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 1n8k_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV ITGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 T N -1.399 113.132 114.554 -0.038 0.000 2.971 2 T HA 0.562 4.911 4.350 -0.002 0.000 0.252 2 T C 0.967 175.626 174.700 -0.068 0.000 1.022 2 T CA 0.476 62.532 62.100 -0.073 0.000 0.980 2 T CB -0.189 68.602 68.868 -0.128 0.000 1.044 2 T HN 1.538 nan 8.240 nan 0.000 0.501 3 A N 1.079 123.872 122.820 -0.045 0.000 2.540 3 A HA 0.499 4.818 4.320 -0.002 0.000 0.239 3 A C 1.793 179.352 177.584 -0.040 0.000 1.061 3 A CA 0.468 52.481 52.037 -0.039 0.000 0.758 3 A CB -1.127 17.858 19.000 -0.025 0.000 0.991 3 A HN 1.523 nan 8.150 nan 0.000 0.502 4 G N 1.663 110.437 108.800 -0.043 0.000 2.179 4 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.260 4 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.260 4 G C 0.234 175.109 174.900 -0.042 0.000 0.977 4 G CA 0.983 46.059 45.100 -0.040 0.000 0.641 4 G HN 0.900 nan 8.290 nan 0.000 0.533 5 K N -0.039 120.330 120.400 -0.053 0.000 2.208 5 K HA 0.651 4.970 4.320 -0.002 0.000 0.247 5 K C 0.333 176.892 176.600 -0.067 0.000 0.953 5 K CA -1.017 55.238 56.287 -0.053 0.000 0.837 5 K CB 2.699 35.167 32.500 -0.053 0.000 1.131 5 K HN 0.014 nan 8.250 nan 0.000 0.431 6 V N 3.203 123.085 119.914 -0.053 0.000 2.599 6 V HA 0.014 4.132 4.120 -0.002 0.000 0.300 6 V C 0.348 176.395 176.094 -0.080 0.000 1.034 6 V CA 0.305 62.573 62.300 -0.054 0.000 1.115 6 V CB -0.051 31.756 31.823 -0.026 0.000 0.934 6 V HN 0.550 nan 8.190 nan 0.000 0.485 7 I N 5.558 126.060 120.570 -0.114 0.000 2.359 7 I HA 0.358 4.527 4.170 -0.002 0.000 0.294 7 I C 0.267 176.345 176.117 -0.065 0.000 0.987 7 I CA -0.513 60.688 61.300 -0.164 0.000 1.225 7 I CB 1.253 39.015 38.000 -0.397 0.000 1.366 7 I HN 0.542 nan 8.210 nan 0.000 0.466 8 K N 6.195 126.576 120.400 -0.030 0.000 2.234 8 K HA 0.544 4.862 4.320 -0.002 0.000 0.277 8 K C -0.747 175.890 176.600 0.061 0.000 1.038 8 K CA -0.466 55.840 56.287 0.031 0.000 0.888 8 K CB 1.329 33.851 32.500 0.036 0.000 1.091 8 K HN 0.773 nan 8.250 nan 0.000 0.467 9 C N -0.024 119.343 119.300 0.111 0.000 3.340 9 C HA 0.523 4.982 4.460 -0.002 0.000 0.333 9 C C -0.896 174.197 174.990 0.172 0.000 1.464 9 C CA -1.302 57.816 59.018 0.168 0.000 1.337 9 C CB 1.065 28.972 27.740 0.278 0.000 1.740 9 C HN 0.835 nan 8.230 nan 0.000 0.450 10 K N 0.943 121.465 120.400 0.203 0.000 2.205 10 K HA 0.694 5.013 4.320 -0.002 0.000 0.279 10 K C -0.241 176.535 176.600 0.293 0.000 1.027 10 K CA 0.249 56.682 56.287 0.244 0.000 0.932 10 K CB 1.080 33.759 32.500 0.298 0.000 1.032 10 K HN 1.140 nan 8.250 nan 0.000 0.466 11 A N 2.095 125.090 122.820 0.291 0.000 2.594 11 A HA 0.732 5.051 4.320 -0.002 0.000 0.291 11 A C -1.655 176.109 177.584 0.300 0.000 1.105 11 A CA -0.816 51.412 52.037 0.317 0.000 0.694 11 A CB 1.681 20.719 19.000 0.064 0.000 1.291 11 A HN 0.695 nan 8.150 nan 0.000 0.410 12 A N 0.748 123.771 122.820 0.338 0.000 2.280 12 A HA 0.600 4.919 4.320 -0.002 0.000 0.320 12 A C -0.565 177.085 177.584 0.111 0.000 1.366 12 A CA -0.336 51.767 52.037 0.110 0.000 0.938 12 A CB -0.058 18.852 19.000 -0.150 0.000 1.157 12 A HN 1.125 nan 8.150 nan 0.000 0.536 13 V N 3.458 123.380 119.914 0.013 0.000 2.439 13 V HA 0.301 4.420 4.120 -0.002 0.000 0.282 13 V C -0.193 175.790 176.094 -0.186 0.000 1.039 13 V CA -0.483 61.686 62.300 -0.220 0.000 0.913 13 V CB 1.404 32.884 31.823 -0.571 0.000 0.983 13 V HN 0.771 nan 8.190 nan 0.000 0.460 14 L N 4.620 125.723 121.223 -0.200 0.000 2.264 14 L HA 0.411 4.750 4.340 -0.002 0.000 0.287 14 L C 0.029 176.749 176.870 -0.250 0.000 1.039 14 L CA 0.310 55.010 54.840 -0.233 0.000 0.829 14 L CB 0.728 42.644 42.059 -0.239 0.000 1.211 14 L HN 0.734 nan 8.230 nan 0.000 0.427 15 W N 2.467 123.727 121.300 -0.067 0.000 2.576 15 W HA 0.202 4.861 4.660 -0.002 0.000 0.270 15 W C 0.567 177.059 176.519 -0.045 0.000 1.255 15 W CA -0.067 57.257 57.345 -0.034 0.000 1.314 15 W CB 0.474 29.916 29.460 -0.030 0.000 1.101 15 W HN 0.417 nan 8.180 nan 0.000 0.595 16 E N -0.381 119.892 120.200 0.121 0.000 2.392 16 E HA 0.088 4.437 4.350 -0.002 0.000 0.279 16 E C -0.817 175.754 176.600 -0.047 0.000 0.964 16 E CA -0.803 55.623 56.400 0.044 0.000 0.777 16 E CB 2.003 31.731 29.700 0.046 0.000 1.249 16 E HN -0.019 nan 8.360 nan 0.000 0.449 17 E N 2.032 122.203 120.200 -0.049 0.000 2.418 17 E HA 0.045 4.394 4.350 -0.002 0.000 0.261 17 E C -0.645 175.903 176.600 -0.088 0.000 1.070 17 E CA -0.244 56.108 56.400 -0.080 0.000 0.931 17 E CB 0.462 30.132 29.700 -0.050 0.000 0.954 17 E HN 0.457 nan 8.360 nan 0.000 0.439 18 K N 0.393 120.725 120.400 -0.113 0.000 3.069 18 K HA -0.167 4.152 4.320 -0.002 0.000 0.267 18 K C -0.781 175.751 176.600 -0.112 0.000 1.082 18 K CA 0.860 57.088 56.287 -0.099 0.000 0.782 18 K CB -0.984 31.483 32.500 -0.055 0.000 1.230 18 K HN 0.485 nan 8.250 nan 0.000 0.488 19 K N -0.171 120.128 120.400 -0.168 0.000 2.395 19 K HA 0.463 4.782 4.320 -0.002 0.000 0.247 19 K C -2.607 173.835 176.600 -0.263 0.000 0.973 19 K CA -2.227 53.967 56.287 -0.156 0.000 0.828 19 K CB 1.350 33.792 32.500 -0.097 0.000 1.272 19 K HN -0.252 nan 8.250 nan 0.000 0.439 20 P HA 0.072 nan 4.420 nan 0.000 0.269 20 P C -0.410 176.728 177.300 -0.270 0.000 1.217 20 P CA 0.009 62.983 63.100 -0.211 0.000 0.783 20 P CB 0.193 31.846 31.700 -0.079 0.000 0.898 21 F N -0.108 119.728 119.950 -0.190 0.000 2.518 21 F HA 0.136 4.662 4.527 -0.002 0.000 0.359 21 F C 1.520 177.265 175.800 -0.092 0.000 1.118 21 F CA 0.560 58.455 58.000 -0.174 0.000 1.287 21 F CB 0.214 39.046 39.000 -0.280 0.000 1.132 21 F HN 0.095 nan 8.300 nan 0.000 0.587 22 S N 4.250 120.045 115.700 0.157 0.000 2.422 22 S HA 0.466 4.935 4.470 -0.002 0.000 0.308 22 S C -0.432 174.233 174.600 0.109 0.000 1.097 22 S CA -0.804 57.492 58.200 0.159 0.000 1.099 22 S CB -0.138 63.266 63.200 0.339 0.000 0.976 22 S HN 0.403 nan 8.310 nan 0.000 0.471 23 I N 6.261 126.857 120.570 0.042 0.000 2.308 23 I HA 0.321 4.490 4.170 -0.002 0.000 0.293 23 I C 0.439 176.599 176.117 0.072 0.000 1.078 23 I CA 0.065 61.368 61.300 0.004 0.000 1.292 23 I CB -0.193 37.741 38.000 -0.110 0.000 1.423 23 I HN 0.786 nan 8.210 nan 0.000 0.493 24 E N 4.488 124.758 120.200 0.116 0.000 2.454 24 E HA 0.406 4.755 4.350 -0.002 0.000 0.279 24 E C -1.150 175.532 176.600 0.136 0.000 1.029 24 E CA -1.013 55.465 56.400 0.130 0.000 0.831 24 E CB 1.495 31.292 29.700 0.162 0.000 1.405 24 E HN 0.383 nan 8.360 nan 0.000 0.463 25 E N 1.008 121.284 120.200 0.126 0.000 2.344 25 E HA 0.288 4.637 4.350 -0.002 0.000 0.270 25 E C -0.433 176.238 176.600 0.119 0.000 1.021 25 E CA -0.593 55.879 56.400 0.119 0.000 0.887 25 E CB 1.139 30.899 29.700 0.100 0.000 0.997 25 E HN 0.432 nan 8.360 nan 0.000 0.429 26 V N 0.819 120.801 119.914 0.114 0.000 3.046 26 V HA 0.562 4.681 4.120 -0.002 0.000 0.316 26 V C -0.683 175.484 176.094 0.121 0.000 1.104 26 V CA -0.930 61.437 62.300 0.111 0.000 1.006 26 V CB 1.887 33.757 31.823 0.078 0.000 1.058 26 V HN 0.690 nan 8.190 nan 0.000 0.440 27 E N 1.160 121.437 120.200 0.128 0.000 2.151 27 E HA 0.627 4.975 4.350 -0.002 0.000 0.275 27 E C -1.378 175.307 176.600 0.142 0.000 0.936 27 E CA -0.725 55.737 56.400 0.104 0.000 0.777 27 E CB 2.261 32.004 29.700 0.073 0.000 1.108 27 E HN 0.617 nan 8.360 nan 0.000 0.401 28 V N 2.711 122.684 119.914 0.098 0.000 2.357 28 V HA 0.391 4.510 4.120 -0.002 0.000 0.284 28 V C 0.310 176.386 176.094 -0.029 0.000 1.018 28 V CA -0.784 61.553 62.300 0.063 0.000 0.841 28 V CB 1.108 32.995 31.823 0.107 0.000 0.991 28 V HN 0.803 nan 8.190 nan 0.000 0.437 29 A N 8.421 131.206 122.820 -0.060 0.000 2.406 29 A HA 0.633 4.952 4.320 -0.002 0.000 0.243 29 A C -2.084 175.457 177.584 -0.071 0.000 1.082 29 A CA -0.982 51.020 52.037 -0.059 0.000 0.786 29 A CB -0.130 18.836 19.000 -0.058 0.000 1.029 29 A HN 0.640 nan 8.150 nan 0.000 0.495 30 P HA 0.238 nan 4.420 nan 0.000 0.272 30 P C -2.709 174.558 177.300 -0.056 0.000 1.230 30 P CA -1.325 61.739 63.100 -0.059 0.000 0.788 30 P CB -0.327 31.342 31.700 -0.052 0.000 0.949 31 P HA 0.144 nan 4.420 nan 0.000 0.276 31 P C -0.055 177.215 177.300 -0.051 0.000 1.230 31 P CA 0.187 63.258 63.100 -0.049 0.000 0.776 31 P CB 0.884 32.561 31.700 -0.039 0.000 0.888 32 K N 1.549 121.919 120.400 -0.050 0.000 2.440 32 K HA 0.489 4.808 4.320 -0.002 0.000 0.252 32 K C 0.562 177.126 176.600 -0.060 0.000 1.044 32 K CA -0.717 55.541 56.287 -0.048 0.000 0.962 32 K CB 0.206 32.683 32.500 -0.038 0.000 1.269 32 K HN 0.487 nan 8.250 nan 0.000 0.505 33 A N 1.368 124.149 122.820 -0.066 0.000 2.540 33 A HA -0.029 4.290 4.320 -0.002 0.000 0.239 33 A C -0.011 177.530 177.584 -0.072 0.000 1.061 33 A CA 0.320 52.270 52.037 -0.145 0.000 0.758 33 A CB -0.541 18.404 19.000 -0.093 0.000 0.991 33 A HN 0.891 nan 8.150 nan 0.000 0.502 34 H N -0.290 118.763 119.070 -0.028 0.000 2.899 34 H HA -0.131 4.424 4.556 -0.002 0.000 0.282 34 H C -0.057 175.250 175.328 -0.035 0.000 1.198 34 H CA 1.572 57.602 56.048 -0.030 0.000 1.140 34 H CB -1.619 28.125 29.762 -0.031 0.000 1.317 34 H HN 0.898 nan 8.280 nan 0.000 0.375 35 E N -0.085 120.122 120.200 0.012 0.000 2.299 35 E HA 0.702 5.050 4.350 -0.002 0.000 0.265 35 E C -0.268 176.325 176.600 -0.013 0.000 0.911 35 E CA -1.058 55.340 56.400 -0.004 0.000 0.789 35 E CB 2.967 32.651 29.700 -0.026 0.000 1.246 35 E HN -0.028 nan 8.360 nan 0.000 0.427 36 V N 1.562 121.471 119.914 -0.007 0.000 2.577 36 V HA 0.389 4.507 4.120 -0.002 0.000 0.303 36 V C -0.593 175.505 176.094 0.008 0.000 1.042 36 V CA -0.787 61.513 62.300 -0.000 0.000 0.872 36 V CB 1.788 33.614 31.823 0.005 0.000 0.998 36 V HN 0.541 nan 8.190 nan 0.000 0.423 37 R N 4.289 124.799 120.500 0.017 0.000 2.294 37 R HA 0.760 5.099 4.340 -0.002 0.000 0.319 37 R C -1.278 175.067 176.300 0.076 0.000 0.984 37 R CA -0.425 55.704 56.100 0.047 0.000 0.861 37 R CB 1.050 31.373 30.300 0.038 0.000 1.104 37 R HN 0.726 nan 8.270 nan 0.000 0.451 38 I N 3.718 124.337 120.570 0.081 0.000 2.465 38 I HA 0.272 4.441 4.170 -0.002 0.000 0.291 38 I C -0.282 175.793 176.117 -0.070 0.000 1.014 38 I CA -0.854 60.454 61.300 0.014 0.000 1.093 38 I CB 2.038 40.021 38.000 -0.027 0.000 1.267 38 I HN 0.459 nan 8.210 nan 0.000 0.431 39 K N 6.922 127.206 120.400 -0.193 0.000 2.316 39 K HA 0.336 4.654 4.320 -0.002 0.000 0.289 39 K C -0.407 175.893 176.600 -0.500 0.000 1.070 39 K CA -0.672 55.246 56.287 -0.614 0.000 0.928 39 K CB 0.577 32.786 32.500 -0.485 0.000 1.039 39 K HN 0.440 nan 8.250 nan 0.000 0.480 40 M N 3.787 122.962 119.600 -0.708 0.000 2.245 40 M HA 0.015 4.494 4.480 -0.002 0.000 0.344 40 M C 0.783 176.769 176.300 -0.523 0.000 1.170 40 M CA 0.139 55.008 55.300 -0.717 0.000 1.135 40 M CB 1.111 32.929 32.600 -1.304 0.000 1.574 40 M HN 0.473 nan 8.290 nan 0.000 0.452 41 V N 0.973 120.787 119.914 -0.166 0.000 3.090 41 V HA 0.451 4.570 4.120 -0.002 0.000 0.237 41 V C 0.369 176.623 176.094 0.266 0.000 1.209 41 V CA 0.761 63.092 62.300 0.051 0.000 1.209 41 V CB 0.807 32.633 31.823 0.005 0.000 0.971 41 V HN 0.916 nan 8.190 nan 0.000 0.477 42 A N -0.887 122.073 122.820 0.232 0.000 2.574 42 A HA 0.745 5.064 4.320 -0.002 0.000 0.297 42 A C -0.755 176.972 177.584 0.237 0.000 1.062 42 A CA -0.126 52.047 52.037 0.226 0.000 0.686 42 A CB 2.088 21.147 19.000 0.099 0.000 1.285 42 A HN 0.032 nan 8.150 nan 0.000 0.403 43 T N 0.418 115.113 114.554 0.236 0.000 2.952 43 T HA 0.639 4.988 4.350 -0.002 0.000 0.305 43 T C 0.160 174.956 174.700 0.160 0.000 1.064 43 T CA 0.358 62.598 62.100 0.233 0.000 1.008 43 T CB 1.150 70.267 68.868 0.416 0.000 1.078 43 T HN 1.653 nan 8.240 nan 0.000 0.459 44 G N 2.912 111.772 108.800 0.100 0.000 2.476 44 G HA2 0.637 4.596 3.960 -0.002 0.000 0.286 44 G HA3 0.637 4.596 3.960 -0.002 0.000 0.286 44 G C -0.471 174.467 174.900 0.064 0.000 1.177 44 G CA -0.703 44.424 45.100 0.045 0.000 0.870 44 G HN 0.833 nan 8.290 nan 0.000 0.528 45 I N 0.774 121.320 120.570 -0.040 0.000 2.307 45 I HA 0.204 4.373 4.170 -0.002 0.000 0.289 45 I C 0.229 176.265 176.117 -0.135 0.000 1.021 45 I CA -0.422 60.791 61.300 -0.145 0.000 1.224 45 I CB 1.071 38.770 38.000 -0.501 0.000 1.376 45 I HN 0.349 nan 8.210 nan 0.000 0.470 46 C N 6.331 125.605 119.300 -0.044 0.000 2.366 46 C HA 0.371 4.830 4.460 -0.002 0.000 0.345 46 C C 1.988 176.985 174.990 0.012 0.000 1.209 46 C CA -0.625 58.397 59.018 0.007 0.000 2.050 46 C CB 1.265 29.057 27.740 0.086 0.000 2.359 46 C HN 0.955 nan 8.230 nan 0.000 0.527 47 R N 2.339 122.809 120.500 -0.051 0.000 2.170 47 R HA -0.075 4.264 4.340 -0.002 0.000 0.242 47 R C 2.078 178.188 176.300 -0.317 0.000 1.145 47 R CA 2.412 58.408 56.100 -0.174 0.000 0.984 47 R CB -0.597 29.584 30.300 -0.199 0.000 0.869 47 R HN 0.840 nan 8.270 nan 0.000 0.455 48 S N 0.679 116.305 115.700 -0.122 0.000 2.399 48 S HA -0.106 4.363 4.470 -0.002 0.000 0.231 48 S C 1.132 175.829 174.600 0.162 0.000 1.022 48 S CA 1.322 59.509 58.200 -0.021 0.000 0.983 48 S CB -0.250 62.959 63.200 0.015 0.000 0.803 48 S HN 0.453 nan 8.310 nan 0.000 0.480 49 D N 1.251 121.833 120.400 0.304 0.000 2.144 49 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 