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 1so0_1_C DATA FIRST_RESID -1 DATA SEQUENCE GHMASVTRAV FGELPSGGGT VEKFQLQSDL LRVDIISWGC TITALEVKDR DATA SEQUENCE QGRASDVVLG FAELEGYLQK QPYFGAVIGR VANRIAKGTF KVDGKEYHLA DATA SEQUENCE INKEPNSLHG GVRGFDKVLW TPRVLSNGVQ FSRISPDGEE GYPGELKVWV DATA SEQUENCE TYTLDGGELI VNYRAQASQA TPVNLTNHSY FNLAGQASPN INDHEVTIEA DATA SEQUENCE DTYLPVDETL IPTGEVAPVQ GTAFDLRKPV ELGKHLQDFH LNGFDHNFCL DATA SEQUENCE KGSKEKHFCA RVHHAASGRV LEVYTTQPGV QFYTGNFLDG TLKGKNGAVY DATA SEQUENCE PKHSGFCLET QNWPDAVNQP RFPPVLLRPG EEYDHTTWFK FSVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 175.012 174.900 0.187 0.000 0.946 -1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 0 H N 1.263 120.360 119.070 0.044 0.000 2.499 0 H HA 0.506 5.062 4.556 0.000 0.000 0.340 0 H C 0.344 175.698 175.328 0.044 0.000 1.148 0 H CA -1.121 54.950 56.048 0.039 0.000 1.215 0 H CB 2.140 31.921 29.762 0.032 0.000 1.529 0 H HN 0.469 nan 8.280 nan 0.000 0.510 1 M N 2.343 122.044 119.600 0.169 0.000 2.251 1 M HA 0.108 4.588 4.480 0.000 0.000 0.343 1 M C 0.005 176.367 176.300 0.104 0.000 1.245 1 M CA 0.090 55.451 55.300 0.103 0.000 1.061 1 M CB 0.226 32.857 32.600 0.052 0.000 1.723 1 M HN 0.718 nan 8.290 nan 0.000 0.449 2 A N 3.526 126.400 122.820 0.090 0.000 2.332 2 A HA 0.596 4.917 4.320 0.000 0.000 0.258 2 A C -0.074 177.548 177.584 0.063 0.000 1.087 2 A CA -0.228 51.858 52.037 0.081 0.000 0.802 2 A CB 0.102 19.148 19.000 0.077 0.000 1.042 2 A HN 0.890 nan 8.150 nan 0.000 0.489 3 S N -0.277 115.460 115.700 0.060 0.000 2.593 3 S HA 0.704 5.174 4.470 0.000 0.000 0.297 3 S C -0.610 174.024 174.600 0.056 0.000 1.112 3 S CA -0.657 57.574 58.200 0.051 0.000 1.043 3 S CB 1.433 64.662 63.200 0.047 0.000 1.054 3 S HN 0.801 nan 8.310 nan 0.000 0.516 4 V N 2.142 122.090 119.914 0.058 0.000 2.540 4 V HA 0.760 4.880 4.120 0.000 0.000 0.302 4 V C 0.081 176.226 176.094 0.084 0.000 1.035 4 V CA -0.474 61.874 62.300 0.080 0.000 0.873 4 V CB 1.490 33.365 31.823 0.087 0.000 0.992 4 V HN 1.191 nan 8.190 nan 0.000 0.428 5 T N 2.202 116.807 114.554 0.085 0.000 2.900 5 T HA 0.809 5.159 4.350 0.000 0.000 0.295 5 T C -0.679 174.027 174.700 0.010 0.000 1.044 5 T CA -0.988 61.141 62.100 0.048 0.000 0.995 5 T CB 2.365 71.244 68.868 0.019 0.000 1.072 5 T HN 0.882 nan 8.240 nan 0.000 0.473 6 R N 0.958 121.420 120.500 -0.064 0.000 2.888 6 R HA 0.936 5.276 4.340 0.000 0.000 0.266 6 R C -1.352 174.816 176.300 -0.219 0.000 1.020 6 R CA -1.205 54.718 56.100 -0.293 0.000 0.963 6 R CB 1.800 31.828 30.300 -0.453 0.000 1.197 6 R HN 1.095 nan 8.270 nan 0.000 0.481 7 A N 0.939 123.588 122.820 -0.286 0.000 2.583 7 A HA 0.397 4.717 4.320 0.000 0.000 0.292 7 A C -1.179 176.342 177.584 -0.104 0.000 1.045 7 A CA -0.788 51.168 52.037 -0.135 0.000 0.672 7 A CB 1.203 20.164 19.000 -0.064 0.000 1.283 7 A HN 0.426 nan 8.150 nan 0.000 0.419 8 V N 1.087 120.985 119.914 -0.028 0.000 2.740 8 V HA 0.233 4.353 4.120 0.000 0.000 0.303 8 V C 0.903 177.067 176.094 0.116 0.000 1.054 8 V CA 0.949 63.265 62.300 0.026 0.000 1.106 8 V CB 0.747 32.578 31.823 0.013 0.000 0.957 8 V HN 1.058 nan 8.190 nan 0.000 0.486 9 F N 1.809 121.735 119.950 -0.039 0.000 2.637 9 F HA 0.640 5.167 4.527 0.000 0.000 0.284 9 F C 0.897 176.689 175.800 -0.014 0.000 1.105 9 F CA 0.554 58.542 58.000 -0.021 0.000 1.356 9 F CB 0.630 39.626 39.000 -0.007 0.000 1.096 9 F HN 0.684 nan 8.300 nan 0.000 0.616 10 G N 0.343 109.095 108.800 -0.081 0.000 2.328 10 G HA2 0.394 4.355 3.960 0.000 0.000 0.295 10 G HA3 0.394 4.355 3.960 0.000 0.000 0.295 10 G C -1.990 172.863 174.900 -0.078 0.000 1.413 10 G CA -0.795 44.191 45.100 -0.190 0.000 0.817 10 G HN 0.008 nan 8.290 nan 0.000 0.546 11 E N -0.418 119.719 120.200 -0.105 0.000 2.222 11 E HA 0.656 5.006 4.350 0.000 0.000 0.267 11 E C -0.137 176.402 176.600 -0.102 0.000 0.884 11 E CA -0.642 55.716 56.400 -0.069 0.000 0.764 11 E CB 1.577 31.244 29.700 -0.054 0.000 1.169 11 E HN 0.484 nan 8.360 nan 0.000 0.413 12 L N 5.555 126.725 121.223 -0.089 0.000 2.439 12 L HA 0.371 4.712 4.340 0.000 0.000 0.269 12 L C -1.791 175.026 176.870 -0.087 0.000 1.179 12 L CA -1.815 52.947 54.840 -0.130 0.000 0.828 12 L CB 0.327 42.321 42.059 -0.107 0.000 1.106 12 L HN 0.493 nan 8.230 nan 0.000 0.467 13 P HA 0.072 nan 4.420 nan 0.000 0.274 13 P C 0.004 177.282 177.300 -0.036 0.000 1.237 13 P CA -0.217 62.843 63.100 -0.066 0.000 0.793 13 P CB 0.969 32.625 31.700 -0.074 0.000 0.977 14 S N 0.358 116.043 115.700 -0.024 0.000 3.698 14 S HA -0.123 4.347 4.470 0.000 0.000 0.338 14 S C 1.043 175.643 174.600 0.001 0.000 1.089 14 S CA 1.128 59.324 58.200 -0.008 0.000 0.991 14 S CB -2.150 61.050 63.200 -0.000 0.000 0.909 14 S HN 1.178 nan 8.310 nan 0.000 0.485 15 G N -0.359 108.439 108.800 -0.003 0.000 2.283 15 G HA2 -0.259 3.701 3.960 0.000 0.000 0.280 15 G HA3 -0.259 3.701 3.960 0.000 0.000 0.280 15 G C 1.069 175.980 174.900 0.019 0.000 1.029 15 G CA 0.784 45.887 45.100 0.006 0.000 0.840 15 G HN 1.457 nan 8.290 nan 0.000 0.505 16 G N -0.564 108.246 108.800 0.016 0.000 2.462 16 G HA2 0.448 4.408 3.960 0.000 0.000 0.220 16 G HA3 0.448 4.408 3.960 0.000 0.000 0.220 16 G C 1.360 176.298 174.900 0.065 0.000 1.121 16 G CA 1.650 46.776 45.100 0.043 0.000 0.758 16 G HN 2.226 nan 8.290 nan 0.000 0.559 17 G N -2.486 106.340 108.800 0.044 0.000 2.371 17 G HA2 0.247 4.207 3.960 0.000 0.000 0.663 17 G HA3 0.247 4.207 3.960 0.000 0.000 0.663 17 G C -0.621 174.315 174.900 0.060 0.000 1.311 17 G CA -0.346 44.793 45.100 0.064 0.000 0.985 17 G HN 0.531 nan 8.290 nan 0.000 0.566 18 T N 0.319 114.921 114.554 0.079 0.000 2.806 18 T HA 0.558 4.908 4.350 0.000 0.000 0.290 18 T C 0.435 175.218 174.700 0.139 0.000 0.966 18 T CA -0.345 61.804 62.100 0.082 0.000 1.060 18 T CB 1.649 70.560 68.868 0.071 0.000 0.927 18 T HN 0.849 nan 8.240 nan 0.000 0.485 19 V N 3.821 123.820 119.914 0.142 0.000 2.481 19 V HA 0.374 4.495 4.120 0.000 0.000 0.286 19 V C 0.360 176.587 176.094 0.222 0.000 1.042 19 V CA -0.637 61.800 62.300 0.229 0.000 0.928 19 V CB 1.481 33.456 31.823 0.253 0.000 0.986 19 V HN 0.849 nan 8.190 nan 0.000 0.462 20 E N 2.628 122.971 120.200 0.238 0.000 2.264 20 E HA 0.575 4.925 4.350 0.000 0.000 0.260 20 E C -0.846 175.756 176.600 0.002 0.000 0.961 20 E CA -0.988 55.449 56.400 0.063 0.000 0.834 20 E CB 2.425 32.080 29.700 -0.076 0.000 1.230 20 E HN 0.511 nan 8.360 nan 0.000 0.412 21 K N 1.672 121.898 120.400 -0.289 0.000 2.397 21 K HA 0.391 4.711 4.320 0.000 0.000 0.253 21 K C -1.733 174.563 176.600 -0.505 0.000 0.932 21 K CA -0.482 55.648 56.287 -0.262 0.000 0.795 21 K CB 0.739 33.116 32.500 -0.205 0.000 1.159 21 K HN 0.277 nan 8.250 nan 0.000 0.424 22 F N 2.717 122.666 119.950 -0.003 0.000 2.449 22 F HA 0.271 4.799 4.527 0.001 0.000 0.342 22 F C 0.093 175.872 175.800 -0.034 0.000 1.127 22 F CA -0.639 57.361 58.000 -0.000 0.000 0.975 22 F CB 1.980 40.990 39.000 0.017 0.000 1.146 22 F HN 0.420 nan 8.300 nan 0.000 0.444 23 Q N 4.853 124.711 119.800 0.097 0.000 2.325 23 Q HA 0.534 4.874 4.340 0.000 0.000 0.262 23 Q C -1.692 174.346 176.000 0.064 0.000 0.968 23 Q CA -0.550 55.281 55.803 0.047 0.000 0.877 23 Q CB 1.137 29.881 28.738 0.010 0.000 1.253 23 Q HN 0.728 nan 8.270 nan 0.000 0.448 24 L N 4.150 125.402 121.223 0.048 0.000 2.265 24 L HA 0.458 4.798 4.340 0.000 0.000 0.289 24 L C -0.429 176.467 176.870 0.044 0.000 1.033 24 L CA -0.367 54.505 54.840 0.053 0.000 0.814 24 L CB 1.406 43.497 42.059 0.054 0.000 1.203 24 L HN 0.728 nan 8.230 nan 0.000 0.423 25 Q N 2.409 122.239 119.800 0.049 0.000 2.323 25 Q HA 0.481 4.821 4.340 0.000 0.000 0.271 25 Q C -0.907 175.128 176.000 0.060 0.000 1.048 25 Q CA -0.379 55.451 55.803 0.045 0.000 0.792 25 Q CB 2.786 31.545 28.738 0.035 0.000 1.280 25 Q HN 0.782 nan 8.270 nan 0.000 0.441 26 S N 1.096 116.832 115.700 0.059 0.000 2.759 26 S HA 0.326 4.797 4.470 0.000 0.000 0.310 26 S C 0.473 175.098 174.600 0.041 0.000 1.123 26 S CA -0.265 57.979 58.200 0.073 0.000 0.959 26 S CB 1.074 64.322 63.200 0.081 0.000 1.172 26 S HN 0.765 nan 8.310 nan 0.000 0.539 27 D N 0.212 120.619 120.400 0.011 0.000 2.348 27 D HA -0.032 4.608 4.640 0.000 0.000 0.216 27 D C 1.457 177.731 176.300 -0.044 0.000 0.970 27 D CA 0.723 54.693 54.000 -0.050 0.000 0.889 27 D CB -0.329 40.335 40.800 -0.227 0.000 0.912 27 D HN 0.492 nan 8.370 nan 0.000 0.524 28 L N -1.184 120.028 121.223 -0.018 0.000 2.500 28 L HA 0.288 4.628 4.340 0.000 0.000 0.219 28 L C 0.566 177.440 176.870 0.007 0.000 1.057 28 L CA 0.223 55.064 54.840 0.001 0.000 0.854 28 L CB 0.299 42.373 42.059 0.026 0.000 1.078 28 L HN -0.086 nan 8.230 nan 0.000 0.480 29 L N -1.500 119.731 121.223 0.013 0.000 2.409 29 L HA 0.567 4.907 4.340 0.000 0.000 0.255 29 L C -0.721 176.147 176.870 -0.004 0.000 1.027 29 L CA -0.714 54.118 54.840 -0.013 0.000 0.834 29 L CB 2.285 44.328 42.059 -0.026 0.000 1.426 29 L HN -0.166 nan 8.230 nan 0.000 0.411 30 R N 0.656 121.139 120.500 -0.028 0.000 2.574 30 R HA 0.828 5.169 4.340 0.000 0.000 0.288 30 R C -2.081 174.199 176.300 -0.035 0.000 1.004 30 R CA -0.472 55.618 56.100 -0.017 0.000 0.895 30 R CB 2.362 32.654 30.300 -0.013 0.000 1.191 30 R HN 0.492 nan 8.270 nan 0.000 0.444 31 V N 3.465 123.367 119.914 -0.021 0.000 2.638 31 V HA 0.373 4.493 4.120 0.000 0.000 0.306 31 V C -1.067 174.998 176.094 -0.048 0.000 1.052 31 V CA -0.940 61.336 62.300 -0.041 0.000 0.885 31 V CB 2.225 34.036 31.823 -0.020 0.000 0.999 31 V HN 0.744 nan 8.190 nan 0.000 0.424 32 D N 4.060 124.412 120.400 -0.081 0.000 2.256 32 D HA 0.771 5.411 4.640 0.000 0.000 0.246 32 D C -0.737 175.469 176.300 -0.157 0.000 1.042 32 D CA -0.025 53.916 54.000 -0.097 0.000 0.841 32 D CB 2.440 43.169 40.800 -0.117 0.000 1.223 32 D HN 0.374 nan 8.370 nan 0.000 0.470 33 I N 2.188 122.686 120.570 -0.121 0.000 2.644 33 I HA 0.345 4.515 4.170 0.000 0.000 0.291 33 I C -0.155 175.968 176.117 0.009 0.000 1.180 33 I CA -0.919 60.278 61.300 -0.172 0.000 1.040 33 I CB 2.088 39.904 38.000 -0.305 0.000 1.255 33 I HN 0.241 nan 8.210 nan 0.000 0.422 34 I N 1.309 121.791 120.570 -0.147 0.000 2.707 34 I HA 0.479 4.649 4.170 0.000 0.000 0.309 34 I C 1.137 177.225 176.117 -0.048 0.000 1.001 34 I CA -0.445 60.847 61.300 -0.013 0.000 1.129 34 I CB 2.127 40.023 38.000 -0.173 0.000 1.308 34 I HN 0.715 nan 8.210 nan 0.000 0.466 35 S N 2.833 118.692 115.700 0.265 0.000 2.507 35 S HA -0.096 4.374 4.470 0.000 0.000 0.235 35 S C 0.570 175.288 174.600 0.198 0.000 0.988 35 S CA -0.056 58.313 58.200 0.281 0.000 0.944 35 S CB -0.226 63.319 63.200 0.574 0.000 0.762 35 S HN 0.810 nan 8.310 nan 0.000 0.526 36 W N 2.876 124.179 121.300 0.005 0.000 2.481 36 W HA 0.413 5.074 4.660 0.001 0.000 0.320 36 W C 0.819 177.302 176.519 -0.060 0.000 1.209 36 W CA 0.143 57.516 57.345 0.046 0.000 1.400 36 W CB -0.119 29.379 29.460 0.063 0.000 1.361 36 W HN 0.509 nan 8.180 nan 0.000 0.456 37 G N 4.467 113.019 108.800 -0.413 0.000 2.168 37 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 37 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 37 G C 0.497 175.028 174.900 -0.614 0.000 0.997 37 G CA -0.107 44.713 45.100 -0.466 0.000 0.708 37 G HN 1.040 nan 8.290 nan 0.000 0.520 38 C N -0.297 118.471 119.300 -0.887 0.000 4.114 38 C HA -0.160 4.300 4.460 0.000 0.000 0.300 38 C C 1.342 176.014 174.990 -0.530 0.000 1.423 38 C CA 0.787 59.171 59.018 -1.056 0.000 2.034 38 C CB -2.921 24.181 27.740 -1.062 0.000 1.299 38 C HN 0.975 nan 8.230 nan 0.000 0.727 39 T N 1.541 115.852 114.554 -0.405 0.000 2.814 39 T HA 0.400 4.751 4.350 0.000 0.000 0.297 39 T C 0.560 175.073 174.700 -0.311 0.000 0.956 39 T CA 0.097 62.026 62.100 -0.284 0.000 1.123 39 T CB 0.710 69.400 68.868 -0.296 0.000 0.902 39 T HN 0.397 nan 8.240 nan 0.000 0.528 40 I N 3.588 124.021 120.570 -0.230 0.000 2.379 40 I HA 0.084 4.254 4.170 0.000 0.000 0.290 40 I C 1.350 177.380 176.117 -0.145 0.000 1.063 40 I CA -0.120 61.043 61.300 -0.229 0.000 1.351 40 I CB 0.977 38.862 38.000 -0.191 0.000 1.410 40 I HN 0.694 nan 8.210 nan 0.000 0.505 41 T N 