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 1onw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDYTAAGFT LLQGAHLYAP EDRGICDVLV ANGKIIAVAS NIPSDIVPNC DATA SEQUENCE TVVDLSGQIL CPGFIDQHVH LIGGGGEAGP TTRTPEVALS RLTEAGVTSV DATA SEQUENCE VGLLGTDSIS RHPESLLAKT RALNEEGISA WMLTGAYHVP SRTITGSVEK DATA SEQUENCE DVAIIDRVIG VXCAISDHRS AAPDVYHLAN MAAESRVGGL LGGKPGVTVF DATA SEQUENCE HMGDSKKALQ PIYDLLENCD VPISKLLPTH VNRNVPLFEQ ALEFARKGGT DATA SEQUENCE IDITSSIDEP VAPAEGIARA VQAGIPLARV TLSSDGNGSX XXXXXXXXXX DATA SEQUENCE XXGVAGFETL LETVQVLVKD YDFSISDALR PLTSSVAGFL NLTGKGEILP DATA SEQUENCE GNDADLLVMT PELRIEQVYA RGKLMVKDGK ACVKGTFET 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 I N 2.055 122.606 120.570 -0.032 0.000 2.634 2 I HA 0.109 4.279 4.170 0.000 0.000 0.284 2 I C 0.228 176.136 176.117 -0.348 0.000 1.124 2 I CA 0.258 61.414 61.300 -0.241 0.000 1.417 2 I CB 0.378 38.155 38.000 -0.371 0.000 1.396 2 I HN 0.598 nan 8.210 nan 0.000 0.571 3 D N 5.669 125.846 120.400 -0.371 0.000 2.317 3 D HA 0.147 4.787 4.640 0.000 0.000 0.234 3 D C -0.462 175.627 176.300 -0.351 0.000 1.112 3 D CA -0.013 53.846 54.000 -0.234 0.000 0.840 3 D CB 0.619 41.345 40.800 -0.122 0.000 1.078 3 D HN 0.349 nan 8.370 nan 0.000 0.486 4 Y N 1.104 121.428 120.300 0.041 0.000 2.612 4 Y HA 0.040 4.590 4.550 0.000 0.000 0.250 4 Y C 2.298 178.185 175.900 -0.021 0.000 1.175 4 Y CA -0.099 58.029 58.100 0.046 0.000 1.205 4 Y CB 0.555 39.114 38.460 0.165 0.000 1.201 4 Y HN 0.418 nan 8.280 nan 0.000 0.532 5 T N -2.537 112.072 114.554 0.091 0.000 2.897 5 T HA -0.235 4.115 4.350 0.000 0.000 0.271 5 T C 2.076 176.746 174.700 -0.050 0.000 1.084 5 T CA 1.188 63.304 62.100 0.027 0.000 1.123 5 T CB -0.194 68.687 68.868 0.021 0.000 0.865 5 T HN 0.336 nan 8.240 nan 0.000 0.496 6 A N 1.225 124.008 122.820 -0.061 0.000 2.125 6 A HA 0.444 4.764 4.320 0.000 0.000 0.219 6 A C 2.676 180.161 177.584 -0.165 0.000 1.156 6 A CA 1.362 53.346 52.037 -0.089 0.000 0.671 6 A CB -1.062 17.898 19.000 -0.066 0.000 0.794 6 A HN 0.781 nan 8.150 nan 0.000 0.459 7 A N -1.201 121.441 122.820 -0.296 0.000 2.067 7 A HA 0.373 4.693 4.320 0.000 0.000 0.217 7 A C 1.876 179.127 177.584 -0.554 0.000 1.156 7 A CA 1.193 52.872 52.037 -0.597 0.000 0.683 7 A CB -1.021 17.157 19.000 -1.368 0.000 0.808 7 A HN 1.846 nan 8.150 nan 0.000 0.455 8 G N -0.902 107.694 108.800 -0.341 0.000 2.323 8 G HA2 -0.275 3.685 3.960 0.000 0.000 0.292 8 G HA3 -0.275 3.685 3.960 0.000 0.000 0.292 8 G C -0.055 174.778 174.900 -0.111 0.000 1.040 8 G CA 0.096 45.100 45.100 -0.159 0.000 0.942 8 G HN 0.395 nan 8.290 nan 0.000 0.506 9 F N 0.500 120.463 119.950 0.021 0.000 2.538 9 F HA 0.413 4.940 4.527 0.000 0.000 0.371 9 F C 1.162 176.960 175.800 -0.003 0.000 1.087 9 F CA 0.469 58.470 58.000 0.001 0.000 1.250 9 F CB 1.055 40.049 39.000 -0.009 0.000 1.110 9 F HN 0.061 nan 8.300 nan 0.000 0.570 10 T N 5.167 119.846 114.554 0.207 0.000 2.937 10 T HA 0.370 4.720 4.350 0.000 0.000 0.297 10 T C -1.254 173.457 174.700 0.018 0.000 0.991 10 T CA -0.547 61.600 62.100 0.078 0.000 0.990 10 T CB 1.418 70.296 68.868 0.018 0.000 0.991 10 T HN 0.322 nan 8.240 nan 0.000 0.440 11 L N 4.797 126.017 121.223 -0.004 0.000 2.294 11 L HA 0.594 4.934 4.340 0.000 0.000 0.283 11 L C -1.138 175.703 176.870 -0.049 0.000 1.015 11 L CA -0.574 54.246 54.840 -0.034 0.000 0.831 11 L CB 0.562 42.598 42.059 -0.037 0.000 1.217 11 L HN 0.615 nan 8.230 nan 0.000 0.420 12 L N 5.487 126.663 121.223 -0.078 0.000 2.268 12 L HA 0.440 4.780 4.340 0.000 0.000 0.289 12 L C 0.046 176.892 176.870 -0.040 0.000 1.064 12 L CA -0.068 54.725 54.840 -0.078 0.000 0.824 12 L CB 0.804 42.780 42.059 -0.139 0.000 1.202 12 L HN 0.638 nan 8.230 nan 0.000 0.433 13 Q N 1.802 121.590 119.800 -0.019 0.000 2.293 13 Q HA 0.399 4.739 4.340 0.000 0.000 0.261 13 Q C 0.817 176.816 176.000 -0.002 0.000 0.960 13 Q CA 0.139 55.934 55.803 -0.013 0.000 0.882 13 Q CB 1.809 30.541 28.738 -0.011 0.000 1.275 13 Q HN 0.846 nan 8.270 nan 0.000 0.445 14 G N 1.901 110.696 108.800 -0.008 0.000 2.153 14 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 14 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 14 G C 0.096 175.002 174.900 0.010 0.000 0.994 14 G CA 0.221 45.317 45.100 -0.006 0.000 0.698 14 G HN 0.780 nan 8.290 nan 0.000 0.521 15 A N -0.723 122.112 122.820 0.025 0.000 2.271 15 A HA 0.686 5.006 4.320 0.000 0.000 0.288 15 A C 0.215 177.847 177.584 0.079 0.000 1.094 15 A CA 0.109 52.186 52.037 0.066 0.000 0.828 15 A CB 0.420 19.470 19.000 0.083 0.000 1.091 15 A HN 0.929 nan 8.150 nan 0.000 0.493 16 H N 0.697 119.776 119.070 0.016 0.000 2.934 16 H HA 0.379 4.935 4.556 0.000 0.000 0.273 16 H C -0.490 174.780 175.328 -0.097 0.000 1.121 16 H CA -0.631 55.387 56.048 -0.051 0.000 1.451 16 H CB 0.264 30.036 29.762 0.017 0.000 1.469 16 H HN 0.536 nan 8.280 nan 0.000 0.476 17 L N 6.550 127.848 121.223 0.125 0.000 2.290 17 L HA 0.208 4.548 4.340 0.000 0.000 0.284 17 L C -1.622 175.166 176.870 -0.136 0.000 1.078 17 L CA -0.178 54.685 54.840 0.039 0.000 0.815 17 L CB 0.162 42.234 42.059 0.021 0.000 1.162 17 L HN 0.572 nan 8.230 nan 0.000 0.435 18 Y N 4.806 125.160 120.300 0.090 0.000 2.575 18 Y HA 0.511 5.061 4.550 0.000 0.000 0.326 18 Y C 0.913 176.851 175.900 0.064 0.000 0.979 18 Y CA -0.376 57.760 58.100 0.060 0.000 1.286 18 Y CB 1.540 40.010 38.460 0.016 0.000 1.093 18 Y HN 0.776 nan 8.280 nan 0.000 0.501 19 A N 4.026 126.938 122.820 0.154 0.000 2.235 19 A HA 0.066 4.386 4.320 0.000 0.000 0.208 19 A C -0.937 176.713 177.584 0.111 0.000 1.172 19 A CA 0.183 52.287 52.037 0.111 0.000 0.786 19 A CB -0.879 18.163 19.000 0.069 0.000 0.804 19 A HN 0.482 nan 8.150 nan 0.000 0.479 20 P HA -0.031 nan 4.420 nan 0.000 0.226 20 P C -0.067 177.347 177.300 0.190 0.000 1.153 20 P CA 0.512 63.715 63.100 0.172 0.000 0.777 20 P CB -0.081 31.706 31.700 0.144 0.000 0.794 21 E N 1.125 121.403 120.200 0.131 0.000 2.481 21 E HA 0.013 4.363 4.350 0.000 0.000 0.263 21 E C 0.365 177.028 176.600 0.104 0.000 0.992 21 E CA 0.314 56.781 56.400 0.113 0.000 0.938 21 E CB -0.353 29.388 29.700 0.069 0.000 0.933 21 E HN 0.041 nan 8.360 nan 0.000 0.453 22 D N 1.989 122.450 120.400 0.101 0.000 2.401 22 D HA -0.009 4.632 4.640 0.000 0.000 0.254 22 D C -0.004 176.273 176.300 -0.038 0.000 1.192 22 D CA 0.009 53.993 54.000 -0.026 0.000 0.885 22 D CB 0.532 41.364 40.800 0.052 0.000 1.147 22 D HN 0.209 nan 8.370 nan 0.000 0.478 23 R N 2.714 123.162 120.500 -0.087 0.000 2.472 23 R HA 0.297 4.638 4.340 0.000 0.000 0.279 23 R C 1.239 177.469 176.300 -0.117 0.000 0.953 23 R CA 0.114 56.174 56.100 -0.066 0.000 1.088 23 R CB 0.021 30.294 30.300 -0.045 0.000 1.197 23 R HN 0.716 nan 8.270 nan 0.000 0.536 24 G N 1.973 110.657 108.800 -0.193 0.000 2.575 24 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 24 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 24 G C -0.102 174.533 174.900 -0.441 0.000 1.264 24 G CA -0.431 44.379 45.100 -0.484 0.000 0.935 24 G HN 0.145 nan 8.290 nan 0.000 0.568 25 I N 0.782 121.131 120.570 -0.369 0.000 2.421 25 I HA 0.431 4.602 4.170 0.000 0.000 0.291 25 I C 0.880 176.926 176.117 -0.119 0.000 1.089 25 I CA -0.087 61.090 61.300 -0.205 0.000 1.354 25 I CB -0.462 37.444 38.000 -0.157 0.000 1.413 25 I HN 0.760 nan 8.210 nan 0.000 0.513 26 C N 6.738 125.992 119.300 -0.077 0.000 2.985 26 C HA 0.515 4.975 4.460 0.000 0.000 0.314 26 C C -0.535 174.435 174.990 -0.033 0.000 1.215 26 C CA -0.556 58.430 59.018 -0.053 0.000 1.414 26 C CB 1.872 29.582 27.740 -0.050 0.000 1.842 26 C HN 0.773 nan 8.230 nan 0.000 0.477 27 D N 1.773 122.153 120.400 -0.033 0.000 2.332 27 D HA 0.651 5.291 4.640 0.000 0.000 0.252 27 D C -0.798 175.483 176.300 -0.032 0.000 1.050 27 D CA -0.069 53.912 54.000 -0.032 0.000 0.970 27 D CB 1.818 42.596 40.800 -0.035 0.000 1.141 27 D HN 0.368 nan 8.370 nan 0.000 0.485 28 V N 1.607 121.497 119.914 -0.039 0.000 2.569 28 V HA 0.247 4.367 4.120 0.000 0.000 0.301 28 V C -0.798 175.266 176.094 -0.050 0.000 1.044 28 V CA -0.834 61.441 62.300 -0.042 0.000 0.874 28 V CB 1.921 33.716 31.823 -0.047 0.000 1.002 28 V HN 0.285 nan 8.190 nan 0.000 0.424 29 L N 6.339 127.542 121.223 -0.033 0.000 2.295 29 L HA 0.805 5.145 4.340 0.000 0.000 0.285 29 L C -0.492 176.384 176.870 0.010 0.000 1.035 29 L CA 0.099 54.928 54.840 -0.018 0.000 0.806 29 L CB 1.703 43.746 42.059 -0.025 0.000 1.214 29 L HN 0.473 nan 8.230 nan 0.000 0.426 30 V N 4.054 123.990 119.914 0.037 0.000 2.769 30 V HA 0.965 5.085 4.120 0.000 0.000 0.312 30 V C -0.353 175.828 176.094 0.144 0.000 1.061 30 V CA -0.376 61.956 62.300 0.052 0.000 0.931 30 V CB 1.571 33.386 31.823 -0.012 0.000 1.010 30 V HN 0.978 nan 8.190 nan 0.000 0.433 31 A N 2.678 125.560 122.820 0.103 0.000 2.517 31 A HA 0.678 4.999 4.320 0.000 0.000 0.297 31 A C 0.007 177.582 177.584 -0.015 0.000 1.050 31 A CA -0.597 51.473 52.037 0.054 0.000 0.694 31 A CB 1.055 20.154 19.000 0.165 0.000 1.277 31 A HN 0.927 nan 8.150 nan 0.000 0.400 32 N N 0.946 119.597 118.700 -0.082 0.000 2.716 32 N HA -0.245 4.495 4.740 0.000 0.000 0.250 32 N C 1.072 176.573 175.510 -0.016 0.000 1.033 32 N CA 2.268 55.285 53.050 -0.056 0.000 0.727 32 N CB -1.032 37.426 38.487 -0.049 0.000 0.950 32 N HN 2.295 nan 8.380 nan 0.000 0.541 33 G N -1.447 107.351 108.800 -0.003 0.000 2.189 33 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 33 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 33 G C 0.058 174.972 174.900 0.024 0.000 0.975 33 G CA 1.116 46.225 45.100 0.016 0.000 0.644 33 G HN 0.485 nan 8.290 nan 0.000 0.537 34 K N -0.240 120.173 120.400 0.022 0.000 2.267 34 K HA 0.623 4.943 4.320 0.000 0.000 0.246 34 K C 0.123 176.740 176.600 0.028 0.000 0.954 34 K CA -1.068 55.236 56.287 0.029 0.000 0.824 34 K CB 2.022 34.540 32.500 0.030 0.000 1.167 34 K HN 0.157 nan 8.250 nan 0.000 0.431 35 I N 3.240 123.825 120.570 0.026 0.000 2.379 35 I HA 0.044 4.214 4.170 0.000 0.000 0.290 35 I C 1.495 177.628 176.117 0.025 0.000 1.063 35 I CA 0.086 61.397 61.300 0.019 0.000 1.351 35 I CB 0.252 38.261 38.000 0.015 0.000 1.410 35 I HN 0.594 nan 8.210 nan 0.000 0.505 36 I N 3.477 124.065 120.570 0.030 0.000 4.070 36 I HA 0.599 4.770 4.170 0.000 0.000 0.328 36 I C 0.635 176.762 176.117 0.016 0.000 1.298 36 I CA -0.010 61.310 61.300 0.033 0.000 1.173 36 I CB 0.424 38.460 38.000 0.061 0.000 1.051 36 I HN 0.465 nan 8.210 nan 0.000 0.409 37 A N 0.641 123.464 122.820 0.005 0.000 2.555 37 A HA 0.750 5.070 4.320 0.000 0.000 0.297 37 A C -1.291 176.287 177.584 -0.011 0.000 1.060 37 A CA -0.427 51.606 52.037 -0.007 0.000 0.710 37 A CB 1.723 20.712 19.000 -0.019 0.000 1.282 37 A HN -0.029 nan 8.150 nan 0.000 0.399 38 V N 1.179 121.087 119.914 -0.011 0.000 2.445 38 V HA 0.793 4.913 4.120 0.000 0.000 0.283 38 V C 0.134 176.217 176.094 -0.018 0.000 1.014 38 V CA 0.366 62.658 62.300 -0.013 0.000 0.852 38 V CB 0.729 32.549 31.823 -0.005 0.000 1.021 38 V HN 1.913 nan 8.190 nan 0.000 0.435 39 A N 3.006 125.812 122.820 -0.025 0.000 2.610 39 A HA 0.842 5.162 4.320 0.000 0.000 0.291 39 A C -0.469 177.094 177.584 -0.034 0.000 1.086 39 A CA -0.554 51.466 52.037 -0.028 0.000 0.677 39 A CB 1.746 20.729 19.000 -0.028 0.000 1.278 39 A HN 0.493 nan 8.150 nan 0.000 0.414 40 S N 1.710 117.388 115.700 -0.037 0.000 2.565 40 S HA 0.383 4.853 4.470 0.000 0.000 0.276 40 S C 0.218 174.795 174.600 -0.038 0.000 1.326 40 S CA -0.166 58.009 58.200 -0.041 0.000 1.045 40 S CB -0.019 63.154 63.200 -0.045 0.000 0.918 40 S HN 0.780 nan 8.310 nan 0.000 0.505 41 N N 1.167 119.844 118.700 -0.038 0.000 2.714 41 N HA -0.172 4.569 4.740 0.000 0.000 0.253 41 N C -0.742 174.744 175.510 -0.039 0.000 1.024 41 N CA 0.476 53.504 53.050 -0.036 0.000 0.726 41 N CB -1.356 37.111 38.487 -0.034 0.000 0.908 41 N HN 0.559 nan 8.380 nan 0.000 0.542 42 I N 1.089 121.634 120.570 -0.042 0.000 2.496 42 I HA 0.115 4.285 4.170 0.000 0.000 0.285 42 I C -1.564 174.521 176.117 -0.053 0.000 1.080 42 I CA -1.539 59.731 61.300 -0.050 0.000 1.404 42 I CB 0.475 38.444 38.000 -0.053 0.000 1.403 42 I HN -0.155 nan 8.210 nan 0.000 0.539 43 P HA 0.003 nan 4.420 nan 0.000 0.266 43 P C 0.738 177.995 177.300 -0.072 0.000 1.215 43 P CA -0.078 62.985 63.100 -0.061 0.000 0.763 43 P CB 0.646 32.306 31.700 -0.067 0.000 0.806 44 S N 1.747 117.412 115.700 -0.059 0.000 2.462 44 S HA -0.206 4.264 4.470 0.000 0.000 0.243 44 S C 0.971 175.524 174.600 -0.077 0.000 1.003 44 S CA 1.466 59.632 58.200 -0.058 0.000 0.970 44 S CB -0.715 62.462 63.200 -0.039 0.000 0.762 44 S HN 0.546 nan 8.310 nan 0.000 0.510 45 D N -0.402 119.946 120.400 -0.086 0.000 2.501 45 D HA 0.185 4.826 4.640 0.000 0.000 0.224 45 D C 1.073 177.286 176.300 -0.145 0.000 1.202 45 D CA -0.549 53.388 54.000 -0.105 0.000 0.829 45 D CB -0.496 40.259 40.800 -0.076 0.000 1.023 45 D HN 0.369 nan 8.370 nan 0.000 0.499 46 I N 1.201 121.674 120.570 -0.161 0.000 2.335 46 I HA -0.105 4.065 4.170 0.000 0.000 0.251 46 I C 0.394 176.339 176.117 -0.287 0.000 1.129 46 I CA 