49 D C 1.603 178.158 176.300 0.425 0.000 0.984 49 D CA 1.150 55.374 54.000 0.374 0.000 0.834 49 D CB -0.395 40.795 40.800 0.651 0.000 0.955 49 D HN 0.378 nan 8.370 nan 0.000 0.465 50 D N -0.097 120.579 120.400 0.461 0.000 2.178 50 D HA -0.167 4.472 4.640 -0.002 0.000 0.202 50 D C 1.820 178.268 176.300 0.247 0.000 0.974 50 D CA 0.946 55.191 54.000 0.408 0.000 0.841 50 D CB 0.077 41.076 40.800 0.331 0.000 0.953 50 D HN 0.123 nan 8.370 nan 0.000 0.478 51 H N -0.611 118.550 119.070 0.152 0.000 2.421 51 H HA -0.038 4.516 4.556 -0.002 0.000 0.298 51 H C 2.243 177.591 175.328 0.034 0.000 1.087 51 H CA 0.835 56.933 56.048 0.084 0.000 1.330 51 H CB -0.458 29.355 29.762 0.084 0.000 1.388 51 H HN 0.131 nan 8.280 nan 0.000 0.526 52 V N 0.177 120.162 119.914 0.118 0.000 2.307 52 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 52 V C 2.675 178.736 176.094 -0.055 0.000 1.045 52 V CA 1.345 63.625 62.300 -0.034 0.000 1.024 52 V CB -0.676 30.994 31.823 -0.256 0.000 0.651 52 V HN 0.206 nan 8.190 nan 0.000 0.449 53 V N 1.129 121.006 119.914 -0.061 0.000 2.332 53 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 53 V C 2.554 178.610 176.094 -0.065 0.000 1.055 53 V CA 2.374 64.586 62.300 -0.146 0.000 1.038 53 V CB -0.930 30.758 31.823 -0.225 0.000 0.651 53 V HN 0.754 nan 8.190 nan 0.000 0.450 54 S N -0.289 115.422 115.700 0.018 0.000 2.527 54 S HA 0.227 4.696 4.470 -0.002 0.000 0.222 54 S C 1.719 176.326 174.600 0.012 0.000 0.985 54 S CA 0.805 59.023 58.200 0.029 0.000 0.921 54 S CB 0.403 63.655 63.200 0.087 0.000 0.772 54 S HN 1.235 nan 8.310 nan 0.000 0.529 55 G N 0.470 109.274 108.800 0.006 0.000 2.162 55 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.260 55 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.260 55 G C 0.773 175.667 174.900 -0.009 0.000 0.976 55 G CA 0.658 45.755 45.100 -0.004 0.000 0.655 55 G HN 0.504 nan 8.290 nan 0.000 0.533 56 T N -0.681 113.864 114.554 -0.014 0.000 2.788 56 T HA 0.046 4.395 4.350 -0.002 0.000 0.268 56 T C 0.882 175.534 174.700 -0.080 0.000 1.044 56 T CA 1.582 63.620 62.100 -0.103 0.000 1.139 56 T CB 0.038 68.737 68.868 -0.281 0.000 0.867 56 T HN 0.523 nan 8.240 nan 0.000 0.454 57 L N 2.132 123.363 121.223 0.013 0.000 2.316 57 L HA 0.512 4.851 4.340 -0.002 0.000 0.280 57 L C -0.853 176.055 176.870 0.064 0.000 1.006 57 L CA -0.758 54.120 54.840 0.064 0.000 0.836 57 L CB 1.285 43.446 42.059 0.170 0.000 1.221 57 L HN -0.168 nan 8.230 nan 0.000 0.418 58 V N 4.548 124.491 119.914 0.047 0.000 2.461 58 V HA 0.593 4.712 4.120 -0.002 0.000 0.275 58 V C 0.397 176.528 176.094 0.062 0.000 1.047 58 V CA -0.006 62.315 62.300 0.035 0.000 0.955 58 V CB 1.155 32.987 31.823 0.016 0.000 0.988 58 V HN 0.898 nan 8.190 nan 0.000 0.471 59 T N 6.031 120.611 114.554 0.043 0.000 2.889 59 T HA 0.500 4.849 4.350 -0.002 0.000 0.315 59 T C -2.958 171.712 174.700 -0.050 0.000 1.291 59 T CA -1.270 60.864 62.100 0.055 0.000 1.028 59 T CB 2.147 71.143 68.868 0.213 0.000 1.235 59 T HN 0.425 nan 8.240 nan 0.000 0.491 60 P HA 0.351 nan 4.420 nan 0.000 0.265 60 P C -0.903 176.184 177.300 -0.355 0.000 1.193 60 P CA -0.090 62.765 63.100 -0.408 0.000 0.765 60 P CB 0.282 31.462 31.700 -0.867 0.000 0.823 61 L N 4.663 125.799 121.223 -0.145 0.000 2.322 61 L HA 0.586 4.925 4.340 -0.002 0.000 0.269 61 L C -1.937 175.061 176.870 0.213 0.000 1.012 61 L CA -2.383 52.478 54.840 0.036 0.000 0.815 61 L CB 1.560 43.629 42.059 0.016 0.000 1.295 61 L HN 0.255 nan 8.230 nan 0.000 0.438 62 P HA 0.237 nan 4.420 nan 0.000 0.274 62 P C -1.095 176.233 177.300 0.046 0.000 1.237 62 P CA -0.247 62.875 63.100 0.036 0.000 0.793 62 P CB 2.260 33.873 31.700 -0.146 0.000 0.977 63 V N 1.949 121.806 119.914 -0.096 0.000 3.012 63 V HA 0.392 4.510 4.120 -0.002 0.000 0.307 63 V C -0.774 175.248 176.094 -0.120 0.000 1.166 63 V CA -1.046 61.236 62.300 -0.031 0.000 0.974 63 V CB 2.200 34.028 31.823 0.008 0.000 1.040 63 V HN 0.343 nan 8.190 nan 0.000 0.428 64 I N 5.744 126.228 120.570 -0.143 0.000 2.291 64 I HA 0.558 4.727 4.170 -0.002 0.000 0.290 64 I C 0.822 176.926 176.117 -0.021 0.000 1.050 64 I CA 0.056 61.261 61.300 -0.158 0.000 1.245 64 I CB 1.236 38.932 38.000 -0.507 0.000 1.405 64 I HN 0.811 nan 8.210 nan 0.000 0.478 65 A N 4.978 127.799 122.820 0.001 0.000 2.445 65 A HA 0.851 5.170 4.320 -0.002 0.000 0.270 65 A C 0.611 177.853 177.584 -0.571 0.000 1.495 65 A CA 0.184 52.099 52.037 -0.204 0.000 0.840 65 A CB -0.102 18.763 19.000 -0.224 0.000 1.472 65 A HN 0.987 nan 8.150 nan 0.000 0.541 66 G N -1.872 106.372 108.800 -0.926 0.000 3.190 66 G HA2 0.239 4.198 3.960 -0.002 0.000 0.686 66 G HA3 0.239 4.198 3.960 -0.002 0.000 0.686 66 G C -0.271 174.538 174.900 -0.151 0.000 1.033 66 G CA 0.390 44.740 45.100 -1.250 0.000 0.797 66 G HN 2.250 nan 8.290 nan 0.000 0.567 67 H N 0.073 119.060 119.070 -0.138 0.000 3.726 67 H HA 0.286 4.840 4.556 -0.002 0.000 0.262 67 H C 0.168 175.528 175.328 0.053 0.000 1.181 67 H CA 0.496 56.532 56.048 -0.021 0.000 1.143 67 H CB 0.711 30.404 29.762 -0.115 0.000 1.627 67 H HN 0.625 nan 8.280 nan 0.000 0.750 68 E N 1.593 121.578 120.200 -0.357 0.000 2.101 68 E HA 0.638 4.987 4.350 -0.002 0.000 0.260 68 E C -1.157 175.433 176.600 -0.015 0.000 0.897 68 E CA -0.574 55.740 56.400 -0.144 0.000 0.744 68 E CB 0.881 30.436 29.700 -0.241 0.000 1.140 68 E HN 0.497 nan 8.360 nan 0.000 0.419 69 A N 2.708 125.551 122.820 0.038 0.000 2.581 69 A HA 0.904 5.222 4.320 -0.002 0.000 0.290 69 A C -1.647 175.961 177.584 0.040 0.000 1.119 69 A CA -0.216 51.854 52.037 0.055 0.000 0.670 69 A CB 1.589 20.624 19.000 0.058 0.000 1.280 69 A HN 0.613 nan 8.150 nan 0.000 0.425 70 A N -0.863 121.975 122.820 0.030 0.000 2.549 70 A HA 0.975 5.294 4.320 -0.002 0.000 0.297 70 A C -0.080 177.489 177.584 -0.025 0.000 1.061 70 A CA 0.112 52.153 52.037 0.007 0.000 0.690 70 A CB 1.441 20.447 19.000 0.010 0.000 1.287 70 A HN 2.571 nan 8.150 nan 0.000 0.402 71 G N -0.435 108.339 108.800 -0.043 0.000 2.650 71 G HA2 0.606 4.564 3.960 -0.002 0.000 0.310 71 G HA3 0.606 4.564 3.960 -0.002 0.000 0.310 71 G C -1.707 173.157 174.900 -0.061 0.000 1.270 71 G CA -0.504 44.546 45.100 -0.084 0.000 0.810 71 G HN 0.810 nan 8.290 nan 0.000 0.493 72 I N 0.659 121.182 120.570 -0.078 0.000 2.466 72 I HA 0.335 4.504 4.170 -0.002 0.000 0.289 72 I C -0.090 176.008 176.117 -0.030 0.000 1.026 72 I CA -1.023 60.250 61.300 -0.044 0.000 1.078 72 I CB 2.298 40.275 38.000 -0.039 0.000 1.249 72 I HN 0.158 nan 8.210 nan 0.000 0.429 73 V N 5.947 125.856 119.914 -0.009 0.000 2.540 73 V HA -0.040 4.079 4.120 -0.002 0.000 0.297 73 V C 1.329 177.440 176.094 0.028 0.000 1.024 73 V CA 0.391 62.697 62.300 0.009 0.000 1.105 73 V CB 0.736 32.563 31.823 0.007 0.000 0.938 73 V HN 0.867 nan 8.190 nan 0.000 0.482 74 E N 3.412 123.648 120.200 0.061 0.000 2.166 74 E HA 0.014 4.363 4.350 -0.002 0.000 0.192 74 E C 0.663 177.290 176.600 0.044 0.000 0.967 74 E CA 1.071 57.524 56.400 0.088 0.000 0.840 74 E CB 0.769 30.590 29.700 0.202 0.000 0.795 74 E HN 0.853 nan 8.360 nan 0.000 0.470 75 S N -0.243 115.474 115.700 0.029 0.000 2.587 75 S HA 0.555 5.024 4.470 -0.002 0.000 0.269 75 S C -0.503 174.095 174.600 -0.004 0.000 1.154 75 S CA -0.907 57.295 58.200 0.004 0.000 0.824 75 S CB 1.015 64.209 63.200 -0.010 0.000 1.118 75 S HN 0.255 nan 8.310 nan 0.000 0.462 76 I N -0.814 119.746 120.570 -0.016 0.000 2.689 76 I HA 0.917 5.085 4.170 -0.002 0.000 0.299 76 I C 0.352 176.443 176.117 -0.044 0.000 1.059 76 I CA -1.026 60.258 61.300 -0.025 0.000 1.055 76 I CB 1.622 39.608 38.000 -0.022 0.000 1.243 76 I HN 0.874 nan 8.210 nan 0.000 0.425 77 G N 2.834 111.599 108.800 -0.058 0.000 2.616 77 G HA2 0.227 4.186 3.960 -0.002 0.000 0.268 77 G HA3 0.227 4.186 3.960 -0.002 0.000 0.268 77 G C -0.540 174.283 174.900 -0.129 0.000 1.213 77 G CA -0.547 44.502 45.100 -0.086 0.000 0.926 77 G HN 0.894 nan 8.290 nan 0.000 0.523 78 E N -0.800 119.308 120.200 -0.152 0.000 2.452 78 E HA 0.317 4.666 4.350 -0.002 0.000 0.261 78 E C 1.376 177.760 176.600 -0.361 0.000 0.987 78 E CA 1.209 57.495 56.400 -0.190 0.000 0.926 78 E CB 0.048 29.654 29.700 -0.156 0.000 0.934 78 E HN 1.023 nan 8.360 nan 0.000 0.452 79 G N 2.560 111.194 108.800 -0.277 0.000 2.176 79 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.253 79 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.253 79 G C 0.158 174.970 174.900 -0.148 0.000 0.979 79 G CA 0.078 44.989 45.100 -0.315 0.000 0.641 79 G HN 0.530 nan 8.290 nan 0.000 0.530 80 V N 1.906 121.750 119.914 -0.117 0.000 2.572 80 V HA 0.473 4.592 4.120 -0.002 0.000 0.291 80 V C 1.593 177.693 176.094 0.011 0.000 1.039 80 V CA 1.407 63.706 62.300 -0.002 0.000 1.055 80 V CB 1.282 33.095 31.823 -0.018 0.000 0.969 80 V HN 0.784 nan 8.190 nan 0.000 0.482 81 T N -1.448 113.128 114.554 0.036 0.000 3.004 81 T HA -0.008 4.341 4.350 -0.002 0.000 0.266 81 T C 1.179 175.891 174.700 0.020 0.000 0.986 81 T CA 0.500 62.614 62.100 0.025 0.000 0.902 81 T CB 0.230 69.118 68.868 0.033 0.000 1.118 81 T HN 0.704 nan 8.240 nan 0.000 0.522 82 T N 0.406 114.973 114.554 0.021 0.000 3.023 82 T HA 0.490 4.839 4.350 -0.002 0.000 0.253 82 T C 0.485 175.192 174.700 0.012 0.000 1.038 82 T CA 0.339 62.449 62.100 0.016 0.000 0.962 82 T CB -0.071 68.807 68.868 0.017 0.000 1.018 82 T HN 0.616 nan 8.240 nan 0.000 0.521 83 V N -1.917 118.003 119.914 0.010 0.000 3.159 83 V HA 0.832 4.951 4.120 -0.002 0.000 0.308 83 V C -1.445 174.652 176.094 0.004 0.000 1.190 83 V CA -1.659 60.645 62.300 0.007 0.000 1.037 83 V CB 2.255 34.082 31.823 0.006 0.000 1.060 83 V HN 0.226 nan 8.190 nan 0.000 0.437 84 R N 0.970 121.472 120.500 0.003 0.000 2.808 84 R HA 0.640 4.979 4.340 -0.002 0.000 0.272 84 R C -3.024 173.277 176.300 0.002 0.000 0.995 84 R CA -2.082 54.018 56.100 0.001 0.000 0.917 84 R CB 2.445 32.745 30.300 0.001 0.000 1.217 84 R HN 0.517 nan 8.270 nan 0.000 0.471 85 P HA -0.020 nan 4.420 nan 0.000 0.262 85 P C 0.475 177.779 177.300 0.007 0.000 1.182 85 P CA 1.178 64.282 63.100 0.007 0.000 0.761 85 P CB 0.508 32.212 31.700 0.006 0.000 0.795 86 G N 1.923 110.727 108.800 0.008 0.000 2.213 86 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.236 86 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.236 86 G C -0.025 174.876 174.900 0.002 0.000 0.991 86 G CA -0.336 44.767 45.100 0.006 0.000 0.629 86 G HN 0.496 nan 8.290 nan 0.000 0.517 87 D N 1.466 121.867 120.400 0.002 0.000 2.382 87 D HA 0.409 5.048 4.640 -0.002 0.000 0.245 87 D C 0.790 177.089 176.300 -0.002 0.000 1.120 87 D CA 0.246 54.247 54.000 0.001 0.000 0.890 87 D CB 0.724 41.525 40.800 0.003 0.000 1.201 87 D HN 0.340 nan 8.370 nan 0.000 0.433 88 K N 0.639 121.039 120.400 -0.000 0.000 2.298 88 K HA 0.394 4.713 4.320 -0.002 0.000 0.280 88 K C -0.200 176.400 176.600 0.001 0.000 1.032 88 K CA -0.513 55.773 56.287 -0.002 0.000 0.958 88 K CB 0.986 33.488 32.500 0.003 0.000 0.978 88 K HN 0.266 nan 8.250 nan 0.000 0.472 89 V N -0.043 119.869 119.914 -0.003 0.000 3.114 89 V HA 0.592 4.711 4.120 -0.002 0.000 0.308 89 V C -0.793 175.303 176.094 0.003 0.000 1.168 89 V CA -1.124 61.176 62.300 0.001 0.000 1.015 89 V CB 1.747 33.569 31.823 -0.002 0.000 1.050 89 V HN 0.615 nan 8.190 nan 0.000 0.433 90 I N 2.899 123.476 120.570 0.011 0.000 2.389 90 I HA 0.530 4.698 4.170 -0.002 0.000 0.288 90 I C -2.562 173.561 176.117 0.011 0.000 0.999 90 I CA -2.159 59.153 61.300 0.019 0.000 1.129 90 I CB 2.737 40.760 38.000 0.039 0.000 1.288 90 I HN 0.494 nan 8.210 nan 0.000 0.444 91 P HA 0.202 nan 4.420 nan 0.000 0.271 91 P C -1.029 176.265 177.300 -0.010 0.000 1.218 91 P CA -0.121 62.986 63.100 0.012 0.000 0.780 91 P CB 0.532 32.254 31.700 0.037 0.000 0.901 92 L N 3.716 124.902 121.223 -0.062 0.000 2.295 92 L HA 0.355 4.694 4.340 -0.002 0.000 0.281 92 L C 1.262 178.016 176.870 -0.194 0.000 1.018 92 L CA -0.616 54.099 54.840 -0.207 0.000 0.841 92 L CB 0.608 42.539 42.059 -0.212 0.000 1.218 92 L HN 0.426 nan 8.230 nan 0.000 0.424 93 F N 0.222 120.038 119.950 -0.222 0.000 2.407 93 F HA 0.073 4.598 4.527 -0.002 0.000 0.299 93 F C 0.772 176.460 175.800 -0.187 0.000 1.097 93 F CA -0.017 57.870 58.000 -0.187 0.000 1.422 93 F CB -0.368 38.541 39.000 -0.152 0.000 1.067 93 F HN 0.240 nan 8.300 nan 0.000 0.539 94 T N 4.550 118.638 114.554 -0.777 0.000 2.756 94 T HA 0.355 4.704 4.350 -0.002 0.000 0.290 94 T C -2.470 172.046 174.700 -0.308 0.000 0.985 94 T CA -1.486 60.354 62.100 -0.434 0.000 0.955 94 T CB 1.559 70.140 68.868 -0.478 0.000 0.930 94 T HN -0.077 nan 8.240 nan 0.000 0.451 95 P HA 0.201 nan 4.420 nan 0.000 0.275 95 P C -0.771 176.467 177.300 -0.104 0.000 1.266 95 P CA -0.592 62.425 63.100 -0.139 0.000 0.793 95 P CB 0.704 32.334 31.700 -0.116 0.000 1.074 96 Q N 0.077 119.834 119.800 -0.071 0.000 2.616 96 Q HA 0.255 4.593 4.340 -0.002 0.000 0.250 96 Q C 0.657 176.633 176.000 -0.040 0.000 0.991 96 Q CA -0.491 55.289 55.803 -0.039 0.000 0.707 96 Q CB 0.111 28.844 28.738 -0.009 0.000 1.247 96 Q HN 0.616 nan 8.270 nan 0.000 0.491 97 C N 1.026 120.296 119.300 -0.050 0.000 2.446 97 C HA 0.350 4.809 4.460 -0.002 0.000 0.279 97 C C 1.678 176.645 174.990 -0.038 0.000 1.366 97 C CA 0.818 59.804 59.018 -0.053 0.000 1.763 97 C CB -1.039 26.661 27.740 -0.066 0.000 1.929 97 C HN 1.058 nan 8.230 nan 0.000 0.509 98 G N 0.766 109.552 108.800 -0.023 0.000 2.184 98 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.264 98 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.264 98 G C 0.895 175.787 174.900 -0.013 0.000 0.975 98 G CA 0.907 46.001 45.100 -0.011 0.000 0.642 98 G HN 0.648 nan 8.290 nan 0.000 0.536 99 K N -0.577 119.809 120.400 -0.024 0.000 2.399 99 K HA 0.268 4.587 4.320 -0.002 0.000 0.196 99 K C 1.808 178.397 176.600 -0.019 0.000 1.117 99 K CA 0.498 56.771 56.287 -0.024 0.000 0.965 99 K CB 0.460 32.939 32.500 -0.036 0.000 0.983 99 K HN 0.694 nan 8.250 nan 0.000 0.531 100 C N 0.277 119.563 119.300 -0.023 0.000 2.563 100 C HA 0.334 4.793 4.460 -0.002 0.000 0.358 100 C C 1.714 176.704 174.990 -0.000 0.000 1.336 100 C CA -0.813 58.191 59.018 -0.022 0.000 2.454 100 C CB 0.869 28.583 27.740 -0.042 0.000 2.448 100 C HN 0.366 nan 8.230 nan 0.000 0.670 101 R N 0.232 120.735 120.500 0.004 0.000 2.105 101 R HA -0.074 4.264 4.340 -0.002 0.000 0.239 101 R C 2.041 178.375 176.300 0.057 0.000 1.135 101 R CA 1.641 57.760 56.100 0.031 0.000 0.967 101 R CB -0.418 29.896 30.300 0.023 0.000 0.861 101 R HN 0.777 nan 8.270 nan 0.000 0.442 102 V N -0.174 119.755 119.914 0.026 0.000 2.323 102 V HA -0.275 3.844 4.120 -0.002 0.000 0.244 102 V C 2.392 178.527 176.094 0.069 0.000 1.041 102 V CA 1.485 63.805 62.300 0.035 0.000 1.025 102 V CB -0.365 31.459 31.823 0.002 0.000 0.656 102 V HN 0.458 nan 8.190 nan 0.000 0.451 103 C N -0.006 119.317 119.300 0.038 0.000 2.422 103 C HA -0.142 4.317 4.460 -0.002 0.000 0.279 103 C C 2.645 177.670 174.990 0.059 0.000 1.305 103 C CA 0.980 60.023 59.018 0.042 0.000 1.757 103 C CB -1.042 26.706 27.740 0.012 0.000 1.962 103 C HN 0.530 nan 8.230 nan 0.000 0.499 104 K N -0.766 119.670 120.400 0.060 0.000 2.432 104 K HA -0.032 4.287 4.320 -0.002 0.000 0.196 104 K C 0.880 177.524 176.600 0.073 0.000 1.038 104 K CA 0.224 56.542 56.287 0.053 0.000 0.986 104 K CB -0.126 32.395 32.500 0.035 0.000 0.782 104 K HN 0.615 nan 8.250 nan 0.000 0.485 105 H N 1.262 120.341 119.070 0.014 0.000 2.610 105 H HA 0.052 4.607 4.556 -0.002 0.000 0.336 105 H C -1.990 173.351 175.328 0.021 0.000 1.087 105 H CA -1.824 54.234 56.048 0.017 0.000 1.405 105 H CB 1.646 31.419 29.762 0.019 0.000 1.460 105 H HN -0.150 nan 8.280 nan 0.000 0.538 106 P HA -0.109 nan 4.420 nan 0.000 0.220 106 P C 0.783 178.160 177.300 0.128 0.000 1.148 106 P CA 1.058 64.148 63.100 -0.018 0.000 0.803 106 P CB 0.582 32.219 31.700 -0.105 0.000 0.782 107 E N -0.630 119.781 120.200 0.351 0.000 2.201 107 E HA 0.130 4.479 4.350 -0.002 0.000 0.193 107 E C 1.429 178.130 176.600 0.167 0.000 0.957 107 E CA 0.359 56.904 56.400 0.240 0.000 0.858 107 E CB -0.795 29.045 29.700 0.234 0.000 0.816 107 E HN 0.115 nan 8.360 nan 0.000 0.475 108 G N 2.433 111.348 108.800 0.191 0.000 2.491 108 G HA2 0.126 4.085 3.960 -0.002 0.000 0.242 108 G HA3 0.126 4.085 3.960 -0.002 0.000 0.242 108 G C 0.579 175.536 174.900 0.096 0.000 1.266 108 G CA -0.041 45.090 45.100 0.052 0.000 0.844 108 G HN 0.208 nan 8.290 nan 0.000 0.571 109 N N 0.213 118.977 118.700 0.107 0.000 2.075 109 N HA 0.005 4.743 4.740 -0.002 0.000 0.226 109 N C -0.112 175.508 175.510 0.184 0.000 1.343 109 N CA -0.414 52.719 53.050 0.138 0.000 0.881 109 N CB 0.324 38.907 38.487 0.159 0.000 1.100 109 N HN 0.301 nan 8.380 nan 0.000 0.495 110 F N 3.571 123.519 119.950 -0.005 0.000 2.605 110 F HA 0.348 4.874 4.527 -0.002 0.000 0.352 110 F C 0.526 176.310 175.800 -0.026 0.000 1.236 110 F CA -1.630 56.361 58.000 -0.016 0.000 1.267 110 F CB -0.679 38.312 39.000 -0.014 0.000 1.632 110 F HN 0.113 nan 8.300 nan 0.000 0.639 111 C N 5.814 125.040 119.300 -0.124 0.000 2.563 111 C HA -0.009 4.450 4.460 -0.002 0.000 0.411 111 C C 2.037 176.835 174.990 -0.321 0.000 1.386 111 C CA -0.292 58.623 59.018 -0.173 0.000 1.703 111 C CB -0.696 26.968 27.740 -0.127 0.000 2.596 111 C HN 0.900 nan 8.230 nan 0.000 0.605 112 L N 4.248 125.338 121.223 -0.222 0.000 2.450 112 L HA -0.058 4.281 4.340 -0.002 0.000 0.224 112 L C 2.172 178.912 176.870 -0.216 0.000 1.149 112 L CA 1.084 55.787 54.840 -0.228 0.000 0.816 112 L CB -0.470 41.510 42.059 -0.133 0.000 0.932 112 L HN 0.699 nan 8.230 nan 0.000 0.449 113 K N 0.666 120.950 120.400 -0.193 0.000 2.444 113 K HA 0.046 4.365 4.320 -0.002 0.000 0.193 113 K C 0.278 176.771 176.600 -0.180 0.000 1.024 113 K CA -0.088 56.105 56.287 -0.157 0.000 1.077 113 K CB -0.698 31.730 32.500 -0.120 0.000 0.833 113 K HN 0.505 nan 8.250 nan 0.000 0.517 114 N N 0.711 119.246 118.700 -0.274 0.000 2.381 114 N HA -0.098 4.640 4.740 -0.002 0.000 0.241 114 N C 0.053 175.465 175.510 -0.165 0.000 1.279 114 N CA 0.121 53.017 53.050 -0.256 0.000 0.896 114 N CB 0.532 38.735 38.487 -0.474 0.000 1.118 114 N HN -0.212 nan 8.380 nan 0.000 0.438 115 D N -0.065 120.282 120.400 -0.089 0.000 2.501 115 D HA 0.119 4.758 4.640 -0.002 0.000 0.226 115 D C 0.458 176.753 176.300 -0.008 0.000 1.198 115 D CA -0.286 53.686 54.000 -0.046 0.000 0.830 115 D CB -0.012 40.766 40.800 -0.038 0.000 1.014 115 D HN 0.546 nan 8.370 nan 0.000 0.496 116 L N -0.666 120.587 121.223 0.049 0.000 2.221 116 L HA 0.229 4.568 4.340 -0.002 0.000 0.202 116 L C 1.952 178.922 176.870 0.167 0.000 1.074 116 L CA 1.139 56.062 54.840 0.138 0.000 0.795 116 L CB -0.444 41.790 42.059 0.292 0.000 0.960 116 L HN -0.112 nan 8.230 nan 0.000 0.458 117 S N -0.145 115.676 115.700 0.201 0.000 2.348 117 S HA 0.010 4.479 4.470 -0.002 0.000 0.221 117 S C 0.984 175.633 174.600 0.082 0.000 1.033 117 S CA 1.484 59.788 58.200 0.173 0.000 1.010 117 S CB -0.175 63.108 63.200 0.138 0.000 0.891 117 S HN 0.347 nan 8.310 nan 0.000 0.442 118 M N 1.605 121.233 119.600 0.046 0.000 2.353 118 M HA 0.289 4.768 4.480 -0.002 0.000 0.218 118 M C -3.046 173.269 176.300 0.024 0.000 1.044 118 M CA -1.468 53.849 55.300 0.028 0.000 0.615 118 M CB 1.408 34.016 32.600 0.013 0.000 1.531 118 M HN -0.095 nan 8.290 nan 0.000 0.378 119 P HA 0.182 nan 4.420 nan 0.000 0.267 119 P C 0.019 177.338 177.300 0.031 0.000 1.209 119 P CA 0.141 63.265 63.100 0.040 0.000 0.763 119 P CB 0.759 32.499 31.700 0.068 0.000 0.816 120 R N 2.144 122.669 120.500 0.041 0.000 2.254 120 R HA 0.240 4.579 4.340 -0.002 0.000 0.193 120 R C 1.201 177.573 176.300 0.119 0.000 0.929 120 R CA 0.367 56.503 56.100 0.059 0.000 1.038 120 R CB -0.060 30.273 30.300 0.056 0.000 1.009 120 R HN 0.692 nan 8.270 nan 0.000 0.512 121 G N 2.412 111.297 108.800 0.142 0.000 2.246 121 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.273 121 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.273 121 G C 0.113 175.226 174.900 0.355 0.000 1.055 121 G CA 0.762 46.024 45.100 0.271 0.000 0.851 121 G HN 0.476 nan 8.290 nan 0.000 0.500 122 T N -3.489 111.166 114.554 0.168 0.000 2.831 122 T HA 0.802 5.151 4.350 -0.002 0.000 0.287 122 T C 0.704 175.278 174.700 -0.209 0.000 1.070 122 T CA -1.146 60.969 62.100 0.025 0.000 1.010 122 T CB 1.554 70.439 68.868 0.028 0.000 1.264 122 T HN 0.153 nan 8.240 nan 0.000 0.532 123 M N 1.472 120.845 119.600 -0.379 0.000 2.167 123 M HA 0.200 4.679 4.480 -0.002 0.000 0.300 123 M C 1.741 177.952 176.300 -0.149 0.000 1.171 123 M CA -0.194 54.919 55.300 -0.312 0.000 1.171 123 M CB 0.068 32.494 32.600 -0.290 0.000 1.396 123 M HN 0.720 nan 8.290 nan 0.000 0.466 124 Q N 1.186 120.916 119.800 -0.116 0.000 2.197 124 Q HA -0.189 4.150 4.340 -0.002 0.000 0.207 124 Q C 1.047 177.009 176.000 -0.063 0.000 0.984 124 Q CA 1.838 57.594 55.803 -0.079 0.000 0.869 124 Q CB -0.508 28.188 28.738 -0.070 0.000 0.906 124 Q HN 0.741 nan 8.270 nan 0.000 0.426 125 D N -1.273 119.089 120.400 -0.064 0.000 2.363 125 D HA 0.021 4.660 4.640 -0.002 0.000 0.226 125 D C 1.022 177.300 176.300 -0.036 0.000 1.020 125 D CA 0.844 54.817 54.000 -0.044 0.000 0.892 125 D CB -0.253 40.524 40.800 -0.037 0.000 0.900 125 D HN 0.281 nan 8.370 nan 0.000 0.531 126 G N -0.154 108.622 108.800 -0.040 0.000 2.159 126 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.256 126 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.256 126 G C 0.414 175.309 174.900 -0.008 0.000 0.977 126 G CA 0.726 45.816 45.100 -0.016 0.000 0.652 126 G HN 0.864 nan 8.290 nan 0.000 0.531 127 T N -2.567 111.966 114.554 -0.034 0.000 2.926 127 T HA 0.782 5.130 4.350 -0.002 0.000 0.289 127 T C -0.075 174.604 174.700 -0.034 0.000 1.054 127 T CA 0.297 62.385 62.100 -0.021 0.000 1.015 127 T CB 2.224 71.079 68.868 -0.022 0.000 1.167 127 T HN 1.154 nan 8.240 nan 0.000 0.526 128 S N -0.780 114.937 115.700 0.028 0.000 2.537 128 S HA 0.468 4.937 4.470 -0.002 0.000 0.301 128 S C 0.600 175.254 174.600 0.090 0.000 1.092 128 S CA -0.952 57.338 58.200 0.150 0.000 1.048 128 S CB 0.985 64.296 63.200 0.186 0.000 1.053 128 S HN 0.653 nan 8.310 nan 0.000 0.501 129 R N 1.878 122.451 120.500 0.121 0.000 2.334 129 R HA 0.226 4.565 4.340 -0.002 0.000 0.216 129 R C -0.944 175.190 176.300 -0.277 0.000 0.905 129 R CA 0.235 56.233 56.100 -0.170 0.000 1.064 129 R CB -0.350 29.779 30.300 -0.285 0.000 1.046 129 R HN 0.506 nan 8.270 nan 0.000 0.508 130 F N 0.547 120.513 119.950 0.027 0.000 2.469 130 F HA 0.346 4.871 4.527 -0.002 0.000 0.332 130 F C 0.759 176.544 175.800 -0.024 0.000 1.103 130 F CA -0.946 57.027 58.000 -0.046 0.000 0.979 130 F CB 1.839 40.749 39.000 -0.150 0.000 1.137 130 F HN -0.203 nan 8.300 nan 0.000 0.463 131 T N -0.860 113.817 114.554 0.206 0.000 2.906 131 T HA 0.661 5.010 4.350 -0.002 0.000 0.295 131 T C -1.354 173.422 174.700 0.127 0.000 1.061 131 T CA -0.883 61.297 62.100 0.133 0.000 1.000 131 T CB 1.576 70.505 68.868 0.101 0.000 1.103 131 T HN 0.833 nan 8.240 nan 0.000 0.486 132 C N 3.362 122.747 119.300 0.142 0.000 2.607 132 C HA 0.667 5.126 4.460 -0.002 0.000 0.350 132 C C 0.452 175.606 174.990 0.274 0.000 1.101 132 C CA -0.468 58.665 59.018 0.191 0.000 1.282 132 C CB -0.214 27.618 27.740 0.155 0.000 1.825 132 C HN 1.183 nan 8.230 nan 0.000 0.460 133 R N 4.005 124.625 120.500 0.200 0.000 3.516 133 R HA -0.185 4.154 4.340 -0.002 0.000 0.271 133 R C 1.144 177.516 176.300 0.121 0.000 1.098 133 R CA 1.125 57.312 56.100 0.145 0.000 0.732 133 R CB -1.924 28.457 30.300 0.134 0.000 1.152 133 R HN 2.106 nan 8.270 nan 0.000 0.455 134 G N -0.501 108.366 108.800 0.112 0.000 2.162 134 G HA2 -0.377 3.581 3.960 -0.002 0.000 0.260 134 G HA3 -0.377 3.581 3.960 -0.002 0.000 0.260 134 G C 0.013 174.973 174.900 0.100 0.000 0.976 134 G CA 0.948 46.100 45.100 0.088 0.000 0.655 134 G HN 0.404 nan 8.290 nan 0.000 0.533 135 K N 0.939 121.427 120.400 0.146 0.000 2.207 135 K HA 0.547 4.866 4.320 -0.002 0.000 0.255 135 K C -2.611 174.059 176.600 0.117 0.000 0.941 135 K CA -2.232 54.145 56.287 0.148 0.000 0.825 135 K CB 2.355 35.001 32.500 0.243 0.000 1.119 135 K HN -0.032 nan 8.250 nan 0.000 0.430 136 P HA 0.126 nan 4.420 nan 0.000 0.271 136 P C -0.690 176.595 177.300 -0.025 0.000 1.216 136 P CA -0.127 62.988 63.100 0.025 0.000 0.776 136 P CB 0.500 32.191 31.700 -0.016 0.000 0.881 137 I N 2.808 123.372 120.570 -0.011 0.000 2.474 137 I HA 0.293 4.462 4.170 -0.002 0.000 0.294 137 I C 0.806 176.924 176.117 0.001 0.000 1.005 137 I CA -0.878 60.383 61.300 -0.064 0.000 1.113 137 I CB 0.712 38.627 38.000 -0.141 0.000 1.289 137 I HN 0.416 nan 8.210 nan 0.000 0.436 138 H N 4.248 123.373 119.070 0.093 0.000 2.690 138 H HA 0.244 4.799 4.556 -0.002 0.000 0.365 138 H C 0.241 175.703 175.328 0.223 0.000 1.142 138 H CA 0.200 56.365 56.048 0.196 0.000 1.417 138 H CB 0.587 30.439 29.762 0.151 0.000 1.446 138 H HN 0.404 nan 8.280 nan 0.000 0.599 139 H N 0.840 120.149 119.070 0.399 0.000 2.544 139 H HA 0.129 4.683 4.556 -0.002 0.000 0.365 139 H C -0.752 174.790 175.328 0.357 0.000 1.268 139 H CA -0.110 56.169 56.048 0.384 0.000 1.400 139 H CB 1.084 31.019 29.762 0.289 0.000 1.538 139 H HN 0.376 nan 8.280 nan 0.000 0.597 140 F N 1.483 121.581 119.950 0.248 0.000 2.539 140 F HA 0.191 4.717 4.527 -0.002 0.000 0.328 140 F C -0.039 175.833 175.800 0.121 0.000 1.148 140 F CA -0.921 57.157 58.000 0.130 0.000 0.940 140 F CB 0.168 39.203 39.000 0.058 0.000 1.194 140 F HN 0.564 nan 8.300 nan 0.000 0.438 141 L N 6.012 127.009 121.223 -0.377 0.000 3.843 141 L HA -0.272 4.067 4.340 -0.002 0.000 0.411 141 L C 1.178 177.995 176.870 -0.087 0.000 1.205 141 L CA 0.865 55.492 54.840 -0.355 0.000 0.945 141 L CB -1.944 39.732 42.059 -0.637 0.000 1.929 141 L HN 1.207 nan 8.230 nan 0.000 0.934 142 G N -0.889 107.917 108.800 0.010 0.000 2.203 142 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.263 142 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.263 142 G C 0.687 175.642 174.900 0.092 0.000 1.012 142 G CA 1.481 46.602 45.100 0.036 0.000 0.749 142 G HN 0.732 nan 8.290 nan 0.000 0.512 143 T N -5.081 109.560 114.554 0.145 0.000 3.361 143 T HA 0.472 4.821 4.350 -0.002 0.000 0.241 143 T C 1.104 175.936 174.700 0.220 0.000 0.998 143 T CA 1.103 63.295 62.100 0.154 0.000 1.215 143 T CB 0.247 69.191 68.868 0.127 0.000 1.196 143 T HN 1.362 nan 8.240 nan 0.000 0.376 144 S N 1.961 117.798 115.700 0.228 0.000 3.477 144 S HA -0.122 4.347 4.470 -0.002 0.000 0.426 144 S C 0.818 175.475 174.600 0.096 0.000 0.874 144 S CA 0.697 59.007 58.200 0.183 0.000 1.341 144 S CB -1.718 61.655 63.200 0.288 0.000 0.917 144 S HN 1.123 nan 8.310 nan 0.000 0.607 145 T N -2.438 112.116 114.554 -0.001 0.000 3.086 145 T HA 0.273 4.622 4.350 -0.002 0.000 0.250 145 T C 0.390 175.205 174.700 0.192 0.000 1.074 145 T CA -0.063 62.052 62.100 0.025 0.000 0.988 145 T CB -0.136 68.744 68.868 0.020 0.000 0.988 145 T HN 0.334 nan 8.240 nan 0.000 0.530 146 F N 3.039 123.056 119.950 0.111 0.000 2.733 146 F HA 0.675 5.201 4.527 -0.002 0.000 0.344 146 F C 0.773 176.655 175.800 0.136 0.000 1.179 146 F CA -1.482 56.647 58.000 0.214 0.000 1.316 146 F CB -1.118 37.964 39.000 0.136 0.000 1.577 146 F HN 0.185 nan 8.300 nan 0.000 0.591 147 S N -0.512 115.226 115.700 0.064 0.000 2.537 147 S HA 0.270 4.739 4.470 -0.002 0.000 0.271 147 S C 0.566 174.904 174.600 -0.436 0.000 1.148 147 S CA -0.521 57.631 58.200 -0.081 0.000 0.868 147 S CB 1.400 64.573 63.200 -0.044 0.000 1.115 147 S HN 0.379 nan 8.310 nan 0.000 0.461 148 Q N 0.891 120.501 119.800 -0.315 0.000 2.224 148 Q HA 0.027 4.366 4.340 -0.002 0.000 0.203 148 Q C -0.678 174.924 176.000 -0.663 0.000 0.970 148 Q CA 1.324 56.786 55.803 -0.568 0.000 0.865 148 Q CB 0.088 28.750 28.738 -0.128 0.000 0.922 148 Q HN 0.656 nan 8.270 nan 0.000 0.445 149 Y N -1.577 118.619 120.300 -0.174 0.000 2.492 149 Y HA 0.404 4.953 4.550 -0.002 0.000 0.346 149 Y C -0.085 175.842 175.900 0.045 0.000 0.997 149 Y CA -0.758 57.293 58.100 -0.082 0.000 1.025 149 Y CB 2.459 40.906 38.460 -0.022 0.000 1.263 149 Y HN -0.315 nan 8.280 nan 0.000 0.454 150 T N 1.441 116.107 114.554 0.187 0.000 2.887 150 T HA 0.788 5.137 4.350 -0.002 0.000 0.292 150 T C -1.848 172.924 174.700 0.121 0.000 1.087 150 T CA -0.558 61.689 62.100 0.246 0.000 1.009 150 T CB 1.271 70.282 68.868 0.238 0.000 1.203 150 T HN 0.337 nan 8.240 nan 0.000 0.518 151 V N 3.148 123.094 119.914 0.054 0.000 2.531 151 V HA 0.743 4.862 4.120 -0.002 0.000 0.301 151 V C -0.176 175.944 176.094 0.044 0.000 1.034 151 V CA -0.665 61.641 62.300 0.009 0.000 0.865 151 V CB 1.365 33.145 31.823 -0.072 0.000 0.995 151 V HN 0.852 nan 8.190 nan 0.000 0.424 152 V N 0.358 120.286 119.914 0.022 0.000 2.914 152 V HA 0.675 4.794 4.120 -0.002 0.000 0.314 152 V C -0.418 175.667 176.094 -0.014 0.000 1.084 152 V CA -0.883 61.425 62.300 0.013 0.000 0.963 152 V CB 2.163 34.003 31.823 0.029 0.000 1.025 152 V HN 0.735 nan 8.190 nan 0.000 0.432 153 D N 1.882 122.264 120.400 -0.030 0.000 2.399 153 D HA 0.049 4.688 4.640 -0.002 0.000 0.241 153 D C 0.934 177.229 176.300 -0.008 0.000 1.133 153 D CA 0.534 54.520 54.000 -0.023 0.000 0.890 153 D CB 1.880 42.655 40.800 -0.043 0.000 1.201 153 D HN 0.949 nan 8.370 nan 0.000 0.432 154 E N 1.555 121.763 120.200 0.014 0.000 2.130 154 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 154 E C 1.967 178.564 176.600 -0.005 0.000 0.998 154 E CA 1.001 57.411 56.400 0.017 0.000 0.806 154 E CB -0.066 29.668 29.700 0.056 0.000 0.738 154 E HN 0.633 nan 8.360 nan 0.000 0.459 155 I N -1.887 118.669 120.570 -0.023 0.000 3.083 155 I HA -0.028 4.141 4.170 -0.002 0.000 0.273 155 I C 1.074 177.161 176.117 -0.050 0.000 1.297 155 I CA 0.773 62.049 61.300 -0.040 0.000 1.452 155 I CB 0.255 38.222 38.000 -0.056 0.000 1.078 155 I HN -0.123 nan 8.210 nan 0.000 0.484 156 S N 0.526 116.200 115.700 -0.044 0.000 2.588 156 S HA 0.432 4.901 4.470 -0.002 0.000 0.245 156 S C -0.097 174.481 174.600 -0.037 0.000 1.021 156 S CA -0.309 57.859 58.200 -0.054 0.000 1.006 156 S CB 0.579 63.752 63.200 -0.045 0.000 0.830 156 S HN 0.304 nan 8.310 nan 0.000 0.468 157 V N 1.098 120.996 119.914 -0.027 0.000 2.888 157 V HA 0.873 4.991 4.120 -0.002 0.000 0.309 157 V C -1.683 174.405 176.094 -0.010 0.000 1.114 157 V CA -0.661 61.630 62.300 -0.015 0.000 0.940 157 V CB 1.982 33.803 31.823 -0.003 0.000 1.021 157 V HN 0.241 nan 8.190 nan 0.000 0.426 158 A N 5.164 127.981 122.820 -0.004 0.000 2.343 158 A HA 0.721 5.040 4.320 -0.002 0.000 0.316 158 A C -0.593 176.997 177.584 0.010 0.000 1.104 158 A CA -0.751 51.290 52.037 0.006 0.000 0.768 158 A CB 1.366 20.374 19.000 0.013 0.000 1.213 158 A HN 0.892 nan 8.150 nan 0.000 0.456 159 K N 2.454 122.861 120.400 0.011 0.000 2.350 159 K HA 0.487 4.806 4.320 -0.002 0.000 0.279 159 K C -0.354 176.255 176.600 0.015 0.000 1.027 159 K CA -0.050 56.244 56.287 0.011 0.000 0.969 159 K CB 0.198 32.705 32.500 0.010 0.000 0.954 159 K HN 0.707 nan 8.250 nan 0.000 0.474 160 I N -0.856 119.723 120.570 0.015 0.000 3.206 160 I HA 0.364 4.532 4.170 -0.002 0.000 0.313 160 I C -0.378 175.748 176.117 0.016 0.000 1.103 160 I CA -1.264 60.048 61.300 0.020 0.000 0.985 160 I CB 1.427 39.441 38.000 0.024 0.000 1.240 160 I HN 0.491 nan 8.210 nan 0.000 0.464 161 D N 2.049 122.460 120.400 0.019 0.000 2.586 161 D HA -0.007 4.632 4.640 -0.002 0.000 0.234 161 D C 1.131 177.438 176.300 0.012 0.000 1.132 161 D CA 0.831 54.839 54.000 0.013 0.000 0.860 161 D CB 1.632 42.441 40.800 0.015 0.000 1.159 161 D HN 0.747 nan 8.370 nan 0.000 0.490 162 A N 3.942 126.766 122.820 0.006 0.000 2.070 162 A HA -0.027 4.292 4.320 -0.002 0.000 0.220 162 A C 1.864 179.451 177.584 0.005 0.000 1.159 162 A CA 1.654 53.694 52.037 0.005 0.000 0.656 162 A CB -0.133 18.868 19.000 0.002 0.000 0.800 162 A HN 0.613 nan 8.150 nan 0.000 0.453 163 A N 0.171 122.993 122.820 0.004 0.000 2.307 163 A HA 0.403 4.722 4.320 -0.002 0.000 0.218 163 A C 1.103 178.696 177.584 0.014 0.000 1.228 163 A CA 0.495 52.533 52.037 0.002 0.000 0.857 163 A CB -0.575 18.420 19.000 -0.009 0.000 0.897 163 A HN 0.560 nan 8.150 nan 0.000 0.495 164 S N 1.444 117.160 115.700 0.026 0.000 2.580 164 S HA 0.459 4.928 4.470 -0.002 0.000 0.274 164 S C -2.781 171.851 174.600 0.053 0.000 1.329 164 S CA -1.376 56.857 58.200 0.055 0.000 1.036 164 S CB 0.594 63.836 63.200 0.070 0.000 0.919 164 S HN 0.261 nan 8.310 nan 0.000 0.515 165 P HA 0.275 nan 4.420 nan 0.000 0.284 165 P C 0.434 177.753 177.300 0.032 0.000 1.343 165 P CA -0.497 62.640 63.100 0.063 0.000 0.826 165 P CB 0.609 32.369 31.700 0.100 0.000 0.956 166 L N 2.581 123.816 121.223 0.020 0.000 2.201 166 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 166 L C 2.373 179.247 176.870 0.006 0.000 1.105 166 L CA 1.287 56.133 54.840 0.009 0.000 0.775 166 L CB -0.606 41.461 42.059 0.013 0.000 0.913 166 L HN 0.391 nan 8.230 nan 0.000 0.440 167 E N 1.014 121.221 120.200 0.012 0.000 2.409 167 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 167 E C 1.359 177.949 176.600 -0.017 0.000 1.024 167 E CA 1.001 57.407 56.400 0.010 0.000 0.861 167 E CB 0.088 29.798 29.700 0.017 0.000 0.788 167 E HN 0.520 nan 8.360 nan 0.000 0.521 168 K N 0.468 120.837 120.400 -0.051 0.000 2.286 168 K HA 0.064 4.383 4.320 -0.002 0.000 0.203 168 K C 2.223 178.679 176.600 -0.240 0.000 1.078 168 K CA 0.884 57.086 56.287 -0.142 0.000 0.957 168 K CB 0.290 32.694 32.500 -0.160 0.000 1.018 168 K HN 0.095 nan 8.250 nan 0.000 0.484 169 V N 0.672 120.452 119.914 -0.224 0.000 3.217 169 V HA -0.150 3.968 4.120 -0.002 0.000 0.264 169 V C 2.390 178.432 176.094 -0.087 0.000 1.135 169 V CA 1.002 63.164 62.300 -0.229 0.000 1.142 169 V CB -1.581 30.151 31.823 -0.152 0.000 0.754 169 V HN 0.436 nan 8.190 nan 0.000 0.484 170 C N -0.040 119.235 119.300 -0.043 0.000 2.403 170 C HA -0.138 4.321 4.460 -0.002 0.000 0.282 170 C C 2.422 177.430 174.990 0.030 0.000 1.297 170 C CA 0.802 59.826 59.018 0.009 0.000 1.785 170 C CB -1.988 25.768 27.740 0.027 0.000 1.963 170 C HN 0.581 nan 8.230 nan 0.000 0.507 171 L N 0.476 121.699 121.223 0.001 0.000 2.275 171 L HA -0.017 4.322 4.340 -0.002 0.000 0.215 171 L C 2.670 179.626 176.870 0.143 0.000 1.119 171 L CA 1.233 56.108 54.840 0.058 0.000 0.790 171 L CB -0.508 41.563 42.059 0.021 0.000 0.919 171 L HN 0.367 nan 8.230 nan 0.000 0.443 172 I N -0.075 120.556 120.570 0.102 0.000 2.614 172 I HA -0.146 4.022 4.170 -0.002 0.000 0.258 172 I C 2.434 178.733 176.117 0.303 0.000 1.189 172 I CA 1.005 62.414 61.300 0.182 0.000 1.462 172 I CB -0.504 37.553 38.000 0.095 0.000 1.092 172 I HN 0.234 nan 8.210 nan 0.000 0.442 173 G N -0.831 108.123 108.800 0.256 0.000 2.534 173 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.217 173 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.217 173 G C 1.226 176.436 174.900 0.518 0.000 1.128 173 G CA 0.944 46.228 45.100 0.307 0.000 0.784 173 G HN 0.503 nan 8.290 nan 0.000 0.542 174 C N -2.601 117.000 119.300 0.501 0.000 3.269 174 C HA 0.452 4.910 4.460 -0.002 0.000 0.227 174 C C 2.856 178.095 174.990 0.415 0.000 2.518 174 C CA 1.477 60.873 59.018 0.630 0.000 1.174 174 C CB -0.423 27.573 27.740 0.427 0.000 1.363 174 C HN 0.327 nan 8.230 nan 0.000 0.689 175 G N 0.342 109.291 108.800 0.248 0.000 2.421 175 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.216 175 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.216 175 G C 1.346 176.319 174.900 0.123 0.000 1.171 175 G CA 1.398 46.601 45.100 0.172 0.000 0.775 175 G HN 0.603 nan 8.290 nan 0.000 0.543 176 F N 2.309 122.271 119.950 0.020 0.000 2.075 176 F HA -0.092 4.434 4.527 -0.002 0.000 0.297 176 F C 2.908 178.660 175.800 -0.080 0.000 1.113 176 F CA 2.023 59.982 58.000 -0.068 0.000 1.218 176 F CB -0.392 38.507 39.000 -0.168 0.000 0.984 176 F HN 0.154 nan 8.300 nan 0.000 0.472 177 S N -0.267 115.330 115.700 -0.172 0.000 2.368 177 S HA -0.197 4.272 4.470 -0.002 0.000 0.225 177 S C 1.945 176.408 174.600 -0.228 0.000 1.030 177 S CA 1.735 59.740 58.200 -0.325 0.000 0.999 177 S CB -0.807 62.098 63.200 -0.491 0.000 0.844 177 S HN 0.507 nan 8.310 nan 0.000 0.459 178 T N 1.588 116.071 114.554 -0.119 0.000 2.652 178 T HA -0.069 4.280 4.350 -0.002 0.000 0.267 178 T C 2.069 176.722 174.700 -0.078 0.000 1.039 178 T CA 1.500 63.595 62.100 -0.008 0.000 1.153 178 T CB -0.868 68.114 68.868 0.191 0.000 0.863 178 T HN 0.559 nan 8.240 nan 0.000 0.428 179 G N -0.584 108.141 108.800 -0.124 0.000 2.394 179 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.214 179 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.214 179 G C 1.400 176.146 174.900 -0.257 0.000 1.176 179 G CA 0.463 45.465 45.100 -0.164 0.000 0.786 179 G HN 0.499 nan 8.290 nan 0.000 0.533 180 Y N 1.829 121.792 120.300 -0.562 0.000 2.145 180 Y HA -0.061 4.489 4.550 -0.001 0.000 0.286 180 Y C 2.823 178.517 175.900 -0.344 0.000 1.145 180 Y CA 1.834 59.590 58.100 -0.574 0.000 1.148 180 Y CB -0.429 37.362 38.460 -1.114 0.000 0.981 180 Y HN 0.141 nan 8.280 nan 0.000 0.507 181 G N -1.475 107.252 108.800 -0.121 0.000 2.422 181 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 181 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 181 G C 1.833 176.519 174.900 -0.358 0.000 1.140 181 G CA 0.974 45.816 45.100 -0.429 0.000 0.775 181 G HN 0.430 nan 8.290 nan 0.000 0.545 182 S N 0.961 116.528 115.700 -0.222 0.000 2.387 182 S HA -0.098 4.371 4.470 -0.002 0.000 0.230 182 S C 2.723 177.322 174.600 -0.001 0.000 1.035 182 S CA 1.375 59.534 58.200 -0.068 0.000 1.014 182 S CB -0.304 62.913 63.200 0.029 0.000 0.836 182 S HN 0.607 nan 8.310 nan 0.000 0.466 183 A N 0.572 123.248 122.820 -0.240 0.000 1.855 183 A HA 0.072 4.391 4.320 -0.002 0.000 0.213 183 A C 2.245 179.664 177.584 -0.275 0.000 1.195 183 A CA 1.229 53.099 52.037 -0.278 0.000 0.610 183 A CB -0.575 18.101 19.000 -0.540 0.000 0.837 183 A HN 0.351 nan 8.150 nan 0.000 0.444 184 V N -0.621 119.060 119.914 -0.388 0.000 3.052 184 V HA 0.002 4.121 4.120 -0.002 0.000 0.254 184 V C 2.231 178.178 176.094 -0.246 0.000 1.100 184 V CA 2.033 64.128 62.300 -0.341 0.000 1.112 184 V CB -0.097 31.468 31.823 -0.429 0.000 0.738 184 V HN 0.652 nan 8.190 nan 0.000 0.469 185 K N -0.763 119.464 120.400 -0.289 0.000 2.344 185 K HA 0.098 4.416 4.320 -0.002 0.000 0.200 185 K C 1.806 178.296 176.600 -0.184 0.000 1.132 185 K CA 0.605 56.730 56.287 -0.271 0.000 0.935 185 K CB 0.680 32.877 32.500 -0.505 0.000 1.089 185 K HN 0.174 nan 8.250 nan 0.000 0.496 186 V N 0.966 120.782 119.914 -0.162 0.000 2.341 186 V HA 0.025 4.143 4.120 -0.002 0.000 0.240 186 V C 2.265 178.352 176.094 -0.012 0.000 1.035 186 V CA 1.789 64.044 62.300 -0.075 0.000 1.033 186 V CB -0.146 31.644 31.823 -0.054 0.000 0.678 186 V HN 0.401 nan 8.190 nan 0.000 0.464 187 A N -1.018 121.818 122.820 0.027 0.000 1.929 187 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 187 A C 1.239 178.793 177.584 -0.049 0.000 1.176 187 A CA 1.094 53.160 52.037 0.049 0.000 0.628 187 A CB -0.376 18.680 19.000 0.093 0.000 0.816 187 A HN 0.600 nan 8.150 nan 0.000 0.444 188 K N -0.838 119.477 120.400 -0.142 0.000 3.393 188 K HA -0.108 4.211 4.320 -0.002 0.000 0.272 188 K C -0.466 175.912 176.600 -0.370 0.000 1.004 188 K CA 0.291 56.474 56.287 -0.174 0.000 0.764 188 K CB -2.126 30.343 32.500 -0.052 0.000 1.373 188 K HN 0.258 nan 8.250 nan 0.000 0.458 189 V N 1.458 120.996 119.914 -0.627 0.000 2.720 189 V HA -0.068 4.051 4.120 -0.002 0.000 0.307 189 V C 1.337 177.188 176.094 -0.404 0.000 1.071 189 V CA 0.982 62.690 62.300 -0.987 0.000 1.199 189 V CB 0.793 32.251 31.823 -0.607 0.000 0.900 189 V HN 0.542 nan 8.190 nan 0.000 0.494 190 T