q N -0.009 119.815 119.800 0.040 0.000 2.544 262 Q HA 0.426 4.766 4.340 0.000 0.000 0.291 262 Q C -1.228 174.773 176.000 0.000 0.000 1.068 262 Q CA -1.200 54.623 55.803 0.034 0.000 0.785 262 Q CB 3.213 31.967 28.738 0.027 0.000 1.481 262 Q HN 0.639 nan 8.270 nan 0.000 0.430 263 T N 0.886 115.434 114.554 -0.011 0.000 2.792 263 T HA 0.505 4.855 4.350 0.000 0.000 0.280 263 T C -0.823 173.792 174.700 -0.141 0.000 0.990 263 T CA -0.441 61.592 62.100 -0.111 0.000 0.960 263 T CB 1.166 69.940 68.868 -0.156 0.000 0.939 263 T HN 0.221 nan 8.240 nan 0.000 0.439 264 V N 3.728 123.518 119.914 -0.206 0.000 2.581 264 V HA 0.438 4.559 4.120 0.000 0.000 0.303 264 V C -1.174 174.749 176.094 -0.285 0.000 1.041 264 V CA -0.932 61.296 62.300 -0.121 0.000 0.907 264 V CB 1.361 33.155 31.823 -0.047 0.000 0.994 264 V HN 0.806 nan 8.190 nan 0.000 0.442 265 Y N 3.247 123.549 120.300 0.005 0.000 2.385 265 Y HA 0.475 5.025 4.550 0.000 0.000 0.341 265 Y C 0.326 176.228 175.900 0.003 0.000 0.965 265 Y CA -0.865 57.237 58.100 0.005 0.000 1.180 265 Y CB 1.528 39.990 38.460 0.004 0.000 1.139 265 Y HN 0.441 nan 8.280 nan 0.000 0.502 266 V N 1.614 121.576 119.914 0.080 0.000 2.240 266 V HA 0.367 4.487 4.120 0.000 0.000 0.265 266 V C 0.168 176.300 176.094 0.064 0.000 1.073 266 V CA -1.237 61.097 62.300 0.056 0.000 0.857 266 V CB 0.586 32.420 31.823 0.018 0.000 1.114 266 V HN 0.495 nan 8.190 nan 0.000 0.469 267 K N 3.963 124.409 120.400 0.076 0.000 2.199 267 K HA 0.277 4.597 4.320 0.000 0.000 0.226 267 K C 0.692 177.314 176.600 0.037 0.000 1.237 267 K CA 0.298 56.621 56.287 0.060 0.000 1.170 267 K CB 0.344 32.875 32.500 0.053 0.000 1.418 267 K HN 0.914 nan 8.250 nan 0.000 0.255 268 G N 1.774 110.592 108.800 0.031 0.000 2.356 268 G HA2 0.370 4.330 3.960 0.000 0.000 0.298 268 G HA3 0.370 4.330 3.960 0.000 0.000 0.298 268 G C -0.654 174.257 174.900 0.018 0.000 1.145 268 G CA -0.183 44.929 45.100 0.021 0.000 0.850 268 G HN 0.482 nan 8.290 nan 0.000 0.487 269 K N 0.290 120.698 120.400 0.014 0.000 7.498 269 K HA -0.152 4.168 4.320 0.000 0.000 0.963 269 K C -1.437 175.170 176.600 0.011 0.000 2.561 269 K CA 0.511 56.805 56.287 0.012 0.000 1.356 269 K CB -0.353 32.154 32.500 0.011 0.000 2.234 269 K HN 0.808 nan 8.250 nan 0.000 0.317 270 D N 0.192 120.597 120.400 0.009 0.000 2.303 270 D HA 0.562 5.202 4.640 0.000 0.000 0.236 270 D C 0.967 177.272 176.300 0.008 0.000 1.068 270 D CA 0.226 54.231 54.000 0.008 0.000 0.830 270 D CB 1.610 42.414 40.800 0.006 0.000 1.109 270 D HN 0.860 nan 8.370 nan 0.000 0.496 271 G N 1.854 110.659 108.800 0.009 0.000 2.956 271 G HA2 -0.279 3.681 3.960 0.000 0.000 0.210 271 G HA3 -0.279 3.681 3.960 0.000 0.000 0.210 271 G C 0.193 175.099 174.900 0.011 0.000 1.316 271 G CA -0.508 44.597 45.100 0.009 0.000 0.819 271 G HN 0.542 nan 8.290 nan 0.000 0.544 272 Q N 2.516 122.324 119.800 0.012 0.000 2.361 272 Q HA 0.383 4.723 4.340 0.000 0.000 0.276 272 Q C -1.592 174.420 176.000 0.020 0.000 1.022 272 Q CA -0.334 55.478 55.803 0.015 0.000 0.898 272 Q CB 1.383 30.130 28.738 0.015 0.000 1.246 272 Q HN 0.531 nan 8.270 nan 0.000 0.410 273 P HA 0.179 nan 4.420 nan 0.000 0.321 273 P C -0.925 176.403 177.300 0.047 0.000 1.304 273 P CA -0.582 62.537 63.100 0.032 0.000 0.759 273 P CB 0.534 32.253 31.700 0.031 0.000 1.385 274 D N -0.260 120.180 120.400 0.066 0.000 2.536 274 D HA 0.227 4.867 4.640 0.000 0.000 0.260 274 D C 0.115 176.477 176.300 0.104 0.000 1.270 274 D CA 0.918 54.987 54.000 0.115 0.000 0.934 274 D CB -0.655 40.241 40.800 0.161 0.000 1.129 274 D HN 0.339 nan 8.370 nan 0.000 0.533 275 A N 3.861 126.727 122.820 0.076 0.000 2.269 275 A HA 0.252 4.572 4.320 0.000 0.000 0.302 275 A C 0.377 177.947 177.584 -0.024 0.000 1.266 275 A CA -0.647 51.406 52.037 0.027 0.000 0.894 275 A CB 0.450 19.459 19.000 0.014 0.000 1.147 275 A HN 0.478 nan 8.150 nan 0.000 0.537 276 E N 1.639 121.791 120.200 -0.080 0.000 2.313 276 E HA 0.305 4.655 4.350 0.000 0.000 0.276 276 E C -0.417 176.078 176.600 -0.175 0.000 1.031 276 E CA -0.227 56.028 56.400 -0.242 0.000 0.857 276 E CB 1.246 30.811 29.700 -0.225 0.000 1.040 276 E HN 0.545 nan 8.360 nan 0.000 0.408 277 K N 3.139 123.407 120.400 -0.220 0.000 2.545 277 K HA 0.160 4.480 4.320 0.000 0.000 0.252 277 K C -0.818 175.712 176.600 -0.118 0.000 0.948 277 K CA -0.711 55.502 56.287 -0.124 0.000 0.827 277 K CB 1.259 33.708 32.500 -0.086 0.000 1.128 277 K HN 0.361 nan 8.250 nan 0.000 0.429 278 R N 3.934 124.390 120.500 -0.073 0.000 2.347 278 R HA 0.175 4.515 4.340 0.000 0.000 0.304 278 R C -0.677 175.608 176.300 -0.025 0.000 1.072 278 R CA -0.166 55.907 56.100 -0.045 0.000 0.980 278 R CB 0.520 30.808 30.300 -0.020 0.000 0.986 278 R HN 0.434 nan 8.270 nan 0.000 0.448 279 V N 3.352 123.254 119.914 -0.020 0.000 2.555 279 V HA 0.545 4.665 4.120 0.000 0.000 0.302 279 V C -0.197 175.899 176.094 0.003 0.000 1.038 279 V CA -1.049 61.244 62.300 -0.012 0.000 0.887 279 V CB 1.722 33.531 31.823 -0.023 0.000 0.991 279 V HN 0.629 nan 8.190 nan 0.000 0.434 280 L N 4.937 126.165 121.223 0.009 0.000 2.358 280 L HA 0.862 5.202 4.340 0.000 0.000 0.268 280 L C -0.242 176.627 176.870 -0.002 0.000 1.032 280 L CA -0.785 54.068 54.840 0.022 0.000 0.805 280 L CB 1.679 43.764 42.059 0.043 0.000 1.253 280 L HN 0.866 nan 8.230 nan 0.000 0.452 281 L N -0.436 120.788 121.223 0.001 0.000 2.671 281 L HA 0.613 4.953 4.340 0.000 0.000 0.259 281 L C -1.714 175.129 176.870 -0.045 0.000 1.021 281 L CA -0.822 53.998 54.840 -0.034 0.000 0.871 281 L CB 2.123 44.156 42.059 -0.045 0.000 1.472 281 L HN 0.462 nan 8.230 nan 0.000 0.410 282 L N 1.710 122.889 121.223 -0.072 0.000 2.325 282 L HA 0.651 4.991 4.340 0.000 0.000 0.278 282 L C -0.836 175.931 176.870 -0.172 0.000 1.023 282 L CA -0.604 54.170 54.840 -0.110 0.000 0.811 282 L CB 1.776 43.803 42.059 -0.054 0.000 1.249 282 L HN 0.871 nan 8.230 nan 0.000 0.431 283 R N 3.803 124.119 120.500 -0.306 0.000 2.468 283 R HA 0.271 4.611 4.340 0.000 0.000 0.302 283 R C -0.866 175.351 176.300 -0.137 0.000 1.041 283 R CA -0.615 55.321 56.100 -0.273 0.000 0.899 283 R CB 1.126 31.189 30.300 -0.394 0.000 1.167 283 R HN 0.585 nan 8.270 nan 0.000 0.483 284 E N 1.093 121.251 120.200 -0.070 0.000 2.392 284 E HA -0.036 4.314 4.350 0.000 0.000 0.256 284 E C 0.688 177.196 176.600 -0.153 0.000 1.145 284 E CA 0.073 56.457 56.400 -0.026 0.000 0.929 284 E CB 1.622 31.289 29.700 -0.054 0.000 0.998 284 E HN 0.626 nan 8.360 nan 0.000 0.442 285 S N 1.706 117.209 115.700 -0.328 0.000 2.365 285 S HA -0.237 4.233 4.470 0.000 0.000 0.225 285 S C 1.742 176.037 174.600 -0.509 0.000 1.039 285 S CA 1.726 59.351 58.200 -0.958 0.000 1.033 285 S CB -0.095 62.758 63.200 -0.577 0.000 0.887 285 S HN 0.562 nan 8.310 nan 0.000 0.447 286 A N 0.116 122.779 122.820 -0.261 0.000 2.178 286 A HA -0.033 4.287 4.320 0.000 0.000 0.218 286 A C 1.999 179.492 177.584 -0.152 0.000 1.157 286 A CA 1.324 53.258 52.037 -0.172 0.000 0.689 286 A CB -0.474 18.457 19.000 -0.114 0.000 0.787 286 A HN 0.745 nan 8.150 nan 0.000 0.465 287 Q N -1.790 117.915 119.800 -0.160 0.000 2.360 287 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 287 Q C 0.299 176.244 176.000 -0.092 0.000 0.915 287 Q CA -0.250 55.485 55.803 -0.114 0.000 0.943 287 Q CB 0.202 28.880 28.738 -0.099 0.000 1.064 287 Q HN 0.612 nan 8.270 nan 0.000 0.511 288 C N 3.346 122.570 119.300 -0.126 0.000 2.415 