4.943 119.397 114.554 -0.167 0.000 3.031 41 T HA 0.255 4.605 4.350 0.000 0.000 0.254 41 T C 0.475 175.150 174.700 -0.042 0.000 1.060 41 T CA 0.342 62.391 62.100 -0.086 0.000 1.135 41 T CB 0.344 69.068 68.868 -0.240 0.000 0.896 41 T HN 0.746 nan 8.240 nan 0.000 0.472 42 A N 0.459 123.232 122.820 -0.078 0.000 2.574 42 A HA 0.757 5.077 4.320 0.000 0.000 0.297 42 A C -1.901 175.643 177.584 -0.067 0.000 1.062 42 A CA -0.556 51.447 52.037 -0.056 0.000 0.686 42 A CB 1.137 20.112 19.000 -0.042 0.000 1.285 42 A HN 0.295 nan 8.150 nan 0.000 0.403 43 L N 2.055 123.241 121.223 -0.061 0.000 2.563 43 L HA 0.344 4.685 4.340 0.000 0.000 0.259 43 L C -0.799 176.003 176.870 -0.113 0.000 1.034 43 L CA -0.059 54.728 54.840 -0.087 0.000 0.899 43 L CB 1.232 43.251 42.059 -0.067 0.000 1.159 43 L HN 0.889 nan 8.230 nan 0.000 0.456 44 E N 3.245 123.384 120.200 -0.102 0.000 2.229 44 E HA 0.488 4.838 4.350 0.000 0.000 0.283 44 E C -0.993 175.524 176.600 -0.138 0.000 1.030 44 E CA -0.435 55.911 56.400 -0.090 0.000 0.836 44 E CB 2.392 32.064 29.700 -0.047 0.000 1.068 44 E HN 0.203 nan 8.360 nan 0.000 0.401 45 V N 2.676 122.511 119.914 -0.131 0.000 2.876 45 V HA 0.312 4.433 4.120 0.000 0.000 0.312 45 V C -0.273 175.806 176.094 -0.025 0.000 1.085 45 V CA -1.206 61.017 62.300 -0.128 0.000 0.945 45 V CB 2.079 33.766 31.823 -0.227 0.000 1.017 45 V HN 0.564 nan 8.190 nan 0.000 0.428 46 K N 1.756 122.159 120.400 0.006 0.000 2.098 46 K HA 0.532 4.852 4.320 0.000 0.000 0.261 46 K C -0.706 175.930 176.600 0.060 0.000 0.987 46 K CA -0.685 55.621 56.287 0.031 0.000 0.916 46 K CB 0.891 33.406 32.500 0.026 0.000 1.039 46 K HN 0.900 nan 8.250 nan 0.000 0.455 47 D N 0.233 120.668 120.400 0.059 0.000 2.567 47 D HA 0.175 4.815 4.640 0.000 0.000 0.275 47 D C 0.698 177.030 176.300 0.053 0.000 1.195 47 D CA -0.617 53.426 54.000 0.071 0.000 1.087 47 D CB 0.396 41.238 40.800 0.070 0.000 1.165 47 D HN 0.303 nan 8.370 nan 0.000 0.609 48 R N -0.994 119.534 120.500 0.047 0.000 2.096 48 R HA -0.101 4.239 4.340 0.000 0.000 0.235 48 R C 2.051 178.367 176.300 0.026 0.000 1.127 48 R CA 1.338 57.458 56.100 0.034 0.000 0.968 48 R CB -0.310 30.006 30.300 0.026 0.000 0.861 48 R HN 0.513 nan 8.270 nan 0.000 0.440 49 Q N -0.550 119.265 119.800 0.026 0.000 2.436 49 Q HA 0.015 4.355 4.340 0.000 0.000 0.209 49 Q C 0.747 176.760 176.000 0.020 0.000 0.965 49 Q CA 0.743 56.558 55.803 0.021 0.000 0.910 49 Q CB 0.553 29.304 28.738 0.021 0.000 0.980 49 Q HN 0.618 nan 8.270 nan 0.000 0.491 50 G N 1.386 110.201 108.800 0.024 0.000 2.131 50 G HA2 -0.255 3.706 3.960 0.000 0.000 0.223 50 G HA3 -0.255 3.706 3.960 0.000 0.000 0.223 50 G C -0.234 174.678 174.900 0.020 0.000 0.990 50 G CA -0.365 44.747 45.100 0.020 0.000 0.671 50 G HN 0.169 nan 8.290 nan 0.000 0.521 51 R N 0.326 120.842 120.500 0.026 0.000 2.308 51 R HA 0.602 4.942 4.340 0.000 0.000 0.305 51 R C 0.468 176.784 176.300 0.027 0.000 1.053 51 R CA 0.338 56.453 56.100 0.026 0.000 0.957 51 R CB 1.275 31.593 30.300 0.030 0.000 1.022 51 R HN 0.481 nan 8.270 nan 0.000 0.461 52 A N 2.281 125.112 122.820 0.019 0.000 2.289 52 A HA 0.465 4.785 4.320 0.000 0.000 0.298 52 A C -0.430 177.162 177.584 0.015 0.000 1.208 52 A CA -0.339 51.705 52.037 0.011 0.000 0.845 52 A CB 0.894 19.894 19.000 0.000 0.000 1.125 52 A HN 0.632 nan 8.150 nan 0.000 0.517 53 S N 1.021 116.729 115.700 0.014 0.000 2.536 53 S HA 0.395 4.866 4.470 0.000 0.000 0.287 53 S C -1.100 173.501 174.600 0.003 0.000 1.101 53 S CA -0.638 57.575 58.200 0.021 0.000 0.950 53 S CB 1.570 64.797 63.200 0.046 0.000 1.056 53 S HN 0.804 nan 8.310 nan 0.000 0.481 54 D N 2.009 122.414 120.400 0.007 0.000 2.325 54 D HA 0.172 4.812 4.640 0.000 0.000 0.251 54 D C 0.755 177.068 176.300 0.022 0.000 1.196 54 D CA -0.446 53.553 54.000 -0.003 0.000 0.866 54 D CB 0.953 41.754 40.800 0.000 0.000 1.101 54 D HN 0.330 nan 8.370 nan 0.000 0.476 55 V N 2.422 122.351 119.914 0.026 0.000 3.249 55 V HA 0.346 4.466 4.120 0.000 0.000 0.338 55 V C 0.179 176.341 176.094 0.113 0.000 1.363 55 V CA -0.413 61.947 62.300 0.100 0.000 1.205 55 V CB 0.012 31.927 31.823 0.152 0.000 1.164 55 V HN 0.259 nan 8.190 nan 0.000 0.458 56 V N 1.713 121.639 119.914 0.020 0.000 2.709 56 V HA 0.478 4.598 4.120 0.000 0.000 0.308 56 V C -0.136 175.898 176.094 -0.099 0.000 1.062 56 V CA -0.763 61.495 62.300 -0.070 0.000 0.901 56 V CB 2.439 34.195 31.823 -0.112 0.000 1.003 56 V HN 0.427 nan 8.190 nan 0.000 0.425 57 L N 5.036 126.161 121.223 -0.163 0.000 2.380 57 L HA 0.750 5.090 4.340 0.000 0.000 0.273 57 L C 0.821 177.421 176.870 -0.451 0.000 1.138 57 L CA 0.464 55.045 54.840 -0.430 0.000 0.832 57 L CB 0.597 42.254 42.059 -0.670 0.000 1.124 57 L HN 0.839 nan 8.230 nan 0.000 0.454 58 G N 2.078 110.457 108.800 -0.702 0.000 2.494 58 G HA2 0.578 4.538 3.960 0.000 0.000 0.308 58 G HA3 0.578 4.538 3.960 0.000 0.000 0.308 58 G C -1.861 172.388 174.900 -1.086 0.000 1.263 58 G CA -0.566 44.088 45.100 -0.743 0.000 0.840 58 G HN 0.311 nan 8.290 nan 0.000 0.479 59 F N -0.368 119.445 119.950 -0.229 0.000 2.576 59 F HA 0.641 5.168 4.527 -0.000 0.000 0.313 59 F C 1.123 176.992 175.800 0.116 0.000 1.078 59 F CA -0.279 57.595 58.000 -0.211 0.000 0.921 59 F CB 2.535 41.211 39.000 -0.540 0.000 1.232 59 F HN 0.655 nan 8.300 nan 0.000 0.459 60 A N 0.957 123.945 122.820 0.281 0.000 2.067 60 A HA 0.141 4.461 4.320 0.000 0.000 0.217 60 A C 0.208 178.015 177.584 0.372 0.000 1.156 60 A CA 0.837 53.036 52.037 0.271 0.000 0.683 60 A CB -0.462 18.621 19.000 0.138 0.000 0.808 60 A HN 0.812 nan 8.150 nan 0.000 0.455 61 E N -2.129 118.257 120.200 0.310 0.000 2.416 61 E HA 0.450 4.800 4.350 0.000 0.000 0.273 61 E C 0.124 176.834 176.600 0.182 0.000 0.935 61 E CA -0.950 55.485 56.400 0.058 0.000 0.784 61 E CB 0.921 30.532 29.700 -0.147 0.000 1.301 61 E HN -0.056 nan 8.360 nan 0.000 0.454 62 L N 1.323 122.393 121.223 -0.256 0.000 1.997 62 L HA -0.235 4.105 4.340 0.000 0.000 0.216 62 L C 1.754 178.628 176.870 0.006 0.000 1.074 62 L CA 2.195 57.056 54.840 0.036 0.000 0.763 62 L CB -0.572 41.327 42.059 -0.266 0.000 0.890 62 L HN 0.639 nan 8.230 nan 0.000 0.434 63 E N -0.303 119.813 120.200 -0.141 0.000 2.187 63 E HA -0.182 4.168 4.350 0.000 0.000 0.199 63 E C 2.106 178.548 176.600 -0.262 0.000 1.004 63 E CA 1.254 57.544 56.400 -0.182 0.000 0.813 63 E CB -0.853 28.741 29.700 -0.177 0.000 0.736 63 E HN 0.659 nan 8.360 nan 0.000 0.468 64 G N -0.871 107.737 108.800 -0.320 0.000 2.422 64 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 64 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 64 G C 1.074 175.316 174.900 -1.095 0.000 1.140 64 G CA 0.473 45.052 45.100 -0.869 0.000 0.775 64 G HN 0.289 nan 8.290 nan 0.000 0.545 65 Y N 0.322 120.480 120.300 -0.236 0.000 2.457 65 Y HA 0.191 4.741 4.550 -0.000 0.000 0.292 65 Y C 2.435 178.327 175.900 -0.013 0.000 1.125 65 Y CA 0.419 58.540 58.100 0.036 0.000 1.254 65 Y CB 0.116 38.749 38.460 0.287 0.000 1.012 65 Y HN 0.082 nan 8.280 nan 0.000 0.555 66 L N 0.257 121.462 121.223 -0.031 0.000 2.558 66 L HA 0.022 4.362 4.340 0.000 0.000 0.225 66 L C 1.210 178.041 176.870 -0.065 0.000 1.128 66 L CA -0.056 54.759 54.840 -0.042 0.000 0.868 66 L CB -0.577 41.393 42.059 -0.149 0.000 1.006 66 L HN 0.237 nan 8.230 nan 0.000 0.454 67 Q N 1.115 120.820 119.800 -0.158 0.000 2.272 67 Q HA 0.165 4.505 4.340 0.000 0.000 0.192 67 Q C -0.312 175.637 176.000 -0.085 0.000 1.059 67 Q CA -0.666 55.049 55.803 -0.146 0.000 1.084 67 Q CB 0.603 29.201 28.738 -0.234 0.000 1.139 67 Q HN -0.077 nan 8.270 nan 0.000 0.593 68 K N 1.309 121.673 120.400 -0.059 0.000 2.315 68 K HA 0.034 4.354 4.320 0.000 0.000 0.291 68 K C -1.270 175.338 176.600 0.012 0.000 1.074 68 K CA 0.175 56.450 56.287 -0.021 0.000 0.936 68 K CB 0.309 32.804 32.500 -0.007 0.000 1.049 68 K HN 0.523 nan 8.250 nan 0.000 0.471 69 Q N 2.842 122.664 119.800 0.037 0.000 2.340 69 Q HA 0.379 4.719 4.340 0.000 0.000 0.276 69 Q C -2.710 173.334 176.000 0.072 0.000 1.048 69 Q CA -2.085 53.826 55.803 0.180 0.000 0.832 69 Q CB 1.174 30.117 28.738 0.341 0.000 1.373 69 Q HN 0.132 nan 8.270 nan 0.000 0.409 70 P HA 0.040 nan 4.420 nan 0.000 0.235 70 P C -1.024 176.250 177.300 -0.043 0.000 1.720 70 P CA 0.136 63.243 63.100 0.012 0.000 1.003 70 P CB -0.706 31.079 31.700 0.141 0.000 1.968 71 Y N -2.607 117.683 120.300 -0.018 0.000 3.929 71 Y HA -0.246 4.304 4.550 0.000 0.000 0.225 71 Y C 0.462 176.374 175.900 0.022 0.000 1.200 71 Y CA -0.312 57.718 58.100 -0.117 0.000 1.791 71 Y CB -3.234 34.847 38.460 -0.631 0.000 1.561 71 Y HN 0.109 nan 8.280 nan 0.000 0.657 72 F N 1.101 121.221 119.950 0.284 0.000 2.604 72 F HA 0.204 4.731 4.527 0.000 0.000 0.393 72 F C 1.732 177.723 175.800 0.317 0.000 1.043 72 F CA 1.337 59.518 58.000 0.302 0.000 1.227 72 F CB 0.314 39.345 39.000 0.052 0.000 1.016 72 F HN 0.331 nan 8.300 nan 0.000 0.556 73 G N 2.837 111.872 108.800 0.391 0.000 2.420 73 G HA2 -0.128 3.832 3.960 0.000 0.000 0.305 73 G HA3 -0.128 3.832 3.960 0.000 0.000 0.305 73 G C 0.265 175.230 174.900 0.109 0.000 0.971 73 G CA 0.304 45.503 45.100 0.164 0.000 0.843 73 G HN 1.028 nan 8.290 nan 0.000 0.512 74 A N -1.440 121.476 122.820 0.159 0.000 2.269 74 A HA 0.825 5.145 4.320 0.000 0.000 0.327 74 A C 0.367 177.996 177.584 0.074 0.000 1.112 74 A CA -0.318 51.762 52.037 0.072 0.000 0.865 74 A CB 1.499 20.555 19.000 0.094 0.000 1.227 74 A HN 0.862 nan 8.150 nan 0.000 0.498 75 V N 0.866 120.782 119.914 0.003 0.000 2.530 75 V HA 0.235 4.355 4.120 0.000 0.000 0.282 75 V C -0.297 175.853 176.094 0.093 0.000 1.048 75 V CA 0.333 62.669 62.300 0.060 0.000 0.997 75 V CB 0.815 32.597 31.823 -0.069 0.000 0.987 75 V HN 0.592 nan 8.190 nan 0.000 0.477 76 I N 4.165 124.756 120.570 0.034 0.000 2.404 76 I HA 0.821 4.991 4.170 0.000 0.000 0.293 76 I C 0.531 176.517 176.117 -0.218 0.000 0.992 76 I CA 0.502 61.748 61.300 -0.089 0.000 1.149 76 I CB 1.794 39.632 38.000 -0.269 0.000 1.315 76 I HN 0.808 nan 8.210 nan 0.000 0.446 77 G N 4.240 112.770 108.800 -0.450 0.000 2.349 77 G HA2 0.177 4.137 3.960 0.000 0.000 0.294 77 G HA3 0.177 4.137 3.960 0.000 0.000 0.294 77 G C -0.104 174.014 174.900 -1.305 0.000 1.380 77 G CA -0.772 43.656 45.100 -1.119 0.000 0.811 77 G HN 0.494 nan 8.290 nan 0.000 0.519 78 R N -1.411 118.241 120.500 -1.413 0.000 2.120 78 R HA 0.080 4.420 4.340 0.000 0.000 0.234 78 R C 0.221 176.000 176.300 -0.868 0.000 1.123 78 R CA 1.365 56.646 56.100 -1.364 0.000 0.975 78 R CB -0.192 29.398 30.300 -1.183 0.000 0.866 78 R HN 0.230 nan 8.270 nan 0.000 0.446 79 V N 1.310 120.841 119.914 -0.639 0.000 2.380 79 V HA 0.387 4.507 4.120 0.000 0.000 0.286 79 V C -0.267 175.711 176.094 -0.193 0.000 1.015 79 V CA -0.795 61.289 62.300 -0.360 0.000 0.834 79 V CB 1.148 32.817 31.823 -0.258 0.000 1.009 79 V HN 0.333 nan 8.190 nan 0.000 0.428 80 A N 4.658 127.383 122.820 -0.158 0.000 2.448 80 A HA 0.495 4.815 4.320 0.000 0.000 0.239 80 A C 0.847 178.475 177.584 0.074 0.000 1.080 80 A CA 0.733 52.769 52.037 -0.002 0.000 0.779 80 A CB 0.006 18.970 19.000 -0.060 0.000 1.026 80 A HN 1.089 nan 8.150 nan 0.000 0.499 81 N N -1.102 117.737 118.700 0.233 0.000 3.558 81 N HA -0.168 4.572 4.740 0.000 0.000 0.226 81 N C -0.404 174.988 175.510 -0.196 0.000 0.886 81 N CA 1.226 54.213 53.050 -0.104 0.000 0.948 81 N CB -0.423 38.064 38.487 -0.001 0.000 0.896 81 N HN 0.828 nan 8.380 nan 0.000 0.604 82 R N 0.677 121.093 120.500 -0.141 0.000 2.457 82 R HA 0.654 4.994 4.340 0.000 0.000 0.284 82 R C -0.306 175.973 176.300 -0.034 0.000 1.024 82 R CA -0.352 55.688 56.100 -0.099 0.000 1.025 82 R CB 0.766 31.012 30.300 -0.090 0.000 1.063 82 R HN 0.400 nan 8.270 nan 0.000 0.493 83 I N 1.991 122.549 120.570 -0.019 0.000 2.439 83 I HA 0.227 4.397 4.170 0.000 0.000 0.283 83 I C 0.031 176.163 176.117 0.026 0.000 1.023 83 I CA -0.803 60.503 61.300 0.011 0.000 1.100 83 I CB 1.888 39.903 38.000 0.024 0.000 1.238 83 I HN 0.727 nan 8.210 nan 0.000 0.445 84 A N 5.864 128.698 122.820 0.024 0.000 2.580 84 A HA 0.032 4.352 4.320 0.000 0.000 0.244 84 A C 1.032 