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 1gqh_1_D DATA FIRST_RESID 4 DATA SEQUENCE SLIVEDAPDH VRPYVIRHYS HARAVTVDTQ LYRFYVTGPS SGYAFTLMGT DATA SEQUENCE NAPHSDALGV LPHIHQKHYE NFYCNKGSFQ LWAQSGNETQ QTRVLSSGDY DATA SEQUENCE GSVPRNVTHT FQIQDPDTEM TGVIVPGGFE DLFYYLGTNA TDTTHTPYIP DATA SEQUENCE XXXXXXXXXX XXXXXXSTLQ SFDVYAELSF TPRTDTVNGT APANTVWHTG DATA SEQUENCE ANALASTAGD PYFIANGWGP KYLNSQYGYQ IVAPFVTATQ AQDTNYTLST DATA SEQUENCE ISMSTTPSTV TVPTWSFPGA CAFQVQEGRV VVQIGDYAAT ELGSGDVAFI DATA SEQUENCE PGGVEFKYYS EAYFSKVLFV SSGSDGLDQN LVNGGEEWSS VSFPADW 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.767 174.600 0.279 0.000 1.055 4 S CA 0.000 58.340 58.200 0.233 0.000 1.107 4 S CB 0.000 63.318 63.200 0.197 0.000 0.593 5 L N 2.067 123.440 121.223 0.250 0.000 2.131 5 L HA 0.304 4.643 4.340 -0.001 0.000 0.210 5 L C 0.475 177.355 176.870 0.017 0.000 1.092 5 L CA 1.618 56.448 54.840 -0.016 0.000 0.759 5 L CB -0.098 41.942 42.059 -0.032 0.000 0.903 5 L HN 0.500 nan 8.230 nan 0.000 0.435 6 I N 0.977 121.585 120.570 0.063 0.000 2.496 6 I HA 0.194 4.363 4.170 -0.001 0.000 0.285 6 I C -0.001 176.155 176.117 0.065 0.000 1.080 6 I CA -0.134 61.204 61.300 0.064 0.000 1.404 6 I CB 0.657 38.691 38.000 0.056 0.000 1.403 6 I HN -0.100 nan 8.210 nan 0.000 0.539 7 V N 2.978 122.933 119.914 0.068 0.000 3.102 7 V HA 0.535 4.654 4.120 -0.001 0.000 0.312 7 V C 0.210 176.342 176.094 0.064 0.000 1.135 7 V CA -0.667 61.651 62.300 0.030 0.000 1.022 7 V CB 2.271 34.045 31.823 -0.081 0.000 1.056 7 V HN 0.718 nan 8.190 nan 0.000 0.436 8 E N 0.282 120.520 120.200 0.065 0.000 2.340 8 E HA 0.220 4.570 4.350 -0.001 0.000 0.198 8 E C 0.084 176.771 176.600 0.144 0.000 0.961 8 E CA 0.674 57.150 56.400 0.127 0.000 0.905 8 E CB 0.377 30.154 29.700 0.128 0.000 0.884 8 E HN 0.900 nan 8.360 nan 0.000 0.491 9 D N -0.250 120.190 120.400 0.066 0.000 2.601 9 D HA 0.404 5.043 4.640 -0.001 0.000 0.230 9 D C -0.962 175.279 176.300 -0.098 0.000 1.106 9 D CA -0.563 53.466 54.000 0.049 0.000 0.873 9 D CB 1.820 42.663 40.800 0.072 0.000 1.515 9 D HN 0.149 nan 8.370 nan 0.000 0.468 10 A N 2.226 124.970 122.820 -0.126 0.000 2.511 10 A HA 0.362 4.681 4.320 -0.001 0.000 0.242 10 A C -2.150 175.189 177.584 -0.407 0.000 1.069 10 A CA -0.516 51.288 52.037 -0.389 0.000 0.763 10 A CB -0.395 18.475 19.000 -0.217 0.000 1.001 10 A HN 0.258 nan 8.150 nan 0.000 0.498 11 P HA 0.098 nan 4.420 nan 0.000 0.271 11 P C -0.134 176.980 177.300 -0.310 0.000 1.233 11 P CA 0.083 62.917 63.100 -0.444 0.000 0.789 11 P CB 0.437 31.756 31.700 -0.636 0.000 0.951 12 D N -1.238 119.084 120.400 -0.131 0.000 2.325 12 D HA -0.006 4.633 4.640 -0.001 0.000 0.225 12 D C 0.327 176.662 176.300 0.059 0.000 1.096 12 D CA 0.284 54.271 54.000 -0.022 0.000 0.844 12 D CB -0.468 40.362 40.800 0.051 0.000 0.925 12 D HN 0.503 nan 8.370 nan 0.000 0.513 13 H N -2.731 116.283 119.070 -0.093 0.000 3.014 13 H HA 0.392 4.948 4.556 -0.001 0.000 0.337 13 H C -1.203 174.097 175.328 -0.046 0.000 1.320 13 H CA -1.106 54.911 56.048 -0.052 0.000 1.128 13 H CB 0.434 30.192 29.762 -0.005 0.000 1.862 13 H HN -0.225 nan 8.280 nan 0.000 0.536 14 V N 2.584 122.505 119.914 0.012 0.000 2.529 14 V HA 0.242 4.361 4.120 -0.001 0.000 0.292 14 V C 0.510 176.674 176.094 0.116 0.000 1.028 14 V CA 0.482 62.813 62.300 0.053 0.000 1.074 14 V CB -0.362 31.550 31.823 0.147 0.000 0.958 14 V HN 0.879 nan 8.190 nan 0.000 0.481 15 R N 4.117 124.712 120.500 0.159 0.000 2.709 15 R HA 0.535 4.874 4.340 -0.001 0.000 0.270 15 R C -3.395 173.074 176.300 0.282 0.000 1.038 15 R CA -1.912 54.306 56.100 0.196 0.000 0.872 15 R CB 1.095 31.453 30.300 0.097 0.000 1.259 15 R HN 0.297 nan 8.270 nan 0.000 0.473 16 P HA 0.113 nan 4.420 nan 0.000 0.268 16 P C -1.572 175.664 177.300 -0.107 0.000 1.204 16 P CA 0.137 63.199 63.100 -0.065 0.000 0.768 16 P CB 0.110 31.681 31.700 -0.214 0.000 0.842 17 Y N -0.074 120.121 120.300 -0.175 0.000 2.677 17 Y HA 0.702 5.251 4.550 -0.001 0.000 0.334 17 Y C -2.099 173.714 175.900 -0.145 0.000 1.196 17 Y CA -1.366 56.618 58.100 -0.194 0.000 1.059 17 Y CB 0.550 38.930 38.460 -0.134 0.000 1.315 17 Y HN 0.100 nan 8.280 nan 0.000 0.455 18 V N 3.521 123.468 119.914 0.056 0.000 2.709 18 V HA 0.575 4.695 4.120 -0.001 0.000 0.308 18 V C -1.059 175.111 176.094 0.126 0.000 1.062 18 V CA -0.748 61.531 62.300 -0.035 0.000 0.901 18 V CB 1.930 33.703 31.823 -0.084 0.000 1.003 18 V HN 0.826 nan 8.190 nan 0.000 0.425 19 I N 4.745 125.372 120.570 0.096 0.000 2.478 19 I HA 0.580 4.749 4.170 -0.001 0.000 0.287 19 I C -0.039 176.090 176.117 0.019 0.000 1.042 19 I CA -0.595 60.787 61.300 0.138 0.000 1.067 19 I CB 1.202 39.374 38.000 0.287 0.000 1.233 19 I HN 0.527 nan 8.210 nan 0.000 0.431 20 R N 5.211 125.740 120.500 0.048 0.000 2.694 20 R HA 0.126 4.465 4.340 -0.001 0.000 0.268 20 R C -0.043 176.277 176.300 0.034 0.000 1.061 20 R CA -0.260 55.850 56.100 0.016 0.000 1.133 20 R CB 0.205 30.533 30.300 0.047 0.000 1.020 20 R HN 0.708 nan 8.270 nan 0.000 0.475 21 H N 2.162 121.114 119.070 -0.196 0.000 3.125 21 H HA -0.157 4.398 4.556 -0.001 0.000 0.310 21 H C -0.001 175.284 175.328 -0.072 0.000 0.980 21 H CA 0.564 56.412 56.048 -0.335 0.000 1.422 21 H CB 0.165 29.677 29.762 -0.416 0.000 1.432 21 H HN 0.510 nan 8.280 nan 0.000 0.577 22 Y N 0.436 120.862 120.300 0.211 0.000 4.841 22 Y HA -0.322 4.227 4.550 -0.001 0.000 0.242 22 Y C 1.040 177.103 175.900 0.272 0.000 1.002 22 Y CA 0.567 58.745 58.100 0.130 0.000 2.011 22 Y CB -2.294 36.135 38.460 -0.052 0.000 1.554 22 Y HN 0.418 nan 8.280 nan 0.000 0.618 23 S N -0.137 115.824 115.700 0.435 0.000 2.580 23 S HA 0.006 4.475 4.470 -0.001 0.000 0.261 23 S C 1.462 176.270 174.600 0.346 0.000 1.366 23 S CA 0.207 58.663 58.200 0.426 0.000 0.996 23 S CB 0.506 63.903 63.200 0.328 0.000 0.902 23 S HN 0.577 nan 8.310 nan 0.000 0.566 24 H N 2.045 121.242 119.070 0.212 0.000 2.289 24 H HA -0.065 4.490 4.556 -0.001 0.000 0.296 24 H C 1.359 176.711 175.328 0.040 0.000 1.091 24 H CA 2.000 58.083 56.048 0.058 0.000 1.274 24 H CB -0.684 29.091 29.762 0.022 0.000 1.364 24 H HN 0.858 nan 8.280 nan 0.000 0.490 25 A N 0.479 123.328 122.820 0.048 0.000 2.511 25 A HA -0.332 3.987 4.320 -0.001 0.000 0.297 25 A C 0.711 178.283 177.584 -0.020 0.000 1.476 25 A CA 1.214 53.239 52.037 -0.021 0.000 0.757 25 A CB -2.168 16.709 19.000 -0.205 0.000 1.072 25 A HN 0.796 nan 8.150 nan 0.000 0.413 26 R N -3.591 116.913 120.500 0.007 0.000 3.405 26 R HA -0.212 4.127 4.340 -0.001 0.000 0.258 26 R C 0.621 176.939 176.300 0.031 0.000 1.030 26 R CA 0.684 56.834 56.100 0.083 0.000 0.691 26 R CB -2.452 27.984 30.300 0.227 0.000 1.093 26 R HN 2.113 nan 8.270 nan 0.000 0.448 27 A N 0.474 123.001 122.820 -0.490 0.000 2.561 27 A HA 0.323 4.642 4.320 -0.001 0.000 0.234 27 A C 0.510 178.104 177.584 0.017 0.000 1.055 27 A CA 0.542 52.419 52.037 -0.267 0.000 0.756 27 A CB 0.778 19.536 19.000 -0.403 0.000 0.986 27 A HN 0.276 nan 8.150 nan 0.000 0.505 28 V N 2.312 122.308 119.914 0.136 0.000 3.007 28 V HA 0.821 4.940 4.120 -0.001 0.000 0.311 28 V C 0.020 176.231 176.094 0.195 0.000 1.120 28 V CA 0.225 62.647 62.300 0.204 0.000 0.980 28 V CB 2.601 34.627 31.823 0.338 0.000 1.033 28 V HN 1.466 nan 8.190 nan 0.000 0.429 29 T N 2.095 116.751 114.554 0.170 0.000 2.918 29 T HA 0.796 5.145 4.350 -0.001 0.000 0.286 29 T C -0.931 173.890 174.700 0.202 0.000 1.026 29 T CA -0.712 61.499 62.100 0.185 0.000 1.031 29 T CB 1.644 70.579 68.868 0.113 0.000 1.046 29 T HN 0.795 nan 8.240 nan 0.000 0.479 30 V N 3.494 123.564 119.914 0.259 0.000 2.357 30 V HA 0.348 4.467 4.120 -0.001 0.000 0.281 30 V C -0.060 176.132 176.094 0.164 0.000 1.015 30 V CA -0.405 62.027 62.300 0.220 0.000 0.827 30 V CB 0.155 32.178 31.823 0.334 0.000 1.018 30 V HN 1.137 nan 8.190 nan 0.000 0.432 31 D N 3.042 123.498 120.400 0.094 0.000 3.996 31 D HA -0.273 4.366 4.640 -0.001 0.000 0.140 31 D C 1.673 178.003 176.300 0.050 0.000 0.829 31 D CA 2.448 56.483 54.000 0.058 0.000 1.111 31 D CB -0.792 40.035 40.800 0.045 0.000 0.516 31 D HN 0.755 nan 8.370 nan 0.000 0.517 32 T N -1.554 113.013 114.554 0.022 0.000 3.081 32 T HA 0.163 4.512 4.350 -0.001 0.000 0.250 32 T C 0.870 175.523 174.700 -0.078 0.000 1.100 32 T CA 0.328 62.412 62.100 -0.026 0.000 1.038 32 T CB 0.152 68.979 68.868 -0.069 0.000 0.962 32 T HN 0.294 nan 8.240 nan 0.000 0.516 33 Q N 0.972 120.757 119.800 -0.024 0.000 2.288 33 Q HA 0.599 4.938 4.340 -0.001 0.000 0.254 33 Q C -1.055 174.909 176.000 -0.059 0.000 0.932 33 Q CA -0.397 55.347 55.803 -0.098 0.000 0.902 33 Q CB 1.823 30.532 28.738 -0.049 0.000 1.203 33 Q HN 0.375 nan 8.270 nan 0.000 0.415 34 L N 3.318 124.443 121.223 -0.162 0.000 2.319 34 L HA 0.439 4.778 4.340 -0.001 0.000 0.281 34 L C -1.602 175.090 176.870 -0.298 0.000 1.005 34 L CA -0.720 54.065 54.840 -0.091 0.000 0.828 34 L CB 0.625 42.685 42.059 0.002 0.000 1.227 34 L HN 0.619 nan 8.230 nan 0.000 0.415 35 Y N 4.215 124.365 120.300 -0.251 0.000 2.334 35 Y HA 0.575 5.125 4.550 -0.001 0.000 0.328 35 Y C 0.075 175.498 175.900 -0.794 0.000 1.130 35 Y CA -0.479 57.292 58.100 -0.547 0.000 1.163 35 Y CB 1.454 39.532 38.460 -0.637 0.000 1.207 35 Y HN 0.450 nan 8.280 nan 0.000 0.471 36 R N 2.337 122.296 120.500 -0.902 0.000 2.628 36 R HA 0.504 4.843 4.340 -0.001 0.000 0.288 36 R C -1.928 173.594 176.300 -1.298 0.000 0.980 36 R CA -0.865 54.620 56.100 -1.024 0.000 0.891 36 R CB 1.470 31.265 30.300 -0.841 0.000 1.188 36 R HN 0.495 nan 8.270 nan 0.000 0.450 37 F N 3.036 122.769 119.950 -0.362 0.000 2.363 37 F HA 0.298 4.824 4.527 -0.001 0.000 0.366 37 F C 0.329 176.036 175.800 -0.155 0.000 1.083 37 F CA -0.702 57.175 58.000 -0.205 0.000 1.176 37 F CB 0.410 39.382 39.000 -0.046 0.000 1.432 37 F HN 0.560 nan 8.300 nan 0.000 0.482 38 Y N 0.761 121.127 120.300 0.111 0.000 2.200 38 Y HA 0.030 4.580 4.550 -0.001 0.000 0.290 38 Y C 0.972 176.967 175.900 0.157 0.000 1.137 38 Y CA 0.372 58.538 58.100 0.110 0.000 1.163 38 Y CB -0.140 38.353 38.460 0.056 0.000 0.988 38 Y HN 0.100 nan 8.280 nan 0.000 0.518 39 V N 0.512 120.584 119.914 0.262 0.000 2.638 39 V HA 0.451 4.570 4.120 -0.001 0.000 0.306 39 V C -0.090 176.033 176.094 0.048 0.000 1.052 39 V CA -0.716 61.657 62.300 0.122 0.000 0.885 39 V CB 1.693 33.596 31.823 0.134 0.000 0.999 39 V HN 0.204 nan 8.190 nan 0.000 0.424 40 T N 0.816 115.315 114.554 -0.092 0.000 2.883 40 T HA 0.624 4.973 4.350 -0.001 0.000 0.284 40 T C 1.304 175.839 174.700 -0.276 0.000 1.041 40 T CA 0.072 62.106 62.100 -0.110 0.000 1.007 40 T CB 1.633 70.447 68.868 -0.090 0.000 1.220 40 T HN 0.734 nan 8.240 nan 0.000 0.552 41 G N 0.966 109.605 108.800 -0.269 0.000 2.545 41 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.217 41 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.217 41 G C -0.936 173.245 174.900 -1.198 0.000 1.218 41 G CA 1.043 45.788 45.100 -0.590 0.000 0.787 41 G HN 0.634 nan 8.290 nan 0.000 0.571 42 P HA -0.119 nan 4.420 nan 0.000 0.216 42 P C 2.278 179.313 177.300 -0.441 0.000 1.153 42 P CA 1.983 64.775 63.100 -0.513 0.000 0.858 42 P CB -0.178 31.414 31.700 -0.179 0.000 0.789 43 S N -0.752 114.689 115.700 -0.431 0.000 2.382 43 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 43 S C 1.785 175.990 174.600 -0.660 0.000 1.027 43 S CA 1.831 59.743 58.200 -0.481 0.000 0.991 43 S CB -0.797 62.146 63.200 -0.429 0.000 0.823 43 S HN 0.265 nan 8.310 nan 0.000 0.469 44 S N -1.020 114.285 115.700 -0.657 0.000 2.554 44 S HA 0.462 4.931 4.470 -0.001 0.000 0.226 44 S C 1.163 175.587 174.600 -0.294 0.000 0.980 44 S CA 0.617 58.462 58.200 -0.592 0.000 0.939 44 S CB 0.254 