0.845 62.033 61.300 -0.187 0.000 1.402 46 I CB 0.106 38.008 38.000 -0.163 0.000 1.069 46 I HN 0.120 nan 8.210 nan 0.000 0.424 47 V N -2.569 117.102 119.914 -0.406 0.000 2.962 47 V HA 0.697 4.817 4.120 0.000 0.000 0.313 47 V C -2.790 172.997 176.094 -0.512 0.000 1.099 47 V CA -1.787 60.107 62.300 -0.678 0.000 0.971 47 V CB 1.268 32.228 31.823 -1.437 0.000 1.028 47 V HN -0.068 nan 8.190 nan 0.000 0.430 48 P HA 0.390 nan 4.420 nan 0.000 0.278 48 P C -0.185 177.156 177.300 0.068 0.000 1.258 48 P CA -0.227 62.736 63.100 -0.228 0.000 0.811 48 P CB 0.098 31.492 31.700 -0.510 0.000 1.063 49 N N -2.746 116.031 118.700 0.129 0.000 2.716 49 N HA -0.188 4.552 4.740 0.000 0.000 0.250 49 N C -0.474 175.169 175.510 0.222 0.000 1.033 49 N CA 0.067 53.238 53.050 0.202 0.000 0.727 49 N CB -1.402 37.259 38.487 0.291 0.000 0.950 49 N HN 0.425 nan 8.380 nan 0.000 0.541 50 C N 1.061 120.436 119.300 0.126 0.000 2.325 50 C HA 0.276 4.737 4.460 0.000 0.000 0.347 50 C C 0.899 175.938 174.990 0.082 0.000 1.263 50 C CA -0.287 58.800 59.018 0.114 0.000 1.806 50 C CB -0.076 27.652 27.740 -0.020 0.000 2.405 50 C HN 0.317 nan 8.230 nan 0.000 0.537 51 T N 6.143 120.757 114.554 0.100 0.000 2.727 51 T HA 0.262 4.612 4.350 0.000 0.000 0.295 51 T C -0.005 174.725 174.700 0.050 0.000 0.915 51 T CA -0.048 62.096 62.100 0.074 0.000 1.066 51 T CB 0.186 69.106 68.868 0.087 0.000 0.891 51 T HN 0.561 nan 8.240 nan 0.000 0.516 52 V N 5.229 125.163 119.914 0.033 0.000 2.383 52 V HA 0.325 4.446 4.120 0.000 0.000 0.275 52 V C 0.186 176.296 176.094 0.027 0.000 1.036 52 V CA -0.704 61.606 62.300 0.018 0.000 0.889 52 V CB 1.301 33.126 31.823 0.004 0.000 0.985 52 V HN 0.621 nan 8.190 nan 0.000 0.459 53 V N 3.692 123.620 119.914 0.024 0.000 2.357 53 V HA 0.310 4.430 4.120 0.000 0.000 0.284 53 V C -0.187 175.924 176.094 0.027 0.000 1.018 53 V CA -0.619 61.704 62.300 0.040 0.000 0.841 53 V CB 1.724 33.585 31.823 0.063 0.000 0.991 53 V HN 0.922 nan 8.190 nan 0.000 0.437 54 D N 4.746 125.165 120.400 0.031 0.000 2.374 54 D HA 0.244 4.884 4.640 0.000 0.000 0.240 54 D C 0.506 176.827 176.300 0.035 0.000 1.229 54 D CA 0.046 54.061 54.000 0.025 0.000 0.895 54 D CB 0.747 41.560 40.800 0.022 0.000 1.046 54 D HN 0.494 nan 8.370 nan 0.000 0.498 55 L N 2.416 123.659 121.223 0.034 0.000 2.791 55 L HA 0.198 4.538 4.340 0.000 0.000 0.239 55 L C 0.693 177.591 176.870 0.047 0.000 1.203 55 L CA -0.388 54.480 54.840 0.047 0.000 1.002 55 L CB -0.104 41.986 42.059 0.051 0.000 1.295 55 L HN 0.216 nan 8.230 nan 0.000 0.504 56 S N 0.646 116.367 115.700 0.035 0.000 2.558 56 S HA 0.188 4.658 4.470 0.000 0.000 0.293 56 S C 1.363 175.990 174.600 0.046 0.000 1.292 56 S CA 0.919 59.139 58.200 0.034 0.000 1.063 56 S CB 0.707 63.921 63.200 0.023 0.000 0.831 56 S HN 0.729 nan 8.310 nan 0.000 0.499 57 G N 2.306 111.139 108.800 0.055 0.000 2.189 57 G HA2 -0.212 3.748 3.960 0.000 0.000 0.267 57 G HA3 -0.212 3.748 3.960 0.000 0.000 0.267 57 G C 0.008 174.958 174.900 0.083 0.000 0.975 57 G CA 0.226 45.367 45.100 0.067 0.000 0.644 57 G HN 0.603 nan 8.290 nan 0.000 0.537 58 Q N -0.502 119.352 119.800 0.089 0.000 2.240 58 Q HA 0.763 5.103 4.340 0.000 0.000 0.260 58 Q C 0.429 176.512 176.000 0.137 0.000 1.018 58 Q CA -0.791 55.070 55.803 0.097 0.000 0.898 58 Q CB 1.496 30.284 28.738 0.082 0.000 1.301 58 Q HN 0.397 nan 8.270 nan 0.000 0.469 59 I N 1.028 121.679 120.570 0.136 0.000 2.525 59 I HA 0.349 4.519 4.170 0.000 0.000 0.301 59 I C -0.725 175.487 176.117 0.158 0.000 0.992 59 I CA -0.981 60.431 61.300 0.187 0.000 1.162 59 I CB 1.489 39.582 38.000 0.155 0.000 1.332 59 I HN 0.275 nan 8.210 nan 0.000 0.458 60 L N 7.500 128.839 121.223 0.193 0.000 2.381 60 L HA 0.688 5.028 4.340 0.000 0.000 0.274 60 L C -0.608 176.363 176.870 0.168 0.000 0.988 60 L CA -0.099 54.825 54.840 0.140 0.000 0.824 60 L CB 1.286 43.403 42.059 0.096 0.000 1.263 60 L HN 0.905 nan 8.230 nan 0.000 0.410 61 C N 2.315 121.687 119.300 0.120 0.000 3.332 61 C HA 0.847 5.307 4.460 0.000 0.000 0.329 61 C C -2.784 172.256 174.990 0.084 0.000 1.434 61 C CA -1.833 57.263 59.018 0.130 0.000 1.314 61 C CB 1.616 29.445 27.740 0.148 0.000 1.664 61 C HN 0.661 nan 8.230 nan 0.000 0.457 62 P HA 0.386 nan 4.420 nan 0.000 0.275 62 P C 0.263 177.595 177.300 0.054 0.000 1.228 62 P CA 0.816 63.969 63.100 0.089 0.000 0.786 62 P CB 0.315 32.086 31.700 0.119 0.000 0.927 63 G N 1.788 110.606 108.800 0.030 0.000 2.544 63 G HA2 0.279 4.239 3.960 0.000 0.000 0.242 63 G HA3 0.279 4.239 3.960 0.000 0.000 0.242 63 G C -0.588 174.376 174.900 0.107 0.000 1.247 63 G CA -0.292 44.781 45.100 -0.045 0.000 0.840 63 G HN 0.215 nan 8.290 nan 0.000 0.578 64 F N -0.162 119.824 119.950 0.060 0.000 2.471 64 F HA 0.340 4.868 4.527 0.000 0.000 0.353 64 F C 0.931 176.776 175.800 0.074 0.000 1.113 64 F CA -1.034 57.003 58.000 0.062 0.000 1.262 64 F CB 0.659 39.694 39.000 0.058 0.000 1.146 64 F HN 0.111 nan 8.300 nan 0.000 0.578 65 I N 2.697 123.436 120.570 0.283 0.000 2.359 65 I HA 0.164 4.334 4.170 0.000 0.000 0.284 65 I C -0.630 175.594 176.117 0.178 0.000 1.018 65 I CA -0.579 60.844 61.300 0.205 0.000 1.173 65 I CB 1.226 39.324 38.000 0.164 0.000 1.326 65 I HN 0.371 nan 8.210 nan 0.000 0.462 66 D N 6.359 126.871 120.400 0.187 0.000 2.412 66 D HA 0.118 4.758 4.640 0.000 0.000 0.224 66 D C 0.695 177.106 176.300 0.185 0.000 1.093 66 D CA -0.420 53.691 54.000 0.185 0.000 0.850 66 D CB 1.176 42.118 40.800 0.237 0.000 1.046 66 D HN 0.592 nan 8.370 nan 0.000 0.507 67 Q N 2.257 122.154 119.800 0.162 0.000 2.322 67 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 67 Q C -0.358 175.742 176.000 0.165 0.000 0.923 67 Q CA 0.215 56.109 55.803 0.152 0.000 0.949 67 Q CB -0.081 28.733 28.738 0.126 0.000 1.039 67 Q HN 0.488 nan 8.270 nan 0.000 0.496 68 H N -0.332 118.790 119.070 0.087 0.000 2.699 68 H HA 0.460 5.016 4.556 0.000 0.000 0.256 68 H C -1.826 173.554 175.328 0.086 0.000 1.376 68 H CA -0.624 55.456 56.048 0.055 0.000 1.549 68 H CB 0.872 30.666 29.762 0.053 0.000 1.686 68 H HN 0.065 nan 8.280 nan 0.000 0.550 69 V N 3.616 123.609 119.914 0.131 0.000 2.656 69 V HA 0.156 4.276 4.120 0.000 0.000 0.307 69 V C 0.050 176.134 176.094 -0.017 0.000 1.051 69 V CA -0.914 61.511 62.300 0.208 0.000 0.893 69 V CB 1.809 33.816 31.823 0.307 0.000 0.999 69 V HN 0.759 nan 8.190 nan 0.000 0.426 70 H N 5.380 124.566 119.070 0.194 0.000 2.855 70 H HA 0.282 4.838 4.556 0.000 0.000 0.238 70 H C 1.133 176.535 175.328 0.123 0.000 1.847 70 H CA -0.098 56.023 56.048 0.121 0.000 1.368 70 H CB 0.538 30.359 29.762 0.098 0.000 1.758 70 H HN 0.562 nan 8.280 nan 0.000 0.546 71 L N 1.362 122.670 121.223 0.141 0.000 2.051 71 L HA -0.247 4.093 4.340 0.000 0.000 0.214 71 L C 2.231 179.169 176.870 0.114 0.000 1.076 71 L CA 1.749 56.664 54.840 0.124 0.000 0.758 71 L CB -0.239 41.861 42.059 0.069 0.000 0.890 71 L HN 0.535 nan 8.230 nan 0.000 0.433 72 I N -3.159 117.473 120.570 0.103 0.000 3.793 72 I HA 0.441 4.611 4.170 0.000 0.000 0.315 72 I C 0.805 176.976 176.117 0.090 0.000 1.275 72 I CA 0.215 61.567 61.300 0.086 0.000 1.214 72 I CB -0.155 37.888 38.000 0.070 0.000 1.018 72 I HN 0.160 nan 8.210 nan 0.000 0.439 73 G N 0.086 108.958 108.800 0.121 0.000 2.515 73 G HA2 0.302 4.262 3.960 0.000 0.000 0.686 73 G HA3 0.302 4.262 3.960 0.000 0.000 0.686 73 G C -0.554 174.395 174.900 0.082 0.000 1.274 73 G CA -0.634 44.521 45.100 0.092 0.000 0.874 73 G HN 0.675 nan 8.290 nan 0.000 0.631 74 G N -1.230 107.570 108.800 0.000 0.000 3.100 74 G HA2 1.040 5.000 3.960 0.000 0.000 0.174 74 G HA3 1.040 5.000 3.960 0.000 0.000 0.174 74 G C 1.146 175.969 174.900 -0.129 0.000 1.136 74 G CA 1.309 46.347 45.100 -0.103 0.000 0.881 74 G HN 2.780 nan 8.290 nan 0.000 0.616 75 G N -1.321 107.360 108.800 -0.197 0.000 2.601 75 G HA2 0.357 4.317 3.960 0.000 0.000 0.252 75 G HA3 0.357 4.317 3.960 0.000 0.000 0.252 75 G C 1.404 176.229 174.900 -0.125 0.000 1.294 75 G CA 1.548 46.561 45.100 -0.145 0.000 0.912 75 G HN 2.681 nan 8.290 nan 0.000 0.574 76 G N -1.932 106.814 108.800 -0.089 0.000 2.176 76 G HA2 -0.168 3.793 3.960 0.000 0.000 0.232 76 G HA3 -0.168 3.793 3.960 0.000 0.000 0.232 76 G C 0.739 175.597 174.900 -0.070 0.000 0.986 76 G CA 1.239 46.294 45.100 -0.075 0.000 0.643 76 G HN 1.313 nan 8.290 nan 0.000 0.522 77 E N 0.003 120.160 120.200 -0.072 0.000 2.418 77 E HA 0.352 4.702 4.350 0.000 0.000 0.197 77 E C 1.747 178.334 176.600 -0.021 0.000 1.026 77 E CA 0.733 57.104 56.400 -0.049 0.000 0.862 77 E CB 0.152 29.828 29.700 -0.041 0.000 0.799 77 E HN 0.797 nan 8.360 nan 0.000 0.518 78 A N 1.118 123.924 122.820 -0.024 0.000 2.855 78 A HA 0.566 4.886 4.320 0.000 0.000 0.301 78 A C 0.424 177.998 177.584 -0.017 0.000 1.076 78 A CA 0.120 52.149 52.037 -0.014 0.000 1.004 78 A CB -0.037 18.955 19.000 -0.012 0.000 1.152 78 A HN 0.165 nan 8.150 nan 0.000 0.531 79 G N 0.597 109.384 108.800 -0.021 0.000 2.712 79 G HA2 -0.095 3.866 3.960 0.000 0.000 0.683 79 G HA3 -0.095 3.866 3.960 0.000 0.000 0.683 79 G C -1.572 173.313 174.900 -0.024 0.000 1.320 79 G CA -0.245 44.843 45.100 -0.020 0.000 0.847 79 G HN 0.161 nan 8.290 nan 0.000 0.553 80 P HA -0.094 nan 4.420 nan 0.000 0.222 80 P C 1.879 179.168 177.300 -0.019 0.000 1.147 80 P CA 2.444 65.531 63.100 -0.021 0.000 0.790 80 P CB -0.308 31.382 31.700 -0.016 0.000 0.780 81 T N -3.365 111.178 114.554 -0.017 0.000 3.072 81 T HA -0.065 4.285 4.350 0.000 0.000 0.266 81 T C 1.472 176.161 174.700 -0.019 0.000 1.127 81 T CA 1.522 63.613 62.100 -0.015 0.000 1.107 81 T CB -1.527 67.334 68.868 -0.013 0.000 0.910 81 T HN 0.238 nan 8.240 nan 0.000 0.513 82 T N -0.731 113.808 114.554 -0.025 0.000 3.188 82 T HA 0.277 4.627 4.350 0.000 0.000 0.250 82 T C 0.614 175.291 174.700 -0.039 0.000 1.077 82 T CA -0.722 61.360 62.100 -0.031 0.000 0.967 82 T CB -0.408 68.439 68.868 -0.034 0.000 1.006 82 T HN 0.334 nan 8.240 nan 0.000 0.552 83 R N 3.043 123.522 120.500 -0.033 0.000 2.316 83 R HA 0.350 4.690 4.340 0.000 0.000 0.314 83 R C 0.650 176.936 176.300 -0.022 0.000 1.069 83 R CA -0.170 55.910 56.100 -0.034 0.000 0.959 83 R CB 0.520 30.805 30.300 -0.024 0.000 0.987 83 R HN 0.486 nan 8.270 nan 0.000 0.446 84 T N 1.041 115.580 114.554 -0.025 0.000 2.849 84 T HA 0.384 4.734 4.350 0.000 0.000 0.284 84 T C -2.072 172.638 174.700 0.017 0.000 1.004 84 T CA -1.845 60.252 62.100 -0.006 0.000 1.021 84 T CB 1.163 70.026 68.868 -0.009 0.000 1.013 84 T HN 0.271 nan 8.240 nan 0.000 0.527 85 P HA 0.222 nan 4.420 nan 0.000 0.276 85 P C -0.020 177.321 177.300 0.067 0.000 1.244 85 P CA -0.589 62.536 63.100 0.042 0.000 0.801 85 P CB 0.351 32.076 31.700 0.041 0.000 1.006 86 E N 0.207 120.449 120.200 0.069 0.000 2.408 86 E HA 0.199 4.549 4.350 0.000 0.000 0.259 86 E C -0.597 176.067 176.600 0.107 0.000 1.110 86 E CA -0.800 55.653 56.400 0.087 0.000 0.929 86 E CB 0.214 29.959 29.700 0.074 0.000 0.971 86 E HN 0.054 nan 8.360 nan 0.000 0.438 87 V N 1.149 121.140 119.914 0.128 0.000 2.775 87 V HA 0.357 4.477 4.120 0.000 0.000 0.299 87 V C 0.402 176.549 176.094 0.090 0.000 1.062 87 V CA -0.077 62.312 62.300 0.147 0.000 1.063 87 V CB 0.995 32.931 31.823 0.190 0.000 0.994 87 V HN 0.820 nan 8.190 nan 0.000 0.483 88 A N 3.285 126.155 122.820 0.083 0.000 2.290 88 A HA 0.571 4.891 4.320 0.000 0.000 0.310 88 A C 0.684 178.264 177.584 -0.006 0.000 1.202 88 A CA -0.514 51.550 52.037 0.045 0.000 0.837 88 A CB 0.762 19.795 19.000 0.055 0.000 1.139 88 A HN 0.911 nan 8.150 nan 0.000 0.509 89 L N 3.728 124.938 121.223 -0.022 0.000 1.978 89 L HA -0.258 4.082 4.340 0.000 0.000 0.218 89 L C 2.637 179.465 176.870 -0.068 0.000 1.075 89 L CA 3.392 58.199 54.840 -0.056 0.000 0.767 89 L CB -0.725 41.303 42.059 -0.052 0.000 0.890 89 L HN 0.873 nan 8.230 nan 0.000 0.434 90 S N -1.371 114.304 115.700 -0.043 0.000 2.440 90 S HA -0.183 4.288 4.470 0.000 0.000 0.238 90 S C 2.081 176.659 174.600 -0.037 0.000 1.010 90 S CA 0.693 58.869 58.200 -0.040 0.000 0.972 90 S CB -0.609 62.577 63.200 -0.023 0.000 0.774 90 S HN 0.455 nan 8.310 nan 0.000 0.501 91 R N 1.115 121.598 120.500 -0.027 0.000 2.115 91 R HA 0.255 4.595 4.340 0.000 0.000 0.230 91 R C 2.202 178.419 176.300 -0.138 0.000 1.111 91 R CA 0.863 56.966 56.100 0.006 0.000 0.976 91 R CB -1.191 29.184 30.300 0.125 0.000 0.870 91 R HN 0.498 nan 8.270 nan 0.000 0.445 92 L N 0.039 121.090 121.223 -0.286 0.000 2.023 92 L HA -0.121 4.219 4.340 0.000 0.000 0.205 92 L C 2.525 179.277 176.870 -0.196 0.000 1.073 92 L CA 1.830 56.416 54.840 -0.423 0.000 0.745 92 L CB -0.921 40.916 42.059 -0.370 0.000 0.900 92 L HN 0.264 nan 8.230 nan 0.000 0.435 93 T N -2.892 111.582 114.554 -0.134 0.000 2.746 93 T HA -0.213 4.137 4.350 0.000 0.000 0.267 93 T C 1.591 176.245 174.700 -0.075 0.000 1.039 93 T CA 1.323 63.364 62.100 -0.097 0.000 1.142 93 T CB -0.410 68.403 68.868 -0.091 0.000 0.866 93 T HN 0.318 nan 8.240 nan 0.000 0.444 94 E N 1.426 121.596 120.200 -0.051 0.000 2.265 94 E HA 0.081 4.431 4.350 0.000 0.000 0.196 94 E C 2.216 178.821 176.600 0.008 