288 C HA 0.354 4.815 4.460 0.000 0.000 0.369 288 C C -2.133 172.830 174.990 -0.045 0.000 1.279 288 C CA -2.354 56.634 59.018 -0.050 0.000 1.886 288 C CB 0.077 27.789 27.740 -0.047 0.000 2.468 288 C HN 0.237 nan 8.230 nan 0.000 0.553 289 P HA 0.012 nan 4.420 nan 0.000 0.258 289 P C 0.414 177.710 177.300 -0.006 0.000 1.172 289 P CA 0.476 63.570 63.100 -0.009 0.000 0.762 289 P CB 0.375 32.080 31.700 0.010 0.000 0.764 290 K N 3.288 123.676 120.400 -0.020 0.000 2.144 290 K HA -0.225 4.095 4.320 0.000 0.000 0.209 290 K C 1.497 178.100 176.600 0.005 0.000 1.047 290 K CA 2.099 58.376 56.287 -0.016 0.000 0.927 290 K CB -0.999 31.492 32.500 -0.016 0.000 0.716 290 K HN 0.346 nan 8.250 nan 0.000 0.454 291 A N 0.782 123.610 122.820 0.013 0.000 2.302 291 A HA 0.083 4.403 4.320 0.000 0.000 0.219 291 A C -0.254 177.352 177.584 0.038 0.000 1.243 291 A CA -0.073 51.978 52.037 0.023 0.000 0.856 291 A CB -0.028 18.983 19.000 0.018 0.000 0.893 291 A HN 0.297 nan 8.150 nan 0.000 0.491 295 S N 1.014 116.819 115.700 0.175 0.000 2.383 295 S HA -0.102 4.368 4.470 0.000 0.000 0.227 295 S C 1.817 176.593 174.600 0.293 0.000 1.026 295 S CA 0.992 59.315 58.200 0.203 0.000 0.981 295 S CB -0.734 62.600 63.200 0.223 0.000 0.818 295 S HN 0.379 nan 8.310 nan 0.000 0.472 296 F N 2.253 122.309 119.950 0.177 0.000 2.234 296 F HA 0.078 4.604 4.527 -0.000 0.000 0.299 296 F C 2.464 178.367 175.800 0.172 0.000 1.087 296 F CA 1.304 59.415 58.000 0.184 0.000 1.340 296 F CB -0.324 38.774 39.000 0.163 0.000 1.031 296 F HN 0.188 nan 8.300 nan 0.000 0.500 297 Q N -0.369 119.594 119.800 0.272 0.000 2.378 297 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 297 Q C 0.111 176.131 176.000 0.033 0.000 0.954 297 Q CA 0.480 56.377 55.803 0.158 0.000 0.901 297 Q CB -0.216 28.635 28.738 0.189 0.000 0.981 297 Q HN 0.253 nan 8.270 nan 0.000 0.483 298 D N 1.167 121.582 120.400 0.025 0.000 2.348 298 D HA -0.032 4.608 4.640 0.000 0.000 0.259 298 D C 0.849 177.103 176.300 -0.075 0.000 1.296 298 D CA -0.162 53.823 54.000 -0.025 0.000 0.931 298 D CB 0.431 41.213 40.800 -0.030 0.000 1.067 298 D HN 0.295 nan 8.370 nan 0.000 0.503 299 I N 0.583 121.104 120.570 -0.081 0.000 3.334 299 I HA 0.004 4.174 4.170 0.000 0.000 0.282 299 I C 0.423 176.466 176.117 -0.123 0.000 1.313 299 I CA 0.310 61.549 61.300 -0.102 0.000 1.396 299 I CB -0.221 37.721 38.000 -0.097 0.000 1.054 299 I HN 0.123 nan 8.210 nan 0.000 0.495 300 N N 1.610 120.231 118.700 -0.131 0.000 2.436 300 N HA -0.022 4.718 4.740 0.000 0.000 0.178 300 N C 1.781 177.165 175.510 -0.209 0.000 1.026 300 N CA 0.280 53.240 53.050 -0.149 0.000 0.880 300 N CB 0.015 38.432 38.487 -0.117 0.000 1.061 300 N HN 0.272 nan 8.380 nan 0.000 0.434 301 K N 0.316 120.554 120.400 -0.270 0.000 2.057 301 K HA -0.077 4.243 4.320 0.000 0.000 0.207 301 K C -0.417 175.772 176.600 -0.686 0.000 1.049 301 K CA 1.211 57.204 56.287 -0.490 0.000 0.931 301 K CB 0.094 32.241 32.500 -0.589 0.000 0.714 301 K HN 0.222 nan 8.250 nan 0.000 0.440 302 Y N 0.417 120.579 120.300 -0.230 0.000 2.749 302 Y HA 0.153 4.703 4.550 0.000 0.000 0.343 302 Y C 0.407 176.179 175.900 -0.214 0.000 1.015 302 Y CA -0.856 57.074 58.100 -0.283 0.000 1.270 302 Y CB 1.551 39.557 38.460 -0.757 0.000 1.097 302 Y HN 0.061 nan 8.280 nan 0.000 0.571 303 S N 0.145 115.769 115.700 -0.128 0.000 2.593 303 S HA 0.198 4.668 4.470 0.000 0.000 0.217 303 S C -0.168 174.271 174.600 -0.268 0.000 0.966 303 S CA -0.151 57.902 58.200 -0.245 0.000 0.914 303 S CB -0.342 62.613 63.200 -0.407 0.000 0.776 303 S HN 0.400 nan 8.310 nan 0.000 0.523 304 F N 2.089 122.128 119.950 0.148 0.000 2.332 304 F HA 0.503 5.031 4.527 0.001 0.000 0.368 304 F C -0.322 175.607 175.800 0.215 0.000 1.110 304 F CA -1.387 56.708 58.000 0.158 0.000 1.087 304 F CB 0.709 39.785 39.000 0.126 0.000 1.235 304 F HN 0.092 nan 8.300 nan 0.000 0.470 305 F N 3.808 123.876 119.950 0.198 0.000 2.408 305 F HA 0.318 4.845 4.527 0.000 0.000 0.344 305 F C 0.307 176.108 175.800 0.001 0.000 1.112 305 F CA -0.994 57.065 58.000 0.099 0.000 1.096 305 F CB 0.678 39.717 39.000 0.065 0.000 1.129 305 F HN 0.341 nan 8.300 nan 0.000 0.486 306 N N 2.291 120.758 118.700 -0.388 0.000 2.468 306 N HA 0.021 4.761 4.740 0.000 0.000 0.265 306 N C 0.827 176.064 175.510 -0.456 0.000 1.199 306 N CA 0.690 53.548 53.050 -0.320 0.000 0.928 306 N CB 1.022 39.346 38.487 -0.272 0.000 1.059 306 N HN 0.715 nan 8.380 nan 0.000 0.467 307 T N 0.204 114.502 114.554 -0.426 0.000 3.065 307 T HA 0.079 4.429 4.350 0.000 0.000 0.252 307 T C 0.668 175.247 174.700 -0.201 0.000 1.099 307 T CA 0.022 61.717 62.100 -0.675 0.000 1.063 307 T CB -0.216 68.363 68.868 -0.482 0.000 0.948 307 T HN 0.649 nan 8.240 nan 0.000 0.506 308 N N 1.402 120.009 118.700 -0.155 0.000 2.850 308 N HA -0.124 4.616 4.740 0.000 0.000 0.249 308 N C -1.423 173.995 175.510 -0.152 0.000 1.060 308 N CA 0.446 53.416 53.050 -0.133 0.000 0.825 308 N CB -1.781 36.608 38.487 -0.164 0.000 1.132 308 N HN 0.496 nan 8.380 nan 0.000 0.564 309 N N 1.190 119.835 118.700 -0.091 0.000 2.482 309 N HA 0.250 4.990 4.740 0.000 0.000 0.242 309 N C -0.411 175.055 175.510 -0.072 0.000 1.100 309 N CA 0.050 53.040 53.050 -0.100 0.000 0.946 309 N CB 0.499 39.101 38.487 0.191 0.000 1.227 309 N HN 0.172 nan 8.380 nan 0.000 0.508 310 L N 1.744 122.787 121.223 -0.301 0.000 2.342 310 L HA 0.583 4.923 4.340 0.000 0.000 0.271 310 L C -0.630 176.068 176.870 -0.286 0.000 1.008 310 L CA -0.925 53.779 54.840 -0.228 0.000 0.818 310 L CB 1.023 42.954 42.059 -0.214 0.000 1.296 310 L HN 0.374 nan 8.230 nan 0.000 0.427 311 W N 4.107 125.303 121.300 -0.174 0.000 2.656 311 W HA 0.761 5.421 4.660 -0.000 0.000 0.327 311 W C -0.914 175.525 176.519 -0.133 0.000 1.041 311 W CA -0.286 57.054 57.345 -0.009 0.000 1.229 311 W CB 1.291 30.782 29.460 0.052 0.000 1.397 311 W HN 0.128 nan 8.180 nan 0.000 0.479 312 I N 2.195 122.920 120.570 0.259 0.000 2.619 312 I HA 0.345 4.515 4.170 0.000 0.000 0.292 312 I C -0.193 176.033 176.117 0.181 0.000 1.100 312 I CA -1.326 60.082 61.300 0.180 0.000 1.043 312 I CB 2.123 40.268 38.000 0.241 0.000 1.239 312 I HN 0.306 nan 8.210 nan 0.000 0.420 313 R N 5.379 125.882 120.500 0.005 0.000 2.220 313 R HA 0.406 4.746 4.340 0.000 0.000 0.340 313 R C 0.394 176.632 176.300 -0.103 0.000 1.076 313 R CA -0.222 55.756 56.100 -0.203 0.000 0.920 313 R CB 0.405 30.525 30.300 -0.301 0.000 1.062 313 R HN 0.782 nan 8.270 nan 0.000 0.469 314 L N 5.907 127.105 121.223 -0.042 0.000 2.013 314 L HA -0.138 4.202 4.340 0.000 0.000 0.212 314 L C -0.776 176.120 176.870 0.044 0.000 1.073 314 L CA 1.297 56.164 54.840 0.044 0.000 0.753 314 L CB -1.142 40.964 42.059 0.079 0.000 0.890 314 L HN 0.569 nan 8.230 nan 0.000 0.432 315 P HA -0.117 nan 4.420 nan 0.000 0.217 315 P C 1.934 179.263 177.300 0.047 0.000 1.150 315 P CA 1.087 64.200 63.100 0.022 0.000 0.832 315 P CB 0.067 31.758 31.700 -0.014 0.000 0.787 316 V N -0.496 119.429 119.914 0.018 0.000 2.379 316 V HA -0.189 3.931 4.120 0.000 0.000 0.245 316 V C 2.373 178.577 176.094 0.183 0.000 1.044 316 V CA 1.387 63.726 62.300 0.065 0.000 1.036 316 V CB -1.245 30.566 31.823 -0.021 0.000 0.664 316 V HN 0.053 nan 8.190 nan 0.000 0.453 317 L N 0.031 121.353 121.223 0.165 0.000 2.017 317 L HA -0.138 4.202 4.340 0.000 0.000 0.208 317 L C 2.229 179.245 176.870 0.244 0.000 1.073 317 L CA 1.971 56.992 54.840 0.300 