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 1p1r_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 IVGVPPDSQN 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 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 T N 1.180 115.714 114.554 -0.033 0.000 3.129 2 T HA 0.636 4.986 4.350 -0.001 0.000 0.251 2 T C 0.851 175.514 174.700 -0.062 0.000 1.117 2 T CA 0.496 62.559 62.100 -0.063 0.000 1.034 2 T CB -0.095 68.706 68.868 -0.111 0.000 0.968 2 T HN 1.011 nan 8.240 nan 0.000 0.526 3 A N 0.908 123.704 122.820 -0.041 0.000 2.540 3 A HA 0.500 4.819 4.320 -0.001 0.000 0.239 3 A C 1.762 179.323 177.584 -0.039 0.000 1.061 3 A CA 0.276 52.291 52.037 -0.037 0.000 0.758 3 A CB -1.087 17.898 19.000 -0.025 0.000 0.991 3 A HN 1.424 nan 8.150 nan 0.000 0.502 4 G N 1.482 110.256 108.800 -0.043 0.000 2.184 4 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.264 4 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.264 4 G C 0.207 175.082 174.900 -0.043 0.000 0.975 4 G CA 1.119 46.194 45.100 -0.040 0.000 0.642 4 G HN 0.892 nan 8.290 nan 0.000 0.536 5 K N -0.285 120.084 120.400 -0.053 0.000 2.203 5 K HA 0.647 4.967 4.320 -0.001 0.000 0.251 5 K C 0.506 177.065 176.600 -0.068 0.000 0.944 5 K CA -0.922 55.333 56.287 -0.054 0.000 0.829 5 K CB 2.575 35.042 32.500 -0.055 0.000 1.125 5 K HN 0.038 nan 8.250 nan 0.000 0.430 6 V N 3.570 123.451 119.914 -0.055 0.000 2.673 6 V HA 0.030 4.149 4.120 -0.001 0.000 0.303 6 V C 0.284 176.328 176.094 -0.083 0.000 1.046 6 V CA 0.317 62.582 62.300 -0.057 0.000 1.126 6 V CB 0.104 31.909 31.823 -0.030 0.000 0.934 6 V HN 0.562 nan 8.190 nan 0.000 0.487 7 I N 5.120 125.622 120.570 -0.113 0.000 2.404 7 I HA 0.385 4.554 4.170 -0.001 0.000 0.293 7 I C 0.148 176.226 176.117 -0.065 0.000 0.992 7 I CA -0.573 60.627 61.300 -0.167 0.000 1.149 7 I CB 1.477 39.229 38.000 -0.412 0.000 1.315 7 I HN 0.535 nan 8.210 nan 0.000 0.446 8 K N 6.055 126.437 120.400 -0.030 0.000 2.234 8 K HA 0.568 4.888 4.320 -0.001 0.000 0.277 8 K C -0.770 175.875 176.600 0.075 0.000 1.038 8 K CA -0.456 55.853 56.287 0.037 0.000 0.888 8 K CB 1.311 33.834 32.500 0.039 0.000 1.091 8 K HN 0.776 nan 8.250 nan 0.000 0.467 9 C N 0.164 119.544 119.300 0.133 0.000 3.336 9 C HA 0.545 5.004 4.460 -0.001 0.000 0.339 9 C C -1.535 173.576 174.990 0.201 0.000 1.468 9 C CA -1.345 57.792 59.018 0.199 0.000 1.287 9 C CB 1.284 29.216 27.740 0.321 0.000 1.682 9 C HN 0.489 nan 8.230 nan 0.000 0.451 10 K N 1.148 121.693 120.400 0.242 0.000 2.172 10 K HA 0.816 5.135 4.320 -0.001 0.000 0.276 10 K C -0.038 176.765 176.600 0.337 0.000 1.013 10 K CA 0.257 56.711 56.287 0.278 0.000 0.913 10 K CB 1.421 34.122 32.500 0.335 0.000 1.055 10 K HN 1.200 nan 8.250 nan 0.000 0.461 11 A N 0.916 123.912 122.820 0.294 0.000 2.515 11 A HA 0.759 5.078 4.320 -0.001 0.000 0.296 11 A C -1.265 176.488 177.584 0.281 0.000 1.094 11 A CA -0.758 51.459 52.037 0.301 0.000 0.718 11 A CB 1.623 20.641 19.000 0.031 0.000 1.307 11 A HN 0.583 nan 8.150 nan 0.000 0.408 12 A N 0.964 123.986 122.820 0.336 0.000 2.260 12 A HA 0.586 4.905 4.320 -0.001 0.000 0.312 12 A C -0.415 177.245 177.584 0.126 0.000 1.321 12 A CA -0.290 51.837 52.037 0.150 0.000 0.928 12 A CB -0.206 18.777 19.000 -0.029 0.000 1.158 12 A HN 1.085 nan 8.150 nan 0.000 0.542 13 V N 3.561 123.485 119.914 0.017 0.000 2.481 13 V HA 0.311 4.430 4.120 -0.001 0.000 0.286 13 V C -0.168 175.802 176.094 -0.207 0.000 1.042 13 V CA -0.499 61.657 62.300 -0.241 0.000 0.928 13 V CB 1.417 32.858 31.823 -0.638 0.000 0.986 13 V HN 0.777 nan 8.190 nan 0.000 0.462 14 L N 4.405 125.484 121.223 -0.240 0.000 2.264 14 L HA 0.415 4.755 4.340 -0.001 0.000 0.287 14 L C 0.013 176.715 176.870 -0.281 0.000 1.039 14 L CA 0.302 54.976 54.840 -0.276 0.000 0.829 14 L CB 0.780 42.660 42.059 -0.300 0.000 1.211 14 L HN 0.735 nan 8.230 nan 0.000 0.427 15 W N 2.396 123.646 121.300 -0.084 0.000 2.576 15 W HA 0.218 4.878 4.660 -0.001 0.000 0.270 15 W C 0.640 177.125 176.519 -0.057 0.000 1.255 15 W CA -0.077 57.240 57.345 -0.046 0.000 1.314 15 W CB 0.462 29.899 29.460 -0.039 0.000 1.101 15 W HN 0.423 nan 8.180 nan 0.000 0.595 16 E N -0.226 120.040 120.200 0.111 0.000 2.366 16 E HA 0.080 4.429 4.350 -0.001 0.000 0.278 16 E C -0.801 175.765 176.600 -0.055 0.000 0.923 16 E CA -0.757 55.664 56.400 0.035 0.000 0.761 16 E CB 1.925 31.649 29.700 0.041 0.000 1.231 16 E HN -0.017 nan 8.360 nan 0.000 0.443 17 E N 2.392 122.559 120.200 -0.056 0.000 2.437 17 E HA -0.010 4.339 4.350 -0.001 0.000 0.263 17 E C -0.608 175.938 176.600 -0.090 0.000 1.030 17 E CA -0.011 56.338 56.400 -0.085 0.000 0.934 17 E CB 0.460 30.127 29.700 -0.055 0.000 0.943 17 E HN 0.508 nan 8.360 nan 0.000 0.444 18 K N -0.004 120.327 120.400 -0.114 0.000 3.209 18 K HA -0.155 4.165 4.320 -0.001 0.000 0.289 18 K C -0.682 175.852 176.600 -0.111 0.000 1.191 18 K CA 0.926 57.155 56.287 -0.097 0.000 0.851 18 K CB -0.921 31.547 32.500 -0.054 0.000 1.242 18 K HN 0.459 nan 8.250 nan 0.000 0.480 19 K N 0.121 120.425 120.400 -0.161 0.000 2.281 19 K HA 0.474 4.793 4.320 -0.001 0.000 0.242 19 K C -2.512 173.936 176.600 -0.253 0.000 0.971 19 K CA -2.386 53.809 56.287 -0.152 0.000 0.834 19 K CB 0.846 33.288 32.500 -0.096 0.000 1.181 19 K HN -0.245 nan 8.250 nan 0.000 0.435 20 P HA 0.093 nan 4.420 nan 0.000 0.268 20 P C -0.383 176.761 177.300 -0.260 0.000 1.208 20 P CA -0.043 62.942 63.100 -0.192 0.000 0.777 20 P CB 0.202 31.863 31.700 -0.065 0.000 0.875 21 F N -0.055 119.786 119.950 -0.182 0.000 2.553 21 F HA 0.168 4.695 4.527 -0.001 0.000 0.356 21 F C 1.476 177.230 175.800 -0.077 0.000 1.142 21 F CA 0.716 58.619 58.000 -0.161 0.000 1.322 21 F CB 0.224 39.070 39.000 -0.256 0.000 1.126 21 F HN 0.099 nan 8.300 nan 0.000 0.599 22 S N 3.887 119.692 115.700 0.174 0.000 2.498 22 S HA 0.495 4.964 4.470 -0.001 0.000 0.317 22 S C -0.613 174.068 174.600 0.135 0.000 1.090 22 S CA -0.875 57.430 58.200 0.174 0.000 1.089 22 S CB 0.053 63.464 63.200 0.352 0.000 0.997 22 S HN 0.367 nan 8.310 nan 0.000 0.470 23 I N 5.341 125.946 120.570 0.059 0.000 2.436 23 I HA 0.297 4.466 4.170 -0.001 0.000 0.289 23 I C 0.537 176.716 176.117 0.103 0.000 1.083 23 I CA 0.275 61.594 61.300 0.032 0.000 1.372 23 I CB 0.110 38.073 38.000 -0.062 0.000 1.408 23 I HN 0.650 nan 8.210 nan 0.000 0.516 24 E N 5.004 125.286 120.200 0.137 0.000 2.277 24 E HA 0.280 4.629 4.350 -0.001 0.000 0.266 24 E C -0.566 176.122 176.600 0.146 0.000 0.901 24 E CA -0.844 55.654 56.400 0.163 0.000 0.782 24 E CB 2.325 32.157 29.700 0.221 0.000 1.228 24 E HN 0.485 nan 8.360 nan 0.000 0.424 25 E N 1.654 121.936 120.200 0.137 0.000 2.257 25 E HA 0.277 4.626 4.350 -0.001 0.000 0.278 25 E C -0.489 176.190 176.600 0.131 0.000 1.049 25 E CA -0.489 55.988 56.400 0.128 0.000 0.876 25 E CB 0.779 30.542 29.700 0.106 0.000 1.035 25 E HN 0.318 nan 8.360 nan 0.000 0.419 26 V N 1.021 121.014 119.914 0.132 0.000 3.046 26 V HA 0.561 4.681 4.120 -0.001 0.000 0.316 26 V C -0.623 175.554 176.094 0.139 0.000 1.104 26 V CA -0.969 61.411 62.300 0.134 0.000 1.006 26 V CB 1.840 33.737 31.823 0.122 0.000 1.058 26 V HN 0.714 nan 8.190 nan 0.000 0.440 27 E N 1.320 121.603 120.200 0.139 0.000 2.151 27 E HA 0.603 4.952 4.350 -0.001 0.000 0.275 27 E C -1.350 175.332 176.600 0.136 0.000 0.936 27 E CA -0.703 55.762 56.400 0.108 0.000 0.777 27 E CB 2.229 31.973 29.700 0.073 0.000 1.108 27 E HN 0.623 nan 8.360 nan 0.000 0.401 28 V N 2.822 122.791 119.914 0.092 0.000 2.347 28 V HA 0.363 4.482 4.120 -0.001 0.000 0.280 28 V C 0.390 176.454 176.094 -0.050 0.000 1.021 28 V CA -0.770 61.551 62.300 0.035 0.000 0.847 28 V CB 1.054 32.929 31.823 0.087 0.000 0.990 28 V HN 0.800 nan 8.190 nan 0.000 0.444 29 A N 8.590 131.362 122.820 -0.081 0.000 2.448 29 A HA 0.557 4.877 4.320 -0.001 0.000 0.239 29 A C -1.975 175.560 177.584 -0.081 0.000 1.080 29 A CA -0.858 51.137 52.037 -0.071 0.000 0.779 29 A CB -0.198 18.762 19.000 -0.068 0.000 1.026 29 A HN 0.653 nan 8.150 nan 0.000 0.499 30 P HA 0.221 nan 4.420 nan 0.000 0.272 30 P C -2.715 174.548 177.300 -0.061 0.000 1.230 30 P CA -1.264 61.797 63.100 -0.064 0.000 0.788 30 P CB -0.265 31.402 31.700 -0.055 0.000 0.949 31 P HA 0.149 nan 4.420 nan 0.000 0.271 31 P C -0.062 177.206 177.300 -0.053 0.000 1.216 31 P CA 0.212 63.281 63.100 -0.052 0.000 0.771 31 P CB 0.893 32.569 31.700 -0.040 0.000 0.864 32 K N 1.518 121.887 120.400 -0.053 0.000 2.488 32 K HA 0.511 4.831 4.320 -0.001 0.000 0.255 32 K C 0.512 177.074 176.600 -0.065 0.000 1.036 32 K CA -0.780 55.476 56.287 -0.052 0.000 0.990 32 K CB 0.224 32.699 32.500 -0.042 0.000 1.304 32 K HN 0.480 nan 8.250 nan 0.000 0.505 33 A N 1.462 124.235 122.820 -0.080 0.000 2.567 33 A HA -0.051 4.268 4.320 -0.001 0.000 0.240 33 A C -0.072 177.458 177.584 -0.089 0.000 1.053 33 A CA 0.381 52.316 52.037 -0.169 0.000 0.755 33 A CB -0.558 18.351 19.000 -0.153 0.000 0.978 33 A HN 0.879 nan 8.150 nan 0.000 0.507 34 H N -0.221 118.831 119.070 -0.029 0.000 2.899 34 H HA -0.126 4.429 4.556 -0.001 0.000 0.282 34 H C -0.057 175.250 175.328 -0.035 0.000 1.198 34 H CA 1.583 57.613 56.048 -0.030 0.000 1.140 34 H CB -1.598 28.145 29.762 -0.031 0.000 1.317 34 H HN 0.901 nan 8.280 nan 0.000 0.375 35 E N -0.189 120.025 120.200 0.024 0.000 2.299 35 E HA 0.699 5.048 4.350 -0.001 0.000 0.265 35 E C -0.292 176.303 176.600 -0.008 0.000 0.911 35 E CA -1.052 55.349 56.400 0.000 0.000 0.789 35 E CB 3.018 32.703 29.700 -0.025 0.000 1.246 35 E HN -0.032 nan 8.360 nan 0.000 0.427 36 V N 1.670 121.581 119.914 -0.005 0.000 2.577 36 V HA 0.388 4.507 4.120 -0.001 0.000 0.303 36 V C -0.582 175.516 176.094 0.006 0.000 1.042 36 V CA -0.786 61.514 62.300 -0.000 0.000 0.872 36 V CB 1.837 33.664 31.823 0.005 0.000 0.998 36 V HN 0.545 nan 8.190 nan 0.000 0.423 37 R N 4.259 124.767 120.500 0.013 0.000 2.346 37 R HA 0.767 5.107 4.340 -0.001 0.000 0.311 37 R C -1.287 175.055 176.300 0.070 0.000 0.983 37 R CA -0.410 55.715 56.100 0.041 0.000 0.880 37 R CB 1.077 31.395 30.300 0.029 0.000 1.100 37 R HN 0.723 nan 8.270 nan 0.000 0.453 38 I N 3.619 124.237 120.570 0.080 0.000 2.465 38 I HA 0.277 4.447 4.170 -0.001 0.000 0.291 38 I C -0.300 175.788 176.117 -0.048 0.000 1.014 38 I CA -0.860 60.450 61.300 0.017 0.000 1.093 38 I CB 2.058 40.041 38.000 -0.028 0.000 1.267 38 I HN 0.469 nan 8.210 nan 0.000 0.431 39 K N 6.181 126.487 120.400 -0.156 0.000 2.285 39 K HA 0.328 4.647 4.320 -0.001 0.000 0.286 39 K C -0.360 175.935 176.600 -0.509 0.000 1.072 39 K CA -0.726 55.230 56.287 -0.550 0.000 0.913 39 K CB 0.765 33.012 32.500 -0.422 0.000 1.067 39 K HN 0.431 nan 8.250 nan 0.000 0.479 40 M N 4.242 123.388 119.600 -0.756 0.000 2.245 40 M HA -0.008 4.471 4.480 -0.001 0.000 0.344 40 M C 0.191 176.064 176.300 -0.711 0.000 1.170 40 M CA 0.393 55.188 55.300 -0.841 0.000 1.135 40 M CB 1.352 33.060 32.600 -1.486 0.000 1.574 40 M HN 0.547 nan 8.290 nan 0.000 0.452 41 V N 2.326 122.049 119.914 -0.319 0.000 3.090 41 V HA 0.557 4.676 4.120 -0.001 0.000 0.237 41 V C 0.160 176.390 176.094 0.226 0.000 1.209 41 V CA 0.710 62.993 62.300 -0.029 0.000 1.209 41 V CB 0.297 32.105 31.823 -0.026 0.000 0.971 41 V HN 0.903 nan 8.190 nan 0.000 0.477 42 A N -0.856 122.069 122.820 0.175 0.000 2.574 42 A HA 0.739 5.058 4.320 -0.001 0.000 0.297 42 A C -0.751 176.966 177.584 0.222 0.000 1.062 42 A CA -0.098 52.085 52.037 0.243 0.000 0.686 42 A CB 2.071 21.140 19.000 0.116 0.000 1.285 42 A HN 0.031 nan 8.150 nan 0.000 0.403 43 T N 0.453 115.168 114.554 0.268 0.000 2.952 43 T HA 0.633 4.982 4.350 -0.001 0.000 0.305 43 T C 0.156 174.961 174.700 0.175 0.000 1.064 43 T CA 0.356 62.593 62.100 0.229 0.000 1.008 43 T CB 1.133 70.220 68.868 0.365 0.000 1.078 43 T HN 1.685 nan 8.240 nan 0.000 0.459 44 G N 3.151 112.012 108.800 0.102 0.000 2.448 44 G HA2 0.602 4.561 3.960 -0.001 0.000 0.285 44 G HA3 0.602 4.561 3.960 -0.001 0.000 0.285 44 G C -0.343 174.599 174.900 0.070 0.000 1.176 44 G CA -0.651 44.478 45.100 0.049 0.000 0.852 44 G HN 0.841 nan 8.290 nan 0.000 0.530 45 I N 1.169 121.718 120.570 -0.034 0.000 2.291 45 I HA 0.179 4.348 4.170 -0.001 0.000 0.290 45 I C 0.382 176.429 176.117 -0.116 0.000 1.050 45 I CA -0.368 60.848 61.300 -0.140 0.000 1.245 45 I CB 0.886 38.561 38.000 -0.541 0.000 1.405 45 I HN 0.363 nan 8.210 nan 0.000 0.478 46 C N 6.452 125.749 119.300 -0.004 0.000 2.366 46 C HA 0.373 4.832 4.460 -0.001 0.000 0.345 46 C C 1.976 176.999 174.990 0.056 0.000 1.209 46 C CA -0.658 58.387 59.018 0.045 0.000 2.050 46 C CB 1.281 29.095 27.740 0.123 0.000 2.359 46 C HN 0.952 nan 8.230 nan 0.000 0.527 47 R N 2.363 122.852 120.500 -0.019 0.000 2.159 47 R HA -0.066 4.273 4.340 -0.001 0.000 0.237 47 R C 2.074 178.181 176.300 -0.320 0.000 1.131 47 R CA 2.381 58.396 56.100 -0.143 0.000 0.982 47 R CB -0.627 29.573 30.300 -0.167 0.000 0.868 47 R HN 0.836 nan 8.270 nan 0.000 0.453 48 S N 0.712 116.333 115.700 -0.130 0.000 2.399 48 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 48 S C 1.120 175.811 174.600 0.152 0.000 1.022 48 S CA 1.383 59.562 58.200 -0.036 0.000 0.983 48 S CB -0.261 62.924 63.200 -0.025 0.000 0.803 48 S HN 0.462 nan 8.310 nan 0.000 0.480 49 D N 1.140 121.728 120.400 0.314 0.000 2.117 49 