0.000 0.996 94 E CA 0.787 57.174 56.400 -0.022 0.000 0.832 94 E CB -0.238 29.463 29.700 0.001 0.000 0.756 94 E HN 0.738 nan 8.360 nan 0.000 0.491 95 A N -0.093 122.743 122.820 0.026 0.000 2.251 95 A HA 0.289 4.609 4.320 0.000 0.000 0.209 95 A C 1.670 179.322 177.584 0.114 0.000 1.187 95 A CA 0.714 52.820 52.037 0.115 0.000 0.823 95 A CB -0.042 19.081 19.000 0.206 0.000 0.846 95 A HN 0.304 nan 8.150 nan 0.000 0.486 96 G N -1.502 107.269 108.800 -0.048 0.000 2.141 96 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 96 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 96 G C 0.088 174.875 174.900 -0.187 0.000 0.982 96 G CA 0.085 45.021 45.100 -0.272 0.000 0.662 96 G HN 0.771 nan 8.290 nan 0.000 0.527 97 V N 1.887 121.799 119.914 -0.003 0.000 2.408 97 V HA 0.519 4.639 4.120 0.000 0.000 0.267 97 V C 1.491 177.582 176.094 -0.004 0.000 1.047 97 V CA 0.883 63.217 62.300 0.058 0.000 0.937 97 V CB 1.092 32.921 31.823 0.009 0.000 0.999 97 V HN 0.652 nan 8.190 nan 0.000 0.472 98 T N -0.078 114.499 114.554 0.039 0.000 2.971 98 T HA 0.212 4.562 4.350 0.000 0.000 0.252 98 T C 0.639 175.382 174.700 0.073 0.000 1.022 98 T CA -0.084 62.035 62.100 0.032 0.000 0.980 98 T CB 0.409 69.299 68.868 0.036 0.000 1.044 98 T HN 0.447 nan 8.240 nan 0.000 0.501 99 S N 1.088 116.865 115.700 0.129 0.000 2.538 99 S HA 0.743 5.213 4.470 0.000 0.000 0.288 99 S C -0.822 173.901 174.600 0.204 0.000 1.108 99 S CA -0.713 57.613 58.200 0.211 0.000 0.971 99 S CB 2.133 65.528 63.200 0.324 0.000 1.041 99 S HN 0.571 nan 8.310 nan 0.000 0.483 100 V N 0.293 120.336 119.914 0.216 0.000 3.007 100 V HA 0.857 4.977 4.120 0.000 0.000 0.311 100 V C -1.003 175.246 176.094 0.258 0.000 1.120 100 V CA -0.859 61.554 62.300 0.188 0.000 0.980 100 V CB 1.781 33.660 31.823 0.094 0.000 1.033 100 V HN 0.509 nan 8.190 nan 0.000 0.429 101 V N 2.452 122.489 119.914 0.205 0.000 2.350 101 V HA 0.760 4.880 4.120 0.000 0.000 0.285 101 V C 0.900 177.042 176.094 0.081 0.000 1.014 101 V CA 0.286 62.696 62.300 0.182 0.000 0.831 101 V CB 1.168 33.080 31.823 0.147 0.000 1.000 101 V HN 1.281 nan 8.190 nan 0.000 0.433 102 G N 4.662 113.496 108.800 0.057 0.000 2.448 102 G HA2 0.715 4.675 3.960 0.000 0.000 0.285 102 G HA3 0.715 4.675 3.960 0.000 0.000 0.285 102 G C -0.955 173.895 174.900 -0.083 0.000 1.176 102 G CA -0.278 44.815 45.100 -0.012 0.000 0.852 102 G HN 0.737 nan 8.290 nan 0.000 0.530 103 L N -1.116 119.992 121.223 -0.192 0.000 2.630 103 L HA 0.731 5.072 4.340 0.000 0.000 0.258 103 L C -0.692 176.067 176.870 -0.185 0.000 1.072 103 L CA -1.261 53.453 54.840 -0.209 0.000 0.885 103 L CB 0.922 42.794 42.059 -0.313 0.000 1.502 103 L HN 0.416 nan 8.230 nan 0.000 0.406 104 L N -0.680 120.505 121.223 -0.063 0.000 2.304 104 L HA 0.980 5.320 4.340 0.000 0.000 0.268 104 L C 0.518 177.469 176.870 0.135 0.000 1.010 104 L CA -0.217 54.658 54.840 0.057 0.000 0.813 104 L CB 1.678 43.742 42.059 0.009 0.000 1.315 104 L HN 0.995 nan 8.230 nan 0.000 0.445 105 G N -0.901 107.940 108.800 0.068 0.000 3.392 105 G HA2 0.196 4.157 3.960 0.000 0.000 0.185 105 G HA3 0.196 4.157 3.960 0.000 0.000 0.185 105 G C 0.638 175.007 174.900 -0.885 0.000 1.206 105 G CA 0.457 45.429 45.100 -0.214 0.000 0.776 105 G HN 0.485 nan 8.290 nan 0.000 0.697 106 T N 0.737 114.410 114.554 -1.469 0.000 2.635 106 T HA -0.074 4.276 4.350 0.000 0.000 0.267 106 T C 0.729 175.159 174.700 -0.451 0.000 1.040 106 T CA 1.707 63.144 62.100 -1.106 0.000 1.156 106 T CB -0.246 68.189 68.868 -0.722 0.000 0.863 106 T HN 0.360 nan 8.240 nan 0.000 0.430 107 D N 1.453 121.654 120.400 -0.332 0.000 2.316 107 D HA 0.232 4.872 4.640 0.000 0.000 0.245 107 D C 0.201 176.392 176.300 -0.182 0.000 1.171 107 D CA -0.297 53.580 54.000 -0.206 0.000 0.856 107 D CB 0.621 41.321 40.800 -0.166 0.000 1.090 107 D HN 0.241 nan 8.370 nan 0.000 0.476 108 S N 3.195 118.791 115.700 -0.172 0.000 2.843 108 S HA 0.196 4.667 4.470 0.000 0.000 0.249 108 S C 1.167 175.605 174.600 -0.270 0.000 1.047 108 S CA -0.559 57.520 58.200 -0.202 0.000 1.042 108 S CB 0.026 63.148 63.200 -0.130 0.000 0.936 108 S HN 0.439 nan 8.310 nan 0.000 0.531 109 I N 2.065 122.494 120.570 -0.235 0.000 2.947 109 I HA 0.104 4.274 4.170 0.000 0.000 0.263 109 I C 2.307 178.300 176.117 -0.205 0.000 1.130 109 I CA 1.206 62.390 61.300 -0.194 0.000 1.448 109 I CB -0.747 37.188 38.000 -0.107 0.000 1.222 109 I HN 0.575 nan 8.210 nan 0.000 0.453 110 S N 0.565 116.167 115.700 -0.163 0.000 2.540 110 S HA 0.235 4.705 4.470 0.000 0.000 0.218 110 S C 0.720 175.269 174.600 -0.085 0.000 0.977 110 S CA -0.359 57.816 58.200 -0.043 0.000 0.918 110 S CB 0.297 63.488 63.200 -0.014 0.000 0.806 110 S HN 0.093 nan 8.310 nan 0.000 0.496 111 R N 1.502 121.816 120.500 -0.310 0.000 2.562 111 R HA 0.576 4.916 4.340 0.000 0.000 0.298 111 R C -1.539 174.471 176.300 -0.484 0.000 0.961 111 R CA -0.378 55.597 56.100 -0.209 0.000 0.881 111 R CB 1.066 31.298 30.300 -0.114 0.000 1.159 111 R HN 0.437 nan 8.270 nan 0.000 0.450 112 H N 1.487 120.552 119.070 -0.008 0.000 2.768 112 H HA 0.297 4.853 4.556 0.000 0.000 0.371 112 H C -1.638 173.688 175.328 -0.002 0.000 1.151 112 H CA -1.713 54.330 56.048 -0.008 0.000 1.165 112 H CB 1.901 31.657 29.762 -0.010 0.000 1.722 112 H HN 0.234 nan 8.280 nan 0.000 0.543 113 P HA -0.133 nan 4.420 nan 0.000 0.218 113 P C 0.615 177.952 177.300 0.062 0.000 1.149 113 P CA 1.126 64.261 63.100 0.059 0.000 0.817 113 P CB 0.528 32.252 31.700 0.040 0.000 0.785 114 E N -0.381 119.865 120.200 0.077 0.000 2.150 114 E HA -0.084 4.266 4.350 0.000 0.000 0.193 114 E C 2.179 178.803 176.600 0.040 0.000 0.985 114 E CA 1.209 57.635 56.400 0.044 0.000 0.814 114 E CB -0.688 29.028 29.700 0.026 0.000 0.752 114 E HN 0.195 nan 8.360 nan 0.000 0.466 115 S N 0.471 116.210 115.700 0.066 0.000 2.371 115 S HA -0.086 4.384 4.470 0.000 0.000 0.224 115 S C 1.790 176.419 174.600 0.047 0.000 1.029 115 S CA 0.609 58.843 58.200 0.056 0.000 0.978 115 S CB -0.234 63.021 63.200 0.091 0.000 0.833 115 S HN 0.163 nan 8.310 nan 0.000 0.466 116 L N 1.824 123.078 121.223 0.051 0.000 2.046 116 L HA 0.004 4.344 4.340 0.000 0.000 0.208 116 L C 2.035 178.919 176.870 0.023 0.000 1.077 116 L CA 1.413 56.275 54.840 0.036 0.000 0.747 116 L CB -0.734 41.344 42.059 0.031 0.000 0.896 116 L HN 0.294 nan 8.230 nan 0.000 0.432 117 L N -0.255 120.981 121.223 0.021 0.000 2.083 117 L HA -0.054 4.287 4.340 0.000 0.000 0.209 117 L C 2.460 179.328 176.870 -0.003 0.000 1.083 117 L CA 1.996 56.841 54.840 0.008 0.000 0.752 117 L CB -0.981 41.086 42.059 0.012 0.000 0.899 117 L HN 0.264 nan 8.230 nan 0.000 0.433 118 A N -0.460 122.363 122.820 0.005 0.000 1.902 118 A HA -0.237 4.083 4.320 0.000 0.000 0.217 118 A C 2.351 179.935 177.584 -0.000 0.000 1.181 118 A CA 1.865 53.903 52.037 0.001 0.000 0.623 118 A CB -0.602 18.403 19.000 0.010 0.000 0.818 118 A HN 0.434 nan 8.150 nan 0.000 0.443 119 K N -0.338 120.068 120.400 0.010 0.000 2.097 119 K HA -0.074 4.246 4.320 0.000 0.000 0.205 119 K C 1.924 178.516 176.600 -0.014 0.000 1.050 119 K CA 2.147 58.440 56.287 0.010 0.000 0.938 119 K CB -0.856 31.661 32.500 0.028 0.000 0.718 119 K HN 0.384 nan 8.250 nan 0.000 0.442 120 T N 0.524 115.064 114.554 -0.023 0.000 2.684 120 T HA -0.127 4.223 4.350 0.000 0.000 0.267 120 T C 1.811 176.453 174.700 -0.096 0.000 1.036 120 T CA 1.722 63.787 62.100 -0.060 0.000 1.148 120 T CB -0.197 68.640 68.868 -0.051 0.000 0.863 120 T HN 0.295 nan 8.240 nan 0.000 0.436 121 R N 0.774 121.229 120.500 -0.076 0.000 2.092 121 R HA 0.100 4.441 4.340 0.000 0.000 0.231 121 R C 2.798 179.055 176.300 -0.072 0.000 1.119 121 R CA 1.080 57.130 56.100 -0.084 0.000 0.970 121 R CB -0.416 29.849 30.300 -0.059 0.000 0.864 121 R HN 0.353 nan 8.270 nan 0.000 0.440 122 A N 1.262 124.054 122.820 -0.047 0.000 1.902 122 A HA -0.149 4.171 4.320 0.000 0.000 0.217 122 A C 2.137 179.686 177.584 -0.059 0.000 1.181 122 A CA 1.230 53.243 52.037 -0.040 0.000 0.623 122 A CB -0.567 18.426 19.000 -0.011 0.000 0.818 122 A HN 0.184 nan 8.150 nan 0.000 0.443 123 L N -0.187 120.997 121.223 -0.066 0.000 2.083 123 L HA -0.216 4.124 4.340 0.000 0.000 0.209 123 L C 2.287 179.094 176.870 -0.104 0.000 1.083 123 L CA 1.220 56.013 54.840 -0.079 0.000 0.752 123 L CB -0.654 41.360 42.059 -0.075 0.000 0.899 123 L HN 0.376 nan 8.230 nan 0.000 0.433 124 N N 0.018 118.638 118.700 -0.133 0.000 2.142 124 N HA -0.171 4.569 4.740 0.000 0.000 0.186 124 N C 1.742 177.187 175.510 -0.107 0.000 1.023 124 N CA 1.173 54.132 53.050 -0.152 0.000 0.852 124 N CB -0.118 38.251 38.487 -0.198 0.000 0.998 124 N HN 0.437 nan 8.380 nan 0.000 0.424 125 E N 0.736 120.882 120.200 -0.090 0.000 2.150 125 E HA -0.114 4.236 4.350 0.000 0.000 0.193 125 E C 1.320 177.877 176.600 -0.071 0.000 0.985 125 E CA 0.646 57.002 56.400 -0.073 0.000 0.814 125 E CB 0.001 29.663 29.700 -0.063 0.000 0.752 125 E HN 0.443 nan 8.360 nan 0.000 0.466 126 E N -1.033 119.121 120.200 -0.075 0.000 2.347 126 E HA -0.065 4.285 4.350 0.000 0.000 0.196 126 E C 1.151 177.710 176.600 -0.068 0.000 1.008 126 E CA 0.630 56.985 56.400 -0.074 0.000 0.852 126 E CB 0.369 30.024 29.700 -0.076 0.000 0.783 126 E HN 0.376 nan 8.360 nan 0.000 0.505 127 G N 0.394 109.153 108.800 -0.069 0.000 2.551 127 G HA2 -0.159 3.801 3.960 0.000 0.000 0.186 127 G HA3 -0.159 3.801 3.960 0.000 0.000 0.186 127 G C 0.365 175.233 174.900 -0.055 0.000 1.002 127 G CA 0.039 45.105 45.100 -0.057 0.000 0.723 127 G HN 0.250 nan 8.290 nan 0.000 0.481 128 I N -1.043 119.485 120.570 -0.070 0.000 3.830 128 I HA 0.896 5.066 4.170 0.000 0.000 0.272 128 I C 0.007 176.061 176.117 -0.104 0.000 1.333 128 I CA -1.155 60.106 61.300 -0.064 0.000 1.006 128 I CB 1.676 39.642 38.000 -0.057 0.000 1.472 128 I HN -0.055 nan 8.210 nan 0.000 0.604 129 S N 0.917 116.556 115.700 -0.101 0.000 2.519 129 S HA 0.814 5.284 4.470 0.000 0.000 0.309 129 S C -0.632 173.775 174.600 -0.322 0.000 1.100 129 S CA -0.574 57.473 58.200 -0.255 0.000 1.059 129 S CB 1.455 64.598 63.200 -0.094 0.000 1.008 129 S HN 0.881 nan 8.310 nan 0.000 0.478 130 A N 3.278 125.729 122.820 -0.616 0.000 2.449 130 A HA 0.854 5.174 4.320 0.000 0.000 0.302 130 A C -1.309 175.908 177.584 -0.612 0.000 1.048 130 A CA -0.749 51.056 52.037 -0.387 0.000 0.708 130 A CB 1.295 20.175 19.000 -0.201 0.000 1.274 130 A HN 0.786 nan 8.150 nan 0.000 0.410 131 W N 0.809 122.114 121.300 0.007 0.000 3.055 131 W HA 0.723 5.383 4.660 0.000 0.000 0.340 131 W C -0.207 176.309 176.519 -0.004 0.000 1.180 131 W CA -0.523 56.824 57.345 0.003 0.000 1.077 131 W CB 2.016 31.479 29.460 0.006 0.000 1.479 131 W HN 0.929 nan 8.180 nan 0.000 0.593 132 M N 0.300 120.043 119.600 0.237 0.000 2.683 132 M HA 0.697 5.177 4.480 0.000 0.000 0.274 132 M C -2.117 174.232 176.300 0.081 0.000 1.272 132 M CA -0.956 54.411 55.300 0.112 0.000 0.833 132 M CB 2.544 35.179 32.600 0.058 0.000 1.708 132 M HN 0.234 nan 8.290 nan 0.000 0.463 133 L N 0.903 122.141 121.223 0.024 0.000 2.329 133 L HA 0.582 4.922 4.340 0.000 0.000 0.279 133 L C 0.215 177.082 176.870 -0.004 0.000 1.014 133 L CA -0.757 54.082 54.840 -0.000 0.000 0.814 133 L CB 1.984 44.019 42.059 -0.040 0.000 1.257 133 L HN 0.904 nan 8.230 nan 0.000 0.424 134 T N 1.177 115.730 114.554 -0.001 0.000 2.754 134 T HA 0.607 4.957 4.350 0.000 0.000 0.286 134 T C 0.413 175.109 174.700 -0.006 0.000 0.997 134 T CA 0.850 62.951 62.100 0.002 0.000 0.982 134 T CB 0.990 69.862 68.868 0.008 0.000 1.027 134 T HN 0.983 nan 8.240 nan 0.000 0.529 135 G N 0.286 109.089 108.800 0.005 0.000 2.693 135 G HA2 0.397 4.357 3.960 0.000 0.000 0.226 135 G HA3 0.397 4.357 3.960 0.000 0.000 0.226 135 G C -0.211 174.702 174.900 0.022 0.000 1.354 135 G CA -0.311 44.798 45.100 0.015 0.000 0.873 135 G HN 1.704 nan 8.290 nan 0.000 0.562 136 A N -3.569 119.285 122.820 0.055 0.000 2.809 136 A HA 0.714 5.034 4.320 0.000 0.000 0.310 136 A C 0.561 178.264 177.584 0.198 0.000 1.138 136 A CA 0.629 52.723 52.037 0.094 0.000 0.610 136 A CB -0.534 18.488 19.000 0.037 0.000 1.432 136 A HN 1.512 nan 8.150 nan 0.000 0.597 137 Y N 1.084 121.380 120.300 -0.007 0.000 2.207 137 Y HA -0.088 4.462 4.550 0.000 0.000 0.287 137 Y C 1.512 177.407 175.900 -0.008 0.000 1.156 137 Y CA 1.492 59.576 58.100 -0.027 0.000 1.182 137 Y CB -0.743 37.669 38.460 -0.079 0.000 0.979 137 Y HN 0.601 nan 8.280 nan 0.000 0.521 138 H N 0.760 119.898 119.070 0.112 0.000 3.034 138 H HA 0.209 4.765 4.556 0.000 0.000 0.324 138 H C -0.899 174.441 175.328 0.021 0.000 1.015 138 H CA 0.476 56.550 56.048 0.043 0.000 1.429 138 H CB 0.528 30.293 29.762 0.004 0.000 1.429 138 H HN -0.144 nan 8.280 nan 0.000 0.585 139 V N 8.601 128.281 119.914 -0.390 0.000 2.577 139 V HA 0.204 4.324 4.120 0.000 0.000 0.303 139 V C -2.104 173.776 176.094 -0.356 0.000 1.042 139 V CA -1.638 60.542 62.300 -0.201 0.000 0.872 139 V CB 1.862 33.611 31.823 -0.123 0.000 0.998 139 V HN 0.754 nan 8.190 nan 0.000 0.423 140 P HA 0.180 nan 4.420 nan 0.000 0.269 140 P C -0.126 177.306 177.300 0.220 0.000 1.209 