0.000 0.745 317 L CB -0.669 41.550 42.059 0.268 0.000 0.894 317 L HN 0.282 nan 8.230 nan 0.000 0.432 318 L N 0.353 121.701 121.223 0.208 0.000 2.012 318 L HA -0.226 4.115 4.340 0.000 0.000 0.210 318 L C 2.602 179.597 176.870 0.208 0.000 1.073 318 L CA 2.384 57.365 54.840 0.235 0.000 0.748 318 L CB -1.000 41.165 42.059 0.177 0.000 0.891 318 L HN 0.693 nan 8.230 nan 0.000 0.431 319 E N -1.091 119.201 120.200 0.154 0.000 2.072 319 E HA -0.124 4.226 4.350 0.000 0.000 0.191 319 E C 1.305 177.972 176.600 0.111 0.000 0.985 319 E CA 0.968 57.442 56.400 0.124 0.000 0.801 319 E CB -0.981 28.775 29.700 0.094 0.000 0.750 319 E HN 0.578 nan 8.360 nan 0.000 0.452 323 E N 0.686 120.915 120.200 0.049 0.000 2.418 323 E HA -0.119 4.232 4.350 0.000 0.000 0.197 323 E C 0.897 177.484 176.600 -0.021 0.000 1.026 323 E CA 1.209 57.619 56.400 0.015 0.000 0.862 323 E CB -0.023 29.686 29.700 0.015 0.000 0.799 323 E HN 0.250 nan 8.360 nan 0.000 0.518 324 H N 0.108 119.136 119.070 -0.069 0.000 2.507 324 H HA 0.339 4.895 4.556 0.000 0.000 0.281 324 H C 0.754 176.027 175.328 -0.093 0.000 1.160 324 H CA 0.288 56.282 56.048 -0.090 0.000 0.981 324 H CB -0.162 29.524 29.762 -0.127 0.000 1.665 324 H HN 0.353 nan 8.280 nan 0.000 0.554 325 G N 0.284 109.077 108.800 -0.011 0.000 2.155 325 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 325 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 325 G C 1.009 175.906 174.900 -0.006 0.000 0.983 325 G CA 0.441 45.544 45.100 0.005 0.000 0.676 325 G HN 1.095 nan 8.290 nan 0.000 0.528 326 G N -1.623 107.124 108.800 -0.088 0.000 2.248 326 G HA2 0.348 4.308 3.960 0.000 0.000 0.263 326 G HA3 0.348 4.308 3.960 0.000 0.000 0.263 326 G C 0.564 175.189 174.900 -0.458 0.000 1.082 326 G CA 1.317 46.209 45.100 -0.348 0.000 0.863 326 G HN 2.851 nan 8.290 nan 0.000 0.495 327 T N -3.533 110.820 114.554 -0.335 0.000 2.769 327 T HA 0.680 5.030 4.350 0.000 0.000 0.306 327 T C -1.208 173.335 174.700 -0.262 0.000 1.400 327 T CA -0.781 61.176 62.100 -0.239 0.000 1.007 327 T CB 2.262 71.069 68.868 -0.101 0.000 1.392 327 T HN 1.337 nan 8.240 nan 0.000 0.500 328 L N 2.641 123.721 121.223 -0.239 0.000 2.345 328 L HA 0.576 4.916 4.340 0.000 0.000 0.274 328 L C -2.308 174.371 176.870 -0.318 0.000 0.999 328 L CA -2.096 52.548 54.840 -0.327 0.000 0.849 328 L CB 1.630 43.512 42.059 -0.295 0.000 1.220 328 L HN 0.539 nan 8.230 nan 0.000 0.422 329 P HA 0.065 nan 4.420 nan 0.000 0.235 329 P C -0.383 176.758 177.300 -0.265 0.000 1.765 329 P CA -0.019 62.871 63.100 -0.351 0.000 1.034 329 P CB -0.238 31.172 31.700 -0.483 0.000 1.984 330 L N 3.440 124.544 121.223 -0.199 0.000 2.439 330 L HA 0.233 4.574 4.340 0.000 0.000 0.269 330 L C -1.340 175.456 176.870 -0.125 0.000 1.179 330 L CA -2.014 52.733 54.840 -0.155 0.000 0.828 330 L CB -0.210 41.801 42.059 -0.080 0.000 1.106 330 L HN 0.096 nan 8.230 nan 0.000 0.467 331 P HA -0.002 nan 4.420 nan 0.000 0.267 331 P C -0.271 176.971 177.300 -0.097 0.000 1.209 331 P CA -0.032 63.005 63.100 -0.106 0.000 0.763 331 P CB 1.082 32.722 31.700 -0.100 0.000 0.816 332 V N 5.618 125.468 119.914 -0.107 0.000 2.740 332 V HA 0.081 4.201 4.120 0.000 0.000 0.303 332 V C 0.323 176.348 176.094 -0.114 0.000 1.054 332 V CA 0.003 62.236 62.300 -0.112 0.000 1.106 332 V CB -0.054 31.685 31.823 -0.141 0.000 0.957 332 V HN 0.344 nan 8.190 nan 0.000 0.486 333 I N 7.304 127.810 120.570 -0.107 0.000 2.382 333 I HA 0.472 4.642 4.170 0.000 0.000 0.286 333 I C 0.280 176.328 176.117 -0.115 0.000 1.002 333 I CA -0.468 60.768 61.300 -0.107 0.000 1.135 333 I CB 1.422 39.366 38.000 -0.094 0.000 1.288 333 I HN 0.528 nan 8.210 nan 0.000 0.448 334 R N 4.803 125.214 120.500 -0.148 0.000 2.408 334 R HA 0.198 4.538 4.340 0.000 0.000 0.308 334 R C -0.356 175.888 176.300 -0.095 0.000 1.210 334 R CA -0.457 55.532 56.100 -0.185 0.000 1.115 334 R CB 0.193 30.280 30.300 -0.354 0.000 1.127 334 R HN 0.504 nan 8.270 nan 0.000 0.523 335 N N 2.501 121.186 118.700 -0.026 0.000 2.444 335 N HA 0.014 4.754 4.740 0.000 0.000 0.271 335 N C -1.070 174.497 175.510 0.096 0.000 1.069 335 N CA -0.061 52.997 53.050 0.012 0.000 0.965 335 N CB 0.943 39.427 38.487 -0.006 0.000 1.092 335 N HN 0.438 nan 8.380 nan 0.000 0.476 336 E N 2.697 122.950 120.200 0.089 0.000 2.175 336 E HA 0.436 4.786 4.350 0.000 0.000 0.278 336 E C -0.392 176.208 176.600 -0.001 0.000 0.969 336 E CA -0.473 55.986 56.400 0.097 0.000 0.796 336 E CB 1.694 31.454 29.700 0.100 0.000 1.104 336 E HN 0.495 nan 8.360 nan 0.000 0.395 337 K N 0.422 120.794 120.400 -0.046 0.000 2.454 337 K HA 0.378 4.698 4.320 0.000 0.000 0.279 337 K C -1.021 175.500 176.600 -0.131 0.000 1.020 337 K CA -0.776 55.460 56.287 -0.086 0.000 0.850 337 K CB 1.888 34.336 32.500 -0.086 0.000 1.529 337 K HN 0.605 nan 8.250 nan 0.000 0.390 338 T N -2.014 112.442 114.554 -0.163 0.000 2.885 338 T HA 0.285 4.635 4.350 0.000 0.000 0.285 338 T C 1.326 175.858 174.700 -0.280 0.000 1.019 338 T CA -0.876 61.096 62.100 -0.213 0.000 1.010 338 T CB 1.414 70.157 68.868 -0.209 0.000 1.022 338 T HN 0.236 nan 8.240 nan 0.000 0.466 339 V N -0.137 119.574 119.914 -0.338 0.000 2.313 339 V HA -0.120 4.000 4.120 0.000 0.000 0.253 339 V C 1.177 176.962 176.094 -0.514 0.000 1.070 339 V CA 2.007 64.070 62.300 -0.394 0.000 1.057 339 V CB -0.806 30.741 31.823 -0.460 0.000 0.653 339 V HN 1.011 nan 8.190 nan 0.000 0.450 340 D N -0.053 119.951 120.400 -0.661 0.000 2.473 340 D HA 0.242 4.882 4.640 0.000 0.000 0.226 340 D C 1.419 177.500 176.300 -0.365 0.000 1.089 340 D CA 0.567 54.245 54.000 -0.537 0.000 0.883 340 D CB 1.504 42.010 40.800 -0.490 0.000 1.029 340 D HN 0.339 nan 8.370 nan 0.000 0.517 341 S N 2.093 117.576 115.700 -0.363 0.000 2.389 341 S HA -0.268 4.202 4.470 0.000 0.000 0.231 341 S C 1.779 176.282 174.600 -0.161 0.000 1.052 341 S CA 1.581 59.639 58.200 -0.236 0.000 1.053 341 S CB -0.278 62.788 63.200 -0.224 0.000 0.886 341 S HN 0.366 nan 8.310 nan 0.000 0.456 342 S N 2.538 118.155 115.700 -0.138 0.000 2.348 342 S HA -0.013 4.458 4.470 0.000 0.000 0.221 342 S C 0.991 175.567 174.600 -0.040 0.000 1.033 342 S CA 0.961 59.126 58.200 -0.058 0.000 1.010 342 S CB -0.819 62.381 63.200 -0.000 0.000 0.891 342 S HN 0.706 nan 8.310 nan 0.000 0.442 343 N N 1.582 120.256 118.700 -0.042 0.000 2.411 343 N HA 0.207 4.947 4.740 0.000 0.000 0.259 343 N C -0.188 175.278 175.510 -0.073 0.000 1.103 343 N CA 0.065 53.102 53.050 -0.021 0.000 0.954 343 N CB 0.804 39.318 38.487 0.044 0.000 1.085 343 N HN -0.040 nan 8.380 nan 0.000 0.485 344 S N 2.163 117.836 115.700 -0.045 0.000 2.631 344 S HA 0.140 4.611 4.470 0.000 0.000 0.217 344 S C 1.268 175.842 174.600 -0.042 0.000 0.958 344 S CA 0.142 58.308 58.200 -0.056 0.000 0.920 344 S CB 0.122 63.298 63.200 -0.041 0.000 0.776 344 S HN 0.723 nan 8.310 nan 0.000 0.517 345 A N 1.488 124.297 122.820 -0.018 0.000 2.220 345 A HA 0.277 4.597 4.320 0.000 0.000 0.211 345 A C 1.238 178.825 177.584 0.005 0.000 1.176 345 A CA -0.151 51.892 52.037 0.011 0.000 0.834 345 A CB -0.114 18.918 19.000 0.052 0.000 0.868 345 A HN 0.467 nan 8.150 nan 0.000 0.488 346 S N 0.662 116.320 115.700 -0.070 0.000 2.593 346 S HA 0.434 4.904 4.470 0.000 0.000 0.269 346 S C -2.760 171.742 174.600 -0.164 0.000 1.334 346 S CA -1.219 56.864 58.200 -0.194 0.000 1.015 346 S CB 0.043 62.865 63.200 -0.632 0.000 0.912 346 S HN 0.105 nan 8.310 nan 0.000 0.541 