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 2pkf_1_B DATA FIRST_RESID -9 DATA SEQUENCE GTEDLYFQXH MTIAVTGSIA TDHLMRFPGR FSEQLLPEHL HKVSLSFLVD DATA SEQUENCE DLVMHRGGVA GNMAFAIGVL GGEVALVGAA GADFADYRDW LKARGVNCDH DATA SEQUENCE VLISETAHTA RFTCTTDVDM AQIASFYPGA MSEARNIKLA DVVSAIGKPE DATA SEQUENCE LVIIGANDPE AMFLHTEECR KLGLAFAADP SQQLARLSGE EIRRLVNGAA DATA SEQUENCE YLFTNDYEWD LLLSKTGWSE ADVMAQIDLR VTTLGPKGVD LVEPDGTTIH DATA SEQUENCE VGVVPETSQT DPTGVGDAFR AGFLTGRSAG LGLERSAQLG SLVAVLVLES DATA SEQUENCE TGTQEWQWDY EAAASRLAGA YGEHAAAEIV AVLA 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 -9 G HA2 0.000 nan 3.960 nan 0.000 0.244 -9 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -9 G C 0.000 174.951 174.900 0.086 0.000 0.946 -9 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 -8 T N -2.209 112.359 114.554 0.024 0.000 2.945 -8 T HA 0.594 4.945 4.350 0.002 0.000 0.286 -8 T C 0.827 175.676 174.700 0.247 0.000 1.025 -8 T CA -0.553 61.635 62.100 0.147 0.000 1.039 -8 T CB 2.474 71.393 68.868 0.084 0.000 1.068 -8 T HN -0.030 nan 8.240 nan 0.000 0.497 -7 E N 0.527 120.915 120.200 0.312 0.000 2.347 -7 E HA -0.034 4.317 4.350 0.002 0.000 0.196 -7 E C 1.579 178.371 176.600 0.320 0.000 1.008 -7 E CA 0.750 57.395 56.400 0.409 0.000 0.852 -7 E CB -0.154 29.708 29.700 0.270 0.000 0.783 -7 E HN 0.802 nan 8.360 nan 0.000 0.505 -6 D N -0.064 120.450 120.400 0.191 0.000 2.378 -6 D HA -0.112 4.528 4.640 0.002 0.000 0.227 -6 D C 1.292 177.657 176.300 0.108 0.000 1.012 -6 D CA 0.524 54.611 54.000 0.145 0.000 0.905 -6 D CB 0.052 40.911 40.800 0.098 0.000 0.895 -6 D HN 0.271 nan 8.370 nan 0.000 0.532 -5 L N -1.665 119.603 121.223 0.075 0.000 2.685 -5 L HA 0.162 4.502 4.340 0.002 0.000 0.235 -5 L C 1.823 178.642 176.870 -0.085 0.000 1.070 -5 L CA -0.210 54.610 54.840 -0.032 0.000 0.888 -5 L CB -0.046 41.944 42.059 -0.114 0.000 1.203 -5 L HN -0.165 nan 8.230 nan 0.000 0.499 -4 Y N -0.221 120.074 120.300 -0.009 0.000 2.274 -4 Y HA -0.085 4.466 4.550 0.001 0.000 0.290 -4 Y C 0.293 175.937 175.900 -0.427 0.000 1.145 -4 Y CA 0.990 58.987 58.100 -0.170 0.000 1.203 -4 Y CB 0.186 38.605 38.460 -0.069 0.000 0.984 -4 Y HN -0.059 nan 8.280 nan 0.000 0.533 -3 F N -0.263 119.775 119.950 0.146 0.000 2.518 -3 F HA 0.418 4.946 4.527 0.001 0.000 0.323 -3 F C -0.215 175.605 175.800 0.034 0.000 1.129 -3 F CA -1.077 56.964 58.000 0.069 0.000 0.920 -3 F CB 1.559 40.592 39.000 0.054 0.000 1.160 -3 F HN -0.241 nan 8.300 nan 0.000 0.440 1 M N 1.827 121.477 119.600 0.082 0.000 2.246 1 M HA 0.108 4.588 4.480 0.002 0.000 0.350 1 M C -0.033 176.298 176.300 0.052 0.000 1.406 1 M CA 1.061 56.395 55.300 0.057 0.000 1.089 1 M CB 0.457 33.074 32.600 0.029 0.000 1.782 1 M HN 0.186 nan 8.290 nan 0.000 0.457 2 T N 4.945 119.526 114.554 0.045 0.000 2.863 2 T HA 0.570 4.921 4.350 0.002 0.000 0.285 2 T C -0.222 174.493 174.700 0.026 0.000 1.009 2 T CA -0.613 61.509 62.100 0.036 0.000 0.989 2 T CB 1.377 70.268 68.868 0.038 0.000 1.004 2 T HN 0.477 nan 8.240 nan 0.000 0.455 3 I N 2.454 123.035 120.570 0.020 0.000 2.342 3 I HA 0.501 4.672 4.170 0.002 0.000 0.291 3 I C 0.486 176.614 176.117 0.019 0.000 1.010 3 I CA -0.611 60.702 61.300 0.022 0.000 1.308 3 I CB 0.986 38.992 38.000 0.010 0.000 1.400 3 I HN 0.657 nan 8.210 nan 0.000 0.488 4 A N 7.023 129.854 122.820 0.019 0.000 2.260 4 A HA 0.645 4.966 4.320 0.002 0.000 0.308 4 A C -0.484 177.107 177.584 0.011 0.000 1.254 4 A CA -0.449 51.589 52.037 0.002 0.000 0.874 4 A CB 0.714 19.695 19.000 -0.032 0.000 1.153 4 A HN 0.474 nan 8.150 nan 0.000 0.527 5 V N 3.561 123.484 119.914 0.014 0.000 2.328 5 V HA 0.478 4.599 4.120 0.002 0.000 0.278 5 V C 0.645 176.748 176.094 0.015 0.000 1.021 5 V CA -0.112 62.203 62.300 0.026 0.000 0.838 5 V CB 1.036 32.884 31.823 0.042 0.000 0.999 5 V HN 1.027 nan 8.190 nan 0.000 0.447 6 T N 1.755 116.319 114.554 0.017 0.000 2.902 6 T HA 0.930 5.281 4.350 0.002 0.000 0.283 6 T C 0.149 174.894 174.700 0.075 0.000 1.009 6 T CA 0.149 62.265 62.100 0.026 0.000 1.051 6 T CB 1.884 70.750 68.868 -0.004 0.000 0.999 6 T HN 1.519 nan 8.240 nan 0.000 0.474 7 G N 0.632 109.483 108.800 0.084 0.000 2.362 7 G HA2 0.334 4.295 3.960 0.002 0.000 0.288 7 G HA3 0.334 4.295 3.960 0.002 0.000 0.288 7 G C -0.485 174.448 174.900 0.056 0.000 1.305 7 G CA -0.376 44.766 45.100 0.069 0.000 0.910 7 G HN 1.270 nan 8.290 nan 0.000 0.518 8 S N -0.878 114.856 115.700 0.058 0.000 2.549 8 S HA 0.531 5.002 4.470 0.002 0.000 0.286 8 S C 0.242 174.898 174.600 0.094 0.000 1.314 8 S CA -0.080 58.163 58.200 0.073 0.000 1.062 8 S CB -0.219 63.028 63.200 0.078 0.000 0.865 8 S HN 0.688 nan 8.310 nan 0.000 0.498 9 I N 3.616 124.240 120.570 0.090 0.000 2.436 9 I HA 0.715 4.886 4.170 0.002 0.000 0.289 9 I C 0.058 176.308 176.117 0.223 0.000 1.010 9 I CA -0.490 60.883 61.300 0.122 0.000 1.098 9 I CB 1.681 39.640 38.000 -0.068 0.000 1.266 9 I HN 0.842 nan 8.210 nan 0.000 0.434 10 A N 3.648 126.685 122.820 0.362 0.000 2.599 10 A HA 0.902 5.223 4.320 0.002 0.000 0.290 10 A C -0.665 177.174 177.584 0.424 0.000 1.101 10 A CA -0.558 51.707 52.037 0.380 0.000 0.674 10 A CB 2.002 21.227 19.000 0.376 0.000 1.277 10 A HN 0.632 nan 8.150 nan 0.000 0.419 11 T N -1.382 113.396 114.554 0.372 0.000 2.916 11 T HA 0.738 5.089 4.350 0.002 0.000 0.292 11 T C -1.596 173.340 174.700 0.393 0.000 1.055 11 T CA -0.619 61.671 62.100 0.317 0.000 1.009 11 T CB 1.785 70.831 68.868 0.297 0.000 1.118 11 T HN 0.374 nan 8.240 nan 0.000 0.497 12 D N 0.898 121.519 120.400 0.369 0.000 2.308 12 D HA 0.355 4.996 4.640 0.002 0.000 0.242 12 D C -0.602 175.902 176.300 0.340 0.000 1.059 12 D CA -0.313 53.949 54.000 0.436 0.000 0.830 12 D CB 0.824 41.880 40.800 0.427 0.000 1.161 12 D HN 0.600 nan 8.370 nan 0.000 0.494 13 H N 2.524 121.630 119.070 0.061 0.000 2.595 13 H HA 0.379 4.936 4.556 0.002 0.000 0.313 13 H C -0.416 174.886 175.328 -0.043 0.000 1.023 13 H CA -0.628 55.399 56.048 -0.035 0.000 1.218 13 H CB 1.361 31.094 29.762 -0.048 0.000 1.403 13 H HN 0.132 nan 8.280 nan 0.000 0.477 14 L N 4.871 126.105 121.223 0.019 0.000 2.305 14 L HA 0.465 4.806 4.340 0.002 0.000 0.284 14 L C -0.288 176.586 176.870 0.007 0.000 1.013 14 L CA -0.347 54.509 54.840 0.027 0.000 0.819 14 L CB 1.550 43.632 42.059 0.038 0.000 1.227 14 L HN 0.474 nan 8.230 nan 0.000 0.417 15 M N 3.332 122.953 119.600 0.034 0.000 2.456 15 M HA 0.507 4.988 4.480 0.002 0.000 0.324 15 M C -0.508 175.837 176.300 0.075 0.000 1.124 15 M CA -0.468 54.861 55.300 0.048 0.000 0.959 15 M CB 2.849 35.487 32.600 0.063 0.000 1.692 15 M HN 0.461 nan 8.290 nan 0.000 0.444 16 R N 2.052 122.596 120.500 0.073 0.000 2.338 16 R HA 0.454 4.795 4.340 0.002 0.000 0.317 16 R C -1.846 174.538 176.300 0.140 0.000 0.968 16 R CA -0.420 55.722 56.100 0.071 0.000 0.849 16 R CB 1.004 31.318 30.300 0.024 0.000 1.128 16 R HN 0.607 nan 8.270 nan 0.000 0.448 17 F N 8.029 127.934 119.950 -0.074 0.000 2.385 17 F HA 0.455 4.983 4.527 0.002 0.000 0.360 17 F C -1.775 173.941 175.800 -0.141 0.000 1.122 17 F CA -3.099 54.848 58.000 -0.089 0.000 1.090 17 F CB 1.644 40.546 39.000 -0.164 0.000 1.150 17 F HN 0.534 nan 8.300 nan 0.000 0.472 18 P HA 0.048 nan 4.420 nan 0.000 0.226 18 P C 0.666 177.547 177.300 -0.699 0.000 1.153 18 P CA 0.769 63.585 63.100 -0.473 0.000 0.777 18 P CB 0.138 31.668 31.700 -0.283 0.000 0.794 19 G N -0.142 107.792 108.800 -1.443 0.000 2.641 19 G HA2 0.417 4.378 3.960 0.002 0.000 0.239 19 G HA3 0.417 4.378 3.960 0.002 0.000 0.239 19 G C -0.473 174.037 174.900 -0.649 0.000 1.402 19 G CA -0.615 43.859 45.100 -1.042 0.000 1.046 19 G HN -0.082 nan 8.290 nan 0.000 0.565 20 R N -0.474 119.934 120.500 -0.153 0.000 2.439 20 R HA 0.291 4.632 4.340 0.002 0.000 0.310 20 R C 0.394 176.873 176.300 0.298 0.000 0.955 20 R CA -0.698 55.396 56.100 -0.011 0.000 0.853 20 R CB 1.429 31.729 30.300 -0.000 0.000 1.171 20 R HN 0.381 nan 8.270 nan 0.000 0.449 21 F N 0.816 120.901 119.950 0.226 0.000 2.202 21 F HA -0.238 4.290 4.527 0.002 0.000 0.301 21 F C 2.602 178.510 175.800 0.180 0.000 1.082 21 F CA 1.658 59.754 58.000 0.161 0.000 1.313 21 F CB -0.697 38.287 39.000 -0.026 0.000 1.024 21 F HN 0.508 nan 8.300 nan 0.000 0.495 22 S N -0.164 115.716 115.700 0.299 0.000 2.440 22 S HA -0.220 4.251 4.470 0.002 0.000 0.238 22 S C 1.617 176.320 174.600 0.172 0.000 1.010 22 S CA 1.356 59.673 58.200 0.194 0.000 0.972 22 S CB -0.753 62.522 63.200 0.124 0.000 0.774 22 S HN 0.563 nan 8.310 nan 0.000 0.501 23 E N 0.904 121.222 120.200 0.197 0.000 2.418 23 E HA -0.038 4.313 4.350 0.002 0.000 0.197 23 E C 1.668 178.362 176.600 0.156 0.000 1.026 23 E CA 0.752 57.247 56.400 0.158 0.000 0.862 23 E CB -0.087 29.708 29.700 0.159 0.000 0.799 23 E HN 0.728 nan 8.360 nan 0.000 0.518 24 Q N -0.076 119.840 119.800 0.194 0.000 2.194 24 Q HA 0.191 4.532 4.340 0.002 0.000 0.214 24 Q C 0.097 176.162 176.000 0.108 0.000 0.838 24 Q CA -0.109 55.777 55.803 0.137 0.000 0.972 24 Q CB 0.772 29.599 28.738 0.148 0.000 1.131 24 Q HN 0.181 nan 8.270 nan 0.000 0.498 25 L N 2.209 123.506 121.223 0.124 0.000 2.512 25 L HA 0.261 4.602 4.340 0.002 0.000 0.247 25 L C -0.713 176.203 176.870 0.076 0.000 1.204 25 L CA -0.438 54.457 54.840 0.091 0.000 1.153 25 L CB -0.017 42.102 42.059 0.099 0.000 1.415 25 L HN 0.047 nan 8.230 nan 0.000 0.406 26 L N 3.026 124.292 121.223 0.071 0.000 2.436 26 L HA 0.377 4.718 4.340 0.002 0.000 0.265 26 L C -1.579 175.338 176.870 0.079 0.000 1.168 26 L CA -1.182 53.701 54.840 0.073 0.000 0.815 26 L CB -0.114 41.987 42.059 0.071 0.000 1.109 26 L HN 0.202 nan 8.230 nan 0.000 0.462 27 P HA 0.121 nan 4.420 nan 0.000 0.272 27 P C -0.275 177.080 177.300 0.092 0.000 1.230 27 P CA -0.184 62.956 63.100 0.067 0.000 0.788 27 P CB 0.923 32.654 31.700 0.053 0.000 0.949 28 E N -1.008 119.215 120.200 0.038 0.000 4.252 28 E HA -0.210 4.141 4.350 0.002 0.000 0.373 28 E C -0.057 176.365 176.600 -0.297 0.000 0.570 28 E CA 1.030 57.380 56.400 -0.084 0.000 1.570 28 E CB -1.480 28.192 29.700 -0.046 0.000 1.887 28 E HN 0.691 nan 8.360 nan 0.000 0.407 29 H N -0.613 118.497 119.070 0.067 0.000 2.665 29 H HA 0.314 4.871 4.556 0.001 0.000 0.248 29 H C 1.075 176.438 175.328 0.059 0.000 1.175 29 H CA -0.126 55.964 56.048 0.071 0.000 0.952 29 H CB 0.386 30.171 29.762 0.039 0.000 1.883 29 H HN -0.006 nan 8.280 nan 0.000 0.623 30 L N -0.236 121.044 121.223 0.095 0.000 2.549 30 L HA -0.109 4.232 4.340 0.002 0.000 0.229 30 L C 1.088 177.885 176.870 -0.122 0.000 1.158 30 L CA 1.025 55.851 54.840 -0.024 0.000 0.842 30 L CB -0.198 41.806 42.059 -0.090 0.000 0.952 30 L HN 0.482 nan 8.230 nan 0.000 0.452 31 H N -0.887 118.195 119.070 0.020 0.000 2.547 31 H HA 0.110 4.667 4.556 0.001 0.000 0.266 31 H C 0.606 175.947 175.328 0.022 0.000 0.988 31 H CA 0.445 56.501 56.048 0.013 0.000 1.147 31 H CB 0.222 29.983 29.762 -0.002 0.000 1.365 31 H HN 0.056 nan 8.280 nan 0.000 0.589 32 K N 1.274 121.741 120.400 0.112 0.000 2.896 32 K HA 0.164 4.485 4.320 0.002 0.000 0.228 32 K C -0.940 175.679 176.600 0.031 0.000 1.151 32 K CA -0.337 55.987 56.287 0.063 0.000 1.035 32 K CB 0.623 33.164 32.500 0.070 0.000 1.263 32 K HN 0.079 nan 8.250 nan 0.000 0.574 33 V N -0.693 119.220 119.914 -0.002 0.000 3.051 33 V HA 0.432 4.553 4.120 0.002 0.000 0.306 33 V C 0.110 176.171 176.094 -0.055 0.000 1.083 33 V CA -0.185 62.100 62.300 -0.026 0.000 1.104 33 V CB 1.593 33.390 31.823 -0.042 0.000 1.027 33 V HN 0.528 nan 8.190 nan 0.000 0.483 34 S N 3.966 119.618 115.700 -0.081 0.000 2.216 34 S HA 0.516 4.987 4.470 0.002 0.000 0.156 34 S C -0.647 173.840 174.600 -0.189 0.000 1.665 34 S CA -0.704 57.424 58.200 -0.120 0.000 1.262 34 S CB -0.511 62.631 63.200 -0.096 0.000 