140 P CA 0.042 63.214 63.100 0.119 0.000 0.776 140 P CB 0.374 32.180 31.700 0.176 0.000 0.876 141 S N 2.439 118.215 115.700 0.128 0.000 2.572 141 S HA 0.157 4.628 4.470 0.000 0.000 0.279 141 S C 0.401 175.056 174.600 0.091 0.000 1.341 141 S CA -0.438 57.829 58.200 0.112 0.000 1.043 141 S CB 0.107 63.335 63.200 0.047 0.000 0.887 141 S HN 0.286 nan 8.310 nan 0.000 0.516 142 R N 1.949 122.485 120.500 0.061 0.000 2.202 142 R HA 0.381 4.721 4.340 0.000 0.000 0.334 142 R C 0.411 176.722 176.300 0.018 0.000 1.036 142 R CA -0.290 55.817 56.100 0.013 0.000 0.878 142 R CB 0.756 31.032 30.300 -0.041 0.000 1.067 142 R HN 0.806 nan 8.270 nan 0.000 0.457 143 T N -1.429 113.138 114.554 0.023 0.000 2.927 143 T HA 0.432 4.782 4.350 0.000 0.000 0.286 143 T C 1.319 176.035 174.700 0.027 0.000 1.040 143 T CA -0.928 61.186 62.100 0.024 0.000 1.010 143 T CB 1.083 69.965 68.868 0.022 0.000 1.177 143 T HN 0.341 nan 8.240 nan 0.000 0.546 144 I N 0.732 121.317 120.570 0.026 0.000 2.277 144 I HA -0.027 4.143 4.170 0.000 0.000 0.243 144 I C 2.670 178.800 176.117 0.021 0.000 1.094 144 I CA 1.416 62.732 61.300 0.027 0.000 1.393 144 I CB -0.304 37.711 38.000 0.025 0.000 1.078 144 I HN 0.925 nan 8.210 nan 0.000 0.417 145 T N -2.523 112.042 114.554 0.019 0.000 3.086 145 T HA 0.366 4.717 4.350 0.000 0.000 0.250 145 T C 1.406 176.116 174.700 0.017 0.000 1.074 145 T CA 0.452 62.562 62.100 0.017 0.000 0.988 145 T CB 0.721 69.598 68.868 0.015 0.000 0.988 145 T HN 0.536 nan 8.240 nan 0.000 0.530 146 G N 0.776 109.588 108.800 0.020 0.000 2.195 146 G HA2 -0.140 3.820 3.960 0.000 0.000 0.224 146 G HA3 -0.140 3.820 3.960 0.000 0.000 0.224 146 G C 0.146 175.060 174.900 0.024 0.000 0.990 146 G CA 0.205 45.318 45.100 0.022 0.000 0.639 146 G HN 1.581 nan 8.290 nan 0.000 0.514 147 S N -1.185 114.527 115.700 0.020 0.000 2.546 147 S HA 0.629 5.099 4.470 0.000 0.000 0.272 147 S C 0.977 175.584 174.600 0.013 0.000 1.140 147 S CA 0.376 58.587 58.200 0.018 0.000 0.920 147 S CB 1.907 65.117 63.200 0.017 0.000 1.083 147 S HN 0.856 nan 8.310 nan 0.000 0.476 148 V N 3.270 123.189 119.914 0.008 0.000 2.295 148 V HA -0.127 3.993 4.120 0.000 0.000 0.246 148 V C 2.704 178.796 176.094 -0.002 0.000 1.049 148 V CA 2.525 64.825 62.300 0.000 0.000 1.024 148 V CB -0.928 30.889 31.823 -0.010 0.000 0.648 148 V HN 1.043 nan 8.190 nan 0.000 0.447 149 E N 0.135 120.334 120.200 -0.002 0.000 2.058 149 E HA -0.309 4.041 4.350 0.000 0.000 0.194 149 E C 2.324 178.926 176.600 0.003 0.000 0.997 149 E CA 1.857 58.256 56.400 -0.002 0.000 0.801 149 E CB -0.124 29.576 29.700 0.000 0.000 0.746 149 E HN 0.541 nan 8.360 nan 0.000 0.450 150 K N 0.099 120.504 120.400 0.007 0.000 2.057 150 K HA -0.174 4.146 4.320 0.000 0.000 0.206 150 K C 1.699 178.306 176.600 0.011 0.000 1.050 150 K CA 1.783 58.075 56.287 0.009 0.000 0.935 150 K CB 0.025 32.532 32.500 0.011 0.000 0.715 150 K HN 0.077 nan 8.250 nan 0.000 0.439 151 D N 0.020 120.427 120.400 0.012 0.000 2.104 151 D HA -0.157 4.483 4.640 0.000 0.000 0.194 151 D C 1.815 178.125 176.300 0.016 0.000 0.994 151 D CA 1.268 55.277 54.000 0.015 0.000 0.830 151 D CB -0.129 40.679 40.800 0.014 0.000 0.959 151 D HN 0.004 nan 8.370 nan 0.000 0.452 152 V N 0.804 120.723 119.914 0.009 0.000 2.427 152 V HA -0.183 3.937 4.120 0.000 0.000 0.248 152 V C 2.365 178.465 176.094 0.010 0.000 1.051 152 V CA 1.661 63.966 62.300 0.008 0.000 1.048 152 V CB -0.771 31.048 31.823 -0.006 0.000 0.666 152 V HN 0.196 nan 8.190 nan 0.000 0.456 153 A N 0.706 123.531 122.820 0.008 0.000 1.873 153 A HA -0.097 4.223 4.320 0.000 0.000 0.215 153 A C 2.147 179.740 177.584 0.015 0.000 1.186 153 A CA 2.036 54.078 52.037 0.009 0.000 0.616 153 A CB -0.379 18.625 19.000 0.006 0.000 0.823 153 A HN 0.702 nan 8.150 nan 0.000 0.442 154 I N -4.066 116.514 120.570 0.017 0.000 4.035 154 I HA 0.323 4.493 4.170 0.000 0.000 0.321 154 I C -0.384 175.746 176.117 0.023 0.000 1.289 154 I CA -0.210 61.101 61.300 0.018 0.000 1.236 154 I CB 0.332 38.340 38.000 0.014 0.000 1.076 154 I HN -0.098 nan 8.210 nan 0.000 0.418 155 I N 4.693 125.279 120.570 0.027 0.000 2.308 155 I HA 0.047 4.217 4.170 0.000 0.000 0.293 155 I C 1.045 177.190 176.117 0.047 0.000 1.078 155 I CA -0.053 61.265 61.300 0.031 0.000 1.292 155 I CB 0.368 38.386 38.000 0.029 0.000 1.423 155 I HN 0.350 nan 8.210 nan 0.000 0.493 156 D N 7.261 127.687 120.400 0.045 0.000 2.157 156 D HA -0.282 4.359 4.640 0.000 0.000 0.191 156 D C 1.300 177.671 176.300 0.118 0.000 1.004 156 D CA 1.681 55.722 54.000 0.067 0.000 0.854 156 D CB -0.013 40.814 40.800 0.046 0.000 0.936 156 D HN 0.333 nan 8.370 nan 0.000 0.446 157 R N 0.220 120.773 120.500 0.088 0.000 2.276 157 R HA 0.184 4.524 4.340 0.000 0.000 0.203 157 R C 0.293 176.724 176.300 0.218 0.000 1.017 157 R CA -0.172 56.005 56.100 0.129 0.000 1.010 157 R CB -0.740 29.552 30.300 -0.014 0.000 0.900 157 R HN 0.219 nan 8.270 nan 0.000 0.469 158 V N 3.350 123.347 119.914 0.138 0.000 2.488 158 V HA 0.083 4.203 4.120 0.000 0.000 0.277 158 V C 1.642 177.796 176.094 0.100 0.000 1.046 158 V CA 0.004 62.367 62.300 0.105 0.000 0.986 158 V CB 1.024 32.881 31.823 0.056 0.000 0.989 158 V HN 0.216 nan 8.190 nan 0.000 0.475 159 I N 1.743 122.359 120.570 0.077 0.000 4.139 159 I HA 0.721 4.891 4.170 0.000 0.000 0.335 159 I C 0.694 176.794 176.117 -0.029 0.000 1.327 159 I CA 0.334 61.635 61.300 0.003 0.000 1.112 159 I CB 0.643 38.604 38.000 -0.065 0.000 1.058 159 I HN 0.656 nan 8.210 nan 0.000 0.396 160 G N 0.579 109.371 108.800 -0.013 0.000 2.348 160 G HA2 0.447 4.407 3.960 0.000 0.000 0.296 160 G HA3 0.447 4.407 3.960 0.000 0.000 0.296 160 G C -1.900 172.979 174.900 -0.033 0.000 1.258 160 G CA 0.144 45.225 45.100 -0.032 0.000 0.868 160 G HN 0.011 nan 8.290 nan 0.000 0.488 164 A N 1.056 123.821 122.820 -0.091 0.000 2.371 164 A HA 0.966 5.286 4.320 0.000 0.000 0.311 164 A C -0.677 176.893 177.584 -0.024 0.000 1.068 164 A CA -0.302 51.626 52.037 -0.181 0.000 0.744 164 A CB 0.928 19.521 19.000 -0.678 0.000 1.239 164 A HN 2.140 nan 8.150 nan 0.000 0.435 165 I N -1.834 118.764 120.570 0.046 0.000 2.969 165 I HA 0.700 4.870 4.170 0.000 0.000 0.307 165 I C 0.163 176.291 176.117 0.018 0.000 1.149 165 I CA -0.851 60.475 61.300 0.043 0.000 1.008 165 I CB 2.043 40.087 38.000 0.073 0.000 1.232 165 I HN 0.634 nan 8.210 nan 0.000 0.435 166 S N 1.275 116.980 115.700 0.009 0.000 3.559 166 S HA -0.202 4.268 4.470 0.000 0.000 0.369 166 S C -0.415 174.207 174.600 0.037 0.000 0.987 166 S CA 1.357 59.564 58.200 0.011 0.000 1.187 166 S CB -1.600 61.590 63.200 -0.018 0.000 0.914 166 S HN 0.969 nan 8.310 nan 0.000 0.480 167 D N -0.859 119.570 120.400 0.050 0.000 2.947 167 D HA 0.260 4.901 4.640 0.000 0.000 0.224 167 D C 0.774 177.105 176.300 0.052 0.000 1.230 167 D CA -0.605 53.442 54.000 0.079 0.000 0.871 167 D CB 0.992 41.845 40.800 0.088 0.000 1.671 167 D HN 0.415 nan 8.370 nan 0.000 0.507 168 H N 1.881 120.992 119.070 0.069 0.000 2.560 168 H HA 0.080 4.636 4.556 0.000 0.000 0.283 168 H C 0.756 176.128 175.328 0.073 0.000 1.028 168 H CA 1.046 57.129 56.048 0.058 0.000 1.221 168 H CB 0.127 29.918 29.762 0.047 0.000 1.363 168 H HN 0.117 nan 8.280 nan 0.000 0.594 169 R N 0.813 121.106 120.500 -0.345 0.000 2.509 169 R HA 0.154 4.495 4.340 0.000 0.000 0.300 169 R C 0.273 176.595 176.300 0.037 0.000 0.985 169 R CA 0.318 56.324 56.100 -0.156 0.000 1.092 169 R CB 0.763 30.986 30.300 -0.128 0.000 1.237 169 R HN 0.388 nan 8.270 nan 0.000 0.546 170 S N -0.296 115.401 115.700 -0.005 0.000 2.617 170 S HA 0.282 4.752 4.470 0.000 0.000 0.259 170 S C 1.078 175.669 174.600 -0.015 0.000 1.301 170 S CA -0.247 57.951 58.200 -0.002 0.000 0.984 170 S CB 1.500 64.686 63.200 -0.022 0.000 0.954 170 S HN 0.183 nan 8.310 nan 0.000 0.572 171 A N 0.093 122.864 122.820 -0.081 0.000 2.379 171 A HA 0.656 4.976 4.320 0.000 0.000 0.236 171 A C 1.245 178.748 177.584 -0.135 0.000 1.272 171 A CA 0.260 52.194 52.037 -0.172 0.000 0.886 171 A CB -1.542 17.157 19.000 -0.501 0.000 0.962 171 A HN 2.311 nan 8.150 nan 0.000 0.504 172 A N 0.109 122.885 122.820 -0.073 0.000 2.739 172 A HA -0.085 4.235 4.320 0.000 0.000 0.296 172 A C -1.434 176.111 177.584 -0.065 0.000 1.488 172 A CA 0.399 52.408 52.037 -0.047 0.000 0.746 172 A CB -2.313 16.669 19.000 -0.030 0.000 1.047 172 A HN 0.540 nan 8.150 nan 0.000 0.477 173 P HA 0.408 nan 4.420 nan 0.000 0.269 173 P C -0.165 177.146 177.300 0.019 0.000 1.209 173 P CA 0.377 63.441 63.100 -0.060 0.000 0.776 173 P CB 0.590 32.277 31.700 -0.022 0.000 0.876 174 D N 0.573 121.022 120.400 0.083 0.000 2.387 174 D HA 0.023 4.663 4.640 0.000 0.000 0.255 174 D C 1.137 177.534 176.300 0.162 0.000 1.081 174 D CA -0.944 53.141 54.000 0.141 0.000 0.994 174 D CB 0.446 41.362 40.800 0.194 0.000 1.127 174 D HN 0.080 nan 8.370 nan 0.000 0.513 175 V N 0.777 120.775 119.914 0.140 0.000 2.282 175 V HA -0.279 3.841 4.120 0.000 0.000 0.249 175 V C 1.950 178.118 176.094 0.122 0.000 1.057 175 V CA 1.958 64.330 62.300 0.119 0.000 1.032 175 V CB -1.026 30.860 31.823 0.104 0.000 0.645 175 V HN 0.637 nan 8.190 nan 0.000 0.447 176 Y N 1.084 121.418 120.300 0.056 0.000 2.128 176 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 176 Y C 2.355 178.220 175.900 -0.058 0.000 1.154 176 Y CA 2.456 60.546 58.100 -0.018 0.000 1.149 176 Y CB -0.764 37.651 38.460 -0.074 0.000 0.976 176 Y HN 0.592 nan 8.280 nan 0.000 0.505 177 H N -0.471 118.474 119.070 -0.209 0.000 2.321 177 H HA -0.146 4.410 4.556 0.000 0.000 0.300 177 H C 2.345 177.546 175.328 -0.212 0.000 1.087 177 H CA 2.190 58.082 56.048 -0.259 0.000 1.319 177 H CB -0.457 29.262 29.762 -0.070 0.000 1.379 177 H HN 0.329 nan 8.280 nan 0.000 0.501 178 L N -0.352 120.880 121.223 0.015 0.000 2.056 178 L HA -0.159 4.181 4.340 0.000 0.000 0.207 178 L C 2.695 179.555 176.870 -0.018 0.000 1.078 178 L CA 0.919 55.777 54.840 0.030 0.000 0.749 178 L CB -0.506 41.620 42.059 0.111 0.000 0.901 178 L HN 0.360 nan 8.230 nan 0.000 0.433 179 A N 0.476 123.259 122.820 -0.061 0.000 1.873 179 A HA -0.272 4.049 4.320 0.000 0.000 0.215 179 A C 2.011 179.518 177.584 -0.129 0.000 1.186 179 A CA 2.152 54.159 52.037 -0.050 0.000 0.616 179 A CB -0.836 18.158 19.000 -0.009 0.000 0.823 179 A HN 0.529 nan 8.150 nan 0.000 0.442 180 N N -0.569 117.929 118.700 -0.336 0.000 2.120 180 N HA -0.199 4.541 4.740 0.000 0.000 0.188 180 N C 1.818 177.228 175.510 -0.167 0.000 1.024 180 N CA 2.061 54.917 53.050 -0.323 0.000 0.852 180 N CB -0.335 37.755 38.487 -0.662 0.000 1.003 180 N HN 0.529 nan 8.380 nan 0.000 0.424 181 M N -0.299 119.213 119.600 -0.147 0.000 2.117 181 M HA -0.102 4.378 4.480 0.000 0.000 0.262 181 M C 1.951 178.214 176.300 -0.062 0.000 1.065 181 M CA 1.849 57.100 55.300 -0.082 0.000 1.114 181 M CB -0.202 32.358 32.600 -0.067 0.000 1.361 181 M HN 0.319 nan 8.290 nan 0.000 0.408 182 A N 0.213 123.006 122.820 -0.044 0.000 1.898 182 A HA 0.002 4.322 4.320 0.000 0.000 0.216 182 A C 2.304 179.882 177.584 -0.010 0.000 1.181 182 A CA 1.731 53.759 52.037 -0.015 0.000 0.620 182 A CB -1.117 17.917 19.000 0.058 0.000 0.819 182 A HN 0.669 nan 8.150 nan 0.000 0.442 183 A N -0.279 122.532 122.820 -0.016 0.000 1.933 183 A HA -0.173 4.148 4.320 0.000 0.000 0.218 183 A C 1.951 179.526 177.584 -0.014 0.000 1.175 183 A CA 1.603 53.634 52.037 -0.009 0.000 0.628 183 A CB -0.463 18.532 19.000 -0.008 0.000 0.814 183 A HN 0.618 nan 8.150 nan 0.000 0.444 184 E N -0.645 119.540 120.200 -0.025 0.000 2.072 184 E HA -0.137 4.213 4.350 0.000 0.000 0.191 184 E C 2.308 178.896 176.600 -0.020 0.000 0.985 184 E CA 1.160 57.548 56.400 -0.020 0.000 0.801 184 E CB -0.207 29.479 29.700 -0.024 0.000 0.750 184 E HN 0.591 nan 8.360 nan 0.000 0.452 185 S N 0.620 116.303 115.700 -0.027 0.000 2.356 185 S HA -0.183 4.288 4.470 0.000 0.000 0.223 185 S C 2.042 176.625 174.600 -0.029 0.000 1.032 185 S CA 1.015 59.196 58.200 -0.031 0.000 1.005 185 S CB -0.063 63.110 63.200 -0.044 0.000 0.867 185 S HN 0.102 nan 8.310 nan 0.000 0.449 186 R N 0.888 121.374 120.500 -0.024 0.000 2.082 186 R HA -0.074 4.266 4.340 0.000 0.000 0.234 186 R C 2.216 178.503 176.300 -0.022 0.000 1.136 186 R CA 2.088 58.173 56.100 -0.024 0.000 0.935 186 R CB -1.284 29.010 30.300 -0.010 0.000 0.842 186 R HN 0.431 nan 8.270 nan 0.000 0.430 187 V N 0.286 120.192 119.914 -0.014 0.000 2.295 187 V HA -0.184 3.936 4.120 0.000 0.000 0.246 187 V C 2.511 178.598 176.094 -0.012 0.000 1.049 187 V CA 2.045 64.338 62.300 -0.011 0.000 1.024 187 V CB -1.181 30.639 31.823 -0.005 0.000 0.648 187 V HN 0.609 nan 8.190 nan 0.000 0.447 188 G N -0.021 108.772 108.800 -0.012 0.000 2.442 188 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 188 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 188 G C 1.601 176.492 174.900 -0.015 0.000 1.141 188 G CA 0.991 46.085 45.100 -0.010 0.000 0.763 188 G HN 0.598 nan 8.290 nan 0.000 0.554 189 G N 0.808 109.592 108.800 -0.026 0.000 2.408 189 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 189 