62.963 63.200 -0.817 0.000 0.832 44 S HN 1.094 nan 8.310 nan 0.000 0.486 45 G N 0.917 109.526 108.800 -0.318 0.000 2.176 45 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.252 45 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.252 45 G C 0.263 175.161 174.900 -0.003 0.000 1.024 45 G CA 0.046 45.086 45.100 -0.100 0.000 0.755 45 G HN 0.838 nan 8.290 nan 0.000 0.507 46 Y N -4.209 116.039 120.300 -0.088 0.000 4.729 46 Y HA -0.276 4.274 4.550 -0.001 0.000 0.239 46 Y C 2.193 178.058 175.900 -0.060 0.000 1.043 46 Y CA 1.331 59.397 58.100 -0.056 0.000 2.045 46 Y CB -1.874 36.580 38.460 -0.011 0.000 1.599 46 Y HN 1.093 nan 8.280 nan 0.000 0.655 47 A N -0.113 122.638 122.820 -0.115 0.000 1.897 47 A HA 0.356 4.675 4.320 -0.001 0.000 0.215 47 A C 0.472 178.056 177.584 0.000 0.000 1.181 47 A CA 1.978 53.966 52.037 -0.082 0.000 0.620 47 A CB -0.103 18.790 19.000 -0.179 0.000 0.821 47 A HN 0.780 nan 8.150 nan 0.000 0.443 48 F N -5.081 114.861 119.950 -0.013 0.000 2.842 48 F HA 0.592 5.118 4.527 -0.002 0.000 0.319 48 F C -0.988 174.788 175.800 -0.039 0.000 1.159 48 F CA -1.022 56.944 58.000 -0.057 0.000 0.902 48 F CB 0.562 39.479 39.000 -0.138 0.000 1.311 48 F HN -0.277 nan 8.300 nan 0.000 0.453 49 T N 2.471 117.175 114.554 0.251 0.000 2.829 49 T HA 0.673 5.022 4.350 -0.001 0.000 0.280 49 T C -1.498 173.333 174.700 0.218 0.000 0.999 49 T CA -0.510 61.703 62.100 0.188 0.000 0.983 49 T CB 1.614 70.570 68.868 0.148 0.000 0.968 49 T HN 0.829 nan 8.240 nan 0.000 0.446 50 L N 5.751 127.107 121.223 0.222 0.000 2.372 50 L HA 0.693 5.032 4.340 -0.001 0.000 0.273 50 L C -0.615 176.364 176.870 0.182 0.000 0.989 50 L CA -0.655 54.288 54.840 0.172 0.000 0.841 50 L CB 0.693 42.858 42.059 0.175 0.000 1.225 50 L HN 0.736 nan 8.230 nan 0.000 0.414 51 M N 3.163 122.824 119.600 0.102 0.000 2.716 51 M HA 0.894 5.373 4.480 -0.001 0.000 0.307 51 M C -0.605 175.671 176.300 -0.040 0.000 1.223 51 M CA -0.657 54.626 55.300 -0.028 0.000 0.871 51 M CB 2.127 34.697 32.600 -0.050 0.000 1.739 51 M HN 0.468 nan 8.290 nan 0.000 0.475 52 G N 0.465 109.144 108.800 -0.201 0.000 2.566 52 G HA2 0.652 4.611 3.960 -0.001 0.000 0.311 52 G HA3 0.652 4.611 3.960 -0.001 0.000 0.311 52 G C -1.502 173.238 174.900 -0.267 0.000 1.322 52 G CA -0.516 44.542 45.100 -0.069 0.000 0.969 52 G HN 0.713 nan 8.290 nan 0.000 0.490 53 T N 1.873 116.264 114.554 -0.273 0.000 2.786 53 T HA 0.415 4.764 4.350 -0.001 0.000 0.283 53 T C -0.293 174.256 174.700 -0.250 0.000 0.992 53 T CA -0.471 61.331 62.100 -0.497 0.000 0.954 53 T CB 0.985 69.441 68.868 -0.687 0.000 0.934 53 T HN 0.474 nan 8.240 nan 0.000 0.440 54 N N 1.551 120.143 118.700 -0.180 0.000 2.362 54 N HA 0.781 5.520 4.740 -0.001 0.000 0.298 54 N C -0.961 174.494 175.510 -0.093 0.000 1.048 54 N CA -0.513 52.560 53.050 0.038 0.000 0.858 54 N CB 1.708 40.337 38.487 0.236 0.000 1.218 54 N HN 0.832 nan 8.380 nan 0.000 0.488 55 A N 1.985 124.687 122.820 -0.196 0.000 2.594 55 A HA 0.631 4.951 4.320 -0.001 0.000 0.296 55 A C -2.979 174.233 177.584 -0.621 0.000 1.061 55 A CA -1.092 50.612 52.037 -0.556 0.000 0.689 55 A CB 1.490 20.341 19.000 -0.249 0.000 1.280 55 A HN 0.443 nan 8.150 nan 0.000 0.406 56 P HA 0.267 nan 4.420 nan 0.000 0.279 56 P C -0.380 176.891 177.300 -0.048 0.000 1.276 56 P CA -0.158 62.773 63.100 -0.282 0.000 0.801 56 P CB 0.454 32.019 31.700 -0.226 0.000 1.127 57 H N 0.040 119.111 119.070 0.001 0.000 3.073 57 H HA 0.189 4.744 4.556 -0.001 0.000 0.340 57 H C -0.410 174.932 175.328 0.023 0.000 1.054 57 H CA 1.069 57.140 56.048 0.037 0.000 1.372 57 H CB 0.143 29.934 29.762 0.049 0.000 1.314 57 H HN 0.304 nan 8.280 nan 0.000 0.603 58 S N 2.304 117.556 115.700 -0.747 0.000 2.540 58 S HA 0.194 4.663 4.470 -0.001 0.000 0.275 58 S C -0.172 174.082 174.600 -0.577 0.000 1.123 58 S CA -0.807 57.114 58.200 -0.464 0.000 0.907 58 S CB 1.285 64.369 63.200 -0.192 0.000 1.081 58 S HN 0.807 nan 8.310 nan 0.000 0.476 59 D N 1.934 122.194 120.400 -0.234 0.000 2.349 59 D HA 0.291 4.930 4.640 -0.001 0.000 0.215 59 D C 0.551 176.819 176.300 -0.054 0.000 1.016 59 D CA 0.458 54.414 54.000 -0.073 0.000 0.870 59 D CB 0.594 41.424 40.800 0.051 0.000 0.917 59 D HN 0.559 nan 8.370 nan 0.000 0.524 60 A N 0.240 123.011 122.820 -0.081 0.000 2.354 60 A HA 0.576 4.895 4.320 -0.001 0.000 0.321 60 A C -0.060 177.462 177.584 -0.103 0.000 1.125 60 A CA -0.612 51.378 52.037 -0.078 0.000 0.799 60 A CB 1.014 19.971 19.000 -0.072 0.000 1.293 60 A HN 0.059 nan 8.150 nan 0.000 0.452 61 L N 0.979 122.118 121.223 -0.139 0.000 2.529 61 L HA 0.108 4.447 4.340 -0.001 0.000 0.287 61 L C 1.749 178.453 176.870 -0.276 0.000 1.241 61 L CA 0.482 55.197 54.840 -0.209 0.000 0.857 61 L CB 0.380 42.286 42.059 -0.256 0.000 1.113 61 L HN 0.970 nan 8.230 nan 0.000 0.504 62 G N 2.055 110.531 108.800 -0.541 0.000 2.650 62 G HA2 0.177 4.136 3.960 -0.001 0.000 0.214 62 G HA3 0.177 4.136 3.960 -0.001 0.000 0.214 62 G C 0.119 174.734 174.900 -0.475 0.000 1.136 62 G CA 0.531 45.241 45.100 -0.651 0.000 0.789 62 G HN 0.386 nan 8.290 nan 0.000 0.536 63 V N -0.566 119.091 119.914 -0.429 0.000 3.167 63 V HA 0.467 4.586 4.120 -0.001 0.000 0.293 63 V C -1.188 174.850 176.094 -0.092 0.000 1.379 63 V CA -1.167 61.057 62.300 -0.127 0.000 1.019 63 V CB 1.909 33.793 31.823 0.101 0.000 1.115 63 V HN 0.065 nan 8.190 nan 0.000 0.442 64 L N 5.049 126.252 121.223 -0.033 0.000 2.417 64 L HA 0.419 4.758 4.340 -0.001 0.000 0.268 64 L C -2.120 174.768 176.870 0.030 0.000 1.158 64 L CA -1.487 53.336 54.840 -0.028 0.000 0.819 64 L CB 0.790 42.831 42.059 -0.029 0.000 1.112 64 L HN 0.508 nan 8.230 nan 0.000 0.458 65 P HA -0.011 nan 4.420 nan 0.000 0.264 65 P C -1.082 176.148 177.300 -0.115 0.000 1.183 65 P CA 0.601 63.619 63.100 -0.136 0.000 0.763 65 P CB 0.292 31.975 31.700 -0.028 0.000 0.807 66 H N 1.171 119.990 119.070 -0.418 0.000 2.932 66 H HA 0.571 5.126 4.556 -0.001 0.000 0.307 66 H C -1.597 173.450 175.328 -0.469 0.000 1.391 66 H CA -0.861 54.972 56.048 -0.359 0.000 1.130 66 H CB 0.646 30.235 29.762 -0.287 0.000 1.836 66 H HN 0.197 nan 8.280 nan 0.000 0.522 67 I N 1.287 121.766 120.570 -0.152 0.000 2.730 67 I HA 0.244 4.414 4.170 -0.001 0.000 0.298 67 I C -0.744 175.389 176.117 0.027 0.000 1.089 67 I CA -0.811 60.426 61.300 -0.104 0.000 1.041 67 I CB 2.347 40.342 38.000 -0.008 0.000 1.235 67 I HN 0.518 nan 8.210 nan 0.000 0.423 68 H N 5.367 124.659 119.070 0.370 0.000 2.466 68 H HA 0.306 4.862 4.556 -0.001 0.000 0.338 68 H C -0.393 175.087 175.328 0.253 0.000 1.091 68 H CA -0.473 55.815 56.048 0.401 0.000 1.207 68 H CB 2.146 32.117 29.762 0.348 0.000 1.466 68 H HN 0.580 nan 8.280 nan 0.000 0.493 69 Q N 1.263 121.275 119.800 0.352 0.000 2.354 69 Q HA 0.029 4.368 4.340 -0.001 0.000 0.203 69 Q C 0.791 176.874 176.000 0.138 0.000 0.933 69 Q CA 0.821 56.697 55.803 0.121 0.000 0.901 69 Q CB 0.587 29.284 28.738 -0.068 0.000 1.007 69 Q HN 0.444 nan 8.270 nan 0.000 0.495 70 K N -0.803 119.722 120.400 0.208 0.000 2.402 70 K HA 0.141 4.460 4.320 -0.001 0.000 0.203 70 K C -0.575 175.934 176.600 -0.151 0.000 1.077 70 K CA 0.043 56.340 56.287 0.016 0.000 1.051 70 K CB 0.839 33.307 32.500 -0.053 0.000 0.907 70 K HN 0.087 nan 8.250 nan 0.000 0.554 71 H N -1.019 118.150 119.070 0.165 0.000 2.538 71 H HA 0.212 4.768 4.556 -0.001 0.000 0.353 71 H C -1.572 173.817 175.328 0.102 0.000 1.109 71 H CA -0.770 55.328 56.048 0.082 0.000 1.192 71 H CB 1.085 30.786 29.762 -0.101 0.000 1.555 71 H HN -0.089 nan 8.280 nan 0.000 0.518 72 Y N 1.713 122.069 120.300 0.093 0.000 2.326 72 Y HA 0.295 4.844 4.550 -0.001 0.000 0.337 72 Y C -0.146 175.749 175.900 -0.009 0.000 1.023 72 Y CA -0.711 57.441 58.100 0.087 0.000 1.143 72 Y CB 0.804 39.374 38.460 0.184 0.000 1.183 72 Y HN 0.677 nan 8.280 nan 0.000 0.485 73 E N 4.239 124.598 120.200 0.266 0.000 2.207 73 E HA 0.423 4.772 4.350 -0.001 0.000 0.270 73 E C -1.278 175.402 176.600 0.134 0.000 0.927 73 E CA -0.772 55.652 56.400 0.040 0.000 0.799 73 E CB 0.905 30.538 29.700 -0.112 0.000 1.172 73 E HN 0.676 nan 8.360 nan 0.000 0.404 74 N N 2.837 121.502 118.700 -0.058 0.000 2.249 74 N HA 0.341 5.080 4.740 -0.001 0.000 0.296 74 N C -1.534 173.875 175.510 -0.169 0.000 1.051 74 N CA -0.454 52.643 53.050 0.077 0.000 0.815 74 N CB 1.298 39.967 38.487 0.304 0.000 1.487 74 N HN 0.260 nan 8.380 nan 0.000 0.475 75 F N 1.850 121.835 119.950 0.058 0.000 2.427 75 F HA 0.317 4.843 4.527 -0.001 0.000 0.348 75 F C -0.425 175.575 175.800 0.333 0.000 1.125 75 F CA -0.769 57.328 58.000 0.162 0.000 0.989 75 F CB 1.046 40.152 39.000 0.177 0.000 1.165 75 F HN 0.400 nan 8.300 nan 0.000 0.442 76 Y N 3.508 124.044 120.300 0.395 0.000 2.350 76 Y HA 0.478 5.027 4.550 -0.001 0.000 0.338 76 Y C -0.669 175.492 175.900 0.434 0.000 0.961 76 Y CA -1.478 56.863 58.100 0.401 0.000 1.100 76 Y CB 1.260 39.922 38.460 0.337 0.000 1.179 76 Y HN 0.703 nan 8.280 nan 0.000 0.454 77 C N 7.255 126.558 119.300 0.005 0.000 2.349 77 C HA 0.211 4.670 4.460 -0.001 0.000 0.348 77 C C 1.400 176.389 174.990 -0.002 0.000 1.223 77 C CA -0.162 58.968 59.018 0.187 0.000 1.746 77 C CB -1.527 26.237 27.740 0.040 0.000 2.360 77 C HN 1.101 nan 8.230 nan 0.000 0.533 78 N N 3.569 122.405 118.700 0.227 0.000 2.171 78 N HA 0.016 4.755 4.740 -0.001 0.000 0.184 78 N C 0.196 175.817 175.510 0.186 0.000 1.021 78 N CA 1.357 54.556 53.050 0.248 0.000 0.854 78 N CB 0.163 38.813 38.487 0.272 0.000 0.994 78 N HN 0.904 nan 8.380 nan 0.000 0.426 79 K N -3.757 116.761 120.400 0.197 0.000 2.658 79 K HA 0.515 4.834 4.320 -0.001 0.000 0.293 79 K C 0.109 176.823 176.600 0.190 0.000 1.026 79 K CA -0.713 55.678 56.287 0.173 0.000 0.871 79 K CB 0.787 33.400 32.500 0.188 0.000 1.524 79 K HN 0.063 nan 8.250 nan 0.000 0.400 80 G N 0.559 109.453 108.800 0.157 0.000 2.539 80 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.256 80 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.256 80 G C -0.591 174.398 174.900 0.148 0.000 1.233 80 G CA 0.130 45.327 45.100 0.162 0.000 0.936 80 G HN 1.948 nan 8.290 nan 0.000 0.571 81 S N -1.188 114.624 115.700 0.187 0.000 2.552 81 S HA 0.822 5.291 4.470 -0.001 0.000 0.272 81 S C -0.900 173.847 174.600 0.246 0.000 1.150 81 S CA 0.097 58.372 58.200 0.126 0.000 0.849 81 S CB 1.965 65.191 63.200 0.042 0.000 1.113 81 S HN 2.331 nan 8.310 nan 0.000 0.458 82 F N -0.706 119.292 119.950 0.080 0.000 2.628 82 F HA 0.751 5.278 4.527 -0.001 0.000 0.309 82 F C -0.841 174.965 175.800 0.011 0.000 1.108 82 F CA -0.987 57.066 58.000 0.088 0.000 0.971 82 F CB 1.542 40.622 39.000 0.133 0.000 1.279 82 F HN 0.811 nan 8.300 nan 0.000 0.441 83 Q N 2.495 122.344 119.800 0.081 0.000 2.259 83 Q HA 0.648 4.987 4.340 -0.001 0.000 0.249 83 Q C -1.893 174.013 176.000 -0.156 0.000 0.914 83 Q CA -0.894 54.742 55.803 -0.279 0.000 0.904 83 Q CB 1.740 30.142 28.738 -0.560 0.000 1.213 83 Q HN 0.854 nan 8.270 nan 0.000 0.428 84 L N 4.410 125.404 121.223 -0.381 0.000 2.385 84 L HA 0.592 4.931 4.340 -0.001 0.000 0.273 84 L C -1.847 174.896 176.870 -0.212 0.000 0.990 84 L CA -0.223 54.562 54.840 -0.091 0.000 0.821 84 L CB 1.340 43.385 42.059 -0.024 0.000 1.279 84 L HN 0.697 nan 8.230 nan 0.000 0.412 85 W N 4.799 126.146 121.300 0.078 0.000 2.689 85 W HA 0.834 5.493 4.660 -0.001 0.000 0.340 85 W C -0.513 176.098 176.519 0.153 0.000 1.060 85 W CA -0.958 56.465 57.345 0.131 0.000 1.218 85 W CB 2.270 31.864 29.460 0.224 0.000 1.410 85 W HN 0.743 nan 8.180 nan 0.000 0.528 86 A N 2.167 125.236 122.820 0.414 0.000 2.589 86 A HA 0.606 4.925 4.320 -0.001 0.000 0.296 86 A C -1.563 176.165 177.584 0.240 0.000 1.062 86 A CA -0.635 51.542 52.037 