1.207 34 S HN 0.705 nan 8.310 nan 0.000 0.427 35 L N 2.364 123.425 121.223 -0.270 0.000 2.371 35 L HA 0.627 4.967 4.340 0.002 0.000 0.272 35 L C 0.436 176.865 176.870 -0.735 0.000 1.124 35 L CA -0.475 54.067 54.840 -0.497 0.000 0.816 35 L CB 1.548 43.291 42.059 -0.526 0.000 1.129 35 L HN 0.485 nan 8.230 nan 0.000 0.448 36 S N 2.352 117.501 115.700 -0.918 0.000 2.736 36 S HA 0.651 5.122 4.470 0.002 0.000 0.285 36 S C -1.192 172.929 174.600 -0.798 0.000 1.163 36 S CA -0.527 57.235 58.200 -0.729 0.000 1.025 36 S CB 0.452 63.452 63.200 -0.333 0.000 1.030 36 S HN 0.312 nan 8.310 nan 0.000 0.486 37 F N 3.938 123.736 119.950 -0.253 0.000 2.449 37 F HA 0.514 5.042 4.527 0.001 0.000 0.342 37 F C -0.202 175.542 175.800 -0.093 0.000 1.127 37 F CA -1.186 56.556 58.000 -0.429 0.000 0.975 37 F CB 1.383 39.962 39.000 -0.703 0.000 1.146 37 F HN 0.418 nan 8.300 nan 0.000 0.444 38 L N 6.113 127.506 121.223 0.284 0.000 2.342 38 L HA 0.516 4.857 4.340 0.002 0.000 0.285 38 L C -0.221 176.880 176.870 0.385 0.000 1.095 38 L CA -0.343 54.659 54.840 0.270 0.000 0.843 38 L CB -0.006 42.190 42.059 0.228 0.000 1.201 38 L HN 0.454 nan 8.230 nan 0.000 0.445 39 V N 2.063 122.137 119.914 0.267 0.000 2.837 39 V HA 0.620 4.741 4.120 0.002 0.000 0.310 39 V C 0.252 176.429 176.094 0.139 0.000 1.059 39 V CA -0.152 62.297 62.300 0.248 0.000 1.004 39 V CB 1.652 33.593 31.823 0.196 0.000 1.045 39 V HN 0.813 nan 8.190 nan 0.000 0.465 40 D N -0.595 119.864 120.400 0.099 0.000 2.503 40 D HA 0.283 4.924 4.640 0.002 0.000 0.218 40 D C -0.291 176.024 176.300 0.025 0.000 1.183 40 D CA 0.136 54.166 54.000 0.049 0.000 0.827 40 D CB 0.542 41.358 40.800 0.026 0.000 1.034 40 D HN 0.717 nan 8.370 nan 0.000 0.510 41 D N -0.353 120.064 120.400 0.028 0.000 2.803 41 D HA 0.462 5.103 4.640 0.002 0.000 0.218 41 D C -2.146 174.152 176.300 -0.002 0.000 1.245 41 D CA -0.677 53.325 54.000 0.004 0.000 0.821 41 D CB 1.926 42.725 40.800 -0.002 0.000 1.626 41 D HN 0.001 nan 8.370 nan 0.000 0.487 42 L N 3.711 124.914 121.223 -0.033 0.000 2.439 42 L HA 0.733 5.074 4.340 0.002 0.000 0.270 42 L C -1.962 174.834 176.870 -0.123 0.000 0.972 42 L CA -0.577 54.226 54.840 -0.061 0.000 0.836 42 L CB 1.807 43.833 42.059 -0.055 0.000 1.255 42 L HN 0.293 nan 8.230 nan 0.000 0.404 43 V N 6.070 125.880 119.914 -0.174 0.000 2.540 43 V HA 0.563 4.684 4.120 0.002 0.000 0.302 43 V C -0.117 175.719 176.094 -0.429 0.000 1.035 43 V CA -0.410 61.712 62.300 -0.297 0.000 0.873 43 V CB 1.833 33.471 31.823 -0.309 0.000 0.992 43 V HN 0.797 nan 8.190 nan 0.000 0.428 44 M N 5.174 124.481 119.600 -0.488 0.000 2.181 44 M HA 0.536 5.017 4.480 0.002 0.000 0.323 44 M C -1.197 174.833 176.300 -0.451 0.000 1.004 44 M CA -0.489 54.496 55.300 -0.525 0.000 0.941 44 M CB 1.347 33.583 32.600 -0.607 0.000 1.579 44 M HN 0.613 nan 8.290 nan 0.000 0.427 45 H N 2.891 121.851 119.070 -0.183 0.000 2.466 45 H HA 0.462 5.019 4.556 0.001 0.000 0.338 45 H C -0.529 174.659 175.328 -0.233 0.000 1.091 45 H CA -0.513 55.414 56.048 -0.203 0.000 1.207 45 H CB 1.259 30.971 29.762 -0.085 0.000 1.466 45 H HN 0.532 nan 8.280 nan 0.000 0.493 46 R N 1.320 121.631 120.500 -0.316 0.000 2.390 46 R HA 0.507 4.848 4.340 0.002 0.000 0.291 46 R C 0.514 176.701 176.300 -0.188 0.000 1.070 46 R CA -0.172 55.604 56.100 -0.539 0.000 1.014 46 R CB 1.081 30.639 30.300 -1.236 0.000 1.007 46 R HN 0.839 nan 8.270 nan 0.000 0.466 47 G N 0.014 108.866 108.800 0.088 0.000 2.694 47 G HA2 0.534 4.495 3.960 0.002 0.000 0.246 47 G HA3 0.534 4.495 3.960 0.002 0.000 0.246 47 G C -0.726 174.370 174.900 0.325 0.000 1.205 47 G CA -0.278 44.949 45.100 0.210 0.000 0.891 47 G HN 0.841 nan 8.290 nan 0.000 0.515 48 G N -1.976 106.957 108.800 0.221 0.000 2.879 48 G HA2 0.238 4.199 3.960 0.002 0.000 0.686 48 G HA3 0.238 4.199 3.960 0.002 0.000 0.686 48 G C 0.966 175.960 174.900 0.156 0.000 1.115 48 G CA 0.298 45.509 45.100 0.186 0.000 0.770 48 G HN 2.056 nan 8.290 nan 0.000 0.601 49 V N -0.078 119.898 119.914 0.104 0.000 2.324 49 V HA 0.038 4.159 4.120 0.002 0.000 0.250 49 V C 3.002 179.160 176.094 0.107 0.000 1.060 49 V CA 2.877 65.229 62.300 0.087 0.000 1.042 49 V CB -1.376 30.479 31.823 0.053 0.000 0.650 49 V HN 2.432 nan 8.190 nan 0.000 0.450 50 A N 1.211 124.094 122.820 0.106 0.000 1.897 50 A HA 0.135 4.456 4.320 0.002 0.000 0.215 50 A C 2.420 180.096 177.584 0.154 0.000 1.181 50 A CA 1.770 53.868 52.037 0.103 0.000 0.620 50 A CB -1.486 17.557 19.000 0.072 0.000 0.821 50 A HN 0.717 nan 8.150 nan 0.000 0.443 51 G N 0.300 109.225 108.800 0.207 0.000 2.446 51 G HA2 -0.292 3.669 3.960 0.002 0.000 0.217 51 G HA3 -0.292 3.669 3.960 0.002 0.000 0.217 51 G C 1.405 176.534 174.900 0.381 0.000 1.168 51 G CA 1.149 46.451 45.100 0.337 0.000 0.771 51 G HN 0.523 nan 8.290 nan 0.000 0.551 52 N N 0.475 119.360 118.700 0.308 0.000 2.084 52 N HA -0.062 4.679 4.740 0.002 0.000 0.190 52 N C 2.325 178.031 175.510 0.327 0.000 1.030 52 N CA 1.190 54.427 53.050 0.313 0.000 0.849 52 N CB -0.403 38.213 38.487 0.215 0.000 1.012 52 N HN 0.324 nan 8.380 nan 0.000 0.423 53 M N 0.341 120.066 119.600 0.208 0.000 2.132 53 M HA -0.031 4.450 4.480 0.002 0.000 0.263 53 M C 2.218 178.609 176.300 0.152 0.000 1.065 53 M CA 1.301 56.685 55.300 0.140 0.000 1.122 53 M CB -0.240 32.391 32.600 0.051 0.000 1.365 53 M HN 0.146 nan 8.290 nan 0.000 0.411 54 A N 0.224 123.149 122.820 0.175 0.000 1.902 54 A HA -0.203 4.117 4.320 0.002 0.000 0.217 54 A C 2.000 179.689 177.584 0.175 0.000 1.181 54 A CA 1.399 53.525 52.037 0.148 0.000 0.623 54 A CB -1.064 18.028 19.000 0.153 0.000 0.818 54 A HN 0.518 nan 8.150 nan 0.000 0.443 55 F N 1.137 121.172 119.950 0.142 0.000 2.065 55 F HA -0.202 4.326 4.527 0.001 0.000 0.298 55 F C 2.508 178.355 175.800 0.077 0.000 1.112 55 F CA 1.714 59.781 58.000 0.112 0.000 1.212 55 F CB -0.472 38.661 39.000 0.222 0.000 0.975 55 F HN 0.251 nan 8.300 nan 0.000 0.476 56 A N 0.604 123.593 122.820 0.282 0.000 1.898 56 A HA -0.125 4.196 4.320 0.002 0.000 0.216 56 A C 2.279 179.840 177.584 -0.037 0.000 1.181 56 A CA 1.884 54.072 52.037 0.252 0.000 0.620 56 A CB -1.233 17.998 19.000 0.385 0.000 0.819 56 A HN 0.525 nan 8.150 nan 0.000 0.442 57 I N -0.204 120.342 120.570 -0.040 0.000 2.208 57 I HA -0.221 3.950 4.170 0.002 0.000 0.245 57 I C 2.715 178.734 176.117 -0.162 0.000 1.097 57 I CA 1.175 62.414 61.300 -0.101 0.000 1.363 57 I CB -0.688 37.277 38.000 -0.059 0.000 1.051 57 I HN 0.395 nan 8.210 nan 0.000 0.413 58 G N 0.536 109.228 108.800 -0.181 0.000 2.446 58 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 58 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 58 G C 1.723 176.421 174.900 -0.336 0.000 1.168 58 G CA 0.943 45.904 45.100 -0.232 0.000 0.771 58 G HN 0.244 nan 8.290 nan 0.000 0.551 59 V N 0.982 120.591 119.914 -0.509 0.000 2.392 59 V HA -0.104 4.017 4.120 0.002 0.000 0.249 59 V C 2.702 178.493 176.094 -0.505 0.000 1.059 59 V CA 1.358 63.313 62.300 -0.575 0.000 1.051 59 V CB -0.313 31.020 31.823 -0.818 0.000 0.658 59 V HN 0.348 nan 8.190 nan 0.000 0.455 60 L N 0.101 121.032 121.223 -0.486 0.000 2.610 60 L HA 0.240 4.581 4.340 0.002 0.000 0.232 60 L C 1.691 178.392 176.870 -0.282 0.000 1.149 60 L CA 0.861 55.382 54.840 -0.532 0.000 0.872 60 L CB -0.489 41.286 42.059 -0.473 0.000 0.992 60 L HN 0.562 nan 8.230 nan 0.000 0.447 61 G N -0.291 108.379 108.800 -0.217 0.000 2.141 61 G HA2 -0.203 3.758 3.960 0.002 0.000 0.231 61 G HA3 -0.203 3.758 3.960 0.002 0.000 0.231 61 G C 0.502 175.346 174.900 -0.094 0.000 0.984 61 G CA -0.228 44.797 45.100 -0.126 0.000 0.660 61 G HN 0.504 nan 8.290 nan 0.000 0.525 62 G N -0.616 108.118 108.800 -0.109 0.000 2.537 62 G HA2 0.520 4.481 3.960 0.002 0.000 0.273 62 G HA3 0.520 4.481 3.960 0.002 0.000 0.273 62 G C -0.225 174.647 174.900 -0.047 0.000 1.189 62 G CA -0.382 44.674 45.100 -0.073 0.000 0.881 62 G HN 0.150 nan 8.290 nan 0.000 0.535 63 E N -0.369 119.822 120.200 -0.016 0.000 2.152 63 E HA 0.383 4.733 4.350 0.002 0.000 0.285 63 E C -0.756 175.846 176.600 0.003 0.000 1.043 63 E CA -0.252 56.154 56.400 0.009 0.000 0.839 63 E CB 1.632 31.362 29.700 0.051 0.000 1.069 63 E HN 0.180 nan 8.360 nan 0.000 0.399 64 V N 1.712 121.627 119.914 0.000 0.000 2.851 64 V HA 0.715 4.836 4.120 0.002 0.000 0.307 64 V C -1.553 174.557 176.094 0.026 0.000 1.129 64 V CA -0.616 61.689 62.300 0.009 0.000 0.932 64 V CB 2.057 33.879 31.823 -0.001 0.000 1.024 64 V HN 0.667 nan 8.190 nan 0.000 0.426 65 A N 5.830 128.673 122.820 0.038 0.000 2.330 65 A HA 0.805 5.126 4.320 0.002 0.000 0.313 65 A C -1.139 176.482 177.584 0.061 0.000 1.124 65 A CA -0.570 51.506 52.037 0.066 0.000 0.774 65 A CB 1.379 20.429 19.000 0.083 0.000 1.198 65 A HN 1.228 nan 8.150 nan 0.000 0.465 66 L N 3.595 124.863 121.223 0.076 0.000 2.319 66 L HA 0.591 4.932 4.340 0.002 0.000 0.280 66 L C -0.769 176.124 176.870 0.039 0.000 1.099 66 L CA 0.306 55.182 54.840 0.060 0.000 0.828 66 L CB 1.211 43.319 42.059 0.081 0.000 1.150 66 L HN 0.374 nan 8.230 nan 0.000 0.442 67 V N 6.094 126.012 119.914 0.006 0.000 2.340 67 V HA 0.878 4.999 4.120 0.002 0.000 0.277 67 V C 0.349 176.428 176.094 -0.025 0.000 1.017 67 V CA 0.161 62.451 62.300 -0.016 0.000 0.820 67 V CB 0.413 32.191 31.823 -0.074 0.000 1.028 67 V HN 1.022 nan 8.190 nan 0.000 0.436 68 G N 2.748 111.521 108.800 -0.045 0.000 2.548 68 G HA2 0.775 4.736 3.960 0.002 0.000 0.301 68 G HA3 0.775 4.736 3.960 0.002 0.000 0.301 68 G C -1.442 173.395 174.900 -0.106 0.000 1.349 68 G CA -0.074 45.002 45.100 -0.039 0.000 0.792 68 G HN 0.886 nan 8.290 nan 0.000 0.481 69 A N -1.003 121.759 122.820 -0.097 0.000 2.317 69 A HA 1.023 5.344 4.320 0.002 0.000 0.327 69 A C 0.222 177.704 177.584 -0.169 0.000 1.178 69 A CA 0.373 52.339 52.037 -0.118 0.000 0.817 69 A CB 1.193 20.158 19.000 -0.059 0.000 1.189 69 A HN 2.322 nan 8.150 nan 0.000 0.489 70 A N 1.205 123.902 122.820 -0.206 0.000 2.567 70 A HA 0.933 5.254 4.320 0.002 0.000 0.289 70 A C 0.158 177.717 177.584 -0.042 0.000 1.177 70 A CA -0.139 51.794 52.037 -0.173 0.000 0.694 70 A CB 0.750 19.456 19.000 -0.490 0.000 1.292 70 A HN 1.867 nan 8.150 nan 0.000 0.425 71 G N -2.038 106.812 108.800 0.082 0.000 2.552 71 G HA2 0.589 4.550 3.960 0.002 0.000 0.318 71 G HA3 0.589 4.550 3.960 0.002 0.000 0.318 71 G C 0.944 175.957 174.900 0.187 0.000 1.240 71 G CA 0.313 45.489 45.100 0.127 0.000 1.002 71 G HN 1.618 nan 8.290 nan 0.000 0.493 72 A N -0.085 122.836 122.820 0.169 0.000 2.019 72 A HA -0.061 4.260 4.320 0.002 0.000 0.219 72 A C 1.859 179.566 177.584 0.205 0.000 1.164 72 A CA 2.164 54.303 52.037 0.170 0.000 0.644 72 A CB -0.454 18.623 19.000 0.128 0.000 0.805 72 A HN 0.661 nan 8.150 nan 0.000 0.449 73 D N -1.238 119.305 120.400 0.237 0.000 2.392 73 D HA -0.138 4.503 4.640 0.002 0.000 0.228 73 D C 1.195 177.648 176.300 0.256 0.000 1.003 73 D CA 0.214 54.339 54.000 0.207 0.000 0.917 73 D CB -0.674 40.228 40.800 0.171 0.000 0.890 73 D HN 0.426 nan 8.370 nan 0.000 0.532 74 F N 1.407 121.439 119.950 0.136 0.000 2.546 74 F HA 0.175 4.703 4.527 0.001 0.000 0.298 74 F C 2.221 178.109 175.800 0.147 0.000 1.120 74 F CA 0.413 58.498 58.000 0.143 0.000 1.456 74 F CB -0.138 38.901 39.000 0.065 0.000 1.088 74 F HN 0.058 nan 8.300 nan 0.000 0.572 75 A N 0.973 123.836 122.820 0.072 0.000 1.903 75 A HA -0.313 4.008 4.320 0.002 0.000 0.219 75 A C 2.162 179.696 177.584 -0.084 0.000 1.191 75 A CA 2.260 54.291 52.037 -0.010 0.000 0.638 75 A CB -1.216 17.813 19.000 0.048 0.000 0.823 75 A HN 0.604 nan 8.150 nan 0.000 0.451 76 D N -2.080 118.297 120.400 -0.039 0.000 2.178 76 D HA -0.213 4.428 4.640 0.002 0.000 0.202 76 D C 1.876 178.173 176.300 -0.004 0.000 0.974 76 D CA 1.352 55.343 