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 189 G C 1.794 176.674 174.900 -0.033 0.000 1.150 189 G CA 0.676 45.755 45.100 -0.036 0.000 0.776 189 G HN 0.427 nan 8.290 nan 0.000 0.542 190 L N -0.034 121.172 121.223 -0.029 0.000 2.012 190 L HA -0.069 4.271 4.340 0.000 0.000 0.210 190 L C 2.949 179.809 176.870 -0.016 0.000 1.073 190 L CA 0.807 55.632 54.840 -0.025 0.000 0.748 190 L CB -0.468 41.580 42.059 -0.019 0.000 0.891 190 L HN 0.194 nan 8.230 nan 0.000 0.431 191 L N -0.577 120.639 121.223 -0.011 0.000 2.017 191 L HA -0.130 4.211 4.340 0.000 0.000 0.208 191 L C 2.503 179.371 176.870 -0.002 0.000 1.073 191 L CA 1.516 56.353 54.840 -0.005 0.000 0.745 191 L CB -1.082 40.976 42.059 -0.002 0.000 0.894 191 L HN 0.340 nan 8.230 nan 0.000 0.432 192 G N -1.343 107.455 108.800 -0.003 0.000 2.712 192 G HA2 0.201 4.161 3.960 0.000 0.000 0.212 192 G HA3 0.201 4.161 3.960 0.000 0.000 0.212 192 G C 1.126 176.028 174.900 0.003 0.000 1.142 192 G CA 0.470 45.573 45.100 0.005 0.000 0.789 192 G HN 0.548 nan 8.290 nan 0.000 0.535 193 G N 0.057 108.851 108.800 -0.010 0.000 2.248 193 G HA2 -0.205 3.755 3.960 0.000 0.000 0.263 193 G HA3 -0.205 3.755 3.960 0.000 0.000 0.263 193 G C 0.089 174.969 174.900 -0.034 0.000 1.082 193 G CA 0.157 45.246 45.100 -0.018 0.000 0.863 193 G HN 0.478 nan 8.290 nan 0.000 0.495 194 K N -0.675 119.697 120.400 -0.047 0.000 2.295 194 K HA 0.552 4.872 4.320 0.000 0.000 0.239 194 K C -1.573 174.962 176.600 -0.108 0.000 0.991 194 K CA -1.916 54.325 56.287 -0.076 0.000 0.845 194 K CB 2.042 34.513 32.500 -0.049 0.000 1.197 194 K HN -0.047 nan 8.250 nan 0.000 0.441 195 P HA -0.110 nan 4.420 nan 0.000 0.220 195 P C 0.561 177.764 177.300 -0.161 0.000 1.148 195 P CA 1.156 64.137 63.100 -0.198 0.000 0.803 195 P CB 0.109 31.635 31.700 -0.290 0.000 0.782 196 G N 0.346 109.078 108.800 -0.115 0.000 2.295 196 G HA2 -0.161 3.799 3.960 0.000 0.000 0.287 196 G HA3 -0.161 3.799 3.960 0.000 0.000 0.287 196 G C 0.197 175.049 174.900 -0.081 0.000 1.055 196 G CA 0.185 45.237 45.100 -0.080 0.000 0.922 196 G HN 0.544 nan 8.290 nan 0.000 0.503 197 V N -2.985 116.874 119.914 -0.091 0.000 3.170 197 V HA 0.925 5.045 4.120 0.000 0.000 0.309 197 V C 0.498 176.577 176.094 -0.025 0.000 1.071 197 V CA -0.144 62.129 62.300 -0.045 0.000 1.063 197 V CB 1.861 33.674 31.823 -0.017 0.000 1.123 197 V HN 0.437 nan 8.190 nan 0.000 0.464 198 T N 2.024 116.579 114.554 0.002 0.000 2.809 198 T HA 0.571 4.921 4.350 0.000 0.000 0.284 198 T C -0.527 174.030 174.700 -0.239 0.000 0.992 198 T CA -0.283 61.712 62.100 -0.175 0.000 0.957 198 T CB 1.268 69.986 68.868 -0.251 0.000 0.942 198 T HN 0.681 nan 8.240 nan 0.000 0.439 199 V N 4.502 124.232 119.914 -0.307 0.000 2.394 199 V HA 0.499 4.620 4.120 0.000 0.000 0.282 199 V C -0.795 175.074 176.094 -0.376 0.000 1.031 199 V CA -0.733 61.452 62.300 -0.191 0.000 0.881 199 V CB 0.647 32.434 31.823 -0.060 0.000 0.982 199 V HN 0.782 nan 8.190 nan 0.000 0.451 200 F N 3.416 123.327 119.950 -0.066 0.000 2.361 200 F HA 0.377 4.905 4.527 0.000 0.000 0.364 200 F C 0.415 176.154 175.800 -0.100 0.000 1.117 200 F CA -0.688 57.260 58.000 -0.087 0.000 1.071 200 F CB 0.652 39.562 39.000 -0.149 0.000 1.188 200 F HN 0.626 nan 8.300 nan 0.000 0.464 201 H N 4.398 123.464 119.070 -0.006 0.000 2.899 201 H HA 0.303 4.859 4.556 0.000 0.000 0.303 201 H C -0.520 174.807 175.328 -0.001 0.000 1.042 201 H CA -0.472 55.569 56.048 -0.012 0.000 1.479 201 H CB 0.567 30.225 29.762 -0.173 0.000 1.493 201 H HN 0.372 nan 8.280 nan 0.000 0.534 202 M N 4.749 124.110 119.600 -0.399 0.000 2.318 202 M HA 0.307 4.787 4.480 0.000 0.000 0.347 202 M C 0.874 176.933 176.300 -0.402 0.000 1.175 202 M CA -0.312 54.819 55.300 -0.282 0.000 1.075 202 M CB 1.426 33.922 32.600 -0.173 0.000 1.614 202 M HN 0.867 nan 8.290 nan 0.000 0.456 203 G N 0.969 109.689 108.800 -0.134 0.000 2.671 203 G HA2 0.403 4.363 3.960 0.000 0.000 0.275 203 G HA3 0.403 4.363 3.960 0.000 0.000 0.275 203 G C -0.333 174.572 174.900 0.007 0.000 1.368 203 G CA -0.386 44.714 45.100 -0.000 0.000 1.044 203 G HN 0.639 nan 8.290 nan 0.000 0.543 204 D N -0.132 120.303 120.400 0.057 0.000 2.427 204 D HA 0.163 4.803 4.640 0.000 0.000 0.224 204 D C 1.062 177.383 176.300 0.034 0.000 1.157 204 D CA 0.029 54.051 54.000 0.036 0.000 0.828 204 D CB 0.527 41.349 40.800 0.037 0.000 0.974 204 D HN 0.214 nan 8.370 nan 0.000 0.498 205 S N 0.320 116.041 115.700 0.036 0.000 2.572 205 S HA 0.038 4.509 4.470 0.000 0.000 0.279 205 S C 1.416 176.025 174.600 0.016 0.000 1.341 205 S CA -0.278 57.940 58.200 0.030 0.000 1.043 205 S CB 1.184 64.403 63.200 0.031 0.000 0.887 205 S HN -0.007 nan 8.310 nan 0.000 0.516 206 K N 2.592 123.002 120.400 0.016 0.000 2.281 206 K HA -0.098 4.222 4.320 0.000 0.000 0.203 206 K C 1.758 178.365 176.600 0.012 0.000 1.046 206 K CA 1.235 57.530 56.287 0.013 0.000 0.938 206 K CB -0.093 32.414 32.500 0.013 0.000 0.737 206 K HN 0.592 nan 8.250 nan 0.000 0.458 207 K N 0.528 120.934 120.400 0.011 0.000 2.283 207 K HA -0.069 4.251 4.320 0.000 0.000 0.202 207 K C 1.183 177.783 176.600 0.000 0.000 1.048 207 K CA 0.607 56.900 56.287 0.010 0.000 0.948 207 K CB -0.151 32.355 32.500 0.010 0.000 0.742 207 K HN 0.208 nan 8.250 nan 0.000 0.458 208 A N 1.044 123.856 122.820 -0.014 0.000 5.395 208 A HA -0.325 3.995 4.320 0.000 0.000 0.324 208 A C 1.122 178.654 177.584 -0.087 0.000 1.813 208 A CA 1.720 53.732 52.037 -0.040 0.000 0.714 208 A CB -1.536 17.454 19.000 -0.018 0.000 1.374 208 A HN 0.230 nan 8.150 nan 0.000 0.390 209 L N -0.041 121.119 121.223 -0.105 0.000 2.610 209 L HA -0.076 4.264 4.340 0.000 0.000 0.232 209 L C 2.392 179.182 176.870 -0.134 0.000 1.149 209 L CA 1.246 55.945 54.840 -0.235 0.000 0.872 209 L CB -0.546 41.314 42.059 -0.332 0.000 0.992 209 L HN 0.782 nan 8.230 nan 0.000 0.447 210 Q N 1.392 121.207 119.800 0.025 0.000 2.096 210 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 210 Q C -0.613 175.401 176.000 0.024 0.000 0.993 210 Q CA 2.265 58.128 55.803 0.100 0.000 0.862 210 Q CB -1.160 27.618 28.738 0.066 0.000 0.915 210 Q HN 0.267 nan 8.270 nan 0.000 0.416 211 P HA -0.138 nan 4.420 nan 0.000 0.218 211 P C 0.959 178.174 177.300 -0.143 0.000 1.148 211 P CA 1.303 64.363 63.100 -0.066 0.000 0.822 211 P CB -0.169 31.494 31.700 -0.062 0.000 0.784 212 I N -2.672 117.694 120.570 -0.340 0.000 2.252 212 I HA -0.244 3.927 4.170 0.000 0.000 0.245 212 I C 2.268 178.236 176.117 -0.249 0.000 1.102 212 I CA 1.508 62.520 61.300 -0.481 0.000 1.385 212 I CB -0.807 36.670 38.000 -0.872 0.000 1.064 212 I HN -0.086 nan 8.210 nan 0.000 0.414 213 Y N 1.353 121.614 120.300 -0.065 0.000 2.200 213 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 213 Y C 2.377 178.278 175.900 0.002 0.000 1.137 213 Y CA 1.092 59.191 58.100 -0.001 0.000 1.163 213 Y CB -0.724 37.738 38.460 0.004 0.000 0.988 213 Y HN 0.196 nan 8.280 nan 0.000 0.518 214 D N 0.049 120.528 120.400 0.131 0.000 2.097 214 D HA -0.199 4.442 4.640 0.000 0.000 0.195 214 D C 2.332 178.677 176.300 0.076 0.000 0.989 214 D CA 1.105 55.159 54.000 0.090 0.000 0.827 214 D CB -0.744 40.096 40.800 0.067 0.000 0.966 214 D HN 0.319 nan 8.370 nan 0.000 0.456 215 L N 0.377 121.630 121.223 0.051 0.000 2.042 215 L HA -0.187 4.153 4.340 0.000 0.000 0.210 215 L C 2.312 179.222 176.870 0.068 0.000 1.076 215 L CA 1.126 56.000 54.840 0.056 0.000 0.749 215 L CB -0.191 41.896 42.059 0.047 0.000 0.893 215 L HN 0.017 nan 8.230 nan 0.000 0.432 216 L N -0.420 120.847 121.223 0.074 0.000 2.083 216 L HA -0.201 4.139 4.340 0.000 0.000 0.209 216 L C 2.637 179.556 176.870 0.082 0.000 1.083 216 L CA 0.967 55.860 54.840 0.088 0.000 0.752 216 L CB -0.565 41.567 42.059 0.121 0.000 0.899 216 L HN 0.308 nan 8.230 nan 0.000 0.433 217 E N 0.087 120.339 120.200 0.087 0.000 2.268 217 E HA -0.106 4.244 4.350 0.000 0.000 0.195 217 E C 1.031 177.668 176.600 0.062 0.000 0.995 217 E CA 0.773 57.215 56.400 0.070 0.000 0.836 217 E CB -0.013 29.728 29.700 0.069 0.000 0.763 217 E HN 0.509 nan 8.360 nan 0.000 0.491 218 N N -0.224 118.517 118.700 0.068 0.000 2.273 218 N HA 0.075 4.815 4.740 0.000 0.000 0.231 218 N C 0.050 175.602 175.510 0.071 0.000 1.134 218 N CA 0.283 53.376 53.050 0.072 0.000 0.856 218 N CB 0.515 39.054 38.487 0.087 0.000 1.068 218 N HN 0.180 nan 8.380 nan 0.000 0.510 219 C N -2.405 116.931 119.300 0.060 0.000 3.233 219 C HA 0.353 4.813 4.460 0.000 0.000 0.358 219 C C -0.982 174.035 174.990 0.046 0.000 1.461 219 C CA -0.788 58.262 59.018 0.054 0.000 1.180 219 C CB 1.358 29.129 27.740 0.052 0.000 1.604 219 C HN 0.119 nan 8.230 nan 0.000 0.437 220 D N 0.757 121.181 120.400 0.039 0.000 2.623 220 D HA 0.242 4.882 4.640 0.000 0.000 0.252 220 D C -0.004 176.314 176.300 0.030 0.000 1.294 220 D CA 0.265 54.285 54.000 0.032 0.000 0.824 220 D CB 1.421 42.235 40.800 0.024 0.000 1.070 220 D HN 0.456 nan 8.370 nan 0.000 0.487 221 V N 3.069 123.007 119.914 0.039 0.000 2.572 221 V HA 0.092 4.212 4.120 0.000 0.000 0.291 221 V C -1.870 174.250 176.094 0.043 0.000 1.039 221 V CA -0.980 61.344 62.300 0.040 0.000 1.055 221 V CB 0.535 32.392 31.823 0.057 0.000 0.969 221 V HN 0.000 nan 8.190 nan 0.000 0.482 222 P HA 0.132 nan 4.420 nan 0.000 0.268 222 P C 1.047 178.375 177.300 0.046 0.000 1.205 222 P CA -0.008 63.106 63.100 0.023 0.000 0.771 222 P CB 0.635 32.337 31.700 0.004 0.000 0.858 223 I N 2.327 122.914 120.570 0.029 0.000 2.530 223 I HA -0.268 3.902 4.170 0.000 0.000 0.257 223 I C 1.601 177.770 176.117 0.087 0.000 1.179 223 I CA 1.664 62.986 61.300 0.037 0.000 1.440 223 I CB -0.022 37.928 38.000 -0.084 0.000 1.087 223 I HN 0.345 nan 8.210 nan 0.000 0.440 224 S N -0.109 115.629 115.700 0.063 0.000 2.595 224 S HA -0.035 4.435 4.470 0.000 0.000 0.235 224 S C 1.535 176.216 174.600 0.135 0.000 0.974 224 S CA 0.314 58.581 58.200 0.112 0.000 0.942 224 S CB -0.159 63.062 63.200 0.034 0.000 0.766 224 S HN 0.378 nan 8.310 nan 0.000 0.536 225 K N 0.730 121.208 120.400 0.130 0.000 2.355 225 K HA 0.376 4.696 4.320 0.000 0.000 0.198 225 K C -0.025 176.748 176.600 0.288 0.000 1.039 225 K CA 0.057 56.400 56.287 0.093 0.000 1.075 225 K CB 0.241 32.761 32.500 0.033 0.000 0.870 225 K HN 0.451 nan 8.250 nan 0.000 0.540 226 L N 2.228 123.686 121.223 0.392 0.000 2.259 226 L HA 0.352 4.692 4.340 0.000 0.000 0.288 226 L C -0.417 176.739 176.870 0.477 0.000 1.051 226 L CA -0.792 54.349 54.840 0.500 0.000 0.824 226 L CB 0.575 42.886 42.059 0.420 0.000 1.206 226 L HN -0.148 nan 8.230 nan 0.000 0.429 227 L N 7.404 128.891 121.223 0.441 0.000 2.295 227 L HA 0.574 4.914 4.340 0.000 0.000 0.281 227 L C -2.335 174.615 176.870 0.134 0.000 1.018 227 L CA -1.487 53.451 54.840 0.164 0.000 0.841 227 L CB 1.249 43.298 42.059 -0.017 0.000 1.218 227 L HN 0.233 nan 8.230 nan 0.000 0.424 228 P HA 0.235 nan 4.420 nan 0.000 0.285 228 P C -0.851 176.342 177.300 -0.179 0.000 1.259 228 P CA -0.233 62.754 63.100 -0.189 0.000 0.794 228 P CB 1.543 32.955 31.700 -0.480 0.000 0.940 229 T N 1.503 115.934 114.554 -0.206 0.000 2.930 229 T HA 0.398 4.748 4.350 0.000 0.000 0.290 229 T C -0.053 174.406 174.700 -0.401 0.000 1.052 229 T CA -0.126 61.772 62.100 -0.337 0.000 1.017 229 T CB 0.180 68.817 68.868 -0.384 0.000 1.137 229 T HN 0.521 nan 8.240 nan 0.000 0.511 230 H N 0.045 119.042 119.070 -0.121 0.000 2.936 230 H HA -0.138 4.418 4.556 0.000 0.000 0.276 230 H C 1.457 176.734 175.328 -0.085 0.000 1.216 230 H CA 0.878 56.848 56.048 -0.131 0.000 1.132 230 H CB -2.449 27.184 29.762 -0.216 0.000 1.303 230 H HN 0.503 nan 8.280 nan 0.000 0.370 231 V N -0.486 119.446 119.914 0.030 0.000 2.720 231 V HA -0.249 3.871 4.120 0.000 0.000 0.256 231 V C 1.980 178.209 176.094 0.225 0.000 1.082 231 V CA 2.111 64.451 62.300 0.068 0.000 1.101 231 V CB -0.192 31.628 31.823 -0.005 0.000 0.693 231 V HN 0.527 nan 8.190 nan 0.000 0.479 232 N N 2.224 121.032 118.700 0.180 0.000 2.398 232 N HA -0.108 4.632 4.740 0.000 0.000 0.188 232 N C 1.722 177.235 175.510 0.004 0.000 1.122 232 N CA 0.939 54.035 53.050 0.076 0.000 0.866 232 N CB -0.711 37.737 38.487 -0.065 0.000 0.970 232 N HN 0.800 nan 8.380 nan 0.000 0.462 233 R N 0.710 121.228 120.500 0.029 0.000 2.148 233 R HA -0.077 4.263 4.340 0.000 0.000 0.227 233 R C -0.389 175.909 176.300 -0.003 0.000 1.103 233 R CA 1.117 57.213 56.100 -0.006 0.000 0.983 233 R CB -0.508 29.779 30.300 -0.022 0.000 0.874 233 R HN 0.433 nan 8.270 nan 0.000 0.451 234 N N -2.246 116.470 118.700 0.027 0.000 2.367 234 N HA 0.112 4.852 4.740 0.000 0.000 0.278 234 N C 0.074 175.629 175.510 0.076 0.000 1.117 234 N CA -0.723 52.345 53.050 0.030 0.000 0.867 234 N CB 1.891 40.390 38.487 0.020 0.000 1.649 234 N HN -0.213 nan 8.380 nan 0.000 0.479 235 V N 0.931 120.879 119.914 0.057 0.000 2.261 235 V HA -0.053 4.067 4.120 0.000 0.000 0.246 235 V C -0.963 175.213 176.094 0.136 0.000 1.047 235 V CA 1.828 64.188 62.300 0.099 0.000 1.015 235 V CB -1.400 30.455 31.823 0.052 0.000 0.642 235 V HN 0.713 nan 8.190 nan 0.000 0.446 236 P HA -0.137 nan 4.420 nan 