0.233 0.000 0.686 86 A CB 2.543 21.628 19.000 0.141 0.000 1.282 86 A HN 0.581 nan 8.150 nan 0.000 0.404 87 Q N 0.753 120.631 119.800 0.130 0.000 2.313 87 Q HA 0.572 4.911 4.340 -0.001 0.000 0.260 87 Q C -1.443 174.597 176.000 0.065 0.000 0.972 87 Q CA -0.250 55.648 55.803 0.157 0.000 0.886 87 Q CB 1.924 30.856 28.738 0.323 0.000 1.373 87 Q HN 1.122 nan 8.270 nan 0.000 0.416 88 S N 2.919 118.656 115.700 0.062 0.000 2.462 88 S HA 0.753 5.223 4.470 -0.001 0.000 0.294 88 S C 0.797 175.424 174.600 0.045 0.000 1.144 88 S CA 0.776 58.997 58.200 0.033 0.000 1.088 88 S CB 0.870 64.087 63.200 0.028 0.000 1.009 88 S HN 1.153 nan 8.310 nan 0.000 0.484 89 G N 4.824 113.643 108.800 0.033 0.000 2.684 89 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.332 89 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.332 89 G C 0.559 175.490 174.900 0.053 0.000 1.306 89 G CA 0.764 45.886 45.100 0.036 0.000 1.002 89 G HN 1.207 nan 8.290 nan 0.000 0.545 90 N N 1.851 120.578 118.700 0.046 0.000 2.235 90 N HA 0.105 4.844 4.740 -0.001 0.000 0.209 90 N C 0.357 175.898 175.510 0.051 0.000 1.122 90 N CA 0.720 53.800 53.050 0.049 0.000 0.845 90 N CB 0.151 38.659 38.487 0.035 0.000 1.004 90 N HN 0.815 nan 8.380 nan 0.000 0.499 91 E N 0.990 121.223 120.200 0.056 0.000 2.404 91 E HA 0.061 4.410 4.350 -0.001 0.000 0.261 91 E C -0.140 176.502 176.600 0.069 0.000 1.074 91 E CA 0.106 56.540 56.400 0.058 0.000 0.917 91 E CB 0.433 30.170 29.700 0.061 0.000 0.965 91 E HN 0.094 nan 8.360 nan 0.000 0.433 92 T N 2.362 116.952 114.554 0.060 0.000 2.923 92 T HA -0.138 4.211 4.350 -0.001 0.000 0.304 92 T C 0.286 175.040 174.700 0.090 0.000 1.044 92 T CA 0.403 62.538 62.100 0.060 0.000 1.141 92 T CB 0.320 69.215 68.868 0.044 0.000 1.023 92 T HN 0.380 nan 8.240 nan 0.000 0.533 93 Q N 2.410 122.269 119.800 0.099 0.000 2.313 93 Q HA 0.061 4.400 4.340 -0.001 0.000 0.266 93 Q C -0.372 175.703 176.000 0.126 0.000 0.989 93 Q CA -0.261 55.638 55.803 0.160 0.000 0.890 93 Q CB 0.435 29.265 28.738 0.153 0.000 1.200 93 Q HN 0.510 nan 8.270 nan 0.000 0.396 94 Q N 2.208 122.104 119.800 0.159 0.000 2.306 94 Q HA 0.445 4.784 4.340 -0.001 0.000 0.265 94 Q C -0.919 175.043 176.000 -0.063 0.000 1.022 94 Q CA -0.350 55.483 55.803 0.051 0.000 0.853 94 Q CB 2.340 31.184 28.738 0.176 0.000 1.327 94 Q HN 0.663 nan 8.270 nan 0.000 0.449 95 T N 1.692 116.009 114.554 -0.394 0.000 2.956 95 T HA 0.619 4.968 4.350 -0.001 0.000 0.312 95 T C -1.351 172.741 174.700 -1.013 0.000 1.151 95 T CA -0.672 61.016 62.100 -0.687 0.000 1.024 95 T CB 0.967 69.382 68.868 -0.756 0.000 1.140 95 T HN 0.371 nan 8.240 nan 0.000 0.473 96 R N 2.496 122.264 120.500 -1.221 0.000 2.771 96 R HA 0.608 4.947 4.340 -0.001 0.000 0.274 96 R C -1.306 174.474 176.300 -0.866 0.000 0.987 96 R CA -0.757 54.531 56.100 -1.352 0.000 0.908 96 R CB 1.910 30.922 30.300 -2.147 0.000 1.213 96 R HN 0.477 nan 8.270 nan 0.000 0.468 97 V N 3.686 123.258 119.914 -0.569 0.000 2.333 97 V HA 0.288 4.407 4.120 -0.001 0.000 0.274 97 V C -0.096 175.995 176.094 -0.005 0.000 1.028 97 V CA -0.682 61.456 62.300 -0.271 0.000 0.851 97 V CB 1.125 32.867 31.823 -0.135 0.000 1.000 97 V HN 0.417 nan 8.190 nan 0.000 0.456 98 L N 5.678 126.758 121.223 -0.238 0.000 2.292 98 L HA 0.515 4.854 4.340 -0.001 0.000 0.284 98 L C 0.716 177.482 176.870 -0.174 0.000 1.065 98 L CA 0.860 55.628 54.840 -0.120 0.000 0.806 98 L CB 1.644 43.359 42.059 -0.572 0.000 1.175 98 L HN 0.848 nan 8.230 nan 0.000 0.431 99 S N 0.405 116.103 115.700 -0.003 0.000 2.776 99 S HA 0.561 5.030 4.470 -0.001 0.000 0.306 99 S C -0.065 174.528 174.600 -0.012 0.000 1.114 99 S CA -0.925 57.260 58.200 -0.026 0.000 0.973 99 S CB 0.908 64.077 63.200 -0.051 0.000 1.250 99 S HN 0.420 nan 8.310 nan 0.000 0.549 100 S N 0.627 116.335 115.700 0.013 0.000 2.575 100 S HA 0.430 4.899 4.470 -0.001 0.000 0.295 100 S C 1.393 175.984 174.600 -0.015 0.000 1.267 100 S CA 0.567 58.775 58.200 0.013 0.000 1.074 100 S CB -0.340 62.896 63.200 0.059 0.000 0.829 100 S HN 1.806 nan 8.310 nan 0.000 0.497 101 G N 2.972 111.681 108.800 -0.152 0.000 2.205 101 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.261 101 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.261 101 G C -0.306 174.509 174.900 -0.141 0.000 0.980 101 G CA 0.027 45.049 45.100 -0.129 0.000 0.632 101 G HN 0.647 nan 8.290 nan 0.000 0.533 102 D N -0.604 119.710 120.400 -0.142 0.000 2.329 102 D HA 0.585 5.224 4.640 -0.001 0.000 0.246 102 D C -0.178 176.143 176.300 0.035 0.000 1.111 102 D CA 0.179 54.192 54.000 0.022 0.000 0.941 102 D CB 1.072 41.978 40.800 0.177 0.000 1.169 102 D HN 0.307 nan 8.370 nan 0.000 0.441 103 Y N -0.729 119.589 120.300 0.029 0.000 2.457 103 Y HA 0.536 5.085 4.550 -0.001 0.000 0.343 103 Y C -0.635 175.291 175.900 0.043 0.000 0.994 103 Y CA -0.831 57.223 58.100 -0.077 0.000 1.031 103 Y CB 1.999 40.042 38.460 -0.696 0.000 1.246 103 Y HN 0.352 nan 8.280 nan 0.000 0.449 104 G N 2.910 111.205 108.800 -0.841 0.000 2.609 104 G HA2 0.463 4.422 3.960 -0.001 0.000 0.308 104 G HA3 0.463 4.422 3.960 -0.001 0.000 0.308 104 G C -1.573 172.614 174.900 -1.188 0.000 1.369 104 G CA -0.814 43.766 45.100 -0.867 0.000 0.958 104 G HN 0.611 nan 8.290 nan 0.000 0.499 105 S N 0.694 115.622 115.700 -1.286 0.000 2.442 105 S HA 0.543 5.013 4.470 -0.001 0.000 0.297 105 S C -0.235 174.052 174.600 -0.522 0.000 1.131 105 S CA -0.463 57.267 58.200 -0.782 0.000 1.092 105 S CB 1.107 63.581 63.200 -1.210 0.000 0.998 105 S HN 0.487 nan 8.310 nan 0.000 0.478 106 V N 8.319 128.106 119.914 -0.213 0.000 2.320 106 V HA 0.342 4.461 4.120 -0.001 0.000 0.268 106 V C -2.350 173.430 176.094 -0.523 0.000 1.021 106 V CA -1.770 60.343 62.300 -0.310 0.000 0.813 106 V CB 0.816 32.494 31.823 -0.242 0.000 1.054 106 V HN 0.657 nan 8.190 nan 0.000 0.444 107 P HA 0.144 nan 4.420 nan 0.000 0.270 107 P C 0.244 177.292 177.300 -0.420 0.000 1.227 107 P CA -0.217 62.228 63.100 -1.092 0.000 0.788 107 P CB 0.545 31.881 31.700 -0.608 0.000 0.926 108 R N 1.822 122.176 120.500 -0.243 0.000 2.638 108 R HA -0.036 4.303 4.340 -0.001 0.000 0.268 108 R C 0.525 176.805 176.300 -0.033 0.000 1.006 108 R CA 0.562 56.646 56.100 -0.026 0.000 1.088 108 R CB -0.597 29.726 30.300 0.039 0.000 0.950 108 R HN 0.506 nan 8.270 nan 0.000 0.419 109 N N -0.886 117.823 118.700 0.014 0.000 2.776 109 N HA -0.155 4.584 4.740 -0.001 0.000 0.250 109 N C -1.378 174.116 175.510 -0.027 0.000 1.112 109 N CA 0.880 53.923 53.050 -0.011 0.000 0.733 109 N CB -0.988 37.485 38.487 -0.024 0.000 1.097 109 N HN 0.209 nan 8.380 nan 0.000 0.558 110 V N 1.021 120.919 119.914 -0.027 0.000 2.370 110 V HA 0.288 4.407 4.120 -0.001 0.000 0.283 110 V C 0.761 176.852 176.094 -0.006 0.000 1.023 110 V CA -0.495 61.782 62.300 -0.038 0.000 0.857 110 V CB 1.884 33.655 31.823 -0.086 0.000 0.985 110 V HN 0.118 nan 8.190 nan 0.000 0.443 111 T N 6.340 120.816 114.554 -0.130 0.000 2.916 111 T HA 0.323 4.672 4.350 -0.001 0.000 0.303 111 T C -0.204 174.274 174.700 -0.369 0.000 1.025 111 T CA 0.221 62.098 62.100 -0.371 0.000 1.142 111 T CB -0.204 68.284 68.868 -0.633 0.000 0.947 111 T HN 0.934 nan 8.240 nan 0.000 0.544 112 H N -0.259 118.466 119.070 -0.574 0.000 3.017 112 H HA 0.763 5.318 4.556 -0.001 0.000 0.346 112 H C -0.922 174.246 175.328 -0.267 0.000 1.286 112 H CA -0.848 54.988 56.048 -0.352 0.000 1.120 112 H CB 1.730 31.372 29.762 -0.200 0.000 1.860 112 H HN 0.625 nan 8.280 nan 0.000 0.542 113 T N 0.103 114.716 114.554 0.099 0.000 2.693 113 T HA 0.569 4.918 4.350 -0.001 0.000 0.304 113 T C -1.955 173.044 174.700 0.498 0.000 1.471 113 T CA -0.402 61.801 62.100 0.172 0.000 0.993 113 T CB 1.365 70.218 68.868 -0.025 0.000 1.554 113 T HN 0.675 nan 8.240 nan 0.000 0.496 114 F N 0.022 120.181 119.950 0.349 0.000 2.711 114 F HA 0.840 5.366 4.527 -0.001 0.000 0.313 114 F C -1.290 174.766 175.800 0.427 0.000 1.141 114 F CA -0.970 57.291 58.000 0.435 0.000 0.941 114 F CB 1.817 40.949 39.000 0.220 0.000 1.349 114 F HN 0.720 nan 8.300 nan 0.000 0.464 115 Q N 2.259 122.424 119.800 0.610 0.000 2.281 115 Q HA 0.470 4.809 4.340 -0.001 0.000 0.263 115 Q C -1.903 174.339 176.000 0.404 0.000 0.989 115 Q CA -0.817 55.195 55.803 0.348 0.000 0.852 115 Q CB 2.206 31.159 28.738 0.358 0.000 1.337 115 Q HN 0.758 nan 8.270 nan 0.000 0.418 116 I N 3.813 124.557 120.570 0.291 0.000 2.471 116 I HA 0.016 4.185 4.170 -0.001 0.000 0.286 116 I C 0.924 177.121 176.117 0.134 0.000 1.079 116 I CA 0.565 62.012 61.300 0.245 0.000 1.398 116 I CB 1.173 39.258 38.000 0.143 0.000 1.403 116 I HN 0.920 nan 8.210 nan 0.000 0.530 117 Q N 4.239 124.169 119.800 0.216 0.000 2.263 117 Q HA 0.039 4.378 4.340 -0.001 0.000 0.196 117 Q C -0.071 176.130 176.000 0.335 0.000 0.965 117 Q CA 0.466 56.426 55.803 0.262 0.000 0.851 117 Q CB 0.612 29.464 28.738 0.190 0.000 0.948 117 Q HN 0.601 nan 8.270 nan 0.000 0.516 118 D N 0.170 120.708 120.400 0.229 0.000 2.253 118 D HA 0.149 4.788 4.640 -0.001 0.000 0.249 118 D C -1.932 174.484 176.300 0.194 0.000 1.049 118 D CA -2.023 52.091 54.000 0.189 0.000 0.929 118 D CB 1.510 42.398 40.800 0.147 0.000 1.176 118 D HN 0.033 nan 8.370 nan 0.000 0.437 119 P HA -0.073 nan 4.420 nan 0.000 0.218 119 P C 0.067 177.527 177.300 0.266 0.000 1.149 119 P CA 1.045 64.267 63.100 0.203 0.000 0.817 119 P CB 0.362 32.158 31.700 0.160 0.000 0.785 120 D N -0.812 119.723 120.400 0.224 0.000 2.930 120 D HA 0.118 4.757 4.640 -0.001 0.000 0.304 120 D C -0.657 175.786 176.300 0.238 0.000 1.298 120 D CA -0.200 53.951 54.000 0.252 0.000 0.949 120 D CB -0.603 40.300 40.800 0.173 0.000 1.013 120 D HN -0.136 nan 8.370 nan 0.000 0.510 121 T N 0.975 115.671 114.554 0.237 0.000 2.837 121 T HA 0.384 4.733 4.350 -0.001 0.000 0.285 121 T C -0.211 174.607 174.700 0.196 0.000 0.984 121 T CA -0.542 61.688 62.100 0.215 0.000 1.049 121 T CB 1.740 70.732 68.868 0.206 0.000 0.947 121 T HN 0.192 nan 8.240 nan 0.000 0.472 122 E N 3.076 123.404 120.200 0.215 0.000 2.246 122 E HA 0.456 4.805 4.350 -0.001 0.000 0.266 122 E C -1.135 175.562 176.600 0.161 0.000 0.880 122 E CA -0.649 55.861 56.400 0.184 0.000 0.762 122 E CB 1.001 30.864 29.700 0.271 0.000 1.180 122 E HN 0.531 nan 8.360 nan 0.000 0.416 123 M N 2.807 122.402 119.600 -0.008 0.000 2.205 123 M HA 0.311 4.790 4.480 -0.001 0.000 0.344 123 M C -0.618 175.690 176.300 0.013 0.000 1.085 123 M CA -0.609 54.648 55.300 -0.072 0.000 1.001 123 M CB 2.013 34.310 32.600 -0.504 0.000 1.626 123 M HN 0.354 nan 8.290 nan 0.000 0.442 124 T N 2.395 117.052 114.554 0.170 0.000 2.744 124 T HA 0.494 4.843 4.350 -0.001 0.000 0.291 124 T C 0.272 175.013 174.700 0.069 0.000 0.957 124 T CA -0.485 61.704 62.100 0.148 0.000 1.002 124 T CB 0.837 69.848 68.868 0.239 0.000 0.919 124 T HN 0.824 nan 8.240 nan 0.000 0.468 125 G N 2.057 110.828 108.800 -0.049 0.000 2.343 125 G HA2 0.564 4.523 3.960 -0.001 0.000 0.319 125 G HA3 0.564 4.523 3.960 -0.001 0.000 0.319 125 G C -0.863 173.987 174.900 -0.084 0.000 1.126 125 G CA -0.418 44.580 45.100 -0.170 0.000 0.889 125 G HN 0.637 nan 8.290 nan 0.000 0.457 126 V N 4.068 123.923 119.914 -0.099 0.000 2.378 126 V HA 0.423 4.542 4.120 -0.001 0.000 0.288 126 V C -0.119 175.906 176.094 -0.114 0.000 1.016 126 V CA -0.501 61.752 62.300 -0.079 0.000 0.840 126 V CB 1.026 32.793 31.823 -0.094 0.000 0.994 126 V HN 0.609 nan 8.190 nan 0.000 0.431 127 I N 5.101 125.626 120.570 -0.075 0.000 2.474 127 I HA 0.644 4.813 4.170 -0.001 0.000 0.294 127 I C -0.761 175.339 176.117 -0.028 0.000 1.005 127 I CA -0.949 60.305 61.300 -0.077 0.000 1.113 127 I CB 2.208 40.149 38.000 -0.098 0.000 1.289 127 I HN 0.244 nan 8.210 