54.000 -0.016 0.000 0.841 76 D CB -0.702 40.090 40.800 -0.014 0.000 0.953 76 D HN 0.751 nan 8.370 nan 0.000 0.478 77 Y N 1.395 121.516 120.300 -0.299 0.000 2.220 77 Y HA -0.132 4.419 4.550 0.002 0.000 0.291 77 Y C 2.894 178.521 175.900 -0.456 0.000 1.129 77 Y CA 0.881 58.772 58.100 -0.348 0.000 1.161 77 Y CB 0.086 38.302 38.460 -0.406 0.000 0.997 77 Y HN -0.154 nan 8.280 nan 0.000 0.522 78 R N 0.662 120.690 120.500 -0.786 0.000 2.096 78 R HA -0.217 4.124 4.340 0.002 0.000 0.240 78 R C 1.597 177.871 176.300 -0.044 0.000 1.139 78 R CA 2.363 58.206 56.100 -0.429 0.000 0.952 78 R CB -0.359 29.769 30.300 -0.286 0.000 0.854 78 R HN 0.351 nan 8.270 nan 0.000 0.436 79 D N -0.187 120.212 120.400 -0.002 0.000 2.117 79 D HA -0.243 4.398 4.640 0.002 0.000 0.197 79 D C 1.534 177.917 176.300 0.139 0.000 0.987 79 D CA 1.125 55.163 54.000 0.062 0.000 0.829 79 D CB -0.617 40.220 40.800 0.061 0.000 0.961 79 D HN 0.465 nan 8.370 nan 0.000 0.460 80 W N 1.637 122.942 121.300 0.009 0.000 2.335 80 W HA -0.177 4.484 4.660 0.001 0.000 0.311 80 W C 1.713 178.308 176.519 0.126 0.000 1.213 80 W CA 0.852 58.232 57.345 0.058 0.000 1.274 80 W CB -0.460 29.023 29.460 0.039 0.000 1.148 80 W HN -0.009 nan 8.180 nan 0.000 0.498 81 L N 0.834 122.200 121.223 0.238 0.000 2.072 81 L HA -0.187 4.154 4.340 0.002 0.000 0.205 81 L C 2.676 179.553 176.870 0.012 0.000 1.079 81 L CA 1.421 56.349 54.840 0.148 0.000 0.752 81 L CB -0.783 41.455 42.059 0.299 0.000 0.906 81 L HN -0.147 nan 8.230 nan 0.000 0.436 82 K N 0.180 120.595 120.400 0.025 0.000 2.147 82 K HA -0.122 4.199 4.320 0.002 0.000 0.205 82 K C 2.138 178.702 176.600 -0.059 0.000 1.049 82 K CA 1.245 57.526 56.287 -0.011 0.000 0.936 82 K CB -0.223 32.280 32.500 0.005 0.000 0.722 82 K HN 0.267 nan 8.250 nan 0.000 0.446 83 A N 1.143 123.914 122.820 -0.082 0.000 2.070 83 A HA -0.117 4.204 4.320 0.002 0.000 0.220 83 A C 1.660 179.130 177.584 -0.189 0.000 1.159 83 A CA 1.158 53.123 52.037 -0.121 0.000 0.656 83 A CB -0.152 18.775 19.000 -0.122 0.000 0.800 83 A HN 0.170 nan 8.150 nan 0.000 0.453 84 R N -1.584 118.769 120.500 -0.245 0.000 2.466 84 R HA 0.318 4.659 4.340 0.002 0.000 0.279 84 R C 1.042 177.204 176.300 -0.232 0.000 0.976 84 R CA 0.621 56.531 56.100 -0.318 0.000 1.081 84 R CB 0.184 30.159 30.300 -0.542 0.000 1.215 84 R HN 0.591 nan 8.270 nan 0.000 0.546 85 G N 0.041 108.754 108.800 -0.146 0.000 2.157 85 G HA2 -0.248 3.713 3.960 0.002 0.000 0.248 85 G HA3 -0.248 3.713 3.960 0.002 0.000 0.248 85 G C 0.072 174.930 174.900 -0.071 0.000 0.979 85 G CA -0.036 45.003 45.100 -0.103 0.000 0.650 85 G HN 0.146 nan 8.290 nan 0.000 0.529 86 V N 1.529 121.412 119.914 -0.052 0.000 2.488 86 V HA 0.366 4.487 4.120 0.002 0.000 0.277 86 V C 0.766 176.872 176.094 0.020 0.000 1.046 86 V CA -0.721 61.580 62.300 0.001 0.000 0.986 86 V CB 1.536 33.391 31.823 0.053 0.000 0.989 86 V HN 0.438 nan 8.190 nan 0.000 0.475 87 N N 3.747 122.462 118.700 0.025 0.000 2.420 87 N HA 0.084 4.824 4.740 0.002 0.000 0.262 87 N C 0.193 175.742 175.510 0.066 0.000 1.144 87 N CA -0.132 52.938 53.050 0.033 0.000 0.952 87 N CB 0.979 39.490 38.487 0.040 0.000 1.081 87 N HN 0.721 nan 8.380 nan 0.000 0.480 88 C N 2.155 121.490 119.300 0.059 0.000 2.884 88 C HA 0.227 4.688 4.460 0.002 0.000 0.287 88 C C 1.230 176.225 174.990 0.009 0.000 1.310 88 C CA -0.590 58.484 59.018 0.092 0.000 1.725 88 C CB -0.646 27.212 27.740 0.196 0.000 2.060 88 C HN 0.664 nan 8.230 nan 0.000 0.618 89 D N 0.780 121.114 120.400 -0.111 0.000 2.263 89 D HA -0.086 4.555 4.640 0.002 0.000 0.208 89 D C 1.364 177.370 176.300 -0.490 0.000 0.971 89 D CA 1.235 55.042 54.000 -0.321 0.000 0.867 89 D CB -0.189 40.325 40.800 -0.476 0.000 0.929 89 D HN 0.614 nan 8.370 nan 0.000 0.492 90 H N -0.497 118.573 119.070 -0.000 0.000 2.505 90 H HA 0.225 4.782 4.556 0.001 0.000 0.286 90 H C -0.017 175.283 175.328 -0.046 0.000 1.072 90 H CA -0.167 55.868 56.048 -0.021 0.000 1.141 90 H CB 0.589 30.335 29.762 -0.026 0.000 1.550 90 H HN -0.093 nan 8.280 nan 0.000 0.547 91 V N 2.895 122.795 119.914 -0.023 0.000 2.427 91 V HA -0.003 4.118 4.120 0.002 0.000 0.268 91 V C 0.676 176.708 176.094 -0.103 0.000 1.046 91 V CA -0.242 61.983 62.300 -0.125 0.000 0.970 91 V CB 1.375 33.024 31.823 -0.291 0.000 1.001 91 V HN 0.273 nan 8.190 nan 0.000 0.476 92 L N 6.817 127.986 121.223 -0.089 0.000 2.360 92 L HA 0.364 4.705 4.340 0.002 0.000 0.276 92 L C -0.431 176.390 176.870 -0.081 0.000 1.121 92 L CA -0.120 54.687 54.840 -0.055 0.000 0.845 92 L CB 0.336 42.379 42.059 -0.027 0.000 1.143 92 L HN 0.437 nan 8.230 nan 0.000 0.452 93 I N 4.786 125.331 120.570 -0.041 0.000 2.330 93 I HA 0.161 4.332 4.170 0.002 0.000 0.289 93 I C 0.524 176.635 176.117 -0.010 0.000 1.001 93 I CA -0.031 61.257 61.300 -0.020 0.000 1.193 93 I CB 1.061 39.076 38.000 0.025 0.000 1.345 93 I HN 0.601 nan 8.210 nan 0.000 0.461 94 S N 4.749 120.440 115.700 -0.016 0.000 2.568 94 S HA 0.063 4.534 4.470 0.002 0.000 0.282 94 S C 1.242 175.832 174.600 -0.015 0.000 1.338 94 S CA 0.001 58.189 58.200 -0.021 0.000 1.045 94 S CB 0.620 63.799 63.200 -0.034 0.000 0.873 94 S HN 0.595 nan 8.310 nan 0.000 0.516 95 E N 1.573 121.762 120.200 -0.019 0.000 2.285 95 E HA -0.042 4.309 4.350 0.002 0.000 0.194 95 E C 1.465 178.044 176.600 -0.036 0.000 0.997 95 E CA 1.300 57.690 56.400 -0.017 0.000 0.845 95 E CB 0.146 29.840 29.700 -0.011 0.000 0.782 95 E HN 0.921 nan 8.360 nan 0.000 0.491 96 T N -2.853 111.666 114.554 -0.059 0.000 3.057 96 T HA 0.372 4.723 4.350 0.002 0.000 0.254 96 T C 0.662 175.261 174.700 -0.169 0.000 0.965 96 T CA -0.000 62.047 62.100 -0.088 0.000 0.978 96 T CB 0.412 69.247 68.868 -0.055 0.000 1.169 96 T HN 0.061 nan 8.240 nan 0.000 0.489 97 A N 1.858 124.598 122.820 -0.134 0.000 2.295 97 A HA 0.681 5.002 4.320 0.002 0.000 0.318 97 A C -0.301 177.197 177.584 -0.143 0.000 1.134 97 A CA -0.741 51.220 52.037 -0.127 0.000 0.827 97 A CB 0.410 19.378 19.000 -0.055 0.000 1.136 97 A HN 0.492 nan 8.150 nan 0.000 0.493 98 H N 0.138 119.356 119.070 0.247 0.000 2.505 98 H HA 0.279 4.836 4.556 0.002 0.000 0.358 98 H C 0.296 175.759 175.328 0.226 0.000 1.304 98 H CA -0.025 56.160 56.048 0.229 0.000 1.393 98 H CB 0.389 30.266 29.762 0.192 0.000 1.591 98 H HN 0.631 nan 8.280 nan 0.000 0.595 99 T N 1.133 115.891 114.554 0.340 0.000 2.928 99 T HA 0.214 4.565 4.350 0.002 0.000 0.305 99 T C 0.628 175.464 174.700 0.227 0.000 1.035 99 T CA -0.283 61.962 62.100 0.242 0.000 1.145 99 T CB 0.214 69.268 68.868 0.311 0.000 0.963 99 T HN 0.649 nan 8.240 nan 0.000 0.545 100 A N 3.744 126.617 122.820 0.087 0.000 2.587 100 A HA 0.304 4.625 4.320 0.002 0.000 0.233 100 A C 0.646 178.308 177.584 0.129 0.000 1.049 100 A CA 0.278 52.299 52.037 -0.026 0.000 0.754 100 A CB 0.040 19.078 19.000 0.062 0.000 0.977 100 A HN 0.830 nan 8.150 nan 0.000 0.509 101 R N 1.614 122.125 120.500 0.018 0.000 2.522 101 R HA 0.427 4.768 4.340 0.002 0.000 0.283 101 R C -2.008 174.420 176.300 0.213 0.000 1.074 101 R CA -0.541 55.639 56.100 0.133 0.000 0.925 101 R CB 1.062 31.357 30.300 -0.008 0.000 1.205 101 R HN 0.697 nan 8.270 nan 0.000 0.436 102 F N 3.004 123.123 119.950 0.283 0.000 2.408 102 F HA 0.484 5.012 4.527 0.001 0.000 0.344 102 F C -0.846 175.058 175.800 0.173 0.000 1.112 102 F CA 0.091 58.291 58.000 0.333 0.000 1.096 102 F CB 1.792 40.998 39.000 0.344 0.000 1.129 102 F HN 0.323 nan 8.300 nan 0.000 0.486 103 T N 5.704 119.930 114.554 -0.547 0.000 2.841 103 T HA 0.480 4.831 4.350 0.002 0.000 0.283 103 T C -1.507 172.792 174.700 -0.669 0.000 1.000 103 T CA -0.570 61.278 62.100 -0.421 0.000 0.977 103 T CB 1.133 69.859 68.868 -0.237 0.000 0.979 103 T HN 0.751 nan 8.240 nan 0.000 0.446 104 C N 3.187 122.265 119.300 -0.369 0.000 2.551 104 C HA 0.708 5.169 4.460 0.002 0.000 0.332 104 C C -0.400 174.570 174.990 -0.033 0.000 1.139 104 C CA -0.279 58.603 59.018 -0.227 0.000 1.328 104 C CB 0.443 28.127 27.740 -0.093 0.000 1.903 104 C HN 0.960 nan 8.230 nan 0.000 0.459 105 T N 4.694 119.255 114.554 0.010 0.000 2.779 105 T HA 0.575 4.926 4.350 0.002 0.000 0.280 105 T C -0.245 174.607 174.700 0.254 0.000 0.987 105 T CA -0.112 62.056 62.100 0.114 0.000 0.966 105 T CB 1.425 70.343 68.868 0.083 0.000 0.933 105 T HN 0.745 nan 8.240 nan 0.000 0.442 106 T N 3.472 118.139 114.554 0.188 0.000 2.824 106 T HA 0.505 4.856 4.350 0.002 0.000 0.282 106 T C -0.199 174.433 174.700 -0.113 0.000 0.993 106 T CA -0.969 61.187 62.100 0.093 0.000 0.967 106 T CB 1.383 70.284 68.868 0.056 0.000 0.960 106 T HN 0.757 nan 8.240 nan 0.000 0.441 107 D N 1.183 121.312 120.400 -0.452 0.000 2.529 107 D HA 0.202 4.843 4.640 0.002 0.000 0.273 107 D C 1.425 177.525 176.300 -0.333 0.000 1.197 107 D CA -0.894 52.743 54.000 -0.605 0.000 1.070 107 D CB 0.269 40.320 40.800 -1.248 0.000 1.134 107 D HN 0.192 nan 8.370 nan 0.000 0.590 108 V N -0.171 119.546 119.914 -0.329 0.000 2.759 108 V HA -0.133 3.988 4.120 0.002 0.000 0.256 108 V C 0.547 176.548 176.094 -0.155 0.000 1.080 108 V CA 1.826 63.995 62.300 -0.218 0.000 1.101 108 V CB -0.553 31.135 31.823 -0.224 0.000 0.698 108 V HN 0.434 nan 8.190 nan 0.000 0.477 109 D N -0.233 120.070 120.400 -0.162 0.000 2.342 109 D HA 0.153 4.794 4.640 0.002 0.000 0.221 109 D C 1.084 177.340 176.300 -0.074 0.000 1.101 109 D CA 0.094 54.035 54.000 -0.098 0.000 0.837 109 D CB 0.615 41.368 40.800 -0.078 0.000 0.938 109 D HN 0.273 nan 8.370 nan 0.000 0.508 110 M N -1.325 118.221 119.600 -0.091 0.000 2.939 110 M HA -0.172 4.309 4.480 0.002 0.000 0.202 110 M C 0.290 176.588 176.300 -0.004 0.000 0.592 110 M CA 0.046 55.322 55.300 -0.041 0.000 0.749 110 M CB -2.781 29.811 32.600 -0.014 0.000 2.692 110 M HN 0.068 nan 8.290 nan 0.000 0.382 111 A N 1.078 123.883 122.820 -0.025 0.000 2.425 111 A HA 0.478 4.799 4.320 0.002 0.000 0.242 111 A C 0.617 178.338 177.584 0.227 0.000 1.077 111 A CA 0.347 52.444 52.037 0.099 0.000 0.781 111 A CB 0.492 19.586 19.000 0.157 0.000 1.020 111 A HN 0.522 nan 8.150 nan 0.000 0.494 112 Q N -0.110 119.861 119.800 0.286 0.000 2.389 112 Q HA 0.626 4.967 4.340 0.002 0.000 0.277 112 Q C -1.597 174.485 176.000 0.137 0.000 1.082 112 Q CA -0.381 55.582 55.803 0.267 0.000 0.810 112 Q CB 2.523 31.359 28.738 0.164 0.000 1.374 112 Q HN 0.682 nan 8.270 nan 0.000 0.422 113 I N 1.527 122.108 120.570 0.018 0.000 2.468 113 I HA 0.660 4.831 4.170 0.002 0.000 0.284 113 I C -0.832 175.231 176.117 -0.089 0.000 1.038 113 I CA -0.577 60.649 61.300 -0.124 0.000 1.083 113 I CB 1.737 39.519 38.000 -0.363 0.000 1.223 113 I HN 0.587 nan 8.210 nan 0.000 0.443 114 A N 4.533 127.317 122.820 -0.059 0.000 2.413 114 A HA 0.951 5.272 4.320 0.002 0.000 0.307 114 A C -0.500 177.028 177.584 -0.092 0.000 1.087 114 A CA -0.509 51.448 52.037 -0.132 0.000 0.750 114 A CB 1.872 20.877 19.000 0.008 0.000 1.296 114 A HN 0.672 nan 8.150 nan 0.000 0.423 115 S N -0.048 115.539 115.700 -0.189 0.000 2.564 115 S HA 0.791 5.262 4.470 0.002 0.000 0.274 115 S C -1.255 173.424 174.600 0.131 0.000 1.124 115 S CA -0.510 57.685 58.200 -0.008 0.000 0.869 115 S CB 1.427 64.605 63.200 -0.038 0.000 1.105 115 S HN 1.355 nan 8.310 nan 0.000 0.472 116 F N 2.444 122.467 119.950 0.121 0.000 2.518 116 F HA 0.638 5.166 4.527 0.002 0.000 0.323 116 F C -1.527 174.384 175.800 0.185 0.000 1.129 116 F CA -1.110 57.015 58.000 0.209 0.000 0.920 116 F CB 1.635 40.790 39.000 0.259 0.000 1.160 116 F HN 0.805 nan 8.300 nan 0.000 0.440 117 Y N 9.252 129.111 120.300 -0.735 0.000 2.417 117 Y HA 0.493 5.044 4.550 0.001 0.000 0.336 117 Y C -2.244 173.086 175.900 -0.950 0.000 0.961 117 Y CA -2.951 54.796 58.100 -0.587 0.000 1.215 117 Y CB 1.445 39.715 38.460 -0.317 0.000 1.120 117 Y HN 0.452 nan 8.280 nan 