178.638 177.584 0.038 0.000 1.045 84 A CA 0.513 52.564 52.037 0.022 0.000 0.761 84 A CB -0.295 18.713 19.000 0.013 0.000 0.962 84 A HN 0.920 nan 8.150 nan 0.000 0.512 85 K N 1.211 121.630 120.400 0.032 0.000 3.130 85 K HA -0.228 4.093 4.320 0.000 0.000 0.282 85 K C 0.926 177.565 176.600 0.064 0.000 1.145 85 K CA 1.004 57.317 56.287 0.043 0.000 0.831 85 K CB -2.099 30.427 32.500 0.043 0.000 1.226 85 K HN 2.337 nan 8.250 nan 0.000 0.478 86 G N 0.606 109.444 108.800 0.064 0.000 2.361 86 G HA2 -0.365 3.595 3.960 0.000 0.000 0.294 86 G HA3 -0.365 3.595 3.960 0.000 0.000 0.294 86 G C -0.021 174.935 174.900 0.093 0.000 1.004 86 G CA 1.176 46.324 45.100 0.081 0.000 0.870 86 G HN 0.594 nan 8.290 nan 0.000 0.510 87 T N -1.023 113.586 114.554 0.092 0.000 2.933 87 T HA 0.793 5.143 4.350 0.000 0.000 0.305 87 T C -0.647 174.113 174.700 0.101 0.000 1.092 87 T CA -0.075 62.005 62.100 -0.034 0.000 1.008 87 T CB 1.500 70.279 68.868 -0.148 0.000 1.102 87 T HN 1.484 nan 8.240 nan 0.000 0.469 88 F N 0.432 120.311 119.950 -0.119 0.000 2.713 88 F HA 0.821 5.348 4.527 0.000 0.000 0.311 88 F C -1.478 174.322 175.800 -0.001 0.000 1.141 88 F CA -1.307 56.664 58.000 -0.048 0.000 0.939 88 F CB 1.304 40.291 39.000 -0.022 0.000 1.325 88 F HN 0.502 nan 8.300 nan 0.000 0.453 89 K N 1.490 121.974 120.400 0.140 0.000 2.259 89 K HA 0.808 5.129 4.320 0.000 0.000 0.252 89 K C -1.784 174.970 176.600 0.256 0.000 0.936 89 K CA -1.137 55.201 56.287 0.085 0.000 0.810 89 K CB 2.724 35.236 32.500 0.019 0.000 1.143 89 K HN 0.570 nan 8.250 nan 0.000 0.427 90 V N 2.920 123.020 119.914 0.310 0.000 2.567 90 V HA 0.130 4.250 4.120 0.000 0.000 0.298 90 V C -1.240 174.994 176.094 0.234 0.000 1.047 90 V CA -0.855 61.616 62.300 0.284 0.000 0.880 90 V CB 1.581 33.579 31.823 0.292 0.000 1.009 90 V HN 0.878 nan 8.190 nan 0.000 0.429 91 D N 4.457 124.937 120.400 0.133 0.000 3.133 91 D HA -0.138 4.502 4.640 0.000 0.000 0.239 91 D C 1.328 177.666 176.300 0.063 0.000 1.136 91 D CA 1.910 55.962 54.000 0.086 0.000 0.898 91 D CB -0.862 39.990 40.800 0.087 0.000 0.959 91 D HN 1.427 nan 8.370 nan 0.000 0.415 92 G N 0.829 109.652 108.800 0.039 0.000 2.284 92 G HA2 -0.405 3.555 3.960 0.000 0.000 0.268 92 G HA3 -0.405 3.555 3.960 0.000 0.000 0.268 92 G C 0.475 175.354 174.900 -0.035 0.000 0.980 92 G CA 1.359 46.462 45.100 0.006 0.000 0.631 92 G HN 0.741 nan 8.290 nan 0.000 0.548 93 K N 0.743 121.110 120.400 -0.055 0.000 2.221 93 K HA 0.575 4.895 4.320 0.000 0.000 0.258 93 K C -0.227 176.147 176.600 -0.376 0.000 0.944 93 K CA -0.744 55.409 56.287 -0.224 0.000 0.823 93 K CB 1.217 33.549 32.500 -0.280 0.000 1.113 93 K HN 0.189 nan 8.250 nan 0.000 0.431 94 E N 3.023 122.948 120.200 -0.458 0.000 2.313 94 E HA 0.142 4.492 4.350 0.000 0.000 0.276 94 E C -1.393 174.715 176.600 -0.821 0.000 1.031 94 E CA -0.405 55.694 56.400 -0.502 0.000 0.857 94 E CB 0.561 30.066 29.700 -0.324 0.000 1.040 94 E HN 0.438 nan 8.360 nan 0.000 0.408 95 Y N 1.722 121.539 120.300 -0.805 0.000 2.485 95 Y HA 0.343 4.893 4.550 0.000 0.000 0.345 95 Y C -0.210 175.062 175.900 -1.048 0.000 0.998 95 Y CA -0.904 56.652 58.100 -0.907 0.000 1.059 95 Y CB 1.729 39.486 38.460 -1.172 0.000 1.234 95 Y HN 0.483 nan 8.280 nan 0.000 0.461 96 H N 3.678 122.626 119.070 -0.203 0.000 2.589 96 H HA 0.500 5.056 4.556 0.000 0.000 0.335 96 H C -0.782 174.489 175.328 -0.095 0.000 1.019 96 H CA -0.453 55.517 56.048 -0.130 0.000 1.213 96 H CB 1.527 31.230 29.762 -0.098 0.000 1.472 96 H HN 0.541 nan 8.280 nan 0.000 0.508 97 L N 1.013 122.256 121.223 0.034 0.000 2.347 97 L HA 0.654 4.994 4.340 0.000 0.000 0.268 97 L C 0.777 177.671 176.870 0.040 0.000 1.019 97 L CA -1.360 53.477 54.840 -0.005 0.000 0.806 97 L CB 0.792 42.827 42.059 -0.040 0.000 1.339 97 L HN 0.498 nan 8.230 nan 0.000 0.463 98 A N 0.845 123.687 122.820 0.038 0.000 2.401 98 A HA 0.439 4.759 4.320 0.000 0.000 0.259 98 A C -0.204 177.407 177.584 0.045 0.000 1.103 98 A CA -0.339 51.727 52.037 0.047 0.000 0.789 98 A CB -0.058 18.978 19.000 0.060 0.000 1.035 98 A HN 0.435 nan 8.150 nan 0.000 0.491 99 I N 4.341 124.933 120.570 0.037 0.000 2.241 99 I HA 0.051 4.222 4.170 0.000 0.000 0.294 99 I C 0.569 176.703 176.117 0.028 0.000 1.145 99 I CA -0.008 61.310 61.300 0.030 0.000 1.261 99 I CB -0.482 37.533 38.000 0.024 0.000 1.475 99 I HN 0.820 nan 8.210 nan 0.000 0.533 100 N N 4.140 122.860 118.700 0.033 0.000 2.280 100 N HA -0.020 4.720 4.740 0.000 0.000 0.192 100 N C 0.410 175.931 175.510 0.019 0.000 1.109 100 N CA 0.055 53.127 53.050 0.038 0.000 0.855 100 N CB 0.706 39.234 38.487 0.067 0.000 0.974 100 N HN 0.307 nan 8.380 nan 0.000 0.482 101 K N 1.331 121.732 120.400 0.002 0.000 3.306 101 K HA 0.109 4.429 4.320 0.000 0.000 0.169 101 K C -0.819 175.771 176.600 -0.016 0.000 1.110 101 K CA -0.223 56.050 56.287 -0.022 0.000 0.783 101 K CB 0.833 33.298 32.500 -0.059 0.000 0.958 101 K HN 0.195 nan 8.250 nan 0.000 0.581 102 E N 2.164 122.363 120.200 -0.002 0.000 3.142 102 E HA -0.154 4.196 4.350 0.000 0.000 0.276 102 E C -1.630 174.972 176.600 0.003 0.000 0.887 102 E CA -0.060 56.343 56.400 0.004 0.000 0.975 102 E CB 0.630 30.334 29.700 0.008 0.000 0.937 102 E HN 0.178 nan 8.360 nan 0.000 0.516 103 P HA 0.121 nan 4.420 nan 0.000 0.258 103 P C -0.764 176.544 177.300 0.012 0.000 1.416 103 P CA 0.179 63.285 63.100 0.011 0.000 0.927 103 P CB 0.430 32.138 31.700 0.013 0.000 1.444 104 N N -0.680 118.022 118.700 0.003 0.000 2.653 104 N HA 0.242 4.982 4.740 0.000 0.000 0.294 104 N C -0.703 174.808 175.510 0.001 0.000 1.305 104 N CA -0.511 52.542 53.050 0.004 0.000 0.827 104 N CB 1.007 39.487 38.487 -0.012 0.000 1.415 104 N HN -0.228 nan 8.380 nan 0.000 0.546 105 S N 0.265 115.968 115.700 0.006 0.000 2.451 105 S HA 0.618 5.088 4.470 0.000 0.000 0.301 105 S C -1.008 173.572 174.600 -0.032 0.000 1.116 105 S CA -0.588 57.619 58.200 0.011 0.000 1.093 105 S CB 0.160 63.385 63.200 0.041 0.000 1.017 105 S HN 0.391 nan 8.310 nan 0.000 0.482 106 L N 5.249 126.440 121.223 -0.052 0.000 2.386 106 L HA 0.580 4.920 4.340 0.000 0.000 0.271 106 L C -0.496 176.312 176.870 -0.104 0.000 0.993 106 L CA -0.040 54.690 54.840 -0.183 0.000 0.819 106 L CB 1.093 42.997 42.059 -0.260 0.000 1.294 106 L HN 0.864 nan 8.230 nan 0.000 0.414 107 H N 4.455 123.445 119.070 -0.133 0.000 2.527 107 H HA -0.166 4.390 4.556 0.000 0.000 0.321 107 H C 1.250 176.529 175.328 -0.083 0.000 1.092 107 H CA 1.130 57.057 56.048 -0.201 0.000 1.118 107 H CB -1.262 28.187 29.762 -0.520 0.000 1.536 107 H HN 1.121 nan 8.280 nan 0.000 0.407 108 G N -1.989 106.846 108.800 0.059 0.000 2.176 108 G HA2 0.029 3.989 3.960 0.000 0.000 0.253 108 G HA3 0.029 3.989 3.960 0.000 0.000 0.253 108 G C 1.085 176.108 174.900 0.206 0.000 0.979 108 G CA 0.981 46.121 45.100 0.067 0.000 0.641 108 G HN 1.816 nan 8.290 nan 0.000 0.530 109 G N -2.099 106.812 108.800 0.184 0.000 2.472 109 G HA2 0.086 4.046 3.960 0.000 0.000 0.205 109 G HA3 0.086 4.046 3.960 0.000 0.000 0.205 109 G C 0.837 175.836 174.900 0.165 0.000 1.270 109 G CA 0.741 45.942 45.100 0.169 0.000 0.974 109 G HN 1.280 nan 8.290 nan 0.000 0.542 110 V N 0.401 120.398 119.914 0.139 0.000 2.261 110 V HA 0.040 4.160 4.120 0.000 0.000 0.246 110 V C 1.874 178.052 176.094 0.141 0.000 1.047 110 V CA 2.643 65.018 62.300 0.125 0.000 1.015 110 V CB -0.373 31.508 31.823 0.097 0.000 0.642 110 V HN 0.674 nan 8.190 nan 0.000 0.446 111 R N 0.570 121.157 120.500 0.145 0.000 2.505 111 R HA 0.440 4.780 4.340 0.000 0.000 0.284 111 R C 0.358 176.762 176.300 0.173 0.000 1.324 111 R CA -0.120 56.068 56.100 0.147 0.000 1.432 111 R CB 0.398 30.773 30.300 0.125 0.000 1.107 111 R HN 0.439 nan 8.270 nan 0.000 0.587 112 G N 0.880 109.801 108.800 0.202 0.000 2.611 112 G HA2 -0.012 3.948 3.960 0.000 0.000 0.273 112 G HA3 -0.012 3.948 3.960 0.000 0.000 0.273 112 G C 0.322 175.427 174.900 0.342 0.000 1.305 112 G CA -0.526 44.718 45.100 0.240 0.000 1.010 112 G HN 0.442 nan 8.290 nan 0.000 0.509 113 F N 0.660 120.651 119.950 0.068 0.000 2.365 113 F HA -0.008 4.519 4.527 0.000 0.000 0.300 113 F C 2.612 178.476 175.800 0.107 0.000 1.090 113 F CA 1.006 59.092 58.000 0.143 0.000 1.408 113 F CB -0.216 38.932 39.000 0.247 0.000 1.060 113 F HN 0.520 nan 8.300 nan 0.000 0.534 114 D N 0.856 121.394 120.400 0.230 0.000 2.312 114 D HA -0.177 4.463 4.640 0.000 0.000 0.211 114 D C 0.632 176.773 176.300 -0.265 0.000 0.964 114 D CA 0.734 54.754 54.000 0.033 0.000 0.877 114 D CB -0.588 40.317 40.800 0.175 0.000 0.924 114 D HN 0.388 nan 8.370 nan 0.000 0.515 115 K N 0.778 121.029 120.400 -0.248 0.000 3.010 115 K HA 0.397 4.718 4.320 0.000 0.000 0.211 115 K C -0.073 176.048 176.600 -0.799 0.000 1.146 115 K CA -0.606 55.374 56.287 -0.510 0.000 1.070 115 K CB 0.853 33.431 32.500 0.129 0.000 0.908 115 K HN 0.101 nan 8.250 nan 0.000 0.463 116 V N -2.454 116.871 119.914 -0.982 0.000 3.114 116 V HA 0.545 4.665 4.120 0.000 0.000 0.308 116 V C -1.143 174.687 176.094 -0.440 0.000 1.168 116 V CA -1.392 60.562 62.300 -0.577 0.000 1.015 116 V CB 1.833 33.487 31.823 -0.283 0.000 1.050 116 V HN 0.215 nan 8.190 nan 0.000 0.433 117 L N 2.611 123.833 121.223 -0.001 0.000 2.276 117 L HA 0.704 5.044 4.340 0.000 0.000 0.286 117 L C -0.872 176.088 176.870 0.149 0.000 1.061 117 L CA 0.101 55.108 54.840 0.278 0.000 0.807 117 L CB 0.758 43.043 42.059 0.375 0.000 1.177 117 L HN 0.831 nan 8.230 nan 0.000 0.429 118 W N 2.836 124.145 121.300 0.015 0.000 2.497 118 W HA 0.576 5.236 4.660 -0.000 0.000 0.359 118 W C 0.034 176.654 176.519 0.168 0.000 1.131 118 W CA -0.555 56.810 57.345 0.034 0.000 1.280 118 W CB 1.231 30.701 29.460 0.017 0.000 1.319 118 W HN 0.392 nan 8.180 nan 0.000 0.626 119 T N 4.208 118.966 114.554 0.339 0.000 2.743 119 T HA 0.374 4.724 4.350 0.000 0.000 0.293 119 T C -2.424 172.434 174.700 0.263 0.000 0.945 119 T CA -1.300 60.951 62.100 0.251 0.000 1.030 119 T CB 0.846 69.788 68.868 0.122 0.000 0.912 119 T HN -0.042 nan 8.240 nan 0.000 0.483 120 P HA 0.557 nan 4.420 nan 0.000 0.290 120 P C -0.894 176.273 177.300 -0.223 0.000 1.283 120 P CA -1.083 61.872 63.100 -0.242 0.000 0.869 120 P CB 1.226 32.692 31.700 -0.390 0.000 1.100 121 R N 1.669 121.949 120.500 -0.368 0.000 2.514 121 R HA 0.451 4.791 4.340 0.000 0.000 0.296 121 R C -1.376 174.758 176.300 -0.277 0.000 1.012 121 R CA -0.715 55.266 56.100 -0.199 0.000 0.897 121 R CB 1.246 31.492 30.300 -0.090 0.000 1.184 121 R HN 0.191 nan 8.270 nan 0.000 0.440 122 V N 5.442 125.254 119.914 -0.169 0.000 2.614 122 V HA 0.239 4.359 4.120 0.000 0.000 0.291 122 V C 0.189 176.232 176.094 -0.084 0.000 1.049 122 V CA -0.483 61.736 62.300 -0.135 0.000 1.038 122 V CB 0.874 32.700 31.823 0.004 0.000 0.980 122 V HN 0.576 nan 8.190 nan 0.000 0.481 123 L N 3.416 124.589 121.223 -0.084 0.000 2.335 123 L HA 0.458 4.798 4.340 0.000 0.000 0.268 123 L C 1.574 178.432 176.870 -0.020 0.000 1.016 123 L CA 0.511 55.320 54.840 -0.052 0.000 0.805 123 L CB 1.617 43.641 42.059 -0.059 0.000 1.311 123 L HN 0.787 nan 8.230 nan 0.000 0.456 124 S N 0.104 115.797 115.700 -0.012 0.000 2.383 124 S HA -0.086 4.384 4.470 0.000 0.000 0.227 124 S C 0.714 175.321 174.600 0.012 0.000 1.026 124 S CA 1.180 59.381 58.200 0.002 0.000 0.981 124 S CB -0.407 62.792 63.200 -0.001 0.000 0.818 124 S HN 0.761 nan 8.310 nan 0.000 0.472 125 N N 1.061 119.768 118.700 0.012 0.000 2.497 125 N HA 0.512 5.252 4.740 0.000 0.000 0.284 125 N C 0.168 175.698 175.510 0.032 0.000 1.459 125 N CA 0.085 53.152 53.050 0.029 0.000 0.899 125 N CB 0.539 39.048 38.487 0.037 0.000 1.316 125 N HN 0.572 nan 8.380 nan 0.000 0.500 126 G N -1.243 107.566 108.800 0.014 0.000 2.336 126 G HA2 0.427 4.387 3.960 0.000 0.000 0.286 126 G HA3 0.427 4.387 3.960 0.000 0.000 0.286 126 G C -2.262 172.599 174.900 -0.065 0.000 1.269 126 G CA -0.067 45.040 45.100 0.011 0.000 0.873 126 G HN 0.450 nan 8.290 nan 0.000 0.494 127 V N -0.445 119.402 119.914 -0.111 0.000 3.012 127 V HA 0.841 4.961 4.120 0.000 0.000 0.307 127 V C -1.358 174.514 176.094 -0.370 0.000 1.166 127 V CA -0.411 61.666 62.300 -0.371 0.000 0.974 127 V CB 1.983 33.378 31.823 -0.713 0.000 1.040 127 V HN 1.151 nan 8.190 nan 0.000 0.428 128 Q N 4.103 123.589 119.800 -0.522 0.000 2.321 128 Q HA 0.588 4.929 4.340 0.000 0.000 0.270 128 Q C -2.178 173.572 176.000 -0.417 0.000 1.032 128 Q CA -0.515 55.100 55.803 -0.312 0.000 0.784 128 Q CB 1.847 30.523 28.738 -0.103 0.000 1.264 128 Q HN 0.681 nan 8.270 nan 0.000 0.448 129 F N 1.328 121.321 119.950 0.071 0.000 2.480 129 F HA 0.592 5.119 4.527 -0.000 0.000 0.329 129 F C 0.279 176.292 175.800 0.354 0.000 1.091 129 F CA -0.529 57.571 58.000 0.167 0.000 0.972 129 F CB 2.229 41.266 39.000 0.061 0.000 1.150 129 F HN 0.562 nan 8.300 nan 0.000 0.467 130 S N 2.993 119.015 115.700 0.537 0.000 2.569 130 S HA 0.872 5.342 4.470 0.000 0.000 0.280 130 S C -1.074 173.454 174.600 -0.120 0.000 1.111 130 S CA -0.930 57.366 58.200 0.160 0.000 0.887 130 S CB 2.871 66.043 63.200 -0.046 0.000 1.095 130 S HN 0.842 nan 8.310 nan 0.000 0.476 131 R N 0.518 120.658 120.500 -0.601 0.000 2.712 131 R HA 0.563 4.903 4.340 0.000 0.000 0.272 131 R C -2.038 173.811 176.300 -0.752 0.000 1.032 131 R CA -0.767 54.825 56.100 -0.847 0.000 0.874 131 R CB 1.274 30.474 30.300 -1.833 0.000 1.256 131 R HN 0.822 nan 8.270 nan 0.000 0.468 132 I N 1.543 121.763 120.570 -0.584 0.000 2.389 132 I HA 0.198 4.368 4.170 0.000 0.000 0.288 132 I C -0.244 175.637 176.117 -0.394 0.000 0.999 132 I CA -0.438 60.603 61.300 -0.432 0.000 1.129 132 I CB 2.011 39.845 38.000 -0.277 0.000 1.288 132 I HN 0.407 nan 8.210 nan 0.000 0.444 133 S N 8.790 124.284 115.700 -0.344 0.000 2.420 133 S HA 0.514 4.984 4.470 0.000 0.000 0.313 133 S C -2.394 172.141 174.600 -0.108 0.000 1.079 133 S CA -1.582 56.482 58.200 -0.226 0.000 1.104 133 S CB 0.744 63.855 63.200 -0.149 0.000 0.969 133 S HN 0.228 nan 8.310 nan 0.000 0.471 134 P HA 0.114 nan 4.420 nan 0.000 0.271 134 P C -0.581 176.727 177.300 0.015 0.000 1.233 134 P CA -0.233 62.848 63.100 -0.031 0.000 0.789 134 P CB 0.253 31.939 31.700 -0.023 0.000 0.951 135 D N 0.058 120.471 120.400 0.021 0.000 2.417 135 D HA 0.290 4.930 4.640 0.000 0.000 0.250 135 D C 1.367 177.708 176.300 0.067 0.000 1.166 135 D CA 1.405 55.433 54.000 0.046 0.000 0.881 135 D CB -0.466 40.359 40.800 0.041 0.000 1.164 135 D HN 0.668 nan 8.370 nan 0.000 0.467 136 G N 3.141 111.999 108.800 0.097 0.000 2.175 136 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 136 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 136 G C 0.323 175.297 174.900 0.122 0.000 0.982 136 G CA 0.182 45.346 45.100 0.107 0.000 0.641 136 G HN 0.699 nan 8.290 nan 0.000 0.527 137 E N 1.119 121.400 120.200 0.135 0.000 2.417 137 E HA 0.311 4.661 4.350 0.000 0.000 0.261 137 E C 0.952 177.705 176.600 0.254 0.000 1.000 137 E CA 0.408 56.899 56.400 0.152 0.000 0.919 137 E CB 0.082 29.856 29.700 0.123 0.000 0.955 137 E HN 0.279 nan 8.360 nan 0.000 0.455 138 E N 2.655 122.976 120.200 0.201 0.000 3.370 138 E HA -0.304 4.046 4.350 0.000 0.000 0.291 138 E C 0.644 177.303 176.600 0.098 0.000 0.916 138 E CA 1.136 57.663 56.400 0.213 0.000 0.981 138 E CB -1.632 28.264 29.700 0.326 0.000 1.498 138 E HN 1.028 nan 8.360 nan 0.000 0.452 139 G N -1.083 107.761 108.800 0.074 0.000 2.179 139 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 139 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 139 G C -0.012 174.841 174.900 -0.078 0.000 0.990 139 G CA 0.168 45.254 45.100 -0.025 0.000 0.646 139 G HN 0.221 nan 8.290 nan 0.000 0.517 140 Y N 1.984 122.344 120.300 0.100 0.000 2.309 140 Y HA 0.490 5.040 4.550 0.000 0.000 0.327 140 Y C -1.679 174.200 175.900 -0.034 0.000 1.172 140 Y CA -1.858 56.274 58.100 0.053 0.000 1.280 140 Y CB 1.163 39.638 38.460 0.024 0.000 1.234 140 Y HN 0.000 nan 8.280 nan 0.000 0.512 141 P HA 0.304 nan 4.420 nan 0.000 0.285 141 P C -0.130 177.175 177.300 0.008 0.000 1.259 141 P CA -0.022 63.035 63.100 -0.073 0.000 0.794 141 P CB 1.357 32.865 31.700 -0.320 0.000 0.940 142 G N 1.752 110.574 108.800 0.036 0.000 2.705 142 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 142 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 142 G C -0.815 174.097 174.900 0.020 0.000 1.285 142 G CA -0.713 44.403 45.100 0.028 0.000 0.800 142 G HN 0.745 nan 8.290 nan 0.000 0.611 143 E N -0.249 119.956 120.200 0.007 0.000 2.289 143 E HA 0.511 4.861 4.350 0.000 0.000 0.278 143 E C -0.360 176.220 176.600 -0.033 0.000 1.032 143 E CA -0.788 55.602 56.400 -0.017 0.000 0.854 143 E CB 0.849 30.537 29.700 -0.021 0.000 1.046 143 E HN 0.710 nan 8.360 nan 0.000 0.409 144 L N 4.891 126.075 121.223 -0.064 0.000 2.325 144 L HA 0.404 4.744 4.340 0.000 0.000 0.281 144 L C -1.132 175.628 176.870 -0.183 0.000 1.004 144 L CA -0.328 54.462 54.840 -0.083 0.000 0.823 144 L CB 1.238 43.270 42.059 -0.046 0.000 1.236 144 L HN 0.465 nan 8.230 nan 0.000 0.415 145 K N 4.502 124.784 120.400 -0.198 0.000 2.213 145 K HA 0.702 5.023 4.320 0.000 0.000 0.270 145 K C -1.326 174.942 176.600 -0.553 0.000 1.002 145 K CA -0.699 55.321 56.287 -0.446 0.000 0.868 145 K CB 2.052 34.279 32.500 -0.455 0.000 1.093 145 K HN 0.384 nan 8.250 nan 0.000 0.454 146 V N 2.520 122.010 119.914 -0.706 0.000 2.823 146 V HA 0.480 4.600 4.120 0.000 0.000 0.312 146 V C -0.911 174.926 176.094 -0.428 0.000 1.072 146 V CA -1.051 61.037 62.300 -0.354 0.000 0.937 146 V CB 1.894 33.695 31.823 -0.036 0.000 1.013 146 V HN 0.737 nan 8.190 nan 0.000 0.430 147 W N 2.051 123.514 121.300 0.272 0.000 2.781 147 W HA 0.664 5.324 4.660 -0.000 0.000 0.333 147 W C -1.354 175.266 176.519 0.167 0.000 1.047 147 W CA -0.628 56.858 57.345 0.235 0.000 1.236 147 W CB 2.204 31.734 29.460 0.116 0.000 1.394 147 W HN 0.296 nan 8.180 nan 0.000 0.466 148 V N 2.829 122.913 119.914 0.285 0.000 2.409 148 V HA 0.424 4.544 4.120 0.000 0.000 0.291 148 V C -0.017 176.031 176.094 -0.076 0.000 1.020 148 V CA -0.373 61.882 62.300 -0.075 0.000 0.848 148 V CB 1.692 33.348 31.823 -0.278 0.000 0.990 148 V HN 0.436 nan 8.190 nan 0.000 0.430 149 T N 5.114 119.506 114.554 -0.271 0.000 2.786 149 T HA 0.600 4.950 4.350 0.000 0.000 0.283 149 T C -0.968 173.552 174.700 -0.300 0.000 0.992 149 T CA -0.233 61.750 62.100 -0.194 0.000 0.954 149 T CB 0.567 69.359 68.868 -0.128 0.000 0.934 149 T HN 0.430 nan 8.240 nan 0.000 0.440 150 Y N 2.260 122.521 120.300 -0.065 0.000 2.335 150 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 150 Y C 1.036 176.916 175.900 -0.034 0.000 0.977 150 Y CA -0.756 57.322 58.100 -0.036 0.000 1.114 150 Y CB 1.714 40.190 38.460 0.027 0.000 1.182 150 Y HN 0.669 nan 8.280 nan 0.000 0.463 151 T N 1.296 115.928 114.554 0.129 0.000 2.903 151 T HA 0.686 5.036 4.350 0.000 0.000 0.299 151 T C -1.718 173.055 174.700 0.122 0.000 1.093 151 T CA -0.861 61.293 62.100 0.090 0.000 1.002 151 T CB 1.884 70.774 68.868 0.037 0.000 1.127 151 T HN 0.375 nan 8.240 nan 0.000 0.488 152 L N 1.939 123.229 121.223 0.111 0.000 2.381 152 L HA 0.772 5.112 4.340 0.000 0.000 0.274 152 L C -1.584 175.355 176.870 0.115 0.000 0.988 152 L CA -0.248 54.668 54.840 0.128 0.000 0.824 152 L CB 1.732 43.861 42.059 0.117 0.000 1.263 152 L HN 0.910 nan 8.230 nan 0.000 0.410 153 D N 3.939 124.418 120.400 0.132 0.000 2.476 153 D HA 0.586 5.226 4.640 0.000 0.000 0.251 153 D C 0.494 176.873 176.300 0.132 0.000 1.291 153 D CA 0.939 55.013 54.000 0.123 0.000 0.939 153 D CB 1.437 42.305 40.800 0.113 0.000 1.221 153 D HN 0.876 nan 8.370 nan 0.000 0.567 154 G N 3.370 112.244 108.800 0.123 0.000 2.543 154 G HA2 -0.236 3.724 3.960 0.000 0.000 0.286 154 G HA3 -0.236 3.724 3.960 0.000 0.000 0.286 154 G C 0.843 175.816 174.900 0.121 0.000 1.153 154 G CA 0.244 45.405 45.100 0.102 0.000 0.968 154 G HN 0.916 nan 8.290 nan 0.000 0.544 155 G N 0.467 109.356 108.800 0.148 0.000 3.337 155 G HA2 0.496 4.456 3.960 0.000 0.000 0.246 155 G HA3 0.496 4.456 3.960 0.000 0.000 0.246 155 G C 0.285 175.374 174.900 0.316 0.000 1.131 155 G CA 1.092 46.324 45.100 0.221 0.000 0.773 155 G HN 0.764 nan 8.290 nan 0.000 0.544 156 E N 0.584 120.939 120.200 0.258 0.000 2.133 156 E HA 0.491 4.841 4.350 0.000 0.000 0.274 156 E C -1.193 175.586 176.600 0.299 0.000 0.930 156 E CA -0.818 55.755 56.400 0.289 0.000 0.770 156 E CB 1.280 31.123 29.700 0.239 0.000 1.104 156 E HN 0.062 nan 8.360 nan 0.000 0.403 157 L N 6.167 127.619 121.223 0.382 0.000 2.282 157 L HA 0.524 4.864 4.340 0.000 0.000 0.288 157 L C -1.479 175.585 176.870 0.324 0.000 1.033 157 L CA -0.283 54.775 54.840 0.363 0.000 0.807 157 L CB 1.032 43.362 42.059 0.453 0.000 1.209 157 L HN 0.551 nan 8.230 nan 0.000 0.423 158 I N 5.566 126.241 120.570 0.174 0.000 2.404 158 I HA 0.494 4.664 4.170 0.000 0.000 0.293 158 I C -0.797 175.268 176.117 -0.086 0.000 0.992 158 I CA -0.614 60.657 61.300 -0.048 0.000 1.149 158 I CB 1.987 39.876 38.000 -0.185 0.000 1.315 158 I HN 0.273 nan 8.210 nan 0.000 0.446 159 V N 5.965 125.755 119.914 -0.207 0.000 2.407 159 V HA 0.441 4.561 4.120 0.000 0.000 0.291 159 V C -0.324 175.465 176.094 -0.508 0.000 1.018 159 V CA -0.678 61.382 62.300 -0.400 0.000 0.842 159 V CB 1.427 33.049 31.823 -0.334 0.000 0.996 159 V HN 0.785 nan 8.190 nan 0.000 0.426 160 N N 3.579 121.952 118.700 -0.546 0.000 2.314 160 N HA 0.490 5.230 4.740 0.000 0.000 0.304 160 N C -1.975 173.273 175.510 -0.437 0.000 1.073 160 N CA -0.386 52.433 53.050 -0.385 0.000 0.822 160 N CB 2.390 40.729 38.487 -0.247 0.000 1.280 160 N HN 0.530 nan 8.380 nan 0.000 0.489 161 Y N 1.269 121.581 120.300 0.020 0.000 2.331 161 Y HA 0.451 5.001 4.550 0.000 0.000 0.334 161 Y C 0.159 176.222 175.900 0.273 0.000 0.960 161 Y CA -0.810 57.398 58.100 0.179 0.000 1.130 161 Y CB 1.670 40.312 38.460 0.302 0.000 1.164 161 Y HN 0.282 nan 8.280 nan 0.000 0.458 162 R N 2.040 122.839 120.500 0.498 0.000 2.621 162 R HA 0.924 5.264 4.340 0.000 0.000 0.292 162 R C -1.280 175.403 176.300 0.637 0.000 0.969 162 R CA -0.862 55.539 56.100 0.502 0.000 0.887 162 R CB 1.892 32.395 30.300 0.338 0.000 1.180 162 R HN 0.771 nan 8.270 nan 0.000 0.450 163 A N 2.554 125.710 122.820 0.560 0.000 2.572 163 A HA 0.532 4.852 4.320 0.000 0.000 0.295 163 A C -1.546 176.233 177.584 0.326 0.000 1.072 163 A CA -0.703 51.562 52.037 0.379 0.000 0.691 163 A CB 2.155 21.239 19.000 0.141 0.000 1.291 163 A HN 0.630 nan 8.150 nan 0.000 0.404 164 Q N -0.053 119.890 119.800 0.238 0.000 2.347 164 Q HA 0.655 4.995 4.340 0.000 0.000 0.271 164 Q C -0.705 175.343 176.000 0.081 0.000 1.064 164 Q CA -0.661 55.249 55.803 0.178 0.000 0.800 164 Q CB 2.584 31.462 28.738 0.234 0.000 1.304 164 Q HN 1.102 nan 8.270 nan 0.000 0.438 165 A N 0.788 123.645 122.820 0.061 0.000 2.337 165 A HA 0.505 4.825 4.320 0.000 0.000 0.329 165 A C 0.624 178.228 177.584 0.034 0.000 1.146 165 A CA -0.471 51.583 52.037 0.028 0.000 0.800 165 A CB 1.039 20.051 19.000 0.019 0.000 1.220 165 A HN 0.842 nan 8.150 nan 0.000 0.472 166 S N 1.024 116.738 115.700 0.023 0.000 2.496 166 S HA 0.132 4.602 4.470 0.000 0.000 0.224 166 S C 0.569 175.188 174.600 0.031 0.000 0.996 166 S CA 0.499 58.715 58.200 0.027 0.000 0.927 166 S CB -0.048 63.164 63.200 0.021 0.000 0.774 166 S HN 0.737 nan 8.310 nan 0.000 0.524 167 Q N -0.411 119.406 119.800 0.029 0.000 2.462 167 Q HA 0.645 4.986 4.340 0.000 0.000 0.285 167 Q C -1.480 174.537 176.000 0.029 0.000 1.035 167 Q CA -0.831 54.993 55.803 0.035 0.000 0.799 167 Q CB 2.342 31.103 28.738 0.039 0.000 1.452 167 Q HN 0.350 nan 8.270 nan 0.000 0.404 168 A N 1.135 123.977 122.820 0.037 0.000 2.546 168 A HA 0.392 4.712 4.320 0.000 0.000 0.243 168 A C -0.100 177.492 177.584 0.015 0.000 1.063 168 A CA 0.903 52.959 52.037 0.033 0.000 0.757 168 A CB 0.281 19.310 19.000 0.048 0.000 0.991 168 A HN 0.491 nan 8.150 nan 0.000 0.503 169 T N 3.506 118.060 114.554 -0.000 0.000 2.885 169 T HA 0.633 4.983 4.350 0.000 0.000 0.322 169 T C -3.233 171.427 174.700 -0.067 0.000 1.387 169 T CA -1.273 60.815 62.100 -0.020 0.000 1.041 169 T CB 1.771 70.625 68.868 -0.023 0.000 1.287 169 T HN 0.411 nan 8.240 nan 0.000 0.491 170 P HA 0.520 nan 4.420 nan 0.000 0.275 170 P C -1.249 175.896 