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 49 D C 1.624 178.173 176.300 0.415 0.000 0.982 49 D CA 1.112 55.349 54.000 0.394 0.000 0.828 49 D CB -0.419 40.793 40.800 0.687 0.000 0.967 49 D HN 0.369 nan 8.370 nan 0.000 0.464 50 D N 0.026 120.710 120.400 0.474 0.000 2.144 50 D HA -0.180 4.459 4.640 -0.001 0.000 0.199 50 D C 1.845 178.279 176.300 0.224 0.000 0.984 50 D CA 1.029 55.263 54.000 0.390 0.000 0.834 50 D CB 0.063 41.063 40.800 0.334 0.000 0.955 50 D HN 0.124 nan 8.370 nan 0.000 0.465 51 H N -0.601 118.556 119.070 0.145 0.000 2.422 51 H HA -0.057 4.498 4.556 -0.001 0.000 0.298 51 H C 2.265 177.603 175.328 0.018 0.000 1.098 51 H CA 0.986 57.079 56.048 0.074 0.000 1.315 51 H CB -0.523 29.285 29.762 0.075 0.000 1.382 51 H HN 0.138 nan 8.280 nan 0.000 0.523 52 V N 0.139 120.110 119.914 0.096 0.000 2.358 52 V HA -0.183 3.936 4.120 -0.001 0.000 0.246 52 V C 2.662 178.709 176.094 -0.078 0.000 1.047 52 V CA 1.289 63.553 62.300 -0.060 0.000 1.035 52 V CB -0.653 31.003 31.823 -0.279 0.000 0.658 52 V HN 0.208 nan 8.190 nan 0.000 0.452 53 V N 1.046 120.912 119.914 -0.080 0.000 2.358 53 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 53 V C 2.569 178.617 176.094 -0.077 0.000 1.047 53 V CA 2.211 64.411 62.300 -0.167 0.000 1.035 53 V CB -0.794 30.877 31.823 -0.252 0.000 0.658 53 V HN 0.748 nan 8.190 nan 0.000 0.452 54 S N -0.100 115.604 115.700 0.007 0.000 2.522 54 S HA 0.197 4.667 4.470 -0.001 0.000 0.227 54 S C 1.729 176.334 174.600 0.007 0.000 0.986 54 S CA 0.848 59.062 58.200 0.024 0.000 0.929 54 S CB 0.325 63.576 63.200 0.085 0.000 0.769 54 S HN 1.204 nan 8.310 nan 0.000 0.529 55 G N 0.327 109.126 108.800 -0.001 0.000 2.179 55 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.260 55 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.260 55 G C 0.785 175.675 174.900 -0.016 0.000 0.977 55 G CA 0.637 45.730 45.100 -0.011 0.000 0.641 55 G HN 0.498 nan 8.290 nan 0.000 0.533 56 T N -0.597 113.946 114.554 -0.019 0.000 2.746 56 T HA 0.055 4.404 4.350 -0.001 0.000 0.267 56 T C 0.883 175.532 174.700 -0.084 0.000 1.039 56 T CA 1.555 63.593 62.100 -0.103 0.000 1.142 56 T CB 0.022 68.726 68.868 -0.274 0.000 0.866 56 T HN 0.380 nan 8.240 nan 0.000 0.444 57 L N 1.984 123.209 121.223 0.002 0.000 2.305 57 L HA 0.495 4.834 4.340 -0.001 0.000 0.284 57 L C -0.925 175.971 176.870 0.043 0.000 1.013 57 L CA -0.648 54.221 54.840 0.049 0.000 0.819 57 L CB 1.483 43.631 42.059 0.148 0.000 1.227 57 L HN -0.151 nan 8.230 nan 0.000 0.417 58 V N 4.392 124.327 119.914 0.035 0.000 2.407 58 V HA 0.656 4.775 4.120 -0.001 0.000 0.278 58 V C 0.214 176.334 176.094 0.044 0.000 1.037 58 V CA -0.198 62.115 62.300 0.021 0.000 0.900 58 V CB 1.235 33.062 31.823 0.007 0.000 0.983 58 V HN 0.873 nan 8.190 nan 0.000 0.459 59 T N 6.001 120.569 114.554 0.023 0.000 2.932 59 T HA 0.495 4.844 4.350 -0.001 0.000 0.318 59 T C -2.970 171.691 174.700 -0.065 0.000 1.265 59 T CA -1.234 60.886 62.100 0.034 0.000 1.036 59 T CB 2.164 71.138 68.868 0.178 0.000 1.209 59 T HN 0.420 nan 8.240 nan 0.000 0.484 60 P HA 0.317 nan 4.420 nan 0.000 0.265 60 P C -0.867 176.228 177.300 -0.341 0.000 1.193 60 P CA -0.060 62.801 63.100 -0.397 0.000 0.765 60 P CB 0.297 31.464 31.700 -0.888 0.000 0.823 61 L N 4.729 125.863 121.223 -0.147 0.000 2.322 61 L HA 0.581 4.920 4.340 -0.001 0.000 0.269 61 L C -1.916 175.063 176.870 0.181 0.000 1.012 61 L CA -2.379 52.469 54.840 0.014 0.000 0.815 61 L CB 1.504 43.563 42.059 -0.000 0.000 1.295 61 L HN 0.263 nan 8.230 nan 0.000 0.438 62 P HA 0.203 nan 4.420 nan 0.000 0.274 62 P C -1.080 176.216 177.300 -0.008 0.000 1.237 62 P CA -0.193 62.896 63.100 -0.018 0.000 0.793 62 P CB 2.212 33.773 31.700 -0.232 0.000 0.977 63 V N 2.328 122.161 119.914 -0.134 0.000 3.049 63 V HA 0.425 4.544 4.120 -0.001 0.000 0.309 63 V C -0.785 175.220 176.094 -0.149 0.000 1.148 63 V CA -1.099 61.162 62.300 -0.065 0.000 0.990 63 V CB 2.187 33.993 31.823 -0.028 0.000 1.039 63 V HN 0.345 nan 8.190 nan 0.000 0.430 64 I N 5.667 126.141 120.570 -0.160 0.000 2.297 64 I HA 0.611 4.780 4.170 -0.001 0.000 0.291 64 I C 0.757 176.856 176.117 -0.030 0.000 1.033 64 I CA 0.098 61.301 61.300 -0.161 0.000 1.253 64 I CB 1.328 39.036 38.000 -0.486 0.000 1.396 64 I HN 0.822 nan 8.210 nan 0.000 0.476 65 A N 4.892 127.715 122.820 0.005 0.000 2.529 65 A HA 0.892 5.211 4.320 -0.001 0.000 0.269 65 A C 0.531 177.804 177.584 -0.517 0.000 1.509 65 A CA 0.031 51.961 52.037 -0.177 0.000 0.857 65 A CB -0.052 18.820 19.000 -0.213 0.000 1.531 65 A HN 1.004 nan 8.150 nan 0.000 0.541 66 G N -1.691 106.550 108.800 -0.932 0.000 3.190 66 G HA2 0.214 4.173 3.960 -0.001 0.000 0.686 66 G HA3 0.214 4.173 3.960 -0.001 0.000 0.686 66 G C -0.246 174.543 174.900 -0.186 0.000 1.033 66 G CA 0.411 44.740 45.100 -1.285 0.000 0.797 66 G HN 2.217 nan 8.290 nan 0.000 0.567 67 H N 0.063 119.038 119.070 -0.157 0.000 3.854 67 H HA 0.268 4.824 4.556 -0.001 0.000 0.264 67 H C 0.217 175.570 175.328 0.042 0.000 1.170 67 H CA 0.490 56.518 56.048 -0.034 0.000 1.167 67 H CB 0.737 30.427 29.762 -0.120 0.000 1.558 67 H HN 0.622 nan 8.280 nan 0.000 0.751 68 E N 1.670 121.609 120.200 -0.436 0.000 2.101 68 E HA 0.633 4.982 4.350 -0.001 0.000 0.260 68 E C -1.145 175.430 176.600 -0.042 0.000 0.897 68 E CA -0.573 55.722 56.400 -0.175 0.000 0.744 68 E CB 0.858 30.400 29.700 -0.263 0.000 1.140 68 E HN 0.494 nan 8.360 nan 0.000 0.419 69 A N 2.761 125.590 122.820 0.015 0.000 2.599 69 A HA 0.888 5.207 4.320 -0.001 0.000 0.290 69 A C -1.640 175.954 177.584 0.016 0.000 1.101 69 A CA -0.222 51.830 52.037 0.026 0.000 0.674 69 A CB 1.647 20.656 19.000 0.014 0.000 1.277 69 A HN 0.612 nan 8.150 nan 0.000 0.419 70 A N -0.711 122.110 122.820 0.003 0.000 2.515 70 A HA 0.983 5.302 4.320 -0.001 0.000 0.298 70 A C -0.062 177.490 177.584 -0.054 0.000 1.059 70 A CA 0.065 52.093 52.037 -0.015 0.000 0.698 70 A CB 1.512 20.510 19.000 -0.003 0.000 1.289 70 A HN 2.543 nan 8.150 nan 0.000 0.404 71 G N -0.462 108.299 108.800 -0.065 0.000 2.706 71 G HA2 0.607 4.566 3.960 -0.001 0.000 0.307 71 G HA3 0.607 4.566 3.960 -0.001 0.000 0.307 71 G C -1.663 173.194 174.900 -0.071 0.000 1.307 71 G CA -0.537 44.499 45.100 -0.106 0.000 0.790 71 G HN 0.778 nan 8.290 nan 0.000 0.503 72 I N 0.519 121.039 120.570 -0.084 0.000 2.465 72 I HA 0.349 4.518 4.170 -0.001 0.000 0.291 72 I C -0.031 176.068 176.117 -0.030 0.000 1.014 72 I CA -1.040 60.233 61.300 -0.045 0.000 1.093 72 I CB 2.314 40.292 38.000 -0.037 0.000 1.267 72 I HN 0.146 nan 8.210 nan 0.000 0.431 73 V N 5.902 125.811 119.914 -0.009 0.000 2.493 73 V HA -0.037 4.083 4.120 -0.001 0.000 0.292 73 V C 1.326 177.436 176.094 0.026 0.000 1.016 73 V CA 0.351 62.656 62.300 0.008 0.000 1.097 73 V CB 0.695 32.521 31.823 0.006 0.000 0.947 73 V HN 0.869 nan 8.190 nan 0.000 0.479 74 E N 3.540 123.774 120.200 0.056 0.000 2.166 74 E HA 0.009 4.358 4.350 -0.001 0.000 0.192 74 E C 0.689 177.312 176.600 0.038 0.000 0.967 74 E CA 1.078 57.527 56.400 0.081 0.000 0.840 74 E CB 0.752 30.564 29.700 0.187 0.000 0.795 74 E HN 0.844 nan 8.360 nan 0.000 0.470 75 S N -0.275 115.440 115.700 0.025 0.000 2.587 75 S HA 0.559 5.028 4.470 -0.001 0.000 0.269 75 S C -0.486 174.112 174.600 -0.004 0.000 1.154 75 S CA -0.892 57.309 58.200 0.002 0.000 0.824 75 S CB 0.970 64.163 63.200 -0.011 0.000 1.118 75 S HN 0.246 nan 8.310 nan 0.000 0.462 76 I N -0.725 119.836 120.570 -0.014 0.000 2.689 76 I HA 0.913 5.082 4.170 -0.001 0.000 0.299 76 I C 0.413 176.507 176.117 -0.039 0.000 1.059 76 I CA -1.081 60.206 61.300 -0.021 0.000 1.055 76 I CB 1.589 39.578 38.000 -0.017 0.000 1.243 76 I HN 0.871 nan 8.210 nan 0.000 0.425 77 G N 2.641 111.411 108.800 -0.051 0.000 2.616 77 G HA2 0.202 4.162 3.960 -0.001 0.000 0.268 77 G HA3 0.202 4.162 3.960 -0.001 0.000 0.268 77 G C -0.564 174.267 174.900 -0.115 0.000 1.213 77 G CA -0.545 44.508 45.100 -0.078 0.000 0.926 77 G HN 0.892 nan 8.290 nan 0.000 0.523 78 E N -0.649 119.463 120.200 -0.147 0.000 2.414 78 E HA 0.320 4.670 4.350 -0.001 0.000 0.263 78 E C 1.330 177.729 176.600 -0.335 0.000 1.000 78 E CA 0.912 57.204 56.400 -0.180 0.000 0.914 78 E CB 0.070 29.678 29.700 -0.154 0.000 0.948 78 E HN 1.017 nan 8.360 nan 0.000 0.444 79 G N 2.773 111.424 108.800 -0.249 0.000 2.179 79 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 79 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 79 G C 0.222 175.067 174.900 -0.092 0.000 0.977 79 G CA 0.143 45.086 45.100 -0.261 0.000 0.641 79 G HN 0.523 nan 8.290 nan 0.000 0.533 80 V N 1.795 121.664 119.914 -0.076 0.000 2.572 80 V HA 0.456 4.575 4.120 -0.001 0.000 0.291 80 V C 1.598 177.710 176.094 0.029 0.000 1.039 80 V CA 1.449 63.767 62.300 0.030 0.000 1.055 80 V CB 1.264 33.090 31.823 0.005 0.000 0.969 80 V HN 0.793 nan 8.190 nan 0.000 0.482 81 T N -1.475 113.109 114.554 0.050 0.000 3.016 81 T HA -0.004 4.345 4.350 -0.001 0.000 0.271 81 T C 1.179 175.892 174.700 0.023 0.000 0.968 81 T CA 0.475 62.594 62.100 0.032 0.000 0.891 81 T CB 0.232 69.123 68.868 0.038 0.000 1.149 81 T HN 0.708 nan 8.240 nan 0.000 0.524 82 T N 0.389 114.957 114.554 0.024 0.000 3.022 82 T HA 0.475 4.824 4.350 -0.001 0.000 0.250 82 T C 0.519 175.226 174.700 0.012 0.000 1.060 82 T CA 0.368 62.478 62.100 0.016 0.000 1.013 82 T CB -0.065 68.812 68.868 0.015 0.000 0.982 82 T HN 0.617 nan 8.240 nan 0.000 0.508 83 V N -1.594 118.327 119.914 0.011 0.000 3.114 83 V HA 0.861 4.980 4.120 -0.001 0.000 0.308 83 V C -1.481 174.616 176.094 0.005 0.000 1.168 83 V CA -1.688 60.616 62.300 0.007 0.000 1.015 83 V CB 2.230 34.057 31.823 0.006 0.000 1.050 83 V HN 0.219 nan 8.190 nan 0.000 0.433 84 R N 1.373 121.875 120.500 0.004 0.000 2.837 84 R HA 0.677 5.016 4.340 -0.001 0.000 0.271 84 R C -2.988 173.314 176.300 0.003 0.000 0.993 84 R CA -2.072 54.029 56.100 0.002 0.000 0.931 84 R CB 2.217 32.517 30.300 0.002 0.000 1.206 84 R HN 0.519 nan 8.270 nan 0.000 0.474 85 P HA -0.031 nan 4.420 nan 0.000 0.262 85 P C 0.453 177.757 177.300 0.006 0.000 1.182 85 P CA 1.306 64.409 63.100 0.006 0.000 0.761 85 P CB 0.530 32.233 31.700 0.005 0.000 0.795 86 G N 1.932 110.736 108.800 0.008 0.000 2.217 86 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.246 86 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.246 86 G C -0.011 174.890 174.900 0.002 0.000 0.990 86 G CA -0.304 44.799 45.100 0.005 0.000 0.627 86 G HN 0.500 nan 8.290 nan 0.000 0.522 87 D N 1.575 121.976 120.400 0.001 0.000 2.414 87 D HA 0.388 5.027 4.640 -0.001 0.000 0.242 87 D C 0.830 177.128 176.300 -0.003 0.000 1.129 87 D CA 0.295 54.295 54.000 0.000 0.000 0.885 87 D CB 0.691 41.492 40.800 0.002 0.000 1.198 87 D HN 0.360 nan 8.370 nan 0.000 0.437 88 K N 0.739 121.137 120.400 -0.002 0.000 2.350 88 K HA 0.369 4.688 4.320 -0.001 0.000 0.279 88 K C -0.191 176.407 176.600 -0.003 0.000 1.027 88 K CA -0.470 55.814 56.287 -0.005 0.000 0.969 88 K CB 0.914 33.414 32.500 0.001 0.000 0.954 88 K HN 0.257 nan 8.250 nan 0.000 0.474 89 V N 0.049 119.958 119.914 -0.008 0.000 3.049 89 V HA 0.585 4.704 4.120 -0.001 0.000 0.309 89 V C -0.721 175.371 176.094 -0.004 0.000 1.148 89 V CA -1.125 61.173 62.300 -0.004 0.000 0.990 89 V CB 1.753 33.572 31.823 -0.007 0.000 1.039 89 V HN 0.611 nan 8.190 nan 0.000 0.430 90 I N 3.145 123.717 120.570 0.004 0.000 2.389 90 I HA 0.525 4.695 4.170 -0.001 0.000 0.288 90 I C -2.541 173.576 176.117 0.000 0.000 0.999 90 I CA -2.166 59.139 61.300 0.010 0.000 1.129 90 I CB 2.792 40.811 38.000 0.031 0.000 1.288 90 I HN 0.497 nan 8.210 nan 0.000 0.444 91 P HA 0.209 nan 4.420 nan 0.000 0.271 91 P C -1.066 176.216 177.300 -0.031 0.000 1.218 91 P CA -0.125 62.974 63.100 -0.002 0.000 0.780 91 P CB 0.514 32.228 31.700 0.023 0.000 0.901 92 L N 3.643 124.818 121.223 -0.081 0.000 2.318 92 L HA 0.368 4.707 4.340 -0.001 0.000 0.277 92 L C 1.233 177.965 176.870 -0.230 0.000 1.008 92 L CA -0.630 54.069 54.840 -0.236 0.000 0.846 92 L CB 0.571 42.489 42.059 -0.235 0.000 1.220 92 L HN 0.403 nan 8.230 nan 0.000 0.423 93 F N 0.099 119.901 119.950 -0.246 0.000 2.502 93 F HA 0.078 4.604 4.527 -0.001 0.000 0.298 93 F C 0.736 176.418 175.800 -0.195 0.000 1.111 93 F CA -0.006 57.868 58.000 -0.211 0.000 1.445 93 F CB -0.394 38.487 39.000 -0.198 0.000 1.081 93 F HN 0.244 nan 8.300 nan 0.000 0.558 94 T N 4.317 118.427 114.554 -0.740 0.000 2.756 94 T HA 0.375 4.725 4.350 -0.001 0.000 0.290 94 T C -2.517 172.011 174.700 -0.288 0.000 0.985 94 T CA -1.510 60.353 62.100 -0.395 0.000 0.955 94 T CB 1.647 70.251 68.868 -0.440 0.000 0.930 94 T HN -0.116 nan 8.240 nan 0.000 0.451 95 P HA 0.231 nan 4.420 nan 0.000 0.275 95 P C -0.719 176.525 177.300 -0.093 0.000 1.266 95 P CA -0.588 62.436 63.100 -0.126 0.000 0.793 95 P CB 0.641 32.278 31.700 -0.106 0.000 1.074 96 Q N 0.143 119.903 119.800 -0.066 0.000 2.891 96 Q HA 0.228 4.567 4.340 -0.001 0.000 0.242 96 Q C 0.711 176.689 176.000 -0.037 0.000 0.959 96 Q CA -0.431 55.351 55.803 -0.035 0.000 0.707 96 Q CB -0.074 28.660 28.738 -0.006 0.000 1.283 96 Q HN 0.626 nan 8.270 nan 0.000 0.480 97 C N 0.821 120.092 119.300 -0.049 0.000 2.419 97 C HA 0.252 4.711 4.460 -0.001 0.000 0.281 97 C C 1.720 176.686 174.990 -0.040 0.000 1.336 97 C CA 0.958 59.944 59.018 -0.054 0.000 1.770 97 C CB -1.110 26.590 27.740 -0.066 0.000 1.929 97 C HN 1.053 nan 8.230 nan 0.000 0.509 98 G N 0.515 109.301 108.800 -0.024 0.000 2.184 98 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.264 98 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.264 98 G C 0.878 175.770 174.900 -0.014 0.000 0.975 98 G CA 0.859 45.952 45.100 -0.012 0.000 0.642 98 G HN 0.649 nan 8.290 nan 0.000 0.536 99 K N -0.571 119.815 120.400 -0.024 0.000 2.425 99 K HA 0.263 4.583 4.320 -0.001 0.000 0.201 99 K C 1.723 178.311 176.600 -0.020 0.000 1.128 99 K CA 0.453 56.725 56.287 -0.023 0.000 1.000 99 K CB 0.570 33.049 32.500 -0.036 0.000 0.961 99 K HN 0.685 nan 8.250 nan 0.000 0.555 100 C N 0.014 119.300 119.300 -0.024 0.000 2.480 100 C HA 0.349 4.808 4.460 -0.001 0.000 0.358 100 C C 1.774 176.764 174.990 -0.001 0.000 1.309 100 C CA -0.781 58.223 59.018 -0.023 0.000 2.465 100 C CB 1.078 28.791 27.740 -0.044 0.000 2.379 100 C HN 0.423 nan 8.230 nan 0.000 0.642 101 R N 0.184 120.686 120.500 0.003 0.000 2.120 101 R HA -0.053 4.286 4.340 -0.001 0.000 0.234 101 R C 1.826 178.161 176.300 0.058 0.000 1.123 101 R CA 1.760 57.878 56.100 0.030 0.000 0.975 101 R CB -0.246 30.070 30.300 0.026 0.000 0.866 101 R HN 0.806 nan 8.270 nan 0.000 0.446 102 V N -0.555 119.376 119.914 0.029 0.000 2.323 102 V HA -0.270 3.850 4.120 -0.001 0.000 0.244 102 V C 2.378 178.516 176.094 0.073 0.000 1.041 102 V CA 1.506 63.831 62.300 0.041 0.000 1.025 102 V CB -0.367 31.460 31.823 0.007 0.000 0.656 102 V HN 0.493 nan 8.190 nan 0.000 0.451 103 C N 0.019 119.343 119.300 0.040 0.000 2.422 103 C HA -0.143 4.316 4.460 -0.001 0.000 0.279 103 C C 2.662 177.688 174.990 0.059 0.000 1.305 103 C CA 0.977 60.021 59.018 0.044 0.000 1.757 103 C CB -1.054 26.695 27.740 0.014 0.000 1.962 103 C HN 0.529 nan 8.230 nan 0.000 0.499 104 K N -0.747 119.688 120.400 0.058 0.000 2.366 104 K HA -0.039 4.281 4.320 -0.001 0.000 0.198 104 K C 0.935 177.578 176.600 0.071 0.000 1.044 104 K CA 0.249 56.567 56.287 0.052 0.000 0.973 104 K CB -0.134 32.386 32.500 0.033 0.000 0.767 104 K HN 0.613 nan 8.250 nan 0.000 0.475 105 H N 1.164 120.243 119.070 0.015 0.000 2.652 105 H HA 0.042 4.597 4.556 -0.002 0.000 0.349 105 H C -1.957 173.384 175.328 0.023 0.000 1.099 105 H CA -1.777 54.282 56.048 0.018 0.000 1.417 105 H CB 1.573 31.347 29.762 0.020 0.000 1.457 105 H HN -0.145 nan 8.280 nan 0.000 0.568 106 P HA -0.123 nan 4.420 nan 0.000 0.218 106 P C 0.718 178.099 177.300 0.135 0.000 1.148 106 P CA 1.215 64.309 63.100 -0.010 0.000 0.822 106 P CB 0.557 32.196 31.700 -0.100 0.000 0.784 107 E N -0.891 119.522 120.200 0.355 0.000 2.290 107 E HA 0.133 4.482 4.350 -0.001 0.000 0.199 107 E C 1.428 178.123 176.600 0.159 0.000 0.912 107 E CA 0.277 56.815 56.400 0.231 0.000 0.924 107 E CB -0.669 29.164 29.700 0.222 0.000 0.901 107 E HN 0.105 nan 8.360 nan 0.000 0.487 108 G N 2.789 111.689 108.800 0.166 0.000 2.491 108 G HA2 0.065 4.024 3.960 -0.001 0.000 0.238 108 G HA3 0.065 4.024 3.960 -0.001 0.000 0.238 108 G C 0.556 175.513 174.900 0.094 0.000 1.277 108 G CA -0.008 45.118 45.100 0.043 0.000 0.851 108 G HN 0.208 nan 8.290 nan 0.000 0.573 109 N N 0.329 119.095 118.700 0.109 0.000 2.118 109 N HA 0.005 4.744 4.740 -0.001 0.000 0.226 109 N C -0.086 175.541 175.510 0.194 0.000 1.305 109 N CA -0.469 52.666 53.050 0.142 0.000 0.890 109 N CB 0.331 38.915 38.487 0.162 0.000 1.118 109 N HN 0.288 nan 8.380 nan 0.000 0.511 110 F N 3.400 123.351 119.950 0.001 0.000 2.626 110 F HA 0.331 4.857 4.527 -0.001 0.000 0.353 110 F C 0.524 176.312 175.800 -0.019 0.000 1.230 110 F CA -1.770 56.224 58.000 -0.009 0.000 1.298 110 F CB -0.854 38.140 39.000 -0.010 0.000 1.670 110 F HN 0.105 nan 8.300 nan 0.000 0.633 111 C N 5.341 124.591 119.300 -0.084 0.000 2.502 111 C HA -0.028 4.431 4.460 -0.001 0.000 0.404 111 C C 2.056 176.853 174.990 -0.323 0.000 1.409 111 C CA -0.272 58.653 59.018 -0.155 0.000 1.648 111 C CB -0.681 26.993 27.740 -0.110 0.000 2.571 111 C HN 0.861 nan 8.230 nan 0.000 0.601 112 L N 4.299 125.381 121.223 -0.235 0.000 2.450 112 L HA -0.050 4.289 4.340 -0.001 0.000 0.224 112 L C 2.147 178.881 176.870 -0.227 0.000 1.149 112 L CA 1.015 55.704 54.840 -0.252 0.000 0.816 112 L CB -0.508 41.462 42.059 -0.148 0.000 0.932 112 L HN 0.697 nan 8.230 nan 0.000 0.449 113 K N 0.707 120.991 120.400 -0.193 0.000 2.444 113 K HA 0.037 4.356 4.320 -0.001 0.000 0.193 113 K C 0.310 176.812 176.600 -0.164 0.000 1.024 113 K CA -0.073 56.124 56.287 -0.151 0.000 1.077 113 K CB -0.765 31.667 32.500 -0.114 0.000 0.833 113 K HN 0.524 nan 8.250 nan 0.000 0.517 114 N N 0.738 119.290 118.700 -0.248 0.000 2.344 114 N HA -0.103 4.637 4.740 -0.001 0.000 0.236 114 N C 0.048 175.480 175.510 -0.130 0.000 1.279 114 N CA 0.097 53.022 53.050 -0.208 0.000 0.882 114 N CB 0.490 38.764 38.487 -0.355 0.000 1.110 114 N HN -0.210 nan 8.380 nan 0.000 0.436 115 D N 0.082 120.447 120.400 -0.057 0.000 2.525 115 D HA 0.119 4.758 4.640 -0.001 0.000 0.229 115 D C 0.325 176.636 176.300 0.018 0.000 1.202 115 D CA -0.274 53.713 54.000 -0.023 0.000 0.828 115 D CB -0.042 40.750 40.800 -0.014 0.000 1.008 115 D HN 0.545 nan 8.370 nan 0.000 0.493 116 L N -0.703 120.561 121.223 0.068 0.000 2.286 116 L HA 0.254 4.593 4.340 -0.001 0.000 0.203 116 L C 1.970 178.935 176.870 0.158 0.000 1.068 116 L CA 1.072 56.001 54.840 0.148 0.000 0.811 116 L CB -0.444 41.799 42.059 0.307 0.000 0.989 116 L HN -0.096 nan 8.230 nan 0.000 0.467 117 S N -0.197 115.607 115.700 0.174 0.000 2.368 117 S HA 0.036 4.505 4.470 -0.001 0.000 0.225 117 S C 0.871 175.514 174.600 0.071 0.000 1.030 117 S CA 1.374 59.663 58.200 0.147 0.000 0.999 117 S CB -0.185 63.085 63.200 0.116 0.000 0.844 117 S HN 0.356 nan 8.310 nan 0.000 0.459 118 M N 1.267 120.892 119.600 0.041 0.000 1.962 118 M HA 0.317 4.797 4.480 -0.001 0.000 0.227 118 M C -3.080 173.235 176.300 0.026 0.000 0.890 118 M CA -1.545 53.772 55.300 0.027 0.000 0.843 118 M CB 1.777 34.386 32.600 0.014 0.000 1.894 118 M HN -0.190 nan 8.290 nan 0.000 0.359 119 P HA 0.152 nan 4.420 nan 0.000 0.263 119 P C -0.001 177.319 177.300 0.033 0.000 1.195 119 P CA 0.128 63.254 63.100 0.043 0.000 0.762 119 P CB 0.774 32.510 31.700 0.060 0.000 0.799 120 R N 2.257 122.786 120.500 0.048 0.000 2.250 120 R HA 0.211 4.550 4.340 -0.001 0.000 0.194 120 R C 1.103 177.481 176.300 0.130 0.000 0.927 120 R CA 0.467 56.608 56.100 0.068 0.000 1.052 120 R CB 0.029 30.368 30.300 0.065 0.000 1.055 120 R HN 0.744 nan 8.270 nan 0.000 0.537 121 G N 2.427 111.319 108.800 0.152 0.000 2.272 121 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.280 121 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.280 121 G C 0.087 175.218 174.900 0.384 0.000 1.067 121 G CA 0.772 46.041 45.100 0.281 0.000 0.902 121 G HN 0.455 nan 8.290 nan 0.000 0.500 122 T N -3.349 111.320 114.554 0.193 0.000 2.831 122 T HA 0.805 5.154 4.350 -0.001 0.000 0.287 122 T C 0.743 175.320 174.700 -0.205 0.000 1.070 122 T CA -1.151 60.978 62.100 0.048 0.000 1.010 122 T CB 1.543 70.439 68.868 0.046 0.000 1.264 122 T HN 0.167 nan 8.240 nan 0.000 0.532 123 M N 1.318 120.682 119.600 -0.394 0.000 2.113 123 M HA 0.205 4.684 4.480 -0.001 0.000 0.288 123 M C 1.709 177.923 176.300 -0.143 0.000 1.225 123 M CA -0.242 54.871 55.300 -0.311 0.000 1.148 123 M CB 0.001 32.428 32.600 -0.288 0.000 1.388 123 M HN 0.706 nan 8.290 nan 0.000 0.469 124 Q N 1.160 120.895 119.800 -0.109 0.000 2.181 124 Q HA -0.181 4.158 4.340 -0.001 0.000 0.205 124 Q C 1.103 177.070 176.000 -0.055 0.000 0.980 124 Q CA 1.790 57.550 55.803 -0.072 0.000 0.862 124 Q CB -0.515 28.185 28.738 -0.064 0.000 0.905 124 Q HN 0.739 nan 8.270 nan 0.000 0.429 125 D N -1.280 119.087 120.400 -0.056 0.000 2.363 125 D HA 0.010 4.649 4.640 -0.001 0.000 0.226 125 D C 1.027 177.310 176.300 -0.028 0.000 1.020 125 D CA 0.882 54.860 54.000 -0.037 0.000 0.892 125 D CB -0.264 40.518 40.800 -0.031 0.000 0.900 125 D HN 0.277 nan 8.370 nan 0.000 0.531 126 G N -0.198 108.584 108.800 -0.031 0.000 2.159 126 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.256 126 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.256 126 G C 0.398 175.300 174.900 0.004 0.000 0.977 126 G CA 0.699 45.796 45.100 -0.005 0.000 0.652 126 G HN 0.876 nan 8.290 nan 0.000 0.531 127 T N -2.558 111.984 114.554 -0.020 0.000 2.926 127 T HA 0.776 5.125 4.350 -0.001 0.000 0.289 127 T C -0.066 174.629 174.700 -0.009 0.000 1.054 127 T CA 0.313 62.409 62.100 -0.006 0.000 1.015 127 T CB 2.214 71.075 68.868 -0.012 0.000 1.167 127 T HN 1.105 nan 8.240 nan 0.000 0.526 128 S N -0.640 115.091 115.700 0.051 0.000 2.549 128 S HA 0.448 4.917 4.470 -0.001 0.000 0.297 128 S C 0.696 175.368 174.600 0.119 0.000 1.115 128 S CA -0.939 57.374 58.200 0.189 0.000 1.059 128 S CB 0.825 64.146 63.200 0.203 0.000 1.046 128 S HN 0.646 nan 8.310 nan 0.000 0.506 129 R N 2.081 122.676 120.500 0.157 0.000 2.334 129 R HA 0.217 4.556 4.340 -0.001 0.000 0.216 129 R C -0.924 175.194 176.300 -0.303 0.000 0.905 129 R CA 0.241 56.241 56.100 -0.167 0.000 1.064 129 R CB -0.442 29.687 30.300 -0.285 0.000 1.046 129 R HN 0.506 nan 8.270 nan 0.000 0.508 130 F N 0.537 120.501 119.950 0.023 0.000 2.458 130 F HA 0.331 4.858 4.527 -0.001 0.000 0.336 130 F C 0.694 176.480 175.800 -0.024 0.000 1.114 130 F CA -0.905 57.070 58.000 -0.043 0.000 0.987 130 F CB 1.815 40.727 39.000 -0.146 0.000 1.130 130 F HN -0.211 nan 8.300 nan 0.000 0.458 131 T N -0.902 113.774 114.554 0.203 0.000 2.900 131 T HA 0.569 4.918 4.350 -0.001 0.000 0.295 131 T C -1.318 173.460 174.700 0.131 0.000 1.044 131 T CA -0.876 61.302 62.100 0.131 0.000 0.995 131 T CB 1.477 70.403 68.868 0.095 0.000 1.072 131 T HN 0.783 nan 8.240 nan 0.000 0.473 132 C N 4.076 123.459 119.300 0.138 0.000 2.383 132 C HA 0.656 5.115 4.460 -0.001 0.000 0.330 132 C C 0.690 175.799 174.990 0.198 0.000 1.168 132 C CA -0.423 58.704 59.018 0.182 0.000 1.374 132 C CB -0.859 27.022 27.740 0.235 0.000 2.014 132 C HN 1.149 nan 8.230 nan 0.000 0.439 133 R N 4.197 124.784 120.500 0.144 0.000 3.264 133 R HA -0.185 4.154 4.340 -0.001 0.000 0.251 133 R C 1.183 177.539 176.300 0.094 0.000 0.971 133 R CA 0.978 57.142 56.100 0.106 0.000 0.658 133 R CB -1.702 28.656 30.300 0.097 0.000 1.095 133 R HN 1.887 nan 8.270 nan 0.000 0.443 134 G N -0.343 108.508 108.800 0.086 0.000 2.175 134 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.265 134 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.265 134 G C 0.058 175.007 174.900 0.081 0.000 0.979 134 G CA 1.009 46.152 45.100 0.071 0.000 0.663 134 G HN 0.416 nan 8.290 nan 0.000 0.533 135 K N 1.239 121.707 120.400 0.114 0.000 2.206 135 K HA 0.459 4.778 4.320 -0.001 0.000 0.264 135 K C -2.435 174.223 176.600 0.097 0.000 0.967 135 K CA -2.081 54.279 56.287 0.122 0.000 0.844 135 K CB 2.243 34.863 32.500 0.200 0.000 1.099 135 K HN 0.001 nan 8.250 nan 0.000 0.441 136 P HA 0.102 nan 4.420 nan 0.000 0.271 136 P C -0.646 176.630 177.300 -0.040 0.000 1.216 136 P CA -0.119 62.987 63.100 0.010 0.000 0.771 136 P CB 0.567 32.247 31.700 -0.034 0.000 0.864 137 I N 3.166 123.721 120.570 -0.024 0.000 2.404 137 I HA 0.273 4.443 4.170 -0.001 0.000 0.293 137 I C 0.898 176.997 176.117 -0.030 0.000 0.992 137 I CA -0.992 60.257 61.300 -0.085 0.000 1.149 137 I CB 0.396 38.302 38.000 -0.155 0.000 1.315 137 I HN 0.409 nan 8.210 nan 0.000 0.446 138 H N 4.759 123.866 119.070 0.062 0.000 2.771 138 H HA 0.187 4.742 4.556 -0.001 0.000 0.364 138 H C 0.327 175.761 175.328 0.177 0.000 1.133 138 H CA 0.458 56.604 56.048 0.162 0.000 1.423 138 H CB 0.554 30.391 29.762 0.125 0.000 1.425 138 H HN 0.406 nan 8.280 nan 0.000 0.606 139 H N 0.918 120.212 119.070 0.373 0.000 2.544 139 H HA 0.130 4.685 4.556 -0.001 0.000 0.365 139 H C -0.714 174.823 175.328 0.348 0.000 1.268 139 H CA -0.114 56.153 56.048 0.365 0.000 1.400 139 H CB 1.063 30.999 29.762 0.290 0.000 1.538 139 H HN 0.372 nan 8.280 nan 0.000 0.597 140 F N 1.470 121.565 119.950 0.241 0.000 2.539 140 F HA 0.189 4.715 4.527 -0.001 0.000 0.328 140 F C -0.003 175.870 175.800 0.122 0.000 1.148 140 F CA -0.992 57.084 58.000 0.126 0.000 0.940 140 F CB 0.102 39.134 39.000 0.053 0.000 1.194 140 F HN 0.556 nan 8.300 nan 0.000 0.438 141 L N 5.998 127.025 121.223 -0.327 0.000 3.839 141 L HA -0.278 4.061 4.340 -0.001 0.000 0.416 141 L C 1.193 178.017 176.870 -0.076 0.000 1.195 141 L CA 0.901 55.551 54.840 -0.316 0.000 0.946 141 L CB -1.926 39.767 42.059 -0.610 0.000 1.891 141 L HN 1.192 nan 8.230 nan 0.000 0.963 142 G N -0.834 107.981 108.800 0.025 0.000 2.258 142 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.274 142 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.274 142 G C 0.696 175.653 174.900 0.095 0.000 1.021 142 G CA 1.468 46.598 45.100 0.049 0.000 0.798 142 G HN 0.712 nan 8.290 nan 0.000 0.507 143 T N -5.008 109.631 114.554 0.142 0.000 3.393 143 T HA 0.496 4.845 4.350 -0.001 0.000 0.231 143 T C 1.080 175.910 174.700 0.217 0.000 0.983 143 T CA 1.042 63.230 62.100 0.147 0.000 1.272 143 T CB 0.302 69.239 68.868 0.115 0.000 1.214 143 T HN 1.351 nan 8.240 nan 0.000 0.368 144 S N 1.835 117.667 115.700 0.220 0.000 3.578 144 S HA -0.110 4.359 4.470 -0.001 