0.000 0.499 118 P HA 0.026 nan 4.420 nan 0.000 0.221 118 P C 1.044 177.897 177.300 -0.746 0.000 1.150 118 P CA 1.917 64.597 63.100 -0.700 0.000 0.800 118 P CB 0.186 31.753 31.700 -0.223 0.000 0.787 119 G N 0.427 108.415 108.800 -1.352 0.000 2.634 119 G HA2 -0.370 3.591 3.960 0.002 0.000 0.309 119 G HA3 -0.370 3.591 3.960 0.002 0.000 0.309 119 G C 1.243 175.927 174.900 -0.359 0.000 1.265 119 G CA 0.655 45.151 45.100 -1.007 0.000 0.998 119 G HN 0.413 nan 8.290 nan 0.000 0.551 120 A N -0.553 122.160 122.820 -0.177 0.000 2.239 120 A HA 0.351 4.672 4.320 0.002 0.000 0.209 120 A C 2.323 179.857 177.584 -0.083 0.000 1.171 120 A CA 2.007 53.986 52.037 -0.097 0.000 0.768 120 A CB -0.341 18.627 19.000 -0.052 0.000 0.790 120 A HN 1.061 nan 8.150 nan 0.000 0.478 121 M N 0.674 120.221 119.600 -0.088 0.000 2.108 121 M HA -0.205 4.276 4.480 0.002 0.000 0.261 121 M C 2.250 178.529 176.300 -0.035 0.000 1.066 121 M CA 2.271 57.550 55.300 -0.035 0.000 1.107 121 M CB -0.202 32.410 32.600 0.019 0.000 1.356 121 M HN 0.556 nan 8.290 nan 0.000 0.406 122 S N -0.481 115.190 115.700 -0.048 0.000 2.442 122 S HA -0.147 4.324 4.470 0.002 0.000 0.236 122 S C 1.370 175.949 174.600 -0.036 0.000 1.007 122 S CA 1.381 59.559 58.200 -0.038 0.000 0.965 122 S CB -0.733 62.445 63.200 -0.036 0.000 0.773 122 S HN 0.675 nan 8.310 nan 0.000 0.504 123 E N 1.309 121.486 120.200 -0.038 0.000 2.478 123 E HA 0.136 4.487 4.350 0.002 0.000 0.198 123 E C 2.082 178.672 176.600 -0.017 0.000 1.046 123 E CA 0.469 56.852 56.400 -0.028 0.000 0.870 123 E CB -0.307 29.375 29.700 -0.031 0.000 0.818 123 E HN 0.761 nan 8.360 nan 0.000 0.527 124 A N 2.143 124.952 122.820 -0.018 0.000 2.076 124 A HA -0.228 4.093 4.320 0.002 0.000 0.220 124 A C 2.096 179.671 177.584 -0.015 0.000 1.160 124 A CA 1.268 53.310 52.037 0.009 0.000 0.653 124 A CB -0.584 18.426 19.000 0.015 0.000 0.801 124 A HN 0.274 nan 8.150 nan 0.000 0.455 125 R N -0.528 119.938 120.500 -0.055 0.000 2.241 125 R HA -0.042 4.299 4.340 0.002 0.000 0.224 125 R C 0.440 176.731 176.300 -0.015 0.000 1.101 125 R CA 1.468 57.525 56.100 -0.072 0.000 0.995 125 R CB -0.463 29.805 30.300 -0.052 0.000 0.870 125 R HN 0.367 nan 8.270 nan 0.000 0.463 126 N N 0.768 119.474 118.700 0.010 0.000 2.336 126 N HA 0.153 4.894 4.740 0.002 0.000 0.189 126 N C 0.082 175.623 175.510 0.051 0.000 1.113 126 N CA 0.181 53.245 53.050 0.024 0.000 0.858 126 N CB 0.438 38.932 38.487 0.012 0.000 0.970 126 N HN 0.230 nan 8.380 nan 0.000 0.471 127 I N 1.749 122.375 120.570 0.093 0.000 2.471 127 I HA 0.030 4.201 4.170 0.002 0.000 0.286 127 I C 0.256 176.450 176.117 0.129 0.000 1.079 127 I CA -0.095 61.277 61.300 0.120 0.000 1.398 127 I CB 0.588 38.691 38.000 0.172 0.000 1.403 127 I HN -0.376 nan 8.210 nan 0.000 0.530 128 K N 7.479 127.919 120.400 0.067 0.000 2.240 128 K HA 0.333 4.654 4.320 0.002 0.000 0.271 128 K C 0.652 177.247 176.600 -0.007 0.000 1.018 128 K CA -0.480 55.834 56.287 0.044 0.000 0.874 128 K CB 1.802 34.322 32.500 0.033 0.000 1.098 128 K HN 0.597 nan 8.250 nan 0.000 0.458 129 L N 1.504 122.709 121.223 -0.031 0.000 2.265 129 L HA -0.179 4.162 4.340 0.002 0.000 0.215 129 L C 2.118 178.946 176.870 -0.071 0.000 1.117 129 L CA 1.071 55.856 54.840 -0.091 0.000 0.782 129 L CB -0.426 41.574 42.059 -0.099 0.000 0.914 129 L HN 0.687 nan 8.230 nan 0.000 0.441 130 A N 0.200 123.001 122.820 -0.031 0.000 1.978 130 A HA -0.242 4.079 4.320 0.002 0.000 0.220 130 A C 1.865 179.432 177.584 -0.029 0.000 1.170 130 A CA 2.047 54.071 52.037 -0.022 0.000 0.636 130 A CB -0.409 18.590 19.000 -0.002 0.000 0.810 130 A HN 0.364 nan 8.150 nan 0.000 0.448 131 D N -0.481 119.903 120.400 -0.026 0.000 2.183 131 D HA -0.050 4.591 4.640 0.002 0.000 0.203 131 D C 2.034 178.284 176.300 -0.083 0.000 0.969 131 D CA 1.181 55.177 54.000 -0.007 0.000 0.842 131 D CB -0.297 40.528 40.800 0.042 0.000 0.957 131 D HN 0.269 nan 8.370 nan 0.000 0.484 132 V N 0.689 120.464 119.914 -0.232 0.000 2.307 132 V HA -0.186 3.935 4.120 0.002 0.000 0.245 132 V C 2.685 178.631 176.094 -0.245 0.000 1.045 132 V CA 0.938 62.933 62.300 -0.508 0.000 1.024 132 V CB -0.517 31.020 31.823 -0.477 0.000 0.651 132 V HN 0.046 nan 8.190 nan 0.000 0.449 133 V N -0.011 119.825 119.914 -0.131 0.000 2.332 133 V HA -0.276 3.845 4.120 0.002 0.000 0.248 133 V C 2.588 178.664 176.094 -0.030 0.000 1.055 133 V CA 2.427 64.690 62.300 -0.062 0.000 1.038 133 V CB -0.829 30.973 31.823 -0.036 0.000 0.651 133 V HN 0.547 nan 8.190 nan 0.000 0.450 134 S N -0.239 115.448 115.700 -0.020 0.000 2.399 134 S HA -0.140 4.331 4.470 0.002 0.000 0.231 134 S C 2.078 176.695 174.600 0.029 0.000 1.022 134 S CA 1.431 59.637 58.200 0.010 0.000 0.983 134 S CB -0.318 62.894 63.200 0.019 0.000 0.803 134 S HN 0.680 nan 8.310 nan 0.000 0.480 135 A N 1.023 123.865 122.820 0.035 0.000 1.943 135 A HA 0.257 4.578 4.320 0.002 0.000 0.213 135 A C 1.835 179.466 177.584 0.078 0.000 1.181 135 A CA 0.892 52.984 52.037 0.092 0.000 0.653 135 A CB -0.254 18.890 19.000 0.240 0.000 0.833 135 A HN 0.635 nan 8.150 nan 0.000 0.451 136 I N -5.683 114.911 120.570 0.040 0.000 4.338 136 I HA 0.574 4.745 4.170 0.002 0.000 0.329 136 I C 0.694 176.835 176.117 0.039 0.000 1.378 136 I CA 0.108 61.437 61.300 0.049 0.000 1.170 136 I CB 0.459 38.489 38.000 0.051 0.000 1.206 136 I HN 0.461 nan 8.210 nan 0.000 0.432 137 G N 2.183 110.995 108.800 0.020 0.000 2.710 137 G HA2 -0.157 3.804 3.960 0.002 0.000 0.668 137 G HA3 -0.157 3.804 3.960 0.002 0.000 0.668 137 G C -0.853 174.048 174.900 0.002 0.000 1.320 137 G CA -0.766 44.345 45.100 0.018 0.000 0.860 137 G HN 0.335 nan 8.290 nan 0.000 0.538 138 K N 1.507 121.910 120.400 0.005 0.000 2.412 138 K HA 0.305 4.625 4.320 0.002 0.000 0.284 138 K C -2.025 174.581 176.600 0.010 0.000 1.046 138 K CA -0.850 55.439 56.287 0.003 0.000 0.999 138 K CB 0.555 33.060 32.500 0.008 0.000 0.941 138 K HN 0.242 nan 8.250 nan 0.000 0.474 139 P HA -0.083 nan 4.420 nan 0.000 0.269 139 P C 0.329 177.650 177.300 0.034 0.000 1.215 139 P CA -0.038 63.072 63.100 0.018 0.000 0.780 139 P CB 0.534 32.241 31.700 0.011 0.000 0.898 140 E N 1.438 121.661 120.200 0.039 0.000 2.358 140 E HA 0.035 4.386 4.350 0.002 0.000 0.195 140 E C 0.091 176.735 176.600 0.073 0.000 1.010 140 E CA 0.469 56.896 56.400 0.046 0.000 0.856 140 E CB -0.010 29.712 29.700 0.037 0.000 0.795 140 E HN 0.164 nan 8.360 nan 0.000 0.504 141 L N 0.379 121.652 121.223 0.084 0.000 2.545 141 L HA 0.341 4.682 4.340 0.002 0.000 0.258 141 L C -1.811 175.130 176.870 0.118 0.000 0.942 141 L CA -0.921 53.997 54.840 0.129 0.000 0.855 141 L CB 2.561 44.715 42.059 0.158 0.000 1.374 141 L HN -0.122 nan 8.230 nan 0.000 0.411 142 V N 5.458 125.470 119.914 0.164 0.000 2.378 142 V HA 0.491 4.612 4.120 0.002 0.000 0.288 142 V C 0.116 176.327 176.094 0.195 0.000 1.016 142 V CA -0.449 61.932 62.300 0.135 0.000 0.840 142 V CB 1.448 33.338 31.823 0.111 0.000 0.994 142 V HN 0.582 nan 8.190 nan 0.000 0.431 143 I N 5.732 126.385 120.570 0.138 0.000 2.396 143 I HA 0.263 4.434 4.170 0.002 0.000 0.289 143 I C -0.096 176.111 176.117 0.150 0.000 1.056 143 I CA -0.206 61.189 61.300 0.158 0.000 1.365 143 I CB 0.905 38.953 38.000 0.078 0.000 1.407 143 I HN 0.392 nan 8.210 nan 0.000 0.509 144 I N 6.779 127.474 120.570 0.208 0.000 2.257 144 I HA 0.239 4.410 4.170 0.002 0.000 0.290 144 I C 0.983 177.181 176.117 0.135 0.000 1.137 144 I CA 0.087 61.488 61.300 0.168 0.000 1.255 144 I CB -0.389 37.715 38.000 0.173 0.000 1.485 144 I HN 0.571 nan 8.210 nan 0.000 0.534 145 G N 3.636 112.496 108.800 0.101 0.000 2.599 145 G HA2 0.485 4.446 3.960 0.002 0.000 0.264 145 G HA3 0.485 4.446 3.960 0.002 0.000 0.264 145 G C 0.205 175.132 174.900 0.046 0.000 1.200 145 G CA -0.451 44.693 45.100 0.072 0.000 0.896 145 G HN 0.695 nan 8.290 nan 0.000 0.536 146 A N 0.674 123.514 122.820 0.033 0.000 2.565 146 A HA 0.444 4.765 4.320 0.002 0.000 0.237 146 A C 0.571 178.155 177.584 0.000 0.000 1.053 146 A CA 0.390 52.429 52.037 0.004 0.000 0.755 146 A CB 0.010 19.012 19.000 0.003 0.000 0.980 146 A HN 0.806 nan 8.150 nan 0.000 0.506 147 N N -0.116 118.566 118.700 -0.029 0.000 3.339 147 N HA 0.154 4.895 4.740 0.002 0.000 0.275 147 N C -1.553 173.924 175.510 -0.055 0.000 1.514 147 N CA -0.439 52.595 53.050 -0.026 0.000 0.879 147 N CB 0.932 39.403 38.487 -0.027 0.000 1.557 147 N HN 0.711 nan 8.380 nan 0.000 0.524 148 D N 0.851 121.222 120.400 -0.049 0.000 2.662 148 D HA 0.014 4.655 4.640 0.002 0.000 0.233 148 D C -1.501 174.719 176.300 -0.133 0.000 1.129 148 D CA -0.438 53.523 54.000 -0.065 0.000 0.851 148 D CB 0.881 41.644 40.800 -0.062 0.000 1.152 148 D HN 0.204 nan 8.370 nan 0.000 0.507 149 P HA -0.190 nan 4.420 nan 0.000 0.215 149 P C 1.035 178.155 177.300 -0.300 0.000 1.157 149 P CA 1.123 64.073 63.100 -0.249 0.000 0.874 149 P CB 0.084 31.740 31.700 -0.074 0.000 0.790 150 E N -0.386 119.788 120.200 -0.043 0.000 2.085 150 E HA -0.210 4.141 4.350 0.002 0.000 0.194 150 E C 1.943 178.491 176.600 -0.088 0.000 0.994 150 E CA 1.249 57.693 56.400 0.074 0.000 0.801 150 E CB -0.549 29.187 29.700 0.059 0.000 0.743 150 E HN 0.058 nan 8.360 nan 0.000 0.453 151 A N 0.857 123.547 122.820 -0.217 0.000 1.908 151 A HA -0.217 4.104 4.320 0.002 0.000 0.218 151 A C 2.193 179.436 177.584 -0.569 0.000 1.181 151 A CA 1.822 53.584 52.037 -0.458 0.000 0.627 151 A CB -0.543 18.211 19.000 -0.409 0.000 0.818 151 A HN 0.313 nan 8.150 nan 0.000 0.445 152 M N -1.699 117.656 119.600 -0.408 0.000 2.080 152 M HA -0.135 4.346 4.480 0.002 0.000 0.260 152 M C 1.992 178.117 176.300 -0.292 0.000 1.068 152 M CA 1.626 56.714 55.300 -0.354 0.000 1.109 152 M CB -0.579 31.751 32.600 -0.450 0.000 1.342 152 M HN 0.449 nan 8.290 nan 0.000 0.405 153 F N 0.571 120.463 119.950 -0.097 0.000 2.113 153 F HA -0.123 4.405 4.527 0.001 0.000 0.297 153 F C 2.183 177.929 175.800 -0.089 0.000 1.103 153 F CA 1.167 59.122 58.000 -0.076 0.000 1.248 153 F CB -1.114 37.851 39.000 -0.059 0.000 0.999 153 F HN 0.018 nan 8.300 nan 0.000 0.475 154 L N -0.908 120.352 121.223 0.062 0.000 2.046 154 L HA -0.248 4.093 4.340 0.002 0.000 0.208 154 L C 2.473 179.373 176.870 0.049 0.000 1.077 154 L CA 1.624 56.474 54.840 0.017 0.000 0.747 154 L CB -0.939 41.100 42.059 -0.034 0.000 0.896 154 L HN 0.269 nan 8.230 nan 0.000 0.432 155 H N -1.155 117.897 119.070 -0.030 0.000 2.353 155 H HA -0.144 4.413 4.556 0.001 0.000 0.300 155 H C 2.326 177.575 175.328 -0.132 0.000 1.090 155 H CA 1.427 57.438 56.048 -0.062 0.000 1.327 155 H CB 0.013 29.741 29.762 -0.057 0.000 1.383 155 H HN 0.290 nan 8.280 nan 0.000 0.508 156 T N 0.836 115.355 114.554 -0.059 0.000 2.708 156 T HA -0.135 4.216 4.350 0.002 0.000 0.266 156 T C 1.797 176.340 174.700 -0.262 0.000 1.037 156 T CA 1.157 63.052 62.100 -0.342 0.000 1.146 156 T CB -0.079 68.603 68.868 -0.311 0.000 0.865 156 T HN 0.357 nan 8.240 nan 0.000 0.435 157 E N 1.022 121.173 120.200 -0.082 0.000 2.110 157 E HA -0.143 4.208 4.350 0.002 0.000 0.193 157 E C 2.179 178.767 176.600 -0.020 0.000 0.988 157 E CA 0.941 57.322 56.400 -0.032 0.000 0.804 157 E CB -0.252 29.455 29.700 0.011 0.000 0.745 157 E HN 0.624 nan 8.360 nan 0.000 0.458 158 E N 0.038 120.236 120.200 -0.003 0.000 2.106 158 E HA -0.143 4.208 4.350 0.002 0.000 0.192 158 E C 2.128 178.729 176.600 0.001 0.000 0.984 158 E CA 0.911 57.318 56.400 0.012 0.000 0.806 158 E CB 0.048 29.772 29.700 0.040 0.000 0.750 158 E HN 0.175 nan 8.360 nan 0.000 0.458 159 C N 0.505 119.786 119.300 -0.031 0.000 2.413 159 C HA -0.110 4.351 4.460 0.002 0.000 0.276 159 C C 2.622 177.647 174.990 0.059 0.000 1.236 159 C CA 0.823 59.846 59.018 0.008 0.000 1.735 159 C CB -0.993 26.729 27.740 -0.030 0.000 2.031 