nan 0.000 0.436 128 V N 6.948 126.826 119.914 -0.060 0.000 2.531 128 V HA 0.438 4.557 4.120 -0.001 0.000 0.301 128 V C -2.167 173.969 176.094 0.070 0.000 1.034 128 V CA -1.467 60.780 62.300 -0.088 0.000 0.865 128 V CB 2.062 33.533 31.823 -0.586 0.000 0.995 128 V HN 0.589 nan 8.190 nan 0.000 0.424 129 P HA 0.308 nan 4.420 nan 0.000 0.293 129 P C 0.154 177.600 177.300 0.243 0.000 1.304 129 P CA -0.116 63.060 63.100 0.127 0.000 0.767 129 P CB 0.932 32.692 31.700 0.099 0.000 1.247 130 G N -2.467 106.446 108.800 0.188 0.000 2.599 130 G HA2 0.403 4.362 3.960 -0.001 0.000 0.264 130 G HA3 0.403 4.362 3.960 -0.001 0.000 0.264 130 G C 0.733 175.804 174.900 0.285 0.000 1.200 130 G CA 0.005 45.202 45.100 0.161 0.000 0.896 130 G HN 0.817 nan 8.290 nan 0.000 0.536 131 G N -0.676 108.239 108.800 0.192 0.000 2.238 131 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 131 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 131 G C 1.168 176.119 174.900 0.084 0.000 0.996 131 G CA 0.805 46.032 45.100 0.212 0.000 0.632 131 G HN 0.871 nan 8.290 nan 0.000 0.503 132 F N 2.877 122.770 119.950 -0.095 0.000 2.236 132 F HA -0.090 4.436 4.527 -0.001 0.000 0.302 132 F C 2.687 178.329 175.800 -0.263 0.000 1.073 132 F CA 2.319 60.133 58.000 -0.311 0.000 1.336 132 F CB 0.183 38.851 39.000 -0.553 0.000 1.040 132 F HN 0.401 nan 8.300 nan 0.000 0.507 133 E N -0.185 119.926 120.200 -0.148 0.000 2.333 133 E HA -0.270 4.079 4.350 -0.001 0.000 0.200 133 E C 1.327 177.371 176.600 -0.927 0.000 1.010 133 E CA 1.519 57.657 56.400 -0.435 0.000 0.841 133 E CB -0.905 28.330 29.700 -0.776 0.000 0.757 133 E HN 0.420 nan 8.360 nan 0.000 0.508 134 D N 1.498 121.498 120.400 -0.668 0.000 2.158 134 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 134 D C 1.974 178.018 176.300 -0.428 0.000 0.995 134 D CA 0.665 54.408 54.000 -0.430 0.000 0.846 134 D CB -0.366 40.419 40.800 -0.025 0.000 0.941 134 D HN 0.186 nan 8.370 nan 0.000 0.456 135 L N 0.004 120.796 121.223 -0.718 0.000 2.012 135 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 135 L C 2.005 178.386 176.870 -0.815 0.000 1.073 135 L CA 1.659 55.830 54.840 -1.115 0.000 0.748 135 L CB -0.732 40.484 42.059 -1.405 0.000 0.891 135 L HN -0.031 nan 8.230 nan 0.000 0.431 136 F N -0.870 118.764 119.950 -0.527 0.000 2.234 136 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 136 F C 2.420 178.120 175.800 -0.166 0.000 1.087 136 F CA 0.978 58.764 58.000 -0.357 0.000 1.340 136 F CB -0.994 37.838 39.000 -0.281 0.000 1.031 136 F HN 0.089 nan 8.300 nan 0.000 0.500 137 Y N -1.437 118.819 120.300 -0.073 0.000 2.145 137 Y HA -0.260 4.289 4.550 -0.001 0.000 0.286 137 Y C 2.437 178.320 175.900 -0.028 0.000 1.145 137 Y CA 0.813 58.887 58.100 -0.043 0.000 1.148 137 Y CB -1.642 36.777 38.460 -0.067 0.000 0.981 137 Y HN 0.095 nan 8.280 nan 0.000 0.507 138 Y N 0.239 120.487 120.300 -0.087 0.000 2.089 138 Y HA -0.193 4.356 4.550 -0.001 0.000 0.282 138 Y C 2.189 177.975 175.900 -0.190 0.000 1.139 138 Y CA 1.665 59.659 58.100 -0.176 0.000 1.123 138 Y CB -0.660 37.534 38.460 -0.442 0.000 0.980 138 Y HN 0.000 nan 8.280 nan 0.000 0.493 139 L N -0.391 120.694 121.223 -0.230 0.000 2.313 139 L HA 0.083 4.422 4.340 -0.001 0.000 0.214 139 L C 1.489 178.287 176.870 -0.121 0.000 1.119 139 L CA 0.297 54.989 54.840 -0.246 0.000 0.809 139 L CB -0.944 40.973 42.059 -0.236 0.000 0.933 139 L HN 0.252 nan 8.230 nan 0.000 0.449 140 G N -0.618 108.162 108.800 -0.032 0.000 2.547 140 G HA2 0.390 4.349 3.960 -0.001 0.000 0.291 140 G HA3 0.390 4.349 3.960 -0.001 0.000 0.291 140 G C -0.668 174.257 174.900 0.041 0.000 1.211 140 G CA -0.177 44.956 45.100 0.054 0.000 0.950 140 G HN -0.083 nan 8.290 nan 0.000 0.504 141 T N 0.407 115.000 114.554 0.066 0.000 2.779 141 T HA 0.320 4.669 4.350 -0.001 0.000 0.280 141 T C 0.363 175.108 174.700 0.075 0.000 0.987 141 T CA -0.516 61.612 62.100 0.047 0.000 0.966 141 T CB 0.798 69.687 68.868 0.034 0.000 0.933 141 T HN 0.779 nan 8.240 nan 0.000 0.442 142 N N 1.583 120.322 118.700 0.064 0.000 2.353 142 N HA 0.284 5.024 4.740 -0.001 0.000 0.248 142 N C -0.546 175.013 175.510 0.081 0.000 1.240 142 N CA -0.493 52.604 53.050 0.080 0.000 0.862 142 N CB 0.454 38.975 38.487 0.058 0.000 1.086 142 N HN 0.640 nan 8.380 nan 0.000 0.453 143 A N 1.906 124.788 122.820 0.103 0.000 2.332 143 A HA 0.399 4.718 4.320 -0.001 0.000 0.300 143 A C 0.869 178.561 177.584 0.182 0.000 1.153 143 A CA -0.841 51.254 52.037 0.096 0.000 0.764 143 A CB 1.056 20.092 19.000 0.060 0.000 1.174 143 A HN 0.787 nan 8.150 nan 0.000 0.467 144 T N 0.810 115.435 114.554 0.119 0.000 2.737 144 T HA -0.070 4.279 4.350 -0.001 0.000 0.265 144 T C 0.667 175.412 174.700 0.076 0.000 1.038 144 T CA 1.819 63.971 62.100 0.087 0.000 1.144 144 T CB -0.321 68.549 68.868 0.003 0.000 0.866 144 T HN 0.918 nan 8.240 nan 0.000 0.434 145 D N 0.803 121.221 120.400 0.030 0.000 2.802 145 D HA -0.148 4.491 4.640 -0.001 0.000 0.229 145 D C 0.883 177.116 176.300 -0.112 0.000 1.203 145 D CA 0.681 54.665 54.000 -0.026 0.000 0.712 145 D CB -1.213 39.573 40.800 -0.024 0.000 0.973 145 D HN 0.315 nan 8.370 nan 0.000 0.407 146 T N -0.656 113.851 114.554 -0.077 0.000 2.653 146 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 146 T C 1.914 176.596 174.700 -0.030 0.000 1.035 146 T CA 2.474 64.529 62.100 -0.075 0.000 1.154 146 T CB -0.370 68.485 68.868 -0.022 0.000 0.862 146 T HN 0.602 nan 8.240 nan 0.000 0.441 147 T N -1.480 113.078 114.554 0.006 0.000 3.118 147 T HA -0.026 4.323 4.350 -0.001 0.000 0.260 147 T C 0.504 175.317 174.700 0.189 0.000 1.139 147 T CA 0.796 62.950 62.100 0.091 0.000 1.085 147 T CB -0.556 68.328 68.868 0.027 0.000 0.934 147 T HN 0.611 nan 8.240 nan 0.000 0.518 148 H N 0.108 119.181 119.070 0.004 0.000 2.936 148 H HA -0.119 4.436 4.556 -0.001 0.000 0.276 148 H C 0.413 175.673 175.328 -0.112 0.000 1.216 148 H CA 0.801 56.850 56.048 0.002 0.000 1.132 148 H CB -2.626 27.164 29.762 0.047 0.000 1.303 148 H HN 0.499 nan 8.280 nan 0.000 0.370 149 T N 0.052 114.564 114.554 -0.070 0.000 2.928 149 T HA 0.076 4.425 4.350 -0.001 0.000 0.305 149 T C -0.931 173.582 174.700 -0.311 0.000 1.035 149 T CA -1.033 60.944 62.100 -0.206 0.000 1.145 149 T CB 0.792 69.559 68.868 -0.168 0.000 0.963 149 T HN 0.044 nan 8.240 nan 0.000 0.545 150 P HA -0.057 nan 4.420 nan 0.000 0.216 150 P C -0.628 176.581 177.300 -0.152 0.000 1.157 150 P CA 1.490 64.259 63.100 -0.553 0.000 0.880 150 P CB -0.027 31.307 31.700 -0.609 0.000 0.791 151 Y N -4.617 115.602 120.300 -0.136 0.000 2.638 151 Y HA 0.499 5.048 4.550 -0.001 0.000 0.335 151 Y C -0.831 175.035 175.900 -0.057 0.000 1.155 151 Y CA -2.492 55.560 58.100 -0.080 0.000 1.046 151 Y CB 0.137 38.560 38.460 -0.061 0.000 1.303 151 Y HN -0.364 nan 8.280 nan 0.000 0.460 152 I N 3.505 124.223 120.570 0.246 0.000 2.471 152 I HA 0.255 4.425 4.170 -0.001 0.000 0.286 152 I C -2.037 174.211 176.117 0.217 0.000 1.079 152 I CA -1.787 59.595 61.300 0.137 0.000 1.398 152 I CB -0.164 37.895 38.000 0.100 0.000 1.403 152 I HN 0.569 nan 8.210 nan 0.000 0.530 171 T N 1.817 116.350 114.554 -0.035 0.000 3.003 171 T HA 0.346 4.695 4.350 -0.001 0.000 0.261 171 T C 0.682 175.375 174.700 -0.012 0.000 1.003 171 T CA 0.122 62.213 62.100 -0.014 0.000 0.917 171 T CB 0.014 68.892 68.868 0.016 0.000 1.084 171 T HN 0.274 nan 8.240 nan 0.000 0.522 172 L N 1.501 122.699 121.223 -0.042 0.000 2.783 172 L HA 0.319 4.658 4.340 -0.001 0.000 0.236 172 L C 1.943 178.732 176.870 -0.135 0.000 1.225 172 L CA -0.040 54.804 54.840 0.007 0.000 1.026 172 L CB -0.423 41.604 42.059 -0.053 0.000 1.314 172 L HN 0.131 nan 8.230 nan 0.000 0.489 173 Q N 0.051 119.691 119.800 -0.266 0.000 2.124 173 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 173 Q C 2.414 178.240 176.000 -0.290 0.000 0.977 173 Q CA 1.697 57.189 55.803 -0.518 0.000 0.850 173 Q CB -0.136 28.395 28.738 -0.345 0.000 0.901 173 Q HN 0.560 nan 8.270 nan 0.000 0.429 174 S N 0.229 115.792 115.700 -0.228 0.000 2.402 174 S HA -0.138 4.331 4.470 -0.001 0.000 0.233 174 S C 1.133 175.467 174.600 -0.444 0.000 1.030 174 S CA 1.016 59.013 58.200 -0.338 0.000 1.003 174 S CB -0.120 62.785 63.200 -0.490 0.000 0.813 174 S HN 0.355 nan 8.310 nan 0.000 0.477 175 F N 1.420 121.216 119.950 -0.256 0.000 2.664 175 F HA 0.311 4.837 4.527 -0.001 0.000 0.301 175 F C 0.802 176.514 175.800 -0.147 0.000 1.126 175 F CA 0.033 57.851 58.000 -0.304 0.000 1.373 175 F CB -0.180 38.547 39.000 -0.455 0.000 1.042 175 F HN 0.122 nan 8.300 nan 0.000 0.535 176 D N 0.780 121.250 120.400 0.116 0.000 2.723 176 D HA -0.181 4.458 4.640 -0.001 0.000 0.236 176 D C -0.990 175.584 176.300 0.457 0.000 1.138 176 D CA 0.347 54.575 54.000 0.380 0.000 0.676 176 D CB -0.982 40.209 40.800 0.652 0.000 1.069 176 D HN 0.032 nan 8.370 nan 0.000 0.430 177 V N 1.871 121.812 119.914 0.046 0.000 2.407 177 V HA 0.464 4.583 4.120 -0.001 0.000 0.291 177 V C -0.327 175.612 176.094 -0.258 0.000 1.018 177 V CA -0.675 61.660 62.300 0.059 0.000 0.842 177 V CB 1.334 33.137 31.823 -0.034 0.000 0.996 177 V HN 0.079 nan 8.190 nan 0.000 0.426 178 Y N 2.801 123.151 120.300 0.084 0.000 2.326 178 Y HA 0.705 5.254 4.550 -0.001 0.000 0.331 178 Y C 0.646 176.560 175.900 0.023 0.000 0.962 178 Y CA -0.595 57.533 58.100 0.047 0.000 1.167 178 Y CB 1.729 40.218 38.460 0.049 0.000 1.148 178 Y HN 0.742 nan 8.280 nan 0.000 0.463 179 A N 2.698 125.581 122.820 0.105 0.000 2.466 179 A HA 0.400 4.720 4.320 -0.001 0.000 0.238 179 A C 0.075 177.696 177.584 0.061 0.000 1.074 179 A CA -0.217 51.857 52.037 0.061 0.000 0.774 179 A CB 0.212 19.228 19.000 0.027 0.000 1.015 179 A HN 0.677 nan 8.150 nan 0.000 0.498 180 E N 2.669 122.885 120.200 0.027 0.000 3.132 180 E HA 0.222 4.571 4.350 -0.001 0.000 0.241 180 E C 0.186 176.820 176.600 0.057 0.000 1.196 180 E CA -0.095 56.321 56.400 0.026 0.000 0.869 180 E CB 0.731 30.403 29.700 -0.046 0.000 1.387 180 E HN 0.654 nan 8.360 nan 0.000 0.393 181 L N 0.262 121.513 121.223 0.046 0.000 2.395 181 L HA -0.111 4.228 4.340 -0.001 0.000 0.218 181 L C 2.164 179.060 176.870 0.042 0.000 1.130 181 L CA 1.065 55.926 54.840 0.036 0.000 0.826 181 L CB -0.212 41.857 42.059 0.018 0.000 0.941 181 L HN 0.224 nan 8.230 nan 0.000 0.451 182 S N -0.226 115.509 115.700 0.059 0.000 2.414 182 S HA -0.138 4.331 4.470 -0.001 0.000 0.227 182 S C 0.806 175.441 174.600 0.059 0.000 1.022 182 S CA -0.190 58.038 58.200 0.046 0.000 0.958 182 S CB -0.608 62.619 63.200 0.046 0.000 0.797 182 S HN 0.228 nan 8.310 nan 0.000 0.493 183 F N 3.780 123.699 119.950 -0.052 0.000 2.590 183 F HA 0.257 4.783 4.527 -0.001 0.000 0.389 183 F C -0.135 175.603 175.800 -0.103 0.000 1.049 183 F CA 0.462 58.421 58.000 -0.068 0.000 1.199 183 F CB 0.207 39.163 39.000 -0.073 0.000 1.058 183 F HN -0.029 nan 8.300 nan 0.000 0.556 184 T N 8.387 122.545 114.554 -0.660 0.000 2.791 184 T HA 0.303 4.652 4.350 -0.001 0.000 0.288 184 T C -2.571 171.619 174.700 -0.850 0.000 0.999 184 T CA -1.356 60.413 62.100 -0.552 0.000 0.952 184 T CB 1.259 69.935 68.868 -0.320 0.000 0.938 184 T HN 0.305 nan 8.240 nan 0.000 0.444 185 P HA 0.114 nan 4.420 nan 0.000 0.266 185 P C 0.250 177.331 177.300 -0.365 0.000 1.215 185 P CA -0.456 62.161 63.100 -0.805 0.000 0.763 185 P CB 0.328 31.269 31.700 -1.264 0.000 0.806 186 R N 1.548 122.016 120.500 -0.054 0.000 2.734 186 R HA 0.211 4.550 4.340 -0.001 0.000 0.266 186 R C 0.125 176.531 176.300 0.177 0.000 1.044 186 R CA 0.078 56.208 56.100 0.050 0.000 1.128 186 R CB -0.531 29.809 30.300 0.067 0.000 1.010 186 R HN 0.439 nan 8.270 nan 0.000 0.461 187 T N -2.843 111.756 114.554 0.074 0.000 