177.300 -0.258 0.000 1.228 170 P CA -0.332 62.651 63.100 -0.194 0.000 0.786 170 P CB 0.879 32.382 31.700 -0.328 0.000 0.927 171 V N 2.515 122.276 119.914 -0.254 0.000 2.777 171 V HA 0.527 4.647 4.120 0.000 0.000 0.306 171 V C -0.602 175.281 176.094 -0.353 0.000 1.112 171 V CA -0.359 61.697 62.300 -0.407 0.000 0.917 171 V CB 1.873 33.361 31.823 -0.558 0.000 1.018 171 V HN 0.672 nan 8.190 nan 0.000 0.426 172 N N 3.967 122.437 118.700 -0.383 0.000 3.049 172 N HA 0.402 5.142 4.740 0.000 0.000 0.241 172 N C -1.671 173.679 175.510 -0.267 0.000 1.323 172 N CA -0.298 52.625 53.050 -0.213 0.000 0.824 172 N CB 0.790 39.196 38.487 -0.134 0.000 1.557 172 N HN 0.628 nan 8.380 nan 0.000 0.612 173 L N 1.236 122.296 121.223 -0.272 0.000 2.322 173 L HA 0.801 5.142 4.340 0.000 0.000 0.279 173 L C 0.639 177.175 176.870 -0.556 0.000 1.036 173 L CA -0.618 53.989 54.840 -0.388 0.000 0.807 173 L CB 1.919 43.746 42.059 -0.388 0.000 1.226 173 L HN 0.470 nan 8.230 nan 0.000 0.433 174 T N 0.375 114.694 114.554 -0.392 0.000 2.665 174 T HA 0.284 4.634 4.350 0.000 0.000 0.303 174 T C -1.811 172.918 174.700 0.049 0.000 1.334 174 T CA -0.666 61.297 62.100 -0.227 0.000 1.011 174 T CB 1.916 70.708 68.868 -0.128 0.000 1.573 174 T HN 0.656 nan 8.240 nan 0.000 0.492 175 N N 0.811 119.617 118.700 0.178 0.000 2.314 175 N HA 0.239 4.979 4.740 0.000 0.000 0.294 175 N C -1.070 174.505 175.510 0.110 0.000 1.029 175 N CA -0.247 52.927 53.050 0.206 0.000 0.845 175 N CB 1.399 40.075 38.487 0.315 0.000 1.321 175 N HN 0.691 nan 8.380 nan 0.000 0.481 176 H N 2.140 121.197 119.070 -0.021 0.000 2.591 176 H HA 0.264 4.820 4.556 0.000 0.000 0.302 176 H C -0.439 174.802 175.328 -0.145 0.000 1.163 176 H CA -0.084 55.899 56.048 -0.108 0.000 1.049 176 H CB -0.005 29.685 29.762 -0.120 0.000 1.543 176 H HN 0.373 nan 8.280 nan 0.000 0.523 177 S N 1.012 116.647 115.700 -0.109 0.000 2.549 177 S HA 0.084 4.555 4.470 0.000 0.000 0.283 177 S C -0.469 173.808 174.600 -0.539 0.000 1.320 177 S CA -0.100 57.902 58.200 -0.330 0.000 1.058 177 S CB 0.279 63.048 63.200 -0.718 0.000 0.882 177 S HN 0.276 nan 8.310 nan 0.000 0.498 178 Y N 2.224 122.234 120.300 -0.483 0.000 2.326 178 Y HA 0.477 5.027 4.550 0.000 0.000 0.337 178 Y C -0.055 175.455 175.900 -0.649 0.000 1.023 178 Y CA -0.656 57.179 58.100 -0.442 0.000 1.143 178 Y CB 0.454 38.773 38.460 -0.235 0.000 1.183 178 Y HN 0.506 nan 8.280 nan 0.000 0.485 179 F N 1.682 121.362 119.950 -0.450 0.000 2.497 179 F HA 0.494 5.022 4.527 0.000 0.000 0.331 179 F C 0.168 175.719 175.800 -0.415 0.000 1.060 179 F CA -0.966 56.747 58.000 -0.479 0.000 0.989 179 F CB 1.445 40.028 39.000 -0.696 0.000 1.245 179 F HN 0.383 nan 8.300 nan 0.000 0.486 180 N N 1.622 120.413 118.700 0.152 0.000 2.875 180 N HA 0.151 4.891 4.740 0.000 0.000 0.253 180 N C -0.178 175.532 175.510 0.334 0.000 1.296 180 N CA -0.126 53.063 53.050 0.232 0.000 0.816 180 N CB 0.646 39.210 38.487 0.128 0.000 1.504 180 N HN 0.622 nan 8.380 nan 0.000 0.582 181 L N 1.051 122.619 121.223 0.575 0.000 2.349 181 L HA -0.036 4.304 4.340 0.000 0.000 0.220 181 L C 1.876 178.736 176.870 -0.016 0.000 1.130 181 L CA 1.430 56.438 54.840 0.279 0.000 0.791 181 L CB -0.266 41.949 42.059 0.259 0.000 0.918 181 L HN 0.515 nan 8.230 nan 0.000 0.444 182 A N 0.017 122.725 122.820 -0.187 0.000 2.251 182 A HA 0.455 4.775 4.320 0.000 0.000 0.209 182 A C 1.105 178.711 177.584 0.036 0.000 1.187 182 A CA 0.611 52.507 52.037 -0.235 0.000 0.823 182 A CB -0.233 18.588 19.000 -0.299 0.000 0.846 182 A HN 0.458 nan 8.150 nan 0.000 0.486 183 G N -0.838 108.009 108.800 0.078 0.000 2.742 183 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 183 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 183 G C 0.219 175.178 174.900 0.098 0.000 1.220 183 G CA 0.081 45.233 45.100 0.086 0.000 0.783 183 G HN 0.572 nan 8.290 nan 0.000 0.646 184 Q N 0.611 120.465 119.800 0.090 0.000 2.248 184 Q HA -0.056 4.284 4.340 0.000 0.000 0.208 184 Q C 2.377 178.475 176.000 0.162 0.000 0.984 184 Q CA 2.622 58.492 55.803 0.111 0.000 0.875 184 Q CB -0.133 28.656 28.738 0.086 0.000 0.910 184 Q HN 1.576 nan 8.270 nan 0.000 0.433 185 A N 0.465 123.350 122.820 0.107 0.000 2.208 185 A HA 0.135 4.455 4.320 0.000 0.000 0.209 185 A C 0.858 178.492 177.584 0.083 0.000 1.161 185 A CA 0.136 52.220 52.037 0.079 0.000 0.782 185 A CB 0.104 19.125 19.000 0.036 0.000 0.816 185 A HN 0.313 nan 8.150 nan 0.000 0.477 186 S N 1.147 116.908 115.700 0.102 0.000 2.572 186 S HA 0.260 4.730 4.470 0.000 0.000 0.279 186 S C -1.271 173.398 174.600 0.114 0.000 1.341 186 S CA -0.589 57.672 58.200 0.102 0.000 1.043 186 S CB 0.776 64.043 63.200 0.112 0.000 0.887 186 S HN 0.380 nan 8.310 nan 0.000 0.516 187 P HA 0.000 nan 4.420 nan 0.000 0.225 187 P C -0.171 177.203 177.300 0.124 0.000 1.156 187 P CA 0.866 64.028 63.100 0.103 0.000 0.787 187 P CB -0.106 31.642 31.700 0.080 0.000 0.802 188 N N -0.787 117.990 118.700 0.128 0.000 3.039 188 N HA 0.299 5.039 4.740 0.000 0.000 0.257 188 N C 0.119 175.698 175.510 0.116 0.000 1.497 188 N CA -0.950 52.181 53.050 0.135 0.000 0.861 188 N CB 0.167 38.742 38.487 0.146 0.000 1.479 188 N HN -0.159 nan 8.380 nan 0.000 0.547 189 I N -3.663 116.946 120.570 0.065 0.000 4.050 189 I HA 0.411 4.581 4.170 0.000 0.000 0.327 189 I C -0.131 176.051 176.117 0.109 0.000 1.473 189 I CA -0.506 60.754 61.300 -0.068 0.000 1.124 189 I CB -0.122 37.716 38.000 -0.271 0.000 1.129 189 I HN 0.243 nan 8.210 nan 0.000 0.428 190 N N 3.043 121.826 118.700 0.138 0.000 2.205 190 N HA -0.198 4.542 4.740 0.000 0.000 0.186 190 N C 1.104 176.717 175.510 0.172 0.000 1.015 190 N CA 1.923 55.051 53.050 0.130 0.000 0.862 190 N CB -0.414 38.142 38.487 0.115 0.000 0.986 190 N HN 0.649 nan 8.380 nan 0.000 0.429 191 D N -0.699 119.847 120.400 0.243 0.000 2.336 191 D HA -0.045 4.595 4.640 0.000 0.000 0.229 191 D C -0.181 176.259 176.300 0.234 0.000 1.061 191 D CA 0.029 54.158 54.000 0.214 0.000 0.875 191 D CB -0.721 40.209 40.800 0.217 0.000 0.904 191 D HN 0.215 nan 8.370 nan 0.000 0.525 192 H N 0.666 119.790 119.070 0.090 0.000 2.582 192 H HA 0.346 4.902 4.556 0.000 0.000 0.345 192 H C -0.178 175.144 175.328 -0.010 0.000 1.104 192 H CA -0.387 55.695 56.048 0.058 0.000 1.390 192 H CB 0.925 30.702 29.762 0.025 0.000 1.461 192 H HN 0.080 nan 8.280 nan 0.000 0.551 193 E N 2.942 123.173 120.200 0.051 0.000 2.113 193 E HA 0.425 4.776 4.350 0.000 0.000 0.273 193 E C -1.316 175.256 176.600 -0.046 0.000 0.924 193 E CA -0.666 55.735 56.400 0.003 0.000 0.764 193 E CB 0.803 30.510 29.700 0.012 0.000 1.104 193 E HN 0.282 nan 8.360 nan 0.000 0.406 194 V N 3.576 123.406 119.914 -0.140 0.000 2.715 194 V HA 0.510 4.630 4.120 0.000 0.000 0.310 194 V C -0.353 175.557 176.094 -0.307 0.000 1.054 194 V CA -0.542 61.586 62.300 -0.287 0.000 0.928 194 V CB 2.207 33.773 31.823 -0.428 0.000 1.007 194 V HN 0.786 nan 8.190 nan 0.000 0.437 195 T N 5.083 119.435 114.554 -0.336 0.000 2.971 195 T HA 0.647 4.997 4.350 0.000 0.000 0.304 195 T C -0.766 173.695 174.700 -0.398 0.000 1.038 195 T CA -0.242 61.686 62.100 -0.286 0.000 1.007 195 T CB 1.269 70.069 68.868 -0.113 0.000 1.055 195 T HN 0.399 nan 8.240 nan 0.000 0.451 196 I N 2.139 122.438 120.570 -0.451 0.000 2.447 196 I HA 0.305 4.475 4.170 0.000 0.000 0.287 196 I C 0.252 176.177 176.117 -0.320 0.000 1.023 196 I CA -0.711 60.255 61.300 -0.556 0.000 1.083 196 I CB 2.336 39.782 38.000 -0.922 0.000 1.245 196 I HN 0.667 nan 8.210 nan 0.000 0.434 197 E N 5.868 125.920 120.200 -0.247 0.000 1.842 197 E HA 0.427 4.777 4.350 0.000 0.000 0.278 197 E C -0.608 175.953 176.600 -0.064 0.000 1.171 197 E CA -0.194 56.166 56.400 -0.067 0.000 1.127 197 E CB 0.314 30.072 29.700 0.095 0.000 1.100 197 E HN 0.665 nan 8.360 nan 0.000 0.456 198 A N 3.267 126.063 122.820 -0.040 0.000 2.398 198 A HA 0.298 4.618 4.320 0.000 0.000 0.301 198 A C -0.237 177.386 177.584 0.064 0.000 1.041 198 A CA -0.784 51.275 52.037 0.037 0.000 0.711 198 A CB 1.392 20.479 19.000 0.145 0.000 1.240 198 A HN 0.436 nan 8.150 nan 0.000 0.420 199 D N 0.770 121.199 120.400 0.048 0.000 2.271 199 D HA 0.081 4.721 4.640 0.000 0.000 0.206 199 D C 1.016 177.352 176.300 0.061 0.000 0.967 199 D CA 2.119 56.148 54.000 0.049 0.000 0.867 199 D CB 0.440 41.259 40.800 0.031 0.000 0.960 199 D HN 0.738 nan 8.370 nan 0.000 0.509 200 T N -2.028 112.545 114.554 0.032 0.000 2.916 200 T HA 0.602 4.953 4.350 0.000 0.000 0.292 200 T C -0.674 173.982 174.700 -0.073 0.000 1.064 200 T CA -0.963 61.123 62.100 -0.024 0.000 1.011 200 T CB 2.253 71.052 68.868 -0.115 0.000 1.152 200 T HN 0.107 nan 8.240 nan 0.000 0.510 201 Y N -0.413 119.662 120.300 -0.375 0.000 2.677 201 Y HA 0.775 5.325 4.550 0.000 0.000 0.334 201 Y C -2.253 173.311 175.900 -0.561 0.000 1.154 201 Y CA -2.069 55.682 58.100 -0.582 0.000 1.070 201 Y CB 1.178 39.161 38.460 -0.796 0.000 1.294 201 Y HN 0.701 nan 8.280 nan 0.000 0.475 202 L N 3.885 124.657 121.223 -0.752 0.000 2.294 202 L HA 0.527 4.867 4.340 0.000 0.000 0.283 202 L C -2.546 173.986 176.870 -0.563 0.000 1.015 202 L CA -2.018 52.411 54.840 -0.684 0.000 0.831 202 L CB 1.568 43.343 42.059 -0.473 0.000 1.217 202 L HN 0.426 nan 8.230 nan 0.000 0.420 203 P HA 0.174 nan 4.420 nan 0.000 0.274 203 P C -0.580 176.658 177.300 -0.104 0.000 1.231 203 P CA -0.215 62.700 63.100 -0.308 0.000 0.790 203 P CB 1.488 32.989 31.700 -0.332 0.000 0.951 204 V N -1.292 118.622 119.914 -0.000 0.000 3.113 204 V HA 0.656 4.777 4.120 0.000 0.000 0.316 204 V C -0.074 176.032 176.094 0.019 0.000 1.125 204 V CA -1.016 61.280 62.300 -0.007 0.000 1.026 204 V CB 1.595 33.396 31.823 -0.037 0.000 1.080 204 V HN 0.541 nan 8.190 nan 0.000 0.444 205 D N 0.422 120.831 120.400 0.015 0.000 2.507 205 D HA 0.201 4.841 4.640 0.000 0.000 0.280 205 D C 1.171 177.490 176.300 0.033 0.000 1.219 205 D CA 0.212 54.226 54.000 0.024 0.000 1.085 205 D CB 0.181 40.990 40.800 0.016 0.000 1.134 205 D HN 0.711 nan 8.370 nan 0.000 0.583 206 E N -0.696 119.524 120.200 0.034 0.000 2.204 206 E HA -0.193 4.157 4.350 0.000 0.000 0.195 206 E C 1.152 177.777 176.600 0.041 0.000 0.990 206 E CA 1.821 58.245 56.400 0.041 0.000 0.821 206 E CB -1.028 28.693 29.700 0.036 0.000 0.750 206 E HN 0.604 nan 8.360 nan 0.000 0.477 207 T N -1.259 113.312 114.554 0.029 0.000 3.145 207 T HA 0.386 4.736 4.350 0.000 0.000 0.255 207 T C 1.037 175.746 174.700 0.015 0.000 1.039 207 T CA -0.145 61.970 62.100 0.024 0.000 0.928 207 T CB -0.227 68.649 68.868 0.014 0.000 1.029 207 T HN 0.233 nan 8.240 nan 0.000 0.554 208 L N 0.069 121.302 121.223 0.017 0.000 4.192 208 L HA -0.096 4.244 4.340 0.000 0.000 0.403 208 L C -0.515 176.347 176.870 -0.013 0.000 1.163 208 L CA 0.013 54.852 54.840 -0.002 0.000 0.937 208 L CB -1.801 40.261 42.059 0.004 0.000 2.134 208 L HN 0.463 nan 8.230 nan 0.000 0.754 209 I N 1.020 121.590 120.570 -0.000 0.000 2.412 209 I HA 0.380 4.550 4.170 0.000 0.000 0.296 209 I C -1.808 174.320 176.117 0.019 0.000 0.987 209 I CA -1.835 59.471 61.300 0.009 0.000 1.180 209 I CB 1.824 39.828 38.000 0.007 0.000 1.340 209 I HN -0.238 nan 8.210 nan 0.000 0.455 210 P HA -0.004 nan 4.420 nan 0.000 0.264 210 P C 0.992 178.319 177.300 0.045 0.000 1.183 210 P CA 0.181 63.325 63.100 0.073 0.000 0.763 210 P CB 0.322 32.167 31.700 0.241 0.000 0.807 211 T N -0.220 114.342 114.554 0.014 0.000 3.072 211 T HA 0.113 4.463 4.350 0.000 0.000 0.266 211 T C 1.393 176.094 174.700 0.002 0.000 1.127 211 T CA 0.966 63.065 62.100 -0.003 0.000 1.107 211 T CB -0.771 68.084 68.868 -0.021 0.000 0.910 211 T HN 0.639 nan 8.240 nan 0.000 0.513 212 G N 0.713 109.549 108.800 0.059 0.000 2.238 212 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 212 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 212 G C -0.148 174.836 174.900 0.140 0.000 0.996 212 G CA 0.055 45.195 45.100 0.066 0.000 0.632 212 G HN 0.799 nan 8.290 nan 0.000 0.503 213 E N 0.669 120.891 120.200 0.036 0.000 2.331 213 E HA 0.479 4.829 4.350 0.000 0.000 0.272 213 E C -0.189 176.342 176.600 -0.115 0.000 1.036 213 E CA -0.429 