347 P HA 0.121 nan 4.420 nan 0.000 0.266 347 P C -0.505 176.699 177.300 -0.160 0.000 1.193 347 P CA -0.088 62.948 63.100 -0.107 0.000 0.770 347 P CB 0.293 31.957 31.700 -0.059 0.000 0.836 348 K N 1.317 121.625 120.400 -0.153 0.000 2.270 348 K HA 0.412 4.732 4.320 0.000 0.000 0.276 348 K C 0.055 176.507 176.600 -0.245 0.000 1.023 348 K CA -0.490 55.681 56.287 -0.193 0.000 0.955 348 K CB 0.558 32.942 32.500 -0.193 0.000 0.975 348 K HN 0.313 nan 8.250 nan 0.000 0.471 349 V N -0.508 119.250 119.914 -0.259 0.000 3.181 349 V HA 0.509 4.629 4.120 0.000 0.000 0.308 349 V C -1.471 174.485 176.094 -0.230 0.000 1.214 349 V CA -1.129 61.017 62.300 -0.257 0.000 1.053 349 V CB 1.202 32.938 31.823 -0.145 0.000 1.069 349 V HN 0.698 nan 8.190 nan 0.000 0.441 350 Y N 0.354 120.625 120.300 -0.049 0.000 2.409 350 Y HA 0.670 5.220 4.550 -0.000 0.000 0.339 350 Y C 0.157 176.047 175.900 -0.018 0.000 1.033 350 Y CA -0.701 57.370 58.100 -0.048 0.000 1.094 350 Y CB 2.274 40.694 38.460 -0.067 0.000 1.210 350 Y HN 0.628 nan 8.280 nan 0.000 0.456 351 Q N 4.367 124.261 119.800 0.157 0.000 2.363 351 Q HA 0.392 4.732 4.340 0.000 0.000 0.265 351 Q C -1.302 174.751 176.000 0.088 0.000 1.032 351 Q CA -0.548 55.321 55.803 0.109 0.000 0.746 351 Q CB 1.942 30.711 28.738 0.053 0.000 1.237 351 Q HN 0.550 nan 8.270 nan 0.000 0.475 352 L N 2.761 124.060 121.223 0.126 0.000 2.367 352 L HA 0.333 4.674 4.340 0.000 0.000 0.275 352 L C 0.224 177.132 176.870 0.064 0.000 1.129 352 L CA 0.292 55.162 54.840 0.051 0.000 0.839 352 L CB 0.171 42.231 42.059 0.002 0.000 1.133 352 L HN 0.578 nan 8.230 nan 0.000 0.453 353 E N 1.485 121.682 120.200 -0.004 0.000 2.446 353 E HA 0.702 5.052 4.350 0.000 0.000 0.276 353 E C -1.039 175.529 176.600 -0.053 0.000 0.969 353 E CA -0.943 55.444 56.400 -0.022 0.000 0.800 353 E CB 2.396 32.062 29.700 -0.057 0.000 1.341 353 E HN 0.616 nan 8.360 nan 0.000 0.460 354 T N -2.326 112.186 114.554 -0.069 0.000 2.900 354 T HA 0.807 5.157 4.350 0.000 0.000 0.303 354 T C -0.655 173.978 174.700 -0.111 0.000 1.142 354 T CA -0.821 61.242 62.100 -0.061 0.000 1.007 354 T CB 1.674 70.537 68.868 -0.008 0.000 1.156 354 T HN 0.603 nan 8.240 nan 0.000 0.490 358 A N 1.176 124.054 122.820 0.096 0.000 2.131 358 A HA 0.396 4.716 4.320 0.000 0.000 0.220 358 A C 2.550 180.046 177.584 -0.147 0.000 1.158 358 A CA 2.315 54.338 52.037 -0.024 0.000 0.665 358 A CB -0.471 18.512 19.000 -0.029 0.000 0.795 358 A HN 1.283 nan 8.150 nan 0.000 0.460 359 A N -0.154 122.558 122.820 -0.180 0.000 2.125 359 A HA -0.073 4.247 4.320 0.000 0.000 0.219 359 A C 1.943 179.036 177.584 -0.817 0.000 1.156 359 A CA 1.170 52.911 52.037 -0.493 0.000 0.671 359 A CB -0.618 18.104 19.000 -0.463 0.000 0.794 359 A HN 0.639 nan 8.150 nan 0.000 0.459 360 I N -0.992 119.098 120.570 -0.800 0.000 2.657 360 I HA -0.140 4.030 4.170 0.000 0.000 0.261 360 I C 1.426 177.384 176.117 -0.264 0.000 1.212 360 I CA 0.557 61.508 61.300 -0.583 0.000 1.453 360 I CB -0.201 37.806 38.000 0.011 0.000 1.092 360 I HN 0.402 nan 8.210 nan 0.000 0.452 364 E N 1.496 121.777 120.200 0.134 0.000 2.097 364 E HA -0.198 4.152 4.350 0.000 0.000 0.196 364 E C 1.665 178.318 176.600 0.087 0.000 1.000 364 E CA 2.327 58.772 56.400 0.075 0.000 0.804 364 E CB 0.072 29.806 29.700 0.056 0.000 0.740 364 E HN 0.450 nan 8.360 nan 0.000 0.454 365 S N -0.819 114.952 115.700 0.119 0.000 2.622 365 S HA 0.530 5.000 4.470 0.000 0.000 0.236 365 S C 0.498 175.170 174.600 0.119 0.000 0.956 365 S CA -0.204 58.047 58.200 0.085 0.000 0.971 365 S CB 0.022 63.252 63.200 0.050 0.000 0.782 365 S HN 0.418 nan 8.310 nan 0.000 0.468 366 A N 0.996 123.924 122.820 0.180 0.000 2.425 366 A HA 0.705 5.025 4.320 0.000 0.000 0.242 366 A C 0.456 178.157 177.584 0.195 0.000 1.077 366 A CA -0.255 51.937 52.037 0.258 0.000 0.781 366 A CB 0.571 19.728 19.000 0.263 0.000 1.020 366 A HN 0.564 nan 8.150 nan 0.000 0.494 367 S N -1.438 114.408 115.700 0.244 0.000 2.661 367 S HA 0.738 5.208 4.470 0.000 0.000 0.268 367 S C -0.924 173.777 174.600 0.168 0.000 1.162 367 S CA 0.148 58.444 58.200 0.160 0.000 0.817 367 S CB 1.268 64.538 63.200 0.116 0.000 1.141 367 S HN 2.114 nan 8.310 nan 0.000 0.477 368 A N 1.030 123.902 122.820 0.086 0.000 2.479 368 A HA 0.918 5.238 4.320 0.000 0.000 0.296 368 A C -1.374 176.194 177.584 -0.026 0.000 1.121 368 A CA -0.637 51.419 52.037 0.033 0.000 0.743 368 A CB 1.221 20.205 19.000 -0.027 0.000 1.323 368 A HN 0.911 nan 8.150 nan 0.000 0.415 369 I N 1.077 121.611 120.570 -0.060 0.000 2.607 369 I HA 0.461 4.631 4.170 0.000 0.000 0.290 369 I C -1.261 174.791 176.117 -0.107 0.000 1.129 369 I CA -0.874 60.357 61.300 -0.116 0.000 1.042 369 I CB 2.025 39.928 38.000 -0.160 0.000 1.242 369 I HN 0.431 nan 8.210 nan 0.000 0.421 370 V N 7.394 127.237 119.914 -0.118 0.000 2.508 370 V HA 0.268 4.388 4.120 0.000 0.000 0.281 370 V C 0.169 176.267 176.094 0.006 0.000 1.041 370 V CA -0.267 62.026 62.300 -0.011 0.000 1.016 370 V CB 0.936 32.812 31.823 0.088 0.000 0.984 370 V HN 0.499 nan 8.190 nan 0.000 0.478 371 V N 3.856 123.800 119.914 0.050 0.000 2.960 371 V HA 0.767 4.887 4.120 0.000 0.000 0.315 371 V C -2.364 173.775 176.094 0.075 0.000 1.087 371 V CA -2.368 59.960 62.300 0.047 0.000 0.982 371 V CB 1.825 33.691 31.823 0.071 0.000 1.039 371 V HN 0.691 nan 8.190 nan 0.000 0.437 372 P HA 0.209 nan 4.420 nan 0.000 0.271 372 P C 0.087 177.448 177.300 0.103 0.000 1.233 372 P CA -0.253 62.880 63.100 0.055 0.000 0.789 372 P CB 0.918 32.629 31.700 0.018 0.000 0.951 373 R N 1.450 122.010 120.500 0.100 0.000 2.237 373 R HA -0.104 4.237 4.340 0.000 0.000 0.219 373 R C 2.152 178.550 176.300 0.163 0.000 1.080 373 R CA 1.845 58.043 56.100 0.162 0.000 0.995 373 R CB -1.196 29.174 30.300 0.116 0.000 0.875 373 R HN 0.579 nan 8.270 nan 0.000 0.462 374 S N -0.472 115.285 115.700 0.096 0.000 2.469 374 S HA -0.124 4.347 4.470 0.000 0.000 0.238 374 S C 1.518 176.197 174.600 0.133 0.000 0.998 374 S CA 0.811 59.061 58.200 0.083 0.000 0.957 374 S CB -0.211 63.005 63.200 0.027 0.000 0.764 374 S HN 0.380 nan 8.310 nan 0.000 0.514 375 R N -0.255 120.350 120.500 0.176 0.000 2.356 375 R HA 0.343 4.683 4.340 0.000 0.000 0.234 375 R C -0.897 175.610 176.300 0.345 0.000 0.929 375 R CA -0.043 56.188 56.100 0.218 0.000 1.084 375 R CB 0.082 30.501 30.300 0.197 0.000 1.105 375 R HN 0.433 nan 8.270 nan 0.000 0.515 376 F N 0.601 120.631 119.950 0.134 0.000 2.902 376 F HA 0.423 4.950 4.527 -0.000 0.000 0.368 376 F C -1.287 174.610 175.800 0.162 0.000 1.202 376 F CA -1.544 56.544 58.000 0.146 0.000 1.109 376 F CB 1.271 40.369 39.000 0.164 0.000 1.418 376 F HN -0.162 nan 8.300 nan 0.000 0.527 377 A N 7.915 130.642 122.820 -0.154 0.000 2.938 377 A HA 0.577 4.897 4.320 0.000 0.000 0.344 377 A C -2.846 174.498 177.584 -0.401 0.000 1.142 377 A CA -1.417 50.478 52.037 -0.236 0.000 0.841 377 A CB -0.237 18.678 19.000 -0.142 0.000 1.083 377 A HN 0.358 nan 8.150 nan 0.000 0.479 378 P HA 0.288 nan 4.420 nan 0.000 0.274 378 P C -0.435 176.739 177.300 -0.211 0.000 1.231 378 P CA -0.043 62.806 63.100 -0.419 0.000 0.790 378 P CB 1.747 33.120 31.700 -0.546 0.000 0.951 379 V N 4.138 123.993 119.914 -0.098 0.000 2.465 379 V HA 0.143 4.264 4.120 0.000 0.000 0.263 379 V C 0.878 176.940 176.094 -0.054 0.000 0.981 379 V CA -0.267 61.998 62.300 -0.058 0.000 0.838 379 V CB 0.969 32.825 31.823 0.055 0.000 1.068 379 