3.288 187 T HA 0.065 4.414 4.350 -0.001 0.000 0.293 187 T C -0.251 174.475 174.700 0.043 0.000 1.008 187 T CA -0.443 61.705 62.100 0.079 0.000 0.929 187 T CB -0.003 68.881 68.868 0.026 0.000 1.152 187 T HN 0.751 nan 8.240 nan 0.000 0.517 188 D N 0.358 120.775 120.400 0.028 0.000 2.525 188 D HA 0.118 4.757 4.640 -0.001 0.000 0.229 188 D C -0.020 176.270 176.300 -0.017 0.000 1.202 188 D CA -0.401 53.599 54.000 0.001 0.000 0.828 188 D CB -0.487 40.307 40.800 -0.010 0.000 1.008 188 D HN 0.153 nan 8.370 nan 0.000 0.493 189 T N 0.350 114.894 114.554 -0.018 0.000 2.908 189 T HA 0.303 4.652 4.350 -0.001 0.000 0.301 189 T C 0.202 174.872 174.700 -0.050 0.000 1.019 189 T CA -0.088 61.973 62.100 -0.066 0.000 1.152 189 T CB 1.239 70.054 68.868 -0.088 0.000 0.966 189 T HN 0.004 nan 8.240 nan 0.000 0.540 190 V N 4.179 124.058 119.914 -0.059 0.000 2.686 190 V HA 0.402 4.521 4.120 -0.001 0.000 0.306 190 V C 0.158 176.231 176.094 -0.036 0.000 1.065 190 V CA -1.288 60.988 62.300 -0.039 0.000 0.894 190 V CB 1.816 33.621 31.823 -0.030 0.000 1.004 190 V HN 0.914 nan 8.190 nan 0.000 0.424 191 N N 2.903 121.590 118.700 -0.022 0.000 2.735 191 N HA -0.197 4.542 4.740 -0.001 0.000 0.248 191 N C 1.097 176.624 175.510 0.029 0.000 1.083 191 N CA 1.766 54.813 53.050 -0.005 0.000 0.703 191 N CB -1.065 37.420 38.487 -0.002 0.000 1.005 191 N HN 1.806 nan 8.380 nan 0.000 0.550 192 G N -2.002 106.791 108.800 -0.011 0.000 2.160 192 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.251 192 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.251 192 G C 0.097 174.883 174.900 -0.190 0.000 1.008 192 G CA 1.250 46.337 45.100 -0.023 0.000 0.724 192 G HN 0.993 nan 8.290 nan 0.000 0.514 193 T N -1.727 112.699 114.554 -0.213 0.000 2.802 193 T HA 0.894 5.243 4.350 -0.001 0.000 0.311 193 T C -0.999 173.554 174.700 -0.246 0.000 1.405 193 T CA 0.829 62.716 62.100 -0.354 0.000 1.016 193 T CB 1.440 70.142 68.868 -0.276 0.000 1.352 193 T HN 2.062 nan 8.240 nan 0.000 0.498 194 A N 3.199 125.853 122.820 -0.276 0.000 2.590 194 A HA 0.795 5.114 4.320 -0.001 0.000 0.296 194 A C -3.173 174.312 177.584 -0.164 0.000 1.050 194 A CA -1.151 50.786 52.037 -0.167 0.000 0.697 194 A CB 1.217 20.143 19.000 -0.123 0.000 1.277 194 A HN 0.600 nan 8.150 nan 0.000 0.411 195 P HA 0.308 nan 4.420 nan 0.000 0.282 195 P C 1.029 178.291 177.300 -0.063 0.000 1.286 195 P CA 0.654 63.718 63.100 -0.060 0.000 0.777 195 P CB 0.656 32.337 31.700 -0.031 0.000 1.184 196 A N 0.641 123.435 122.820 -0.043 0.000 1.969 196 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 196 A C 1.272 178.838 177.584 -0.030 0.000 1.169 196 A CA 1.486 53.500 52.037 -0.037 0.000 0.635 196 A CB -1.519 17.465 19.000 -0.027 0.000 0.810 196 A HN 0.722 nan 8.150 nan 0.000 0.445 197 N N 1.296 119.982 118.700 -0.023 0.000 3.243 197 N HA 0.080 4.819 4.740 -0.001 0.000 0.310 197 N C -0.308 175.194 175.510 -0.013 0.000 1.313 197 N CA 0.740 53.781 53.050 -0.015 0.000 1.204 197 N CB -0.821 37.661 38.487 -0.007 0.000 1.483 197 N HN 0.381 nan 8.380 nan 0.000 0.553 198 T N -3.641 110.900 114.554 -0.021 0.000 2.887 198 T HA 0.602 4.951 4.350 -0.001 0.000 0.292 198 T C -0.543 174.156 174.700 -0.001 0.000 1.087 198 T CA -0.861 61.231 62.100 -0.012 0.000 1.009 198 T CB 1.588 70.425 68.868 -0.053 0.000 1.203 198 T HN -0.094 nan 8.240 nan 0.000 0.518 199 V N 1.649 121.579 119.914 0.027 0.000 2.378 199 V HA 0.531 4.650 4.120 -0.001 0.000 0.288 199 V C -1.210 174.950 176.094 0.110 0.000 1.016 199 V CA -0.691 61.609 62.300 -0.001 0.000 0.840 199 V CB 1.148 32.941 31.823 -0.048 0.000 0.994 199 V HN 0.893 nan 8.190 nan 0.000 0.431 200 W N 6.304 127.470 121.300 -0.223 0.000 2.591 200 W HA 0.365 5.025 4.660 -0.001 0.000 0.311 200 W C 0.339 176.762 176.519 -0.159 0.000 1.003 200 W CA -0.448 56.784 57.345 -0.188 0.000 1.332 200 W CB 0.664 30.050 29.460 -0.123 0.000 1.272 200 W HN 0.901 nan 8.180 nan 0.000 0.412 201 H N 1.875 120.426 119.070 -0.865 0.000 3.109 201 H HA -0.180 4.375 4.556 -0.001 0.000 0.245 201 H C 1.132 175.949 175.328 -0.853 0.000 1.187 201 H CA 1.966 57.486 56.048 -0.880 0.000 1.136 201 H CB -1.531 27.932 29.762 -0.497 0.000 1.243 201 H HN 0.459 nan 8.280 nan 0.000 0.328 202 T N -2.659 111.361 114.554 -0.890 0.000 3.111 202 T HA 0.540 4.889 4.350 -0.001 0.000 0.284 202 T C 0.917 175.153 174.700 -0.773 0.000 0.983 202 T CA 0.399 62.122 62.100 -0.628 0.000 0.900 202 T CB 1.787 70.491 68.868 -0.273 0.000 1.132 202 T HN 0.689 nan 8.240 nan 0.000 0.531 203 G N 0.461 108.489 108.800 -1.288 0.000 2.356 203 G HA2 0.578 4.537 3.960 -0.001 0.000 0.294 203 G HA3 0.578 4.537 3.960 -0.001 0.000 0.294 203 G C -1.201 173.467 174.900 -0.386 0.000 1.423 203 G CA -0.403 44.322 45.100 -0.625 0.000 0.806 203 G HN 0.516 nan 8.290 nan 0.000 0.527 204 A N -0.427 122.449 122.820 0.094 0.000 2.386 204 A HA 0.652 4.971 4.320 -0.001 0.000 0.248 204 A C 0.342 178.005 177.584 0.132 0.000 1.082 204 A CA 0.039 52.223 52.037 0.245 0.000 0.789 204 A CB 0.109 19.234 19.000 0.208 0.000 1.025 204 A HN 0.708 nan 8.150 nan 0.000 0.490 205 N N -0.537 118.283 118.700 0.201 0.000 2.319 205 N HA 0.619 5.358 4.740 -0.001 0.000 0.305 205 N C -0.553 175.075 175.510 0.197 0.000 1.103 205 N CA -0.309 52.863 53.050 0.203 0.000 0.815 205 N CB 2.003 40.662 38.487 0.287 0.000 1.288 205 N HN 0.869 nan 8.380 nan 0.000 0.493 206 A N 1.255 124.173 122.820 0.163 0.000 2.330 206 A HA 0.636 4.956 4.320 -0.001 0.000 0.329 206 A C -0.809 176.819 177.584 0.074 0.000 1.135 206 A CA -0.566 51.540 52.037 0.115 0.000 0.817 206 A CB 0.526 19.566 19.000 0.066 0.000 1.269 206 A HN 0.517 nan 8.150 nan 0.000 0.469 207 L N 1.501 122.718 121.223 -0.010 0.000 2.416 207 L HA 0.412 4.752 4.340 -0.001 0.000 0.272 207 L C 1.195 177.805 176.870 -0.432 0.000 1.161 207 L CA 0.657 55.302 54.840 -0.325 0.000 0.845 207 L CB 0.491 42.433 42.059 -0.195 0.000 1.119 207 L HN 0.805 nan 8.230 nan 0.000 0.464 208 A N 2.252 124.581 122.820 -0.817 0.000 2.565 208 A HA 0.197 4.516 4.320 -0.001 0.000 0.237 208 A C 1.182 178.644 177.584 -0.204 0.000 1.053 208 A CA 0.589 52.421 52.037 -0.342 0.000 0.755 208 A CB -0.028 18.861 19.000 -0.185 0.000 0.980 208 A HN 0.919 nan 8.150 nan 0.000 0.506 209 S N 1.140 116.791 115.700 -0.081 0.000 2.524 209 S HA 0.066 4.535 4.470 -0.001 0.000 0.216 209 S C 0.596 175.189 174.600 -0.011 0.000 0.987 209 S CA 0.710 58.887 58.200 -0.039 0.000 0.909 209 S CB -0.124 63.068 63.200 -0.013 0.000 0.781 209 S HN 0.666 nan 8.310 nan 0.000 0.521 210 T N 3.229 117.783 114.554 0.001 0.000 2.743 210 T HA 0.704 5.053 4.350 -0.001 0.000 0.292 210 T C 0.138 174.867 174.700 0.047 0.000 0.972 210 T CA -0.362 61.753 62.100 0.026 0.000 0.967 210 T CB 1.272 70.159 68.868 0.032 0.000 0.926 210 T HN 0.479 nan 8.240 nan 0.000 0.459 211 A N 2.300 125.153 122.820 0.055 0.000 2.462 211 A HA 0.571 4.890 4.320 -0.001 0.000 0.243 211 A C 1.571 179.199 177.584 0.072 0.000 1.076 211 A CA 0.344 52.431 52.037 0.084 0.000 0.773 211 A CB -0.612 18.436 19.000 0.081 0.000 1.010 211 A HN 1.573 nan 8.150 nan 0.000 0.493 212 G N 1.416 110.261 108.800 0.075 0.000 2.195 212 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.246 212 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.246 212 G C -0.147 174.763 174.900 0.015 0.000 0.984 212 G CA 0.391 45.504 45.100 0.021 0.000 0.633 212 G HN 0.823 nan 8.290 nan 0.000 0.525 213 D N 2.070 122.511 120.400 0.068 0.000 2.175 213 D HA 0.551 5.190 4.640 -0.001 0.000 0.248 213 D C -1.844 174.526 176.300 0.118 0.000 1.047 213 D CA -1.366 52.682 54.000 0.081 0.000 0.883 213 D CB 1.850 42.712 40.800 0.103 0.000 1.180 213 D HN 0.160 nan 8.370 nan 0.000 0.438 214 P HA 0.223 nan 4.420 nan 0.000 0.274 214 P C -1.064 176.210 177.300 -0.043 0.000 1.237 214 P CA -0.266 62.751 63.100 -0.139 0.000 0.793 214 P CB 0.434 32.022 31.700 -0.188 0.000 0.977 215 Y N -1.801 118.226 120.300 -0.454 0.000 2.641 215 Y HA 0.724 5.273 4.550 -0.001 0.000 0.333 215 Y C -1.810 173.695 175.900 -0.658 0.000 1.174 215 Y CA -1.533 56.373 58.100 -0.324 0.000 1.057 215 Y CB 0.617 39.073 38.460 -0.007 0.000 1.322 215 Y HN 0.090 nan 8.280 nan 0.000 0.457 216 F N 1.828 121.868 119.950 0.150 0.000 2.565 216 F HA 0.755 5.281 4.527 -0.001 0.000 0.313 216 F C -0.792 175.256 175.800 0.414 0.000 1.091 216 F CA -1.298 56.758 58.000 0.094 0.000 0.915 216 F CB 2.151 41.029 39.000 -0.205 0.000 1.208 216 F HN 0.391 nan 8.300 nan 0.000 0.453 217 I N 2.466 123.410 120.570 0.622 0.000 2.439 217 I HA 0.549 4.718 4.170 -0.001 0.000 0.283 217 I C -0.220 176.105 176.117 0.346 0.000 1.023 217 I CA -0.807 60.804 61.300 0.518 0.000 1.100 217 I CB 1.573 39.864 38.000 0.485 0.000 1.238 217 I HN 0.768 nan 8.210 nan 0.000 0.445 218 A N 4.788 127.611 122.820 0.005 0.000 2.425 218 A HA 0.217 4.536 4.320 -0.001 0.000 0.249 218 A C 0.324 177.842 177.584 -0.110 0.000 1.084 218 A CA -0.259 51.410 52.037 -0.614 0.000 0.781 218 A CB 0.147 18.268 19.000 -1.465 0.000 1.019 218 A HN 0.754 nan 8.150 nan 0.000 0.490 219 N N 1.016 119.642 118.700 -0.122 0.000 2.332 219 N HA 0.187 4.926 4.740 -0.001 0.000 0.274 219 N C 1.287 176.775 175.510 -0.037 0.000 1.351 219 N CA 1.949 55.028 53.050 0.048 0.000 0.875 219 N CB -0.113 38.418 38.487 0.073 0.000 1.140 219 N HN 1.429 nan 8.380 nan 0.000 0.489 220 G N 2.832 111.634 108.800 0.005 0.000 2.199 220 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.254 220 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.254 220 G C 0.648 175.386 174.900 -0.269 0.000 0.982 220 G CA 0.348 45.349 45.100 -0.165 0.000 0.632 220 G HN 0.648 nan 8.290 nan 0.000 0.529 221 W N 1.406 122.683 121.300 -0.038 0.000 3.290 221 W HA 0.527 5.186 4.660 -0.001 0.000 0.287 221 W C 1.678 178.214 176.519 0.028 0.000 1.288 221 W CA 0.056 57.373 57.345 -0.047 0.000 1.725 221 W CB 0.373 29.751 29.460 -0.137 0.000 1.103 221 W HN 0.514 nan 8.180 nan 0.000 0.670 222 G N 0.807 109.760 108.800 0.255 0.000 2.535 222 G HA2 0.453 4.412 3.960 -0.001 0.000 0.303 222 G HA3 0.453 4.412 3.960 -0.001 0.000 0.303 222 G C -2.452 172.533 174.900 0.142 0.000 1.237 222 G CA -1.267 43.979 45.100 0.243 0.000 0.986 222 G HN -0.355 nan 8.290 nan 0.000 0.494 223 P HA 0.236 nan 4.420 nan 0.000 0.269 223 P C -0.765 176.520 177.300 -0.027 0.000 1.209 223 P CA 0.205 63.308 63.100 0.005 0.000 0.776 223 P CB 0.823 32.559 31.700 0.061 0.000 0.876 224 K N 1.510 121.781 120.400 -0.215 0.000 2.477 224 K HA 0.559 4.878 4.320 -0.001 0.000 0.255 224 K C -1.216 175.176 176.600 -0.347 0.000 0.952 224 K CA -0.573 55.655 56.287 -0.099 0.000 0.826 224 K CB 1.878 34.406 32.500 0.046 0.000 1.331 224 K HN 0.331 nan 8.250 nan 0.000 0.437 225 Y N 0.845 121.219 120.300 0.123 0.000 2.406 225 Y HA 0.384 4.933 4.550 -0.001 0.000 0.340 225 Y C -0.797 175.142 175.900 0.065 0.000 0.975 225 Y CA -1.043 57.128 58.100 0.117 0.000 1.056 225 Y CB 1.477 39.966 38.460 0.049 0.000 1.210 225 Y HN 0.330 nan 8.280 nan 0.000 0.448 226 L N 4.553 125.855 121.223 0.133 0.000 2.276 226 L HA 0.438 4.777 4.340 -0.001 0.000 0.286 226 L C -0.504 176.348 176.870 -0.030 0.000 1.061 226 L CA -0.101 54.651 54.840 -0.147 0.000 0.807 226 L CB 0.480 42.164 42.059 -0.625 0.000 1.177 226 L HN 0.703 nan 8.230 nan 0.000 0.429 227 N N 2.604 121.300 118.700 -0.007 0.000 2.392 227 N HA 0.273 5.012 4.740 -0.001 0.000 0.283 227 N C -0.747 174.774 175.510 0.018 0.000 1.003 227 N CA -0.239 52.819 53.050 0.013 0.000 0.892 227 N CB 1.630 40.140 38.487 0.038 0.000 1.193 227 N HN 0.675 nan 8.380 nan 0.000 0.487 228 S N 2.561 118.242 115.700 -0.032 0.000 2.664 228 S HA 0.122 4.592 4.470 -0.001 0.000 