159 C HN 0.455 nan 8.230 nan 0.000 0.474 160 R N 0.795 121.312 120.500 0.027 0.000 2.081 160 R HA -0.152 4.189 4.340 0.002 0.000 0.235 160 R C 2.353 178.688 176.300 0.058 0.000 1.131 160 R CA 1.298 57.447 56.100 0.082 0.000 0.960 160 R CB -0.402 29.940 30.300 0.071 0.000 0.856 160 R HN 0.563 nan 8.270 nan 0.000 0.436 161 K N 1.186 121.607 120.400 0.035 0.000 2.103 161 K HA -0.127 4.194 4.320 0.002 0.000 0.207 161 K C 1.581 178.199 176.600 0.029 0.000 1.048 161 K CA 1.278 57.582 56.287 0.029 0.000 0.930 161 K CB 0.058 32.570 32.500 0.021 0.000 0.716 161 K HN 0.193 nan 8.250 nan 0.000 0.444 162 L N -0.177 121.065 121.223 0.032 0.000 2.607 162 L HA 0.190 4.530 4.340 0.002 0.000 0.228 162 L C 0.854 177.746 176.870 0.037 0.000 1.123 162 L CA 0.288 55.144 54.840 0.028 0.000 0.890 162 L CB 0.354 42.425 42.059 0.020 0.000 1.103 162 L HN 0.450 nan 8.230 nan 0.000 0.468 163 G N 1.295 110.127 108.800 0.053 0.000 2.221 163 G HA2 -0.275 3.686 3.960 0.002 0.000 0.265 163 G HA3 -0.275 3.686 3.960 0.002 0.000 0.265 163 G C 0.011 174.954 174.900 0.072 0.000 1.041 163 G CA -0.020 45.116 45.100 0.059 0.000 0.807 163 G HN 0.256 nan 8.290 nan 0.000 0.502 164 L N 0.124 121.408 121.223 0.101 0.000 2.307 164 L HA 0.703 5.044 4.340 0.002 0.000 0.282 164 L C 1.064 178.052 176.870 0.196 0.000 1.051 164 L CA -0.564 54.347 54.840 0.118 0.000 0.804 164 L CB 1.585 43.705 42.059 0.102 0.000 1.197 164 L HN 0.311 nan 8.230 nan 0.000 0.431 165 A N 3.572 126.479 122.820 0.145 0.000 2.440 165 A HA 0.524 4.845 4.320 0.002 0.000 0.251 165 A C -0.615 177.113 177.584 0.241 0.000 1.089 165 A CA 0.002 52.113 52.037 0.123 0.000 0.779 165 A CB -0.096 18.939 19.000 0.057 0.000 1.022 165 A HN 0.585 nan 8.150 nan 0.000 0.492 166 F N -0.107 119.908 119.950 0.108 0.000 2.599 166 F HA 0.794 5.322 4.527 0.002 0.000 0.311 166 F C -0.129 175.801 175.800 0.217 0.000 1.076 166 F CA -1.051 57.037 58.000 0.146 0.000 0.937 166 F CB 1.626 40.699 39.000 0.120 0.000 1.282 166 F HN 0.651 nan 8.300 nan 0.000 0.460 167 A N 1.954 125.026 122.820 0.420 0.000 2.271 167 A HA 0.786 5.107 4.320 0.002 0.000 0.317 167 A C -0.334 177.544 177.584 0.491 0.000 1.245 167 A CA -0.481 51.819 52.037 0.439 0.000 0.857 167 A CB 0.220 19.548 19.000 0.548 0.000 1.175 167 A HN 1.448 nan 8.150 nan 0.000 0.512 168 A N 2.584 125.668 122.820 0.440 0.000 2.395 168 A HA 0.489 4.810 4.320 0.002 0.000 0.286 168 A C -0.072 177.734 177.584 0.371 0.000 1.193 168 A CA 0.048 52.334 52.037 0.415 0.000 0.852 168 A CB -0.119 19.109 19.000 0.378 0.000 1.118 168 A HN 0.706 nan 8.150 nan 0.000 0.524 169 D N 3.484 124.064 120.400 0.299 0.000 2.879 169 D HA 0.260 4.901 4.640 0.002 0.000 0.351 169 D C -1.802 174.594 176.300 0.161 0.000 1.239 169 D CA -1.157 52.996 54.000 0.255 0.000 0.771 169 D CB 0.834 41.748 40.800 0.190 0.000 1.176 169 D HN 0.274 nan 8.370 nan 0.000 0.496 170 P HA -0.079 nan 4.420 nan 0.000 0.236 170 P C 1.097 178.443 177.300 0.076 0.000 1.177 170 P CA 0.694 63.849 63.100 0.092 0.000 0.773 170 P CB 0.206 31.963 31.700 0.095 0.000 0.878 171 S N 1.734 117.495 115.700 0.102 0.000 4.148 171 S HA -0.418 4.053 4.470 0.002 0.000 0.538 171 S C 1.771 176.415 174.600 0.074 0.000 1.133 171 S CA 2.096 60.350 58.200 0.090 0.000 3.548 171 S CB -2.259 60.981 63.200 0.068 0.000 2.157 171 S HN 0.276 nan 8.310 nan 0.000 0.471 172 Q N 0.745 120.572 119.800 0.045 0.000 2.291 172 Q HA -0.022 4.319 4.340 0.002 0.000 0.205 172 Q C 2.446 178.461 176.000 0.025 0.000 0.970 172 Q CA 1.269 57.092 55.803 0.033 0.000 0.876 172 Q CB -0.248 28.486 28.738 -0.008 0.000 0.935 172 Q HN 0.595 nan 8.270 nan 0.000 0.455 173 Q N 0.263 120.072 119.800 0.015 0.000 2.369 173 Q HA -0.049 4.291 4.340 0.002 0.000 0.206 173 Q C 2.007 178.020 176.000 0.020 0.000 0.963 173 Q CA 0.648 56.452 55.803 0.002 0.000 0.894 173 Q CB 0.035 28.756 28.738 -0.029 0.000 0.965 173 Q HN 0.477 nan 8.270 nan 0.000 0.475 174 L N 0.008 121.255 121.223 0.040 0.000 2.127 174 L HA -0.183 4.158 4.340 0.002 0.000 0.211 174 L C 2.249 179.134 176.870 0.025 0.000 1.089 174 L CA 1.196 56.058 54.840 0.037 0.000 0.757 174 L CB -0.551 41.535 42.059 0.046 0.000 0.899 174 L HN 0.098 nan 8.230 nan 0.000 0.434 175 A N -0.765 122.081 122.820 0.043 0.000 2.168 175 A HA -0.075 4.246 4.320 0.002 0.000 0.215 175 A C 2.257 179.859 177.584 0.030 0.000 1.152 175 A CA 0.936 53.002 52.037 0.047 0.000 0.716 175 A CB -0.198 18.854 19.000 0.086 0.000 0.794 175 A HN 0.271 nan 8.150 nan 0.000 0.465 176 R N -1.149 119.366 120.500 0.025 0.000 2.250 176 R HA 0.332 4.673 4.340 0.002 0.000 0.194 176 R C 0.135 176.453 176.300 0.030 0.000 0.927 176 R CA 0.048 56.162 56.100 0.023 0.000 1.052 176 R CB -0.292 30.018 30.300 0.016 0.000 1.055 176 R HN 0.408 nan 8.270 nan 0.000 0.537 177 L N 1.875 123.120 121.223 0.037 0.000 2.399 177 L HA 0.204 4.545 4.340 0.002 0.000 0.266 177 L C 0.905 177.797 176.870 0.036 0.000 1.114 177 L CA -0.488 54.392 54.840 0.065 0.000 0.804 177 L CB 1.269 43.385 42.059 0.096 0.000 1.146 177 L HN 0.056 nan 8.230 nan 0.000 0.451 178 S N 0.577 116.298 115.700 0.035 0.000 2.614 178 S HA 0.189 4.660 4.470 0.002 0.000 0.265 178 S C 1.227 175.802 174.600 -0.042 0.000 1.303 178 S CA -0.226 57.966 58.200 -0.013 0.000 1.000 178 S CB 1.335 64.520 63.200 -0.026 0.000 0.935 178 S HN 0.789 nan 8.310 nan 0.000 0.551 179 G N 0.306 109.052 108.800 -0.090 0.000 2.469 179 G HA2 -0.281 3.680 3.960 0.002 0.000 0.219 179 G HA3 -0.281 3.680 3.960 0.002 0.000 0.219 179 G C 1.213 175.998 174.900 -0.192 0.000 1.150 179 G CA 1.059 46.063 45.100 -0.160 0.000 0.763 179 G HN 0.941 nan 8.290 nan 0.000 0.561 180 E N 0.474 120.583 120.200 -0.152 0.000 2.085 180 E HA -0.174 4.177 4.350 0.002 0.000 0.194 180 E C 2.276 178.810 176.600 -0.111 0.000 0.994 180 E CA 1.371 57.682 56.400 -0.150 0.000 0.801 180 E CB -0.198 29.426 29.700 -0.127 0.000 0.743 180 E HN 0.631 nan 8.360 nan 0.000 0.453 181 E N 0.212 120.381 120.200 -0.051 0.000 2.072 181 E HA -0.154 4.197 4.350 0.002 0.000 0.191 181 E C 2.236 178.974 176.600 0.231 0.000 0.985 181 E CA 1.170 57.617 56.400 0.078 0.000 0.801 181 E CB -0.064 29.793 29.700 0.262 0.000 0.750 181 E HN 0.393 nan 8.360 nan 0.000 0.452 182 I N 0.859 121.487 120.570 0.097 0.000 2.226 182 I HA -0.267 3.904 4.170 0.002 0.000 0.245 182 I C 2.467 178.627 176.117 0.073 0.000 1.100 182 I CA 1.056 62.409 61.300 0.088 0.000 1.374 182 I CB -0.227 37.782 38.000 0.016 0.000 1.057 182 I HN 0.012 nan 8.210 nan 0.000 0.413 183 R N 0.606 121.033 120.500 -0.123 0.000 2.105 183 R HA -0.161 4.180 4.340 0.002 0.000 0.239 183 R C 2.356 178.768 176.300 0.188 0.000 1.135 183 R CA 1.329 57.332 56.100 -0.163 0.000 0.967 183 R CB -0.375 29.637 30.300 -0.481 0.000 0.861 183 R HN 0.383 nan 8.270 nan 0.000 0.442 184 R N 0.393 120.973 120.500 0.134 0.000 2.237 184 R HA -0.037 4.304 4.340 0.002 0.000 0.219 184 R C 2.001 178.455 176.300 0.256 0.000 1.080 184 R CA 0.786 56.989 56.100 0.173 0.000 0.995 184 R CB -0.076 30.267 30.300 0.072 0.000 0.875 184 R HN 0.254 nan 8.270 nan 0.000 0.462 185 L N -0.474 120.927 121.223 0.296 0.000 2.375 185 L HA -0.006 4.335 4.340 0.002 0.000 0.215 185 L C 1.828 178.927 176.870 0.380 0.000 1.108 185 L CA 0.330 55.337 54.840 0.279 0.000 0.830 185 L CB 0.221 42.413 42.059 0.222 0.000 0.959 185 L HN -0.017 nan 8.230 nan 0.000 0.457 186 V N -1.227 118.933 119.914 0.410 0.000 2.795 186 V HA -0.007 4.114 4.120 0.002 0.000 0.243 186 V C 0.897 177.213 176.094 0.371 0.000 1.069 186 V CA 0.205 62.760 62.300 0.425 0.000 1.089 186 V CB -0.333 31.797 31.823 0.512 0.000 0.756 186 V HN 0.408 nan 8.190 nan 0.000 0.471 187 N N 1.286 120.217 118.700 0.385 0.000 2.411 187 N HA 0.273 5.014 4.740 0.002 0.000 0.261 187 N C 1.023 176.703 175.510 0.282 0.000 1.248 187 N CA 1.411 54.619 53.050 0.264 0.000 0.885 187 N CB 0.661 39.305 38.487 0.262 0.000 1.062 187 N HN 0.461 nan 8.380 nan 0.000 0.471 188 G N 1.523 110.388 108.800 0.108 0.000 2.159 188 G HA2 -0.199 3.762 3.960 0.002 0.000 0.256 188 G HA3 -0.199 3.762 3.960 0.002 0.000 0.256 188 G C 0.240 174.975 174.900 -0.275 0.000 0.977 188 G CA 0.252 45.372 45.100 0.034 0.000 0.652 188 G HN 0.995 nan 8.290 nan 0.000 0.531 189 A N 0.082 122.654 122.820 -0.413 0.000 2.477 189 A HA 0.764 5.085 4.320 0.002 0.000 0.246 189 A C 1.698 178.951 177.584 -0.551 0.000 1.078 189 A CA 1.004 52.507 52.037 -0.891 0.000 0.770 189 A CB 0.518 19.287 19.000 -0.385 0.000 1.011 189 A HN 1.754 nan 8.150 nan 0.000 0.494 190 A N 2.178 124.656 122.820 -0.570 0.000 1.969 190 A HA 0.239 4.560 4.320 0.002 0.000 0.218 190 A C 0.292 177.495 177.584 -0.637 0.000 1.169 190 A CA 1.172 52.922 52.037 -0.480 0.000 0.635 190 A CB -0.208 18.578 19.000 -0.355 0.000 0.810 190 A HN 0.797 nan 8.150 nan 0.000 0.445 191 Y N -2.526 117.660 120.300 -0.189 0.000 2.504 191 Y HA 0.565 5.116 4.550 0.001 0.000 0.344 191 Y C -0.767 175.002 175.900 -0.219 0.000 1.023 191 Y CA -1.163 56.789 58.100 -0.246 0.000 1.020 191 Y CB 1.829 40.141 38.460 -0.247 0.000 1.282 191 Y HN 0.074 nan 8.280 nan 0.000 0.454 192 L N 3.679 124.813 121.223 -0.148 0.000 2.325 192 L HA 0.678 5.019 4.340 0.002 0.000 0.281 192 L C -1.968 174.768 176.870 -0.224 0.000 1.004 192 L CA -0.575 54.233 54.840 -0.052 0.000 0.823 192 L CB 0.250 42.317 42.059 0.013 0.000 1.236 192 L HN 0.434 nan 8.230 nan 0.000 0.415 193 F N 3.452 123.457 119.950 0.091 0.000 2.458 193 F HA 0.788 5.316 4.527 0.001 0.000 0.336 193 F C 0.608 176.445 175.800 0.062 0.000 1.114 193 F CA -0.114 57.909 58.000 0.039 0.000 0.987 193 F CB 2.150 41.178 39.000 0.045 0.000 1.130 193 F HN 0.638 nan 8.300 nan 0.000 0.458 194 T N -0.575 114.097 114.554 0.196 0.000 2.762 194 T HA 0.488 4.839 4.350 0.002 0.000 0.301 194 T C -0.812 173.953 174.700 0.110 0.000 1.299 194 T CA -1.178 61.028 62.100 0.176 0.000 1.005 194 T CB 1.607 70.612 68.868 0.227 0.000 1.377 194 T HN 0.491 nan 8.240 nan 0.000 0.504 195 N N 0.173 118.943 118.700 0.118 0.000 2.418 195 N HA 0.250 4.991 4.740 0.002 0.000 0.283 195 N C 0.736 176.337 175.510 0.152 0.000 1.267 195 N CA -0.023 53.080 53.050 0.090 0.000 0.975 195 N CB 0.097 38.634 38.487 0.082 0.000 1.167 195 N HN 0.769 nan 8.380 nan 0.000 0.581 196 D N -1.301 119.183 120.400 0.141 0.000 2.144 196 D HA -0.230 4.411 4.640 0.002 0.000 0.200 196 D C 1.687 178.130 176.300 0.238 0.000 0.978 196 D CA 1.235 55.352 54.000 0.196 0.000 0.833 196 D CB -0.922 39.964 40.800 0.144 0.000 0.961 196 D HN 0.619 nan 8.370 nan 0.000 0.470 197 Y N 1.528 121.885 120.300 0.096 0.000 2.128 197 Y HA -0.160 4.391 4.550 0.001 0.000 0.284 197 Y C 2.070 178.019 175.900 0.082 0.000 1.154 197 Y CA 2.124 60.266 58.100 0.070 0.000 1.149 197 Y CB -0.170 38.315 38.460 0.041 0.000 0.976 197 Y HN -0.053 nan 8.280 nan 0.000 0.505 198 E N -0.530 119.742 120.200 0.119 0.000 2.150 198 E HA -0.238 4.113 4.350 0.002 0.000 0.193 198 E C 2.036 178.685 176.600 0.082 0.000 0.985 198 E CA 1.052 57.481 56.400 0.048 0.000 0.814 198 E CB -0.647 29.152 29.700 0.165 0.000 0.752 198 E HN 0.736 nan 8.360 nan 0.000 0.466 199 W N 2.068 123.353 121.300 -0.024 0.000 2.355 199 W HA -0.200 4.461 4.660 0.001 0.000 0.309 199 W C 0.966 177.462 176.519 -0.037 0.000 1.206 199 W CA 1.178 58.517 57.345 -0.011 0.000 1.284 199 W CB -0.014 29.447 29.460 0.003 0.000 1.145 199 W HN 0.031 nan 8.180 nan 0.000 0.502 200 D N 1.073 121.355 120.400 -0.196 0.000 2.117 200 D HA -0.195 4.445 4.640 0.002 0.000 0.197 200 D C 2.096 178.193 176.300 -0.339 0.000 0.987 200 D CA 1.403 55.207 54.000 -0.326 0.000 0.829 200 D CB -0.702 39.999 40.800 -0.164 0.000 0.961 200 D HN 0.152 nan 8.370 nan 0.000 0.460 201 L N 0.914 121.932 121.223 -0.342 0.000 2.012 201 L HA -0.107 4.234 