0.000 0.449 144 S C 0.737 175.396 174.600 0.098 0.000 0.853 144 S CA 0.659 58.969 58.200 0.183 0.000 1.348 144 S CB -1.660 61.712 63.200 0.288 0.000 0.907 144 S HN 1.139 nan 8.310 nan 0.000 0.627 145 T N -2.360 112.191 114.554 -0.005 0.000 3.069 145 T HA 0.312 4.661 4.350 -0.001 0.000 0.252 145 T C 0.343 175.136 174.700 0.155 0.000 1.053 145 T CA -0.140 61.967 62.100 0.012 0.000 0.964 145 T CB -0.117 68.746 68.868 -0.009 0.000 1.005 145 T HN 0.322 nan 8.240 nan 0.000 0.532 146 F N 3.157 123.151 119.950 0.074 0.000 2.705 146 F HA 0.669 5.195 4.527 -0.001 0.000 0.355 146 F C 0.805 176.650 175.800 0.075 0.000 1.172 146 F CA -1.406 56.688 58.000 0.158 0.000 1.332 146 F CB -1.151 37.919 39.000 0.117 0.000 1.621 146 F HN 0.206 nan 8.300 nan 0.000 0.605 147 S N -0.531 115.166 115.700 -0.006 0.000 2.537 147 S HA 0.271 4.740 4.470 -0.001 0.000 0.271 147 S C 0.566 174.960 174.600 -0.343 0.000 1.148 147 S CA -0.538 57.602 58.200 -0.099 0.000 0.868 147 S CB 1.365 64.554 63.200 -0.018 0.000 1.115 147 S HN 0.369 nan 8.310 nan 0.000 0.461 148 Q N 0.821 120.488 119.800 -0.222 0.000 2.170 148 Q HA 0.017 4.356 4.340 -0.001 0.000 0.203 148 Q C -0.652 174.958 176.000 -0.650 0.000 0.976 148 Q CA 1.386 56.939 55.803 -0.415 0.000 0.858 148 Q CB 0.062 28.780 28.738 -0.034 0.000 0.907 148 Q HN 0.657 nan 8.270 nan 0.000 0.433 149 Y N -1.496 118.736 120.300 -0.113 0.000 2.477 149 Y HA 0.416 4.965 4.550 -0.001 0.000 0.347 149 Y C -0.083 175.866 175.900 0.081 0.000 0.981 149 Y CA -0.729 57.344 58.100 -0.046 0.000 1.033 149 Y CB 2.457 40.918 38.460 0.003 0.000 1.245 149 Y HN -0.307 nan 8.280 nan 0.000 0.455 150 T N 1.460 116.136 114.554 0.202 0.000 2.865 150 T HA 0.791 5.141 4.350 -0.001 0.000 0.294 150 T C -1.836 172.932 174.700 0.114 0.000 1.119 150 T CA -0.562 61.691 62.100 0.255 0.000 1.007 150 T CB 1.232 70.262 68.868 0.269 0.000 1.225 150 T HN 0.335 nan 8.240 nan 0.000 0.515 151 V N 3.095 123.032 119.914 0.038 0.000 2.540 151 V HA 0.761 4.881 4.120 -0.001 0.000 0.302 151 V C -0.119 176.004 176.094 0.048 0.000 1.035 151 V CA -0.680 61.623 62.300 0.004 0.000 0.873 151 V CB 1.311 33.085 31.823 -0.081 0.000 0.992 151 V HN 0.857 nan 8.190 nan 0.000 0.428 152 V N 0.220 120.148 119.914 0.023 0.000 2.962 152 V HA 0.680 4.799 4.120 -0.001 0.000 0.313 152 V C -0.468 175.617 176.094 -0.015 0.000 1.099 152 V CA -0.859 61.450 62.300 0.014 0.000 0.971 152 V CB 2.178 34.018 31.823 0.028 0.000 1.028 152 V HN 0.740 nan 8.190 nan 0.000 0.430 153 D N 1.743 122.125 120.400 -0.031 0.000 2.362 153 D HA 0.075 4.714 4.640 -0.001 0.000 0.242 153 D C 0.890 177.183 176.300 -0.011 0.000 1.132 153 D CA 0.433 54.419 54.000 -0.024 0.000 0.907 153 D CB 1.966 42.740 40.800 -0.043 0.000 1.195 153 D HN 0.954 nan 8.370 nan 0.000 0.429 154 E N 1.377 121.582 120.200 0.009 0.000 2.153 154 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 154 E C 1.983 178.576 176.600 -0.012 0.000 0.988 154 E CA 0.835 57.243 56.400 0.013 0.000 0.811 154 E CB -0.060 29.670 29.700 0.050 0.000 0.746 154 E HN 0.620 nan 8.360 nan 0.000 0.466 155 I N -1.741 118.811 120.570 -0.030 0.000 2.916 155 I HA -0.027 4.142 4.170 -0.001 0.000 0.267 155 I C 0.980 177.065 176.117 -0.053 0.000 1.263 155 I CA 0.739 62.011 61.300 -0.045 0.000 1.471 155 I CB 0.212 38.175 38.000 -0.061 0.000 1.089 155 I HN -0.111 nan 8.210 nan 0.000 0.468 156 S N 0.803 116.475 115.700 -0.048 0.000 2.562 156 S HA 0.449 4.918 4.470 -0.001 0.000 0.246 156 S C -0.113 174.462 174.600 -0.042 0.000 1.056 156 S CA -0.312 57.853 58.200 -0.058 0.000 1.042 156 S CB 0.464 63.635 63.200 -0.049 0.000 0.822 156 S HN 0.315 nan 8.310 nan 0.000 0.465 157 V N 1.042 120.937 119.914 -0.032 0.000 2.932 157 V HA 0.845 4.964 4.120 -0.001 0.000 0.307 157 V C -1.669 174.416 176.094 -0.014 0.000 1.147 157 V CA -0.644 61.644 62.300 -0.020 0.000 0.951 157 V CB 1.908 33.727 31.823 -0.008 0.000 1.031 157 V HN 0.276 nan 8.190 nan 0.000 0.426 158 A N 5.386 128.201 122.820 -0.008 0.000 2.355 158 A HA 0.725 5.044 4.320 -0.001 0.000 0.317 158 A C -0.526 177.062 177.584 0.007 0.000 1.094 158 A CA -0.759 51.280 52.037 0.003 0.000 0.764 158 A CB 1.346 20.352 19.000 0.011 0.000 1.230 158 A HN 0.907 nan 8.150 nan 0.000 0.448 159 K N 2.779 123.184 120.400 0.008 0.000 2.368 159 K HA 0.448 4.768 4.320 -0.001 0.000 0.282 159 K C -0.320 176.287 176.600 0.013 0.000 1.035 159 K CA -0.048 56.244 56.287 0.009 0.000 0.973 159 K CB 0.145 32.650 32.500 0.008 0.000 0.957 159 K HN 0.705 nan 8.250 nan 0.000 0.474 160 I N -0.586 119.992 120.570 0.013 0.000 3.170 160 I HA 0.372 4.541 4.170 -0.001 0.000 0.312 160 I C -0.333 175.792 176.117 0.014 0.000 1.085 160 I CA -1.233 60.077 61.300 0.017 0.000 0.999 160 I CB 1.368 39.382 38.000 0.022 0.000 1.233 160 I HN 0.494 nan 8.210 nan 0.000 0.467 161 D N 2.052 122.462 120.400 0.017 0.000 2.586 161 D HA 0.031 4.670 4.640 -0.001 0.000 0.234 161 D C 1.095 177.401 176.300 0.011 0.000 1.132 161 D CA 0.746 54.753 54.000 0.012 0.000 0.860 161 D CB 1.641 42.449 40.800 0.013 0.000 1.159 161 D HN 0.731 nan 8.370 nan 0.000 0.490 162 A N 3.873 126.697 122.820 0.005 0.000 2.070 162 A HA -0.001 4.318 4.320 -0.001 0.000 0.220 162 A C 1.818 179.405 177.584 0.005 0.000 1.159 162 A CA 1.648 53.687 52.037 0.004 0.000 0.656 162 A CB -0.134 18.867 19.000 0.001 0.000 0.800 162 A HN 0.615 nan 8.150 nan 0.000 0.453 163 A N 0.061 122.883 122.820 0.003 0.000 2.387 163 A HA 0.422 4.741 4.320 -0.001 0.000 0.234 163 A C 1.105 178.697 177.584 0.013 0.000 1.253 163 A CA 0.528 52.566 52.037 0.002 0.000 0.894 163 A CB -0.536 18.458 19.000 -0.010 0.000 0.963 163 A HN 0.655 nan 8.150 nan 0.000 0.508 164 S N 1.441 117.157 115.700 0.027 0.000 2.565 164 S HA 0.441 4.910 4.470 -0.001 0.000 0.276 164 S C -2.720 171.916 174.600 0.060 0.000 1.326 164 S CA -1.287 56.949 58.200 0.059 0.000 1.045 164 S CB 0.561 63.803 63.200 0.069 0.000 0.918 164 S HN 0.224 nan 8.310 nan 0.000 0.505 165 P HA 0.228 nan 4.420 nan 0.000 0.277 165 P C 0.600 177.926 177.300 0.043 0.000 1.354 165 P CA -0.440 62.705 63.100 0.075 0.000 0.891 165 P CB 0.488 32.259 31.700 0.118 0.000 1.058 166 L N 2.604 123.842 121.223 0.026 0.000 2.191 166 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 166 L C 2.418 179.293 176.870 0.009 0.000 1.103 166 L CA 1.329 56.176 54.840 0.011 0.000 0.769 166 L CB -0.713 41.353 42.059 0.010 0.000 0.908 166 L HN 0.377 nan 8.230 nan 0.000 0.438 167 E N 0.842 121.054 120.200 0.020 0.000 2.409 167 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 167 E C 1.313 177.907 176.600 -0.010 0.000 1.024 167 E CA 0.993 57.405 56.400 0.020 0.000 0.861 167 E CB 0.056 29.773 29.700 0.028 0.000 0.788 167 E HN 0.490 nan 8.360 nan 0.000 0.521 168 K N 0.689 121.063 120.400 -0.044 0.000 2.286 168 K HA 0.072 4.391 4.320 -0.001 0.000 0.203 168 K C 2.361 178.815 176.600 -0.244 0.000 1.078 168 K CA 1.095 57.297 56.287 -0.141 0.000 0.957 168 K CB -0.227 32.178 32.500 -0.159 0.000 1.018 168 K HN 0.167 nan 8.250 nan 0.000 0.484 169 V N 1.015 120.794 119.914 -0.224 0.000 3.141 169 V HA -0.146 3.973 4.120 -0.001 0.000 0.265 169 V C 2.566 178.605 176.094 -0.092 0.000 1.126 169 V CA 1.126 63.287 62.300 -0.232 0.000 1.141 169 V CB -1.808 29.932 31.823 -0.137 0.000 0.743 169 V HN 0.352 nan 8.190 nan 0.000 0.492 170 C N -0.010 119.261 119.300 -0.048 0.000 2.403 170 C HA -0.125 4.334 4.460 -0.001 0.000 0.279 170 C C 2.422 177.427 174.990 0.025 0.000 1.269 170 C CA 0.822 59.842 59.018 0.003 0.000 1.774 170 C CB -1.956 25.796 27.740 0.020 0.000 1.993 170 C HN 0.578 nan 8.230 nan 0.000 0.496 171 L N 0.527 121.747 121.223 -0.005 0.000 2.265 171 L HA -0.040 4.299 4.340 -0.001 0.000 0.215 171 L C 2.686 179.640 176.870 0.140 0.000 1.117 171 L CA 1.291 56.163 54.840 0.053 0.000 0.782 171 L CB -0.528 41.542 42.059 0.018 0.000 0.914 171 L HN 0.353 nan 8.230 nan 0.000 0.441 172 I N -0.069 120.558 120.570 0.094 0.000 2.756 172 I HA -0.140 4.029 4.170 -0.001 0.000 0.262 172 I C 2.401 178.705 176.117 0.311 0.000 1.225 172 I CA 0.936 62.346 61.300 0.184 0.000 1.472 172 I CB -0.486 37.566 38.000 0.088 0.000 1.094 172 I HN 0.236 nan 8.210 nan 0.000 0.454 173 G N -0.809 108.143 108.800 0.254 0.000 2.534 173 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 173 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 173 G C 1.223 176.427 174.900 0.508 0.000 1.128 173 G CA 0.915 46.191 45.100 0.292 0.000 0.784 173 G HN 0.502 nan 8.290 nan 0.000 0.542 174 C N -2.531 117.085 119.300 0.526 0.000 3.273 174 C HA 0.450 4.909 4.460 -0.001 0.000 0.294 174 C C 2.864 178.133 174.990 0.464 0.000 2.302 174 C CA 1.495 60.928 59.018 0.692 0.000 1.481 174 C CB -0.427 27.611 27.740 0.496 0.000 1.652 174 C HN 0.330 nan 8.230 nan 0.000 0.650 175 G N 0.424 109.391 108.800 0.280 0.000 2.421 175 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.216 175 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.216 175 G C 1.348 176.328 174.900 0.132 0.000 1.171 175 G CA 1.441 46.654 45.100 0.189 0.000 0.775 175 G HN 0.606 nan 8.290 nan 0.000 0.543 176 F N 2.258 122.224 119.950 0.027 0.000 2.075 176 F HA -0.087 4.439 4.527 -0.001 0.000 0.297 176 F C 2.909 178.662 175.800 -0.079 0.000 1.113 176 F CA 2.038 59.994 58.000 -0.074 0.000 1.218 176 F CB -0.408 38.477 39.000 -0.191 0.000 0.984 176 F HN 0.154 nan 8.300 nan 0.000 0.472 177 S N -0.316 115.295 115.700 -0.149 0.000 2.368 177 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 177 S C 1.946 176.413 174.600 -0.222 0.000 1.030 177 S CA 1.670 59.693 58.200 -0.295 0.000 0.999 177 S CB -0.762 62.178 63.200 -0.434 0.000 0.844 177 S HN 0.500 nan 8.310 nan 0.000 0.459 178 T N 1.647 116.136 114.554 -0.108 0.000 2.652 178 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 178 T C 2.071 176.715 174.700 -0.093 0.000 1.039 178 T CA 1.516 63.610 62.100 -0.009 0.000 1.153 178 T CB -0.892 68.093 68.868 0.194 0.000 0.863 178 T HN 0.556 nan 8.240 nan 0.000 0.428 179 G N -0.549 108.168 108.800 -0.138 0.000 2.404 179 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.215 179 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.215 179 G C 1.405 176.132 174.900 -0.289 0.000 1.174 179 G CA 0.531 45.520 45.100 -0.186 0.000 0.780 179 G HN 0.491 nan 8.290 nan 0.000 0.537 180 Y N 1.831 121.777 120.300 -0.591 0.000 2.145 180 Y HA -0.050 4.500 4.550 -0.000 0.000 0.286 180 Y C 2.850 178.538 175.900 -0.354 0.000 1.145 180 Y CA 1.783 59.527 58.100 -0.593 0.000 1.148 180 Y CB -0.498 37.285 38.460 -1.129 0.000 0.981 180 Y HN 0.140 nan 8.280 nan 0.000 0.507 181 G N -1.486 107.218 108.800 -0.159 0.000 2.422 181 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 181 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 181 G C 1.840 176.500 174.900 -0.399 0.000 1.146 181 G CA 1.041 45.847 45.100 -0.490 0.000 0.769 181 G HN 0.431 nan 8.290 nan 0.000 0.547 182 S N 0.901 116.449 115.700 -0.253 0.000 2.383 182 S HA -0.033 4.436 4.470 -0.001 0.000 0.229 182 S C 2.709 177.312 174.600 0.005 0.000 1.030 182 S CA 1.243 59.391 58.200 -0.086 0.000 1.002 182 S CB -0.254 62.955 63.200 0.015 0.000 0.829 182 S HN 0.601 nan 8.310 nan 0.000 0.467 183 A N 1.143 123.818 122.820 -0.241 0.000 1.855 183 A HA 0.023 4.342 4.320 -0.001 0.000 0.213 183 A C 2.415 179.843 177.584 -0.260 0.000 1.195 183 A CA 1.498 53.379 52.037 -0.260 0.000 0.610 183 A CB -0.813 17.872 19.000 -0.525 0.000 0.837 183 A HN 0.517 nan 8.150 nan 0.000 0.444 184 V N -2.415 117.271 119.914 -0.379 0.000 2.725 184 V HA 0.087 4.206 4.120 -0.001 0.000 0.247 184 V C 1.956 177.909 176.094 -0.236 0.000 1.058 184 V CA 2.227 64.327 62.300 -0.332 0.000 1.080 184 V CB -0.396 31.179 31.823 -0.413 0.000 0.713 184 V HN 0.516 nan 8.190 nan 0.000 0.465 185 K N -0.246 119.986 120.400 -0.279 0.000 2.306 185 K HA 0.195 4.515 4.320 -0.001 0.000 0.200 185 K C 1.855 178.352 176.600 -0.172 0.000 1.083 185 K CA 1.052 57.188 56.287 -0.251 0.000 0.959 185 K CB 0.732 32.963 32.500 -0.449 0.000 0.994 185 K HN 0.346 nan 8.250 nan 0.000 0.492 186 V N 1.149 120.968 119.914 -0.157 0.000 2.300 186 V HA -0.014 4.105 4.120 -0.001 0.000 0.241 186 V C 2.334 178.422 176.094 -0.010 0.000 1.034 186 V CA 1.831 64.088 62.300 -0.072 0.000 1.021 186 V CB -0.300 31.492 31.823 -0.053 0.000 0.662 186 V HN 0.404 nan 8.190 nan 0.000 0.458 187 A N -1.019 121.819 122.820 0.029 0.000 1.969 187 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 187 A C 1.221 178.789 177.584 -0.027 0.000 1.169 187 A CA 1.094 53.162 52.037 0.052 0.000 0.635 187 A CB -0.398 18.648 19.000 0.077 0.000 0.810 187 A HN 0.613 nan 8.150 nan 0.000 0.445 188 K N -0.795 119.529 120.400 -0.128 0.000 3.393 188 K HA -0.111 4.208 4.320 -0.001 0.000 0.272 188 K C -0.473 175.908 176.600 -0.364 0.000 1.004 188 K CA 0.305 56.496 56.287 -0.160 0.000 0.764 188 K CB -2.185 30.294 32.500 -0.035 0.000 1.373 188 K HN 0.261 nan 8.250 nan 0.000 0.458 189 V N 1.450 120.974 119.914 -0.650 0.000 2.720 189 V HA -0.058 4.062 4.120 -0.001 0.000 0.307 189 V C 1.350 177.192 176.094 -0.420 0.000 1.071 189 V CA 0.951 62.627 62.300 -1.040 0.000 1.199 189 V CB 0.875 32.317 31.823 -0.634 0.000 0.900 189 V HN 0.555 nan 8.190 nan 0.000 0.494 190 T N 2.900 117.342 