55.952 56.400 -0.030 0.000 0.864 213 E CB 1.129 30.771 29.700 -0.096 0.000 1.035 213 E HN 0.163 nan 8.360 nan 0.000 0.408 214 V N 4.275 124.127 119.914 -0.102 0.000 2.240 214 V HA 0.343 4.463 4.120 0.000 0.000 0.265 214 V C 0.164 176.127 176.094 -0.219 0.000 1.073 214 V CA -0.557 61.618 62.300 -0.209 0.000 0.857 214 V CB 0.268 32.040 31.823 -0.086 0.000 1.114 214 V HN 0.698 nan 8.190 nan 0.000 0.469 215 A N 6.907 129.500 122.820 -0.379 0.000 2.354 215 A HA 0.796 5.116 4.320 0.000 0.000 0.269 215 A C -2.500 175.009 177.584 -0.125 0.000 1.109 215 A CA -1.522 50.346 52.037 -0.282 0.000 0.800 215 A CB 0.423 19.158 19.000 -0.441 0.000 1.045 215 A HN 0.522 nan 8.150 nan 0.000 0.489 216 P HA 0.164 nan 4.420 nan 0.000 0.275 216 P C 0.951 178.357 177.300 0.176 0.000 1.228 216 P CA -0.161 62.983 63.100 0.072 0.000 0.786 216 P CB 0.868 32.604 31.700 0.061 0.000 0.927 217 V N -0.017 120.001 119.914 0.172 0.000 3.506 217 V HA 0.049 4.170 4.120 0.000 0.000 0.263 217 V C 0.873 177.058 176.094 0.151 0.000 1.203 217 V CA 0.584 63.001 62.300 0.195 0.000 1.133 217 V CB -1.176 30.751 31.823 0.175 0.000 0.802 217 V HN 0.402 nan 8.190 nan 0.000 0.459 218 Q N 1.049 120.922 119.800 0.121 0.000 2.286 218 Q HA 0.352 4.692 4.340 0.000 0.000 0.290 218 Q C 1.401 177.477 176.000 0.127 0.000 1.049 218 Q CA 1.208 57.074 55.803 0.106 0.000 0.923 218 Q CB 0.388 29.174 28.738 0.081 0.000 1.183 218 Q HN 0.934 nan 8.270 nan 0.000 0.383 219 G N 2.764 111.645 108.800 0.135 0.000 2.175 219 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 219 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 219 G C 0.275 175.308 174.900 0.221 0.000 0.979 219 G CA 0.548 45.745 45.100 0.162 0.000 0.663 219 G HN 0.620 nan 8.290 nan 0.000 0.533 220 T N -0.603 114.073 114.554 0.203 0.000 2.944 220 T HA 0.654 5.005 4.350 0.000 0.000 0.284 220 T C 1.564 176.262 174.700 -0.004 0.000 1.010 220 T CA 0.593 62.819 62.100 0.211 0.000 1.025 220 T CB 1.421 70.452 68.868 0.272 0.000 1.079 220 T HN 0.943 nan 8.240 nan 0.000 0.516 221 A N 0.883 123.540 122.820 -0.271 0.000 2.209 221 A HA 0.157 4.477 4.320 0.000 0.000 0.212 221 A C 1.253 178.435 177.584 -0.670 0.000 1.158 221 A CA 0.939 52.329 52.037 -1.079 0.000 0.742 221 A CB -0.672 17.748 19.000 -0.967 0.000 0.790 221 A HN 0.753 nan 8.150 nan 0.000 0.472 222 F N -0.201 119.621 119.950 -0.214 0.000 2.789 222 F HA 0.113 4.640 4.527 0.000 0.000 0.300 222 F C 0.714 176.477 175.800 -0.062 0.000 1.132 222 F CA -0.373 57.515 58.000 -0.186 0.000 1.404 222 F CB 0.158 38.654 39.000 -0.841 0.000 1.114 222 F HN 0.067 nan 8.300 nan 0.000 0.584 223 D N 1.720 122.136 120.400 0.026 0.000 2.367 223 D HA 0.101 4.741 4.640 0.000 0.000 0.255 223 D C 0.343 176.573 176.300 -0.117 0.000 1.300 223 D CA 0.373 54.377 54.000 0.006 0.000 0.959 223 D CB 0.276 41.096 40.800 0.035 0.000 1.064 223 D HN 0.252 nan 8.370 nan 0.000 0.509 224 L N 3.634 124.753 121.223 -0.174 0.000 2.965 224 L HA 0.290 4.631 4.340 0.000 0.000 0.254 224 L C 2.012 178.742 176.870 -0.234 0.000 1.220 224 L CA -0.340 54.311 54.840 -0.316 0.000 1.023 224 L CB 0.245 41.986 42.059 -0.530 0.000 1.355 224 L HN 0.103 nan 8.230 nan 0.000 0.545 225 R N 0.619 121.039 120.500 -0.133 0.000 2.148 225 R HA -0.039 4.301 4.340 0.000 0.000 0.227 225 R C 0.242 176.494 176.300 -0.080 0.000 1.103 225 R CA 1.062 57.111 56.100 -0.086 0.000 0.983 225 R CB 0.130 30.407 30.300 -0.038 0.000 0.874 225 R HN 0.198 nan 8.270 nan 0.000 0.451 226 K N 0.327 120.673 120.400 -0.089 0.000 2.207 226 K HA 0.287 4.607 4.320 0.000 0.000 0.255 226 K C -2.601 173.936 176.600 -0.105 0.000 0.941 226 K CA -2.476 53.766 56.287 -0.076 0.000 0.825 226 K CB 1.721 34.194 32.500 -0.044 0.000 1.119 226 K HN -0.241 nan 8.250 nan 0.000 0.430 227 P HA -0.104 nan 4.420 nan 0.000 0.263 227 P C -0.983 176.263 177.300 -0.091 0.000 1.175 227 P CA -0.172 62.872 63.100 -0.093 0.000 0.761 227 P CB 0.352 32.024 31.700 -0.046 0.000 0.794 228 V N -0.195 119.643 119.914 -0.127 0.000 2.888 228 V HA 0.464 4.584 4.120 0.000 0.000 0.309 228 V C -0.455 175.604 176.094 -0.058 0.000 1.114 228 V CA -1.024 61.212 62.300 -0.108 0.000 0.940 228 V CB 2.373 34.040 31.823 -0.260 0.000 1.021 228 V HN 0.397 nan 8.190 nan 0.000 0.426 229 E N 2.713 122.920 120.200 0.013 0.000 2.223 229 E HA 0.288 4.638 4.350 0.000 0.000 0.282 229 E C 0.763 177.412 176.600 0.081 0.000 1.046 229 E CA -0.245 56.181 56.400 0.043 0.000 0.857 229 E CB 1.571 31.302 29.700 0.052 0.000 1.055 229 E HN 0.874 nan 8.360 nan 0.000 0.409 230 L N 4.247 125.518 121.223 0.080 0.000 1.991 230 L HA -0.293 4.047 4.340 0.000 0.000 0.221 230 L C 2.027 178.974 176.870 0.127 0.000 1.079 230 L CA 2.053 56.959 54.840 0.110 0.000 0.778 230 L CB -0.656 41.453 42.059 0.082 0.000 0.893 230 L HN 0.796 nan 8.230 nan 0.000 0.437 231 G N -0.778 108.082 108.800 0.100 0.000 2.679 231 G HA2 -0.348 3.612 3.960 0.000 0.000 0.217 231 G HA3 -0.348 3.612 3.960 0.000 0.000 0.217 231 G C 1.549 176.502 174.900 0.088 0.000 1.267 231 G CA 0.994 46.145 45.100 0.086 0.000 0.799 231 G HN 0.256 nan 8.290 nan 0.000 0.606 232 K N -0.338 120.117 120.400 0.090 0.000 2.097 232 K HA -0.321 3.999 4.320 0.000 0.000 0.214 232 K C 2.180 178.845 176.600 0.109 0.000 1.052 232 K CA 2.334 58.671 56.287 0.083 0.000 0.932 232 K CB -0.459 32.093 32.500 0.087 0.000 0.716 232 K HN 0.549 nan 8.250 nan 0.000 0.455 233 H N 0.456 119.569 119.070 0.071 0.000 2.267 233 H HA -0.073 4.483 4.556 0.000 0.000 0.297 233 H C 2.128 177.518 175.328 0.102 0.000 1.080 233 H CA 2.161 58.279 56.048 0.117 0.000 1.278 233 H CB -0.279 29.522 29.762 0.064 0.000 1.365 233 H HN 0.111 nan 8.280 nan 0.000 0.489 234 L N 0.077 121.333 121.223 0.056 0.000 2.042 234 L HA -0.247 4.093 4.340 0.000 0.000 0.210 234 L C 2.744 179.560 176.870 -0.090 0.000 1.076 234 L CA 1.857 56.649 54.840 -0.079 0.000 0.749 234 L CB -0.582 41.437 42.059 -0.066 0.000 0.893 234 L HN 0.518 nan 8.230 nan 0.000 0.432 235 Q N 0.303 120.071 119.800 -0.052 0.000 1.990 235 Q HA -0.235 4.105 4.340 0.000 0.000 0.200 235 Q C 1.746 177.585 176.000 -0.268 0.000 0.980 235 Q CA 1.977 57.723 55.803 -0.094 0.000 0.832 235 Q CB -0.003 28.713 28.738 -0.037 0.000 0.897 235 Q HN 0.394 nan 8.270 nan 0.000 0.427 236 D N -0.141 120.130 120.400 -0.215 0.000 2.172 236 D HA -0.187 4.453 4.640 0.000 0.000 0.196 236 D C 1.036 176.923 176.300 -0.688 0.000 0.999 236 D CA 1.256 55.026 54.000 -0.383 0.000 0.856 236 D CB -0.174 40.478 40.800 -0.247 0.000 0.934 236 D HN 0.310 nan 8.370 nan 0.000 0.453 237 F N -0.295 119.322 119.950 -0.555 0.000 2.639 237 F HA 0.130 4.657 4.527 0.000 0.000 0.302 237 F C 0.268 175.835 175.800 -0.387 0.000 1.097 237 F CA -0.292 57.415 58.000 -0.488 0.000 1.294 237 F CB -0.264 38.433 39.000 -0.504 0.000 1.027 237 F HN -0.039 nan 8.300 nan 0.000 0.550 238 H N 0.159 119.207 119.070 -0.038 0.000 2.604 238 H HA -0.171 4.385 4.556 0.000 0.000 0.321 238 H C -0.180 175.109 175.328 -0.064 0.000 1.132 238 H CA 0.330 56.350 56.048 -0.046 0.000 1.129 238 H CB -1.798 27.939 29.762 -0.042 0.000 1.526 238 H HN 0.295 nan 8.280 nan 0.000 0.415 239 L N 0.847 122.032 121.223 -0.064 0.000 2.334 239 L HA 0.236 4.576 4.340 0.000 0.000 0.276 239 L C 1.658 178.450 176.870 -0.131 0.000 1.014 239 L CA -0.336 54.406 54.840 -0.165 0.000 0.815 239 L CB 1.625 43.428 42.059 -0.427 0.000 1.268 239 L HN 0.203 nan 8.230 nan 0.000 0.428 240 N N 0.889 119.530 118.700 -0.099 0.000 2.422 240 N HA 0.074 4.814 4.740 0.000 0.000 0.181 240 N C 0.281 175.789 175.510 -0.003 0.000 1.080 240 N CA 0.694 53.731 53.050 -0.021 0.000 0.893 240 N CB 0.733 39.212 38.487 -0.013 0.000 0.973 240 N HN 0.855 nan 8.380 nan 0.000 0.456 241 G N -0.417 108.258 108.800 -0.208 0.000 2.356 241 G HA2 0.182 4.142 3.960 0.000 0.000 0.288 241 G HA3 0.182 4.142 3.960 0.000 0.000 0.288 241 G C -1.910 172.747 174.900 -0.404 0.000 1.302 241 G CA -0.878 44.049 45.100 -0.289 0.000 0.887 241 G HN 0.058 nan 8.290 nan 0.000 0.521 242 F N 0.064 119.973 119.950 -0.069 0.000 2.561 242 F HA 0.714 5.241 4.527 0.000 0.000 0.321 242 F C -0.127 175.824 175.800 0.253 0.000 1.065 242 F CA -0.283 57.801 58.000 0.141 0.000 0.934 242 F CB 2.766 41.761 39.000 -0.008 0.000 1.215 242 F HN 0.372 nan 8.300 nan 0.000 0.471 243 D N 1.309 122.158 120.400 0.750 0.000 3.595 243 D HA 0.175 4.815 4.640 0.000 0.000 0.253 243 D C -1.442 174.885 176.300 0.044 0.000 1.395 243 D CA -0.288 53.947 54.000 0.393 0.000 0.820 243 D CB -0.242 40.730 40.800 0.287 0.000 1.431 243 D HN 0.527 nan 8.370 nan 0.000 0.690 244 H N -0.779 118.483 119.070 0.320 0.000 2.980 244 H HA 0.448 5.004 4.556 0.000 0.000 0.367 244 H C -0.520 174.868 175.328 0.101 0.000 1.206 244 H CA -0.914 55.225 56.048 0.151 0.000 1.126 244 H CB 1.105 30.910 29.762 0.071 0.000 1.838 244 H HN -0.001 nan 8.280 nan 0.000 0.552 245 N N 0.922 119.651 118.700 0.048 0.000 2.434 245 N HA 0.278 5.018 4.740 0.000 0.000 0.272 245 N C -1.473 173.906 175.510 -0.218 0.000 1.040 245 N CA -0.297 52.735 53.050 -0.031 0.000 0.956 245 N CB 0.458 38.831 38.487 -0.189 0.000 1.108 245 N HN 0.240 nan 8.380 nan 0.000 0.481 246 F N 2.256 122.151 119.950 -0.091 0.000 2.404 246 F HA 0.354 4.881 4.527 0.000 0.000 0.339 246 F C 0.312 175.975 175.800 -0.229 0.000 1.105 246 F CA -0.952 56.966 58.000 -0.136 0.000 1.087 246 F CB 0.964 39.898 39.000 -0.110 0.000 1.143 246 F HN 0.347 nan 8.300 nan 0.000 0.491 247 C N 5.309 124.531 119.300 -0.130 0.000 2.322 247 C HA 0.377 4.837 4.460 0.000 0.000 0.343 247 C C 0.410 175.433 174.990 0.054 0.000 1.190 247 C CA -1.089 57.843 59.018 -0.144 0.000 1.704 247 C CB -1.597 25.923 27.740 -0.367 0.000 2.293 247 C HN 0.498 nan 8.230 nan 0.000 0.523 248 L N 3.518 124.820 121.223 0.133 0.000 2.349 248 L HA 0.238 4.578 4.340 0.000 0.000 0.275 248 L C 0.837 177.709 176.870 0.003 0.000 1.115 248 L CA 0.026 54.910 54.840 0.073 0.000 0.820 248 L CB 0.488 42.641 42.059 0.156 0.000 1.135 248 L HN 0.587 nan 8.230 nan 0.000 0.445 249 K N 2.680 123.035 120.400 -0.076 0.000 2.121 249 K HA 0.219 4.539 4.320 0.000 0.000 0.235 249 K C 0.110 176.519 176.600 -0.319 0.000 1.200 249 K CA -0.221 56.000 56.287 -0.109 0.000 1.115 249 K CB 0.081 32.543 32.500 -0.063 0.000 1.474 249 K HN 0.771 nan 8.250 nan 0.000 0.295 250 G N 0.348 108.936 108.800 -0.354 0.000 2.524 250 G HA2 0.346 4.306 3.960 0.000 0.000 0.310 250 G HA3 0.346 4.306 3.960 0.000 0.000 0.310 250 G C -0.508 174.275 174.900 -0.195 0.000 1.279 250 G CA -0.610 44.108 45.100 -0.638 0.000 0.974 250 G HN 0.386 nan 8.290 nan 0.000 0.484 251 S N 0.403 116.040 115.700 -0.106 0.000 2.690 251 S HA 0.440 4.910 4.470 0.000 0.000 0.285 251 S C 0.844 175.525 174.600 0.135 0.000 1.135 251 S CA -0.690 57.522 58.200 0.021 0.000 1.020 251 S CB 1.459 64.678 63.200 0.032 0.000 1.159 251 S HN 0.356 nan 8.310 nan 0.000 0.534 252 K N 0.393 120.855 120.400 0.104 0.000 2.365 252 K HA 0.219 4.539 4.320 0.000 0.000 0.197 252 K C 0.024 176.717 176.600 0.155 0.000 1.042 252 K CA 0.390 56.748 56.287 0.118 0.000 0.987 252 K CB -0.315 32.192 32.500 0.011 0.000 0.779 252 K HN 0.461 nan 8.250 nan 0.000 0.484 253 E N 2.075 122.369 120.200 0.156 0.000 2.437 253 E HA -0.069 4.281 4.350 0.000 0.000 0.263 253 E C 0.039 176.757 176.600 0.196 0.000 1.030 253 E CA -0.049 56.436 56.400 0.142 0.000 0.934 253 E CB 0.298 30.051 29.700 0.088 0.000 0.943 253 E HN 0.078 nan 8.360 nan 0.000 0.444 254 K N 3.807 124.247 120.400 0.066 0.000 2.530 254 K HA -0.080 4.240 4.320 0.000 0.000 0.280 254 K C -0.256 176.328 176.600 -0.026 0.000 1.004 254 K CA 0.407 56.634 56.287 -0.099 0.000 1.071 254 K CB 0.133 32.316 32.500 -0.528 0.000 0.876 254 K HN 0.686 nan 8.250 nan 0.000 0.487 255 H N 2.023 121.143 119.070 0.082 0.000 3.012 255 H HA 0.219 4.776 4.556 0.000 0.000 0.367 255 H C -1.019 174.425 175.328 0.193 0.000 1.211 255 H CA -0.987 55.139 56.048 0.129 0.000 1.139 255 H CB 0.411 30.221 29.762 0.080 0.000 1.838 255 H HN 0.471 nan 8.280 nan 0.000 0.550 256 F N 1.861 121.913 119.950 0.170 0.000 2.608 256 F HA 0.118 4.645 4.527 0.000 0.000 