4.340 0.002 0.000 0.210 201 L C 2.313 179.049 176.870 -0.223 0.000 1.073 201 L CA 1.306 55.957 54.840 -0.315 0.000 0.748 201 L CB -0.770 41.050 42.059 -0.398 0.000 0.891 201 L HN 0.054 nan 8.230 nan 0.000 0.431 202 L N -1.385 119.725 121.223 -0.187 0.000 2.012 202 L HA -0.271 4.070 4.340 0.002 0.000 0.210 202 L C 2.417 179.168 176.870 -0.198 0.000 1.073 202 L CA 1.638 56.403 54.840 -0.125 0.000 0.748 202 L CB -0.224 41.836 42.059 0.002 0.000 0.891 202 L HN 0.307 nan 8.230 nan 0.000 0.431 203 L N -1.131 119.865 121.223 -0.378 0.000 2.017 203 L HA -0.225 4.116 4.340 0.002 0.000 0.208 203 L C 2.801 179.550 176.870 -0.201 0.000 1.073 203 L CA 1.514 56.156 54.840 -0.329 0.000 0.745 203 L CB -0.733 41.014 42.059 -0.519 0.000 0.894 203 L HN 0.321 nan 8.230 nan 0.000 0.432 204 S N -0.211 115.364 115.700 -0.208 0.000 2.368 204 S HA -0.173 4.298 4.470 0.002 0.000 0.225 204 S C 1.995 176.513 174.600 -0.137 0.000 1.030 204 S CA 1.355 59.464 58.200 -0.152 0.000 0.999 204 S CB 0.022 63.134 63.200 -0.147 0.000 0.844 204 S HN 0.331 nan 8.310 nan 0.000 0.459 205 K N 0.188 120.500 120.400 -0.147 0.000 2.062 205 K HA -0.031 4.290 4.320 0.002 0.000 0.205 205 K C 2.405 178.897 176.600 -0.181 0.000 1.051 205 K CA 1.642 57.847 56.287 -0.136 0.000 0.941 205 K CB -0.490 31.942 32.500 -0.114 0.000 0.719 205 K HN 0.630 nan 8.250 nan 0.000 0.440 206 T N -2.260 112.154 114.554 -0.232 0.000 2.951 206 T HA 0.030 4.381 4.350 0.002 0.000 0.268 206 T C 1.639 176.099 174.700 -0.399 0.000 1.073 206 T CA 0.927 62.774 62.100 -0.421 0.000 1.134 206 T CB -0.190 68.306 68.868 -0.620 0.000 0.884 206 T HN 0.389 nan 8.240 nan 0.000 0.479 207 G N 0.069 108.743 108.800 -0.209 0.000 2.184 207 G HA2 -0.205 3.756 3.960 0.002 0.000 0.264 207 G HA3 -0.205 3.756 3.960 0.002 0.000 0.264 207 G C -0.059 174.845 174.900 0.006 0.000 0.975 207 G CA -0.010 45.021 45.100 -0.116 0.000 0.642 207 G HN 0.498 nan 8.290 nan 0.000 0.536 208 W N 2.009 123.263 121.300 -0.075 0.000 2.202 208 W HA 0.633 5.294 4.660 0.001 0.000 0.332 208 W C 1.235 177.700 176.519 -0.090 0.000 1.263 208 W CA -0.506 56.801 57.345 -0.064 0.000 1.223 208 W CB 0.913 30.342 29.460 -0.052 0.000 1.128 208 W HN 0.481 nan 8.180 nan 0.000 0.573 209 S N 0.312 116.117 115.700 0.174 0.000 2.645 209 S HA 0.076 4.547 4.470 0.002 0.000 0.266 209 S C 1.072 175.704 174.600 0.053 0.000 1.258 209 S CA -0.296 57.943 58.200 0.064 0.000 0.990 209 S CB 1.504 64.732 63.200 0.047 0.000 0.967 209 S HN 0.593 nan 8.310 nan 0.000 0.556 210 E N 0.981 121.224 120.200 0.072 0.000 2.085 210 E HA -0.203 4.148 4.350 0.002 0.000 0.194 210 E C 2.075 178.741 176.600 0.109 0.000 0.994 210 E CA 1.371 57.892 56.400 0.201 0.000 0.801 210 E CB -0.653 29.226 29.700 0.298 0.000 0.743 210 E HN 0.822 nan 8.360 nan 0.000 0.453 211 A N 1.137 123.981 122.820 0.041 0.000 1.933 211 A HA -0.211 4.110 4.320 0.002 0.000 0.218 211 A C 1.808 179.341 177.584 -0.084 0.000 1.175 211 A CA 1.780 53.810 52.037 -0.012 0.000 0.628 211 A CB -0.494 18.501 19.000 -0.008 0.000 0.814 211 A HN 0.308 nan 8.150 nan 0.000 0.444 212 D N -0.187 120.142 120.400 -0.119 0.000 2.123 212 D HA -0.112 4.529 4.640 0.002 0.000 0.196 212 D C 2.059 178.027 176.300 -0.553 0.000 0.992 212 D CA 1.506 55.320 54.000 -0.309 0.000 0.833 212 D CB -0.386 40.228 40.800 -0.311 0.000 0.954 212 D HN 0.251 nan 8.370 nan 0.000 0.455 213 V N 1.063 120.738 119.914 -0.398 0.000 2.358 213 V HA -0.200 3.921 4.120 0.002 0.000 0.246 213 V C 2.357 178.325 176.094 -0.210 0.000 1.047 213 V CA 1.096 63.184 62.300 -0.355 0.000 1.035 213 V CB -0.295 31.587 31.823 0.097 0.000 0.658 213 V HN 0.180 nan 8.190 nan 0.000 0.452 214 M N 0.074 119.610 119.600 -0.107 0.000 2.374 214 M HA -0.006 4.475 4.480 0.002 0.000 0.264 214 M C 2.210 178.433 176.300 -0.127 0.000 1.067 214 M CA 1.658 56.900 55.300 -0.097 0.000 1.103 214 M CB -1.494 31.071 32.600 -0.058 0.000 1.402 214 M HN 0.394 nan 8.290 nan 0.000 0.444 215 A N -0.618 122.110 122.820 -0.155 0.000 2.168 215 A HA -0.090 4.231 4.320 0.002 0.000 0.215 215 A C 1.990 179.482 177.584 -0.154 0.000 1.152 215 A CA 0.980 52.932 52.037 -0.142 0.000 0.716 215 A CB -0.297 18.621 19.000 -0.137 0.000 0.794 215 A HN 0.621 nan 8.150 nan 0.000 0.465 216 Q N -0.929 118.751 119.800 -0.200 0.000 2.280 216 Q HA 0.330 4.671 4.340 0.002 0.000 0.228 216 Q C 0.271 176.186 176.000 -0.142 0.000 0.857 216 Q CA 0.084 55.781 55.803 -0.177 0.000 0.939 216 Q CB 0.524 29.099 28.738 -0.272 0.000 1.114 216 Q HN 0.865 nan 8.270 nan 0.000 0.514 217 I N -3.514 116.964 120.570 -0.154 0.000 2.957 217 I HA 0.440 4.610 4.170 0.002 0.000 0.310 217 I C -0.312 175.693 176.117 -0.186 0.000 1.063 217 I CA -0.899 60.301 61.300 -0.167 0.000 1.033 217 I CB 1.933 39.848 38.000 -0.142 0.000 1.230 217 I HN -0.273 nan 8.210 nan 0.000 0.447 218 D N 1.865 122.120 120.400 -0.241 0.000 2.327 218 D HA 0.259 4.900 4.640 0.002 0.000 0.205 218 D C -0.116 176.034 176.300 -0.250 0.000 0.989 218 D CA 1.143 54.992 54.000 -0.251 0.000 0.873 218 D CB 0.820 41.432 40.800 -0.313 0.000 0.955 218 D HN 0.365 nan 8.370 nan 0.000 0.515 219 L N -0.171 120.891 121.223 -0.269 0.000 2.611 219 L HA 0.283 4.624 4.340 0.002 0.000 0.260 219 L C -1.246 175.487 176.870 -0.228 0.000 0.924 219 L CA -0.646 54.066 54.840 -0.214 0.000 0.901 219 L CB 2.074 44.030 42.059 -0.172 0.000 1.369 219 L HN -0.301 nan 8.230 nan 0.000 0.415 220 R N 3.738 124.090 120.500 -0.247 0.000 2.312 220 R HA 0.818 5.159 4.340 0.002 0.000 0.311 220 R C -1.760 174.321 176.300 -0.364 0.000 1.004 220 R CA -0.504 55.391 56.100 -0.341 0.000 0.902 220 R CB 1.420 31.444 30.300 -0.460 0.000 1.073 220 R HN 0.510 nan 8.270 nan 0.000 0.457 221 V N 4.185 123.838 119.914 -0.435 0.000 2.407 221 V HA 0.343 4.464 4.120 0.002 0.000 0.291 221 V C -0.648 175.273 176.094 -0.289 0.000 1.018 221 V CA -0.610 61.449 62.300 -0.402 0.000 0.842 221 V CB 1.875 33.348 31.823 -0.583 0.000 0.996 221 V HN 0.863 nan 8.190 nan 0.000 0.426 222 T N 2.889 117.271 114.554 -0.285 0.000 2.833 222 T HA 0.397 4.748 4.350 0.002 0.000 0.297 222 T C 0.227 174.802 174.700 -0.208 0.000 1.015 222 T CA -0.502 61.459 62.100 -0.232 0.000 0.963 222 T CB 1.210 69.880 68.868 -0.330 0.000 0.955 222 T HN 0.842 nan 8.240 nan 0.000 0.449 223 T N 1.322 115.759 114.554 -0.196 0.000 2.913 223 T HA 0.537 4.888 4.350 0.002 0.000 0.297 223 T C 0.539 175.166 174.700 -0.122 0.000 1.029 223 T CA -0.761 61.183 62.100 -0.260 0.000 1.104 223 T CB 0.476 69.150 68.868 -0.323 0.000 0.964 223 T HN 0.488 nan 8.240 nan 0.000 0.532 224 L N 1.917 123.073 121.223 -0.112 0.000 3.289 224 L HA 0.427 4.768 4.340 0.002 0.000 0.291 224 L C 1.642 178.501 176.870 -0.019 0.000 1.279 224 L CA -0.432 54.392 54.840 -0.026 0.000 1.025 224 L CB -0.593 41.478 42.059 0.021 0.000 1.413 224 L HN 1.198 nan 8.230 nan 0.000 0.593 225 G N 2.227 110.999 108.800 -0.045 0.000 2.622 225 G HA2 -0.324 3.637 3.960 0.002 0.000 0.307 225 G HA3 -0.324 3.637 3.960 0.002 0.000 0.307 225 G C -1.243 173.643 174.900 -0.024 0.000 1.226 225 G CA 0.414 45.495 45.100 -0.032 0.000 0.997 225 G HN 0.305 nan 8.290 nan 0.000 0.551 226 P HA 0.049 nan 4.420 nan 0.000 0.230 226 P C 1.125 178.439 177.300 0.025 0.000 1.158 226 P CA 1.498 64.601 63.100 0.006 0.000 0.769 226 P CB -0.027 31.678 31.700 0.008 0.000 0.807 227 K N -0.461 119.961 120.400 0.037 0.000 2.444 227 K HA 0.244 4.565 4.320 0.002 0.000 0.193 227 K C 1.300 177.976 176.600 0.126 0.000 1.024 227 K CA 0.525 56.869 56.287 0.094 0.000 1.077 227 K CB 0.142 32.699 32.500 0.096 0.000 0.833 227 K HN 0.175 nan 8.250 nan 0.000 0.517 228 G N 1.013 109.812 108.800 -0.002 0.000 2.578 228 G HA2 -0.251 3.710 3.960 0.002 0.000 0.232 228 G HA3 -0.251 3.710 3.960 0.002 0.000 0.232 228 G C -0.977 173.780 174.900 -0.237 0.000 1.176 228 G CA -0.269 44.755 45.100 -0.127 0.000 0.968 228 G HN 0.151 nan 8.290 nan 0.000 0.583 229 V N 1.133 120.827 119.914 -0.367 0.000 2.932 229 V HA 0.653 4.774 4.120 0.002 0.000 0.307 229 V C -1.713 174.229 176.094 -0.254 0.000 1.147 229 V CA -0.572 61.523 62.300 -0.341 0.000 0.951 229 V CB 2.091 33.623 31.823 -0.484 0.000 1.031 229 V HN 0.845 nan 8.190 nan 0.000 0.426 230 D N 5.266 125.582 120.400 -0.140 0.000 2.217 230 D HA 0.577 5.218 4.640 0.002 0.000 0.243 230 D C -0.728 175.482 176.300 -0.149 0.000 1.054 230 D CA 0.099 54.054 54.000 -0.075 0.000 0.838 230 D CB 1.966 42.731 40.800 -0.058 0.000 1.162 230 D HN 0.474 nan 8.370 nan 0.000 0.472 231 L N 1.531 122.693 121.223 -0.102 0.000 2.325 231 L HA 0.545 4.886 4.340 0.002 0.000 0.281 231 L C -0.586 176.227 176.870 -0.095 0.000 1.004 231 L CA -1.006 53.768 54.840 -0.110 0.000 0.823 231 L CB 1.815 43.858 42.059 -0.027 0.000 1.236 231 L HN -0.072 nan 8.230 nan 0.000 0.415 232 V N 2.367 122.196 119.914 -0.142 0.000 2.444 232 V HA 0.367 4.488 4.120 0.002 0.000 0.294 232 V C -0.141 175.882 176.094 -0.117 0.000 1.022 232 V CA -0.686 61.538 62.300 -0.128 0.000 0.850 232 V CB 1.928 33.646 31.823 -0.176 0.000 0.992 232 V HN 0.719 nan 8.190 nan 0.000 0.426 233 E N 5.281 125.432 120.200 -0.082 0.000 2.248 233 E HA 0.326 4.677 4.350 0.002 0.000 0.272 233 E C -1.857 174.696 176.600 -0.078 0.000 1.008 233 E CA -1.817 54.535 56.400 -0.079 0.000 0.856 233 E CB 1.556 31.224 29.700 -0.054 0.000 1.120 233 E HN 0.374 nan 8.360 nan 0.000 0.397 234 P HA -0.187 nan 4.420 nan 0.000 0.221 234 P C 0.632 177.898 177.300 -0.057 0.000 1.145 234 P CA 1.130 64.183 63.100 -0.077 0.000 0.795 234 P CB 0.107 31.755 31.700 -0.086 0.000 0.775 235 D N -1.569 118.801 120.400 -0.050 0.000 2.317 235 D HA 0.004 4.645 4.640 0.002 0.000 0.211 235 D C 1.495 177.777 176.300 -0.030 0.000 0.966 235 D CA 1.171 55.148 54.000 -0.037 0.000 0.876 235 D CB -0.789 39.992 40.800 -0.033 0.000 0.927 235 D HN 0.245 nan 8.370 nan 0.000 0.519 236 G N -0.617 108.162 108.800 -0.034 0.000 2.184 236 G HA2 -0.213 3.748 3.960 0.002 0.000 0.206 236 G HA3 -0.213 3.748 3.960 0.002 0.000 0.206 236 G C 0.262 175.148 174.900 -0.023 0.000 0.995 236 G CA 0.106 45.191 45.100 -0.026 0.000 0.651 236 G HN 0.416 nan 8.290 nan 0.000 0.511 237 T N 2.385 116.924 114.554 -0.024 0.000 2.853 237 T HA 0.494 4.845 4.350 0.002 0.000 0.298 237 T C 0.647 175.334 174.700 -0.021 0.000 0.978 237 T CA 1.103 63.193 62.100 -0.017 0.000 1.152 237 T CB 1.153 70.013 68.868 -0.014 0.000 0.914 237 T HN 1.017 nan 8.240 nan 0.000 0.539 238 T N 1.217 115.764 114.554 -0.011 0.000 2.841 238 T HA 0.740 5.091 4.350 0.002 0.000 0.283 238 T C -0.517 174.192 174.700 0.015 0.000 1.000 238 T CA -0.907 61.188 62.100 -0.010 0.000 0.977 238 T CB 0.779 69.641 68.868 -0.011 0.000 0.979 238 T HN 0.446 nan 8.240 nan 0.000 0.446 239 I N 3.276 123.858 120.570 0.020 0.000 2.436 239 I HA 0.338 4.509 4.170 0.002 0.000 0.289 239 I C -0.268 175.886 176.117 0.062 0.000 1.010 239 I CA -0.904 60.422 61.300 0.042 0.000 1.098 239 I CB 1.726 39.745 38.000 0.033 0.000 1.266 239 I HN 0.717 nan 8.210 nan 0.000 0.434 240 H N 6.733 125.800 119.070 -0.005 0.000 2.511 240 H HA 0.573 5.130 4.556 0.002 0.000 0.328 240 H C -1.748 173.591 175.328 0.018 0.000 1.044 240 H CA -0.493 55.552 56.048 -0.005 0.000 1.212 240 H CB 1.895 31.653 29.762 -0.006 0.000 1.428 240 H HN 0.289 nan 8.280 nan 0.000 0.483 241 V N 4.867 124.492 119.914 -0.480 0.000 2.487 241 V HA 0.345 4.466 4.120 0.002 0.000 0.298 241 V C 0.931 176.833 176.094 -0.320 0.000 1.028 241 V CA -0.622 61.529 62.300 -0.248 0.000 0.860 241 V CB 1.554 33.301 31.823 -0.126 0.000 0.991 241 V HN 0.933 nan 8.190 nan 0.000 0.427 242 G N 2.633 111.418 108.800 -0.026 0.000 2.599 242 G HA2 0.487 4.447 3.960 0.002 0.000 0.264 242 G HA3 0.487 4.447 3.960 0.002 0.000 0.264 242 G C 0.137 175.117 174.900 0.135 