0.245 228 S C 1.158 175.602 174.600 -0.259 0.000 1.019 228 S CA -0.406 57.740 58.200 -0.091 0.000 0.996 228 S CB 0.465 63.675 63.200 0.018 0.000 0.878 228 S HN 0.620 nan 8.310 nan 0.000 0.493 229 Q N 0.376 119.954 119.800 -0.370 0.000 2.187 229 Q HA 0.036 4.375 4.340 -0.001 0.000 0.199 229 Q C -0.509 174.914 176.000 -0.961 0.000 0.957 229 Q CA 0.933 56.291 55.803 -0.742 0.000 0.857 229 Q CB 0.060 28.158 28.738 -1.067 0.000 0.929 229 Q HN 0.661 nan 8.270 nan 0.000 0.453 230 Y N -0.262 119.960 120.300 -0.129 0.000 2.490 230 Y HA 0.480 5.029 4.550 -0.002 0.000 0.346 230 Y C 0.571 176.340 175.900 -0.218 0.000 1.023 230 Y CA -0.326 57.666 58.100 -0.180 0.000 1.142 230 Y CB 0.753 39.131 38.460 -0.136 0.000 1.126 230 Y HN 0.169 nan 8.280 nan 0.000 0.647 231 G N 0.036 108.690 108.800 -0.244 0.000 2.693 231 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.226 231 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.226 231 G C -1.296 173.441 174.900 -0.271 0.000 1.354 231 G CA -0.947 43.976 45.100 -0.295 0.000 0.873 231 G HN 0.228 nan 8.290 nan 0.000 0.562 232 Y N 1.164 121.426 120.300 -0.064 0.000 2.330 232 Y HA 0.659 5.208 4.550 -0.001 0.000 0.336 232 Y C 0.983 176.770 175.900 -0.188 0.000 1.036 232 Y CA -0.268 57.705 58.100 -0.211 0.000 1.125 232 Y CB 1.797 39.988 38.460 -0.449 0.000 1.194 232 Y HN 0.593 nan 8.280 nan 0.000 0.469 233 Q N 3.261 123.111 119.800 0.083 0.000 2.331 233 Q HA 0.609 4.948 4.340 -0.001 0.000 0.272 233 Q C -1.429 174.596 176.000 0.041 0.000 1.062 233 Q CA -0.640 55.194 55.803 0.052 0.000 0.806 233 Q CB 2.899 31.669 28.738 0.054 0.000 1.312 233 Q HN 0.616 nan 8.270 nan 0.000 0.431 234 I N 2.387 122.988 120.570 0.051 0.000 2.382 234 I HA 0.368 4.537 4.170 -0.001 0.000 0.286 234 I C -0.663 175.467 176.117 0.021 0.000 1.002 234 I CA -0.953 60.386 61.300 0.065 0.000 1.135 234 I CB 1.737 39.826 38.000 0.149 0.000 1.288 234 I HN 0.237 nan 8.210 nan 0.000 0.448 235 V N 5.704 125.640 119.914 0.036 0.000 2.394 235 V HA 0.535 4.654 4.120 -0.001 0.000 0.282 235 V C 0.426 176.538 176.094 0.029 0.000 1.031 235 V CA -0.489 61.793 62.300 -0.030 0.000 0.881 235 V CB 1.502 33.290 31.823 -0.058 0.000 0.982 235 V HN 0.820 nan 8.190 nan 0.000 0.451 236 A N 7.744 130.505 122.820 -0.100 0.000 2.394 236 A HA 0.746 5.065 4.320 -0.001 0.000 0.333 236 A C -2.645 174.776 177.584 -0.272 0.000 1.397 236 A CA -1.696 50.286 52.037 -0.091 0.000 0.884 236 A CB 0.350 19.300 19.000 -0.083 0.000 1.147 236 A HN 0.616 nan 8.150 nan 0.000 0.505 237 P HA 0.158 nan 4.420 nan 0.000 0.268 237 P C -0.067 177.288 177.300 0.092 0.000 1.204 237 P CA 0.207 63.273 63.100 -0.058 0.000 0.768 237 P CB 0.326 32.069 31.700 0.073 0.000 0.842 238 F N 1.109 121.019 119.950 -0.066 0.000 2.577 238 F HA 0.192 4.718 4.527 -0.001 0.000 0.276 238 F C 0.665 176.505 175.800 0.067 0.000 1.032 238 F CA 0.287 58.193 58.000 -0.156 0.000 1.297 238 F CB 0.095 38.652 39.000 -0.739 0.000 1.061 238 F HN -0.024 nan 8.300 nan 0.000 0.680 239 V N 1.085 121.092 119.914 0.155 0.000 2.577 239 V HA 0.485 4.604 4.120 -0.001 0.000 0.303 239 V C -0.079 175.940 176.094 -0.123 0.000 1.042 239 V CA -0.562 61.755 62.300 0.028 0.000 0.872 239 V CB 1.666 33.354 31.823 -0.225 0.000 0.998 239 V HN 0.296 nan 8.190 nan 0.000 0.423 240 T N 1.589 116.087 114.554 -0.093 0.000 2.841 240 T HA 0.728 5.077 4.350 -0.001 0.000 0.276 240 T C 1.349 175.966 174.700 -0.138 0.000 1.003 240 T CA 0.089 62.117 62.100 -0.119 0.000 0.995 240 T CB 1.860 70.690 68.868 -0.062 0.000 1.260 240 T HN 0.696 nan 8.240 nan 0.000 0.581 241 A N 0.582 123.341 122.820 -0.101 0.000 1.917 241 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 241 A C 2.382 179.945 177.584 -0.034 0.000 1.182 241 A CA 2.637 54.631 52.037 -0.071 0.000 0.633 241 A CB -2.037 16.940 19.000 -0.038 0.000 0.819 241 A HN 0.925 nan 8.150 nan 0.000 0.448 242 T N -0.136 114.406 114.554 -0.021 0.000 2.653 242 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 242 T C 2.050 176.770 174.700 0.033 0.000 1.035 242 T CA 2.175 64.277 62.100 0.004 0.000 1.154 242 T CB -0.275 68.590 68.868 -0.005 0.000 0.862 242 T HN 0.644 nan 8.240 nan 0.000 0.441 243 Q N 0.377 120.203 119.800 0.044 0.000 2.204 243 Q HA 0.384 4.723 4.340 -0.001 0.000 0.198 243 Q C 2.479 178.595 176.000 0.193 0.000 0.946 243 Q CA 1.098 56.998 55.803 0.161 0.000 0.859 243 Q CB -0.456 28.453 28.738 0.286 0.000 0.946 243 Q HN 0.521 nan 8.270 nan 0.000 0.474 244 A N 0.197 123.003 122.820 -0.023 0.000 2.014 244 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 244 A C 0.863 178.501 177.584 0.090 0.000 1.163 244 A CA 0.936 52.921 52.037 -0.086 0.000 0.652 244 A CB -0.211 18.510 19.000 -0.465 0.000 0.808 244 A HN 0.407 nan 8.150 nan 0.000 0.449 245 Q N -0.761 119.076 119.800 0.061 0.000 2.179 245 Q HA -0.325 4.014 4.340 -0.001 0.000 0.439 245 Q C 0.976 177.026 176.000 0.083 0.000 0.717 245 Q CA 1.726 57.572 55.803 0.072 0.000 0.885 245 Q CB -1.130 27.664 28.738 0.093 0.000 3.233 245 Q HN 0.853 nan 8.270 nan 0.000 0.899 246 D N 0.224 120.684 120.400 0.099 0.000 2.350 246 D HA -0.111 4.528 4.640 -0.001 0.000 0.216 246 D C 1.524 177.901 176.300 0.129 0.000 0.968 246 D CA 1.784 55.842 54.000 0.097 0.000 0.894 246 D CB -0.453 40.395 40.800 0.081 0.000 0.909 246 D HN 0.650 nan 8.370 nan 0.000 0.520 247 T N -1.862 112.803 114.554 0.185 0.000 2.962 247 T HA -0.189 4.160 4.350 -0.001 0.000 0.270 247 T C 0.952 175.824 174.700 0.286 0.000 1.088 247 T CA 0.571 62.823 62.100 0.253 0.000 1.127 247 T CB -0.657 68.445 68.868 0.391 0.000 0.883 247 T HN 0.186 nan 8.240 nan 0.000 0.493 248 N N 1.352 120.168 118.700 0.194 0.000 2.648 248 N HA -0.182 4.557 4.740 -0.001 0.000 0.265 248 N C -0.680 174.960 175.510 0.217 0.000 1.100 248 N CA 0.948 54.084 53.050 0.143 0.000 0.715 248 N CB -2.028 36.535 38.487 0.127 0.000 0.881 248 N HN 0.975 nan 8.380 nan 0.000 0.548 249 Y N -2.245 118.039 120.300 -0.026 0.000 2.713 249 Y HA 0.733 5.282 4.550 -0.001 0.000 0.335 249 Y C -0.633 175.207 175.900 -0.100 0.000 1.222 249 Y CA -0.480 57.580 58.100 -0.067 0.000 1.061 249 Y CB 0.491 38.898 38.460 -0.089 0.000 1.314 249 Y HN 0.239 nan 8.280 nan 0.000 0.453 250 T N 0.672 115.167 114.554 -0.099 0.000 2.906 250 T HA 0.790 5.140 4.350 -0.001 0.000 0.295 250 T C -1.841 172.821 174.700 -0.063 0.000 1.075 250 T CA -0.693 61.295 62.100 -0.187 0.000 1.005 250 T CB 2.069 70.873 68.868 -0.107 0.000 1.136 250 T HN 1.137 nan 8.240 nan 0.000 0.498 251 L N 1.514 122.692 121.223 -0.075 0.000 2.482 251 L HA 0.810 5.149 4.340 -0.001 0.000 0.263 251 L C -0.802 175.997 176.870 -0.118 0.000 0.957 251 L CA 0.244 55.058 54.840 -0.044 0.000 0.836 251 L CB 2.060 44.161 42.059 0.070 0.000 1.324 251 L HN 1.354 nan 8.230 nan 0.000 0.406 252 S N 0.658 116.219 115.700 -0.233 0.000 2.655 252 S HA 0.766 5.235 4.470 -0.001 0.000 0.266 252 S C -0.808 173.430 174.600 -0.604 0.000 1.149 252 S CA -0.225 57.607 58.200 -0.613 0.000 0.818 252 S CB 1.259 64.240 63.200 -0.364 0.000 1.130 252 S HN 0.928 nan 8.310 nan 0.000 0.476 253 T N -0.650 113.472 114.554 -0.720 0.000 2.895 253 T HA 0.786 5.135 4.350 -0.001 0.000 0.283 253 T C -0.450 174.077 174.700 -0.288 0.000 1.014 253 T CA -0.756 61.113 62.100 -0.385 0.000 1.037 253 T CB 0.578 69.301 68.868 -0.241 0.000 1.006 253 T HN 0.667 nan 8.240 nan 0.000 0.468 254 I N 2.075 122.490 120.570 -0.259 0.000 2.439 254 I HA 0.333 4.502 4.170 -0.001 0.000 0.285 254 I C -0.031 175.952 176.117 -0.224 0.000 1.021 254 I CA -0.737 60.409 61.300 -0.257 0.000 1.091 254 I CB 2.041 39.811 38.000 -0.384 0.000 1.242 254 I HN 0.628 nan 8.210 nan 0.000 0.439 255 S N 7.366 122.968 115.700 -0.162 0.000 2.541 255 S HA 0.721 5.190 4.470 -0.001 0.000 0.283 255 S C -0.323 174.173 174.600 -0.173 0.000 1.196 255 S CA -0.575 57.472 58.200 -0.254 0.000 1.062 255 S CB 1.186 64.298 63.200 -0.147 0.000 1.009 255 S HN 0.448 nan 8.310 nan 0.000 0.502 256 M N 2.249 121.700 119.600 -0.249 0.000 2.393 256 M HA 0.396 4.875 4.480 -0.001 0.000 0.299 256 M C 0.015 176.321 176.300 0.010 0.000 1.103 256 M CA -0.649 54.606 55.300 -0.074 0.000 0.910 256 M CB 2.246 34.827 32.600 -0.031 0.000 1.659 256 M HN 0.672 nan 8.290 nan 0.000 0.445 257 S N 0.423 116.059 115.700 -0.106 0.000 2.671 257 S HA 0.628 5.098 4.470 -0.001 0.000 0.272 257 S C 0.288 174.955 174.600 0.111 0.000 1.174 257 S CA -0.569 57.550 58.200 -0.134 0.000 1.004 257 S CB 0.710 63.496 63.200 -0.690 0.000 1.077 257 S HN 0.752 nan 8.310 nan 0.000 0.553 258 T N -0.962 113.752 114.554 0.267 0.000 2.788 258 T HA 0.425 4.774 4.350 -0.001 0.000 0.287 258 T C -0.073 174.677 174.700 0.084 0.000 1.007 258 T CA -0.597 61.635 62.100 0.219 0.000 1.005 258 T CB 0.102 69.152 68.868 0.303 0.000 1.012 258 T HN 0.605 nan 8.240 nan 0.000 0.530 259 T N 3.264 117.796 114.554 -0.036 0.000 2.743 259 T HA 0.456 4.805 4.350 -0.001 0.000 0.292 259 T C -2.308 172.192 174.700 -0.335 0.000 0.972 259 T CA -0.839 61.133 62.100 -0.213 0.000 0.967 259 T CB 0.710 69.458 68.868 -0.199 0.000 0.926 259 T HN 0.496 nan 8.240 nan 0.000 0.459 260 P HA 0.100 nan 4.420 nan 0.000 0.269 260 P C 0.889 177.947 177.300 -0.404 0.000 1.215 260 P CA -0.309 62.386 63.100 -0.675 0.000 0.780 260 P CB 0.484 31.501 31.700 -1.139 0.000 0.898 261 S N -0.396 115.130 115.700 -0.291 0.000 2.500 261 S HA -0.122 4.347 4.470 -0.001 0.000 0.239 261 S C 1.209 175.686 174.600 -0.206 0.000 0.989 261 S CA 1.400 59.474 58.200 -0.210 0.000 0.951 261 S CB -1.302 61.813 63.200 -0.142 0.000 0.759 261 S HN 0.610 nan 8.310 nan 0.000 0.523 262 T N -1.141 113.267 114.554 -0.244 0.000 3.086 262 T HA 0.431 4.780 4.350 -0.001 0.000 0.250 262 T C 0.201 174.772 174.700 -0.214 0.000 1.074 262 T CA -0.380 61.597 62.100 -0.205 0.000 0.988 262 T CB -0.008 68.741 68.868 -0.198 0.000 0.988 262 T HN 0.178 nan 8.240 nan 0.000 0.530 263 V N 2.111 121.875 119.914 -0.250 0.000 2.459 263 V HA 0.415 4.535 4.120 -0.001 0.000 0.295 263 V C 0.141 176.116 176.094 -0.199 0.000 1.029 263 V CA -0.790 61.377 62.300 -0.222 0.000 0.874 263 V CB 1.725 33.391 31.823 -0.262 0.000 0.985 263 V HN 0.324 nan 8.190 nan 0.000 0.438 264 T N 4.022 118.477 114.554 -0.165 0.000 2.869 264 T HA 0.322 4.671 4.350 -0.001 0.000 0.295 264 T C 0.074 174.651 174.700 -0.205 0.000 0.987 264 T CA -0.213 61.778 62.100 -0.183 0.000 1.109 264 T CB 1.263 70.031 68.868 -0.168 0.000 0.932 264 T HN 0.380 nan 8.240 nan 0.000 0.518 265 V N 7.656 127.418 119.914 -0.253 0.000 2.479 265 V HA 0.162 4.281 4.120 -0.001 0.000 0.281 265 V C -1.374 174.476 176.094 -0.407 0.000 1.031 265 V CA -1.330 60.787 62.300 -0.304 0.000 1.038 265 V CB 0.117 31.778 31.823 -0.270 0.000 0.981 265 V HN 0.767 nan 8.190 nan 0.000 0.478 266 P HA 0.174 nan 4.420 nan 0.000 0.272 266 P C -0.361 176.413 177.300 -0.877 0.000 1.230 266 P CA -0.227 62.332 63.100 -0.902 0.000 0.788 266 P CB 0.641 31.365 31.700 -1.628 0.000 0.949 267 T N 2.076 116.144 114.554 -0.810 0.000 2.795 267 T HA 0.350 4.699 4.350 -0.001 0.000 0.282 267 T C -0.569 173.637 174.700 -0.824 0.000 0.980 267 T CA -0.001 61.724 62.100 -0.626 0.000 1.012 267 T CB 0.281 68.932 68.868 -0.362 0.000 0.936 267 T HN 0.340 nan 8.240 nan 0.000 0.457 268 W N 1.271 122.193 121.300 -0.629 0.000 2.647 268 W HA 0.682 5.342 4.660 -0.001 0.000 0.353 268 W C 0.380 176.560 176.519 -0.565 0.000 1.080 268 W CA -0.708 56.204 57.345 -0.721 0.000 1.208 268 W CB 1.511 30.429 29.460 -0.904 0.000 1.396 268 W HN 0.520 nan 8.180 nan 0.000 0.573 269 S N 1.568 117.070 115.700 -0.331 0.000 2.562 269 S HA 0.739 5.208 4.470 -0.001 0.000 0.274 269 S C -1.749 172.594 174.600 -0.427 0.000 1.160 