0.000 0.217 236 P C 1.915 179.253 177.300 0.063 0.000 1.150 236 P CA 1.177 64.316 63.100 0.065 0.000 0.832 236 P CB -0.099 31.625 31.700 0.039 0.000 0.787 237 L N -1.368 119.894 121.223 0.063 0.000 2.056 237 L HA -0.063 4.277 4.340 0.000 0.000 0.207 237 L C 2.264 179.160 176.870 0.043 0.000 1.078 237 L CA 1.659 56.519 54.840 0.034 0.000 0.749 237 L CB -1.577 40.495 42.059 0.021 0.000 0.901 237 L HN -0.177 nan 8.230 nan 0.000 0.433 238 F N 0.625 120.562 119.950 -0.022 0.000 2.134 238 F HA -0.187 4.340 4.527 0.000 0.000 0.299 238 F C 2.366 178.168 175.800 0.003 0.000 1.097 238 F CA 1.884 59.873 58.000 -0.017 0.000 1.264 238 F CB -0.186 38.804 39.000 -0.016 0.000 1.001 238 F HN 0.176 nan 8.300 nan 0.000 0.479 239 E N 0.239 120.479 120.200 0.066 0.000 2.110 239 E HA -0.243 4.107 4.350 0.000 0.000 0.193 239 E C 2.175 178.734 176.600 -0.068 0.000 0.988 239 E CA 1.432 57.830 56.400 -0.003 0.000 0.804 239 E CB -0.559 29.187 29.700 0.078 0.000 0.745 239 E HN 0.643 nan 8.360 nan 0.000 0.458 240 Q N 0.128 119.908 119.800 -0.032 0.000 2.119 240 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 240 Q C 2.211 178.207 176.000 -0.007 0.000 0.972 240 Q CA 1.200 57.010 55.803 0.012 0.000 0.847 240 Q CB -0.164 28.597 28.738 0.039 0.000 0.903 240 Q HN 0.215 nan 8.270 nan 0.000 0.433 241 A N 1.194 123.931 122.820 -0.137 0.000 1.908 241 A HA -0.169 4.151 4.320 0.000 0.000 0.218 241 A C 2.090 179.596 177.584 -0.130 0.000 1.181 241 A CA 1.086 53.026 52.037 -0.163 0.000 0.627 241 A CB -0.705 18.119 19.000 -0.292 0.000 0.818 241 A HN 0.283 nan 8.150 nan 0.000 0.445 242 L N -0.494 120.551 121.223 -0.295 0.000 2.083 242 L HA -0.235 4.105 4.340 0.000 0.000 0.209 242 L C 2.581 179.417 176.870 -0.056 0.000 1.083 242 L CA 1.797 56.510 54.840 -0.212 0.000 0.752 242 L CB -0.743 41.179 42.059 -0.228 0.000 0.899 242 L HN 0.547 nan 8.230 nan 0.000 0.433 243 E N -0.291 119.908 120.200 -0.001 0.000 2.106 243 E HA -0.241 4.109 4.350 0.000 0.000 0.192 243 E C 2.059 178.723 176.600 0.107 0.000 0.984 243 E CA 1.126 57.556 56.400 0.050 0.000 0.806 243 E CB -0.308 29.432 29.700 0.066 0.000 0.750 243 E HN 0.374 nan 8.360 nan 0.000 0.458 244 F N 2.187 122.151 119.950 0.023 0.000 2.126 244 F HA -0.200 4.328 4.527 0.000 0.000 0.299 244 F C 2.316 178.101 175.800 -0.026 0.000 1.096 244 F CA 1.549 59.562 58.000 0.022 0.000 1.255 244 F CB -0.247 38.694 39.000 -0.098 0.000 0.997 244 F HN -0.028 nan 8.300 nan 0.000 0.479 245 A N 0.473 123.301 122.820 0.013 0.000 1.898 245 A HA -0.156 4.165 4.320 0.000 0.000 0.216 245 A C 2.343 179.860 177.584 -0.113 0.000 1.181 245 A CA 1.483 53.472 52.037 -0.080 0.000 0.620 245 A CB -0.739 18.251 19.000 -0.016 0.000 0.819 245 A HN 0.434 nan 8.150 nan 0.000 0.442 246 R N -0.243 120.215 120.500 -0.070 0.000 2.120 246 R HA -0.097 4.243 4.340 0.000 0.000 0.234 246 R C 1.647 177.898 176.300 -0.082 0.000 1.123 246 R CA 1.546 57.611 56.100 -0.058 0.000 0.975 246 R CB -0.192 30.088 30.300 -0.034 0.000 0.866 246 R HN 0.499 nan 8.270 nan 0.000 0.446 247 K N -1.164 119.164 120.400 -0.120 0.000 2.486 247 K HA 0.032 4.352 4.320 0.000 0.000 0.194 247 K C 1.000 177.489 176.600 -0.184 0.000 1.033 247 K CA 0.692 56.899 56.287 -0.133 0.000 1.004 247 K CB 0.583 33.022 32.500 -0.102 0.000 0.798 247 K HN 0.392 nan 8.250 nan 0.000 0.495 248 G N 0.291 108.958 108.800 -0.222 0.000 2.260 248 G HA2 -0.162 3.798 3.960 0.000 0.000 0.179 248 G HA3 -0.162 3.798 3.960 0.000 0.000 0.179 248 G C 0.370 175.120 174.900 -0.250 0.000 1.002 248 G CA -0.471 44.517 45.100 -0.186 0.000 0.677 248 G HN 0.449 nan 8.290 nan 0.000 0.486 249 G N -0.381 108.102 108.800 -0.528 0.000 2.562 249 G HA2 0.554 4.514 3.960 0.000 0.000 0.275 249 G HA3 0.554 4.514 3.960 0.000 0.000 0.275 249 G C -0.233 174.603 174.900 -0.107 0.000 1.196 249 G CA 0.597 45.374 45.100 -0.539 0.000 0.908 249 G HN 0.478 nan 8.290 nan 0.000 0.524 250 T N 0.653 115.279 114.554 0.120 0.000 2.823 250 T HA 0.521 4.871 4.350 0.000 0.000 0.279 250 T C 0.138 174.857 174.700 0.031 0.000 0.998 250 T CA -0.165 61.952 62.100 0.029 0.000 0.994 250 T CB 1.104 69.932 68.868 -0.067 0.000 0.960 250 T HN 0.580 nan 8.240 nan 0.000 0.448 251 I N -0.139 120.409 120.570 -0.036 0.000 2.569 251 I HA 0.779 4.949 4.170 0.000 0.000 0.296 251 I C -1.216 174.823 176.117 -0.130 0.000 1.028 251 I CA -1.025 60.232 61.300 -0.072 0.000 1.082 251 I CB 2.241 40.214 38.000 -0.045 0.000 1.264 251 I HN 0.411 nan 8.210 nan 0.000 0.429 252 D N 5.798 126.109 120.400 -0.149 0.000 2.344 252 D HA 0.533 5.174 4.640 0.000 0.000 0.239 252 D C -0.824 175.424 176.300 -0.087 0.000 1.064 252 D CA -0.363 53.556 54.000 -0.136 0.000 0.829 252 D CB 1.485 42.184 40.800 -0.168 0.000 1.129 252 D HN 0.541 nan 8.370 nan 0.000 0.506 253 I N 2.901 123.442 120.570 -0.049 0.000 2.385 253 I HA 0.228 4.398 4.170 0.000 0.000 0.294 253 I C 0.219 176.314 176.117 -0.037 0.000 0.988 253 I CA -0.549 60.743 61.300 -0.012 0.000 1.265 253 I CB 1.806 39.810 38.000 0.006 0.000 1.388 253 I HN 0.315 nan 8.210 nan 0.000 0.480 254 T N 3.682 118.228 114.554 -0.013 0.000 2.733 254 T HA 0.065 4.415 4.350 0.000 0.000 0.294 254 T C 1.179 175.856 174.700 -0.039 0.000 0.956 254 T CA -0.532 61.559 62.100 -0.014 0.000 0.987 254 T CB 1.144 70.056 68.868 0.074 0.000 0.920 254 T HN 0.807 nan 8.240 nan 0.000 0.470 255 S N 2.073 117.743 115.700 -0.050 0.000 2.474 255 S HA -0.112 4.359 4.470 0.000 0.000 0.235 255 S C 1.914 176.479 174.600 -0.058 0.000 0.997 255 S CA 0.883 59.045 58.200 -0.063 0.000 0.949 255 S CB -0.353 62.809 63.200 -0.062 0.000 0.766 255 S HN 0.675 nan 8.310 nan 0.000 0.517 256 S N 0.317 115.983 115.700 -0.056 0.000 2.575 256 S HA 0.391 4.861 4.470 0.000 0.000 0.215 256 S C 0.342 174.906 174.600 -0.061 0.000 0.966 256 S CA -0.599 57.563 58.200 -0.063 0.000 0.911 256 S CB -0.562 62.592 63.200 -0.077 0.000 0.780 256 S HN 0.543 nan 8.310 nan 0.000 0.514 257 I N 2.521 123.057 120.570 -0.057 0.000 2.307 257 I HA 0.306 4.477 4.170 0.000 0.000 0.289 257 I C 0.120 176.199 176.117 -0.063 0.000 1.021 257 I CA -0.478 60.786 61.300 -0.059 0.000 1.224 257 I CB 1.417 39.385 38.000 -0.054 0.000 1.376 257 I HN -0.010 nan 8.210 nan 0.000 0.470 258 D N 3.789 124.155 120.400 -0.058 0.000 2.240 258 D HA -0.016 4.624 4.640 0.000 0.000 0.206 258 D C 0.719 176.983 176.300 -0.060 0.000 0.963 258 D CA 1.110 55.076 54.000 -0.056 0.000 0.863 258 D CB 0.564 41.338 40.800 -0.043 0.000 0.973 258 D HN 0.549 nan 8.370 nan 0.000 0.501 259 E N 0.103 120.267 120.200 -0.059 0.000 2.367 259 E HA 0.185 4.535 4.350 0.000 0.000 0.273 259 E C -2.384 174.179 176.600 -0.061 0.000 0.903 259 E CA -1.570 54.794 56.400 -0.059 0.000 0.764 259 E CB 2.815 32.489 29.700 -0.044 0.000 1.252 259 E HN -0.224 nan 8.360 nan 0.000 0.446 260 P HA 0.125 nan 4.420 nan 0.000 0.240 260 P C 0.150 177.383 177.300 -0.113 0.000 1.190 260 P CA 0.119 63.177 63.100 -0.070 0.000 0.781 260 P CB 0.423 32.091 31.700 -0.054 0.000 0.931 261 V N 0.745 120.562 119.914 -0.161 0.000 2.407 261 V HA 0.576 4.696 4.120 0.000 0.000 0.291 261 V C 0.433 176.400 176.094 -0.211 0.000 1.018 261 V CA -1.325 60.814 62.300 -0.268 0.000 0.842 261 V CB 1.148 32.637 31.823 -0.556 0.000 0.996 261 V HN 0.069 nan 8.190 nan 0.000 0.426 262 A N 7.478 130.198 122.820 -0.167 0.000 2.366 262 A HA 0.607 4.928 4.320 0.000 0.000 0.249 262 A C -1.240 176.241 177.584 -0.172 0.000 1.084 262 A CA -1.031 50.929 52.037 -0.128 0.000 0.794 262 A CB 0.146 19.103 19.000 -0.071 0.000 1.034 262 A HN 0.633 nan 8.150 nan 0.000 0.491 263 P HA -0.204 nan 4.420 nan 0.000 0.213 263 P C 1.643 178.798 177.300 -0.242 0.000 1.170 263 P CA 2.594 65.596 63.100 -0.162 0.000 0.898 263 P CB -0.060 31.559 31.700 -0.134 0.000 0.787 264 A N 0.174 122.816 122.820 -0.296 0.000 1.908 264 A HA -0.263 4.057 4.320 0.000 0.000 0.218 264 A C 2.402 179.539 177.584 -0.745 0.000 1.181 264 A CA 2.079 53.793 52.037 -0.539 0.000 0.627 264 A CB -1.521 17.179 19.000 -0.499 0.000 0.818 264 A HN 0.276 nan 8.150 nan 0.000 0.445 265 E N -0.450 119.437 120.200 -0.522 0.000 2.058 265 E HA -0.158 4.192 4.350 0.000 0.000 0.194 265 E C 2.078 178.511 176.600 -0.277 0.000 0.997 265 E CA 1.281 57.473 56.400 -0.346 0.000 0.801 265 E CB -0.511 29.127 29.700 -0.102 0.000 0.746 265 E HN 0.498 nan 8.360 nan 0.000 0.450 266 G N 1.342 109.970 108.800 -0.287 0.000 2.446 266 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 266 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 266 G C 1.626 176.562 174.900 0.060 0.000 1.168 266 G CA 1.037 46.026 45.100 -0.185 0.000 0.771 266 G HN 0.286 nan 8.290 nan 0.000 0.551 267 I N 1.286 121.798 120.570 -0.097 0.000 2.315 267 I HA -0.127 4.043 4.170 0.000 0.000 0.248 267 I C 3.292 179.438 176.117 0.050 0.000 1.117 267 I CA 0.812 62.078 61.300 -0.056 0.000 1.404 267 I CB -0.227 37.635 38.000 -0.230 0.000 1.071 267 I HN 0.248 nan 8.210 nan 0.000 0.419 268 A N 1.240 124.011 122.820 -0.082 0.000 1.883 268 A HA -0.233 4.087 4.320 0.000 0.000 0.217 268 A C 2.367 180.066 177.584 0.192 0.000 1.186 268 A CA 1.686 53.818 52.037 0.159 0.000 0.624 268 A CB -0.611 18.387 19.000 -0.003 0.000 0.822 268 A HN 0.322 nan 8.150 nan 0.000 0.444 269 R N -0.341 120.251 120.500 0.153 0.000 2.105 269 R HA -0.068 4.272 4.340 0.000 0.000 0.239 269 R C 2.423 178.851 176.300 0.213 0.000 1.135 269 R CA 1.216 57.446 56.100 0.217 0.000 0.967 269 R CB -0.531 29.940 30.300 0.286 0.000 0.861 269 R HN 0.522 nan 8.270 nan 0.000 0.442 270 A N 0.692 123.642 122.820 0.217 0.000 1.877 270 A HA -0.130 4.190 4.320 0.000 0.000 0.216 270 A C 2.365 180.007 177.584 0.098 0.000 1.186 270 A CA 1.545 53.659 52.037 0.129 0.000 0.620 270 A CB -0.609 18.460 19.000 0.116 0.000 0.822 270 A HN 0.126 nan 8.150 nan 0.000 0.443 271 V N -0.091 119.900 119.914 0.127 0.000 2.343 271 V HA -0.321 3.799 4.120 0.000 0.000 0.247 271 V C 2.622 178.750 176.094 0.056 0.000 1.051 271 V CA 2.267 64.615 62.300 0.080 0.000 1.036 271 V CB -0.959 30.912 31.823 0.080 0.000 0.654 271 V HN 0.653 nan 8.190 nan 0.000 0.451 272 Q N 0.041 119.892 119.800 0.086 0.000 2.181 272 Q HA -0.160 4.180 4.340 0.000 0.000 0.205 272 Q C 2.142 178.174 176.000 0.053 0.000 0.980 272 Q CA 1.760 57.604 55.803 0.069 0.000 0.862 272 Q CB -0.398 28.397 28.738 0.095 0.000 0.905 272 Q HN 0.670 nan 8.270 nan 0.000 0.429 273 A N -0.149 122.706 122.820 0.059 0.000 2.235 273 A HA 0.274 4.594 4.320 0.000 0.000 0.208 273 A C 1.451 179.047 177.584 0.020 0.000 1.172 273 A CA 0.738 52.798 52.037 0.038 0.000 0.786 273 A CB -0.405 18.614 19.000 0.032 0.000 0.804 273 A HN 0.469 nan 8.150 nan 0.000 0.479 274 G N -1.041 107.771 108.800 0.020 0.000 2.136 274 G HA2 -0.225 3.735 3.960 0.000 0.000 0.242 274 G HA3 -0.225 3.735 3.960 0.000 0.000 0.242 274 G C 0.057 174.960 174.900 0.005 0.000 0.989 274 G CA 0.254 45.359 45.100 0.008 0.000 0.682 274 G HN 0.457 nan 8.290 nan 0.000 0.522 275 I N 2.237 122.813 120.570 0.011 0.000 2.395 275 I HA 0.325 4.495 4.170 0.000 0.000 0.289 275 I C -1.612 174.514 176.117 0.016 0.000 1.023 275 I CA -2.261 59.043 61.300 0.006 0.000 1.350 275 I CB 1.176 39.178 38.000 0.003 0.000 1.409 275 I HN -0.111 nan 8.210 nan 0.000 0.507 276 P HA 0.126 nan 4.420 nan 0.000 0.271 276 P C 0.753 178.072 177.300 0.031 0.000 1.216 276 P CA -0.260 62.850 63.100 0.018 0.000 0.776 276 P CB 0.713 32.420 31.700 0.013 0.000 0.881 277 L N 1.855 123.106 121.223 0.045 0.000 2.263 277 L HA -0.247 4.093 4.340 0.000 0.000 0.216 277 L C 2.238 179.136 176.870 0.048 0.000 1.111 277 L CA 1.669 56.546 54.840 0.062 0.000 0.773 277 L CB -0.775 41.336 42.059 0.086 0.000 0.906 277 L HN 0.435 nan 8.230 nan 0.000 0.439 278 A N -0.202 122.644 122.820 0.044 0.000 2.125 278 A HA -0.141 4.179 4.320 0.000 0.000 0.219 278 A C 2.097 179.710 177.584 0.049 0.000 1.156 278 A CA 1.153 53.219 52.037 0.048 0.000 0.671 278 A CB -0.310 18.717 19.000 0.045 0.000 0.794 278 A HN 0.384 nan 8.150 nan 0.000 0.459 279 R N -0.802 119.717 120.500 0.032 0.000 2.507 279 R HA 0.270 4.611 4.340 0.000 0.000 0.298 279 R C -1.035 175.258 176.300 -0.011 0.000 0.999 279 R CA 0.048 56.159 56.100 0.019 0.000 1.082 279 R CB 0.632 30.938 30.300 0.010 0.000 1.246 279 R HN 0.252 nan 8.270 nan 0.000 0.553 280 V N 1.398 121.308 119.914 -0.007 0.000 2.443 280 V HA 0.263 4.383 4.120 0.000 0.000 0.293 280 V C 0.153 176.225 176.094 -0.037 0.000 1.021 280 V CA -0.723 61.565 62.300 -0.021 0.000 0.848 280 V CB 1.789 33.619 31.823 0.012 0.000 0.998 280 V HN 0.231 nan 8.190 nan 0.000 0.424 281 T N 2.695 117.203 114.554 -0.077 0.000 2.924 281 T HA 0.867 5.217 4.350 0.000 0.000 0.291 281 T C -1.051 173.605 174.700 -0.074 0.000 1.045 281 T CA -0.826 61.229 62.100 -0.075 0.000 1.015 281 T CB 2.172 70.973 68.868 -0.112 0.000 1.103 281 T HN 0.430 nan 8.240 nan 0.000 0.496 282 L N 2.075 123.257 121.223 -0.069 0.000 2.381 282 L HA 0.769 5.109 4.340 0.000 0.000 0.274 282 L C -0.407 176.437 176.870 -0.044 0.000 0.988 282 L CA -0.046 54.749 54.840 -0.075 0.000 0.824 282 L CB 2.050 