0.000 1.200 242 G CA -0.110 45.028 45.100 0.064 0.000 0.896 242 G HN 1.029 nan 8.290 nan 0.000 0.536 243 V N -1.220 118.743 119.914 0.081 0.000 3.237 243 V HA 0.421 4.542 4.120 0.002 0.000 0.305 243 V C 0.564 176.696 176.094 0.063 0.000 1.096 243 V CA -0.794 61.557 62.300 0.085 0.000 1.130 243 V CB 1.068 32.911 31.823 0.034 0.000 1.048 243 V HN 0.459 nan 8.190 nan 0.000 0.484 244 V N 4.593 124.541 119.914 0.056 0.000 2.455 244 V HA 0.271 4.392 4.120 0.002 0.000 0.273 244 V C -1.899 174.170 176.094 -0.041 0.000 1.045 244 V CA -1.128 61.139 62.300 -0.055 0.000 0.976 244 V CB 0.527 32.344 31.823 -0.011 0.000 0.993 244 V HN 0.952 nan 8.190 nan 0.000 0.475 245 P HA 0.095 nan 4.420 nan 0.000 0.264 245 P C -0.218 177.065 177.300 -0.028 0.000 1.193 245 P CA -0.006 63.070 63.100 -0.040 0.000 0.763 245 P CB 0.409 32.080 31.700 -0.049 0.000 0.810 246 E N 1.847 122.038 120.200 -0.015 0.000 2.319 246 E HA 0.132 4.483 4.350 0.002 0.000 0.268 246 E C 0.163 176.758 176.600 -0.008 0.000 1.050 246 E CA -0.402 55.993 56.400 -0.008 0.000 0.878 246 E CB 0.671 30.369 29.700 -0.003 0.000 1.066 246 E HN 0.431 nan 8.360 nan 0.000 0.406 247 T N -1.507 113.045 114.554 -0.003 0.000 3.044 247 T HA 0.138 4.489 4.350 0.002 0.000 0.250 247 T C 0.526 175.228 174.700 0.003 0.000 1.081 247 T CA 0.295 62.394 62.100 -0.001 0.000 1.040 247 T CB -0.211 68.657 68.868 0.001 0.000 0.962 247 T HN 0.548 nan 8.240 nan 0.000 0.506 248 S N -0.787 114.916 115.700 0.005 0.000 2.543 248 S HA 0.600 5.071 4.470 0.002 0.000 0.274 248 S C -0.803 173.800 174.600 0.006 0.000 1.149 248 S CA -0.514 57.690 58.200 0.007 0.000 0.866 248 S CB 1.158 64.365 63.200 0.012 0.000 1.111 248 S HN 0.520 nan 8.310 nan 0.000 0.457 249 Q N 1.146 120.949 119.800 0.004 0.000 3.091 249 Q HA 0.482 4.823 4.340 0.002 0.000 0.301 249 Q C 0.779 176.782 176.000 0.004 0.000 1.337 249 Q CA -0.044 55.760 55.803 0.002 0.000 1.083 249 Q CB -0.752 27.985 28.738 -0.001 0.000 1.477 249 Q HN 0.852 nan 8.270 nan 0.000 0.537 250 T N 0.493 115.052 114.554 0.008 0.000 2.737 250 T HA 0.013 4.364 4.350 0.002 0.000 0.265 250 T C 0.302 175.008 174.700 0.009 0.000 1.038 250 T CA 1.594 63.701 62.100 0.013 0.000 1.144 250 T CB 0.181 69.062 68.868 0.022 0.000 0.866 250 T HN 0.762 nan 8.240 nan 0.000 0.434 251 D N -0.275 120.126 120.400 0.002 0.000 2.484 251 D HA 0.185 4.826 4.640 0.002 0.000 0.206 251 D C -2.460 173.832 176.300 -0.014 0.000 1.322 251 D CA -1.387 52.610 54.000 -0.005 0.000 0.913 251 D CB 1.404 42.197 40.800 -0.011 0.000 1.559 251 D HN -0.096 nan 8.370 nan 0.000 0.565 252 P HA 0.035 nan 4.420 nan 0.000 0.241 252 P C 0.499 177.783 177.300 -0.026 0.000 1.191 252 P CA 0.248 63.335 63.100 -0.021 0.000 0.771 252 P CB -0.286 31.401 31.700 -0.022 0.000 0.929 253 T N -2.532 112.004 114.554 -0.029 0.000 2.928 253 T HA 0.340 4.691 4.350 0.002 0.000 0.305 253 T C 1.378 176.064 174.700 -0.022 0.000 1.035 253 T CA 0.623 62.704 62.100 -0.032 0.000 1.145 253 T CB -0.119 68.724 68.868 -0.041 0.000 0.963 253 T HN 0.307 nan 8.240 nan 0.000 0.545 254 G N 1.839 110.633 108.800 -0.009 0.000 2.179 254 G HA2 -0.300 3.661 3.960 0.002 0.000 0.260 254 G HA3 -0.300 3.661 3.960 0.002 0.000 0.260 254 G C 0.763 175.664 174.900 0.001 0.000 0.977 254 G CA 0.226 45.335 45.100 0.014 0.000 0.641 254 G HN 0.920 nan 8.290 nan 0.000 0.533 255 V N 0.985 120.890 119.914 -0.013 0.000 2.453 255 V HA 0.073 4.194 4.120 0.002 0.000 0.247 255 V C 3.028 179.133 176.094 0.019 0.000 1.048 255 V CA 2.964 65.253 62.300 -0.018 0.000 1.049 255 V CB -0.866 30.944 31.823 -0.021 0.000 0.672 255 V HN 0.656 nan 8.190 nan 0.000 0.457 256 G N -0.218 108.593 108.800 0.018 0.000 2.418 256 G HA2 -0.239 3.722 3.960 0.002 0.000 0.217 256 G HA3 -0.239 3.722 3.960 0.002 0.000 0.217 256 G C 1.234 176.165 174.900 0.050 0.000 1.158 256 G CA 0.983 46.106 45.100 0.038 0.000 0.771 256 G HN 0.492 nan 8.290 nan 0.000 0.545 257 D N 1.164 121.580 120.400 0.027 0.000 2.123 257 D HA -0.077 4.564 4.640 0.002 0.000 0.196 257 D C 2.826 179.136 176.300 0.017 0.000 0.992 257 D CA 1.299 55.311 54.000 0.021 0.000 0.833 257 D CB -0.485 40.350 40.800 0.059 0.000 0.954 257 D HN 0.313 nan 8.370 nan 0.000 0.455 258 A N 0.540 123.368 122.820 0.013 0.000 1.902 258 A HA -0.174 4.147 4.320 0.002 0.000 0.217 258 A C 2.135 179.690 177.584 -0.048 0.000 1.181 258 A CA 1.087 53.091 52.037 -0.055 0.000 0.623 258 A CB -1.040 17.852 19.000 -0.180 0.000 0.818 258 A HN 0.249 nan 8.150 nan 0.000 0.443 259 F N 0.648 120.541 119.950 -0.095 0.000 2.095 259 F HA -0.195 4.333 4.527 0.002 0.000 0.298 259 F C 2.393 178.158 175.800 -0.059 0.000 1.104 259 F CA 2.075 60.038 58.000 -0.063 0.000 1.232 259 F CB -0.224 38.742 39.000 -0.056 0.000 0.987 259 F HN 0.116 nan 8.300 nan 0.000 0.475 260 R N 0.206 120.679 120.500 -0.045 0.000 2.091 260 R HA -0.141 4.200 4.340 0.002 0.000 0.238 260 R C 2.503 178.648 176.300 -0.258 0.000 1.136 260 R CA 1.425 57.343 56.100 -0.304 0.000 0.959 260 R CB -0.931 29.063 30.300 -0.511 0.000 0.856 260 R HN 0.411 nan 8.270 nan 0.000 0.437 261 A N 0.501 123.218 122.820 -0.172 0.000 1.877 261 A HA -0.078 4.243 4.320 0.002 0.000 0.216 261 A C 2.399 179.884 177.584 -0.165 0.000 1.186 261 A CA 1.769 53.730 52.037 -0.127 0.000 0.620 261 A CB -1.223 17.755 19.000 -0.036 0.000 0.822 261 A HN 0.476 nan 8.150 nan 0.000 0.443 262 G N -1.326 107.349 108.800 -0.209 0.000 2.418 262 G HA2 -0.205 3.756 3.960 0.002 0.000 0.217 262 G HA3 -0.205 3.756 3.960 0.002 0.000 0.217 262 G C 1.475 176.223 174.900 -0.253 0.000 1.158 262 G CA 1.132 46.093 45.100 -0.233 0.000 0.771 262 G HN 0.497 nan 8.290 nan 0.000 0.545 263 F N 1.135 120.778 119.950 -0.510 0.000 2.102 263 F HA 0.047 4.575 4.527 0.001 0.000 0.298 263 F C 2.365 178.009 175.800 -0.259 0.000 1.105 263 F CA 1.265 58.998 58.000 -0.445 0.000 1.239 263 F CB -0.161 38.495 39.000 -0.574 0.000 0.991 263 F HN 0.039 nan 8.300 nan 0.000 0.474 264 L N -0.683 120.408 121.223 -0.219 0.000 2.156 264 L HA -0.152 4.189 4.340 0.002 0.000 0.208 264 L C 2.281 179.008 176.870 -0.238 0.000 1.095 264 L CA 1.377 56.061 54.840 -0.260 0.000 0.770 264 L CB -0.978 40.994 42.059 -0.145 0.000 0.914 264 L HN 0.135 nan 8.230 nan 0.000 0.439 265 T N -0.271 114.158 114.554 -0.208 0.000 2.746 265 T HA -0.133 4.218 4.350 0.002 0.000 0.267 265 T C 1.877 176.462 174.700 -0.192 0.000 1.039 265 T CA 1.398 63.393 62.100 -0.174 0.000 1.142 265 T CB -0.506 68.260 68.868 -0.171 0.000 0.866 265 T HN 0.549 nan 8.240 nan 0.000 0.444 266 G N 1.930 110.579 108.800 -0.251 0.000 2.446 266 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 266 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 266 G C 1.789 176.533 174.900 -0.261 0.000 1.168 266 G CA 0.355 45.306 45.100 -0.247 0.000 0.771 266 G HN 0.296 nan 8.290 nan 0.000 0.551 267 R N 0.571 120.847 120.500 -0.373 0.000 2.081 267 R HA -0.012 4.329 4.340 0.002 0.000 0.235 267 R C 2.835 179.050 176.300 -0.142 0.000 1.131 267 R CA 1.278 57.208 56.100 -0.284 0.000 0.960 267 R CB -1.282 28.819 30.300 -0.333 0.000 0.856 267 R HN 0.409 nan 8.270 nan 0.000 0.436 268 S N 0.501 116.125 115.700 -0.127 0.000 2.423 268 S HA -0.031 4.439 4.470 0.002 0.000 0.231 268 S C 1.660 176.222 174.600 -0.063 0.000 1.014 268 S CA 1.020 59.178 58.200 -0.070 0.000 0.965 268 S CB 0.002 63.166 63.200 -0.060 0.000 0.785 268 S HN 0.417 nan 8.310 nan 0.000 0.495 269 A N -0.427 122.344 122.820 -0.081 0.000 2.251 269 A HA 0.529 4.849 4.320 0.002 0.000 0.209 269 A C 1.553 179.104 177.584 -0.056 0.000 1.187 269 A CA 0.738 52.738 52.037 -0.061 0.000 0.823 269 A CB -0.853 18.110 19.000 -0.062 0.000 0.846 269 A HN 1.250 nan 8.150 nan 0.000 0.486 270 G N -1.160 107.600 108.800 -0.067 0.000 2.157 270 G HA2 -0.198 3.763 3.960 0.002 0.000 0.239 270 G HA3 -0.198 3.763 3.960 0.002 0.000 0.239 270 G C 0.120 174.981 174.900 -0.065 0.000 0.982 270 G CA 0.160 45.226 45.100 -0.056 0.000 0.650 270 G HN 0.410 nan 8.290 nan 0.000 0.527 271 L N 0.912 122.080 121.223 -0.091 0.000 2.452 271 L HA 0.530 4.871 4.340 0.002 0.000 0.267 271 L C 1.725 178.536 176.870 -0.098 0.000 1.188 271 L CA 0.003 54.786 54.840 -0.095 0.000 0.821 271 L CB 0.351 42.340 42.059 -0.117 0.000 1.102 271 L HN 0.239 nan 8.230 nan 0.000 0.470 272 G N 1.216 109.975 108.800 -0.069 0.000 2.631 272 G HA2 0.226 4.187 3.960 0.002 0.000 0.271 272 G HA3 0.226 4.187 3.960 0.002 0.000 0.271 272 G C 0.916 175.791 174.900 -0.042 0.000 1.302 272 G CA -0.563 44.511 45.100 -0.045 0.000 1.002 272 G HN 0.637 nan 8.290 nan 0.000 0.519 273 L N -0.922 120.313 121.223 0.019 0.000 2.017 273 L HA -0.065 4.276 4.340 0.002 0.000 0.208 273 L C 2.820 179.764 176.870 0.123 0.000 1.073 273 L CA 1.863 56.774 54.840 0.119 0.000 0.745 273 L CB -0.379 41.767 42.059 0.145 0.000 0.894 273 L HN 0.837 nan 8.230 nan 0.000 0.432 274 E N 0.151 120.378 120.200 0.045 0.000 2.051 274 E HA -0.235 4.116 4.350 0.002 0.000 0.192 274 E C 2.423 178.987 176.600 -0.061 0.000 0.991 274 E CA 1.052 57.451 56.400 -0.002 0.000 0.799 274 E CB 0.128 29.815 29.700 -0.021 0.000 0.748 274 E HN 0.262 nan 8.360 nan 0.000 0.449 275 R N 0.322 120.779 120.500 -0.071 0.000 2.081 275 R HA -0.044 4.297 4.340 0.002 0.000 0.235 275 R C 2.554 178.790 176.300 -0.106 0.000 1.131 275 R CA 1.258 57.293 56.100 -0.108 0.000 0.960 275 R CB -0.703 29.541 30.300 -0.095 0.000 0.856 275 R HN 0.166 nan 8.270 nan 0.000 0.436 276 S N 1.059 116.697 115.700 -0.104 0.000 2.368 276 S HA -0.096 4.375 4.470 0.002 0.000 0.225 276 S C 2.062 176.677 174.600 0.025 0.000 1.030 276 S CA 1.219 59.311 58.200 -0.179 0.000 0.999 276 S CB -0.157 62.717 63.200 -0.544 0.000 0.844 276 S HN 0.473 nan 8.310 nan 0.000 0.459 277 A N 1.204 124.157 122.820 0.222 0.000 1.969 277 A HA -0.147 4.174 4.320 0.002 0.000 0.218 277 A C 2.089 179.714 177.584 0.070 0.000 1.169 277 A CA 1.279 53.473 52.037 0.261 0.000 0.635 277 A CB -0.526 18.637 19.000 0.273 0.000 0.810 277 A HN 0.529 nan 8.150 nan 0.000 0.445 278 Q N -1.149 118.569 119.800 -0.137 0.000 2.079 278 Q HA -0.122 4.219 4.340 0.002 0.000 0.200 278 Q C 2.076 178.062 176.000 -0.023 0.000 0.974 278 Q CA 1.384 56.987 55.803 -0.334 0.000 0.840 278 Q CB -0.305 28.015 28.738 -0.697 0.000 0.898 278 Q HN 0.579 nan 8.270 nan 0.000 0.430 279 L N 0.438 121.636 121.223 -0.041 0.000 2.046 279 L HA -0.065 4.276 4.340 0.002 0.000 0.208 279 L C 2.077 178.920 176.870 -0.045 0.000 1.077 279 L CA 2.303 57.139 54.840 -0.006 0.000 0.747 279 L CB -1.052 40.973 42.059 -0.056 0.000 0.896 279 L HN 0.192 nan 8.230 nan 0.000 0.432 280 G N -1.685 107.007 108.800 -0.180 0.000 2.422 280 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 280 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 280 G C 1.567 176.459 174.900 -0.015 0.000 1.146 280 G CA 0.911 45.761 45.100 -0.417 0.000 0.769 280 G HN 0.493 nan 8.290 nan 0.000 0.547 281 S N 0.159 115.990 115.700 0.218 0.000 2.383 281 S HA -0.081 4.390 4.470 0.002 0.000 0.227 281 S C 2.132 176.852 174.600 0.201 0.000 1.026 281 S CA 1.038 59.437 58.200 0.332 0.000 0.981 281 S CB -0.206 63.220 63.200 0.377 0.000 0.818 281 S HN 0.288 nan 8.310 nan 0.000 0.472 282 L N 2.037 123.367 121.223 0.178 0.000 2.027 282 L HA -0.025 4.316 4.340 0.002 0.000 0.206 282 L C 2.145 179.057 176.870 0.070 0.000 1.074 282 L CA 1.593 56.516 54.840 0.140 0.000 0.745 282 L CB -0.719 41.452 42.059 0.186 0.000 0.898 282 L HN 0.127 nan 8.230 nan 0.000 0.433 283 V N 0.371 120.293 119.914 0.013 0.000 2.332 283 V HA -0.307 3.814 4.120 0.002 0.000 0.248 283 V C 2.847 178.791 176.094 -0.250 0.000 1.055 283 V CA 1.614 63.802 62.300 -0.187 0.000 1.038 283 V CB -1.698 29.971 31.823 -0.256 0.000 0.651 283 V HN 0.617 nan 8.190 nan 0.000 