N 2.700 117.146 114.554 -0.181 0.000 2.943 190 T HA 0.441 4.790 4.350 -0.002 0.000 0.284 190 T C -0.302 174.425 174.700 0.044 0.000 1.015 190 T CA -0.767 61.350 62.100 0.028 0.000 1.042 190 T CB 1.386 70.352 68.868 0.162 0.000 1.055 190 T HN 0.679 nan 8.240 nan 0.000 0.500 191 Q N 0.109 119.926 119.800 0.029 0.000 2.330 191 Q HA 0.367 4.705 4.340 -0.002 0.000 0.279 191 Q C 1.365 177.396 176.000 0.051 0.000 1.024 191 Q CA 1.271 57.092 55.803 0.030 0.000 0.900 191 Q CB -0.216 28.534 28.738 0.020 0.000 1.221 191 Q HN 1.287 nan 8.270 nan 0.000 0.396 192 G N 2.280 111.110 108.800 0.050 0.000 2.176 192 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.253 192 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.253 192 G C 0.085 175.033 174.900 0.080 0.000 0.979 192 G CA 0.363 45.495 45.100 0.053 0.000 0.641 192 G HN 0.907 nan 8.290 nan 0.000 0.530 193 S N -0.545 115.230 115.700 0.126 0.000 2.624 193 S HA 0.689 5.158 4.470 -0.002 0.000 0.263 193 S C 0.100 174.803 174.600 0.171 0.000 1.287 193 S CA 0.532 58.849 58.200 0.194 0.000 0.990 193 S CB 1.847 65.285 63.200 0.397 0.000 0.950 193 S HN 0.548 nan 8.310 nan 0.000 0.561 194 T N 1.250 115.911 114.554 0.177 0.000 2.771 194 T HA 0.551 4.899 4.350 -0.002 0.000 0.281 194 T C -0.599 174.227 174.700 0.210 0.000 0.982 194 T CA -0.427 61.759 62.100 0.144 0.000 0.978 194 T CB 0.156 69.074 68.868 0.084 0.000 0.930 194 T HN 0.774 nan 8.240 nan 0.000 0.447 195 C N 2.773 122.199 119.300 0.209 0.000 2.561 195 C HA 0.938 5.396 4.460 -0.002 0.000 0.319 195 C C 0.343 175.452 174.990 0.199 0.000 1.198 195 C CA -0.847 58.349 59.018 0.296 0.000 1.665 195 C CB 0.837 28.782 27.740 0.341 0.000 2.258 195 C HN 1.005 nan 8.230 nan 0.000 0.493 196 A N 1.925 124.894 122.820 0.248 0.000 2.343 196 A HA 0.806 5.125 4.320 -0.002 0.000 0.316 196 A C -1.145 176.615 177.584 0.294 0.000 1.104 196 A CA -0.298 51.824 52.037 0.142 0.000 0.768 196 A CB 0.905 19.958 19.000 0.088 0.000 1.213 196 A HN 0.736 nan 8.150 nan 0.000 0.456 197 V N 2.790 122.777 119.914 0.121 0.000 2.376 197 V HA 0.381 4.500 4.120 -0.002 0.000 0.287 197 V C -1.216 174.928 176.094 0.083 0.000 1.015 197 V CA -0.237 62.190 62.300 0.212 0.000 0.834 197 V CB 0.737 32.609 31.823 0.080 0.000 1.001 197 V HN 0.711 nan 8.190 nan 0.000 0.428 198 F N 3.141 123.182 119.950 0.152 0.000 2.390 198 F HA 0.715 5.240 4.527 -0.003 0.000 0.361 198 F C 0.939 176.813 175.800 0.122 0.000 1.124 198 F CA -0.040 58.034 58.000 0.124 0.000 1.149 198 F CB 1.385 40.454 39.000 0.114 0.000 1.160 198 F HN 0.757 nan 8.300 nan 0.000 0.501 199 G N 4.092 113.034 108.800 0.236 0.000 3.434 199 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.686 199 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.686 199 G C -0.840 174.145 174.900 0.140 0.000 1.099 199 G CA -1.107 44.105 45.100 0.186 0.000 0.931 199 G HN 0.672 nan 8.290 nan 0.000 0.520 200 L N 2.692 123.992 121.223 0.129 0.000 3.141 200 L HA 0.457 4.796 4.340 -0.002 0.000 0.263 200 L C 1.562 178.488 176.870 0.093 0.000 1.312 200 L CA 0.034 54.943 54.840 0.114 0.000 1.012 200 L CB 0.223 42.375 42.059 0.154 0.000 1.408 200 L HN 0.753 nan 8.230 nan 0.000 0.559 201 G N -0.464 108.386 108.800 0.083 0.000 2.494 201 G HA2 0.333 4.292 3.960 -0.002 0.000 0.270 201 G HA3 0.333 4.292 3.960 -0.002 0.000 0.270 201 G C 1.049 175.987 174.900 0.064 0.000 1.423 201 G CA 0.239 45.378 45.100 0.066 0.000 1.055 201 G HN 0.246 nan 8.290 nan 0.000 0.536 202 G N -1.317 107.517 108.800 0.056 0.000 2.440 202 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.218 202 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.218 202 G C 1.637 176.576 174.900 0.065 0.000 1.154 202 G CA 1.515 46.654 45.100 0.064 0.000 0.767 202 G HN 0.412 nan 8.290 nan 0.000 0.552 203 V N 1.405 121.355 119.914 0.060 0.000 2.307 203 V HA -0.014 4.105 4.120 -0.002 0.000 0.245 203 V C 3.138 179.244 176.094 0.020 0.000 1.045 203 V CA 1.903 64.230 62.300 0.046 0.000 1.024 203 V CB -1.109 30.754 31.823 0.067 0.000 0.651 203 V HN 0.423 nan 8.190 nan 0.000 0.449 204 G N -0.140 108.686 108.800 0.043 0.000 2.422 204 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.218 204 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.218 204 G C 1.602 176.504 174.900 0.003 0.000 1.146 204 G CA 0.800 45.917 45.100 0.029 0.000 0.769 204 G HN 0.460 nan 8.290 nan 0.000 0.547 205 L N 0.808 122.051 121.223 0.034 0.000 2.083 205 L HA -0.078 4.261 4.340 -0.002 0.000 0.209 205 L C 3.127 180.019 176.870 0.037 0.000 1.083 205 L CA 1.145 56.012 54.840 0.044 0.000 0.752 205 L CB -0.273 41.830 42.059 0.074 0.000 0.899 205 L HN 0.169 nan 8.230 nan 0.000 0.433 206 S N -0.667 115.046 115.700 0.022 0.000 2.383 206 S HA -0.116 4.353 4.470 -0.002 0.000 0.227 206 S C 2.051 176.579 174.600 -0.121 0.000 1.026 206 S CA 0.927 59.114 58.200 -0.021 0.000 0.981 206 S CB -0.133 63.001 63.200 -0.111 0.000 0.818 206 S HN 0.157 nan 8.310 nan 0.000 0.472 207 V N 2.311 122.114 119.914 -0.184 0.000 2.295 207 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 207 V C 2.070 177.964 176.094 -0.333 0.000 1.049 207 V CA 1.569 63.648 62.300 -0.368 0.000 1.024 207 V CB -0.680 30.861 31.823 -0.470 0.000 0.648 207 V HN 0.457 nan 8.190 nan 0.000 0.447 208 I N -0.736 119.727 120.570 -0.178 0.000 2.208 208 I HA -0.331 3.837 4.170 -0.002 0.000 0.245 208 I C 2.542 178.627 176.117 -0.055 0.000 1.097 208 I CA 1.882 63.118 61.300 -0.107 0.000 1.363 208 I CB -0.333 37.646 38.000 -0.035 0.000 1.051 208 I HN 0.283 nan 8.210 nan 0.000 0.413 209 M N 0.228 119.843 119.600 0.025 0.000 2.108 209 M HA -0.173 4.305 4.480 -0.002 0.000 0.261 209 M C 2.375 178.729 176.300 0.091 0.000 1.066 209 M CA 2.178 57.567 55.300 0.149 0.000 1.107 209 M CB -0.923 31.871 32.600 0.323 0.000 1.356 209 M HN 0.392 nan 8.290 nan 0.000 0.406 210 G N -0.612 108.108 108.800 -0.133 0.000 2.402 210 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 210 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 210 G C 1.500 176.180 174.900 -0.367 0.000 1.162 210 G CA 0.960 45.715 45.100 -0.574 0.000 0.777 210 G HN 0.475 nan 8.290 nan 0.000 0.539 211 C N 0.111 119.239 119.300 -0.288 0.000 2.429 211 C HA 0.032 4.491 4.460 -0.002 0.000 0.277 211 C C 2.731 177.659 174.990 -0.103 0.000 1.262 211 C CA 1.218 60.118 59.018 -0.198 0.000 1.733 211 C CB -0.614 27.034 27.740 -0.155 0.000 2.010 211 C HN 0.571 nan 8.230 nan 0.000 0.483 212 K N 1.166 121.531 120.400 -0.058 0.000 2.057 212 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 212 K C 2.116 178.722 176.600 0.010 0.000 1.049 212 K CA 1.548 57.833 56.287 -0.003 0.000 0.931 212 K CB -0.306 32.213 32.500 0.032 0.000 0.714 212 K HN 0.393 nan 8.250 nan 0.000 0.440 213 A N 0.848 123.678 122.820 0.016 0.000 1.972 213 A HA -0.069 4.250 4.320 -0.002 0.000 0.219 213 A C 2.166 179.744 177.584 -0.010 0.000 1.169 213 A CA 1.743 53.811 52.037 0.051 0.000 0.635 213 A CB -0.603 18.479 19.000 0.136 0.000 0.810 213 A HN 0.470 nan 8.150 nan 0.000 0.446 214 A N -1.881 120.889 122.820 -0.083 0.000 2.206 214 A HA 0.404 4.723 4.320 -0.002 0.000 0.211 214 A C 1.739 179.296 177.584 -0.046 0.000 1.158 214 A CA 1.213 53.196 52.037 -0.091 0.000 0.761 214 A CB -0.860 18.038 19.000 -0.171 0.000 0.801 214 A HN 1.896 nan 8.150 nan 0.000 0.473 215 G N -1.816 106.972 108.800 -0.021 0.000 2.132 215 G HA2 0.124 4.083 3.960 -0.002 0.000 0.228 215 G HA3 0.124 4.083 3.960 -0.002 0.000 0.228 215 G C 0.404 175.311 174.900 0.012 0.000 1.000 215 G CA 0.214 45.315 45.100 0.002 0.000 0.693 215 G HN 1.585 nan 8.290 nan 0.000 0.515 216 A N -0.204 122.620 122.820 0.006 0.000 2.531 216 A HA 0.692 5.010 4.320 -0.002 0.000 0.236 216 A C 1.687 179.295 177.584 0.040 0.000 1.062 216 A CA 1.158 53.218 52.037 0.038 0.000 0.760 216 A CB 0.412 19.439 19.000 0.044 0.000 0.995 216 A HN 1.824 nan 8.150 nan 0.000 0.501 217 A N 2.828 125.679 122.820 0.052 0.000 1.975 217 A HA 0.195 4.514 4.320 -0.002 0.000 0.215 217 A C 1.181 178.786 177.584 0.035 0.000 1.170 217 A CA 0.804 52.864 52.037 0.039 0.000 0.656 217 A CB 0.080 19.104 19.000 0.039 0.000 0.821 217 A HN 0.777 nan 8.150 nan 0.000 0.449 218 R N -1.036 119.492 120.500 0.046 0.000 2.621 218 R HA 0.681 5.020 4.340 -0.002 0.000 0.284 218 R C -1.795 174.531 176.300 0.043 0.000 0.998 218 R CA -0.328 55.792 56.100 0.034 0.000 0.895 218 R CB 1.875 32.193 30.300 0.030 0.000 1.195 218 R HN 0.214 nan 8.270 nan 0.000 0.450 219 I N 4.576 125.158 120.570 0.020 0.000 2.503 219 I HA 0.339 4.508 4.170 -0.002 0.000 0.282 219 I C -0.571 175.534 176.117 -0.020 0.000 1.059 219 I CA -0.449 60.862 61.300 0.018 0.000 1.081 219 I CB 1.714 39.718 38.000 0.006 0.000 1.210 219 I HN 0.433 nan 8.210 nan 0.000 0.450 220 I N 5.380 125.932 120.570 -0.030 0.000 2.297 220 I HA 0.371 4.540 4.170 -0.002 0.000 0.291 220 I C 0.972 177.005 176.117 -0.139 0.000 1.033 220 I CA -0.263 60.979 61.300 -0.097 0.000 1.253 220 I CB 1.182 39.119 38.000 -0.105 0.000 1.396 220 I HN 0.587 nan 8.210 nan 0.000 0.476 221 G N 5.705 114.401 108.800 -0.173 0.000 2.390 221 G HA2 0.522 4.480 3.960 -0.002 0.000 0.270 221 G HA3 0.522 4.480 3.960 -0.002 0.000 0.270 221 G C -0.587 174.165 174.900 -0.248 0.000 1.211 221 G CA -0.236 44.762 45.100 -0.170 0.000 0.842 221 G HN 0.374 nan 8.290 nan 0.000 0.519 222 V N 3.099 122.887 119.914 -0.211 0.000 2.483 222 V HA 0.527 4.646 4.120 -0.002 0.000 0.297 222 V C -0.842 175.288 176.094 0.059 0.000 1.027 222 V CA -0.729 61.450 62.300 -0.203 0.000 0.855 222 V CB 1.667 33.094 31.823 -0.660 0.000 0.995 222 V HN 0.809 nan 8.190 nan 0.000 0.424 223 D N 2.591 123.155 120.400 0.274 0.000 2.736 223 D HA 0.359 4.998 4.640 -0.002 0.000 0.223 223 D C 0.614 177.056 176.300 0.237 0.000 1.231 223 D CA -0.493 53.669 54.000 0.271 0.000 0.818 223 D CB 2.612 43.587 40.800 0.292 0.000 1.587 223 D HN 0.499 nan 8.370 nan 0.000 0.463 224 I N -0.299 120.352 120.570 0.136 0.000 3.291 224 I HA 0.175 4.344 4.170 -0.002 0.000 0.279 224 I C 0.500 176.609 176.117 -0.013 0.000 1.294 224 I CA 0.187 61.537 61.300 0.083 0.000 1.428 224 I CB -0.080 37.970 38.000 0.084 0.000 1.070 224 I HN -0.040 nan 8.210 nan 0.000 0.478 225 N N 2.879 121.535 118.700 -0.074 0.000 2.546 225 N HA 0.115 4.853 4.740 -0.002 0.000 0.238 225 N C 0.850 176.086 175.510 -0.457 0.000 0.984 225 N CA -0.488 52.460 53.050 -0.169 0.000 0.935 225 N CB 1.077 39.512 38.487 -0.087 0.000 1.122 225 N HN 0.395 nan 8.380 nan 0.000 0.510 226 K N 1.566 121.605 120.400 -0.602 0.000 2.442 226 K HA -0.049 4.270 4.320 -0.002 0.000 0.198 226 K C -0.062 176.111 176.600 -0.712 0.000 1.042 226 K CA 0.933 56.526 56.287 -1.158 0.000 0.958 226 K CB 0.267 32.400 32.500 -0.612 0.000 0.766 226 K HN 0.215 nan 8.250 nan 0.000 0.474 227 D N 1.481 121.671 120.400 -0.351 0.000 2.310 227 D HA -0.074 4.565 4.640 -0.002 0.000 0.212 227 D C 1.206 177.438 176.300 -0.112 0.000 0.965 227 D CA 0.767 54.665 54.000 -0.171 0.000 0.879 227 D CB 0.156 40.900 40.800 -0.092 0.000 0.921 227 D HN 0.215 nan 8.370 nan 0.000 0.510 228 K N -0.064 120.241 120.400 -0.157 0.000 2.418 228 K HA 0.028 4.346 4.320 -0.002 0.000 0.195 228 K C 1.487 178.201 176.600 0.191 0.000 1.035 228 K CA 0.045 56.342 56.287 0.018 0.000 1.003 228 K CB -0.069 32.462 32.500 0.053 0.000 0.793 228 K HN 0.172 nan 8.250 nan 0.000 0.494 229 F N 1.353 121.317 119.950 0.023 0.000 2.206 229 F HA -0.004 4.522 4.527 -0.001 0.000 0.298 229 F C 2.431 178.243 175.800 0.019 0.000 1.090 229 F CA 0.250 58.261 58.000 0.019 0.000 1.323 229 F CB -1.306 37.705 39.000 0.018 0.000 1.028 229 F HN -0.033 nan 8.300 nan 0.000 0.492 230 A N 0.043 122.986 122.820 0.206 0.000 1.883 230 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 230 A C 2.244 179.885 177.584 0.096 0.000 1.186 230 A CA 2.111 54.222 52.037 0.123 0.000 0.624 230 A CB -0.659 18.389 19.000 0.081 0.000 0.822 230 A HN 0.217 nan 8.150 nan 0.000 0.444 231 K N 0.213 120.669 120.400 0.094 0.000 2.097 231 K HA 0.090 4.409 4.320 -0.002 0.000 0.205 231 K C 1.958 178.607 176.600 0.082 0.000 1.050 231 K CA 1.529 57.863 56.287 0.077 0.000 0.938 231 K CB -0.635 31.907 32.500 0.071 0.000 0.718 231 K HN 0.309 nan 8.250 nan 0.000 0.442 232 A N 1.088 123.970 122.820 0.102 0.000 1.908 232 A HA -0.217 4.101 4.320 -0.002 0.000 0.218 232 A C 1.971 179.585 177.584 0.051 0.000 1.181 232 A CA 2.028 54.113 52.037 0.080 0.000 0.627 232 A CB -0.488 18.570 19.000 0.096 0.000 0.818 232 A HN 0.396 nan 8.150 nan 0.000 0.445 233 K N -0.459 119.972 120.400 0.052 0.000 2.097 233 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 233 K C 1.937 178.560 176.600 0.039 0.000 1.050 233 K CA 1.483 57.789 56.287 0.032 0.000 0.938 233 K CB -0.184 32.335 32.500 0.032 0.000 0.718 233 K HN 0.625 nan 8.250 nan 0.000 0.442 234 E N 0.490 120.719 120.200 0.049 0.000 2.118 234 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 234 E C 1.792 178.423 176.600 0.053 0.000 0.992 234 E CA 1.569 57.998 56.400 0.047 0.000 0.804 234 E CB 0.010 29.739 29.700 0.049 0.000 0.741 234 E HN 0.250 nan 8.360 nan 0.000 0.458 235 V N -3.820 116.129 119.914 0.059 0.000 3.649 235 V HA 0.419 4.538 4.120 -0.002 0.000 0.275 235 V C 1.148 177.278 176.094 