44.039 42.059 -0.117 0.000 1.263 282 L HN 1.143 nan 8.230 nan 0.000 0.410 283 S N 1.275 116.961 115.700 -0.024 0.000 2.632 283 S HA 0.596 5.067 4.470 0.000 0.000 0.289 283 S C 0.464 175.081 174.600 0.029 0.000 1.115 283 S CA 0.045 58.267 58.200 0.037 0.000 0.889 283 S CB 1.554 64.803 63.200 0.082 0.000 1.116 283 S HN 0.747 nan 8.310 nan 0.000 0.486 284 S N -0.137 115.619 115.700 0.094 0.000 2.456 284 S HA 0.128 4.598 4.470 0.000 0.000 0.224 284 S C 0.547 175.149 174.600 0.002 0.000 1.035 284 S CA 0.965 59.190 58.200 0.041 0.000 0.940 284 S CB -0.746 62.502 63.200 0.079 0.000 0.799 284 S HN 1.022 nan 8.310 nan 0.000 0.508 285 D N 1.284 121.737 120.400 0.089 0.000 2.981 285 D HA -0.095 4.545 4.640 0.000 0.000 0.223 285 D C 0.295 176.690 176.300 0.158 0.000 1.151 285 D CA 0.958 55.066 54.000 0.181 0.000 0.827 285 D CB -1.646 39.177 40.800 0.039 0.000 1.101 285 D HN 0.684 nan 8.370 nan 0.000 0.426 286 G N 0.105 108.907 108.800 0.003 0.000 2.491 286 G HA2 0.299 4.259 3.960 0.000 0.000 0.238 286 G HA3 0.299 4.259 3.960 0.000 0.000 0.238 286 G C 0.839 175.715 174.900 -0.039 0.000 1.277 286 G CA 0.633 45.479 45.100 -0.425 0.000 0.851 286 G HN 0.430 nan 8.290 nan 0.000 0.573 287 N N -1.137 117.486 118.700 -0.128 0.000 2.965 287 N HA -0.144 4.596 4.740 0.000 0.000 0.232 287 N C 0.986 176.523 175.510 0.046 0.000 0.913 287 N CA 1.851 54.940 53.050 0.065 0.000 0.981 287 N CB -1.311 37.319 38.487 0.238 0.000 1.077 287 N HN 1.004 nan 8.380 nan 0.000 0.589 288 G N -1.204 107.589 108.800 -0.012 0.000 2.535 288 G HA2 0.572 4.532 3.960 0.000 0.000 0.282 288 G HA3 0.572 4.532 3.960 0.000 0.000 0.282 288 G C -0.190 174.640 174.900 -0.117 0.000 1.350 288 G CA 0.493 45.490 45.100 -0.170 0.000 1.039 288 G HN 0.455 nan 8.290 nan 0.000 0.509 304 V N 2.092 121.984 119.914 -0.036 0.000 2.356 304 V HA 0.564 4.684 4.120 0.000 0.000 0.258 304 V C 1.017 177.073 176.094 -0.064 0.000 1.065 304 V CA -0.138 62.139 62.300 -0.039 0.000 0.935 304 V CB 0.101 31.915 31.823 -0.015 0.000 1.061 304 V HN 1.223 nan 8.190 nan 0.000 0.484 305 A N 4.632 127.394 122.820 -0.096 0.000 2.492 305 A HA 0.605 4.925 4.320 0.000 0.000 0.254 305 A C 0.931 178.348 177.584 -0.279 0.000 1.091 305 A CA 0.524 52.466 52.037 -0.158 0.000 0.768 305 A CB 0.092 18.997 19.000 -0.158 0.000 1.028 305 A HN 0.993 nan 8.150 nan 0.000 0.498 306 G N -0.006 108.634 108.800 -0.266 0.000 2.568 306 G HA2 0.529 4.489 3.960 0.000 0.000 0.293 306 G HA3 0.529 4.489 3.960 0.000 0.000 0.293 306 G C -0.218 174.354 174.900 -0.547 0.000 1.347 306 G CA -0.449 44.465 45.100 -0.311 0.000 1.039 306 G HN 0.559 nan 8.290 nan 0.000 0.523 307 F N -0.340 119.645 119.950 0.059 0.000 2.682 307 F HA 0.173 4.700 4.527 0.000 0.000 0.308 307 F C 2.505 178.345 175.800 0.068 0.000 1.093 307 F CA 0.044 58.087 58.000 0.071 0.000 1.244 307 F CB 0.602 39.656 39.000 0.090 0.000 1.052 307 F HN 0.469 nan 8.300 nan 0.000 0.573 308 E N 0.565 120.865 120.200 0.167 0.000 2.209 308 E HA -0.220 4.130 4.350 0.000 0.000 0.196 308 E C 1.635 178.283 176.600 0.080 0.000 0.993 308 E CA 1.955 58.428 56.400 0.122 0.000 0.819 308 E CB -1.387 28.361 29.700 0.079 0.000 0.745 308 E HN 0.448 nan 8.360 nan 0.000 0.477 309 T N -0.679 113.899 114.554 0.040 0.000 3.007 309 T HA -0.007 4.343 4.350 0.000 0.000 0.270 309 T C 2.148 176.839 174.700 -0.015 0.000 1.107 309 T CA 0.812 62.913 62.100 0.001 0.000 1.118 309 T CB -0.379 68.472 68.868 -0.029 0.000 0.889 309 T HN 0.122 nan 8.240 nan 0.000 0.506 310 L N -0.207 121.029 121.223 0.020 0.000 1.973 310 L HA 0.095 4.435 4.340 0.000 0.000 0.208 310 L C 2.584 179.380 176.870 -0.123 0.000 1.073 310 L CA 0.971 55.767 54.840 -0.073 0.000 0.746 310 L CB -0.750 41.284 42.059 -0.041 0.000 0.891 310 L HN 0.218 nan 8.230 nan 0.000 0.433 311 L N 0.103 121.362 121.223 0.061 0.000 2.083 311 L HA -0.197 4.143 4.340 0.000 0.000 0.209 311 L C 2.390 179.285 176.870 0.041 0.000 1.083 311 L CA 1.716 56.641 54.840 0.141 0.000 0.752 311 L CB -0.566 41.663 42.059 0.282 0.000 0.899 311 L HN 0.222 nan 8.230 nan 0.000 0.433 312 E N -1.100 119.115 120.200 0.026 0.000 2.085 312 E HA -0.229 4.121 4.350 0.000 0.000 0.194 312 E C 1.940 178.518 176.600 -0.037 0.000 0.994 312 E CA 1.826 58.228 56.400 0.003 0.000 0.801 312 E CB -0.272 29.429 29.700 0.001 0.000 0.743 312 E HN 0.558 nan 8.360 nan 0.000 0.453 313 T N 0.715 115.222 114.554 -0.078 0.000 2.746 313 T HA -0.137 4.213 4.350 0.000 0.000 0.267 313 T C 2.090 176.693 174.700 -0.162 0.000 1.039 313 T CA 1.155 63.174 62.100 -0.135 0.000 1.142 313 T CB -0.204 68.562 68.868 -0.169 0.000 0.866 313 T HN -0.014 nan 8.240 nan 0.000 0.444 314 V N 1.521 121.345 119.914 -0.149 0.000 2.295 314 V HA -0.229 3.891 4.120 0.000 0.000 0.246 314 V C 2.623 178.674 176.094 -0.071 0.000 1.049 314 V CA 1.693 63.916 62.300 -0.128 0.000 1.024 314 V CB -0.721 31.055 31.823 -0.078 0.000 0.648 314 V HN 0.517 nan 8.190 nan 0.000 0.447 315 Q N -0.528 119.254 119.800 -0.029 0.000 2.061 315 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 315 Q C 2.359 178.360 176.000 0.002 0.000 0.984 315 Q CA 1.966 57.766 55.803 -0.004 0.000 0.846 315 Q CB -0.380 28.366 28.738 0.013 0.000 0.902 315 Q HN 0.536 nan 8.270 nan 0.000 0.421 316 V N 1.025 120.936 119.914 -0.004 0.000 2.358 316 V HA -0.246 3.874 4.120 0.000 0.000 0.246 316 V C 2.190 178.344 176.094 0.099 0.000 1.047 316 V CA 1.429 63.758 62.300 0.049 0.000 1.035 316 V CB -0.461 31.387 31.823 0.042 0.000 0.658 316 V HN 0.339 nan 8.190 nan 0.000 0.452 317 L N -0.569 120.618 121.223 -0.060 0.000 2.042 317 L HA -0.169 4.171 4.340 0.000 0.000 0.210 317 L C 2.389 179.299 176.870 0.068 0.000 1.076 317 L CA 1.273 56.005 54.840 -0.179 0.000 0.749 317 L CB -0.475 41.224 42.059 -0.599 0.000 0.893 317 L HN 0.213 nan 8.230 nan 0.000 0.432 318 V N -0.352 119.594 119.914 0.054 0.000 2.346 318 V HA -0.249 3.871 4.120 0.000 0.000 0.244 318 V C 2.436 178.590 176.094 0.100 0.000 1.037 318 V CA 1.839 64.200 62.300 0.101 0.000 1.029 318 V CB -0.436 31.409 31.823 0.036 0.000 0.663 318 V HN 0.402 nan 8.190 nan 0.000 0.454 319 K N 0.095 120.536 120.400 0.069 0.000 2.026 319 K HA -0.187 4.134 4.320 0.000 0.000 0.208 319 K C 1.453 178.082 176.600 0.047 0.000 1.048 319 K CA 2.063 58.381 56.287 0.051 0.000 0.929 319 K CB -0.084 32.436 32.500 0.033 0.000 0.713 319 K HN 0.416 nan 8.250 nan 0.000 0.439 320 D N -1.466 118.975 120.400 0.067 0.000 2.407 320 D HA 0.033 4.673 4.640 0.000 0.000 0.208 320 D C 0.144 176.359 176.300 -0.142 0.000 1.083 320 D CA 0.345 54.315 54.000 -0.049 0.000 0.844 320 D CB 0.550 41.285 40.800 -0.107 0.000 0.967 320 D HN 0.255 nan 8.370 nan 0.000 0.506 321 Y N 0.625 120.967 120.300 0.070 0.000 2.641 321 Y HA 0.129 4.679 4.550 0.000 0.000 0.248 321 Y C 0.099 176.154 175.900 0.258 0.000 1.170 321 Y CA -0.586 57.608 58.100 0.157 0.000 1.201 321 Y CB 0.578 39.142 38.460 0.173 0.000 1.232 321 Y HN -0.251 nan 8.280 nan 0.000 0.537 322 D N -0.634 119.937 120.400 0.286 0.000 3.041 322 D HA -0.218 4.422 4.640 0.000 0.000 0.220 322 D C -0.570 175.875 176.300 0.242 0.000 1.157 322 D CA 0.835 54.965 54.000 0.216 0.000 0.876 322 D CB -1.449 39.420 40.800 0.115 0.000 1.107 322 D HN 0.169 nan 8.370 nan 0.000 0.422 323 F N 1.246 121.241 119.950 0.074 0.000 2.375 323 F HA 0.290 4.817 4.527 0.000 0.000 0.333 323 F C 1.575 177.388 175.800 0.022 0.000 1.104 323 F CA -0.729 57.297 58.000 0.043 0.000 1.149 323 F CB 0.994 40.008 39.000 0.023 0.000 1.190 323 F HN -0.200 nan 8.300 nan 0.000 0.533 324 S N 2.525 118.315 115.700 0.150 0.000 2.600 324 S HA 0.278 4.748 4.470 0.000 0.000 0.265 324 S C 1.350 176.003 174.600 0.089 0.000 1.325 324 S CA -0.672 57.589 58.200 0.101 0.000 1.002 324 S CB 0.574 63.821 63.200 0.078 0.000 0.921 324 S HN 0.582 nan 8.310 nan 0.000 0.554 325 I N 1.100 121.651 120.570 -0.032 0.000 2.208 325 I HA -0.214 3.956 4.170 0.000 0.000 0.245 325 I C 2.687 178.752 176.117 -0.087 0.000 1.097 325 I CA 1.474 62.654 61.300 -0.200 0.000 1.363 325 I CB -0.682 36.900 38.000 -0.697 0.000 1.051 325 I HN 0.707 nan 8.210 nan 0.000 0.413 326 S N 0.423 116.148 115.700 0.042 0.000 2.359 326 S HA -0.226 4.244 4.470 0.000 0.000 0.224 326 S C 1.638 176.311 174.600 0.122 0.000 1.035 326 S CA 1.662 59.946 58.200 0.139 0.000 1.018 326 S CB -0.354 62.962 63.200 0.193 0.000 0.876 326 S HN 0.447 nan 8.310 nan 0.000 0.448 327 D N 1.429 121.914 120.400 0.141 0.000 2.144 327 D HA 0.059 4.699 4.640 0.000 0.000 0.200 327 D C 2.139 178.595 176.300 0.260 0.000 0.978 327 D CA 1.102 55.219 54.000 0.196 0.000 0.833 327 D CB -0.479 40.430 40.800 0.183 0.000 0.961 327 D HN 0.375 nan 8.370 nan 0.000 0.470 328 A N 0.534 123.496 122.820 0.236 0.000 1.978 328 A HA -0.122 4.198 4.320 0.000 0.000 0.220 328 A C 2.320 179.902 177.584 -0.004 0.000 1.170 328 A CA 0.893 52.970 52.037 0.068 0.000 0.636 328 A CB -0.652 18.346 19.000 -0.002 0.000 0.810 328 A HN 0.224 nan 8.150 nan 0.000 0.448 329 L N -1.242 120.006 121.223 0.041 0.000 2.240 329 L HA -0.107 4.233 4.340 0.000 0.000 0.211 329 L C 2.696 179.599 176.870 0.054 0.000 1.106 329 L CA 0.661 55.534 54.840 0.055 0.000 0.793 329 L CB -0.410 41.715 42.059 0.110 0.000 0.927 329 L HN 0.354 nan 8.230 nan 0.000 0.446 330 R N 0.381 120.923 120.500 0.069 0.000 2.134 330 R HA -0.209 4.131 4.340 0.000 0.000 0.248 330 R C -0.536 175.786 176.300 0.037 0.000 1.143 330 R CA 1.791 57.930 56.100 0.066 0.000 0.957 330 R CB -1.861 28.486 30.300 0.079 0.000 0.867 330 R HN 0.352 nan 8.270 nan 0.000 0.441 331 P HA -0.076 nan 4.420 nan 0.000 0.230 331 P C 0.877 178.148 177.300 -0.048 0.000 1.158 331 P CA 1.190 64.274 63.100 -0.027 0.000 0.769 331 P CB 0.103 31.769 31.700 -0.058 0.000 0.807 332 L N -2.164 119.020 121.223 -0.065 0.000 2.664 332 L HA 0.154 4.495 4.340 0.000 0.000 0.233 332 L C 1.619 178.534 176.870 0.075 0.000 1.113 332 L CA 0.695 55.488 54.840 -0.079 0.000 0.896 332 L CB -0.088 41.754 42.059 -0.361 0.000 1.163 332 L HN 0.141 nan 8.230 nan 0.000 0.497 333 T N -5.387 109.224 114.554 0.094 0.000 2.964 333 T HA 0.002 4.352 4.350 0.000 0.000 0.161 333 T C 1.695 176.454 174.700 0.099 0.000 0.859 333 T CA 0.607 62.788 62.100 0.134 0.000 1.015 333 T CB -0.342 68.628 68.868 0.169 0.000 2.138 333 T HN 0.038 nan 8.240 nan 0.000 0.367 334 S N 1.918 117.672 115.700 0.091 0.000 2.400 334 S HA -0.103 4.368 4.470 0.000 0.000 0.232 334 S C 2.250 176.893 174.600 0.071 0.000 1.025 334 S CA 1.644 59.890 58.200 0.076 0.000 0.993 334 S CB -1.214 62.030 63.200 0.072 0.000 0.808 334 S HN 0.499 nan 8.310 nan 0.000 0.478 335 S N 1.471 117.212 115.700 0.069 0.000 2.383 335 S HA -0.004 4.467 4.470 0.000 0.000 0.227 335 S C 1.984 176.642 174.600 0.097 0.000 1.026 335 S CA 1.186 59.429 58.200 0.071 0.000 0.981 335 S CB -0.536 62.692 63.200 0.047 0.000 0.818 335 S HN 0.489 nan 8.310 nan 0.000 0.472 336 V N 2.151 122.116 119.914 0.085 0.000 2.307 336 V HA -0.122 3.998 4.120 0.000 0.000 0.245 336 V C 2.693 178.853 176.094 0.110 0.000 1.045 336 V CA 1.576 63.940 62.300 0.107 0.000 1.024 336 V CB -1.375 30.500 31.823 0.087 0.000 0.651 336 V HN 0.517 nan 8.190 nan 0.000 0.449 337 A N 0.841 123.703 122.820 0.069 0.000 1.978 337 A HA -0.090 4.230 4.320 0.000 0.000 0.220 337 A C 2.369 179.960 177.584 0.011 0.000 1.170 337 A CA 2.028 54.078 52.037 0.022 0.000 0.636 337 A CB -1.155 17.862 19.000 0.028 0.000 0.810 337 A HN 0.546 nan 8.150 nan 0.000 0.448 338 G N -1.586 107.245 108.800 0.053 0.000 2.394 338 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 338 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 338 G C 1.428 176.357 174.900 0.048 0.000 1.165 338 G CA 0.980 46.105 45.100 0.042 0.000 0.784 338 G HN 0.481 nan 8.290 nan 0.000 0.535 339 F N 1.054 120.989 119.950 -0.026 0.000 2.171 339 F HA 0.127 4.654 4.527 0.000 0.000 0.300 339 F C 2.004 177.774 175.800 -0.049 0.000 1.090 339 F CA 1.076 59.061 58.000 -0.024 0.000 1.293 339 F CB 0.051 39.047 39.000 -0.007 0.000 1.013 339 F HN 0.004 nan 8.300 nan 0.000 0.486 340 L N 0.154 121.328 121.223 -0.081 0.000 2.628 340 L HA 0.080 4.420 4.340 0.000 0.000 0.229 340 L C 0.531 177.250 176.870 -0.250 0.000 1.137 340 L CA 0.137 54.850 54.840 -0.212 0.000 0.909 340 L CB -0.759 41.224 42.059 -0.126 0.000 1.137 340 L HN 0.160 nan 8.230 nan 0.000 0.470 341 N N 1.368 119.953 118.700 -0.192 0.000 2.727 341 N HA -0.216 4.524 4.740 0.000 0.000 0.249 341 N C -0.275 175.117 175.510 -0.196 0.000 1.048 341 N CA 0.512 53.462 53.050 -0.167 0.000 0.714 341 N CB -1.153 37.235 38.487 -0.164 0.000 0.959 341 N HN 0.292 nan 8.380 nan 0.000 0.544 342 L N 1.174 122.275 121.223 -0.202 0.000 2.448 342 L HA 0.111 4.451 4.340 0.000 0.000 0.278 342 L C 0.616 177.418 176.870 -0.115 0.000 1.201 342 L CA -0.153 54.532 54.840 -0.258 0.000 1.036 342 L CB -0.300 41.591 42.059 -0.280 0.000 1.325 342 L HN 0.092 nan 8.230 nan 0.000 0.441 343 T N 1.955 116.455 114.554 -0.089 0.000 2.905 343 T HA 0.136 4.486 4.350 0.000 0.000 0.299 343 T C 1.282 175.998 174.700 0.026 0.000 1.024 343 T