0.380 256 F C 0.836 176.509 175.800 -0.211 0.000 1.083 256 F CA 0.054 57.913 58.000 -0.235 0.000 1.266 256 F CB 0.612 39.492 39.000 -0.199 0.000 1.076 256 F HN 0.725 nan 8.300 nan 0.000 0.574 257 C N 5.123 123.596 119.300 -1.378 0.000 2.426 257 C HA 0.840 5.300 4.460 0.000 0.000 0.318 257 C C 0.583 174.769 174.990 -1.340 0.000 1.451 257 C CA 0.739 59.162 59.018 -0.990 0.000 2.090 257 C CB -0.693 26.682 27.740 -0.608 0.000 2.151 257 C HN 1.051 nan 8.230 nan 0.000 0.608 258 A N 0.265 122.166 122.820 -1.531 0.000 2.599 258 A HA 0.798 5.118 4.320 0.000 0.000 0.290 258 A C -1.134 176.117 177.584 -0.556 0.000 1.101 258 A CA -0.553 50.879 52.037 -1.010 0.000 0.674 258 A CB 0.836 19.408 19.000 -0.714 0.000 1.277 258 A HN 0.599 nan 8.150 nan 0.000 0.419 259 R N 0.605 120.988 120.500 -0.195 0.000 2.538 259 R HA 0.647 4.987 4.340 0.000 0.000 0.292 259 R C -2.219 174.005 176.300 -0.126 0.000 1.008 259 R CA -0.333 55.745 56.100 -0.035 0.000 0.896 259 R CB 1.886 32.263 30.300 0.128 0.000 1.187 259 R HN 0.570 nan 8.270 nan 0.000 0.440 260 V N 4.482 124.343 119.914 -0.089 0.000 2.448 260 V HA 0.405 4.525 4.120 0.000 0.000 0.295 260 V C -0.527 175.634 176.094 0.111 0.000 1.025 260 V CA -0.624 61.649 62.300 -0.044 0.000 0.859 260 V CB 1.447 33.244 31.823 -0.043 0.000 0.988 260 V HN 0.767 nan 8.190 nan 0.000 0.431 261 H N 4.318 123.376 119.070 -0.021 0.000 2.589 261 H HA 0.441 4.997 4.556 0.000 0.000 0.351 261 H C -1.358 173.967 175.328 -0.005 0.000 1.074 261 H CA -0.692 55.354 56.048 -0.004 0.000 1.203 261 H CB 1.528 31.273 29.762 -0.028 0.000 1.558 261 H HN 0.825 nan 8.280 nan 0.000 0.522 262 H N 4.389 123.285 119.070 -0.290 0.000 2.725 262 H HA 0.274 4.830 4.556 0.000 0.000 0.283 262 H C 0.075 175.116 175.328 -0.479 0.000 1.110 262 H CA 0.127 55.897 56.048 -0.464 0.000 1.289 262 H CB 1.173 30.703 29.762 -0.386 0.000 1.400 262 H HN 0.866 nan 8.280 nan 0.000 0.493 263 A N 4.083 126.325 122.820 -0.963 0.000 1.940 263 A HA -0.174 4.147 4.320 0.000 0.000 0.219 263 A C 2.372 179.702 177.584 -0.423 0.000 1.176 263 A CA 1.633 53.282 52.037 -0.647 0.000 0.631 263 A CB -0.541 18.175 19.000 -0.472 0.000 0.814 263 A HN 0.735 nan 8.150 nan 0.000 0.446 264 A N -0.110 122.316 122.820 -0.657 0.000 1.933 264 A HA -0.052 4.268 4.320 0.000 0.000 0.218 264 A C 2.412 179.833 177.584 -0.272 0.000 1.175 264 A CA 2.323 54.102 52.037 -0.430 0.000 0.628 264 A CB -0.598 18.141 19.000 -0.436 0.000 0.814 264 A HN 1.055 nan 8.150 nan 0.000 0.444 265 S N -3.070 112.433 115.700 -0.329 0.000 2.502 265 S HA 0.402 4.873 4.470 0.000 0.000 0.215 265 S C 1.468 176.080 174.600 0.020 0.000 1.009 265 S CA 1.159 59.346 58.200 -0.021 0.000 0.908 265 S CB 0.044 63.371 63.200 0.213 0.000 0.801 265 S HN 1.905 nan 8.310 nan 0.000 0.505 266 G N 1.736 110.523 108.800 -0.022 0.000 2.162 266 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 266 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 266 G C 0.098 175.116 174.900 0.196 0.000 0.976 266 G CA 0.137 45.311 45.100 0.123 0.000 0.655 266 G HN 0.621 nan 8.290 nan 0.000 0.533 267 R N -0.577 120.052 120.500 0.216 0.000 2.543 267 R HA 0.527 4.867 4.340 0.000 0.000 0.277 267 R C -0.222 176.265 176.300 0.312 0.000 1.074 267 R CA -0.053 56.202 56.100 0.258 0.000 1.076 267 R CB 1.347 31.812 30.300 0.275 0.000 0.993 267 R HN 0.132 nan 8.270 nan 0.000 0.459 268 V N 4.168 124.233 119.914 0.251 0.000 2.623 268 V HA 0.284 4.404 4.120 0.000 0.000 0.304 268 V C -1.235 174.923 176.094 0.108 0.000 1.054 268 V CA -0.891 61.509 62.300 0.166 0.000 0.882 268 V CB 1.854 33.700 31.823 0.038 0.000 1.002 268 V HN 0.489 nan 8.190 nan 0.000 0.424 269 L N 4.115 125.346 121.223 0.013 0.000 2.343 269 L HA 0.703 5.043 4.340 0.000 0.000 0.278 269 L C -0.389 176.368 176.870 -0.188 0.000 0.996 269 L CA 0.261 54.951 54.840 -0.251 0.000 0.831 269 L CB 1.530 43.422 42.059 -0.279 0.000 1.232 269 L HN 0.712 nan 8.230 nan 0.000 0.413 270 E N 3.620 123.710 120.200 -0.183 0.000 2.183 270 E HA 0.669 5.019 4.350 0.000 0.000 0.271 270 E C -1.382 175.116 176.600 -0.170 0.000 0.919 270 E CA -0.809 55.540 56.400 -0.086 0.000 0.781 270 E CB 2.422 32.168 29.700 0.076 0.000 1.140 270 E HN 0.488 nan 8.360 nan 0.000 0.402 271 V N 3.718 123.413 119.914 -0.365 0.000 2.588 271 V HA 0.389 4.509 4.120 0.000 0.000 0.304 271 V C -1.245 174.477 176.094 -0.620 0.000 1.042 271 V CA -0.826 61.226 62.300 -0.414 0.000 0.877 271 V CB 0.840 32.406 31.823 -0.429 0.000 0.996 271 V HN 0.587 nan 8.190 nan 0.000 0.425 272 Y N 1.751 121.964 120.300 -0.144 0.000 2.524 272 Y HA 0.816 5.366 4.550 0.000 0.000 0.344 272 Y C 0.427 176.376 175.900 0.082 0.000 1.012 272 Y CA -0.553 57.489 58.100 -0.098 0.000 1.068 272 Y CB 2.514 40.827 38.460 -0.245 0.000 1.249 272 Y HN 0.640 nan 8.280 nan 0.000 0.468 273 T N -1.019 113.578 114.554 0.071 0.000 2.786 273 T HA 0.275 4.625 4.350 0.000 0.000 0.316 273 T C 0.254 174.809 174.700 -0.243 0.000 1.503 273 T CA -0.048 62.093 62.100 0.068 0.000 1.019 273 T CB 1.027 69.849 68.868 -0.077 0.000 1.415 273 T HN 0.737 nan 8.240 nan 0.000 0.496 274 T N -0.198 114.388 114.554 0.053 0.000 3.040 274 T HA 0.287 4.637 4.350 0.000 0.000 0.250 274 T C 0.579 175.452 174.700 0.288 0.000 1.058 274 T CA -0.169 62.015 62.100 0.141 0.000 0.988 274 T CB 0.120 69.137 68.868 0.249 0.000 0.993 274 T HN 0.481 nan 8.240 nan 0.000 0.519 275 Q N 2.025 121.886 119.800 0.101 0.000 2.394 275 Q HA 0.199 4.539 4.340 0.000 0.000 0.248 275 Q C -1.794 174.322 176.000 0.193 0.000 0.992 275 Q CA -1.804 53.982 55.803 -0.028 0.000 0.888 275 Q CB 1.174 29.808 28.738 -0.175 0.000 1.257 275 Q HN 0.171 nan 8.270 nan 0.000 0.462 276 P HA 0.032 nan 4.420 nan 0.000 0.236 276 P C 0.061 177.611 177.300 0.418 0.000 1.177 276 P CA 0.640 63.851 63.100 0.186 0.000 0.773 276 P CB 0.506 32.155 31.700 -0.086 0.000 0.878 277 G N -1.506 107.484 108.800 0.317 0.000 2.645 277 G HA2 0.510 4.471 3.960 0.000 0.000 0.292 277 G HA3 0.510 4.471 3.960 0.000 0.000 0.292 277 G C -2.164 172.825 174.900 0.148 0.000 1.415 277 G CA -0.399 44.877 45.100 0.293 0.000 0.785 277 G HN -0.020 nan 8.290 nan 0.000 0.483 278 V N -0.573 119.416 119.914 0.124 0.000 2.808 278 V HA 0.742 4.862 4.120 0.000 0.000 0.308 278 V C -1.283 174.926 176.094 0.192 0.000 1.099 278 V CA -0.712 61.651 62.300 0.105 0.000 0.920 278 V CB 2.021 33.855 31.823 0.018 0.000 1.014 278 V HN 0.961 nan 8.190 nan 0.000 0.425 279 Q N 4.289 124.199 119.800 0.185 0.000 2.274 279 Q HA 0.499 4.839 4.340 0.000 0.000 0.256 279 Q C -1.537 174.697 176.000 0.389 0.000 0.927 279 Q CA -0.214 55.742 55.803 0.254 0.000 0.939 279 Q CB 1.406 30.232 28.738 0.146 0.000 1.201 279 Q HN 0.683 nan 8.270 nan 0.000 0.426 280 F N 5.759 125.890 119.950 0.303 0.000 2.375 280 F HA 0.403 4.930 4.527 0.000 0.000 0.361 280 F C -1.990 174.056 175.800 0.410 0.000 1.117 280 F CA -1.222 56.936 58.000 0.263 0.000 1.037 280 F CB 0.616 39.699 39.000 0.137 0.000 1.192 280 F HN 0.579 nan 8.300 nan 0.000 0.452 281 Y N 4.915 125.189 120.300 -0.043 0.000 2.326 281 Y HA 0.317 4.867 4.550 0.000 0.000 0.329 281 Y C 0.245 176.054 175.900 -0.151 0.000 0.973 281 Y CA -1.311 56.744 58.100 -0.075 0.000 1.162 281 Y CB 1.550 40.021 38.460 0.019 0.000 1.147 281 Y HN 0.585 nan 8.280 nan 0.000 0.456 282 T N 1.531 115.712 114.554 -0.621 0.000 3.393 282 T HA 0.288 4.638 4.350 0.000 0.000 0.248 282 T C 1.183 175.579 174.700 -0.507 0.000 0.992 282 T CA 0.088 61.860 62.100 -0.546 0.000 0.929 282 T CB -0.954 67.615 68.868 -0.499 0.000 1.065 282 T HN 1.528 nan 8.240 nan 0.000 0.597 283 G N 2.426 110.573 108.800 -1.088 0.000 2.390 283 G HA2 -0.328 3.632 3.960 0.000 0.000 0.299 283 G HA3 -0.328 3.632 3.960 0.000 0.000 0.299 283 G C 0.873 175.754 174.900 -0.032 0.000 1.002 283 G CA 0.272 45.089 45.100 -0.472 0.000 0.979 283 G HN 0.587 nan 8.290 nan 0.000 0.513 284 N N -0.483 118.157 118.700 -0.099 0.000 2.289 284 N HA -0.073 4.667 4.740 0.000 0.000 0.184 284 N C 1.596 177.060 175.510 -0.078 0.000 1.016 284 N CA 1.318 54.367 53.050 -0.002 0.000 0.872 284 N CB -0.255 38.185 38.487 -0.078 0.000 0.973 284 N HN 0.587 nan 8.380 nan 0.000 0.433 285 F N 0.849 121.008 119.950 0.348 0.000 2.789 285 F HA 0.225 4.752 4.527 0.000 0.000 0.300 285 F C 0.857 176.792 175.800 0.224 0.000 1.132 285 F CA -0.342 57.824 58.000 0.276 0.000 1.404 285 F CB 0.038 39.232 39.000 0.323 0.000 1.114 285 F HN -0.170 nan 8.300 nan 0.000 0.584 286 L N 1.276 122.715 121.223 0.360 0.000 2.426 286 L HA 0.064 4.404 4.340 0.000 0.000 0.271 286 L C 0.451 177.438 176.870 0.195 0.000 1.169 286 L CA 0.015 55.025 54.840 0.283 0.000 0.836 286 L CB 0.394 42.606 42.059 0.255 0.000 1.112 286 L HN 0.120 nan 8.230 nan 0.000 0.465 287 D N -0.121 120.388 120.400 0.182 0.000 2.571 287 D HA 0.157 4.797 4.640 0.000 0.000 0.239 287 D C 0.981 177.340 176.300 0.099 0.000 1.267 287 D CA 0.110 54.184 54.000 0.123 0.000 0.823 287 D CB 0.568 41.444 40.800 0.126 0.000 1.056 287 D HN 0.674 nan 8.370 nan 0.000 0.494 288 G N 0.960 109.830 108.800 0.117 0.000 2.225 288 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 288 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 288 G C 0.823 175.758 174.900 0.058 0.000 1.024 288 G CA 0.990 46.138 45.100 0.080 0.000 0.784 288 G HN 0.764 nan 8.290 nan 0.000 0.507 289 T N -2.319 112.285 114.554 0.083 0.000 3.174 289 T HA 0.637 4.988 4.350 0.000 0.000 0.269 289 T C 0.592 175.328 174.700 0.059 0.000 1.017 289 T CA -0.309 61.824 62.100 0.055 0.000 0.899 289 T CB 0.368 69.269 68.868 0.055 0.000 1.077 289 T HN 0.362 nan 8.240 nan 0.000 0.552 290 L N 2.151 123.428 121.223 0.090 0.000 2.317 290 L HA 0.499 4.839 4.340 0.000 0.000 0.281 290 L C 0.183 177.059 176.870 0.010 0.000 1.024 290 L CA -1.174 53.740 54.840 0.123 0.000 0.810 290 L CB 1.847 44.086 42.059 0.300 0.000 1.240 290 L HN 0.199 nan 8.230 nan 0.000 0.427 291 K N 2.555 122.982 120.400 0.045 0.000 2.155 291 K HA 0.272 4.592 4.320 0.000 0.000 0.240 291 K C 0.383 177.023 176.600 0.067 0.000 1.193 291 K CA -0.315 55.967 56.287 -0.010 0.000 1.104 291 K CB 0.009 32.502 32.500 -0.011 0.000 1.558 291 K HN 0.676 nan 8.250 nan 0.000 0.313 292 G N 2.017 110.676 108.800 -0.235 0.000 2.516 292 G HA2 0.066 4.027 3.960 0.000 0.000 0.276 292 G HA3 0.066 4.027 3.960 0.000 0.000 0.276 292 G C -0.563 174.254 174.900 -0.138 0.000 1.390 292 G CA -0.788 44.143 45.100 -0.281 0.000 1.050 292 G HN 0.440 nan 8.290 nan 0.000 0.519 293 K N 0.468 120.815 120.400 -0.088 0.000 2.295 293 K HA 0.079 4.400 4.320 0.000 0.000 0.270 293 K C 0.002 176.571 176.600 -0.052 0.000 1.011 293 K CA -0.146 56.123 56.287 -0.031 0.000 0.953 293 K CB 0.282 32.781 32.500 -0.001 0.000 0.956 293 K HN 0.453 nan 8.250 nan 0.000 0.477 294 N N 1.601 120.285 118.700 -0.027 0.000 2.705 294 N HA -0.197 4.543 4.740 0.000 0.000 0.255 294 N C 0.429 175.901 175.510 -0.062 0.000 1.008 294 N CA 1.193 54.225 53.050 -0.031 0.000 0.742 294 N CB -1.450 37.028 38.487 -0.016 0.000 0.906 294 N HN 1.048 nan 8.380 nan 0.000 0.541 295 G N -1.691 107.064 108.800 -0.075 0.000 2.244 295 G HA2 -0.242 3.719 3.960 0.000 0.000 0.274 295 G HA3 -0.242 3.719 3.960 0.000 0.000 0.274 295 G C 0.454 175.257 174.900 -0.161 0.000 1.002 295 G CA 1.150 46.191 45.100 -0.098 0.000 0.740 295 G HN 1.179 nan 8.290 nan 0.000 0.516 296 A N -0.949 121.733 122.820 -0.231 0.000 2.440 296 A HA 0.632 4.952 4.320 0.000 0.000 0.251 296 A C 0.315 177.513 177.584 -0.643 0.000 1.089 296 A CA 0.328 52.138 52.037 -0.379 0.000 0.779 296 A CB 1.322 20.106 19.000 -0.359 0.000 1.022 296 A HN 1.193 nan 8.150 nan 0.000 0.492 297 V N 3.684 123.281 119.914 -0.528 0.000 2.448 297 V HA 0.379 4.499 4.120 0.000 0.000 0.295 297 V C -1.286 174.582 176.094 -0.376 0.000 1.025 297 V CA -0.402 61.632 62.300 -0.443 0.000 0.859 297 V CB 1.195 32.907 31.823 -0.184 0.000 0.988 297 V HN 0.761 nan 8.190 nan 0.000 0.431 298 Y N 8.177 128.469 120.300 -0.013 0.000 2.518 298 Y HA 0.419 4.969 4.550 0.000 0.000 0.344 298 Y C -1.978 173.956 175.900 0.057 0.000 0.982 298 Y CA -2.549 55.562 58.100 0.019 