0.059 0.000 1.281 235 V CA 0.685 63.028 62.300 0.071 0.000 1.143 235 V CB 0.459 32.334 31.823 0.087 0.000 0.892 235 V HN 0.276 nan 8.190 nan 0.000 0.441 236 G N -0.630 108.194 108.800 0.041 0.000 2.559 236 G HA2 0.131 4.090 3.960 -0.002 0.000 0.202 236 G HA3 0.131 4.090 3.960 -0.002 0.000 0.202 236 G C 0.378 175.285 174.900 0.012 0.000 0.992 236 G CA -0.028 45.090 45.100 0.029 0.000 0.764 236 G HN 1.310 nan 8.290 nan 0.000 0.525 237 A N 1.115 123.937 122.820 0.004 0.000 2.511 237 A HA 0.560 4.879 4.320 -0.002 0.000 0.242 237 A C 1.663 179.234 177.584 -0.021 0.000 1.069 237 A CA 1.551 53.576 52.037 -0.019 0.000 0.763 237 A CB 0.276 19.252 19.000 -0.039 0.000 1.001 237 A HN 1.261 nan 8.150 nan 0.000 0.498 238 T N -0.603 113.936 114.554 -0.026 0.000 3.054 238 T HA 0.195 4.543 4.350 -0.002 0.000 0.259 238 T C 0.341 175.015 174.700 -0.043 0.000 1.092 238 T CA 0.892 62.978 62.100 -0.023 0.000 1.121 238 T CB -0.327 68.534 68.868 -0.010 0.000 0.912 238 T HN 0.865 nan 8.240 nan 0.000 0.489 239 E N -0.856 119.297 120.200 -0.078 0.000 2.388 239 E HA 0.510 4.859 4.350 -0.002 0.000 0.280 239 E C -1.882 174.587 176.600 -0.218 0.000 1.019 239 E CA -1.084 55.246 56.400 -0.117 0.000 0.806 239 E CB 0.980 30.628 29.700 -0.087 0.000 1.246 239 E HN 0.117 nan 8.360 nan 0.000 0.443 240 C N 0.952 120.036 119.300 -0.359 0.000 2.712 240 C HA 0.788 5.246 4.460 -0.002 0.000 0.308 240 C C -0.380 174.234 174.990 -0.627 0.000 1.201 240 C CA -0.541 58.057 59.018 -0.700 0.000 1.554 240 C CB 1.340 28.202 27.740 -1.464 0.000 2.117 240 C HN 0.595 nan 8.230 nan 0.000 0.480 241 V N 1.064 120.690 119.914 -0.480 0.000 2.789 241 V HA 0.683 4.802 4.120 -0.002 0.000 0.311 241 V C -0.861 175.322 176.094 0.148 0.000 1.073 241 V CA -0.427 61.821 62.300 -0.087 0.000 0.921 241 V CB 1.902 33.714 31.823 -0.018 0.000 1.009 241 V HN 0.822 nan 8.190 nan 0.000 0.426 242 N N 4.410 123.351 118.700 0.402 0.000 2.469 242 N HA 0.525 5.264 4.740 -0.002 0.000 0.253 242 N C -1.942 173.781 175.510 0.355 0.000 0.970 242 N CA -2.323 50.973 53.050 0.411 0.000 0.940 242 N CB 2.065 40.773 38.487 0.369 0.000 1.128 242 N HN 0.401 nan 8.380 nan 0.000 0.503 243 P HA -0.134 nan 4.420 nan 0.000 0.218 243 P C 0.626 178.085 177.300 0.265 0.000 1.146 243 P CA 1.367 64.615 63.100 0.247 0.000 0.813 243 P CB 0.341 32.142 31.700 0.169 0.000 0.778 244 Q N -1.003 118.914 119.800 0.194 0.000 2.364 244 Q HA -0.121 4.218 4.340 -0.002 0.000 0.207 244 Q C 1.072 177.132 176.000 0.099 0.000 0.970 244 Q CA 0.821 56.701 55.803 0.128 0.000 0.888 244 Q CB -0.392 28.397 28.738 0.085 0.000 0.951 244 Q HN 0.323 nan 8.270 nan 0.000 0.469 245 D N -0.781 119.681 120.400 0.104 0.000 2.347 245 D HA -0.027 4.612 4.640 -0.002 0.000 0.215 245 D C -0.441 175.707 176.300 -0.253 0.000 0.976 245 D CA 0.753 54.688 54.000 -0.109 0.000 0.884 245 D CB 0.228 40.888 40.800 -0.233 0.000 0.915 245 D HN 0.172 nan 8.370 nan 0.000 0.526 246 Y N 0.031 120.353 120.300 0.037 0.000 2.446 246 Y HA 0.280 4.829 4.550 -0.001 0.000 0.338 246 Y C 1.494 177.410 175.900 0.026 0.000 1.055 246 Y CA -0.823 57.294 58.100 0.029 0.000 1.101 246 Y CB 1.706 40.183 38.460 0.029 0.000 1.221 246 Y HN -0.402 nan 8.280 nan 0.000 0.460 247 K N 1.225 121.725 120.400 0.167 0.000 2.228 247 K HA -0.016 4.303 4.320 -0.002 0.000 0.202 247 K C -0.121 176.543 176.600 0.107 0.000 1.051 247 K CA 0.772 57.123 56.287 0.106 0.000 0.960 247 K CB 0.112 32.652 32.500 0.067 0.000 0.743 247 K HN 0.548 nan 8.250 nan 0.000 0.458 248 K N 1.499 121.977 120.400 0.130 0.000 2.095 248 K HA 0.318 4.636 4.320 -0.002 0.000 0.252 248 K C -2.774 173.859 176.600 0.056 0.000 0.977 248 K CA -2.336 53.995 56.287 0.074 0.000 0.900 248 K CB 0.206 32.737 32.500 0.052 0.000 1.060 248 K HN -0.302 nan 8.250 nan 0.000 0.449 249 P HA -0.029 nan 4.420 nan 0.000 0.267 249 P C 0.327 177.616 177.300 -0.018 0.000 1.200 249 P CA -0.242 62.868 63.100 0.018 0.000 0.772 249 P CB 0.346 32.051 31.700 0.007 0.000 0.855 250 I N 2.261 122.828 120.570 -0.005 0.000 2.493 250 I HA -0.237 3.932 4.170 -0.002 0.000 0.254 250 I C 2.218 178.320 176.117 -0.025 0.000 1.160 250 I CA 1.355 62.619 61.300 -0.061 0.000 1.445 250 I CB -0.639 37.364 38.000 0.005 0.000 1.086 250 I HN 0.416 nan 8.210 nan 0.000 0.433 251 Q N -0.227 119.585 119.800 0.020 0.000 2.124 251 Q HA -0.241 4.098 4.340 -0.002 0.000 0.202 251 Q C 1.755 177.733 176.000 -0.037 0.000 0.977 251 Q CA 1.737 57.546 55.803 0.011 0.000 0.850 251 Q CB -0.683 28.044 28.738 -0.020 0.000 0.901 251 Q HN 0.571 nan 8.270 nan 0.000 0.429 252 E N 0.823 120.994 120.200 -0.049 0.000 2.072 252 E HA -0.122 4.226 4.350 -0.002 0.000 0.191 252 E C 2.227 178.780 176.600 -0.078 0.000 0.985 252 E CA 1.371 57.738 56.400 -0.055 0.000 0.801 252 E CB 0.033 29.710 29.700 -0.038 0.000 0.750 252 E HN 0.195 nan 8.360 nan 0.000 0.452 253 V N 1.625 121.459 119.914 -0.133 0.000 2.287 253 V HA -0.269 3.849 4.120 -0.002 0.000 0.248 253 V C 2.336 178.334 176.094 -0.160 0.000 1.053 253 V CA 1.579 63.752 62.300 -0.211 0.000 1.027 253 V CB -0.450 31.063 31.823 -0.517 0.000 0.646 253 V HN 0.254 nan 8.190 nan 0.000 0.447 254 L N -0.536 120.607 121.223 -0.134 0.000 2.093 254 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 254 L C 2.615 179.447 176.870 -0.063 0.000 1.085 254 L CA 1.678 56.463 54.840 -0.092 0.000 0.755 254 L CB -0.873 41.157 42.059 -0.048 0.000 0.904 254 L HN 0.346 nan 8.230 nan 0.000 0.435 255 T N -0.923 113.595 114.554 -0.060 0.000 2.746 255 T HA -0.237 4.112 4.350 -0.002 0.000 0.267 255 T C 1.761 176.431 174.700 -0.051 0.000 1.039 255 T CA 1.668 63.732 62.100 -0.060 0.000 1.142 255 T CB -0.077 68.751 68.868 -0.065 0.000 0.866 255 T HN 0.302 nan 8.240 nan 0.000 0.444 256 E N 0.938 121.108 120.200 -0.049 0.000 2.072 256 E HA -0.046 4.303 4.350 -0.002 0.000 0.191 256 E C 2.129 178.713 176.600 -0.028 0.000 0.985 256 E CA 1.128 57.507 56.400 -0.034 0.000 0.801 256 E CB -0.288 29.396 29.700 -0.026 0.000 0.750 256 E HN 0.445 nan 8.360 nan 0.000 0.452 257 M N 0.153 119.730 119.600 -0.038 0.000 2.213 257 M HA -0.104 4.375 4.480 -0.002 0.000 0.263 257 M C 1.765 178.053 176.300 -0.020 0.000 1.062 257 M CA 1.666 56.949 55.300 -0.028 0.000 1.105 257 M CB 0.005 32.578 32.600 -0.045 0.000 1.385 257 M HN 0.160 nan 8.290 nan 0.000 0.417 258 S N -1.187 114.498 115.700 -0.025 0.000 2.597 258 S HA 0.181 4.650 4.470 -0.002 0.000 0.224 258 S C 0.132 174.724 174.600 -0.013 0.000 0.955 258 S CA -0.383 57.809 58.200 -0.014 0.000 0.933 258 S CB -0.693 62.496 63.200 -0.018 0.000 0.788 258 S HN 0.578 nan 8.310 nan 0.000 0.488 259 N N 1.142 119.833 118.700 -0.016 0.000 2.725 259 N HA -0.128 4.611 4.740 -0.002 0.000 0.251 259 N C 0.577 176.074 175.510 -0.022 0.000 1.031 259 N CA 0.586 53.628 53.050 -0.013 0.000 0.720 259 N CB -1.469 37.017 38.487 -0.001 0.000 0.930 259 N HN 0.890 nan 8.380 nan 0.000 0.543 260 G N -2.123 106.652 108.800 -0.042 0.000 2.173 260 G HA2 0.412 4.371 3.960 -0.002 0.000 0.142 260 G HA3 0.412 4.371 3.960 -0.002 0.000 0.142 260 G C 0.339 175.176 174.900 -0.105 0.000 1.019 260 G CA 0.028 45.089 45.100 -0.066 0.000 0.699 260 G HN 1.389 nan 8.290 nan 0.000 0.495 261 G N -1.893 106.852 108.800 -0.092 0.000 2.465 261 G HA2 0.502 4.461 3.960 -0.002 0.000 0.681 261 G HA3 0.502 4.461 3.960 -0.002 0.000 0.681 261 G C -0.039 174.801 174.900 -0.100 0.000 1.340 261 G CA 0.143 45.171 45.100 -0.120 0.000 0.884 261 G HN 1.902 nan 8.290 nan 0.000 0.650 262 V N -0.916 118.948 119.914 -0.083 0.000 3.036 262 V HA 0.629 4.748 4.120 -0.002 0.000 0.308 262 V C 1.108 177.138 176.094 -0.107 0.000 1.070 262 V CA 0.570 62.843 62.300 -0.044 0.000 1.056 262 V CB 1.640 33.471 31.823 0.014 0.000 1.084 262 V HN 0.730 nan 8.190 nan 0.000 0.471 263 D N 0.948 121.300 120.400 -0.080 0.000 2.123 263 D HA 0.061 4.699 4.640 -0.002 0.000 0.200 263 D C -0.120 175.728 176.300 -0.754 0.000 0.976 263 D CA 1.970 55.771 54.000 -0.330 0.000 0.831 263 D CB 0.098 40.752 40.800 -0.244 0.000 0.974 263 D HN 0.564 nan 8.370 nan 0.000 0.469 264 F N 0.001 119.953 119.950 0.003 0.000 2.557 264 F HA 0.229 4.755 4.527 -0.002 0.000 0.316 264 F C 0.025 175.730 175.800 -0.159 0.000 1.141 264 F CA -0.987 56.943 58.000 -0.118 0.000 0.922 264 F CB 2.065 41.047 39.000 -0.030 0.000 1.194 264 F HN -0.309 nan 8.300 nan 0.000 0.443 265 S N 1.620 117.203 115.700 -0.196 0.000 2.600 265 S HA 0.891 5.360 4.470 -0.002 0.000 0.300 265 S C -1.367 172.977 174.600 -0.426 0.000 1.087 265 S CA -0.706 57.447 58.200 -0.079 0.000 0.965 265 S CB 1.909 65.157 63.200 0.079 0.000 1.089 265 S HN 0.333 nan 8.310 nan 0.000 0.496 266 F N 0.373 120.474 119.950 0.253 0.000 2.557 266 F HA 0.464 4.990 4.527 -0.002 0.000 0.316 266 F C 0.052 175.992 175.800 0.234 0.000 1.141 266 F CA -0.600 57.518 58.000 0.197 0.000 0.922 266 F CB 1.963 41.052 39.000 0.148 0.000 1.194 266 F HN 0.605 nan 8.300 nan 0.000 0.443 267 E N 3.096 123.457 120.200 0.269 0.000 2.115 267 E HA 0.444 4.793 4.350 -0.002 0.000 0.282 267 E C -0.814 175.914 176.600 0.213 0.000 0.987 267 E CA -0.150 56.360 56.400 0.184 0.000 0.797 267 E CB 1.631 31.364 29.700 0.054 0.000 1.086 267 E HN 0.519 nan 8.360 nan 0.000 0.397 268 V N 6.354 126.409 119.914 0.235 0.000 2.771 268 V HA 0.233 4.351 4.120 -0.002 0.000 0.355 268 V C 0.762 176.958 176.094 0.170 0.000 1.289 268 V CA -0.094 62.319 62.300 0.188 0.000 1.231 268 V CB -0.404 31.522 31.823 0.171 0.000 1.396 268 V HN 0.611 nan 8.190 nan 0.000 0.628 269 I N 0.433 121.102 120.570 0.165 0.000 3.746 269 I HA 0.576 4.745 4.170 -0.002 0.000 0.262 269 I C 1.630 177.843 176.117 0.160 0.000 1.153 269 I CA 0.761 62.156 61.300 0.159 0.000 1.395 269 I CB 0.617 38.714 38.000 0.161 0.000 1.589 269 I HN 0.431 nan 8.210 nan 0.000 0.441 270 G N 2.357 111.231 108.800 0.125 0.000 2.181 270 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.152 270 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.152 270 G C -0.165 174.764 174.900 0.049 0.000 1.026 270 G CA -0.627 44.530 45.100 0.094 0.000 0.699 270 G HN 0.211 nan 8.290 nan 0.000 0.497 271 R N -0.546 119.984 120.500 0.050 0.000 2.637 271 R HA 0.644 4.983 4.340 -0.002 0.000 0.291 271 R C 1.605 177.918 176.300 0.022 0.000 0.963 271 R CA -0.949 55.171 56.100 0.033 0.000 0.901 271 R CB 1.263 31.593 30.300 0.049 0.000 1.160 271 R HN 0.092 nan 8.270 nan 0.000 0.457 272 L N 1.540 122.772 121.223 0.016 0.000 2.046 272 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 272 L C 1.826 178.711 176.870 0.025 0.000 1.077 272 L CA 1.476 56.329 54.840 0.022 0.000 0.747 272 L CB -0.443 41.625 42.059 0.016 0.000 0.896 272 L HN 0.755 nan 8.230 nan 0.000 0.432 273 D N -0.628 119.782 120.400 0.016 0.000 2.117 273 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 273 D C 1.916 178.199 176.300 -0.029 0.000 0.987 273 D CA 1.962 55.965 54.000 0.004 0.000 0.829 273 D CB -0.880 39.928 40.800 0.014 0.000 0.961 273 D HN 0.376 nan 8.370 nan 0.000 0.460 274 T N -1.919 112.614 114.554 -0.034 0.000 2.951 274 T HA 0.017 4.366 4.350 -0.002 0.000 0.268 274 T C 2.208 176.778 174.700 -0.217 0.000 1.073 274 T CA 0.668 62.687 62.100 -0.135 0.000 1.134 274 T CB -0.418 68.419 68.868 -0.052 0.000 0.884 274 T HN 0.074 nan 8.240 nan 0.000 0.479 275 M N 0.949 120.516 119.600 -0.056 0.000 2.086 275 M HA -0.055 4.423 4.480 -0.002 0.000 0.261 275 M C 2.444 178.773 176.300 0.047 0.000 1.067 275 M CA 1.389 56.722 55.300 0.056 0.000 1.116 275 M CB -0.583 32.117 32.600 0.166 0.000 1.348 275 M HN 0.141 nan 8.290 nan 0.000 0.407 276 V N -0.420 119.498 119.914 0.007 0.000 2.358 276 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 276 V C 2.302 178.269 176.094 -0.211 0.000 1.047 276 V CA 2.098 64.337 62.300 -0.103 0.000 1.035 276 V CB -1.014 30.781 31.823 -0.047 0.000 0.658 276 V HN 0.492 nan 8.190 nan 0.000 0.452 277 T N 0.554 114.986 114.554 -0.203 0.000 2.684 277 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 277 T C 2.083 176.575 174.700 -0.347 0.000 1.036 277 T CA 1.763 63.728 62.100 -0.224 0.000 1.148 277 T CB -0.422 68.338 68.868 -0.179 0.000 0.863 277 T HN 0.570 nan 8.240 nan 0.000 0.436 278 A N 1.169 123.623 122.820 -0.609 0.000 1.902 278 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 278 A C 2.238 179.636 177.584 -0.310 0.000 1.181 278 A CA 1.377 53.053 52.037 -0.602 0.000 0.623 278 A CB -0.826 17.771 19.000 -0.671 0.000 0.818 278 A HN 0.419 nan 8.150 nan 0.000 0.443 279 L N -0.159 120.833 121.223 -0.385 0.000 2.012 279 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 279 L C 2.577 179.211 176.870 -0.393 0.000 1.073 279 L CA 2.706 57.215 54.840 -0.551 0.000 0.748 279 L CB -0.834 40.586 42.059 -1.065 0.000 0.891 279 L HN 0.326 nan 8.230 nan 0.000 0.431 280 S N -1.398 114.108 115.700 -0.323 0.000 2.399 280 S HA -0.206 4.263 4.470 -0.002 0.000 0.231 280 S C 2.253 176.751 174.600 -0.170 0.000 1.022 280 S CA 1.221 59.280 58.200 -0.235 0.000 0.983 280 S CB -0.817 62.274 63.200 -0.181 0.000 0.803 280 S HN 0.793 nan 8.310 nan 0.000 0.480 281 C N 1.921 121.149 119.300 -0.121 0.000 2.500 281 C HA 0.389 4.848 4.460 -0.002 0.000 0.273 281 C C 1.600 176.537 174.990 -0.088 0.000 1.428 281 C CA -1.031 57.954 59.018 -0.056 