114.554 -0.186 0.000 2.945 190 T HA 0.381 4.731 4.350 -0.001 0.000 0.286 190 T C -0.290 174.436 174.700 0.044 0.000 1.025 190 T CA -0.862 61.256 62.100 0.031 0.000 1.039 190 T CB 1.466 70.437 68.868 0.172 0.000 1.068 190 T HN 0.554 nan 8.240 nan 0.000 0.497 191 Q N 0.319 120.137 119.800 0.030 0.000 2.300 191 Q HA 0.308 4.647 4.340 -0.001 0.000 0.280 191 Q C 1.444 177.473 176.000 0.048 0.000 1.033 191 Q CA 1.765 57.586 55.803 0.029 0.000 0.903 191 Q CB 0.549 29.300 28.738 0.020 0.000 1.195 191 Q HN 1.310 nan 8.270 nan 0.000 0.386 192 G N 2.454 111.283 108.800 0.049 0.000 2.179 192 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 192 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 192 G C 0.281 175.227 174.900 0.077 0.000 0.977 192 G CA 0.523 45.653 45.100 0.051 0.000 0.641 192 G HN 0.781 nan 8.290 nan 0.000 0.533 193 S N -0.579 115.195 115.700 0.123 0.000 2.624 193 S HA 0.656 5.125 4.470 -0.001 0.000 0.263 193 S C 0.145 174.847 174.600 0.170 0.000 1.287 193 S CA 0.607 58.921 58.200 0.191 0.000 0.990 193 S CB 1.729 65.171 63.200 0.404 0.000 0.950 193 S HN 0.562 nan 8.310 nan 0.000 0.561 194 T N 1.190 115.852 114.554 0.180 0.000 2.771 194 T HA 0.549 4.898 4.350 -0.001 0.000 0.281 194 T C -0.607 174.222 174.700 0.214 0.000 0.982 194 T CA -0.431 61.757 62.100 0.147 0.000 0.978 194 T CB 0.142 69.063 68.868 0.089 0.000 0.930 194 T HN 0.771 nan 8.240 nan 0.000 0.447 195 C N 2.827 122.252 119.300 0.208 0.000 2.561 195 C HA 0.935 5.395 4.460 -0.001 0.000 0.319 195 C C 0.336 175.445 174.990 0.197 0.000 1.198 195 C CA -0.856 58.337 59.018 0.291 0.000 1.665 195 C CB 0.803 28.741 27.740 0.331 0.000 2.258 195 C HN 1.004 nan 8.230 nan 0.000 0.493 196 A N 2.020 124.987 122.820 0.245 0.000 2.343 196 A HA 0.803 5.122 4.320 -0.001 0.000 0.316 196 A C -1.142 176.606 177.584 0.274 0.000 1.104 196 A CA -0.297 51.820 52.037 0.133 0.000 0.768 196 A CB 0.906 19.957 19.000 0.085 0.000 1.213 196 A HN 0.733 nan 8.150 nan 0.000 0.456 197 V N 2.920 122.894 119.914 0.100 0.000 2.376 197 V HA 0.372 4.491 4.120 -0.001 0.000 0.287 197 V C -1.199 174.935 176.094 0.068 0.000 1.015 197 V CA -0.228 62.190 62.300 0.196 0.000 0.834 197 V CB 0.721 32.585 31.823 0.067 0.000 1.001 197 V HN 0.719 nan 8.190 nan 0.000 0.428 198 F N 3.128 123.170 119.950 0.154 0.000 2.390 198 F HA 0.706 5.232 4.527 -0.002 0.000 0.361 198 F C 0.944 176.819 175.800 0.124 0.000 1.124 198 F CA 0.042 58.118 58.000 0.127 0.000 1.149 198 F CB 1.414 40.486 39.000 0.119 0.000 1.160 198 F HN 0.746 nan 8.300 nan 0.000 0.501 199 G N 4.233 113.172 108.800 0.231 0.000 3.434 199 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.686 199 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.686 199 G C -0.804 174.180 174.900 0.141 0.000 1.099 199 G CA -1.086 44.126 45.100 0.187 0.000 0.931 199 G HN 0.684 nan 8.290 nan 0.000 0.520 200 L N 2.673 123.975 121.223 0.132 0.000 3.154 200 L HA 0.451 4.790 4.340 -0.001 0.000 0.266 200 L C 1.593 178.521 176.870 0.096 0.000 1.300 200 L CA 0.048 54.958 54.840 0.116 0.000 1.028 200 L CB 0.200 42.354 42.059 0.159 0.000 1.412 200 L HN 0.747 nan 8.230 nan 0.000 0.564 201 G N -0.492 108.360 108.800 0.086 0.000 2.494 201 G HA2 0.327 4.286 3.960 -0.001 0.000 0.270 201 G HA3 0.327 4.286 3.960 -0.001 0.000 0.270 201 G C 1.073 176.013 174.900 0.067 0.000 1.423 201 G CA 0.223 45.365 45.100 0.070 0.000 1.055 201 G HN 0.246 nan 8.290 nan 0.000 0.536 202 G N -1.267 107.570 108.800 0.061 0.000 2.469 202 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.219 202 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.219 202 G C 1.626 176.566 174.900 0.067 0.000 1.150 202 G CA 1.603 46.744 45.100 0.068 0.000 0.763 202 G HN 0.420 nan 8.290 nan 0.000 0.561 203 V N 1.332 121.283 119.914 0.062 0.000 2.323 203 V HA 0.007 4.126 4.120 -0.001 0.000 0.244 203 V C 3.141 179.243 176.094 0.014 0.000 1.041 203 V CA 1.848 64.175 62.300 0.045 0.000 1.025 203 V CB -1.095 30.769 31.823 0.069 0.000 0.656 203 V HN 0.430 nan 8.190 nan 0.000 0.451 204 G N 0.083 108.906 108.800 0.038 0.000 2.422 204 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 204 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 204 G C 1.595 176.494 174.900 -0.002 0.000 1.146 204 G CA 0.907 46.020 45.100 0.022 0.000 0.769 204 G HN 0.465 nan 8.290 nan 0.000 0.547 205 L N 0.792 122.034 121.223 0.032 0.000 2.083 205 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 205 L C 3.121 180.011 176.870 0.034 0.000 1.083 205 L CA 1.173 56.038 54.840 0.043 0.000 0.752 205 L CB -0.301 41.802 42.059 0.074 0.000 0.899 205 L HN 0.166 nan 8.230 nan 0.000 0.433 206 S N -0.665 115.043 115.700 0.014 0.000 2.387 206 S HA -0.105 4.364 4.470 -0.001 0.000 0.226 206 S C 2.066 176.584 174.600 -0.137 0.000 1.026 206 S CA 0.881 59.060 58.200 -0.036 0.000 0.972 206 S CB -0.099 63.025 63.200 -0.127 0.000 0.814 206 S HN 0.151 nan 8.310 nan 0.000 0.477 207 V N 2.374 122.169 119.914 -0.198 0.000 2.287 207 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 207 V C 2.069 177.965 176.094 -0.330 0.000 1.053 207 V CA 1.601 63.673 62.300 -0.381 0.000 1.027 207 V CB -0.697 30.819 31.823 -0.511 0.000 0.646 207 V HN 0.455 nan 8.190 nan 0.000 0.447 208 I N -0.736 119.729 120.570 -0.175 0.000 2.163 208 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 208 I C 2.573 178.662 176.117 -0.046 0.000 1.085 208 I CA 1.919 63.159 61.300 -0.101 0.000 1.347 208 I CB -0.354 37.627 38.000 -0.031 0.000 1.044 208 I HN 0.283 nan 8.210 nan 0.000 0.408 209 M N 0.211 119.832 119.600 0.034 0.000 2.106 209 M HA -0.185 4.294 4.480 -0.001 0.000 0.259 209 M C 2.373 178.743 176.300 0.117 0.000 1.068 209 M CA 2.174 57.573 55.300 0.164 0.000 1.100 209 M CB -0.959 31.842 32.600 0.336 0.000 1.351 209 M HN 0.414 nan 8.290 nan 0.000 0.404 210 G N -0.617 108.113 108.800 -0.117 0.000 2.402 210 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 210 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 210 G C 1.503 176.193 174.900 -0.349 0.000 1.162 210 G CA 0.898 45.673 45.100 -0.543 0.000 0.777 210 G HN 0.473 nan 8.290 nan 0.000 0.539 211 C N 0.154 119.293 119.300 -0.269 0.000 2.413 211 C HA 0.026 4.485 4.460 -0.001 0.000 0.276 211 C C 2.729 177.664 174.990 -0.091 0.000 1.248 211 C CA 1.231 60.142 59.018 -0.179 0.000 1.742 211 C CB -0.616 27.046 27.740 -0.131 0.000 2.017 211 C HN 0.579 nan 8.230 nan 0.000 0.481 212 K N 1.199 121.571 120.400 -0.046 0.000 2.057 212 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 212 K C 2.124 178.736 176.600 0.020 0.000 1.050 212 K CA 1.504 57.795 56.287 0.007 0.000 0.935 212 K CB -0.303 32.222 32.500 0.043 0.000 0.715 212 K HN 0.385 nan 8.250 nan 0.000 0.439 213 A N 0.949 123.786 122.820 0.029 0.000 1.933 213 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 213 A C 2.214 179.795 177.584 -0.004 0.000 1.175 213 A CA 1.801 53.873 52.037 0.060 0.000 0.628 213 A CB -0.690 18.390 19.000 0.133 0.000 0.814 213 A HN 0.475 nan 8.150 nan 0.000 0.444 214 A N -1.856 120.918 122.820 -0.076 0.000 2.206 214 A HA 0.395 4.714 4.320 -0.001 0.000 0.211 214 A C 1.762 179.320 177.584 -0.043 0.000 1.158 214 A CA 1.242 53.227 52.037 -0.086 0.000 0.761 214 A CB -0.929 17.971 19.000 -0.165 0.000 0.801 214 A HN 1.938 nan 8.150 nan 0.000 0.473 215 G N -1.742 107.048 108.800 -0.017 0.000 2.137 215 G HA2 0.119 4.078 3.960 -0.001 0.000 0.237 215 G HA3 0.119 4.078 3.960 -0.001 0.000 0.237 215 G C 0.399 175.307 174.900 0.013 0.000 1.002 215 G CA 0.241 45.344 45.100 0.005 0.000 0.702 215 G HN 1.605 nan 8.290 nan 0.000 0.515 216 A N -0.279 122.546 122.820 0.008 0.000 2.561 216 A HA 0.669 4.989 4.320 -0.001 0.000 0.234 216 A C 1.687 179.295 177.584 0.040 0.000 1.055 216 A CA 1.182 53.242 52.037 0.039 0.000 0.756 216 A CB 0.388 19.415 19.000 0.045 0.000 0.986 216 A HN 1.850 nan 8.150 nan 0.000 0.505 217 A N 2.915 125.766 122.820 0.051 0.000 1.975 217 A HA 0.198 4.517 4.320 -0.001 0.000 0.215 217 A C 1.165 178.771 177.584 0.036 0.000 1.170 217 A CA 0.771 52.832 52.037 0.039 0.000 0.656 217 A CB 0.092 19.115 19.000 0.039 0.000 0.821 217 A HN 0.774 nan 8.150 nan 0.000 0.449 218 R N -0.947 119.581 120.500 0.047 0.000 2.574 218 R HA 0.672 5.011 4.340 -0.001 0.000 0.288 218 R C -1.789 174.538 176.300 0.046 0.000 1.004 218 R CA -0.312 55.809 56.100 0.036 0.000 0.895 218 R CB 1.840 32.160 30.300 0.033 0.000 1.191 218 R HN 0.210 nan 8.270 nan 0.000 0.444 219 I N 4.713 125.296 120.570 0.022 0.000 2.517 219 I HA 0.336 4.505 4.170 -0.001 0.000 0.280 219 I C -0.535 175.570 176.117 -0.020 0.000 1.061 219 I CA -0.463 60.849 61.300 0.019 0.000 1.091 219 I CB 1.700 39.705 38.000 0.008 0.000 1.205 219 I HN 0.441 nan 8.210 nan 0.000 0.459 220 I N 5.322 125.874 120.570 -0.029 0.000 2.297 220 I HA 0.357 4.527 4.170 -0.001 0.000 0.291 220 I C 0.975 177.007 176.117 -0.142 0.000 1.033 220 I CA -0.210 61.032 61.300 -0.096 0.000 1.253 220 I CB 1.187 39.125 38.000 -0.103 0.000 1.396 220 I HN 0.581 nan 8.210 nan 0.000 0.476 221 G N 5.734 114.426 108.800 -0.179 0.000 2.395 221 G HA2 0.534 4.493 3.960 -0.001 0.000 0.283 221 G HA3 0.534 4.493 3.960 -0.001 0.000 0.283 221 G C -0.630 174.116 174.900 -0.255 0.000 1.178 221 G CA -0.246 44.748 45.100 -0.176 0.000 0.837 221 G HN 0.371 nan 8.290 nan 0.000 0.518 222 V N 2.997 122.782 119.914 -0.214 0.000 2.483 222 V HA 0.535 4.655 4.120 -0.001 0.000 0.297 222 V C -0.854 175.283 176.094 0.071 0.000 1.027 222 V CA -0.738 61.444 62.300 -0.196 0.000 0.855 222 V CB 1.697 33.141 31.823 -0.632 0.000 0.995 222 V HN 0.806 nan 8.190 nan 0.000 0.424 223 D N 2.579 123.155 120.400 0.293 0.000 2.736 223 D HA 0.368 5.007 4.640 -0.001 0.000 0.223 223 D C 0.538 176.985 176.300 0.245 0.000 1.231 223 D CA -0.480 53.692 54.000 0.286 0.000 0.818 223 D CB 2.638 43.624 40.800 0.309 0.000 1.587 223 D HN 0.508 nan 8.370 nan 0.000 0.463 224 I N -0.351 120.303 120.570 0.140 0.000 3.428 224 I HA 0.215 4.385 4.170 -0.001 0.000 0.286 224 I C 0.464 176.574 176.117 -0.012 0.000 1.287 224 I CA 0.071 61.424 61.300 0.088 0.000 1.396 224 I CB -0.050 38.003 38.000 0.088 0.000 1.062 224 I HN -0.045 nan 8.210 nan 0.000 0.471 225 N N 2.921 121.577 118.700 -0.073 0.000 2.546 225 N HA 0.118 4.857 4.740 -0.001 0.000 0.238 225 N C 0.868 176.101 175.510 -0.460 0.000 0.984 225 N CA -0.478 52.469 53.050 -0.172 0.000 0.935 225 N CB 1.116 39.549 38.487 -0.090 0.000 1.122 225 N HN 0.388 nan 8.380 nan 0.000 0.510 226 K N 1.691 121.735 120.400 -0.594 0.000 2.362 226 K HA -0.058 4.261 4.320 -0.001 0.000 0.200 226 K C -0.081 176.084 176.600 -0.724 0.000 1.046 226 K CA 0.954 56.567 56.287 -1.123 0.000 0.952 226 K CB 0.248 32.418 32.500 -0.550 0.000 0.753 226 K HN 0.231 nan 8.250 nan 0.000 0.466 227 D N 1.464 121.650 120.400 -0.356 0.000 2.310 227 D HA -0.077 4.563 4.640 -0.001 0.000 0.212 227 D C 1.222 177.452 176.300 -0.117 0.000 0.965 227 D CA 0.780 54.678 54.000 -0.171 0.000 0.879 227 D CB 0.145 40.890 40.800 -0.092 0.000 0.921 227 D HN 0.209 nan 8.370 nan 0.000 0.510 228 K N -0.062 120.237 120.400 -0.169 0.000 2.418 228 K HA 0.034 4.353 4.320 -0.001 0.000 0.195 228 K C 1.457 178.165 176.600 0.179 0.000 1.035 228 K CA 0.030 56.322 56.287 0.009 0.000 1.003 228 K CB -0.077 32.450 32.500 0.045 0.000 0.793 228 K HN 0.172 nan 8.250 nan 0.000 0.494 229 F N 1.287 121.251 119.950 0.024 0.000 2.206 229 F HA 0.010 4.537 4.527 -0.001 0.000 0.298 229 F C 2.386 178.198 175.800 0.020 0.000 1.090 229 F CA 0.144 58.156 58.000 0.020 0.000 1.323 229 F CB -1.271 37.741 39.000 0.019 0.000 1.028 229 F HN -0.038 nan 8.300 nan 0.000 0.492 230 A N 0.171 123.113 122.820 0.202 0.000 1.883 230 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 230 A C 2.260 179.902 177.584 0.096 0.000 1.186 230 A CA 2.154 54.264 52.037 0.121 0.000 0.624 230 A CB -0.683 18.365 19.000 0.079 0.000 0.822 230 A HN 0.221 nan 8.150 nan 0.000 0.444 231 K N 0.153 120.609 120.400 0.093 0.000 2.097 231 K HA 0.073 4.392 4.320 -0.001 0.000 0.205 231 K C 1.959 178.609 176.600 0.083 0.000 1.050 231 K CA 1.575 57.909 56.287 0.078 0.000 0.938 231 K CB -0.611 31.931 32.500 0.070 0.000 0.718 231 K HN 0.315 nan 8.250 nan 0.000 0.442 232 A N 0.968 123.851 122.820 0.105 0.000 1.908 232 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 232 A C 1.965 179.582 177.584 0.054 0.000 1.181 232 A CA 1.947 54.035 52.037 0.084 0.000 0.627 232 A CB -0.457 18.604 19.000 0.102 0.000 0.818 232 A HN 0.384 nan 8.150 nan 0.000 0.445 233 K N -0.470 119.964 120.400 0.057 0.000 2.097 233 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 233 K C 1.935 178.560 176.600 0.041 0.000 1.050 233 K CA 1.408 57.717 56.287 0.036 0.000 0.938 233 K CB -0.165 32.356 32.500 0.035 0.000 0.718 233 K HN 0.623 nan 8.250 nan 0.000 0.442 234 E N 0.476 120.707 120.200 0.051 0.000 2.118 234 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 234 E C 1.823 178.456 176.600 0.054 0.000 0.992 234 E CA 1.667 58.097 56.400 0.049 0.000 0.804 234 E CB -0.032 29.698 29.700 0.050 0.000 0.741 234 E HN 0.248 nan 8.360 nan 0.000 0.458 235 V N -3.715 116.235 119.914 0.061 0.000 3.649 235 V HA 0.407 4.526 4.120 -0.001 0.000 0.275 235 V C 1.168 177.300 176.094 0.063 0.000 1.281 235 