0.450 284 A N -0.360 122.417 122.820 -0.072 0.000 1.883 284 A HA -0.207 4.114 4.320 0.002 0.000 0.217 284 A C 2.481 180.030 177.584 -0.058 0.000 1.186 284 A CA 2.265 54.285 52.037 -0.028 0.000 0.624 284 A CB -0.841 18.235 19.000 0.125 0.000 0.822 284 A HN 0.352 nan 8.150 nan 0.000 0.444 285 V N -0.070 119.833 119.914 -0.019 0.000 2.548 285 V HA -0.140 3.981 4.120 0.002 0.000 0.249 285 V C 2.353 178.428 176.094 -0.033 0.000 1.055 285 V CA 1.705 63.997 62.300 -0.014 0.000 1.065 285 V CB -0.411 31.418 31.823 0.010 0.000 0.681 285 V HN 0.578 nan 8.190 nan 0.000 0.462 286 L N -0.781 120.404 121.223 -0.064 0.000 2.083 286 L HA -0.137 4.204 4.340 0.002 0.000 0.209 286 L C 2.425 179.245 176.870 -0.084 0.000 1.083 286 L CA 1.386 56.204 54.840 -0.036 0.000 0.752 286 L CB -0.572 41.478 42.059 -0.015 0.000 0.899 286 L HN 0.234 nan 8.230 nan 0.000 0.433 287 V N -0.415 119.340 119.914 -0.265 0.000 2.488 287 V HA -0.226 3.895 4.120 0.002 0.000 0.246 287 V C 2.286 178.344 176.094 -0.059 0.000 1.046 287 V CA 1.086 63.259 62.300 -0.212 0.000 1.053 287 V CB -0.256 31.372 31.823 -0.326 0.000 0.679 287 V HN 0.307 nan 8.190 nan 0.000 0.458 288 L N 0.617 121.807 121.223 -0.054 0.000 2.127 288 L HA -0.142 4.199 4.340 0.002 0.000 0.211 288 L C 2.049 178.920 176.870 0.001 0.000 1.089 288 L CA 1.919 56.746 54.840 -0.021 0.000 0.757 288 L CB -0.613 41.435 42.059 -0.017 0.000 0.899 288 L HN 0.386 nan 8.230 nan 0.000 0.434 289 E N -1.360 118.849 120.200 0.014 0.000 2.476 289 E HA 0.079 4.430 4.350 0.002 0.000 0.191 289 E C 0.237 176.872 176.600 0.058 0.000 1.064 289 E CA 0.003 56.424 56.400 0.034 0.000 0.866 289 E CB 0.199 29.922 29.700 0.040 0.000 0.952 289 E HN 0.333 nan 8.360 nan 0.000 0.492 290 S N 0.634 116.373 115.700 0.065 0.000 2.542 290 S HA 0.270 4.741 4.470 0.002 0.000 0.293 290 S C -0.234 174.388 174.600 0.036 0.000 1.089 290 S CA -0.835 57.419 58.200 0.089 0.000 0.961 290 S CB 1.366 64.676 63.200 0.184 0.000 1.062 290 S HN 0.139 nan 8.310 nan 0.000 0.483 291 T N 1.472 116.039 114.554 0.021 0.000 2.856 291 T HA 0.694 5.045 4.350 0.002 0.000 0.292 291 T C 0.852 175.413 174.700 -0.231 0.000 0.980 291 T CA 0.336 62.410 62.100 -0.044 0.000 1.091 291 T CB 0.381 69.271 68.868 0.036 0.000 0.936 291 T HN 1.766 nan 8.240 nan 0.000 0.503 292 G N 2.208 110.713 108.800 -0.493 0.000 2.698 292 G HA2 -0.077 3.884 3.960 0.002 0.000 0.225 292 G HA3 -0.077 3.884 3.960 0.002 0.000 0.225 292 G C 0.461 175.214 174.900 -0.245 0.000 1.345 292 G CA 0.404 45.023 45.100 -0.802 0.000 0.871 292 G HN 1.746 nan 8.290 nan 0.000 0.540 293 T N -4.070 110.396 114.554 -0.147 0.000 2.955 293 T HA 0.340 4.691 4.350 0.002 0.000 0.251 293 T C 1.349 176.168 174.700 0.198 0.000 1.002 293 T CA 1.264 63.388 62.100 0.041 0.000 0.970 293 T CB 0.498 69.387 68.868 0.034 0.000 1.091 293 T HN 0.630 nan 8.240 nan 0.000 0.495 294 Q N 0.255 120.041 119.800 -0.025 0.000 2.135 294 Q HA 0.269 4.610 4.340 0.002 0.000 0.231 294 Q C 0.465 176.305 176.000 -0.268 0.000 0.817 294 Q CA -0.136 55.415 55.803 -0.421 0.000 1.073 294 Q CB 0.824 29.037 28.738 -0.875 0.000 1.176 294 Q HN 0.429 nan 8.270 nan 0.000 0.478 295 E N 0.535 120.760 120.200 0.042 0.000 2.481 295 E HA 0.011 4.362 4.350 0.002 0.000 0.198 295 E C 0.151 176.872 176.600 0.203 0.000 1.027 295 E CA -0.040 56.417 56.400 0.096 0.000 0.900 295 E CB 0.335 30.069 29.700 0.057 0.000 0.993 295 E HN 0.329 nan 8.360 nan 0.000 0.482 296 W N 1.581 122.993 121.300 0.187 0.000 2.215 296 W HA 0.441 5.102 4.660 0.001 0.000 0.342 296 W C -0.059 176.628 176.519 0.279 0.000 1.237 296 W CA -0.604 56.867 57.345 0.211 0.000 1.283 296 W CB 0.264 29.849 29.460 0.208 0.000 1.131 296 W HN -0.279 nan 8.180 nan 0.000 0.606 297 Q N 1.645 121.690 119.800 0.409 0.000 2.257 297 Q HA 0.274 4.615 4.340 0.002 0.000 0.262 297 Q C -0.935 175.349 176.000 0.473 0.000 0.997 297 Q CA -0.508 55.455 55.803 0.267 0.000 0.873 297 Q CB 2.654 31.502 28.738 0.184 0.000 1.312 297 Q HN 0.748 nan 8.270 nan 0.000 0.450 298 W N 3.269 124.637 121.300 0.113 0.000 2.362 298 W HA 0.283 4.944 4.660 0.002 0.000 0.316 298 W C -1.298 175.290 176.519 0.115 0.000 1.024 298 W CA -0.396 57.052 57.345 0.173 0.000 1.270 298 W CB 1.109 30.638 29.460 0.115 0.000 1.273 298 W HN 0.560 nan 8.180 nan 0.000 0.424 299 D N 5.531 125.674 120.400 -0.428 0.000 2.440 299 D HA -0.008 4.633 4.640 0.002 0.000 0.239 299 D C 0.459 176.365 176.300 -0.656 0.000 1.084 299 D CA -0.409 53.361 54.000 -0.383 0.000 0.843 299 D CB 1.135 41.830 40.800 -0.176 0.000 1.097 299 D HN 0.544 nan 8.370 nan 0.000 0.531 300 Y N 4.471 124.397 120.300 -0.623 0.000 2.114 300 Y HA -0.247 4.304 4.550 0.002 0.000 0.282 300 Y C 1.773 177.494 175.900 -0.298 0.000 1.165 300 Y CA 1.790 59.614 58.100 -0.460 0.000 1.148 300 Y CB 0.393 38.769 38.460 -0.140 0.000 0.972 300 Y HN 0.416 nan 8.280 nan 0.000 0.504 301 E N 0.191 120.326 120.200 -0.109 0.000 2.106 301 E HA -0.158 4.193 4.350 0.002 0.000 0.192 301 E C 2.394 178.866 176.600 -0.213 0.000 0.984 301 E CA 1.041 57.358 56.400 -0.137 0.000 0.806 301 E CB -0.637 29.064 29.700 0.002 0.000 0.750 301 E HN 0.601 nan 8.360 nan 0.000 0.458 302 A N 1.439 124.128 122.820 -0.218 0.000 1.930 302 A HA -0.025 4.296 4.320 0.002 0.000 0.217 302 A C 2.400 179.836 177.584 -0.246 0.000 1.175 302 A CA 1.740 53.662 52.037 -0.192 0.000 0.627 302 A CB -0.426 18.481 19.000 -0.155 0.000 0.815 302 A HN 0.254 nan 8.150 nan 0.000 0.443 303 A N 0.057 122.630 122.820 -0.411 0.000 1.877 303 A HA 0.167 4.488 4.320 0.002 0.000 0.216 303 A C 2.529 179.947 177.584 -0.277 0.000 1.186 303 A CA 2.076 53.873 52.037 -0.402 0.000 0.620 303 A CB -1.109 17.443 19.000 -0.747 0.000 0.822 303 A HN 1.036 nan 8.150 nan 0.000 0.443 304 A N -0.716 121.875 122.820 -0.382 0.000 1.883 304 A HA -0.164 4.157 4.320 0.002 0.000 0.217 304 A C 2.525 180.016 177.584 -0.154 0.000 1.186 304 A CA 2.412 54.277 52.037 -0.287 0.000 0.624 304 A CB -1.105 17.667 19.000 -0.380 0.000 0.822 304 A HN 0.607 nan 8.150 nan 0.000 0.444 305 S N -1.023 114.590 115.700 -0.145 0.000 2.368 305 S HA -0.199 4.271 4.470 0.002 0.000 0.225 305 S C 2.221 176.774 174.600 -0.079 0.000 1.030 305 S CA 1.698 59.843 58.200 -0.092 0.000 0.999 305 S CB -0.317 62.834 63.200 -0.083 0.000 0.844 305 S HN 0.605 nan 8.310 nan 0.000 0.459 306 R N 0.010 120.456 120.500 -0.090 0.000 2.090 306 R HA 0.161 4.502 4.340 0.002 0.000 0.228 306 R C 2.335 178.591 176.300 -0.073 0.000 1.110 306 R CA 1.079 57.133 56.100 -0.077 0.000 0.973 306 R CB -0.295 29.964 30.300 -0.069 0.000 0.869 306 R HN 0.419 nan 8.270 nan 0.000 0.440 307 L N 0.078 121.281 121.223 -0.032 0.000 2.046 307 L HA -0.152 4.189 4.340 0.002 0.000 0.208 307 L C 2.615 179.502 176.870 0.028 0.000 1.077 307 L CA 1.406 56.276 54.840 0.051 0.000 0.747 307 L CB -0.525 41.594 42.059 0.100 0.000 0.896 307 L HN 0.311 nan 8.230 nan 0.000 0.432 308 A N 0.226 123.042 122.820 -0.006 0.000 1.902 308 A HA -0.126 4.194 4.320 0.002 0.000 0.217 308 A C 2.418 179.985 177.584 -0.029 0.000 1.181 308 A CA 1.673 53.711 52.037 0.001 0.000 0.623 308 A CB -1.301 17.693 19.000 -0.010 0.000 0.818 308 A HN 0.444 nan 8.150 nan 0.000 0.443 309 G N -0.543 108.219 108.800 -0.064 0.000 2.469 309 G HA2 -0.045 3.915 3.960 0.002 0.000 0.219 309 G HA3 -0.045 3.915 3.960 0.002 0.000 0.219 309 G C 1.681 176.494 174.900 -0.144 0.000 1.150 309 G CA 1.610 46.658 45.100 -0.085 0.000 0.763 309 G HN 0.833 nan 8.290 nan 0.000 0.561 310 A N -0.887 121.771 122.820 -0.270 0.000 1.935 310 A HA 0.353 4.674 4.320 0.002 0.000 0.214 310 A C 1.833 179.096 177.584 -0.535 0.000 1.178 310 A CA 1.107 52.821 52.037 -0.539 0.000 0.640 310 A CB -0.033 18.388 19.000 -0.966 0.000 0.825 310 A HN 0.387 nan 8.150 nan 0.000 0.447 311 Y N -1.117 119.193 120.300 0.016 0.000 2.527 311 Y HA 0.456 5.007 4.550 0.002 0.000 0.247 311 Y C 1.105 177.023 175.900 0.030 0.000 1.138 311 Y CA -0.374 57.740 58.100 0.024 0.000 1.228 311 Y CB 0.146 38.619 38.460 0.022 0.000 1.252 311 Y HN 0.490 nan 8.280 nan 0.000 0.531 312 G N 0.699 109.571 108.800 0.120 0.000 2.690 312 G HA2 -0.180 3.781 3.960 0.002 0.000 0.686 312 G HA3 -0.180 3.781 3.960 0.002 0.000 0.686 312 G C 0.397 175.355 174.900 0.096 0.000 1.277 312 G CA -0.368 44.791 45.100 0.098 0.000 0.799 312 G HN 0.032 nan 8.290 nan 0.000 0.613 313 E N -0.038 120.210 120.200 0.081 0.000 2.110 313 E HA -0.178 4.173 4.350 0.002 0.000 0.193 313 E C 1.897 178.557 176.600 0.100 0.000 0.988 313 E CA 1.898 58.342 56.400 0.072 0.000 0.804 313 E CB -0.107 29.630 29.700 0.061 0.000 0.745 313 E HN 0.745 nan 8.360 nan 0.000 0.458 314 H N 1.006 120.097 119.070 0.035 0.000 2.293 314 H HA -0.034 4.523 4.556 0.002 0.000 0.300 314 H C 1.936 177.286 175.328 0.037 0.000 1.082 314 H CA 2.201 58.268 56.048 0.032 0.000 1.308 314 H CB -0.255 29.525 29.762 0.029 0.000 1.375 314 H HN 0.123 nan 8.280 nan 0.000 0.495 315 A N 0.946 123.742 122.820 -0.040 0.000 1.883 315 A HA -0.111 4.210 4.320 0.002 0.000 0.217 315 A C 2.665 180.217 177.584 -0.054 0.000 1.186 315 A CA 2.107 54.095 52.037 -0.081 0.000 0.624 315 A CB -1.468 17.561 19.000 0.047 0.000 0.822 315 A HN 0.638 nan 8.150 nan 0.000 0.444 316 A N -0.149 122.679 122.820 0.014 0.000 1.908 316 A HA 0.111 4.432 4.320 0.002 0.000 0.218 316 A C 2.532 180.100 177.584 -0.026 0.000 1.181 316 A CA 2.309 54.352 52.037 0.009 0.000 0.627 316 A CB -1.114 17.894 19.000 0.013 0.000 0.818 316 A HN 1.144 nan 8.150 nan 0.000 0.445 317 A N -0.168 122.632 122.820 -0.033 0.000 1.908 317 A HA -0.221 4.100 4.320 0.002 0.000 0.218 317 A C 1.933 179.491 177.584 -0.043 0.000 1.181 317 A CA 1.764 53.787 52.037 -0.023 0.000 0.627 317 A CB -0.584 18.416 19.000 0.001 0.000 0.818 317 A HN 0.659 nan 8.150 nan 0.000 0.445 318 E N -0.628 119.500 120.200 -0.119 0.000 2.150 318 E HA -0.108 4.243 4.350 0.002 0.000 0.193 318 E C 1.877 178.444 176.600 -0.055 0.000 0.985 318 E CA 1.041 57.374 56.400 -0.111 0.000 0.814 318 E CB -0.236 29.344 29.700 -0.200 0.000 0.752 318 E HN 0.726 nan 8.360 nan 0.000 0.466 319 I N 0.899 121.442 120.570 -0.045 0.000 2.193 319 I HA -0.201 3.970 4.170 0.002 0.000 0.240 319 I C 2.571 178.710 176.117 0.037 0.000 1.084 319 I CA 0.819 62.112 61.300 -0.011 0.000 1.365 319 I CB -0.275 37.724 38.000 -0.001 0.000 1.064 319 I HN 0.041 nan 8.210 nan 0.000 0.410 320 V N -0.715 119.224 119.914 0.042 0.000 2.913 320 V HA -0.060 4.061 4.120 0.002 0.000 0.260 320 V C 2.472 178.683 176.094 0.195 0.000 1.098 320 V CA 1.307 63.674 62.300 0.111 0.000 1.121 320 V CB -1.233 30.560 31.823 -0.050 0.000 0.714 320 V HN 0.320 nan 8.190 nan 0.000 0.487 321 A N 1.353 124.237 122.820 0.106 0.000 2.024 321 A HA -0.087 4.234 4.320 0.002 0.000 0.220 321 A C 2.240 179.870 177.584 0.077 0.000 1.164 321 A CA 2.339 54.428 52.037 0.086 0.000 0.643 321 A CB -0.753 18.270 19.000 0.039 0.000 0.806 321 A HN 1.381 nan 8.150 nan 0.000 0.451 322 V N -3.524 116.433 119.914 0.071 0.000 3.647 322 V HA 0.446 4.567 4.120 0.002 0.000 0.279 322 V C 0.544 176.685 176.094 0.079 0.000 1.314 322 V CA -0.104 62.225 62.300 0.049 0.000 1.125 322 V CB -0.791 31.037 31.823 0.008 0.000 0.907 322 V HN 0.296 nan 8.190 nan 0.000 0.434 323 L N 0.543 121.868 121.223 0.170 0.000 2.299 323 L HA 1.003 5.344 4.340 0.002 0.000 0.268 323 L C 0.146 177.180 176.870 0.273 0.000 1.012 323 L CA -0.218 54.776 54.840 0.255 0.000 0.816 323 L CB 1.722 44.023 42.059 0.404 0.000 1.355 323 L HN 0.264 nan 8.230 nan 0.000 0.457 324 A N 0.000 122.999 122.820 0.298 0.000 2.254 324 A HA 0.000 4.321 4.320 0.002 0.000 0.244 324 A CA 0.000 52.052 52.037 0.026 0.000 0.836 324 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 324 A HN 0.000 nan 8.150 nan 0.000 0.486