V HN 0.498 nan 8.190 nan 0.000 0.458 380 K N 1.203 121.584 120.400 -0.031 0.000 2.348 380 K HA 0.236 4.556 4.320 0.000 0.000 0.194 380 K C 0.942 177.531 176.600 -0.018 0.000 1.052 380 K CA 0.634 56.919 56.287 -0.003 0.000 1.004 380 K CB 0.882 33.415 32.500 0.055 0.000 0.873 380 K HN 0.738 nan 8.250 nan 0.000 0.523 381 T N -3.795 110.734 114.554 -0.042 0.000 2.864 381 T HA 0.235 4.585 4.350 0.000 0.000 0.289 381 T C 1.206 175.822 174.700 -0.139 0.000 1.082 381 T CA -0.768 61.298 62.100 -0.057 0.000 1.009 381 T CB 1.264 70.115 68.868 -0.028 0.000 1.234 381 T HN -0.011 nan 8.240 nan 0.000 0.526 382 C N 0.630 119.820 119.300 -0.183 0.000 2.446 382 C HA 0.257 4.717 4.460 0.000 0.000 0.279 382 C C 3.159 177.843 174.990 -0.510 0.000 1.366 382 C CA 0.856 59.590 59.018 -0.473 0.000 1.763 382 C CB -1.822 25.683 27.740 -0.392 0.000 1.929 382 C HN 0.988 nan 8.230 nan 0.000 0.509 383 A N 1.014 123.709 122.820 -0.208 0.000 1.902 383 A HA -0.193 4.127 4.320 0.000 0.000 0.217 383 A C 1.786 179.300 177.584 -0.117 0.000 1.181 383 A CA 2.059 54.030 52.037 -0.110 0.000 0.623 383 A CB -0.482 18.502 19.000 -0.026 0.000 0.818 383 A HN 0.517 nan 8.150 nan 0.000 0.443 384 D N -0.551 119.775 120.400 -0.124 0.000 2.149 384 D HA -0.090 4.550 4.640 0.000 0.000 0.201 384 D C 1.804 178.012 176.300 -0.153 0.000 0.972 384 D CA 0.954 54.887 54.000 -0.112 0.000 0.835 384 D CB -0.346 40.394 40.800 -0.100 0.000 0.966 384 D HN 0.339 nan 8.370 nan 0.000 0.476 385 L N 0.940 122.031 121.223 -0.220 0.000 2.083 385 L HA -0.063 4.277 4.340 0.000 0.000 0.209 385 L C 2.066 178.844 176.870 -0.153 0.000 1.083 385 L CA 1.205 55.916 54.840 -0.214 0.000 0.752 385 L CB -0.593 41.266 42.059 -0.333 0.000 0.899 385 L HN 0.039 nan 8.230 nan 0.000 0.433 386 L N -0.922 120.189 121.223 -0.187 0.000 2.012 386 L HA -0.223 4.118 4.340 0.000 0.000 0.210 386 L C 2.511 179.407 176.870 0.044 0.000 1.073 386 L CA 1.642 56.535 54.840 0.088 0.000 0.748 386 L CB -0.529 41.621 42.059 0.152 0.000 0.891 386 L HN 0.406 nan 8.230 nan 0.000 0.431 387 A N -0.212 122.614 122.820 0.009 0.000 1.883 387 A HA -0.247 4.073 4.320 0.000 0.000 0.217 387 A C 2.227 179.866 177.584 0.091 0.000 1.186 387 A CA 1.660 53.743 52.037 0.077 0.000 0.624 387 A CB -0.873 18.195 19.000 0.113 0.000 0.822 387 A HN 0.495 nan 8.150 nan 0.000 0.444 388 L N -1.001 120.135 121.223 -0.145 0.000 2.083 388 L HA -0.188 4.153 4.340 0.000 0.000 0.209 388 L C 2.846 179.644 176.870 -0.120 0.000 1.083 388 L CA 1.571 56.199 54.840 -0.354 0.000 0.752 388 L CB -0.370 41.435 42.059 -0.424 0.000 0.899 388 L HN 0.446 nan 8.230 nan 0.000 0.433 389 R N -0.368 120.107 120.500 -0.042 0.000 2.115 389 R HA -0.044 4.296 4.340 0.000 0.000 0.226 389 R C 1.358 177.671 176.300 0.022 0.000 1.100 389 R CA 0.715 56.818 56.100 0.005 0.000 0.980 389 R CB -0.172 30.172 30.300 0.073 0.000 0.875 389 R HN 0.417 nan 8.270 nan 0.000 0.445 390 S N 1.562 117.280 115.700 0.031 0.000 2.596 390 S HA -0.049 4.421 4.470 0.000 0.000 0.260 390 S C 0.782 175.399 174.600 0.029 0.000 1.336 390 S CA -0.237 57.968 58.200 0.007 0.000 0.993 390 S CB 0.791 63.984 63.200 -0.012 0.000 0.923 390 S HN 0.280 nan 8.310 nan 0.000 0.567 391 D N 0.288 120.687 120.400 -0.002 0.000 2.392 391 D HA -0.003 4.637 4.640 0.000 0.000 0.228 391 D C 1.697 177.991 176.300 -0.010 0.000 1.003 391 D CA 0.933 54.932 54.000 -0.002 0.000 0.917 391 D CB -0.750 40.039 40.800 -0.018 0.000 0.890 391 D HN 0.618 nan 8.370 nan 0.000 0.532 392 A N -0.527 122.293 122.820 -0.001 0.000 1.940 392 A HA -0.126 4.194 4.320 0.000 0.000 0.219 392 A C 0.441 177.916 177.584 -0.180 0.000 1.176 392 A CA 0.799 52.794 52.037 -0.070 0.000 0.631 392 A CB -0.702 18.278 19.000 -0.032 0.000 0.814 392 A HN 0.316 nan 8.150 nan 0.000 0.446 393 Y N -1.163 119.100 120.300 -0.062 0.000 2.361 393 Y HA 0.464 5.014 4.550 0.000 0.000 0.332 393 Y C 0.294 176.140 175.900 -0.089 0.000 1.101 393 Y CA -0.636 57.415 58.100 -0.082 0.000 1.137 393 Y CB 1.711 40.106 38.460 -0.108 0.000 1.207 393 Y HN 0.195 nan 8.280 nan 0.000 0.463 394 V N 0.379 120.306 119.914 0.023 0.000 3.046 394 V HA 0.774 4.894 4.120 0.000 0.000 0.316 394 V C -0.866 175.198 176.094 -0.051 0.000 1.104 394 V CA -1.162 61.126 62.300 -0.021 0.000 1.006 394 V CB 1.591 33.386 31.823 -0.046 0.000 1.058 394 V HN 0.415 nan 8.190 nan 0.000 0.440 395 V N 2.670 122.549 119.914 -0.059 0.000 2.407 395 V HA 0.537 4.657 4.120 0.000 0.000 0.278 395 V C 0.887 176.918 176.094 -0.105 0.000 1.037 395 V CA 0.389 62.640 62.300 -0.081 0.000 0.900 395 V CB 1.161 33.001 31.823 0.028 0.000 0.983 395 V HN 1.251 nan 8.190 nan 0.000 0.459 396 T N 0.116 114.578 114.554 -0.154 0.000 2.849 396 T HA 0.269 4.619 4.350 0.000 0.000 0.276 396 T C 0.676 175.143 174.700 -0.388 0.000 0.971 396 T CA -0.486 61.486 62.100 -0.213 0.000 0.949 396 T CB 1.046 69.800 68.868 -0.190 0.000 1.093 396 T HN 0.502 nan 8.240 nan 0.000 0.545 397 D N 0.680 120.833 120.400 -0.413 0.000 2.144 397 D HA -0.039 4.601 4.640 0.000 0.000 0.200 397 D C 1.418 177.124 176.300 -0.991 0.000 0.978 397 D CA 1.231 54.885 54.000 -0.577 0.000 0.833 397 D CB -0.235 40.373 40.800 -0.321 0.000 0.961 397 D HN 0.801 nan 8.370 nan 0.000 0.470 398 D N -0.333 119.531 120.400 -0.893 0.000 2.325 398 D HA -0.078 4.562 4.640 0.000 0.000 0.234 398 D C -0.020 176.099 176.300 -0.301 0.000 1.122 398 D CA -0.413 52.921 54.000 -1.110 0.000 0.850 398 D CB -0.987 39.247 40.800 -0.945 0.000 0.921 398 D HN 0.199 nan 8.370 nan 0.000 0.513 399 F N -0.430 119.426 119.950 -0.158 0.000 3.074 399 F HA -0.273 4.254 4.527 0.000 0.000 0.289 399 F C 0.500 176.309 175.800 0.015 0.000 0.863 399 F CA 0.227 58.254 58.000 0.045 0.000 1.121 399 F CB -2.024 37.088 39.000 0.188 0.000 1.169 399 F HN 0.022 nan 8.300 nan 0.000 0.570 400 R N 0.630 121.135 120.500 0.009 0.000 2.536 400 R HA 0.632 4.972 4.340 0.000 0.000 0.279 400 R C -0.215 176.022 176.300 -0.105 0.000 1.001 400 R CA -1.096 54.993 56.100 -0.019 0.000 1.027 400 R CB 1.336 31.632 30.300 -0.006 0.000 1.096 400 R HN -0.023 nan 8.270 nan 0.000 0.502 401 L N 3.721 124.866 121.223 -0.130 0.000 2.255 401 L HA 0.316 4.657 4.340 0.000 0.000 0.289 401 L C -0.038 176.877 176.870 0.075 0.000 1.046 401 L CA -0.249 54.516 54.840 -0.125 0.000 0.816 401 L CB 1.006 42.903 42.059 -0.269 0.000 1.197 401 L HN 0.458 nan 8.230 nan 0.000 0.427 402 V N 2.279 122.246 119.914 0.088 0.000 2.864 402 V HA 0.552 4.672 4.120 0.000 0.000 0.314 402 V C -0.109 175.946 176.094 -0.066 0.000 1.073 402 V CA -1.231 61.121 62.300 0.085 0.000 0.956 402 V CB 2.439 34.260 31.823 -0.005 0.000 1.023 402 V HN 0.443 nan 8.190 nan 0.000 0.435 403 L N 2.802 123.848 121.223 -0.294 0.000 2.506 403 L HA 0.248 4.588 4.340 0.000 0.000 0.281 403 L C 0.736 177.429 176.870 -0.295 0.000 1.228 403 L CA 0.860 55.338 54.840 -0.604 0.000 0.850 403 L CB -0.138 41.645 42.059 -0.460 0.000 1.110 403 L HN 1.038 nan 8.230 nan 0.000 0.496 404 D N 1.831 122.069 120.400 -0.270 0.000 2.382 404 D HA -0.086 4.554 4.640 0.000 0.000 0.240 404 D C 0.403 176.640 176.300 -0.105 0.000 1.146 404 D CA -0.211 53.702 54.000 -0.144 0.000 0.897 404 D CB 0.930 41.663 40.800 -0.112 0.000 1.197 404 D HN 0.535 nan 8.370 nan 0.000 0.432 405 D N 2.743 123.099 120.400 -0.073 0.000 2.178 405 D HA -0.143 4.497 4.640 0.000 0.000 0.201 405 D C 1.810 178.123 176.300 0.021 0.000 0.980 405 D CA 0.845 54.810 54.000 -0.058 0.000 0.842 405 D CB 0.112 40.877 40.800 -0.058 0.000 0.948 405 D HN 0.471 nan 8.370 nan 0.000 0.472 406 R N 0.082 120.601 120.500 0.032 0.000 2.193 406 R HA -0.044 4.296 4.340 0.000 0.000 0.229 406 R C 2.273 178.640 176.300 0.111 0.000 1.110 406 R CA 0.564 56.714 56.100 0.082 0.000 0.988 406 R CB -0.346 29.960 30.300 0.011 0.000 0.871 406 R HN 0.220 nan 8.270 nan 0.000 0.458 407 C N -0.808 118.527 119.300 0.057 0.000 2.468 407 C HA 0.043 4.503 4.460 0.000 0.000 0.277 407 C C 0.253 175.314 174.990 0.118 0.000 1.400 407 C CA -0.100 58.942 59.018 0.040 0.000 1.770 407 C CB -1.079 26.629 27.740 -0.054 0.000 1.905 407 C HN 0.591 nan 8.230 nan 0.000 0.519 408 H N -0.490 118.504 119.070 -0.127 0.000 2.770 408 H HA -0.097 4.460 4.556 0.000 0.000 0.309 408 H C 1.272 176.379 175.328 -0.368 0.000 1.206 408 H CA 1.317 57.241 56.048 -0.207 0.000 1.147 408 H CB -1.582 28.068 29.762 -0.186 0.000 1.422 408 H HN 0.657 nan 8.280 nan 0.000 0.420 409 G N -0.522 108.179 108.800 -0.164 0.000 2.155 409 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 409 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 409 G C 0.003 174.844 174.900 -0.098 0.000 0.983 409 G CA 0.544 45.551 45.100 -0.155 0.000 0.676 409 G HN 0.837 nan 8.290 nan 0.000 0.528 410 H N 1.403 120.480 119.070 0.011 0.000 2.673 410 H HA 0.391 4.947 4.556 0.000 0.000 0.293 410 H C -2.125 173.184 175.328 -0.032 0.000 1.065 410 H CA -1.816 54.231 56.048 -0.001 0.000 1.236 410 H CB 1.693 31.457 29.762 0.003 0.000 1.389 410 H HN 0.218 nan 8.280 nan 0.000 0.481 411 P HA 0.111 nan 4.420 nan 0.000 0.275 411 P C -2.652 174.673 177.300 0.043 0.000 1.228 411 P CA -1.742 61.381 63.100 0.039 0.000 0.786 411 P CB 0.873 32.630 31.700 0.095 0.000 0.927 412 P HA 0.002 nan 4.420 nan 0.000 0.264 412 P C -0.354 176.959 177.300 0.023 0.000 1.193 412 P CA 0.287 63.400 63.100 0.022 0.000 0.763 412 P CB 0.173 31.887 31.700 0.023 0.000 0.810 413 V N 5.513 125.431 119.914 0.007 0.000 2.338 413 V HA 0.054 4.174 4.120 0.000 0.000 0.255 413 V C 0.428 176.531 176.094 0.015 0.000 1.082 413 V CA -0.122 62.181 62.300 0.004 0.000 0.951 413 V CB 0.431 32.247 31.823 -0.012 0.000 1.102 413 V HN 0.247 nan 8.190 nan 0.000 0.489 414 V N 4.189 124.116 119.914 0.020 0.000 2.509 414 V HA 0.461 4.581 4.120 0.000 0.000 0.284 414 V C -0.183 175.928 176.094 0.029 0.000 1.047 414 V CA -0.375 61.943 62.300 0.028 0.000 0.952 414 V CB 1.857 33.697 31.823 0.028 0.000 0.988 414 V HN 0.916 nan 8.190 nan 0.000 0.469 415 D N 4.227 124.649 120.400 0.036 0.000 2.479 415 D HA 0.443 5.083 4.640 0.000 0.000 0.246 415 D C -1.001 175.330 176.300 0.052 0.000 1.336 415 D CA -0.283 53.744 54.000 0.044 0.000 0.967 415 D CB 0.940 41.766 40.800 0.042 0.000 1.275 415 D HN 0.391 nan 8.370 nan 0.000 0.577 416 L N 2.170 123.437 121.223 0.073 0.000 2.317 416 L HA 0.416 4.756 4.340 0.000 0.000 0.281 416 L C 0.565 177.585 176.870 0.251 0.000 1.024 416 L CA -1.158 53.743 54.840 0.102 0.000 0.810 416 L CB 1.549 43.659 42.059 0.085 0.000 1.240 416 L HN 0.372 nan 8.230 nan 0.000 0.427 417 D N 1.670 122.299 120.400 0.382 0.000 2.502 417 D HA -0.084 4.556 4.640 0.000 0.000 0.249 417 D C 1.267 177.766 176.300 0.332 0.000 1.188 417 D CA 0.230 54.451 54.000 0.369 0.000 0.890 417 D CB 1.121 42.192 40.800 0.452 0.000 1.140 417 D HN 0.703 nan 8.370 nan 0.000 0.505 418 S N 3.223 119.033 115.700 0.184 0.000 2.440 418 S HA -0.181 4.289 4.470 0.000 0.000 0.238 418 S C 1.851 176.471 174.600 0.034 0.000 1.010 418 S CA 0.861 59.128 58.200 0.113 0.000 0.972 418 S CB -0.046 63.196 63.200 0.070 0.000 0.774 418 S HN 0.509 nan 8.310 nan 0.000 0.501 419 A N 0.793 123.614 122.820 0.001 0.000 2.066 419 A HA 0.103 4.424 4.320 0.000 0.000 0.218 419 A C 1.700 178.992 177.584 -0.487 0.000 1.157 419 A CA 1.229 53.143 52.037 -0.204 0.000 0.670 419 A CB -0.494 18.375 19.000 -0.219 0.000 0.804 419 A HN 0.731 nan 8.150 nan 0.000 0.453 420 H N -4.129 114.770 119.070 -0.285 0.000 3.205 420 H HA 0.256 4.812 4.556 -0.000 0.000 0.252 420 H C 0.474 175.324 175.328 -0.796 0.000 1.015 420 H CA 0.608 56.268 56.048 -0.646 0.000 1.192 420 H CB 0.352 29.483 29.762 -1.052 0.000 1.474 420 H HN 0.572 nan 8.280 nan 0.000 0.484 421 Y N -0.145 120.266 120.300 0.185 0.000 2.527 421 Y HA 0.269 4.819 4.550 -0.000 0.000 0.247 421 Y C 1.143 177.132 175.900 0.148 0.000 1.138 421 Y CA -0.604 57.614 58.100 0.198 0.000 1.228 421 Y CB 0.543 39.146 38.460 0.238 0.000 1.252 421 Y HN -0.122 nan 8.280 nan 0.000 0.531 426 G N 0.794 109.649 108.800 0.093 0.000 2.404 426 G HA2 -0.164 3.796 3.960 0.000 0.000 0.214 426 G HA3 -0.164 3.796 3.960 0.000 0.000 0.214 426 G C 1.312 176.339 174.900 0.211 0.000 1.189 426 G CA 0.907 46.050 45.100 0.071 0.000 0.789 426 G HN 0.239 nan 8.290 nan 0.000 0.533 427 F N 1.856 121.925 119.950 0.199 0.000 2.154 427 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 427 F C 2.410 178.318 175.800 0.180 0.000 1.087 427 F CA 2.038 60.200 58.000 0.270 0.000 1.274 427 F CB -0.252 38.864 39.000 0.192 0.000 1.009 427 F HN 0.296 nan 8.300 nan 0.000 0.485 428 E N 0.752 120.897 120.200 -0.092 0.000 2.204 428 E HA -0.232 4.118 4.350 0.000 0.000 0.195 428 E C 2.145 178.622 176.600 -0.205 0.000 0.990 428 E CA 1.519 57.785 56.400 -0.224 0.000 0.821 428 E CB -0.278 29.410 29.700 -0.020 0.000 0.750 428 E HN 0.423 nan 8.360 nan 0.000 0.477 429 K N 0.638 120.975 120.400 -0.104 0.000 2.365 429 K HA -0.093 4.227 4.320 0.000 0.000 0.197 429 K C 1.924 178.456 176.600 -0.114 0.000 1.042 429 K CA 0.594 56.819 56.287 -0.103 0.000 0.987 429 K CB -0.157 32.314 32.500 -0.048 0.000 0.779 429 K HN 0.285 nan 8.250 nan 0.000 0.484 430 L N 1.949 123.135 121.223 -0.062 0.000 2.156 430 L HA -0.064 4.276 4.340 0.000 0.000 0.208 430 L C 1.705 178.564 176.870 -0.019 0.000 1.095 430 L CA 1.359 56.193 54.840 -0.010 0.000 0.770 430 L CB -0.001 42.106 42.059 0.079 0.000 0.914 430 L HN 0.119 nan 8.230 nan 0.000 0.439 431 V N -3.518 116.284 119.914 -0.187 0.000 3.376 431 V HA 0.130 4.250 4.120 0.000 0.000 0.313 431 V C 1.886 177.901 176.094 -0.132 0.000 1.393 431 V CA 0.388 62.617 62.300 -0.117 0.000 1.125 431 V CB -0.610 31.065 31.823 -0.246 0.000 1.037 431 V HN 0.557 nan 8.190 nan 0.000 0.440 432 Q N 1.319 120.998 119.800 -0.201 0.000 2.173 432 Q HA -0.280 4.060 4.340 0.000 0.000 0.208 432 Q C 1.702 177.638 176.000 -0.106 0.000 0.989 432 Q CA 2.682 58.354 55.803 -0.218 0.000 0.872 432 Q CB -0.216 28.292 28.738 -0.383 0.000 0.909 432 Q HN 0.927 nan 8.270 nan 0.000 0.420 433 H N -1.825 117.246 119.070 0.003 0.000 2.551 433 H HA 0.389 4.946 4.556 0.000 0.000 0.271 433 H C 0.128 175.460 175.328 0.006 0.000 0.984 433 H CA -0.312 55.740 56.048 0.007 0.000 1.164 433 H CB 1.033 30.801 29.762 0.011 0.000 1.437 433 H HN 0.332 nan 8.280 nan 0.000 0.550 434 G N 0.126 108.979 108.800 0.087 0.000 2.312 434 G HA2 0.019 3.980 3.960 0.000 0.000 0.347 434 G HA3 0.019 3.980 3.960 0.000 0.000 0.347 434 G C -1.616 173.262 174.900 -0.037 0.000 1.564 434 G CA -1.042 44.075 45.100 0.029 0.000 0.981 434 G HN 0.021 nan 8.290 nan 0.000 0.678 435 V N 3.316 123.181 119.914 -0.081 0.000 2.383 435 V HA 0.533 4.653 4.120 0.000 0.000 0.275 435 V C -1.299 174.653 176.094 -0.237 0.000 1.036 435 V CA -1.105 61.094 62.300 -0.168 0.000 0.889 435 V CB 1.439 33.211 31.823 -0.084 0.000 0.985 435 V HN 0.719 nan 8.190 nan 0.000 0.459 436 P HA 0.062 