0.000 1.766 281 C CB -2.613 25.171 27.740 0.074 0.000 1.817 281 C HN 0.733 nan 8.230 nan 0.000 0.543 282 C N 0.918 120.131 119.300 -0.145 0.000 2.534 282 C HA 0.405 4.864 4.460 -0.002 0.000 0.385 282 C C 0.625 175.465 174.990 -0.249 0.000 1.264 282 C CA -0.578 58.327 59.018 -0.189 0.000 2.342 282 C CB 0.032 27.643 27.740 -0.215 0.000 2.564 282 C HN 0.674 nan 8.230 nan 0.000 0.603 283 Q N 1.817 121.421 119.800 -0.328 0.000 2.286 283 Q HA 0.002 4.341 4.340 -0.002 0.000 0.290 283 Q C 1.393 177.127 176.000 -0.445 0.000 1.049 283 Q CA 0.974 56.503 55.803 -0.456 0.000 0.923 283 Q CB 0.741 29.001 28.738 -0.796 0.000 1.183 283 Q HN 1.023 nan 8.270 nan 0.000 0.383 284 E N 2.964 122.958 120.200 -0.343 0.000 2.268 284 E HA -0.137 4.212 4.350 -0.002 0.000 0.195 284 E C 0.983 177.443 176.600 -0.234 0.000 0.995 284 E CA 1.159 57.407 56.400 -0.253 0.000 0.836 284 E CB 0.031 29.619 29.700 -0.186 0.000 0.763 284 E HN 0.568 nan 8.360 nan 0.000 0.491 285 A N 0.545 123.188 122.820 -0.295 0.000 1.997 285 A HA 0.057 4.375 4.320 -0.002 0.000 0.212 285 A C 1.209 178.748 177.584 -0.075 0.000 1.178 285 A CA 0.672 52.616 52.037 -0.155 0.000 0.698 285 A CB -0.211 18.748 19.000 -0.069 0.000 0.842 285 A HN 0.548 nan 8.150 nan 0.000 0.458 286 Y N -3.145 117.089 120.300 -0.110 0.000 2.729 286 Y HA 0.522 5.071 4.550 -0.001 0.000 0.266 286 Y C 0.674 176.458 175.900 -0.193 0.000 1.064 286 Y CA -1.140 56.884 58.100 -0.126 0.000 1.251 286 Y CB -0.796 37.597 38.460 -0.111 0.000 1.379 286 Y HN 0.094 nan 8.280 nan 0.000 0.569 287 G N 1.351 109.983 108.800 -0.280 0.000 2.544 287 G HA2 0.451 4.409 3.960 -0.002 0.000 0.242 287 G HA3 0.451 4.409 3.960 -0.002 0.000 0.242 287 G C -1.014 173.752 174.900 -0.222 0.000 1.247 287 G CA -0.116 44.810 45.100 -0.290 0.000 0.840 287 G HN 0.119 nan 8.290 nan 0.000 0.578 288 V N 0.436 120.189 119.914 -0.268 0.000 2.588 288 V HA 0.589 4.708 4.120 -0.002 0.000 0.304 288 V C -0.031 175.979 176.094 -0.140 0.000 1.042 288 V CA -0.723 61.496 62.300 -0.135 0.000 0.877 288 V CB 1.822 33.638 31.823 -0.011 0.000 0.996 288 V HN 0.799 nan 8.190 nan 0.000 0.425 289 S N 3.534 119.184 115.700 -0.082 0.000 2.502 289 S HA 0.779 5.248 4.470 -0.002 0.000 0.304 289 S C -0.967 173.671 174.600 0.064 0.000 1.097 289 S CA -0.432 57.719 58.200 -0.081 0.000 1.045 289 S CB 1.571 64.702 63.200 -0.116 0.000 1.019 289 S HN 0.479 nan 8.310 nan 0.000 0.481 290 V N 6.383 126.247 119.914 -0.084 0.000 2.417 290 V HA 0.495 4.614 4.120 -0.002 0.000 0.291 290 V C -0.242 175.907 176.094 0.092 0.000 1.024 290 V CA -0.674 61.635 62.300 0.014 0.000 0.861 290 V CB 1.492 33.316 31.823 0.002 0.000 0.985 290 V HN 0.820 nan 8.190 nan 0.000 0.436 291 I N 4.193 124.797 120.570 0.057 0.000 2.325 291 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 291 I C 1.008 177.148 176.117 0.039 0.000 1.019 291 I CA 0.163 61.486 61.300 0.038 0.000 1.302 291 I CB 1.462 39.414 38.000 -0.080 0.000 1.401 291 I HN 0.649 nan 8.210 nan 0.000 0.485 292 T N 3.494 118.103 114.554 0.091 0.000 2.999 292 T HA 0.113 4.462 4.350 -0.002 0.000 0.247 292 T C 1.045 175.796 174.700 0.084 0.000 1.012 292 T CA -0.024 62.129 62.100 0.089 0.000 1.048 292 T CB 0.387 69.332 68.868 0.127 0.000 1.020 292 T HN 0.739 nan 8.240 nan 0.000 0.478 293 G N 1.583 110.441 108.800 0.097 0.000 2.491 293 G HA2 0.394 4.353 3.960 -0.002 0.000 0.238 293 G HA3 0.394 4.353 3.960 -0.002 0.000 0.238 293 G C -0.339 174.609 174.900 0.080 0.000 1.277 293 G CA -0.232 44.934 45.100 0.110 0.000 0.851 293 G HN 0.260 nan 8.290 nan 0.000 0.573 294 V N 5.109 125.098 119.914 0.125 0.000 2.406 294 V HA 0.267 4.386 4.120 -0.002 0.000 0.272 294 V C -1.331 174.757 176.094 -0.010 0.000 1.043 294 V CA -1.139 61.205 62.300 0.072 0.000 0.915 294 V CB 1.411 33.331 31.823 0.162 0.000 0.988 294 V HN 0.705 nan 8.190 nan 0.000 0.466 295 P HA 0.343 nan 4.420 nan 0.000 0.276 295 P C -2.840 174.392 177.300 -0.113 0.000 1.244 295 P CA -1.973 61.086 63.100 -0.069 0.000 0.801 295 P CB 0.294 31.960 31.700 -0.057 0.000 1.006 296 P HA 0.111 nan 4.420 nan 0.000 0.271 296 P C -0.330 176.929 177.300 -0.068 0.000 1.216 296 P CA 0.172 63.207 63.100 -0.109 0.000 0.771 296 P CB -0.052 31.602 31.700 -0.076 0.000 0.864 297 D N 2.030 122.394 120.400 -0.059 0.000 2.586 297 D HA -0.021 4.618 4.640 -0.002 0.000 0.234 297 D C 0.104 176.388 176.300 -0.026 0.000 1.132 297 D CA 1.257 55.237 54.000 -0.034 0.000 0.860 297 D CB -0.102 40.685 40.800 -0.022 0.000 1.159 297 D HN 0.315 nan 8.370 nan 0.000 0.490 298 S N 0.629 116.316 115.700 -0.022 0.000 3.261 298 S HA -0.245 4.224 4.470 -0.002 0.000 0.287 298 S C -0.179 174.410 174.600 -0.018 0.000 1.281 298 S CA 0.625 58.815 58.200 -0.017 0.000 1.053 298 S CB -1.357 61.836 63.200 -0.011 0.000 1.251 298 S HN 0.744 nan 8.310 nan 0.000 0.659 299 Q N 0.777 120.564 119.800 -0.023 0.000 2.256 299 Q HA 0.440 4.779 4.340 -0.002 0.000 0.257 299 Q C -0.074 175.914 176.000 -0.020 0.000 0.936 299 Q CA -0.333 55.459 55.803 -0.019 0.000 0.903 299 Q CB 0.971 29.697 28.738 -0.020 0.000 1.263 299 Q HN 0.428 nan 8.270 nan 0.000 0.440 300 N N 1.661 120.353 118.700 -0.013 0.000 2.487 300 N HA 0.358 5.097 4.740 -0.002 0.000 0.292 300 N C -0.777 174.733 175.510 0.001 0.000 1.108 300 N CA -0.569 52.475 53.050 -0.011 0.000 0.956 300 N CB 0.984 39.467 38.487 -0.006 0.000 1.176 300 N HN 0.301 nan 8.380 nan 0.000 0.484 301 L N -0.634 120.596 121.223 0.011 0.000 2.416 301 L HA 0.645 4.984 4.340 -0.002 0.000 0.262 301 L C 0.270 177.168 176.870 0.047 0.000 1.093 301 L CA -0.420 54.443 54.840 0.038 0.000 0.801 301 L CB 1.089 43.193 42.059 0.075 0.000 1.191 301 L HN 0.297 nan 8.230 nan 0.000 0.459 302 S N 1.541 117.270 115.700 0.048 0.000 2.473 302 S HA 0.904 5.373 4.470 -0.002 0.000 0.307 302 S C -0.612 174.015 174.600 0.045 0.000 1.094 302 S CA -0.640 57.584 58.200 0.040 0.000 1.070 302 S CB 0.723 63.935 63.200 0.020 0.000 1.019 302 S HN 0.875 nan 8.310 nan 0.000 0.480 303 M N 3.042 122.669 119.600 0.045 0.000 2.520 303 M HA 0.570 5.048 4.480 -0.002 0.000 0.280 303 M C -1.256 175.043 176.300 -0.002 0.000 1.232 303 M CA -0.756 54.553 55.300 0.014 0.000 0.892 303 M CB 1.168 33.786 32.600 0.031 0.000 1.728 303 M HN 0.397 nan 8.290 nan 0.000 0.475 304 N N 2.529 121.205 118.700 -0.040 0.000 2.408 304 N HA 0.412 5.151 4.740 -0.002 0.000 0.257 304 N C -2.011 173.471 175.510 -0.048 0.000 1.064 304 N CA -1.719 51.308 53.050 -0.039 0.000 0.952 304 N CB 1.342 39.798 38.487 -0.052 0.000 1.093 304 N HN 0.596 nan 8.380 nan 0.000 0.490 305 P HA -0.076 nan 4.420 nan 0.000 0.234 305 P C 1.391 178.667 177.300 -0.039 0.000 1.167 305 P CA 0.503 63.593 63.100 -0.018 0.000 0.763 305 P CB 0.295 31.999 31.700 0.006 0.000 0.835 306 M N -0.672 118.900 119.600 -0.048 0.000 2.346 306 M HA -0.072 4.407 4.480 -0.002 0.000 0.263 306 M C 2.079 178.328 176.300 -0.084 0.000 1.064 306 M CA 1.032 56.298 55.300 -0.057 0.000 1.083 306 M CB -1.417 31.152 32.600 -0.053 0.000 1.399 306 M HN 0.035 nan 8.290 nan 0.000 0.435 307 L N -0.747 120.407 121.223 -0.114 0.000 2.127 307 L HA -0.230 4.108 4.340 -0.002 0.000 0.211 307 L C 2.220 178.993 176.870 -0.161 0.000 1.089 307 L CA 1.021 55.761 54.840 -0.167 0.000 0.757 307 L CB -0.539 41.372 42.059 -0.247 0.000 0.899 307 L HN 0.292 nan 8.230 nan 0.000 0.434 308 L N -1.498 119.656 121.223 -0.115 0.000 2.202 308 L HA -0.124 4.214 4.340 -0.002 0.000 0.205 308 L C 2.383 179.222 176.870 -0.050 0.000 1.083 308 L CA 0.199 54.995 54.840 -0.073 0.000 0.790 308 L CB -0.304 41.748 42.059 -0.011 0.000 0.942 308 L HN 0.167 nan 8.230 nan 0.000 0.452 309 L N 0.321 121.518 121.223 -0.044 0.000 2.127 309 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 309 L C 2.714 179.560 176.870 -0.039 0.000 1.089 309 L CA 1.914 56.735 54.840 -0.032 0.000 0.757 309 L CB -0.417 41.625 42.059 -0.028 0.000 0.899 309 L HN 0.334 nan 8.230 nan 0.000 0.434 310 S N -1.608 114.057 115.700 -0.058 0.000 2.474 310 S HA 0.148 4.616 4.470 -0.002 0.000 0.235 310 S C 1.563 176.127 174.600 -0.060 0.000 0.997 310 S CA 0.649 58.812 58.200 -0.063 0.000 0.949 310 S CB -0.124 63.025 63.200 -0.085 0.000 0.766 310 S HN 0.647 nan 8.310 nan 0.000 0.517 311 G N 0.473 109.238 108.800 -0.060 0.000 2.613 311 G HA2 -0.100 3.858 3.960 -0.002 0.000 0.199 311 G HA3 -0.100 3.858 3.960 -0.002 0.000 0.199 311 G C 0.062 174.926 174.900 -0.059 0.000 0.991 311 G CA -0.699 44.374 45.100 -0.044 0.000 0.756 311 G HN 0.432 nan 8.290 nan 0.000 0.515 312 R N 0.853 121.294 120.500 -0.099 0.000 2.734 312 R HA 0.470 4.809 4.340 -0.002 0.000 0.266 312 R C -0.337 175.929 176.300 -0.056 0.000 1.044 312 R CA 0.746 56.775 56.100 -0.118 0.000 1.128 312 R CB 0.366 30.553 30.300 -0.190 0.000 1.010 312 R HN 0.132 nan 8.270 nan 0.000 0.461 313 T N 1.839 116.372 114.554 -0.035 0.000 2.797 313 T HA 0.257 4.606 4.350 -0.002 0.000 0.279 313 T C -1.272 173.492 174.700 0.107 0.000 0.991 313 T CA -0.453 61.670 62.100 0.039 0.000 0.979 313 T CB 0.871 69.761 68.868 0.037 0.000 0.943 313 T HN 0.398 nan 8.240 nan 0.000 0.444 314 W N 5.305 126.568 121.300 -0.061 0.000 2.683 314 W HA 0.609 5.268 4.660 -0.002 0.000 0.329 314 W C -0.738 175.747 176.519 -0.056 0.000 1.037 314 W CA -1.575 55.729 57.345 -0.069 0.000 1.232 314 W CB 0.981 30.400 29.460 -0.068 0.000 1.390 314 W HN 0.703 nan 8.180 nan 0.000 0.465 315 K N 3.785 124.249 120.400 0.108 0.000 2.555 315 K HA 0.922 5.241 4.320 -0.002 0.000 0.279 315 K C -0.694 175.838 176.600 -0.112 0.000 0.986 315 K CA -1.000 55.257 56.287 -0.049 0.000 0.880 315 K CB 1.772 34.272 32.500 -0.000 0.000 1.474 315 K HN 0.539 nan 8.250 nan 0.000 0.433 316 G N -0.463 108.254 108.800 -0.138 0.000 2.733 316 G HA2 0.829 4.788 3.960 -0.002 0.000 0.288 316 G HA3 0.829 4.788 3.960 -0.002 0.000 0.288 316 G C -1.687 173.152 174.900 -0.101 0.000 1.373 316 G CA -0.656 44.369 45.100 -0.124 0.000 0.895 316 G HN 0.817 nan 8.290 nan 0.000 0.479 317 A N -0.565 122.204 122.820 -0.086 0.000 2.608 317 A HA 0.674 4.992 4.320 -0.002 0.000 0.292 317 A C -1.535 176.009 177.584 -0.067 0.000 1.066 317 A CA -0.525 51.459 52.037 -0.088 0.000 0.676 317 A CB 1.313 20.279 19.000 -0.057 0.000 1.277 317 A HN 0.621 nan 8.150 nan 0.000 0.413 318 I N 1.147 121.671 120.570 -0.076 0.000 2.392 318 I HA 0.422 4.590 4.170 -0.002 0.000 0.295 318 I C 0.502 176.757 176.117 0.230 0.000 0.985 318 I CA -0.124 61.209 61.300 0.056 0.000 1.221 318 I CB 0.863 38.815 38.000 -0.079 0.000 1.366 318 I HN 0.940 nan 8.210 nan 0.000 0.467 319 F N 5.687 125.736 119.950 0.165 0.000 3.074 319 F HA -0.251 4.275 4.527 -0.002 0.000 0.287 319 F C 1.238 177.127 175.800 0.148 0.000 0.932 319 F CA 0.976 59.076 58.000 0.167 0.000 0.995 319 F CB -1.177 37.784 39.000 -0.065 0.000 0.966 319 F HN 0.890 nan 8.300 nan 0.000 0.721 320 G N -0.030 108.765 108.800 -0.009 0.000 2.187 320 G HA2 0.065 4.024 3.960 -0.002 0.000 0.261 320 G HA3 0.065 4.024 3.960 -0.002 0.000 0.261 320 G C 2.222 176.890 174.900 -0.387 0.000 1.000 320 G CA 1.172 46.147 45.100 -0.209 0.000 0.718 320 G HN 2.346 nan 8.290 nan 0.000 0.519 321 G N -1.982 106.714 108.800 -0.173 0.000 2.189 321 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.267 321 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.267 321 G C 0.362 175.179 174.900 -0.138 0.000 0.975 321 G CA 0.566 45.571 45.100 -0.157 0.000 0.644 321 G HN 1.193 nan 8.290 nan 0.000 0.537 322 F N 1.513 121.457 119.950 -0.010 0.000 2.456 322 F HA 0.397 4.923 4.527 -0.001 0.000 0.358 322 F C 1.325 177.220 175.800 0.157 0.000 1.095 322 F CA -0.285 57.734 58.000 0.031 0.000 1.216 322 F CB 0.778 39.713 39.000 -0.107 0.000 1.125 322 F HN -0.073 nan 8.300 nan 0.000 0.549 323 K N 2.310 122.901 120.400 0.318 0.000 2.419 323 K HA 0.031 4.349 4.320 -0.002 0.000 0.282 323 K C 1.178 177.924 176.600 0.243 0.000 1.056 323 K CA 0.199 56.621 56.287 0.225 0.000 1.035 323 K CB 0.539 33.133 32.500 0.158 0.000 0.921 323 K HN 0.796 nan 8.250 nan 0.000 0.472 324 S N 3.357 119.174 115.700 0.195 0.000 2.355 324 S HA -0.199 4.270 4.470 -0.002 0.000 0.222 324 S C 1.897 176.562 174.600 0.107 0.000 1.031 324 S CA 0.878 59.192 58.200 0.189 0.000 0.993 324 S CB -0.042 63.104 63.200 -0.089 0.000 0.859 324 S HN 0.638 nan 8.310 nan 0.000 0.453 325 K N 1.007 121.436 120.400 0.048 0.000 2.155 325 K HA -0.055 4.264 4.320 -0.002 0.000 0.203 325 K C 1.336 177.965 176.600 0.048 0.000 1.052 325 K CA 1.366 57.671 56.287 0.031 0.000 0.948 325 K CB -0.142 32.363 32.500 0.009 0.000 0.728 325 K HN 0.281 nan 8.250 nan 0.000 0.448 326 D N -0.235 120.205 120.400 0.066 0.000 2.117 326 D HA -0.073 4.566 4.640 -0.002 0.000 0.198 326 D C 1.738 178.078 176.300 0.067 0.000 0.982 326 D CA 1.127 55.168 54.000 0.067 0.000 0.828 326 D CB 0.049 40.898 40.800 0.083 0.000 0.967 326 D HN 0.099 nan 8.370 nan 0.000 0.464 327 S N -0.237 115.511 115.700 0.081 0.000 2.421 327 S HA -0.008 4.461 4.470 -0.002 0.000 0.224 327 S C 2.308 176.879 174.600 -0.049 0.000 1.035 327 S CA -0.004 58.200 58.200 0.007 0.000 0.953 327 S CB 0.128 63.307 63.200 -0.034 0.000 0.810 327 S HN 0.030 nan 8.310 nan 0.000 0.497 328 V N 3.171 123.101 119.914 0.028 0.000 2.287 328 V HA -0.126 3.993 4.120 -0.002 0.000 