269 S CA -0.636 57.476 58.200 -0.146 0.000 0.933 269 S CB 0.192 63.340 63.200 -0.087 0.000 1.100 269 S HN 0.282 nan 8.310 nan 0.000 0.468 270 F N 3.274 123.368 119.950 0.240 0.000 2.613 270 F HA 0.508 5.034 4.527 -0.001 0.000 0.310 270 F C -1.854 174.028 175.800 0.137 0.000 1.085 270 F CA -1.778 56.332 58.000 0.184 0.000 0.945 270 F CB 1.775 40.897 39.000 0.202 0.000 1.298 270 F HN 0.318 nan 8.300 nan 0.000 0.455 271 P HA 0.024 nan 4.420 nan 0.000 0.216 271 P C 0.493 177.901 177.300 0.179 0.000 1.153 271 P CA 0.950 64.165 63.100 0.191 0.000 0.848 271 P CB 0.139 31.936 31.700 0.163 0.000 0.787 272 G N -0.469 108.451 108.800 0.199 0.000 2.400 272 G HA2 0.495 4.454 3.960 -0.001 0.000 0.301 272 G HA3 0.495 4.454 3.960 -0.001 0.000 0.301 272 G C -0.281 174.700 174.900 0.134 0.000 1.154 272 G CA -0.088 45.105 45.100 0.156 0.000 0.852 272 G HN 0.287 nan 8.290 nan 0.000 0.511 273 A N -0.155 122.725 122.820 0.099 0.000 2.507 273 A HA 0.477 4.796 4.320 -0.001 0.000 0.235 273 A C 0.871 178.493 177.584 0.062 0.000 1.070 273 A CA 0.614 52.647 52.037 -0.006 0.000 0.768 273 A CB -0.455 18.550 19.000 0.008 0.000 1.011 273 A HN 2.041 nan 8.150 nan 0.000 0.502 274 C N -0.946 118.248 119.300 -0.176 0.000 3.241 274 C HA 1.006 5.465 4.460 -0.001 0.000 0.312 274 C C -0.187 174.604 174.990 -0.332 0.000 1.350 274 C CA -0.013 58.867 59.018 -0.230 0.000 1.415 274 C CB 0.937 28.497 27.740 -0.300 0.000 1.770 274 C HN 2.220 nan 8.230 nan 0.000 0.466 275 A N 0.687 123.239 122.820 -0.448 0.000 2.610 275 A HA 1.006 5.325 4.320 -0.001 0.000 0.291 275 A C -1.262 176.136 177.584 -0.310 0.000 1.086 275 A CA -0.359 51.482 52.037 -0.327 0.000 0.677 275 A CB 1.317 20.328 19.000 0.019 0.000 1.278 275 A HN 2.293 nan 8.150 nan 0.000 0.414 276 F N -1.139 118.645 119.950 -0.277 0.000 2.641 276 F HA 0.765 5.292 4.527 -0.002 0.000 0.308 276 F C -0.941 174.732 175.800 -0.212 0.000 1.105 276 F CA -0.629 57.233 58.000 -0.229 0.000 0.964 276 F CB 1.699 40.620 39.000 -0.132 0.000 1.294 276 F HN 0.682 nan 8.300 nan 0.000 0.442 277 Q N 2.906 122.710 119.800 0.006 0.000 2.322 277 Q HA 0.620 4.960 4.340 -0.001 0.000 0.265 277 Q C -1.487 174.521 176.000 0.013 0.000 0.985 277 Q CA -0.976 54.769 55.803 -0.097 0.000 0.849 277 Q CB 2.232 30.868 28.738 -0.171 0.000 1.274 277 Q HN 0.820 nan 8.270 nan 0.000 0.449 278 V N 4.751 124.673 119.914 0.013 0.000 2.572 278 V HA -0.045 4.075 4.120 -0.001 0.000 0.291 278 V C 0.713 176.777 176.094 -0.049 0.000 1.039 278 V CA 0.260 62.570 62.300 0.016 0.000 1.055 278 V CB 1.299 33.130 31.823 0.015 0.000 0.969 278 V HN 0.892 nan 8.190 nan 0.000 0.482 279 Q N 2.803 122.603 119.800 0.000 0.000 2.390 279 Q HA 0.224 4.563 4.340 -0.001 0.000 0.216 279 Q C 0.644 176.689 176.000 0.075 0.000 0.916 279 Q CA 0.544 56.380 55.803 0.055 0.000 0.911 279 Q CB 0.806 29.634 28.738 0.150 0.000 1.035 279 Q HN 0.903 nan 8.270 nan 0.000 0.541 280 E N -1.192 119.059 120.200 0.084 0.000 2.343 280 E HA 0.468 4.817 4.350 -0.001 0.000 0.278 280 E C -0.574 176.089 176.600 0.105 0.000 0.910 280 E CA -0.006 56.467 56.400 0.121 0.000 0.757 280 E CB 1.597 31.420 29.700 0.205 0.000 1.218 280 E HN 0.180 nan 8.360 nan 0.000 0.435 281 G N 2.553 111.419 108.800 0.109 0.000 2.526 281 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.250 281 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.250 281 G C -1.177 173.753 174.900 0.050 0.000 1.289 281 G CA -0.521 44.637 45.100 0.097 0.000 0.947 281 G HN 0.584 nan 8.290 nan 0.000 0.517 282 R N -0.727 119.793 120.500 0.033 0.000 2.473 282 R HA 0.569 4.908 4.340 -0.001 0.000 0.303 282 R C -0.874 175.414 176.300 -0.020 0.000 1.002 282 R CA -0.704 55.401 56.100 0.008 0.000 0.884 282 R CB 2.226 32.529 30.300 0.005 0.000 1.173 282 R HN 0.476 nan 8.270 nan 0.000 0.464 283 V N 3.580 123.482 119.914 -0.020 0.000 2.459 283 V HA 0.382 4.502 4.120 -0.001 0.000 0.295 283 V C 0.042 176.086 176.094 -0.083 0.000 1.029 283 V CA -0.912 61.360 62.300 -0.047 0.000 0.874 283 V CB 2.146 33.971 31.823 0.004 0.000 0.985 283 V HN 0.409 nan 8.190 nan 0.000 0.438 284 V N 5.292 125.030 119.914 -0.292 0.000 2.439 284 V HA 0.520 4.639 4.120 -0.001 0.000 0.282 284 V C -0.105 175.903 176.094 -0.144 0.000 1.039 284 V CA -0.400 61.693 62.300 -0.346 0.000 0.913 284 V CB 1.758 33.084 31.823 -0.828 0.000 0.983 284 V HN 0.614 nan 8.190 nan 0.000 0.460 285 V N 5.238 125.177 119.914 0.041 0.000 2.735 285 V HA 0.594 4.714 4.120 -0.001 0.000 0.310 285 V C -0.678 175.514 176.094 0.163 0.000 1.061 285 V CA -0.315 62.102 62.300 0.195 0.000 0.913 285 V CB 1.998 33.967 31.823 0.244 0.000 1.005 285 V HN 0.989 nan 8.190 nan 0.000 0.428 286 Q N 5.591 125.532 119.800 0.235 0.000 2.290 286 Q HA 0.602 4.941 4.340 -0.001 0.000 0.269 286 Q C -1.778 174.377 176.000 0.258 0.000 1.016 286 Q CA -0.500 55.430 55.803 0.211 0.000 0.754 286 Q CB 1.753 30.607 28.738 0.193 0.000 1.247 286 Q HN 0.787 nan 8.270 nan 0.000 0.451 287 I N 3.616 124.321 120.570 0.226 0.000 2.418 287 I HA 0.551 4.720 4.170 -0.001 0.000 0.287 287 I C 0.896 177.183 176.117 0.283 0.000 1.008 287 I CA -0.492 60.949 61.300 0.236 0.000 1.104 287 I CB 1.517 39.570 38.000 0.089 0.000 1.264 287 I HN 0.955 nan 8.210 nan 0.000 0.438 288 G N 5.812 114.764 108.800 0.254 0.000 2.611 288 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.301 288 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.301 288 G C 0.225 175.237 174.900 0.186 0.000 1.233 288 G CA 0.427 45.665 45.100 0.231 0.000 0.993 288 G HN 0.684 nan 8.290 nan 0.000 0.553 289 D N 0.460 120.943 120.400 0.137 0.000 2.388 289 D HA 0.291 4.930 4.640 -0.001 0.000 0.221 289 D C 0.152 176.432 176.300 -0.033 0.000 1.133 289 D CA 0.157 54.169 54.000 0.021 0.000 0.831 289 D CB 0.122 40.889 40.800 -0.055 0.000 0.962 289 D HN 0.304 nan 8.370 nan 0.000 0.502 290 Y N 1.270 121.611 120.300 0.068 0.000 2.316 290 Y HA 0.387 4.936 4.550 -0.001 0.000 0.324 290 Y C 1.071 177.009 175.900 0.064 0.000 1.267 290 Y CA -0.901 57.238 58.100 0.066 0.000 1.311 290 Y CB 0.738 39.242 38.460 0.073 0.000 1.267 290 Y HN -0.132 nan 8.280 nan 0.000 0.516 291 A N 1.652 124.603 122.820 0.218 0.000 2.445 291 A HA 0.510 4.829 4.320 -0.001 0.000 0.242 291 A C 0.107 177.781 177.584 0.150 0.000 1.075 291 A CA -0.183 51.942 52.037 0.146 0.000 0.777 291 A CB -0.457 18.613 19.000 0.116 0.000 1.013 291 A HN 0.869 nan 8.150 nan 0.000 0.493 292 A N 1.947 124.841 122.820 0.123 0.000 2.498 292 A HA 0.535 4.854 4.320 -0.001 0.000 0.239 292 A C 0.500 178.133 177.584 0.082 0.000 1.068 292 A CA 0.555 52.660 52.037 0.113 0.000 0.766 292 A CB -0.152 18.923 19.000 0.126 0.000 1.003 292 A HN 0.930 nan 8.150 nan 0.000 0.497 293 T N 1.776 116.364 114.554 0.057 0.000 2.952 293 T HA 0.360 4.709 4.350 -0.001 0.000 0.305 293 T C -0.739 173.962 174.700 0.002 0.000 1.064 293 T CA -0.513 61.607 62.100 0.032 0.000 1.008 293 T CB 1.433 70.319 68.868 0.030 0.000 1.078 293 T HN 0.747 nan 8.240 nan 0.000 0.459 294 E N 2.602 122.800 120.200 -0.004 0.000 2.200 294 E HA 0.461 4.810 4.350 -0.001 0.000 0.283 294 E C -1.138 175.456 176.600 -0.010 0.000 1.015 294 E CA -0.657 55.729 56.400 -0.022 0.000 0.819 294 E CB 0.598 30.286 29.700 -0.020 0.000 1.081 294 E HN 0.262 nan 8.360 nan 0.000 0.397 295 L N 3.212 124.432 121.223 -0.006 0.000 2.325 295 L HA 0.563 4.902 4.340 -0.001 0.000 0.278 295 L C 0.634 177.503 176.870 -0.001 0.000 1.023 295 L CA -0.045 54.790 54.840 -0.008 0.000 0.811 295 L CB 1.851 43.912 42.059 0.004 0.000 1.249 295 L HN 0.664 nan 8.230 nan 0.000 0.431 296 G N -0.226 108.566 108.800 -0.013 0.000 3.209 296 G HA2 0.520 4.479 3.960 -0.001 0.000 0.236 296 G HA3 0.520 4.479 3.960 -0.001 0.000 0.236 296 G C -0.918 173.957 174.900 -0.042 0.000 1.329 296 G CA -0.477 44.620 45.100 -0.005 0.000 1.015 296 G HN 0.598 nan 8.290 nan 0.000 0.571 297 S N -0.741 114.941 115.700 -0.031 0.000 2.544 297 S HA 0.367 4.836 4.470 -0.001 0.000 0.290 297 S C 1.460 175.850 174.600 -0.350 0.000 1.276 297 S CA 0.612 58.749 58.200 -0.106 0.000 1.075 297 S CB 0.614 63.803 63.200 -0.019 0.000 0.849 297 S HN 2.402 nan 8.310 nan 0.000 0.494 298 G N 2.013 110.493 108.800 -0.534 0.000 2.212 298 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.266 298 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.266 298 G C -0.246 174.279 174.900 -0.625 0.000 0.978 298 G CA 0.233 44.730 45.100 -1.004 0.000 0.632 298 G HN 0.750 nan 8.290 nan 0.000 0.537 299 D N 0.159 120.345 120.400 -0.356 0.000 2.399 299 D HA 0.479 5.118 4.640 -0.001 0.000 0.241 299 D C 0.490 176.591 176.300 -0.332 0.000 1.133 299 D CA 0.267 54.100 54.000 -0.277 0.000 0.890 299 D CB 1.707 42.417 40.800 -0.151 0.000 1.201 299 D HN 0.222 nan 8.370 nan 0.000 0.432 300 V N 0.839 120.532 119.914 -0.368 0.000 2.680 300 V HA 0.725 4.845 4.120 -0.001 0.000 0.309 300 V C -0.121 175.695 176.094 -0.463 0.000 1.052 300 V CA -0.901 61.150 62.300 -0.415 0.000 0.908 300 V CB 1.854 33.465 31.823 -0.354 0.000 1.001 300 V HN 0.675 nan 8.190 nan 0.000 0.431 301 A N 3.886 126.263 122.820 -0.739 0.000 2.343 301 A HA 0.880 5.199 4.320 -0.001 0.000 0.316 301 A C -1.385 175.788 177.584 -0.684 0.000 1.104 301 A CA -0.411 51.161 52.037 -0.775 0.000 0.768 301 A CB 1.156 19.500 19.000 -1.094 0.000 1.213 301 A HN 0.833 nan 8.150 nan 0.000 0.456 302 F N 2.609 122.065 119.950 -0.822 0.000 2.493 302 F HA 0.756 5.282 4.527 -0.001 0.000 0.329 302 F C -1.289 174.202 175.800 -0.515 0.000 1.126 302 F CA -0.967 56.604 58.000 -0.714 0.000 0.937 302 F CB 1.394 39.763 39.000 -1.052 0.000 1.146 302 F HN 0.353 nan 8.300 nan 0.000 0.442 303 I N 8.161 127.996 120.570 -1.225 0.000 2.411 303 I HA 0.401 4.570 4.170 -0.001 0.000 0.284 303 I C -2.348 173.203 176.117 -0.943 0.000 1.012 303 I CA -2.261 58.529 61.300 -0.849 0.000 1.119 303 I CB 1.513 39.076 38.000 -0.730 0.000 1.261 303 I HN 0.420 nan 8.210 nan 0.000 0.448 304 P HA 0.125 nan 4.420 nan 0.000 0.270 304 P C 0.320 177.571 177.300 -0.081 0.000 1.223 304 P CA -0.293 62.675 63.100 -0.222 0.000 0.785 304 P CB 0.511 32.246 31.700 0.059 0.000 0.923 305 G N 0.532 109.339 108.800 0.013 0.000 2.432 305 G HA2 0.340 4.299 3.960 -0.001 0.000 0.239 305 G HA3 0.340 4.299 3.960 -0.001 0.000 0.239 305 G C 0.979 175.948 174.900 0.115 0.000 1.291 305 G CA 0.213 45.370 45.100 0.095 0.000 0.863 305 G HN 0.869 nan 8.290 nan 0.000 0.560 306 G N -0.183 108.706 108.800 0.148 0.000 2.179 306 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.260 306 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.260 306 G C 0.266 175.240 174.900 0.123 0.000 0.977 306 G CA 0.381 45.554 45.100 0.122 0.000 0.641 306 G HN 1.251 nan 8.290 nan 0.000 0.533 307 V N 1.344 121.350 119.914 0.154 0.000 2.427 307 V HA 0.375 4.494 4.120 -0.001 0.000 0.286 307 V C 0.656 176.903 176.094 0.255 0.000 1.034 307 V CA -0.816 61.584 62.300 0.168 0.000 0.893 307 V CB 1.637 33.545 31.823 0.141 0.000 0.982 307 V HN 0.389 nan 8.190 nan 0.000 0.452 308 E N 4.678 124.994 120.200 0.194 0.000 2.384 308 E HA 0.381 4.730 4.350 -0.001 0.000 0.266 308 E C -0.916 175.872 176.600 0.313 0.000 1.012 308 E CA 0.163 56.669 56.400 0.176 0.000 0.901 308 E CB 0.713 30.450 29.700 0.061 0.000 0.967 308 E HN 0.564 nan 8.360 nan 0.000 0.435 309 F N -0.081 119.963 119.950 0.156 0.000 2.631 309 F HA 0.627 5.153 4.527 -0.001 0.000 0.308 309 F C -1.033 174.920 175.800 0.254 0.000 1.097 309 F CA -1.251 56.871 58.000 0.203 0.000 0.952 309 F CB 1.339 40.478 39.000 0.233 0.000 1.307 309 F HN 0.059 nan 8.300 nan 0.000 0.450 310 K N 1.870 122.452 120.400 0.304 0.000 2.375 310 K HA 0.638 4.957 4.320 -0.001 0.000 0.249 310 K C -1.972 174.882 176.600 0.423 0.000 0.942 310 K CA -1.031 55.368 56.287 0.186 0.000 0.806 310 K CB 2.809 35.357 32.500 0.081 0.000 1.227 310 K HN 0.824 nan 8.250 nan 0.000 0.430 311 Y N -0.267 120.201 120.300 0.279 0.000 2.552 311 Y HA 0.636 5.185 4.550 -0.001 0.000 0.337 311 Y C -1.605 174.417 175.900 0.203 0.000 1.094 311 Y CA -1.359 56.866 58.100 0.208 0.000 1.028 311 Y CB 1.014 39.592 38.460 0.196 0.000 1.321 311 Y HN 0.634 nan 8.280 nan 0.000 0.456 312 Y N -0.396 119.957 120.300 0.087 0.000 2.624 312 Y HA 0.717 5.266 4.550 -0.001 0.000 0.334 312 Y C -1.350 174.589 175.900 0.064 0.000 1.155 312 Y CA -1.467 56.624 58.100 -0.014 0.000 1.046 312 Y CB 1.329 39.740 38.460 -0.082 0.000 1.316 312 Y HN 0.790 nan 8.280 nan 0.000 0.457 313 S N 0.950 116.751 115.700 0.170 0.000 2.457 313 S HA 0.244 4.713 4.470 -0.001 0.000 0.289 313 S C 0.528 175.215 174.600 0.146 0.000 1.163 313 S CA -0.253 57.995 58.200 0.080 0.000 1.078 313 S CB 1.188 64.433 63.200 0.074 0.000 0.987 313 S HN 0.857 nan 8.310 nan 0.000 0.482 314 E N 4.458 124.690 120.200 0.053 0.000 2.230 314 E HA 0.287 4.636 4.350 -0.001 0.000 0.192 314 E C 0.663 177.234 176.600 -0.048 0.000 0.987 314 E CA 0.618 57.050 56.400 0.054 0.000 0.841 314 E CB 0.026 29.740 29.700 0.023 0.000 0.783 314 E HN 0.753 nan 8.360 nan 0.000 0.481 315 A N -0.371 122.439 122.820 -0.016 0.000 2.351 315 A HA 0.170 4.489 4.320 -0.001 0.000 0.257 315 A C -0.074 177.551 177.584 0.070 0.000 1.087 315 A CA -0.321 51.706 52.037 -0.017 0.000 0.798 315 A CB -0.027 19.019 19.000 0.077 0.000 1.033 315 A HN 0.326 nan 8.150 nan 0.000 0.488 316 Y N -0.115 120.324 120.300 0.231 0.000 2.483 316 Y HA 0.067 4.616 4.550 -0.002 0.000 0.291 316 Y C 0.312 176.488 175.900 0.461 0.000 1.143 316 Y CA 1.473 59.753 58.100 0.301 0.000 1.289 316 Y CB -0.256 38.355 38.460 0.251 0.000 0.983 316 Y HN 0.511 nan 8.280 nan 0.000 0.556 317 F N -0.873 119.282 119.950 0.342 0.000 2.623 317 F HA 0.553 5.079 4.527 -0.001 0.000 0.323 317 F C -0.884 175.031 175.800 0.192 0.000 1.158 317 F CA -0.982 57.209 58.000 0.318 0.000 1.030 317 F CB 0.974 40.112 39.000 0.229 0.000 1.280 317 F HN -0.408 nan 8.300 nan 0.000 0.474 318 S N 4.845 120.381 115.700 -0.273 0.000 2.634 318 S HA 0.684 5.154 4.470 -0.001 0.000 0.296 318 S C -1.589 172.732 174.600 -0.465 0.000 1.104 318 S CA -0.931 57.149 58.200 -0.199 0.000 0.920 318 S CB 2.265 65.411 63.200 -0.090 0.000 1.111 318 S HN 0.658 nan 8.310 nan 0.000 0.493 319 K N 1.641 121.923 120.400 -0.198 0.000 2.535 319 K HA 0.626 4.945 4.320 -0.001 0.000 0.250 319 K C -1.363 175.179 176.600 -0.098 0.000 0.948 319 K CA -0.632 55.558 56.287 -0.160 0.000 0.796 319 K CB 1.365 33.876 32.500 0.018 0.000 1.216 319 K HN 0.528 nan 8.250 nan 0.000 0.432 320 V N 1.662 121.478 119.914 -0.164 0.000 2.960 320 V HA 0.648 4.767 4.120 -0.001 0.000 0.315 320 V C -1.161 174.843 176.094 -0.149 0.000 1.087 320 V CA -1.155 61.062 62.300 -0.139 0.000 0.982 320 V CB 1.635 33.308 31.823 -0.250 0.000 1.039 320 V HN 0.728 nan 8.190 nan 0.000 0.437 321 L N 3.945 125.082 121.223 -0.142 0.000 2.265 321 L HA 0.666 5.005 4.340 -0.001 0.000 0.288 321 L C -0.860 175.957 176.870 -0.089 0.000 1.058 321 L CA -0.124 54.578 54.840 -0.230 0.000 0.809 321 L CB 0.770 42.586 42.059 -0.406 0.000 1.179 321 L HN 0.797 nan 8.230 nan 0.000 0.429 322 F N 5.833 125.618 119.950 -0.275 0.000 2.507 322 F HA 0.685 5.211 4.527 -0.001 0.000 0.325 322 F C -1.258 174.372 175.800 -0.282 0.000 1.116 322 F CA -0.660 57.187 58.000 -0.255 0.000 0.930 322 F CB 1.715 40.525 39.000 -0.317 0.000 1.146 322 F HN 0.310 nan 8.300 nan 0.000 0.447 323 V N 5.455 124.643 119.914 -1.211 0.000 2.656 323 V HA 0.791 4.910 4.120 -0.001 0.000 0.307 323 V C -1.381 173.898 176.094 -1.360 0.000 1.051 323 V CA -0.114 61.543 62.300 -1.073 0.000 0.893 323 V CB 1.998 33.239 31.823 -0.969 0.000 0.999 323 V HN 0.930 nan 8.190 nan 0.000 0.426 324 S N 4.275 119.504 115.700 -0.785 0.000 2.548 324 S HA 0.553 5.022 4.470 -0.001 0.000 0.276 324 S C -0.702 173.845 174.600 -0.088 0.000 1.129 324 S CA -0.176 57.761 58.200 -0.438 0.000 0.931 324 S CB 1.886 64.939 63.200 -0.246 0.000 1.068 324 S HN 1.252 nan 8.310 nan 0.000 0.480 325 S N 3.165 118.925 115.700 0.100 0.000 2.499 325 S HA 0.713 5.182 4.470 -0.001 0.000 0.275 325 S C 0.490 175.166 174.600 0.126 0.000 1.257 325 S CA 0.860 59.177 58.200 0.195 0.000 1.050 325 S CB -0.453 62.911 63.200 0.273 0.000 0.937 325 S HN 2.106 nan 8.310 nan 0.000 0.490 326 G N 2.845 111.719 108.800 0.122 0.000 2.423 326 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.684 326 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.684 326 G C 0.275 175.204 174.900 0.050 0.000 1.309 326 G CA -0.040 45.114 45.100 0.091 0.000 0.950 326 G HN 1.425 nan 8.290 nan 0.000 0.587 327 S N -1.688 114.036 115.700 0.039 0.000 2.517 327 S HA 0.292 4.762 4.470 -0.001 0.000 0.214 327 S C 0.456 175.051 174.600 -0.007 0.000 0.991 327 S CA 1.089 59.291 58.200 0.004 0.000 0.906 327 S CB 0.491 63.698 63.200 0.011 0.000 0.789 327 S HN 0.529 nan 8.310 nan 0.000 0.513 328 D N 1.783 122.194 120.400 0.019 0.000 2.957 328 D HA 0.312 4.951 4.640 -0.001 0.000 0.352 328 D C 0.489 176.779 176.300 -0.016 0.000 1.352 328 D CA -0.114 53.901 54.000 0.025 0.000 0.831 328 D CB 0.857 41.712 40.800 0.091 0.000 1.147 328 D HN 0.447 nan 8.370 nan 0.000 0.467 329 G N 0.404 109.087 108.800 -0.193 0.000 2.535 329 G HA2 0.152 4.111 3.960 -0.001 0.000 0.282 329 G HA3 0.152 4.111 3.960 -0.001 0.000 0.282 329 G C 1.205 175.575 174.900 -0.882 0.000 1.350 329 G CA -0.468 44.228 45.100 -0.672 0.000 1.039 329 G HN 0.173 nan 8.290 nan 0.000 0.509 330 L N 0.355 120.760 121.223 -1.363 0.000 2.034 330 L HA -0.222 4.117 4.340 -0.001 0.000 0.217 330 L C 2.624 179.045 176.870 -0.748 0.000 1.077 330 L CA 3.173 57.396 54.840 -1.029 0.000 0.769 330 L CB -0.644 40.791 42.059 -1.039 0.000 0.890 330 L HN 0.745 nan 8.230 nan 0.000 0.435 331 D N -1.713 118.253 120.400 -0.724 0.000 2.097 331 D HA -0.270 4.369 4.640 -0.001 0.000 0.197 331 D C 2.042 178.160 176.300 -0.302 0.000 0.984 331 D CA 1.457 55.152 54.000 -0.508 0.000 0.826 331 D CB -0.679 39.890 40.800 -0.385 0.000 0.973 331 D HN 0.483 nan 8.370 nan 0.000 0.460 332 Q N 0.582 120.241 119.800 -0.236 0.000 2.124 332 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 332 Q C 1.950 177.870 176.000 -0.133 0.000 0.977 332 Q CA 1.428 57.127 55.803 -0.173 0.000 0.850 332 Q CB -0.526 28.138 28.738 -0.122 0.000 0.901 332 Q HN 0.357 nan 8.270 nan 0.000 0.429 333 N N -0.370 118.260 118.700 -0.118 0.000 2.120 333 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 333 N C 1.635 177.148 175.510 0.005 0.000 1.024 333 N CA 1.324 54.377 53.050 0.005 0.000 0.852 333 N CB -0.078 38.485 38.487 0.126 0.000 1.003 333 N HN 0.360 nan 8.380 nan 0.000 0.424 334 L N 0.432 121.604 121.223 -0.085 0.000 2.093 334 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 334 L C 2.519 179.364 176.870 -0.042 0.000 1.085 334 L CA 0.548 55.373 54.840 -0.025 0.000 0.755 334 L CB -0.389 41.618 42.059 -0.087 0.000 0.904 334 L HN -0.031 nan 8.230 nan 0.000 0.435 335 V N 0.418 120.255 119.914 -0.128 0.000 2.261 335 V HA -0.323 3.796 4.120 -0.001 0.000 0.246 335 V C 2.030 178.031 176.094 -0.155 0.000 1.047 335 V CA 2.331 64.498 62.300 -0.220 0.000 1.015 335 V CB -0.812 30.736 31.823 -0.458 0.000 0.642 335 V HN 0.525 nan 8.190 nan 0.000 0.446 336 N N 0.281 118.912 118.700 -0.113 0.000 2.205 336 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 336 N C 1.631 177.140 175.510 -0.003 0.000 1.015 336 N CA 1.149 54.167 53.050 -0.053 0.000 0.862 336 N CB -0.276 38.199 38.487 -0.021 0.000 0.986 336 N HN 0.549 nan 8.380 nan 0.000 0.429 337 G N -0.467 108.344 108.800 0.019 0.000 3.141 337 G HA2 0.278 4.238 3.960 -0.001 0.000 0.218 337 G HA3 0.278 4.238 3.960 -0.001 0.000 0.218 337 G C 0.383 175.294 174.900 0.019 0.000 1.170 337 G CA -0.050 45.068 45.100 0.030 0.000 0.769 337 G HN 0.291 nan 8.290 nan 0.000 0.546 338 G N -0.240 108.578 108.800 0.031 0.000 3.107 338 G HA2 0.651 4.611 3.960 -0.001 0.000 0.232 338 G HA3 0.651 4.611 3.960 -0.001 0.000 0.232 338 G C -0.750 174.222 174.900 0.119 0.000 1.339 338 G CA -0.631 44.507 45.100 0.063 0.000 1.033 338 G HN 0.356 nan 8.290 nan 0.000 0.567 339 E N -0.779 119.532 120.200 0.185 0.000 2.393 339 E HA 0.376 4.725 4.350 -0.001 0.000 0.273 339 E C -1.195 175.593 176.600 0.312 0.000 0.918 339 E CA -0.732 55.805 56.400 0.228 0.000 0.773 339 E CB 1.977 31.776 29.700 0.166 0.000 1.275 339 E HN 0.386 nan 8.360 nan 0.000 0.451 340 E N 1.262 121.605 120.200 0.239 0.000 2.414 340 E HA 0.023 4.372 4.350 -0.001 0.000 0.263 340 E C -1.136 175.553 176.600 0.149 0.000 1.000 340 E CA 0.163 56.571 56.400 0.014 0.000 0.914 340 E CB 0.862 30.547 29.700 -0.025 0.000 0.948 340 E HN 0.366 nan 8.360 nan 0.000 0.444 341 W N 2.200 123.377 121.300 -0.205 0.000 2.883 341 W HA 0.177 4.836 4.660 -0.001 0.000 0.335 341 W C -0.292 176.145 176.519 -0.136 0.000 1.083 341 W CA -0.572 56.701 57.345 -0.120 0.000 1.233 341 W CB 1.987 31.406 29.460 -0.067 0.000 1.412 341 W HN 0.393 nan 8.180 nan 0.000 0.490 342 S N 2.369 117.629 115.700 -0.733 0.000 2.575 342 S HA -0.000 4.469 4.470 -0.001 0.000 0.215 342 S C 0.345 174.611 174.600 -0.555 0.000 0.966 342 S CA 0.192 58.066 58.200 -0.543 0.000 0.911 342 S CB 0.368 63.288 63.200 -0.466 0.000 0.780 342 S HN 0.343 nan 8.310 nan 0.000 0.514 343 S N 0.498 115.727 115.700 -0.785 0.000 2.600 343 S HA 0.411 4.880 4.470 -0.001 0.000 0.300 343 S C 1.014 175.608 174.600 -0.010 0.000 1.087 343 S CA -0.687 57.295 58.200 -0.364 0.000 0.965 343 S CB 1.617 64.609 63.200 -0.345 0.000 1.089 343 S HN 0.106 nan 8.310 nan 0.000 0.496 344 V N 1.092 120.985 119.914 -0.034 0.000 3.306 344 V HA 0.303 4.423 4.120 -0.001 0.000 0.264 344 V C 0.736 176.895 176.094 0.107 0.000 1.149 344 V CA 0.504 62.839 62.300 0.058 0.000 1.143 344 V CB -0.531 31.272 31.823 -0.032 0.000 0.767 344 V HN 0.513 nan 8.190 nan 0.000 0.476 345 S N 0.974 116.698 115.700 0.041 0.000 2.608 345 S HA 0.755 5.225 4.470 -0.001 0.000 0.291 345 S C -0.376 174.283 174.600 0.098 0.000 1.146 345 S CA -0.537 57.604 58.200 -0.099 0.000 1.043 345 S CB 1.145 64.207 63.200 -0.231 0.000 1.037 345 S HN 0.530 nan 8.310 nan 0.000 0.520 346 F N 0.724 120.734 119.950 0.100 0.000 2.380 346 F HA 0.721 5.247 4.527 -0.001 0.000 0.319 346 F C -2.502 173.143 175.800 -0.259 0.000 1.113 346 F CA -3.114 54.771 58.000 -0.192 0.000 1.056 346 F CB -1.601 37.198 39.000 -0.336 0.000 1.289 346 F HN 0.239 nan 8.300 nan 0.000 0.515 347 P HA 0.165 nan 4.420 nan 0.000 0.267 347 P C 0.010 177.259 177.300 -0.084 0.000 1.200 347 P CA 0.139 63.122 63.100 -0.195 0.000 0.772 347 P CB 0.787 32.250 31.700 -0.395 0.000 0.855 348 A N 1.860 124.648 122.820 -0.054 0.000 2.119 348 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 348 A C 0.434 177.934 177.584 -0.139 0.000 1.152 348 A CA 1.032 53.021 52.037 -0.080 0.000 0.708 348 A CB -0.322 18.638 19.000 -0.067 0.000 0.805 348 A HN 0.509 nan 8.150 nan 0.000 0.460 349 D N -1.958 118.392 120.400 -0.085 0.000 2.481 349 D HA 0.348 4.987 4.640 -0.001 0.000 0.244 349 D C -0.616 175.720 176.300 0.059 0.000 1.057 349 D CA -0.448 53.509 54.000 -0.072 0.000 0.848 349 D CB 0.855 41.667 40.800 0.020 0.000 1.388 349 D HN 0.382 nan 8.370 nan 0.000 0.475 350 W N 0.000 121.395 121.300 0.158 0.000 2.388 350 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 350 W CA 0.000 57.374 57.345 0.048 0.000 1.226 350 W CB 0.000 29.421 29.460 -0.066 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535