nan 4.420 nan 0.000 0.268 436 P C -0.053 177.103 177.300 -0.239 0.000 1.204 436 P CA 0.106 62.957 63.100 -0.415 0.000 0.768 436 P CB 0.904 32.114 31.700 -0.817 0.000 0.842 437 S N 2.339 117.955 115.700 -0.139 0.000 2.525 437 S HA 0.068 4.539 4.470 0.000 0.000 0.285 437 S C 0.777 175.327 174.600 -0.083 0.000 1.283 437 S CA -0.276 57.873 58.200 -0.086 0.000 1.072 437 S CB -0.408 62.759 63.200 -0.055 0.000 0.867 437 S HN 0.335 nan 8.310 nan 0.000 0.492 438 L N 6.141 127.326 121.223 -0.063 0.000 2.920 438 L HA 0.302 4.642 4.340 0.000 0.000 0.257 438 L C 1.922 178.772 176.870 -0.034 0.000 1.150 438 L CA 0.496 55.308 54.840 -0.046 0.000 0.959 438 L CB -0.442 41.594 42.059 -0.037 0.000 1.321 438 L HN 0.657 nan 8.230 nan 0.000 0.555 439 V N 0.440 120.330 119.914 -0.039 0.000 2.278 439 V HA -0.264 3.856 4.120 0.000 0.000 0.251 439 V C 1.815 177.887 176.094 -0.037 0.000 1.062 439 V CA 2.058 64.331 62.300 -0.045 0.000 1.038 439 V CB 0.089 31.886 31.823 -0.043 0.000 0.646 439 V HN 0.459 nan 8.190 nan 0.000 0.447 440 E N -0.928 119.254 120.200 -0.030 0.000 2.437 440 E HA 0.126 4.477 4.350 0.000 0.000 0.189 440 E C 0.278 176.865 176.600 -0.022 0.000 1.054 440 E CA 0.213 56.597 56.400 -0.026 0.000 0.874 440 E CB -0.130 29.556 29.700 -0.023 0.000 1.011 440 E HN 0.628 nan 8.360 nan 0.000 0.474 441 C N 1.573 120.861 119.300 -0.020 0.000 2.295 441 C HA 0.297 4.757 4.460 0.000 0.000 0.331 441 C C 1.675 176.659 174.990 -0.010 0.000 1.280 441 C CA -0.591 58.420 59.018 -0.012 0.000 1.746 441 C CB 0.412 28.148 27.740 -0.008 0.000 2.328 441 C HN 0.388 nan 8.230 nan 0.000 0.521 442 K N 3.706 124.099 120.400 -0.011 0.000 2.284 442 K HA 0.212 4.532 4.320 0.000 0.000 0.198 442 K C 0.699 177.291 176.600 -0.013 0.000 1.048 442 K CA 0.463 56.740 56.287 -0.017 0.000 0.987 442 K CB 0.182 32.664 32.500 -0.030 0.000 0.800 442 K HN 0.759 nan 8.250 nan 0.000 0.486 443 R N 0.525 121.023 120.500 -0.003 0.000 2.522 443 R HA 0.240 4.580 4.340 0.000 0.000 0.273 443 R C -2.336 173.976 176.300 0.020 0.000 1.133 443 R CA -0.544 55.559 56.100 0.004 0.000 0.969 443 R CB 2.297 32.595 30.300 -0.004 0.000 1.235 443 R HN 0.014 nan 8.270 nan 0.000 0.433 444 V N 3.738 123.671 119.914 0.032 0.000 2.577 444 V HA 0.652 4.772 4.120 0.000 0.000 0.303 444 V C -1.284 174.841 176.094 0.052 0.000 1.042 444 V CA -0.014 62.318 62.300 0.053 0.000 0.872 444 V CB 2.227 34.096 31.823 0.077 0.000 0.998 444 V HN 0.852 nan 8.190 nan 0.000 0.423 445 T N 5.716 120.299 114.554 0.049 0.000 2.887 445 T HA 0.733 5.083 4.350 0.000 0.000 0.288 445 T C -0.943 173.775 174.700 0.030 0.000 1.021 445 T CA -0.480 61.644 62.100 0.040 0.000 1.000 445 T CB 1.797 70.688 68.868 0.038 0.000 1.034 445 T HN 0.622 nan 8.240 nan 0.000 0.467 446 V N 3.318 123.238 119.914 0.009 0.000 2.525 446 V HA 0.464 4.585 4.120 0.000 0.000 0.299 446 V C -0.493 175.633 176.094 0.053 0.000 1.034 446 V CA -0.944 61.337 62.300 -0.032 0.000 0.863 446 V CB 1.703 33.396 31.823 -0.217 0.000 0.999 446 V HN 0.739 nan 8.190 nan 0.000 0.423 447 K N 3.016 123.457 120.400 0.068 0.000 2.221 447 K HA 0.793 5.113 4.320 0.000 0.000 0.258 447 K C 0.481 177.131 176.600 0.082 0.000 0.944 447 K CA -0.095 56.251 56.287 0.098 0.000 0.823 447 K CB 2.129 34.669 32.500 0.066 0.000 1.113 447 K HN 1.104 nan 8.250 nan 0.000 0.431 448 G N 1.208 110.053 108.800 0.076 0.000 2.877 448 G HA2 -0.261 3.699 3.960 0.000 0.000 0.279 448 G HA3 -0.261 3.699 3.960 0.000 0.000 0.279 448 G C -0.994 173.736 174.900 -0.283 0.000 1.431 448 G CA -0.765 44.279 45.100 -0.095 0.000 0.883 448 G HN 0.495 nan 8.290 nan 0.000 0.547 449 L N -0.006 120.887 121.223 -0.551 0.000 2.410 449 L HA 0.641 4.981 4.340 0.000 0.000 0.273 449 L C 0.417 177.248 176.870 -0.065 0.000 1.144 449 L CA 0.136 54.715 54.840 -0.435 0.000 0.863 449 L CB 0.893 42.740 42.059 -0.354 0.000 1.140 449 L HN 0.854 nan 8.230 nan 0.000 0.463 450 V N 4.594 124.533 119.914 0.043 0.000 3.188 450 V HA 0.531 4.651 4.120 0.000 0.000 0.305 450 V C -0.954 175.054 176.094 -0.142 0.000 1.232 450 V CA -0.818 61.441 62.300 -0.068 0.000 1.043 450 V CB 2.155 33.874 31.823 -0.172 0.000 1.068 450 V HN 0.769 nan 8.190 nan 0.000 0.439 451 Q N 1.007 120.640 119.800 -0.278 0.000 2.263 451 Q HA 0.546 4.886 4.340 0.000 0.000 0.266 451 Q C -1.735 174.099 176.000 -0.277 0.000 1.002 451 Q CA -0.445 55.215 55.803 -0.239 0.000 0.790 451 Q CB 1.718 30.380 28.738 -0.126 0.000 1.272 451 Q HN 0.612 nan 8.270 nan 0.000 0.435 452 F N 0.996 120.882 119.950 -0.105 0.000 2.496 452 F HA 0.402 4.929 4.527 0.000 0.000 0.344 452 F C 1.367 177.163 175.800 -0.006 0.000 1.155 452 F CA 0.821 58.771 58.000 -0.083 0.000 1.302 452 F CB 0.782 39.738 39.000 -0.074 0.000 1.159 452 F HN 0.598 nan 8.300 nan 0.000 0.595 453 G N 0.281 109.204 108.800 0.204 0.000 2.642 453 G HA2 0.641 4.601 3.960 0.000 0.000 0.291 453 G HA3 0.641 4.601 3.960 0.000 0.000 0.291 453 G C -1.065 173.907 174.900 0.120 0.000 1.345 453 G CA -0.614 44.569 45.100 0.139 0.000 1.043 453 G HN 0.866 nan 8.290 nan 0.000 0.528 454 A N -1.956 120.900 122.820 0.059 0.000 2.287 454 A HA 0.574 4.894 4.320 0.000 0.000 0.273 454 A C 1.587 179.182 177.584 0.018 0.000 1.091 454 A CA 0.763 52.821 52.037 0.035 0.000 0.817 454 A CB -0.176 18.831 19.000 0.011 0.000 1.069 454 A HN 2.458 nan 8.150 nan 0.000 0.492 455 G N 0.396 109.197 108.800 0.002 0.000 2.280 455 G HA2 -0.284 3.676 3.960 0.000 0.000 0.282 455 G HA3 -0.284 3.676 3.960 0.000 0.000 0.282 455 G C 0.109 175.005 174.900 -0.007 0.000 1.000 455 G CA 0.746 45.843 45.100 -0.006 0.000 0.751 455 G HN 0.883 nan 8.290 nan 0.000 0.515 456 N N -0.529 118.169 118.700 -0.003 0.000 2.447 456 N HA 0.370 5.110 4.740 0.000 0.000 0.263 456 N C -0.035 175.456 175.510 -0.032 0.000 1.226 456 N CA 0.295 53.350 53.050 0.008 0.000 0.906 456 N CB 1.317 39.838 38.487 0.057 0.000 1.060 456 N HN 0.129 nan 8.380 nan 0.000 0.468 457 V N 4.190 124.099 119.914 -0.009 0.000 2.409 457 V HA 0.334 4.454 4.120 0.000 0.000 0.290 457 V C -0.067 176.025 176.094 -0.003 0.000 1.017 457 V CA -0.709 61.580 62.300 -0.019 0.000 0.841 457 V CB 0.867 32.683 31.823 -0.012 0.000 1.003 457 V HN 0.437 nan 8.190 nan 0.000 0.426 458 L N 3.841 125.057 121.223 -0.012 0.000 2.334 458 L HA 0.791 5.131 4.340 0.000 0.000 0.275 458 L C 0.099 176.969 176.870 -0.001 0.000 1.036 458 L CA -0.189 54.656 54.840 0.008 0.000 0.807 458 L CB 1.978 44.049 42.059 0.020 0.000 1.231 458 L HN 0.526 nan 8.230 nan 0.000 0.438 459 T N 0.539 115.096 114.554 0.005 0.000 2.933 459 T HA 0.623 4.973 4.350 0.000 0.000 0.305 459 T C 0.108 174.808 174.700 0.000 0.000 1.092 459 T CA 0.308 62.407 62.100 -0.002 0.000 1.008 459 T CB 2.016 70.881 68.868 -0.004 0.000 1.102 459 T HN 1.086 nan 8.240 nan 0.000 0.469 460 G N 2.261 111.057 108.800 -0.007 0.000 2.575 460 G HA2 -0.228 3.732 3.960 0.000 0.000 0.267 460 G HA3 -0.228 3.732 3.960 0.000 0.000 0.267 460 G C -0.165 174.734 174.900 -0.002 0.000 1.264 460 G CA -0.125 44.970 45.100 -0.008 0.000 0.935 460 G HN 0.914 nan 8.290 nan 0.000 0.568 461 T N 0.904 115.458 114.554 -0.001 0.000 2.729 461 T HA 0.505 4.855 4.350 0.000 0.000 0.296 461 T C 0.105 174.815 174.700 0.017 0.000 0.928 461 T CA 0.012 62.115 62.100 0.005 0.000 1.045 461 T CB 1.156 70.024 68.868 -0.000 0.000 0.902 461 T HN 0.889 nan 8.240 nan 0.000 0.500 462 V N 4.217 124.147 119.914 0.027 0.000 2.487 462 V HA 0.498 