0.248 328 V C -0.837 175.276 176.094 0.032 0.000 1.053 328 V CA 1.894 64.220 62.300 0.044 0.000 1.027 328 V CB -1.590 30.296 31.823 0.105 0.000 0.646 328 V HN 0.332 nan 8.190 nan 0.000 0.447 329 P HA -0.124 nan 4.420 nan 0.000 0.217 329 P C 1.562 178.883 177.300 0.035 0.000 1.150 329 P CA 1.356 64.476 63.100 0.033 0.000 0.832 329 P CB -0.041 31.677 31.700 0.029 0.000 0.787 330 K N -0.649 119.769 120.400 0.030 0.000 2.097 330 K HA -0.034 4.285 4.320 -0.002 0.000 0.205 330 K C 2.058 178.696 176.600 0.063 0.000 1.050 330 K CA 1.025 57.337 56.287 0.041 0.000 0.938 330 K CB -0.668 31.857 32.500 0.042 0.000 0.718 330 K HN 0.153 nan 8.250 nan 0.000 0.442 331 L N 0.624 121.873 121.223 0.043 0.000 2.046 331 L HA -0.189 4.149 4.340 -0.002 0.000 0.208 331 L C 2.334 179.333 176.870 0.215 0.000 1.077 331 L CA 0.888 55.814 54.840 0.144 0.000 0.747 331 L CB -0.456 41.608 42.059 0.009 0.000 0.896 331 L HN -0.025 nan 8.230 nan 0.000 0.432 332 V N 0.010 119.996 119.914 0.119 0.000 2.343 332 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 332 V C 2.741 178.880 176.094 0.075 0.000 1.051 332 V CA 1.808 64.171 62.300 0.106 0.000 1.036 332 V CB -0.866 30.998 31.823 0.068 0.000 0.654 332 V HN 0.488 nan 8.190 nan 0.000 0.451 333 A N -0.160 122.686 122.820 0.043 0.000 1.933 333 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 333 A C 1.976 179.536 177.584 -0.040 0.000 1.175 333 A CA 2.016 54.054 52.037 0.002 0.000 0.628 333 A CB -0.589 18.417 19.000 0.010 0.000 0.814 333 A HN 0.543 nan 8.150 nan 0.000 0.444 334 D N -1.096 119.301 120.400 -0.006 0.000 2.117 334 D HA -0.123 4.515 4.640 -0.002 0.000 0.197 334 D C 1.583 177.664 176.300 -0.364 0.000 0.987 334 D CA 1.183 55.143 54.000 -0.065 0.000 0.829 334 D CB -0.458 40.431 40.800 0.148 0.000 0.961 334 D HN 0.468 nan 8.370 nan 0.000 0.460 335 F N 1.643 121.170 119.950 -0.706 0.000 2.102 335 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 335 F C 2.237 177.742 175.800 -0.492 0.000 1.105 335 F CA 1.306 58.715 58.000 -0.985 0.000 1.239 335 F CB -0.318 38.215 39.000 -0.778 0.000 0.991 335 F HN -0.156 nan 8.300 nan 0.000 0.474 336 M N 0.107 119.462 119.600 -0.409 0.000 2.279 336 M HA -0.107 4.372 4.480 -0.002 0.000 0.264 336 M C 2.072 178.156 176.300 -0.359 0.000 1.062 336 M CA 1.581 56.647 55.300 -0.389 0.000 1.099 336 M CB -1.301 31.206 32.600 -0.155 0.000 1.394 336 M HN 0.322 nan 8.290 nan 0.000 0.426 337 A N 0.430 123.070 122.820 -0.301 0.000 2.278 337 A HA 0.081 4.400 4.320 -0.002 0.000 0.212 337 A C 0.829 178.257 177.584 -0.261 0.000 1.213 337 A CA 0.046 51.947 52.037 -0.225 0.000 0.840 337 A CB -0.396 18.522 19.000 -0.137 0.000 0.866 337 A HN 0.568 nan 8.150 nan 0.000 0.489 338 K N -1.116 119.036 120.400 -0.412 0.000 3.192 338 K HA -0.193 4.125 4.320 -0.002 0.000 0.278 338 K C 0.543 176.992 176.600 -0.252 0.000 1.164 338 K CA 1.167 57.227 56.287 -0.379 0.000 0.816 338 K CB -1.449 30.894 32.500 -0.261 0.000 1.256 338 K HN 0.586 nan 8.250 nan 0.000 0.497 339 K N 0.010 120.244 120.400 -0.277 0.000 2.365 339 K HA 0.016 4.335 4.320 -0.002 0.000 0.197 339 K C 0.536 177.183 176.600 0.078 0.000 1.042 339 K CA 1.077 57.324 56.287 -0.066 0.000 0.987 339 K CB 0.055 32.572 32.500 0.028 0.000 0.779 339 K HN 0.354 nan 8.250 nan 0.000 0.484 340 F N -2.027 117.902 119.950 -0.035 0.000 2.713 340 F HA 0.653 5.179 4.527 -0.002 0.000 0.311 340 F C -1.556 174.242 175.800 -0.004 0.000 1.141 340 F CA -1.822 56.160 58.000 -0.031 0.000 0.939 340 F CB 0.815 39.727 39.000 -0.146 0.000 1.325 340 F HN -0.299 nan 8.300 nan 0.000 0.453 341 A N 1.401 124.386 122.820 0.276 0.000 2.340 341 A HA 0.808 5.126 4.320 -0.002 0.000 0.331 341 A C -0.505 177.201 177.584 0.204 0.000 1.140 341 A CA -0.726 51.442 52.037 0.219 0.000 0.801 341 A CB 1.273 20.360 19.000 0.145 0.000 1.234 341 A HN 0.983 nan 8.150 nan 0.000 0.469 342 L N 0.134 121.446 121.223 0.148 0.000 2.609 342 L HA 0.106 4.445 4.340 -0.002 0.000 0.230 342 L C 1.110 177.995 176.870 0.025 0.000 1.064 342 L CA 0.109 54.932 54.840 -0.029 0.000 0.873 342 L CB -0.105 41.759 42.059 -0.325 0.000 1.139 342 L HN 0.657 nan 8.230 nan 0.000 0.490 343 D N 1.160 121.600 120.400 0.068 0.000 2.172 343 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 343 D C -0.685 175.643 176.300 0.046 0.000 0.999 343 D CA 1.497 55.527 54.000 0.050 0.000 0.856 343 D CB -1.237 39.596 40.800 0.055 0.000 0.934 343 D HN 0.240 nan 8.370 nan 0.000 0.453 344 P HA -0.061 nan 4.420 nan 0.000 0.221 344 P C 1.403 178.740 177.300 0.062 0.000 1.145 344 P CA 0.736 63.874 63.100 0.063 0.000 0.795 344 P CB -0.023 31.727 31.700 0.083 0.000 0.775 345 L N -1.946 119.317 121.223 0.067 0.000 2.446 345 L HA 0.090 4.429 4.340 -0.002 0.000 0.219 345 L C 1.070 177.969 176.870 0.048 0.000 1.116 345 L CA 0.203 55.083 54.840 0.068 0.000 0.844 345 L CB -0.250 41.859 42.059 0.084 0.000 0.970 345 L HN -0.094 nan 8.230 nan 0.000 0.457 346 I N 0.473 121.062 120.570 0.032 0.000 2.297 346 I HA 0.043 4.212 4.170 -0.002 0.000 0.291 346 I C 1.211 177.331 176.117 0.004 0.000 1.033 346 I CA -0.055 61.258 61.300 0.022 0.000 1.253 346 I CB 1.508 39.512 38.000 0.008 0.000 1.396 346 I HN 0.072 nan 8.210 nan 0.000 0.476 347 T N 0.564 115.132 114.554 0.025 0.000 2.990 347 T HA 0.211 4.560 4.350 -0.002 0.000 0.249 347 T C 0.345 174.841 174.700 -0.340 0.000 1.039 347 T CA 0.267 62.317 62.100 -0.083 0.000 1.036 347 T CB 0.026 68.920 68.868 0.043 0.000 0.994 347 T HN 0.516 nan 8.240 nan 0.000 0.489 348 H N -0.490 118.567 119.070 -0.022 0.000 2.974 348 H HA 0.697 5.252 4.556 -0.002 0.000 0.366 348 H C -1.610 173.698 175.328 -0.033 0.000 1.155 348 H CA -0.743 55.288 56.048 -0.029 0.000 1.186 348 H CB 2.308 32.046 29.762 -0.038 0.000 1.799 348 H HN 0.032 nan 8.280 nan 0.000 0.541 349 V N 4.345 124.301 119.914 0.071 0.000 2.483 349 V HA 0.424 4.543 4.120 -0.002 0.000 0.297 349 V C -0.675 175.428 176.094 0.016 0.000 1.027 349 V CA -0.542 61.774 62.300 0.027 0.000 0.855 349 V CB 1.350 33.177 31.823 0.006 0.000 0.995 349 V HN 0.497 nan 8.190 nan 0.000 0.424 350 L N 6.165 127.382 121.223 -0.011 0.000 2.354 350 L HA 0.652 4.990 4.340 -0.002 0.000 0.264 350 L C -2.477 174.356 176.870 -0.062 0.000 1.008 350 L CA -2.129 52.690 54.840 -0.035 0.000 0.819 350 L CB 3.156 45.182 42.059 -0.055 0.000 1.339 350 L HN 0.370 nan 8.230 nan 0.000 0.420 351 P HA -0.039 nan 4.420 nan 0.000 0.269 351 P C 0.533 177.762 177.300 -0.119 0.000 1.209 351 P CA -0.146 62.911 63.100 -0.072 0.000 0.776 351 P CB 0.580 32.252 31.700 -0.047 0.000 0.876 352 F N 2.777 122.512 119.950 -0.358 0.000 2.154 352 F HA -0.235 4.290 4.527 -0.002 0.000 0.301 352 F C 1.691 177.318 175.800 -0.289 0.000 1.087 352 F CA 1.899 59.611 58.000 -0.479 0.000 1.274 352 F CB -0.643 37.866 39.000 -0.817 0.000 1.009 352 F HN 0.277 nan 8.300 nan 0.000 0.485 353 E N 0.254 120.264 120.200 -0.317 0.000 2.267 353 E HA -0.177 4.172 4.350 -0.002 0.000 0.197 353 E C 1.369 177.783 176.600 -0.309 0.000 0.998 353 E CA 1.189 57.392 56.400 -0.328 0.000 0.830 353 E CB -0.289 29.337 29.700 -0.122 0.000 0.751 353 E HN 0.413 nan 8.360 nan 0.000 0.491 354 K N 0.222 120.464 120.400 -0.263 0.000 2.500 354 K HA 0.193 4.512 4.320 -0.002 0.000 0.206 354 K C 1.386 177.854 176.600 -0.220 0.000 1.034 354 K CA -0.168 56.003 56.287 -0.193 0.000 1.179 354 K CB 0.122 32.548 32.500 -0.122 0.000 0.884 354 K HN 0.157 nan 8.250 nan 0.000 0.493 355 I N 1.191 121.542 120.570 -0.365 0.000 2.194 355 I HA -0.397 3.772 4.170 -0.002 0.000 0.246 355 I C 1.508 177.576 176.117 -0.081 0.000 1.093 355 I CA 1.568 62.659 61.300 -0.348 0.000 1.355 355 I CB 0.103 37.677 38.000 -0.709 0.000 1.046 355 I HN 0.327 nan 8.210 nan 0.000 0.413 356 N N 0.763 119.421 118.700 -0.069 0.000 2.166 356 N HA -0.211 4.527 4.740 -0.002 0.000 0.186 356 N C 1.702 177.250 175.510 0.064 0.000 1.019 356 N CA 1.555 54.639 53.050 0.056 0.000 0.856 356 N CB -0.282 38.213 38.487 0.013 0.000 0.993 356 N HN 0.475 nan 8.380 nan 0.000 0.426 357 E N 0.190 120.382 120.200 -0.012 0.000 2.110 357 E HA -0.076 4.273 4.350 -0.002 0.000 0.193 357 E C 2.043 178.615 176.600 -0.048 0.000 0.988 357 E CA 1.162 57.544 56.400 -0.031 0.000 0.804 357 E CB -0.571 29.096 29.700 -0.056 0.000 0.745 357 E HN 0.406 nan 8.360 nan 0.000 0.458 358 G N -0.357 108.408 108.800 -0.059 0.000 2.408 358 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 358 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 358 G C 1.209 176.022 174.900 -0.144 0.000 1.150 358 G CA 0.390 45.409 45.100 -0.134 0.000 0.776 358 G HN 0.161 nan 8.290 nan 0.000 0.542 359 F N 1.498 121.398 119.950 -0.083 0.000 2.186 359 F HA 0.027 4.552 4.527 -0.002 0.000 0.299 359 F C 2.401 178.185 175.800 -0.026 0.000 1.090 359 F CA 1.262 59.253 58.000 -0.015 0.000 1.307 359 F CB -0.002 39.048 39.000 0.083 0.000 1.019 359 F HN 0.062 nan 8.300 nan 0.000 0.489 360 D N 0.190 120.659 120.400 0.115 0.000 2.144 360 D HA -0.141 4.497 4.640 -0.002 0.000 0.199 360 D C 2.448 178.732 176.300 -0.026 0.000 0.984 360 D CA 1.074 55.098 54.000 0.040 0.000 0.834 360 D CB -0.506 40.302 40.800 0.014 0.000 0.955 360 D HN 0.249 nan 8.370 nan 0.000 0.465 361 L N 0.140 121.305 121.223 -0.097 0.000 2.083 361 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 361 L C 2.397 179.189 176.870 -0.130 0.000 1.083 361 L CA 0.448 55.185 54.840 -0.172 0.000 0.752 361 L CB -0.270 41.570 42.059 -0.365 0.000 0.899 361 L HN 0.068 nan 8.230 nan 0.000 0.433 362 L N -0.119 121.029 121.223 -0.124 0.000 2.027 362 L HA -0.165 4.174 4.340 -0.002 0.000 0.206 362 L C 2.696 179.548 176.870 -0.030 0.000 1.074 362 L CA 1.663 56.446 54.840 -0.096 0.000 0.745 362 L CB -0.385 41.579 42.059 -0.159 0.000 0.898 362 L HN 0.053 nan 8.230 nan 0.000 0.433 363 R N -0.562 119.942 120.500 0.006 0.000 2.120 363 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 363 R C 2.249 178.560 176.300 0.019 0.000 1.123 363 R CA 1.362 57.484 56.100 0.036 0.000 0.975 363 R CB -0.538 29.801 30.300 0.065 0.000 0.866 363 R HN 0.635 nan 8.270 nan 0.000 0.446 364 S N -0.864 114.836 115.700 0.000 0.000 2.607 364 S HA 0.086 4.555 4.470 -0.002 0.000 0.224 364 S C 1.451 176.048 174.600 -0.005 0.000 0.969 364 S CA 0.479 58.677 58.200 -0.003 0.000 0.927 364 S CB 0.523 63.715 63.200 -0.013 0.000 0.772 364 S HN 0.520 nan 8.310 nan 0.000 0.533 365 G N 1.052 109.848 108.800 -0.007 0.000 2.176 365 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.253 365 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.253 365 G C 0.530 175.428 174.900 -0.002 0.000 0.979 365 G CA 0.383 45.481 45.100 -0.003 0.000 0.641 365 G HN 0.588 nan 8.290 nan 0.000 0.530 366 E N 0.225 120.418 120.200 -0.011 0.000 2.371 366 E HA 0.201 4.550 4.350 -0.002 0.000 0.194 366 E C 1.421 178.061 176.600 0.067 0.000 1.012 366 E CA 0.781 57.191 56.400 0.017 0.000 0.860 366 E CB 0.207 29.906 29.700 -0.001 0.000 0.811 366 E HN 0.680 nan 8.360 nan 0.000 0.502 367 S N -0.570 115.134 115.700 0.006 0.000 2.664 367 S HA 0.392 4.861 4.470 -0.002 0.000 0.304 367 S C 0.545 175.178 174.600 0.055 0.000 1.099 367 S CA -0.912 57.328 58.200 0.067 0.000 1.003 367 S CB 1.618 64.753 63.200 -0.108 0.000 1.092 367 S HN -0.136 nan 8.310 nan 0.000 0.525 368 I N 0.096 120.718 120.570 0.086 0.000 4.169 368 I HA 0.344 4.513 4.170 -0.002 0.000 0.230 368 I C 0.655 176.791 176.117 0.032 0.000 1.009 368 I CA 0.470 61.802 61.300 0.054 0.000 1.554 368 I CB -0.618 37.420 38.000 0.064 0.000 1.437 368 I HN 0.526 nan 8.210 nan 0.000 0.458 369 R N 1.248 121.775 120.500 0.045 0.000 2.445 369 R HA 0.429 4.768 4.340 -0.002 0.000 0.308 369 R C -0.872 175.451 176.300 0.038 0.000 0.961 369 R CA -0.317 55.794 56.100 0.017 0.000 0.862 369 R CB 1.302 31.616 30.300 0.022 0.000 1.144 369 R HN 0.197 nan 8.270 nan 0.000 0.447 370 T N 4.165 118.710 114.554 -0.016 0.000 2.771 370 T HA 0.412 4.761 4.350 -0.002 0.000 0.291 370 T C 0.464 175.149 174.700 -0.024 0.000 0.954 370 T CA -0.402 61.692 62.100 -0.009 0.000 1.045 370 T CB 0.714 69.524 68.868 -0.096 0.000 0.917 370 T HN 0.184 nan 8.240 nan 0.000 0.484 371 I N 4.391 124.961 120.570 -0.000 0.000 2.336 371 I HA 0.341 4.510 4.170 -0.002 0.000 0.292 371 I C 0.093 176.196 176.117 -0.023 0.000 0.991 371 I CA -0.826 60.473 61.300 -0.002 0.000 1.227 371 I CB 1.022 39.027 38.000 0.008 0.000 1.366 371 I HN 0.477 nan 8.210 nan 0.000 0.466 372 L N 6.113 127.315 121.223 -0.035 0.000 2.289 372 L HA 0.431 4.770 4.340 -0.002 0.000 0.285 372 L C 0.478 177.263 176.870 -0.142 0.000 1.049 372 L CA -0.466 54.313 54.840 -0.101 0.000 0.804 372 L CB 1.393 43.384 42.059 -0.114 0.000 1.195 372 L HN 0.651 nan 8.230 nan 0.000 0.428 373 T N -0.854 113.605 114.554 -0.158 0.000 2.823 373 T HA 0.605 4.954 4.350 -0.002 0.000 0.279 373 T C -0.242 174.333 174.700 -0.208 0.000 0.998 373 T CA -0.597 61.438 62.100 -0.107 0.000 0.994 373 T CB 1.145 70.002 68.868 -0.017 0.000 0.960 373 T HN 0.101 nan 8.240 nan 0.000 0.448 374 F N 0.000 119.941 119.950 -0.015 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 374 F CA 0.000 57.970 58.000 -0.049 0.000 1.383 374 F CB 0.000 38.890 39.000 -0.183 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574