V CA 0.751 63.094 62.300 0.073 0.000 1.143 235 V CB 0.465 32.341 31.823 0.089 0.000 0.892 235 V HN 0.296 nan 8.190 nan 0.000 0.441 236 G N -0.631 108.195 108.800 0.044 0.000 2.613 236 G HA2 0.130 4.089 3.960 -0.001 0.000 0.199 236 G HA3 0.130 4.089 3.960 -0.001 0.000 0.199 236 G C 0.405 175.314 174.900 0.015 0.000 0.991 236 G CA -0.020 45.100 45.100 0.032 0.000 0.756 236 G HN 1.325 nan 8.290 nan 0.000 0.515 237 A N 1.194 124.018 122.820 0.007 0.000 2.520 237 A HA 0.535 4.855 4.320 -0.001 0.000 0.245 237 A C 1.646 179.218 177.584 -0.020 0.000 1.072 237 A CA 1.613 53.640 52.037 -0.017 0.000 0.761 237 A CB 0.224 19.201 19.000 -0.038 0.000 1.004 237 A HN 1.254 nan 8.150 nan 0.000 0.499 238 T N -0.494 114.045 114.554 -0.025 0.000 3.067 238 T HA 0.218 4.567 4.350 -0.001 0.000 0.257 238 T C 0.304 174.979 174.700 -0.041 0.000 1.105 238 T CA 0.840 62.927 62.100 -0.021 0.000 1.104 238 T CB -0.345 68.518 68.868 -0.009 0.000 0.925 238 T HN 0.839 nan 8.240 nan 0.000 0.498 239 E N -0.832 119.322 120.200 -0.077 0.000 2.388 239 E HA 0.540 4.889 4.350 -0.001 0.000 0.280 239 E C -1.845 174.625 176.600 -0.217 0.000 1.019 239 E CA -1.100 55.230 56.400 -0.116 0.000 0.806 239 E CB 1.060 30.708 29.700 -0.087 0.000 1.246 239 E HN 0.093 nan 8.360 nan 0.000 0.443 240 C N 0.967 120.057 119.300 -0.350 0.000 2.698 240 C HA 0.765 5.224 4.460 -0.001 0.000 0.309 240 C C -0.449 174.164 174.990 -0.628 0.000 1.186 240 C CA -0.563 58.037 59.018 -0.697 0.000 1.474 240 C CB 1.398 28.298 27.740 -1.400 0.000 2.020 240 C HN 0.602 nan 8.230 nan 0.000 0.474 241 V N 1.124 120.743 119.914 -0.492 0.000 2.789 241 V HA 0.716 4.835 4.120 -0.001 0.000 0.311 241 V C -0.918 175.273 176.094 0.160 0.000 1.073 241 V CA -0.416 61.834 62.300 -0.083 0.000 0.921 241 V CB 1.960 33.778 31.823 -0.008 0.000 1.009 241 V HN 0.824 nan 8.190 nan 0.000 0.426 242 N N 4.263 123.205 118.700 0.403 0.000 2.476 242 N HA 0.543 5.282 4.740 -0.001 0.000 0.257 242 N C -2.001 173.730 175.510 0.369 0.000 0.970 242 N CA -2.355 50.946 53.050 0.418 0.000 0.938 242 N CB 2.119 40.833 38.487 0.379 0.000 1.144 242 N HN 0.385 nan 8.380 nan 0.000 0.500 243 P HA -0.138 nan 4.420 nan 0.000 0.218 243 P C 0.672 178.140 177.300 0.281 0.000 1.146 243 P CA 1.352 64.615 63.100 0.271 0.000 0.813 243 P CB 0.351 32.159 31.700 0.181 0.000 0.778 244 Q N -1.061 118.858 119.800 0.199 0.000 2.364 244 Q HA -0.124 4.215 4.340 -0.001 0.000 0.207 244 Q C 1.084 177.137 176.000 0.090 0.000 0.970 244 Q CA 0.836 56.715 55.803 0.126 0.000 0.888 244 Q CB -0.355 28.433 28.738 0.084 0.000 0.951 244 Q HN 0.319 nan 8.270 nan 0.000 0.469 245 D N -0.805 119.642 120.400 0.079 0.000 2.347 245 D HA -0.030 4.609 4.640 -0.001 0.000 0.213 245 D C -0.422 175.721 176.300 -0.262 0.000 0.985 245 D CA 0.731 54.655 54.000 -0.126 0.000 0.879 245 D CB 0.218 40.857 40.800 -0.268 0.000 0.919 245 D HN 0.160 nan 8.370 nan 0.000 0.526 246 Y N 0.102 120.426 120.300 0.040 0.000 2.420 246 Y HA 0.295 4.845 4.550 -0.001 0.000 0.334 246 Y C 1.453 177.370 175.900 0.029 0.000 1.094 246 Y CA -0.717 57.402 58.100 0.032 0.000 1.126 246 Y CB 1.506 39.985 38.460 0.032 0.000 1.217 246 Y HN -0.389 nan 8.280 nan 0.000 0.462 247 K N 1.457 121.962 120.400 0.173 0.000 2.444 247 K HA 0.044 4.363 4.320 -0.001 0.000 0.193 247 K C -0.032 176.632 176.600 0.106 0.000 1.024 247 K CA 0.282 56.634 56.287 0.108 0.000 1.077 247 K CB 0.207 32.747 32.500 0.067 0.000 0.833 247 K HN 0.533 nan 8.250 nan 0.000 0.517 248 K N 0.750 121.233 120.400 0.137 0.000 2.350 248 K HA 0.440 4.759 4.320 -0.001 0.000 0.241 248 K C -3.075 173.558 176.600 0.054 0.000 0.994 248 K CA -2.273 54.060 56.287 0.077 0.000 0.839 248 K CB 1.113 33.645 32.500 0.054 0.000 1.244 248 K HN -0.359 nan 8.250 nan 0.000 0.443 249 P HA 0.041 nan 4.420 nan 0.000 0.268 249 P C 0.331 177.612 177.300 -0.032 0.000 1.205 249 P CA -0.315 62.791 63.100 0.010 0.000 0.771 249 P CB 0.405 32.106 31.700 0.001 0.000 0.858 250 I N 2.716 123.275 120.570 -0.018 0.000 2.614 250 I HA -0.243 3.926 4.170 -0.001 0.000 0.258 250 I C 2.166 178.263 176.117 -0.033 0.000 1.189 250 I CA 1.346 62.598 61.300 -0.080 0.000 1.462 250 I CB -0.506 37.494 38.000 -0.000 0.000 1.092 250 I HN 0.422 nan 8.210 nan 0.000 0.442 251 Q N -0.030 119.780 119.800 0.017 0.000 2.124 251 Q HA -0.293 4.046 4.340 -0.001 0.000 0.202 251 Q C 2.042 178.019 176.000 -0.038 0.000 0.977 251 Q CA 1.967 57.777 55.803 0.011 0.000 0.850 251 Q CB -0.769 27.959 28.738 -0.017 0.000 0.901 251 Q HN 0.694 nan 8.270 nan 0.000 0.429 252 E N 0.885 121.053 120.200 -0.053 0.000 2.047 252 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 252 E C 2.064 178.613 176.600 -0.084 0.000 0.987 252 E CA 1.351 57.716 56.400 -0.060 0.000 0.799 252 E CB 0.099 29.772 29.700 -0.046 0.000 0.752 252 E HN 0.276 nan 8.360 nan 0.000 0.449 253 V N 1.309 121.137 119.914 -0.144 0.000 2.287 253 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 253 V C 2.456 178.457 176.094 -0.155 0.000 1.053 253 V CA 1.661 63.830 62.300 -0.219 0.000 1.027 253 V CB -0.459 31.040 31.823 -0.540 0.000 0.646 253 V HN 0.350 nan 8.190 nan 0.000 0.447 254 L N -0.622 120.524 121.223 -0.127 0.000 2.109 254 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 254 L C 2.615 179.451 176.870 -0.056 0.000 1.086 254 L CA 1.633 56.423 54.840 -0.084 0.000 0.760 254 L CB -0.844 41.191 42.059 -0.040 0.000 0.910 254 L HN 0.334 nan 8.230 nan 0.000 0.437 255 T N -1.012 113.509 114.554 -0.056 0.000 2.746 255 T HA -0.206 4.143 4.350 -0.001 0.000 0.267 255 T C 1.840 176.512 174.700 -0.047 0.000 1.039 255 T CA 1.230 63.297 62.100 -0.055 0.000 1.142 255 T CB -0.105 68.726 68.868 -0.062 0.000 0.866 255 T HN 0.290 nan 8.240 nan 0.000 0.444 256 E N 0.967 121.139 120.200 -0.047 0.000 2.072 256 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 256 E C 2.200 178.784 176.600 -0.026 0.000 0.985 256 E CA 1.018 57.399 56.400 -0.033 0.000 0.801 256 E CB -0.226 29.458 29.700 -0.028 0.000 0.750 256 E HN 0.503 nan 8.360 nan 0.000 0.452 257 M N 0.403 119.982 119.600 -0.035 0.000 2.202 257 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 257 M C 2.064 178.354 176.300 -0.017 0.000 1.063 257 M CA 1.819 57.104 55.300 -0.025 0.000 1.097 257 M CB -0.083 32.492 32.600 -0.041 0.000 1.382 257 M HN 0.048 nan 8.290 nan 0.000 0.413 258 S N -1.351 114.337 115.700 -0.020 0.000 2.572 258 S HA 0.186 4.656 4.470 -0.001 0.000 0.228 258 S C 0.166 174.762 174.600 -0.007 0.000 0.963 258 S CA -0.368 57.826 58.200 -0.009 0.000 0.939 258 S CB -0.628 62.565 63.200 -0.011 0.000 0.804 258 S HN 0.593 nan 8.310 nan 0.000 0.480 259 N N 1.063 119.756 118.700 -0.012 0.000 2.740 259 N HA -0.132 4.607 4.740 -0.001 0.000 0.248 259 N C 0.554 176.053 175.510 -0.017 0.000 1.062 259 N CA 0.470 53.514 53.050 -0.009 0.000 0.704 259 N CB -1.472 37.016 38.487 0.003 0.000 0.968 259 N HN 0.892 nan 8.380 nan 0.000 0.547 260 G N -2.021 106.757 108.800 -0.036 0.000 2.164 260 G HA2 0.398 4.357 3.960 -0.001 0.000 0.154 260 G HA3 0.398 4.357 3.960 -0.001 0.000 0.154 260 G C 0.322 175.164 174.900 -0.097 0.000 1.014 260 G CA -0.003 45.061 45.100 -0.061 0.000 0.683 260 G HN 1.358 nan 8.290 nan 0.000 0.500 261 G N -1.929 106.822 108.800 -0.082 0.000 2.465 261 G HA2 0.510 4.469 3.960 -0.001 0.000 0.681 261 G HA3 0.510 4.469 3.960 -0.001 0.000 0.681 261 G C -0.044 174.807 174.900 -0.081 0.000 1.340 261 G CA 0.152 45.188 45.100 -0.107 0.000 0.884 261 G HN 1.898 nan 8.290 nan 0.000 0.650 262 V N -0.954 118.921 119.914 -0.066 0.000 3.036 262 V HA 0.633 4.753 4.120 -0.001 0.000 0.308 262 V C 1.082 177.130 176.094 -0.076 0.000 1.070 262 V CA 0.558 62.843 62.300 -0.024 0.000 1.056 262 V CB 1.627 33.468 31.823 0.029 0.000 1.084 262 V HN 0.718 nan 8.190 nan 0.000 0.471 263 D N 0.776 121.144 120.400 -0.053 0.000 2.149 263 D HA 0.077 4.716 4.640 -0.001 0.000 0.201 263 D C -0.116 175.759 176.300 -0.709 0.000 0.972 263 D CA 1.923 55.740 54.000 -0.304 0.000 0.835 263 D CB 0.102 40.760 40.800 -0.237 0.000 0.966 263 D HN 0.563 nan 8.370 nan 0.000 0.476 264 F N -0.048 119.906 119.950 0.007 0.000 2.574 264 F HA 0.235 4.761 4.527 -0.001 0.000 0.313 264 F C 0.021 175.731 175.800 -0.151 0.000 1.130 264 F CA -0.994 56.935 58.000 -0.118 0.000 0.936 264 F CB 2.062 41.031 39.000 -0.051 0.000 1.219 264 F HN -0.314 nan 8.300 nan 0.000 0.445 265 S N 1.531 117.127 115.700 -0.174 0.000 2.599 265 S HA 0.894 5.363 4.470 -0.001 0.000 0.294 265 S C -1.399 172.974 174.600 -0.379 0.000 1.094 265 S CA -0.718 57.454 58.200 -0.048 0.000 0.931 265 S CB 1.976 65.239 63.200 0.104 0.000 1.093 265 S HN 0.332 nan 8.310 nan 0.000 0.488 266 F N 0.336 120.443 119.950 0.262 0.000 2.557 266 F HA 0.466 4.993 4.527 -0.001 0.000 0.316 266 F C 0.063 176.008 175.800 0.242 0.000 1.141 266 F CA -0.605 57.517 58.000 0.202 0.000 0.922 266 F CB 1.969 41.058 39.000 0.149 0.000 1.194 266 F HN 0.607 nan 8.300 nan 0.000 0.443 267 E N 3.092 123.462 120.200 0.284 0.000 2.115 267 E HA 0.428 4.777 4.350 -0.001 0.000 0.282 267 E C -0.842 175.891 176.600 0.221 0.000 0.987 267 E CA -0.140 56.379 56.400 0.198 0.000 0.797 267 E CB 1.582 31.323 29.700 0.068 0.000 1.086 267 E HN 0.517 nan 8.360 nan 0.000 0.397 268 V N 6.468 126.528 119.914 0.243 0.000 2.727 268 V HA 0.240 4.359 4.120 -0.001 0.000 0.336 268 V C 0.731 176.929 176.094 0.174 0.000 1.228 268 V CA -0.090 62.324 62.300 0.189 0.000 1.270 268 V CB -0.413 31.511 31.823 0.168 0.000 1.486 268 V HN 0.611 nan 8.190 nan 0.000 0.638 269 I N 0.446 121.117 120.570 0.169 0.000 3.669 269 I HA 0.607 4.776 4.170 -0.001 0.000 0.255 269 I C 1.505 177.718 176.117 0.161 0.000 1.144 269 I CA 0.684 62.082 61.300 0.162 0.000 1.447 269 I CB 0.641 38.740 38.000 0.165 0.000 1.622 269 I HN 0.441 nan 8.210 nan 0.000 0.435 270 G N 2.528 111.401 108.800 0.121 0.000 2.337 270 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.134 270 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.134 270 G C -0.342 174.585 174.900 0.045 0.000 1.052 270 G CA -0.701 44.449 45.100 0.084 0.000 0.737 270 G HN 0.219 nan 8.290 nan 0.000 0.485 271 R N -0.473 120.055 120.500 0.047 0.000 2.686 271 R HA 0.610 4.950 4.340 -0.001 0.000 0.286 271 R C 1.497 177.809 176.300 0.020 0.000 0.969 271 R CA -1.024 55.095 56.100 0.031 0.000 0.898 271 R CB 1.470 31.798 30.300 0.046 0.000 1.183 271 R HN 0.084 nan 8.270 nan 0.000 0.456 272 L N 1.727 122.958 121.223 0.013 0.000 2.042 272 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 272 L C 2.088 178.972 176.870 0.023 0.000 1.076 272 L CA 1.666 56.518 54.840 0.020 0.000 0.749 272 L CB -0.455 41.613 42.059 0.015 0.000 0.893 272 L HN 0.802 nan 8.230 nan 0.000 0.432 273 D N -0.375 120.032 120.400 0.012 0.000 2.117 273 D HA -0.193 4.446 4.640 -0.001 0.000 0.198 273 D C 1.829 178.108 176.300 -0.035 0.000 0.982 273 D CA 2.037 56.037 54.000 -0.001 0.000 0.828 273 D CB -0.488 40.318 40.800 0.010 0.000 0.967 273 D HN 0.403 nan 8.370 nan 0.000 0.464 274 T N -1.424 113.107 114.554 -0.039 0.000 2.995 274 T HA -0.007 4.343 4.350 -0.001 0.000 0.269 274 T C 2.291 176.858 174.700 -0.221 0.000 1.091 274 T CA 0.560 62.574 62.100 -0.144 0.000 1.128 274 T CB -0.348 68.488 68.868 -0.053 0.000 0.891 274 T HN 0.075 nan 8.240 nan 0.000 0.492 275 M N 0.892 120.456 119.600 -0.059 0.000 2.117 275 M HA -0.028 4.451 4.480 -0.001 0.000 0.262 275 M C 2.430 178.755 176.300 0.041 0.000 1.065 275 M CA 1.292 56.623 55.300 0.051 0.000 1.114 275 M CB -0.502 32.196 32.600 0.165 0.000 1.361 275 M HN 0.139 nan 8.290 nan 0.000 0.408 276 V N -0.436 119.476 119.914 -0.003 0.000 2.453 276 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 276 V C 2.293 178.260 176.094 -0.213 0.000 1.048 276 V CA 2.036 64.269 62.300 -0.111 0.000 1.049 276 V CB -1.015 30.774 31.823 -0.058 0.000 0.672 276 V HN 0.484 nan 8.190 nan 0.000 0.457 277 T N 0.609 115.038 114.554 -0.207 0.000 2.684 277 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 277 T C 2.070 176.559 174.700 -0.352 0.000 1.036 277 T CA 1.791 63.751 62.100 -0.233 0.000 1.148 277 T CB -0.401 68.348 68.868 -0.197 0.000 0.863 277 T HN 0.572 nan 8.240 nan 0.000 0.436 278 A N 1.008 123.471 122.820 -0.595 0.000 1.933 278 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 278 A C 2.228 179.635 177.584 -0.295 0.000 1.175 278 A CA 1.248 52.938 52.037 -0.578 0.000 0.628 278 A CB -0.745 17.876 19.000 -0.632 0.000 0.814 278 A HN 0.424 nan 8.150 nan 0.000 0.444 279 L N 0.049 121.049 121.223 -0.371 0.000 2.017 279 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 279 L C 2.473 179.108 176.870 -0.391 0.000 1.073 279 L CA 2.668 57.186 54.840 -0.537 0.000 0.745 279 L CB -0.663 40.763 42.059 -1.056 0.000 0.894 279 L HN 0.275 nan 8.230 nan 0.000 0.432 280 S N -0.960 114.548 115.700 -0.320 0.000 2.399 280 S HA -0.219 4.250 4.470 -0.001 0.000 0.231 280 S C 2.092 176.592 174.600 -0.166 0.000 1.022 280 S CA 1.311 59.373 58.200 -0.231 0.000 0.983 280 S CB -0.997 62.094 63.200 -0.181 0.000 0.803 280 S HN 0.831 nan 8.310 nan 0.000 0.480 281 C N 1.801 121.031 119.300 -0.118 0.000 2.500 281 C HA 0.293 4.752 4.460 -0.001 0.000 0.273 281 C C 1.610 176.554 174.990 -0.077 0.000 1.428 281 C CA -1.236 57.753 59.018 -0.048 0.000 1.766 