4.618 4.120 0.000 0.000 0.298 462 V C 0.244 176.368 176.094 0.050 0.000 1.028 462 V CA -0.717 61.608 62.300 0.043 0.000 0.860 462 V CB 2.143 34.000 31.823 0.057 0.000 0.991 462 V HN 0.864 nan 8.190 nan 0.000 0.427 463 T N 6.023 120.607 114.554 0.049 0.000 2.856 463 T HA 0.687 5.038 4.350 0.000 0.000 0.283 463 T C -0.481 174.256 174.700 0.061 0.000 1.008 463 T CA -0.251 61.878 62.100 0.048 0.000 0.997 463 T CB 1.288 70.178 68.868 0.036 0.000 0.992 463 T HN 0.413 nan 8.240 nan 0.000 0.454 464 I N 2.853 123.458 120.570 0.058 0.000 2.411 464 I HA 0.341 4.511 4.170 0.000 0.000 0.284 464 I C 0.093 176.257 176.117 0.080 0.000 1.012 464 I CA -0.588 60.762 61.300 0.085 0.000 1.119 464 I CB 1.510 39.530 38.000 0.033 0.000 1.261 464 I HN 0.460 nan 8.210 nan 0.000 0.448 465 E N 4.576 124.823 120.200 0.078 0.000 2.179 465 E HA 0.269 4.620 4.350 0.000 0.000 0.275 465 E C -0.676 175.928 176.600 0.007 0.000 0.945 465 E CA -0.579 55.842 56.400 0.034 0.000 0.792 465 E CB 2.234 31.932 29.700 -0.003 0.000 1.125 465 E HN 0.403 nan 8.360 nan 0.000 0.397 466 N N 1.363 120.069 118.700 0.009 0.000 2.844 466 N HA 0.102 4.842 4.740 0.000 0.000 0.268 466 N C -0.020 175.469 175.510 -0.035 0.000 1.574 466 N CA 0.016 53.055 53.050 -0.019 0.000 0.838 466 N CB 0.606 39.117 38.487 0.040 0.000 1.177 466 N HN 0.210 nan 8.380 nan 0.000 0.495 467 T N -0.758 113.762 114.554 -0.057 0.000 2.915 467 T HA -0.153 4.197 4.350 0.000 0.000 0.269 467 T C 1.257 175.938 174.700 -0.033 0.000 1.071 467 T CA 1.448 63.527 62.100 -0.036 0.000 1.132 467 T CB -0.206 68.635 68.868 -0.044 0.000 0.878 467 T HN 0.606 nan 8.240 nan 0.000 0.479 468 D N 1.515 121.883 120.400 -0.053 0.000 2.106 468 D HA -0.148 4.492 4.640 0.000 0.000 0.191 468 D C 1.471 177.763 176.300 -0.013 0.000 0.997 468 D CA 1.517 55.493 54.000 -0.039 0.000 0.834 468 D CB -0.651 40.117 40.800 -0.054 0.000 0.956 468 D HN 0.389 nan 8.370 nan 0.000 0.448 469 S N -0.171 115.524 115.700 -0.008 0.000 4.141 469 S HA -0.278 4.192 4.470 0.000 0.000 0.254 469 S C 1.610 176.223 174.600 0.021 0.000 1.857 469 S CA 1.623 59.830 58.200 0.011 0.000 4.231 469 S CB -1.939 61.278 63.200 0.028 0.000 0.219 469 S HN 0.818 nan 8.310 nan 0.000 0.454 470 A N 1.001 123.835 122.820 0.023 0.000 2.194 470 A HA 0.279 4.599 4.320 0.000 0.000 0.220 470 A C 0.774 178.373 177.584 0.025 0.000 1.162 470 A CA 1.852 53.904 52.037 0.025 0.000 0.674 470 A CB -0.283 18.728 19.000 0.019 0.000 0.789 470 A HN 0.730 nan 8.150 nan 0.000 0.470 471 S N -1.025 114.689 115.700 0.023 0.000 2.594 471 S HA 0.587 5.057 4.470 0.000 0.000 0.296 471 S C -0.196 174.433 174.600 0.048 0.000 1.124 471 S CA -0.257 57.963 58.200 0.034 0.000 1.011 471 S CB 1.657 64.877 63.200 0.034 0.000 1.016 471 S HN 0.714 nan 8.310 nan 0.000 0.485 472 A N 3.013 125.862 122.820 0.048 0.000 2.505 472 A HA 0.280 4.600 4.320 0.000 0.000 0.271 472 A C -0.124 177.530 177.584 0.117 0.000 1.112 472 A CA -0.081 51.987 52.037 0.052 0.000 0.781 472 A CB -0.677 18.337 19.000 0.025 0.000 1.059 472 A HN 0.876 nan 8.150 nan 0.000 0.508 473 F N 5.138 125.060 119.950 -0.047 0.000 2.512 473 F HA 0.326 4.853 4.527 0.001 0.000 0.350 473 F C -0.087 175.686 175.800 -0.045 0.000 1.212 473 F CA -0.586 57.388 58.000 -0.043 0.000 1.099 473 F CB 0.239 39.206 39.000 -0.055 0.000 1.238 473 F HN 0.292 nan 8.300 nan 0.000 0.600 474 V N 8.231 128.055 119.914 -0.149 0.000 2.427 474 V HA 0.082 4.202 4.120 0.000 0.000 0.268 474 V C 0.643 176.474 176.094 -0.438 0.000 1.046 474 V CA -0.483 61.667 62.300 -0.249 0.000 0.970 474 V CB 0.707 32.504 31.823 -0.044 0.000 1.001 474 V HN 0.547 nan 8.190 nan 0.000 0.476 475 I N 8.009 128.262 120.570 -0.528 0.000 2.556 475 I HA 0.195 4.365 4.170 0.000 0.000 0.284 475 I C -1.871 174.154 176.117 -0.154 0.000 1.114 475 I CA -1.468 59.575 61.300 -0.429 0.000 1.418 475 I CB 0.781 38.579 38.000 -0.337 0.000 1.394 475 I HN 0.421 nan 8.210 nan 0.000 0.552 476 P HA -0.002 nan 4.420 nan 0.000 0.269 476 P C -0.961 176.332 177.300 -0.013 0.000 1.217 476 P CA -0.105 62.976 63.100 -0.031 0.000 0.783 476 P CB 0.416 32.113 31.700 -0.005 0.000 0.898 477 D N 0.050 120.443 120.400 -0.011 0.000 2.357 477 D HA 0.303 4.944 4.640 0.000 0.000 0.242 477 D C 1.574 177.876 176.300 0.002 0.000 1.153 477 D CA 1.025 55.023 54.000 -0.004 0.000 0.918 477 D CB -0.125 40.665 40.800 -0.017 0.000 1.181 477 D HN 0.617 nan 8.370 nan 0.000 0.435 478 G N 0.250 109.053 108.800 0.006 0.000 2.205 478 G HA2 -0.263 3.697 3.960 0.000 0.000 0.269 478 G HA3 -0.263 3.697 3.960 0.000 0.000 0.269 478 G C 0.640 175.546 174.900 0.011 0.000 0.977 478 G CA 0.688 45.792 45.100 0.005 0.000 0.652 478 G HN 0.864 nan 8.290 nan 0.000 0.539 479 A N -0.497 122.332 122.820 0.017 0.000 2.583 479 A HA 0.483 4.803 4.320 0.000 0.000 0.231 479 A C 0.621 178.220 177.584 0.025 0.000 1.065 479 A CA 1.173 53.224 52.037 0.024 0.000 0.760 479 A CB 0.212 19.229 19.000 0.028 0.000 1.001 479 A HN 0.602 nan 8.150 nan 0.000 0.509 480 K N 1.102 121.518 120.400 0.028 0.000 2.578 480 K HA 0.504 4.824 4.320 0.000 0.000 0.250 480 K C -1.633 174.987 176.600 0.032 0.000 0.955 480 K CA -0.097 56.205 56.287 0.024 0.000 0.825 480 K CB 1.727 34.236 32.500 0.016 0.000 1.151 480 K HN 0.571 nan 8.250 nan 0.000 0.432 481 L N 3.080 124.326 121.223 0.037 0.000 2.316 481 L HA 0.460 4.800 4.340 0.000 0.000 0.280 481 L C -0.847 176.043 176.870 0.033 0.000 1.006 481 L CA -1.007 53.859 54.840 0.044 0.000 0.836 481 L CB 1.075 43.173 42.059 0.066 0.000 1.221 481 L HN 0.492 nan 8.230 nan 0.000 0.418 482 N N 1.341 120.057 118.700 0.026 0.000 2.370 482 N HA 0.246 4.986 4.740 0.000 0.000 0.303 482 N C -0.612 174.909 175.510 0.018 0.000 1.103 482 N CA -0.720 52.340 53.050 0.017 0.000 0.848 482 N CB 1.007 39.500 38.487 0.011 0.000 1.235 482 N HN 0.369 nan 8.380 nan 0.000 0.496 483 D N 0.094 120.502 120.400 0.013 0.000 3.218 483 D HA -0.206 4.434 4.640 0.000 0.000 0.196 483 D C -0.231 176.078 176.300 0.016 0.000 1.258 483 D CA 1.263 55.269 54.000 0.011 0.000 0.628 483 D CB -0.487 40.315 40.800 0.004 0.000 0.955 483 D HN 0.415 nan 8.370 nan 0.000 0.404 484 T N -1.417 113.152 114.554 0.024 0.000 2.778 484 T HA 0.524 4.874 4.350 0.000 0.000 0.293 484 T C -0.813 173.908 174.700 0.035 0.000 1.144 484 T CA -0.461 61.656 62.100 0.028 0.000 1.010 484 T CB 1.947 70.835 68.868 0.033 0.000 1.325 484 T HN -0.119 nan 8.240 nan 0.000 0.515 485 T N 2.067 116.642 114.554 0.035 0.000 2.991 485 T HA 0.672 5.022 4.350 0.000 0.000 0.347 485 T C -0.383 174.346 174.700 0.049 0.000 1.122 485 T CA -0.348 61.775 62.100 0.038 0.000 1.062 485 T CB 0.315 69.195 68.868 0.021 0.000 1.043 485 T HN 0.823 nan 8.240 nan 0.000 0.491 486 A N 3.196 126.069 122.820 0.088 0.000 2.331 486 A HA 0.829 5.149 4.320 0.000 0.000 0.283 486 A C 0.449 178.128 177.584 0.159 0.000 1.142 486 A CA -0.471 51.651 52.037 0.141 0.000 0.812 486 A CB 0.321 19.443 19.000 0.204 0.000 1.074 486 A HN 0.850 nan 8.150 nan 0.000 0.497 487 S N 2.066 117.758 115.700 -0.013 0.000 2.656 487 S HA 0.823 5.293 4.470 0.000 0.000 0.273 487 S C -3.049 171.053 174.600 -0.830 0.000 1.168 487 S CA -1.064 56.886 58.200 -0.416 0.000 0.817 487 S CB 1.063 64.121 63.200 -0.236 0.000 1.146 487 S HN 0.630 nan 8.310 nan 0.000 0.475 488 P HA 0.000 nan 4.420 nan 0.000 0.216 488 P CA 0.000 62.624 63.100 -0.793 0.000 0.800 488 P CB 0.000 31.287 31.700 -0.689 0.000 0.726