0.000 1.234 298 Y CB 0.733 39.204 38.460 0.019 0.000 1.114 298 Y HN 0.499 nan 8.280 nan 0.000 0.515 299 P HA 0.112 nan 4.420 nan 0.000 0.278 299 P C -0.635 176.743 177.300 0.131 0.000 1.266 299 P CA -0.993 62.182 63.100 0.124 0.000 0.807 299 P CB 1.111 32.857 31.700 0.076 0.000 1.094 300 K N 0.579 121.014 120.400 0.058 0.000 2.561 300 K HA -0.165 4.155 4.320 0.000 0.000 0.280 300 K C -0.031 176.598 176.600 0.049 0.000 0.975 300 K CA 0.652 56.931 56.287 -0.012 0.000 1.024 300 K CB -0.434 31.944 32.500 -0.203 0.000 0.883 300 K HN 0.513 nan 8.250 nan 0.000 0.496 301 H N 0.218 119.301 119.070 0.021 0.000 3.395 301 H HA -0.182 4.374 4.556 0.000 0.000 0.222 301 H C 1.211 176.569 175.328 0.050 0.000 1.099 301 H CA 1.372 57.425 56.048 0.008 0.000 1.182 301 H CB -2.129 27.636 29.762 0.005 0.000 1.188 301 H HN 0.736 nan 8.280 nan 0.000 0.317 302 S N -0.845 114.977 115.700 0.203 0.000 2.507 302 S HA 0.251 4.721 4.470 0.000 0.000 0.235 302 S C 1.253 175.937 174.600 0.139 0.000 0.988 302 S CA 0.744 59.052 58.200 0.180 0.000 0.944 302 S CB 0.582 63.924 63.200 0.235 0.000 0.762 302 S HN 0.860 nan 8.310 nan 0.000 0.526 303 G N 0.420 109.303 108.800 0.138 0.000 2.703 303 G HA2 0.546 4.507 3.960 0.000 0.000 0.294 303 G HA3 0.546 4.507 3.960 0.000 0.000 0.294 303 G C -1.057 173.906 174.900 0.105 0.000 1.451 303 G CA -1.073 44.089 45.100 0.103 0.000 0.869 303 G HN 0.384 nan 8.290 nan 0.000 0.516 304 F N -0.836 119.154 119.950 0.066 0.000 2.594 304 F HA 0.880 5.408 4.527 0.000 0.000 0.335 304 F C -0.318 175.532 175.800 0.084 0.000 1.058 304 F CA -1.544 56.454 58.000 -0.004 0.000 0.981 304 F CB 1.403 40.462 39.000 0.099 0.000 1.289 304 F HN 0.528 nan 8.300 nan 0.000 0.490 305 C N 1.670 121.104 119.300 0.224 0.000 2.626 305 C HA 0.709 5.169 4.460 0.000 0.000 0.310 305 C C -0.542 174.724 174.990 0.460 0.000 1.191 305 C CA -0.979 58.111 59.018 0.119 0.000 1.517 305 C CB 1.388 28.960 27.740 -0.280 0.000 2.102 305 C HN 0.806 nan 8.230 nan 0.000 0.479 306 L N 2.653 124.137 121.223 0.435 0.000 2.433 306 L HA 0.345 4.685 4.340 0.000 0.000 0.256 306 L C -0.199 176.825 176.870 0.256 0.000 1.063 306 L CA 0.136 55.196 54.840 0.366 0.000 0.922 306 L CB 0.530 42.767 42.059 0.297 0.000 1.238 306 L HN 0.704 nan 8.230 nan 0.000 0.466 307 E N 2.219 122.507 120.200 0.147 0.000 2.001 307 E HA 0.170 4.520 4.350 0.000 0.000 0.279 307 E C -0.009 176.631 176.600 0.067 0.000 1.045 307 E CA -0.431 56.014 56.400 0.075 0.000 0.833 307 E CB 0.716 30.402 29.700 -0.024 0.000 1.077 307 E HN 0.433 nan 8.360 nan 0.000 0.397 308 T N 1.920 116.512 114.554 0.063 0.000 2.870 308 T HA 0.208 4.558 4.350 0.000 0.000 0.300 308 T C 0.047 174.724 174.700 -0.040 0.000 0.989 308 T CA -0.550 61.553 62.100 0.006 0.000 1.139 308 T CB 0.780 69.634 68.868 -0.023 0.000 0.920 308 T HN 0.593 nan 8.240 nan 0.000 0.537 309 Q N 1.377 121.158 119.800 -0.031 0.000 2.869 309 Q HA 0.371 4.711 4.340 0.000 0.000 0.322 309 Q C -1.620 174.374 176.000 -0.009 0.000 0.832 309 Q CA -1.196 54.568 55.803 -0.066 0.000 0.791 309 Q CB 0.733 29.465 28.738 -0.009 0.000 1.412 309 Q HN 0.479 nan 8.270 nan 0.000 0.483 310 N N 0.009 118.697 118.700 -0.021 0.000 2.508 310 N HA 0.293 5.033 4.740 0.000 0.000 0.285 310 N C -0.958 174.659 175.510 0.179 0.000 1.144 310 N CA -0.241 52.810 53.050 0.002 0.000 0.978 310 N CB 0.506 38.959 38.487 -0.057 0.000 1.180 310 N HN 0.486 nan 8.380 nan 0.000 0.484 311 W N 1.875 123.129 121.300 -0.077 0.000 2.209 311 W HA 0.177 4.837 4.660 0.000 0.000 0.344 311 W C -1.824 174.712 176.519 0.027 0.000 1.285 311 W CA -1.738 55.543 57.345 -0.106 0.000 1.267 311 W CB -1.502 27.719 29.460 -0.399 0.000 1.167 311 W HN 0.420 nan 8.180 nan 0.000 0.574 312 P HA -0.076 nan 4.420 nan 0.000 0.268 312 P C 0.368 177.846 177.300 0.297 0.000 1.205 312 P CA 0.578 63.798 63.100 0.199 0.000 0.771 312 P CB 0.404 32.171 31.700 0.112 0.000 0.858 313 D N 1.333 121.826 120.400 0.155 0.000 3.039 313 D HA -0.272 4.368 4.640 0.000 0.000 0.222 313 D C 1.252 177.616 176.300 0.107 0.000 1.179 313 D CA 1.263 55.324 54.000 0.102 0.000 0.880 313 D CB -1.203 39.639 40.800 0.071 0.000 1.115 313 D HN 0.350 nan 8.370 nan 0.000 0.416 314 A N -0.167 122.798 122.820 0.241 0.000 1.927 314 A HA -0.249 4.071 4.320 0.000 0.000 0.220 314 A C 2.525 180.128 177.584 0.030 0.000 1.185 314 A CA 3.036 55.215 52.037 0.237 0.000 0.639 314 A CB -1.127 18.009 19.000 0.226 0.000 0.820 314 A HN 1.078 nan 8.150 nan 0.000 0.451 315 V N -2.128 117.778 119.914 -0.013 0.000 2.794 315 V HA -0.208 3.912 4.120 0.000 0.000 0.260 315 V C 1.186 177.278 176.094 -0.003 0.000 1.103 315 V CA 2.470 64.749 62.300 -0.035 0.000 1.125 315 V CB -0.798 30.944 31.823 -0.136 0.000 0.702 315 V HN 0.576 nan 8.190 nan 0.000 0.494 316 N N -0.351 118.327 118.700 -0.037 0.000 2.171 316 N HA 0.157 4.897 4.740 0.000 0.000 0.212 316 N C 0.083 175.505 175.510 -0.147 0.000 1.184 316 N CA 0.094 53.115 53.050 -0.048 0.000 0.888 316 N CB 0.548 39.023 38.487 -0.021 0.000 1.038 316 N HN 0.615 nan 8.380 nan 0.000 0.517 317 Q N 0.953 120.603 119.800 -0.250 0.000 2.523 317 Q HA 0.278 4.618 4.340 0.000 0.000 0.251 317 Q C -1.865 173.959 176.000 -0.294 0.000 1.033 317 Q CA -1.531 53.986 55.803 -0.475 0.000 0.746 317 Q CB 2.118 30.100 28.738 -1.260 0.000 1.189 317 Q HN 0.038 nan 8.270 nan 0.000 0.508 318 P HA -0.162 nan 4.420 nan 0.000 0.217 318 P C 0.807 178.103 177.300 -0.007 0.000 1.148 318 P CA 1.257 64.322 63.100 -0.058 0.000 0.828 318 P CB 0.276 31.953 31.700 -0.039 0.000 0.783 319 R N -1.868 118.636 120.500 0.006 0.000 2.280 319 R HA 0.094 4.435 4.340 0.000 0.000 0.207 319 R C 1.204 177.675 176.300 0.286 0.000 1.043 319 R CA 0.036 56.216 56.100 0.133 0.000 1.006 319 R CB -0.395 30.011 30.300 0.177 0.000 0.885 319 R HN 0.281 nan 8.270 nan 0.000 0.467 320 F N 1.925 121.861 119.950 -0.023 0.000 2.435 320 F HA 0.129 4.656 4.527 0.000 0.000 0.316 320 F C -1.449 174.145 175.800 -0.343 0.000 1.220 320 F CA -2.534 55.368 58.000 -0.163 0.000 1.241 320 F CB 0.132 39.127 39.000 -0.008 0.000 1.234 320 F HN -0.196 nan 8.300 nan 0.000 0.569 321 P HA 0.080 nan 4.420 nan 0.000 0.271 321 P C -2.513 174.684 177.300 -0.173 0.000 1.216 321 P CA -1.150 61.716 63.100 -0.390 0.000 0.776 321 P CB -0.289 31.053 31.700 -0.597 0.000 0.881 322 P HA -0.043 nan 4.420 nan 0.000 0.265 322 P C 0.417 177.705 177.300 -0.020 0.000 1.193 322 P CA 0.271 63.348 63.100 -0.037 0.000 0.765 322 P CB 0.313 32.001 31.700 -0.020 0.000 0.823 323 V N 0.429 120.340 119.914 -0.006 0.000 3.477 323 V HA 0.221 4.341 4.120 0.000 0.000 0.297 323 V C 0.823 176.918 176.094 0.001 0.000 1.433 323 V CA 0.007 62.308 62.300 0.002 0.000 1.052 323 V CB -0.619 31.182 31.823 -0.037 0.000 0.895 323 V HN 0.270 nan 8.190 nan 0.000 0.438 324 L N 2.155 123.384 121.223 0.009 0.000 2.349 324 L HA 0.487 4.827 4.340 0.000 0.000 0.275 324 L C -0.404 176.489 176.870 0.040 0.000 1.115 324 L CA -0.364 54.483 54.840 0.011 0.000 0.820 324 L CB 1.609 43.681 42.059 0.022 0.000 1.135 324 L HN 0.221 nan 8.230 nan 0.000 0.445 325 L N 4.859 126.100 121.223 0.031 0.000 2.313 325 L HA 0.488 4.828 4.340 0.000 0.000 0.283 325 L C -0.309 176.587 176.870 0.043 0.000 1.013 325 L CA -0.026 54.850 54.840 0.060 0.000 0.816 325 L CB 1.091 43.183 42.059 0.056 0.000 1.236 325 L HN 0.491 nan 8.230 nan 0.000 0.419 326 R N 4.750 125.281 120.500 0.052 0.000 2.720 326 R HA 0.586 4.927 4.340 0.000 0.000 0.272 326 R C -2.426 173.904 176.300 0.049 0.000 0.991 326 R CA -1.953 54.173 56.100 0.045 0.000 1.010 326 R CB 0.933 31.258 30.300 0.042 0.000 1.141 326 R HN 0.449 nan 8.270 nan 0.000 0.494 327 P HA 0.015 nan 4.420 nan 0.000 0.269 327 P C 0.580 177.907 177.300 0.045 0.000 1.209 327 P CA 0.670 63.798 63.100 0.046 0.000 0.776 327 P CB 0.705 32.429 31.700 0.040 0.000 0.876 328 G N 1.626 110.455 108.800 0.048 0.000 2.399 328 G HA2 -0.182 3.779 3.960 0.000 0.000 0.216 328 G HA3 -0.182 3.779 3.960 0.000 0.000 0.216 328 G C -0.042 174.884 174.900 0.045 0.000 1.096 328 G CA 0.025 45.150 45.100 0.041 0.000 0.650 328 G HN 0.630 nan 8.290 nan 0.000 0.512 329 E N 0.816 121.047 120.200 0.053 0.000 2.254 329 E HA 0.754 5.104 4.350 0.000 0.000 0.261 329 E C -0.437 176.214 176.600 0.084 0.000 1.051 329 E CA -0.808 55.627 56.400 0.057 0.000 0.902 329 E CB 1.699 31.431 29.700 0.053 0.000 1.168 329 E HN 0.342 nan 8.360 nan 0.000 0.423 330 E N 0.357 120.607 120.200 0.082 0.000 2.248 330 E HA 0.170 4.520 4.350 0.000 0.000 0.267 330 E C -1.881 174.807 176.600 0.146 0.000 0.877 330 E CA -0.856 55.617 56.400 0.123 0.000 0.759 330 E CB 1.491 31.241 29.700 0.083 0.000 1.182 330 E HN 0.505 nan 8.360 nan 0.000 0.418 331 Y N 3.169 123.514 120.300 0.075 0.000 2.327 331 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 331 Y C -0.982 174.967 175.900 0.082 0.000 1.035 331 Y CA -0.065 58.083 58.100 0.079 0.000 1.165 331 Y CB 0.966 39.496 38.460 0.117 0.000 1.181 331 Y HN 0.393 nan 8.280 nan 0.000 0.494 332 D N 4.867 125.028 120.400 -0.399 0.000 2.613 332 D HA 0.252 4.892 4.640 0.000 0.000 0.230 332 D C -1.781 174.183 176.300 -0.560 0.000 1.365 332 D CA -0.368 53.457 54.000 -0.293 0.000 0.976 332 D CB 0.410 41.107 40.800 -0.171 0.000 1.415 332 D HN 0.674 nan 8.370 nan 0.000 0.589 333 H N 1.467 120.414 119.070 -0.204 0.000 2.851 333 H HA 0.658 5.214 4.556 0.000 0.000 0.372 333 H C -0.781 174.537 175.328 -0.017 0.000 1.158 333 H CA -0.335 55.629 56.048 -0.140 0.000 1.159 333 H CB 2.397 32.023 29.762 -0.225 0.000 1.757 333 H HN 0.248 nan 8.280 nan 0.000 0.546 334 T N 1.729 116.313 114.554 0.051 0.000 2.933 334 T HA 0.384 4.734 4.350 0.000 0.000 0.305 334 T C -0.473 174.027 174.700 -0.334 0.000 1.092 334 T CA -0.610 61.334 62.100 -0.259 0.000 1.008 334 T CB 2.052 70.537 68.868 -0.638 0.000 1.102 334 T HN 0.462 nan 8.240 nan 0.000 0.469 335 T N 2.368 116.678 114.554 -0.407 0.000 2.861 335 T HA 0.479 4.830 4.350 0.000 0.000 0.287 335 T C -1.144 173.266 174.700 -0.482 0.000 1.003 335 T CA -0.672 61.239 62.100 -0.314 0.000 0.977 335 T CB 1.006 69.743 68.868 -0.219 0.000 0.996 335 T HN 0.427 nan 8.240 nan 0.000 0.448 336 W N 3.108 124.251 121.300 -0.261 0.000 2.376 336 W HA 0.470 5.130 4.660 0.000 0.000 0.312 336 W C -1.195 175.149 176.519 -0.292 0.000 1.060 336 W CA -0.985 56.276 57.345 -0.140 0.000 1.221 336 W CB 0.786 30.248 29.460 0.003 0.000 1.281 336 W HN 0.592 nan 8.180 nan 0.000 0.456 337 F N 2.810 122.895 119.950 0.225 0.000 2.311 337 F HA 0.250 4.777 4.527 0.000 0.000 0.371 337 F C 0.575 176.359 175.800 -0.025 0.000 1.083 337 F CA -0.602 57.412 58.000 0.025 0.000 1.113 337 F CB 0.929 39.997 39.000 0.114 0.000 1.349 337 F HN 0.013 nan 8.300 nan 0.000 0.470 338 K N 4.502 124.920 120.400 0.030 0.000 2.264 338 K HA 0.404 4.724 4.320 0.000 0.000 0.277 338 K C -1.165 175.345 176.600 -0.151 0.000 1.067 338 K CA -0.362 55.958 56.287 0.054 0.000 0.900 338 K CB 0.612 33.206 32.500 0.157 0.000 1.124 338 K HN 0.364 nan 8.250 nan 0.000 0.469 339 F N 1.803 121.845 119.950 0.154 0.000 2.399 339 F HA 0.269 4.797 4.527 0.001 0.000 0.334 339 F C 0.849 176.703 175.800 0.089 0.000 1.097 339 F CA 0.128 58.197 58.000 0.116 0.000 1.076 339 F CB 1.760 40.828 39.000 0.114 0.000 1.162 339 F HN 0.580 nan 8.300 nan 0.000 0.495 340 S N 0.940 116.790 115.700 0.250 0.000 2.757 340 S HA 0.824 5.294 4.470 0.000 0.000 0.285 340 S C -1.706 172.974 174.600 0.133 0.000 1.196 340 S CA -0.907 57.384 58.200 0.152 0.000 0.856 340 S CB 1.662 64.912 63.200 0.082 0.000 1.212 340 S HN 0.340 nan 8.310 nan 0.000 0.516 341 V N 0.571 120.533 119.914 0.079 0.000 2.709 341 V HA 0.916 5.036 4.120 0.000 0.000 0.308 341 V C 0.071 176.176 176.094 0.018 0.000 1.062 341 V CA 0.217 62.557 62.300 0.067 0.000 0.901 341 V CB 1.222 33.082 31.823 0.062 0.000 1.003 341 V HN 1.440 nan 8.190 nan 0.000 0.425 342 A N 0.000 122.825 122.820 0.008 0.000 2.254 342 A HA 0.000 4.320 4.320 0.000 0.000 0.244 342 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 342 A CB 0.000 18.866 19.000 -0.223 0.000 0.831 342 A HN 0.000 nan 8.150 nan 0.000 0.486