281 C CB -2.383 25.407 27.740 0.085 0.000 1.817 281 C HN 0.680 nan 8.230 nan 0.000 0.543 282 C N 1.149 120.368 119.300 -0.134 0.000 2.534 282 C HA 0.411 4.870 4.460 -0.001 0.000 0.385 282 C C 0.595 175.441 174.990 -0.239 0.000 1.264 282 C CA -0.561 58.352 59.018 -0.174 0.000 2.342 282 C CB 0.075 27.696 27.740 -0.198 0.000 2.564 282 C HN 0.684 nan 8.230 nan 0.000 0.603 283 Q N 1.915 121.528 119.800 -0.312 0.000 2.330 283 Q HA 0.012 4.351 4.340 -0.001 0.000 0.279 283 Q C 1.411 177.137 176.000 -0.457 0.000 1.024 283 Q CA 0.920 56.455 55.803 -0.446 0.000 0.900 283 Q CB 0.773 29.040 28.738 -0.784 0.000 1.221 283 Q HN 1.021 nan 8.270 nan 0.000 0.396 284 E N 2.916 122.902 120.200 -0.357 0.000 2.268 284 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 284 E C 0.897 177.346 176.600 -0.252 0.000 0.995 284 E CA 1.174 57.414 56.400 -0.266 0.000 0.836 284 E CB 0.049 29.632 29.700 -0.195 0.000 0.763 284 E HN 0.565 nan 8.360 nan 0.000 0.491 285 A N 0.495 123.116 122.820 -0.332 0.000 2.014 285 A HA 0.074 4.393 4.320 -0.001 0.000 0.210 285 A C 1.162 178.688 177.584 -0.097 0.000 1.188 285 A CA 0.594 52.520 52.037 -0.185 0.000 0.731 285 A CB -0.147 18.790 19.000 -0.105 0.000 0.858 285 A HN 0.530 nan 8.150 nan 0.000 0.464 286 Y N -3.180 117.053 120.300 -0.111 0.000 2.729 286 Y HA 0.514 5.064 4.550 -0.001 0.000 0.266 286 Y C 0.685 176.466 175.900 -0.198 0.000 1.064 286 Y CA -1.141 56.881 58.100 -0.129 0.000 1.251 286 Y CB -0.808 37.583 38.460 -0.115 0.000 1.379 286 Y HN 0.095 nan 8.280 nan 0.000 0.569 287 G N 1.371 110.016 108.800 -0.258 0.000 2.594 287 G HA2 0.455 4.414 3.960 -0.001 0.000 0.243 287 G HA3 0.455 4.414 3.960 -0.001 0.000 0.243 287 G C -1.004 173.767 174.900 -0.215 0.000 1.229 287 G CA -0.108 44.834 45.100 -0.265 0.000 0.843 287 G HN 0.114 nan 8.290 nan 0.000 0.578 288 V N 0.273 120.027 119.914 -0.267 0.000 2.588 288 V HA 0.610 4.730 4.120 -0.001 0.000 0.304 288 V C -0.044 175.970 176.094 -0.133 0.000 1.042 288 V CA -0.726 61.496 62.300 -0.131 0.000 0.877 288 V CB 1.884 33.702 31.823 -0.009 0.000 0.996 288 V HN 0.802 nan 8.190 nan 0.000 0.425 289 S N 3.313 118.970 115.700 -0.073 0.000 2.502 289 S HA 0.776 5.246 4.470 -0.001 0.000 0.304 289 S C -1.026 173.619 174.600 0.075 0.000 1.097 289 S CA -0.434 57.724 58.200 -0.069 0.000 1.045 289 S CB 1.585 64.723 63.200 -0.103 0.000 1.019 289 S HN 0.484 nan 8.310 nan 0.000 0.481 290 V N 6.418 126.286 119.914 -0.077 0.000 2.409 290 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 290 V C -0.191 175.963 176.094 0.100 0.000 1.020 290 V CA -0.672 61.640 62.300 0.019 0.000 0.848 290 V CB 1.384 33.212 31.823 0.009 0.000 0.990 290 V HN 0.822 nan 8.190 nan 0.000 0.430 291 I N 4.903 125.509 120.570 0.059 0.000 2.352 291 I HA 0.226 4.395 4.170 -0.001 0.000 0.290 291 I C 0.739 176.883 176.117 0.045 0.000 1.036 291 I CA 0.100 61.425 61.300 0.041 0.000 1.336 291 I CB 1.435 39.383 38.000 -0.088 0.000 1.407 291 I HN 0.409 nan 8.210 nan 0.000 0.497 292 V N 4.983 124.954 119.914 0.096 0.000 3.219 292 V HA 0.168 4.287 4.120 -0.001 0.000 0.240 292 V C 1.295 177.441 176.094 0.086 0.000 1.222 292 V CA 0.266 62.623 62.300 0.095 0.000 1.181 292 V CB 0.105 32.008 31.823 0.134 0.000 0.941 292 V HN 0.861 nan 8.190 nan 0.000 0.471 293 G N 0.793 109.652 108.800 0.099 0.000 2.491 293 G HA2 0.344 4.303 3.960 -0.001 0.000 0.238 293 G HA3 0.344 4.303 3.960 -0.001 0.000 0.238 293 G C -0.484 174.460 174.900 0.073 0.000 1.277 293 G CA 0.073 45.239 45.100 0.110 0.000 0.851 293 G HN 0.119 nan 8.290 nan 0.000 0.573 294 V N 5.418 125.396 119.914 0.108 0.000 2.364 294 V HA 0.288 4.407 4.120 -0.001 0.000 0.272 294 V C -1.459 174.592 176.094 -0.073 0.000 1.036 294 V CA -1.119 61.200 62.300 0.031 0.000 0.880 294 V CB 1.298 33.184 31.823 0.105 0.000 0.991 294 V HN 0.697 nan 8.190 nan 0.000 0.460 295 P HA 0.428 nan 4.420 nan 0.000 0.280 295 P C -2.867 174.352 177.300 -0.135 0.000 1.272 295 P CA -2.412 60.631 63.100 -0.095 0.000 0.819 295 P CB 0.245 31.912 31.700 -0.055 0.000 1.122 296 P HA 0.045 nan 4.420 nan 0.000 0.264 296 P C -0.280 176.978 177.300 -0.069 0.000 1.193 296 P CA 0.446 63.487 63.100 -0.099 0.000 0.763 296 P CB -0.207 31.455 31.700 -0.062 0.000 0.810 297 D N 2.316 122.679 120.400 -0.062 0.000 2.583 297 D HA -0.042 4.597 4.640 -0.001 0.000 0.232 297 D C 0.131 176.414 176.300 -0.029 0.000 1.128 297 D CA 1.223 55.200 54.000 -0.039 0.000 0.859 297 D CB -0.021 40.763 40.800 -0.027 0.000 1.169 297 D HN 0.313 nan 8.370 nan 0.000 0.481 298 S N 0.493 116.178 115.700 -0.025 0.000 3.261 298 S HA -0.204 4.265 4.470 -0.001 0.000 0.287 298 S C -0.325 174.263 174.600 -0.020 0.000 1.281 298 S CA 0.554 58.742 58.200 -0.020 0.000 1.053 298 S CB -0.944 62.248 63.200 -0.014 0.000 1.251 298 S HN 0.653 nan 8.310 nan 0.000 0.659 299 Q N 1.370 121.155 119.800 -0.025 0.000 2.241 299 Q HA 0.466 4.805 4.340 -0.001 0.000 0.254 299 Q C 0.122 176.110 176.000 -0.021 0.000 0.917 299 Q CA -0.081 55.710 55.803 -0.020 0.000 0.919 299 Q CB 0.713 29.439 28.738 -0.020 0.000 1.237 299 Q HN 0.527 nan 8.270 nan 0.000 0.434 300 N N 1.514 120.205 118.700 -0.014 0.000 2.487 300 N HA 0.409 5.149 4.740 -0.001 0.000 0.292 300 N C -0.408 175.103 175.510 0.001 0.000 1.108 300 N CA -0.608 52.435 53.050 -0.011 0.000 0.956 300 N CB 1.069 39.553 38.487 -0.006 0.000 1.176 300 N HN 0.283 nan 8.380 nan 0.000 0.484 301 L N -0.567 120.663 121.223 0.011 0.000 2.416 301 L HA 0.636 4.975 4.340 -0.001 0.000 0.262 301 L C 0.247 177.145 176.870 0.047 0.000 1.093 301 L CA -0.365 54.498 54.840 0.038 0.000 0.801 301 L CB 1.099 43.203 42.059 0.076 0.000 1.191 301 L HN 0.291 nan 8.230 nan 0.000 0.459 302 S N 1.692 117.421 115.700 0.047 0.000 2.473 302 S HA 0.902 5.371 4.470 -0.001 0.000 0.307 302 S C -0.609 174.017 174.600 0.042 0.000 1.094 302 S CA -0.630 57.593 58.200 0.038 0.000 1.070 302 S CB 0.630 63.840 63.200 0.018 0.000 1.019 302 S HN 0.881 nan 8.310 nan 0.000 0.480 303 M N 3.141 122.766 119.600 0.042 0.000 2.578 303 M HA 0.574 5.053 4.480 -0.001 0.000 0.276 303 M C -1.290 175.008 176.300 -0.004 0.000 1.245 303 M CA -0.755 54.552 55.300 0.012 0.000 0.871 303 M CB 1.134 33.751 32.600 0.027 0.000 1.722 303 M HN 0.384 nan 8.290 nan 0.000 0.473 304 N N 2.473 121.149 118.700 -0.041 0.000 2.414 304 N HA 0.414 5.154 4.740 -0.001 0.000 0.256 304 N C -2.001 173.480 175.510 -0.048 0.000 1.029 304 N CA -1.733 51.293 53.050 -0.040 0.000 0.948 304 N CB 1.337 39.793 38.487 -0.053 0.000 1.102 304 N HN 0.591 nan 8.380 nan 0.000 0.496 305 P HA -0.125 nan 4.420 nan 0.000 0.228 305 P C 1.310 178.586 177.300 -0.041 0.000 1.151 305 P CA 0.496 63.585 63.100 -0.019 0.000 0.770 305 P CB 0.268 31.970 31.700 0.004 0.000 0.786 306 M N -0.140 119.430 119.600 -0.049 0.000 2.267 306 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 306 M C 1.839 178.087 176.300 -0.086 0.000 1.063 306 M CA 1.499 56.764 55.300 -0.058 0.000 1.090 306 M CB -1.297 31.270 32.600 -0.055 0.000 1.392 306 M HN -0.177 nan 8.290 nan 0.000 0.422 307 L N -1.206 119.947 121.223 -0.115 0.000 2.131 307 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 307 L C 2.075 178.848 176.870 -0.162 0.000 1.092 307 L CA 1.007 55.747 54.840 -0.168 0.000 0.759 307 L CB -0.626 41.286 42.059 -0.245 0.000 0.903 307 L HN 0.372 nan 8.230 nan 0.000 0.435 308 L N -1.352 119.801 121.223 -0.116 0.000 2.253 308 L HA -0.077 4.262 4.340 -0.001 0.000 0.205 308 L C 2.361 179.199 176.870 -0.052 0.000 1.078 308 L CA 0.386 55.181 54.840 -0.075 0.000 0.805 308 L CB -0.237 41.814 42.059 -0.014 0.000 0.963 308 L HN 0.162 nan 8.230 nan 0.000 0.459 309 L N 0.153 121.349 121.223 -0.045 0.000 2.127 309 L HA -0.224 4.116 4.340 -0.001 0.000 0.211 309 L C 2.763 179.608 176.870 -0.042 0.000 1.089 309 L CA 1.612 56.431 54.840 -0.034 0.000 0.757 309 L CB -0.486 41.555 42.059 -0.030 0.000 0.899 309 L HN 0.389 nan 8.230 nan 0.000 0.434 310 S N -1.184 114.479 115.700 -0.062 0.000 2.474 310 S HA 0.017 4.486 4.470 -0.001 0.000 0.235 310 S C 1.516 176.077 174.600 -0.065 0.000 0.997 310 S CA 0.775 58.934 58.200 -0.068 0.000 0.949 310 S CB 0.229 63.374 63.200 -0.092 0.000 0.766 310 S HN 0.563 nan 8.310 nan 0.000 0.517 311 G N 0.414 109.176 108.800 -0.064 0.000 2.370 311 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.174 311 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.174 311 G C 0.083 174.945 174.900 -0.062 0.000 1.002 311 G CA -0.660 44.411 45.100 -0.048 0.000 0.730 311 G HN 0.424 nan 8.290 nan 0.000 0.497 312 R N 0.733 121.172 120.500 -0.101 0.000 2.734 312 R HA 0.465 4.804 4.340 -0.001 0.000 0.266 312 R C -0.346 175.920 176.300 -0.056 0.000 1.044 312 R CA 0.824 56.852 56.100 -0.119 0.000 1.128 312 R CB 0.331 30.517 30.300 -0.189 0.000 1.010 312 R HN 0.137 nan 8.270 nan 0.000 0.461 313 T N 1.713 116.245 114.554 -0.036 0.000 2.807 313 T HA 0.254 4.603 4.350 -0.001 0.000 0.279 313 T C -1.328 173.436 174.700 0.106 0.000 0.993 313 T CA -0.478 61.644 62.100 0.037 0.000 0.970 313 T CB 0.910 69.800 68.868 0.036 0.000 0.950 313 T HN 0.395 nan 8.240 nan 0.000 0.441 314 W N 5.475 126.740 121.300 -0.059 0.000 2.600 314 W HA 0.607 5.266 4.660 -0.002 0.000 0.325 314 W C -0.698 175.788 176.519 -0.054 0.000 1.034 314 W CA -1.588 55.717 57.345 -0.067 0.000 1.226 314 W CB 1.011 30.431 29.460 -0.066 0.000 1.379 314 W HN 0.680 nan 8.180 nan 0.000 0.466 315 K N 3.737 124.212 120.400 0.126 0.000 2.522 315 K HA 0.930 5.249 4.320 -0.001 0.000 0.275 315 K C -0.630 175.897 176.600 -0.122 0.000 1.006 315 K CA -0.972 55.288 56.287 -0.045 0.000 0.890 315 K CB 1.860 34.361 32.500 0.002 0.000 1.475 315 K HN 0.529 nan 8.250 nan 0.000 0.441 316 G N -0.504 108.208 108.800 -0.147 0.000 2.818 316 G HA2 0.823 4.782 3.960 -0.001 0.000 0.286 316 G HA3 0.823 4.782 3.960 -0.001 0.000 0.286 316 G C -1.652 173.190 174.900 -0.097 0.000 1.364 316 G CA -0.690 44.333 45.100 -0.128 0.000 0.938 316 G HN 0.812 nan 8.290 nan 0.000 0.490 317 A N -0.732 122.041 122.820 -0.078 0.000 2.608 317 A HA 0.676 4.996 4.320 -0.001 0.000 0.292 317 A C -1.587 175.971 177.584 -0.044 0.000 1.066 317 A CA -0.517 51.477 52.037 -0.072 0.000 0.676 317 A CB 1.258 20.229 19.000 -0.048 0.000 1.277 317 A HN 1.233 nan 8.150 nan 0.000 0.413 318 I N 0.925 121.473 120.570 -0.036 0.000 2.392 318 I HA 0.591 4.760 4.170 -0.001 0.000 0.295 318 I C 0.109 176.382 176.117 0.260 0.000 0.985 318 I CA -0.475 60.882 61.300 0.094 0.000 1.221 318 I CB 0.846 38.841 38.000 -0.008 0.000 1.366 318 I HN 1.069 nan 8.210 nan 0.000 0.467 319 F N 7.195 127.256 119.950 0.185 0.000 3.091 319 F HA -0.231 4.295 4.527 -0.001 0.000 0.288 319 F C 1.051 176.936 175.800 0.141 0.000 0.907 319 F CA 0.960 59.075 58.000 0.191 0.000 1.028 319 F CB -1.330 37.657 39.000 -0.021 0.000 1.022 319 F HN 0.894 nan 8.300 nan 0.000 0.665 320 G N -0.058 108.728 108.800 -0.024 0.000 2.187 320 G HA2 0.087 4.046 3.960 -0.001 0.000 0.261 320 G HA3 0.087 4.046 3.960 -0.001 0.000 0.261 320 G C 2.246 176.893 174.900 -0.422 0.000 1.000 320 G CA 1.164 46.119 45.100 -0.242 0.000 0.718 320 G HN 2.347 nan 8.290 nan 0.000 0.519 321 G N -2.052 106.633 108.800 -0.191 0.000 2.184 321 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.264 321 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.264 321 G C 0.362 175.181 174.900 -0.135 0.000 0.975 321 G CA 0.508 45.507 45.100 -0.169 0.000 0.642 321 G HN 1.205 nan 8.290 nan 0.000 0.536 322 F N 1.783 121.716 119.950 -0.028 0.000 2.467 322 F HA 0.399 4.926 4.527 -0.001 0.000 0.362 322 F C 1.326 177.212 175.800 0.143 0.000 1.090 322 F CA -0.244 57.759 58.000 0.005 0.000 1.202 322 F CB 0.760 39.673 39.000 -0.145 0.000 1.113 322 F HN -0.073 nan 8.300 nan 0.000 0.541 323 K N 2.416 123.002 120.400 0.309 0.000 2.395 323 K HA 0.004 4.324 4.320 -0.001 0.000 0.283 323 K C 1.209 177.955 176.600 0.242 0.000 1.068 323 K CA 0.236 56.656 56.287 0.223 0.000 1.039 323 K CB 0.430 33.023 32.500 0.155 0.000 0.924 323 K HN 0.800 nan 8.250 nan 0.000 0.468 324 S N 3.345 119.168 115.700 0.206 0.000 2.355 324 S HA -0.210 4.259 4.470 -0.001 0.000 0.222 324 S C 1.895 176.565 174.600 0.115 0.000 1.031 324 S CA 0.903 59.229 58.200 0.211 0.000 0.993 324 S CB -0.049 63.098 63.200 -0.087 0.000 0.859 324 S HN 0.633 nan 8.310 nan 0.000 0.453 325 K N 1.025 121.456 120.400 0.051 0.000 2.155 325 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 325 K C 1.387 178.014 176.600 0.046 0.000 1.052 325 K CA 1.371 57.676 56.287 0.031 0.000 0.948 325 K CB -0.147 32.358 32.500 0.008 0.000 0.728 325 K HN 0.268 nan 8.250 nan 0.000 0.448 326 D N -0.265 120.173 120.400 0.064 0.000 2.144 326 D HA -0.074 4.565 4.640 -0.001 0.000 0.200 326 D C 1.727 178.063 176.300 0.060 0.000 0.978 326 D CA 1.124 55.162 54.000 0.063 0.000 0.833 326 D CB 0.069 40.916 40.800 0.078 0.000 0.961 326 D HN 0.101 nan 8.370 nan 0.000 0.470 327 S N -0.312 115.431 115.700 0.071 0.000 2.421 327 S HA -0.004 4.465 4.470 -0.001 0.000 0.224 327 S C 2.297 176.855 174.600 -0.070 0.000 1.035 327 S CA -0.021 58.171 58.200 -0.013 0.000 0.953 327 S CB 0.150 63.311 63.200 -0.066 0.000 0.810 327 S HN 0.029 nan 8.310 nan 0.000 0.497 328 V N 3.207 123.131 119.914 0.018 0.000 2.287 328 V HA -0.124 3.995 4.120 -0.001 0.000 0.248 328 V C -0.831 175.278 176.094 0.025 0.000 1.053 328 V CA 1.903 64.227 62.300 0.039 0.000 1.027 328 V CB -1.587 30.302 31.823 0.110 0.000 0.646 328 V HN 0.324 nan 8.190 nan 0.000 0.447 329 P HA -0.142 nan 4.420 nan 0.000 0.216 329 P C 1.601 178.918 177.300 0.027 0.000 1.150 329 P CA 1.415 64.532 63.100 0.027 0.000 0.837 329 P CB -0.055 31.660 31.700 0.024 0.000 0.786 330 K N -0.664 119.748 120.400 0.020 0.000 2.097 330 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 330 K C 2.072 178.701 176.600 0.048 0.000 1.050 330 K CA 1.085 57.389 56.287 0.029 0.000 0.938 330 K CB -0.693 31.825 32.500 0.030 0.000 0.718 330 K HN 0.177 nan 8.250 nan 0.000 0.442 331 L N 0.663 121.901 121.223 0.026 0.000 2.093 331 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 331 L C 2.347 179.340 176.870 0.204 0.000 1.085 331 L CA 0.784 55.700 54.840 0.127 0.000 0.755 331 L CB -0.441 41.614 42.059 -0.007 0.000 0.904 331 L HN -0.044 nan 8.230 nan 0.000 0.435 332 V N 0.067 120.049 119.914 0.113 0.000 2.295 332 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 332 V C 2.780 178.916 176.094 0.071 0.000 1.049 332 V CA 1.823 64.187 62.300 0.106 0.000 1.024 332 V CB -0.941 30.924 31.823 0.069 0.000 0.648 332 V HN 0.490 nan 8.190 nan 0.000 0.447 333 A N -0.052 122.789 122.820 0.035 0.000 1.908 333 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 333 A C 1.992 179.543 177.584 -0.054 0.000 1.181 333 A CA 2.211 54.244 52.037 -0.006 0.000 0.627 333 A CB -0.669 18.333 19.000 0.005 0.000 0.818 333 A HN 0.550 nan 8.150 nan 0.000 0.445 334 D N -1.276 119.107 120.400 -0.029 0.000 2.144 334 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 334 D C 1.588 177.631 176.300 -0.427 0.000 0.984 334 D CA 1.152 55.089 54.000 -0.105 0.000 0.834 334 D CB -0.448 40.413 40.800 0.102 0.000 0.955 334 D HN 0.465 nan 8.370 nan 0.000 0.465 335 F N 1.363 120.858 119.950 -0.758 0.000 2.095 335 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 335 F C 2.095 177.596 175.800 -0.498 0.000 1.104 335 F CA 1.207 58.611 58.000 -0.994 0.000 1.232 335 F CB -0.207 38.365 39.000 -0.713 0.000 0.987 335 F HN -0.178 nan 8.300 nan 0.000 0.475 336 M N 0.325 119.666 119.600 -0.432 0.000 2.279 336 M HA -0.065 4.414 4.480 -0.001 0.000 0.264 336 M C 2.159 178.236 176.300 -0.370 0.000 1.062 336 M CA 1.404 56.460 55.300 -0.407 0.000 1.099 336 M CB -2.038 30.458 32.600 -0.173 0.000 1.394 336 M HN 0.322 nan 8.290 nan 0.000 0.426 337 A N -0.251 122.379 122.820 -0.316 0.000 2.278 337 A HA 0.071 4.390 4.320 -0.001 0.000 0.212 337 A C 0.879 178.301 177.584 -0.270 0.000 1.213 337 A CA 0.054 51.949 52.037 -0.236 0.000 0.840 337 A CB -0.454 18.455 19.000 -0.152 0.000 0.866 337 A HN 0.555 nan 8.150 nan 0.000 0.489 338 K N -1.100 119.051 120.400 -0.415 0.000 3.129 338 K HA -0.208 4.111 4.320 -0.001 0.000 0.273 338 K C 0.581 177.026 176.600 -0.258 0.000 1.123 338 K CA 1.194 57.258 56.287 -0.372 0.000 0.800 338 K CB -1.333 31.015 32.500 -0.253 0.000 1.238 338 K HN 0.614 nan 8.250 nan 0.000 0.492 339 K N -0.110 120.104 120.400 -0.311 0.000 2.305 339 K HA 0.004 4.323 4.320 -0.001 0.000 0.199 339 K C 0.552 177.178 176.600 0.044 0.000 1.047 339 K CA 1.118 57.341 56.287 -0.106 0.000 0.976 339 K CB 0.059 32.544 32.500 -0.026 0.000 0.765 339 K HN 0.346 nan 8.250 nan 0.000 0.474 340 F N -2.012 117.918 119.950 -0.032 0.000 2.711 340 F HA 0.664 5.190 4.527 -0.001 0.000 0.313 340 F C -1.595 174.206 175.800 0.002 0.000 1.141 340 F CA -1.909 56.075 58.000 -0.027 0.000 0.941 340 F CB 0.837 39.749 39.000 -0.147 0.000 1.349 340 F HN -0.307 nan 8.300 nan 0.000 0.464 341 A N 1.360 124.363 122.820 0.306 0.000 2.337 341 A HA 0.790 5.109 4.320 -0.001 0.000 0.329 341 A C -0.497 177.211 177.584 0.207 0.000 1.146 341 A CA -0.707 51.473 52.037 0.238 0.000 0.800 341 A CB 1.205 20.296 19.000 0.151 0.000 1.220 341 A HN 0.975 nan 8.150 nan 0.000 0.472 342 L N 0.376 121.696 121.223 0.161 0.000 2.537 342 L HA 0.099 4.438 4.340 -0.001 0.000 0.224 342 L C 1.121 178.006 176.870 0.025 0.000 1.065 342 L CA 0.137 54.961 54.840 -0.027 0.000 0.860 342 L CB -0.083 41.772 42.059 -0.341 0.000 1.086 342 L HN 0.657 nan 8.230 nan 0.000 0.482 343 D N 1.043 121.486 120.400 0.071 0.000 2.158 343 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 343 D C -0.674 175.653 176.300 0.045 0.000 0.995 343 D CA 1.434 55.465 54.000 0.052 0.000 0.846 343 D CB -1.170 39.666 40.800 0.059 0.000 0.941 343 D HN 0.239 nan 8.370 nan 0.000 0.456 344 P HA -0.047 nan 4.420 nan 0.000 0.222 344 P C 1.355 178.691 177.300 0.060 0.000 1.147 344 P CA 0.720 63.857 63.100 0.061 0.000 0.790 344 P CB -0.001 31.748 31.700 0.081 0.000 0.780 345 L N -1.955 119.306 121.223 0.063 0.000 2.375 345 L HA 0.090 4.429 4.340 -0.001 0.000 0.215 345 L C 1.061 177.957 176.870 0.044 0.000 1.108 345 L CA 0.226 55.104 54.840 0.063 0.000 0.830 345 L CB -0.289 41.817 42.059 0.078 0.000 0.959 345 L HN -0.092 nan 8.230 nan 0.000 0.457 346 I N 0.634 121.221 120.570 0.028 0.000 2.297 346 I HA 0.037 4.207 4.170 -0.001 0.000 0.291 346 I C 1.206 177.321 176.117 -0.004 0.000 1.033 346 I CA -0.042 61.268 61.300 0.017 0.000 1.253 346 I CB 1.471 39.474 38.000 0.006 0.000 1.396 346 I HN 0.078 nan 8.210 nan 0.000 0.476 347 T N 0.536 115.094 114.554 0.007 0.000 2.990 347 T HA 0.222 4.571 4.350 -0.001 0.000 0.249 347 T C 0.354 174.818 174.700 -0.393 0.000 1.039 347 T CA 0.222 62.253 62.100 -0.116 0.000 1.036 347 T CB 0.036 68.900 68.868 -0.006 0.000 0.994 347 T HN 0.508 nan 8.240 nan 0.000 0.489 348 H N -0.511 118.546 119.070 -0.023 0.000 2.974 348 H HA 0.722 5.278 4.556 -0.001 0.000 0.366 348 H C -1.571 173.736 175.328 -0.035 0.000 1.155 348 H CA -0.750 55.279 56.048 -0.031 0.000 1.186 348 H CB 2.323 32.059 29.762 -0.042 0.000 1.799 348 H HN 0.035 nan 8.280 nan 0.000 0.541 349 V N 3.947 123.905 119.914 0.073 0.000 2.577 349 V HA 0.454 4.573 4.120 -0.001 0.000 0.303 349 V C -0.719 175.382 176.094 0.012 0.000 1.042 349 V CA -0.570 61.746 62.300 0.027 0.000 0.872 349 V CB 1.642 33.470 31.823 0.008 0.000 0.998 349 V HN 0.498 nan 8.190 nan 0.000 0.423 350 L N 5.992 127.203 121.223 -0.020 0.000 2.393 350 L HA 0.628 4.967 4.340 -0.001 0.000 0.260 350 L C -2.535 174.287 176.870 -0.081 0.000 1.002 350 L CA -1.994 52.817 54.840 -0.049 0.000 0.818 350 L CB 3.424 45.441 42.059 -0.070 0.000 1.369 350 L HN 0.395 nan 8.230 nan 0.000 0.412 351 P HA -0.029 nan 4.420 nan 0.000 0.271 351 P C 0.607 177.801 177.300 -0.176 0.000 1.218 351 P CA -0.183 62.848 63.100 -0.115 0.000 0.780 351 P CB 0.652 32.305 31.700 -0.079 0.000 0.901 352 F N 3.397 123.073 119.950 -0.457 0.000 2.111 352 F HA -0.256 4.270 4.527 -0.001 0.000 0.300 352 F C 1.618 177.221 175.800 -0.329 0.000 1.088 352 F CA 2.030 59.686 58.000 -0.573 0.000 1.243 352 F CB -0.818 37.566 39.000 -1.026 0.000 0.996 352 F HN 0.303 nan 8.300 nan 0.000 0.483 353 E N 0.078 119.998 120.200 -0.466 0.000 2.333 353 E HA -0.137 4.212 4.350 -0.001 0.000 0.198 353 E C 1.341 177.718 176.600 -0.371 0.000 1.007 353 E CA 0.975 57.081 56.400 -0.491 0.000 0.845 353 E CB -0.263 29.306 29.700 -0.218 0.000 0.766 353 E HN 0.431 nan 8.360 nan 0.000 0.507 354 K N 0.406 120.630 120.400 -0.293 0.000 2.520 354 K HA 0.165 4.484 4.320 -0.001 0.000 0.205 354 K C 1.393 177.863 176.600 -0.217 0.000 1.035 354 K CA -0.150 56.015 56.287 -0.204 0.000 1.188 354 K CB 0.075 32.495 32.500 -0.133 0.000 0.894 354 K HN 0.169 nan 8.250 nan 0.000 0.497 355 I N 1.287 121.651 120.570 -0.343 0.000 2.185 355 I HA -0.418 3.751 4.170 -0.001 0.000 0.246 355 I C 1.514 177.594 176.117 -0.061 0.000 1.088 355 I CA 1.623 62.735 61.300 -0.313 0.000 1.347 355 I CB 0.086 37.725 38.000 -0.602 0.000 1.041 355 I HN 0.323 nan 8.210 nan 0.000 0.415 356 N N 0.597 119.269 118.700 -0.048 0.000 2.188 356 N HA -0.251 4.488 4.740 -0.001 0.000 0.184 356 N C 1.746 177.297 175.510 0.070 0.000 1.018 356 N CA 1.519 54.616 53.050 0.079 0.000 0.858 356 N CB -0.379 38.127 38.487 0.032 0.000 0.989 356 N HN 0.567 nan 8.380 nan 0.000 0.426 357 E N 0.519 120.712 120.200 -0.012 0.000 2.118 357 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 357 E C 1.893 178.458 176.600 -0.059 0.000 0.992 357 E CA 1.259 57.637 56.400 -0.036 0.000 0.804 357 E CB -0.204 29.459 29.700 -0.060 0.000 0.741 357 E HN 0.349 nan 8.360 nan 0.000 0.458 358 G N -0.077 108.678 108.800 -0.076 0.000 2.418 358 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 358 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 358 G C 1.227 176.011 174.900 -0.194 0.000 1.158 358 G CA 0.579 45.579 45.100 -0.166 0.000 0.771 358 G HN 0.245 nan 8.290 nan 0.000 0.545 359 F N 1.361 121.260 119.950 -0.085 0.000 2.259 359 F HA 0.045 4.571 4.527 -0.001 0.000 0.298 359 F C 2.400 178.188 175.800 -0.020 0.000 1.088 359 F CA 1.148 59.141 58.000 -0.012 0.000 1.358 359 F CB 0.001 39.054 39.000 0.090 0.000 1.040 359 F HN 0.047 nan 8.300 nan 0.000 0.505 360 D N 0.307 120.778 120.400 0.118 0.000 2.123 360 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 360 D C 2.437 178.723 176.300 -0.023 0.000 0.992 360 D CA 1.193 55.218 54.000 0.042 0.000 0.833 360 D CB -0.510 40.296 40.800 0.011 0.000 0.954 360 D HN 0.239 nan 8.370 nan 0.000 0.455 361 L N 0.052 121.217 121.223 -0.096 0.000 2.056 361 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 361 L C 2.412 179.205 176.870 -0.129 0.000 1.078 361 L CA 0.409 55.144 54.840 -0.176 0.000 0.749 361 L CB -0.277 41.556 42.059 -0.377 0.000 0.901 361 L HN 0.064 nan 8.230 nan 0.000 0.433 362 L N -0.045 121.103 121.223 -0.124 0.000 2.017 362 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 362 L C 2.705 179.564 176.870 -0.019 0.000 1.073 362 L CA 1.728 56.516 54.840 -0.087 0.000 0.745 362 L CB -0.381 41.594 42.059 -0.140 0.000 0.894 362 L HN 0.068 nan 8.230 nan 0.000 0.432 363 R N -0.576 119.935 120.500 0.018 0.000 2.120 363 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 363 R C 2.355 178.669 176.300 0.023 0.000 1.123 363 R CA 1.346 57.472 56.100 0.044 0.000 0.975 363 R CB -0.564 29.780 30.300 0.074 0.000 0.866 363 R HN 0.655 nan 8.270 nan 0.000 0.446 364 S N -0.794 114.908 115.700 0.003 0.000 2.481 364 S HA 0.030 4.500 4.470 -0.001 0.000 0.231 364 S C 1.554 176.152 174.600 -0.003 0.000 0.996 364 S CA 0.726 58.925 58.200 -0.002 0.000 0.942 364 S CB 0.318 63.508 63.200 -0.015 0.000 0.768 364 S HN 0.528 nan 8.310 nan 0.000 0.520 365 G N 1.042 109.840 108.800 -0.004 0.000 2.175 365 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.244 365 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.244 365 G C 0.578 175.479 174.900 0.002 0.000 0.982 365 G CA 0.483 45.583 45.100 0.000 0.000 0.641 365 G HN 0.588 nan 8.290 nan 0.000 0.527 366 E N 0.655 120.853 120.200 -0.005 0.000 2.158 366 E HA 0.136 4.485 4.350 -0.001 0.000 0.191 366 E C 1.532 178.183 176.600 0.085 0.000 0.982 366 E CA 1.109 57.525 56.400 0.026 0.000 0.823 366 E CB 0.011 29.718 29.700 0.013 0.000 0.766 366 E HN 0.721 nan 8.360 nan 0.000 0.468 367 S N -0.651 115.066 115.700 0.028 0.000 2.681 367 S HA 0.345 4.814 4.470 -0.001 0.000 0.299 367 S C 0.827 175.467 174.600 0.066 0.000 1.113 367 S CA -1.040 57.217 58.200 0.096 0.000 1.013 367 S CB 1.514 64.676 63.200 -0.063 0.000 1.076 367 S HN 0.065 nan 8.310 nan 0.000 0.534 368 I N -0.028 120.597 120.570 0.091 0.000 4.518 368 I HA 0.335 4.504 4.170 -0.001 0.000 0.231 368 I C 0.602 176.740 176.117 0.036 0.000 1.003 368 I CA 0.410 61.744 61.300 0.056 0.000 1.610 368 I CB -0.608 37.430 38.000 0.063 0.000 1.481 368 I HN 0.515 nan 8.210 nan 0.000 0.462 369 R N 1.417 121.945 120.500 0.047 0.000 2.338 369 R HA 0.411 4.751 4.340 -0.001 0.000 0.317 369 R C -0.854 175.468 176.300 0.037 0.000 0.968 369 R CA -0.284 55.829 56.100 0.021 0.000 0.849 369 R CB 1.152 31.467 30.300 0.024 0.000 1.128 369 R HN 0.186 nan 8.270 nan 0.000 0.448 370 T N 4.388 118.933 114.554 -0.016 0.000 2.771 370 T HA 0.375 4.724 4.350 -0.001 0.000 0.291 370 T C 0.516 175.201 174.700 -0.025 0.000 0.954 370 T CA -0.395 61.699 62.100 -0.010 0.000 1.045 370 T CB 0.598 69.405 68.868 -0.101 0.000 0.917 370 T HN 0.180 nan 8.240 nan 0.000 0.484 371 I N 4.571 125.143 120.570 0.003 0.000 2.331 371 I HA 0.313 4.482 4.170 -0.001 0.000 0.292 371 I C 0.178 176.289 176.117 -0.009 0.000 0.998 371 I CA -0.837 60.468 61.300 0.008 0.000 1.267 371 I CB 0.787 38.798 38.000 0.018 0.000 1.386 371 I HN 0.481 nan 8.210 nan 0.000 0.476 372 L N 6.473 127.691 121.223 -0.008 0.000 2.276 372 L HA 0.410 4.749 4.340 -0.001 0.000 0.286 372 L C 0.599 177.414 176.870 -0.092 0.000 1.061 372 L CA -0.380 54.417 54.840 -0.072 0.000 0.807 372 L CB 1.284 43.300 42.059 -0.072 0.000 1.177 372 L HN 0.678 nan 8.230 nan 0.000 0.429 373 T N -0.966 113.496 114.554 -0.154 0.000 2.918 373 T HA 0.694 5.043 4.350 -0.001 0.000 0.286 373 T C -0.372 174.174 174.700 -0.255 0.000 1.026 373 T CA -0.614 61.441 62.100 -0.076 0.000 1.031 373 T CB 1.596 70.469 68.868 0.008 0.000 1.046 373 T HN 0.106 nan 8.240 nan 0.000 0.479 374 F N 0.000 119.952 119.950 0.003 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 374 F CB 0.000 38.931 39.000 -0.115 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574