CA 1.032 63.120 62.100 -0.021 0.000 1.151 343 T CB 0.839 69.703 68.868 -0.007 0.000 0.987 343 T HN 0.969 nan 8.240 nan 0.000 0.535 344 G N 2.383 111.204 108.800 0.034 0.000 2.179 344 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 344 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 344 G C 0.193 175.134 174.900 0.069 0.000 0.977 344 G CA 0.076 45.209 45.100 0.056 0.000 0.641 344 G HN 0.586 nan 8.290 nan 0.000 0.533 345 K N -0.712 119.724 120.400 0.061 0.000 2.258 345 K HA 0.706 5.026 4.320 0.000 0.000 0.236 345 K C 1.321 177.963 176.600 0.069 0.000 1.008 345 K CA -0.147 56.187 56.287 0.079 0.000 0.869 345 K CB 0.903 33.456 32.500 0.088 0.000 1.171 345 K HN 1.159 nan 8.250 nan 0.000 0.447 346 G N 0.425 109.278 108.800 0.089 0.000 2.189 346 G HA2 -0.275 3.686 3.960 0.000 0.000 0.267 346 G HA3 -0.275 3.686 3.960 0.000 0.000 0.267 346 G C -0.277 174.676 174.900 0.089 0.000 0.975 346 G CA 0.590 45.747 45.100 0.095 0.000 0.644 346 G HN 0.505 nan 8.290 nan 0.000 0.537 347 E N -0.829 119.416 120.200 0.076 0.000 2.321 347 E HA 0.467 4.817 4.350 0.000 0.000 0.278 347 E C -0.661 175.976 176.600 0.061 0.000 0.902 347 E CA -0.989 55.453 56.400 0.070 0.000 0.758 347 E CB 1.830 31.564 29.700 0.057 0.000 1.213 347 E HN 0.189 nan 8.360 nan 0.000 0.426 348 I N 4.035 124.642 120.570 0.061 0.000 2.278 348 I HA 0.230 4.400 4.170 0.000 0.000 0.296 348 I C -0.500 175.639 176.117 0.036 0.000 1.121 348 I CA 0.250 61.578 61.300 0.047 0.000 1.267 348 I CB -0.109 37.920 38.000 0.049 0.000 1.447 348 I HN 0.203 nan 8.210 nan 0.000 0.509 349 L N 7.474 128.716 121.223 0.031 0.000 2.415 349 L HA 0.551 4.892 4.340 0.000 0.000 0.256 349 L C -2.600 174.283 176.870 0.021 0.000 1.010 349 L CA -2.116 52.739 54.840 0.024 0.000 0.826 349 L CB 2.534 44.608 42.059 0.026 0.000 1.405 349 L HN 0.184 nan 8.230 nan 0.000 0.410 350 P HA 0.184 nan 4.420 nan 0.000 0.268 350 P C 0.648 177.961 177.300 0.020 0.000 1.204 350 P CA 0.710 63.820 63.100 0.016 0.000 0.768 350 P CB 0.956 32.663 31.700 0.012 0.000 0.842 351 G N 2.067 110.881 108.800 0.024 0.000 2.258 351 G HA2 -0.215 3.745 3.960 0.000 0.000 0.233 351 G HA3 -0.215 3.745 3.960 0.000 0.000 0.233 351 G C 0.480 175.399 174.900 0.031 0.000 1.006 351 G CA -0.345 44.771 45.100 0.026 0.000 0.620 351 G HN 0.513 nan 8.290 nan 0.000 0.511 352 N N 1.721 120.440 118.700 0.033 0.000 2.381 352 N HA 0.463 5.204 4.740 0.000 0.000 0.254 352 N C -0.277 175.260 175.510 0.045 0.000 1.264 352 N CA -0.339 52.736 53.050 0.041 0.000 0.942 352 N CB 0.359 38.871 38.487 0.043 0.000 1.190 352 N HN 0.219 nan 8.380 nan 0.000 0.495 353 D N 0.001 120.435 120.400 0.058 0.000 2.382 353 D HA 0.178 4.818 4.640 0.000 0.000 0.245 353 D C -0.182 176.150 176.300 0.053 0.000 1.120 353 D CA -0.095 53.941 54.000 0.060 0.000 0.890 353 D CB 0.503 41.351 40.800 0.081 0.000 1.201 353 D HN 0.466 nan 8.370 nan 0.000 0.433 354 A N 2.556 125.403 122.820 0.044 0.000 3.063 354 A HA 0.108 4.428 4.320 0.000 0.000 0.263 354 A C -0.458 177.164 177.584 0.064 0.000 1.736 354 A CA -0.318 51.740 52.037 0.034 0.000 1.408 354 A CB -0.378 18.629 19.000 0.011 0.000 1.108 354 A HN 0.231 nan 8.150 nan 0.000 0.621 355 D N 1.387 121.829 120.400 0.070 0.000 2.427 355 D HA 0.583 5.223 4.640 0.000 0.000 0.226 355 D C -0.443 175.903 176.300 0.076 0.000 1.076 355 D CA 0.338 54.389 54.000 0.084 0.000 0.849 355 D CB 1.196 42.045 40.800 0.082 0.000 1.052 355 D HN 0.368 nan 8.370 nan 0.000 0.515 356 L N 1.071 122.358 121.223 0.107 0.000 2.393 356 L HA 0.559 4.899 4.340 0.000 0.000 0.260 356 L C -0.604 176.329 176.870 0.106 0.000 1.002 356 L CA -0.939 53.955 54.840 0.090 0.000 0.818 356 L CB 2.094 44.195 42.059 0.070 0.000 1.369 356 L HN 0.000 nan 8.230 nan 0.000 0.412 357 L N 1.898 123.142 121.223 0.034 0.000 2.329 357 L HA 0.704 5.044 4.340 0.000 0.000 0.279 357 L C -0.871 176.031 176.870 0.053 0.000 1.014 357 L CA -1.008 53.823 54.840 -0.014 0.000 0.814 357 L CB 2.204 44.160 42.059 -0.172 0.000 1.257 357 L HN 0.244 nan 8.230 nan 0.000 0.424 358 V N 3.986 123.940 119.914 0.068 0.000 2.384 358 V HA 0.538 4.658 4.120 0.000 0.000 0.287 358 V C 0.118 176.239 176.094 0.045 0.000 1.020 358 V CA -0.281 62.070 62.300 0.085 0.000 0.850 358 V CB 1.643 33.544 31.823 0.130 0.000 0.987 358 V HN 0.727 nan 8.190 nan 0.000 0.436 359 M N 2.799 122.429 119.600 0.051 0.000 2.691 359 M HA 0.533 5.013 4.480 0.000 0.000 0.293 359 M C 0.173 176.502 176.300 0.049 0.000 1.259 359 M CA -0.675 54.648 55.300 0.038 0.000 0.827 359 M CB 2.568 35.185 32.600 0.028 0.000 1.753 359 M HN 0.665 nan 8.290 nan 0.000 0.465 360 T N -2.441 112.136 114.554 0.039 0.000 2.788 360 T HA 0.281 4.631 4.350 0.000 0.000 0.287 360 T C -2.190 172.536 174.700 0.043 0.000 1.007 360 T CA -1.358 60.768 62.100 0.042 0.000 1.005 360 T CB 0.335 69.223 68.868 0.034 0.000 1.012 360 T HN 0.354 nan 8.240 nan 0.000 0.530 361 P HA 0.001 nan 4.420 nan 0.000 0.222 361 P C 0.685 177.998 177.300 0.023 0.000 1.147 361 P CA 0.848 63.976 63.100 0.046 0.000 0.790 361 P CB -0.033 31.704 31.700 0.060 0.000 0.780 362 E N -0.791 119.423 120.200 0.024 0.000 2.476 362 E HA 0.157 4.507 4.350 0.000 0.000 0.191 362 E C 0.452 177.062 176.600 0.016 0.000 1.064 362 E CA -0.079 56.332 56.400 0.018 0.000 0.866 362 E CB -0.707 29.006 29.700 0.022 0.000 0.952 362 E HN 0.085 nan 8.360 nan 0.000 0.492 363 L N -0.111 121.120 121.223 0.013 0.000 3.598 363 L HA -0.262 4.078 4.340 0.000 0.000 0.422 363 L C -0.320 176.572 176.870 0.035 0.000 1.262 363 L CA 0.031 54.882 54.840 0.019 0.000 0.889 363 L CB -1.261 40.806 42.059 0.014 0.000 1.857 363 L HN 0.100 nan 8.230 nan 0.000 0.858 364 R N 0.589 121.108 120.500 0.031 0.000 2.346 364 R HA 0.653 4.993 4.340 0.000 0.000 0.311 364 R C 0.128 176.442 176.300 0.023 0.000 0.983 364 R CA -0.622 55.497 56.100 0.031 0.000 0.880 364 R CB 1.111 31.427 30.300 0.027 0.000 1.100 364 R HN 0.181 nan 8.270 nan 0.000 0.453 365 I N 3.146 123.726 120.570 0.017 0.000 2.556 365 I HA -0.025 4.146 4.170 0.000 0.000 0.284 365 I C 1.064 177.178 176.117 -0.005 0.000 1.114 365 I CA 0.550 61.846 61.300 -0.007 0.000 1.418 365 I CB 0.901 38.881 38.000 -0.032 0.000 1.394 365 I HN 0.665 nan 8.210 nan 0.000 0.552 366 E N 4.154 124.351 120.200 -0.004 0.000 2.207 366 E HA 0.118 4.468 4.350 0.000 0.000 0.197 366 E C -0.167 176.418 176.600 -0.026 0.000 0.914 366 E CA 0.241 56.640 56.400 -0.003 0.000 0.914 366 E CB 0.489 30.200 29.700 0.018 0.000 0.893 366 E HN 0.617 nan 8.360 nan 0.000 0.479 367 Q N 0.603 120.387 119.800 -0.026 0.000 2.423 367 Q HA 0.590 4.930 4.340 0.000 0.000 0.278 367 Q C -1.287 174.651 176.000 -0.104 0.000 1.097 367 Q CA -0.716 55.034 55.803 -0.089 0.000 0.809 367 Q CB 3.475 32.176 28.738 -0.062 0.000 1.391 367 Q HN -0.101 nan 8.270 nan 0.000 0.428 368 V N 1.481 121.250 119.914 -0.242 0.000 2.760 368 V HA 0.441 4.561 4.120 0.000 0.000 0.309 368 V C -1.681 174.207 176.094 -0.343 0.000 1.077 368 V CA -0.828 61.368 62.300 -0.173 0.000 0.910 368 V CB 1.547 33.286 31.823 -0.141 0.000 1.008 368 V HN 0.649 nan 8.190 nan 0.000 0.424 369 Y N 2.150 122.428 120.300 -0.037 0.000 2.350 369 Y HA 0.783 5.333 4.550 0.000 0.000 0.338 369 Y C 0.317 176.203 175.900 -0.023 0.000 0.961 369 Y CA -0.590 57.497 58.100 -0.023 0.000 1.100 369 Y CB 2.235 40.690 38.460 -0.009 0.000 1.179 369 Y HN 0.751 nan 8.280 nan 0.000 0.454 370 A N 3.256 126.133 122.820 0.096 0.000 2.319 370 A HA 0.694 5.014 4.320 0.000 0.000 0.310 370 A C 0.068 177.690 177.584 0.063 0.000 1.152 370 A CA -1.083 50.990 52.037 0.059 0.000 0.783 370 A CB 0.411 19.415 19.000 0.007 0.000 1.184 370 A HN 0.967 nan 8.150 nan 0.000 0.474 371 R N 1.568 122.107 120.500 0.064 0.000 3.405 371 R HA -0.248 4.092 4.340 0.000 0.000 0.258 371 R C 1.165 177.501 176.300 0.060 0.000 1.030 371 R CA 1.163 57.293 56.100 0.050 0.000 0.691 371 R CB -1.942 28.372 30.300 0.024 0.000 1.093 371 R HN 2.415 nan 8.270 nan 0.000 0.448 372 G N -0.301 108.557 108.800 0.098 0.000 2.184 372 G HA2 -0.425 3.535 3.960 0.000 0.000 0.264 372 G HA3 -0.425 3.535 3.960 0.000 0.000 0.264 372 G C 0.079 175.095 174.900 0.193 0.000 0.975 372 G CA 0.813 45.981 45.100 0.113 0.000 0.642 372 G HN 0.502 nan 8.290 nan 0.000 0.536 373 K N 0.198 120.695 120.400 0.162 0.000 2.159 373 K HA 0.678 4.998 4.320 0.000 0.000 0.266 373 K C 0.246 176.873 176.600 0.045 0.000 0.975 373 K CA -1.157 55.197 56.287 0.112 0.000 0.865 373 K CB 0.897 33.415 32.500 0.029 0.000 1.087 373 K HN 0.169 nan 8.250 nan 0.000 0.446 374 L N 5.831 127.022 121.223 -0.054 0.000 2.500 374 L HA 0.066 4.406 4.340 0.000 0.000 0.272 374 L C 0.319 177.042 176.870 -0.244 0.000 1.149 374 L CA 0.664 55.280 54.840 -0.373 0.000 0.897 374 L CB 0.442 42.327 42.059 -0.290 0.000 1.178 374 L HN 0.892 nan 8.230 nan 0.000 0.473 375 M N 4.409 123.844 119.600 -0.275 0.000 2.571 375 M HA 0.277 4.757 4.480 0.000 0.000 0.259 375 M C -0.179 176.029 176.300 -0.153 0.000 1.205 375 M CA 0.438 55.637 55.300 -0.167 0.000 1.138 375 M CB 0.174 32.696 32.600 -0.131 0.000 1.329 375 M HN 0.317 nan 8.290 nan 0.000 0.503 376 V N 0.818 120.615 119.914 -0.196 0.000 2.760 376 V HA 0.486 4.606 4.120 0.000 0.000 0.309 376 V C -0.608 175.391 176.094 -0.158 0.000 1.077 376 V CA -1.018 61.196 62.300 -0.145 0.000 0.910 376 V CB 3.165 34.917 31.823 -0.118 0.000 1.008 376 V HN 0.136 nan 8.190 nan 0.000 0.424 377 K N 2.368 122.706 120.400 -0.103 0.000 2.535 377 K HA 0.415 4.735 4.320 0.000 0.000 0.250 377 K C -1.076 175.497 176.600 -0.045 0.000 0.948 377 K CA -0.480 55.758 56.287 -0.080 0.000 0.796 377 K CB 1.446 33.903 32.500 -0.073 0.000 1.216 377 K HN 0.786 nan 8.250 nan 0.000 0.432 378 D N 2.719 123.100 120.400 -0.030 0.000 2.800 378 D HA -0.177 4.463 4.640 0.000 0.000 0.232 378 D C 0.635 176.927 176.300 -0.014 0.000 1.137 378 D CA 1.741 55.733 54.000 -0.014 0.000 0.718 378 D CB -1.288 39.507 40.800 -0.008 0.000 1.084 378 D HN 1.093 nan 8.370 nan 0.000 0.432 379 G N -0.875 107.911 108.800 -0.023 0.000 2.189 379 G HA2 -0.391 3.570 3.960 0.000 0.000 0.267 379 G HA3 -0.391 3.570 3.960 0.000 0.000 0.267 379 G C 0.223 175.111 174.900 -0.021 0.000 0.975 379 G CA 1.049 46.137 45.100 -0.019 0.000 0.644 379 G HN 0.506 nan 8.290 nan 0.000 0.537 380 K N 0.250 120.633 120.400 -0.028 0.000 2.270 380 K HA 0.753 5.074 4.320 0.000 0.000 0.255 380 K C 0.433 177.008 176.600 -0.042 0.000 0.936 380 K CA -0.035 56.236 56.287 -0.026 0.000 0.809 380 K CB 2.017 34.507 32.500 -0.018 0.000 1.131 380 K HN 0.588 nan 8.250 nan 0.000 0.427 381 A N 1.087 123.883 122.820 -0.039 0.000 2.520 381 A HA 0.073 4.393 4.320 0.000 0.000 0.245 381 A C 0.886 178.440 177.584 -0.050 0.000 1.072 381 A CA -0.214 51.792 52.037 -0.052 0.000 0.761 381 A CB -0.470 18.503 19.000 -0.044 0.000 1.004 381 A HN 1.091 nan 8.150 nan 0.000 0.499 382 C N 0.739 120.000 119.300 -0.065 0.000 3.336 382 C HA 0.564 5.024 4.460 0.000 0.000 0.291 382 C C 0.092 175.047 174.990 -0.058 0.000 1.363 382 C CA -0.383 58.600 59.018 -0.059 0.000 1.737 382 C CB -1.454 26.248 27.740 -0.063 0.000 2.274 382 C HN 0.460 nan 8.230 nan 0.000 0.663 383 V N 2.292 122.167 119.914 -0.064 0.000 2.483 383 V HA 0.468 4.588 4.120 0.000 0.000 0.297 383 V C -0.642 175.416 176.094 -0.060 0.000 1.027 383 V CA -0.175 62.087 62.300 -0.063 0.000 0.855 383 V CB 1.579 33.361 31.823 -0.068 0.000 0.995 383 V HN 0.346 nan 8.190 nan 0.000 0.424 384 K N 2.352 122.718 120.400 -0.058 0.000 2.328 384 K HA 0.667 4.987 4.320 0.000 0.000 0.246 384 K C 0.389 176.948 176.600 -0.069 0.000 0.955 384 K CA -0.709 55.546 56.287 -0.053 0.000 0.817 384 K CB 2.519 34.996 32.500 -0.039 0.000 1.208 384 K HN 0.817 nan 8.250 nan 0.000 0.432 385 G N 0.300 109.064 108.800 -0.060 0.000 2.614 385 G HA2 -0.036 3.924 3.960 0.000 0.000 0.239 385 G HA3 -0.036 3.924 3.960 0.000 0.000 0.239 385 G C 0.839 175.653 174.900 -0.143 0.000 1.240 385 G CA -0.199 44.853 45.100 -0.081 0.000 0.842 385 G HN 0.572 nan 8.290 nan 0.000 0.584 386 T N 1.008 115.407 114.554 -0.258 0.000 2.649 386 T HA -0.220 4.130 4.350 0.000 0.000 0.268 386 T C 1.467 175.756 174.700 -0.685 0.000 1.036 386 T CA 1.868 63.643 62.100 -0.542 0.000 1.157 386 T CB -0.285 68.105 68.868 -0.797 0.000 0.861 386 T HN 0.429 nan 8.240 nan 0.000 0.445 387 F N 0.850 120.795 119.950 -0.008 0.000 2.647 387 F HA 0.313 4.840 4.527 0.000 0.000 0.300 387 F C 0.982 176.780 175.800 -0.002 0.000 1.106 387 F CA -0.586 57.411 58.000 -0.005 0.000 1.313 387 F CB 0.112 39.110 39.000 -0.002 0.000 1.007 387 F HN 0.034 nan 8.300 nan 0.000 0.536 388 E N 1.042 121.290 120.200 0.079 0.000 2.390 388 E HA 0.137 4.488 4.350 0.000 0.000 0.261 388 E C 0.550 177.181 176.600 0.052 0.000 1.076 388 E CA 0.018 56.454 56.400 0.060 0.000 0.905 388 E CB 0.958 30.668 29.700 0.018 0.000 0.984 388 E HN 0.148 nan 8.360 nan 0.000 0.427 389 T N 0.000 114.583 114.554 0.048 0.000 3.816 389 T HA 0.000 4.350 4.350 0.000 0.000 0.228 389 T CA 0.000 62.123 62.100 0.038 0.000 1.349 389 T CB 0.000 68.891 68.868 0.038 0.000 0.612 389 T HN 0.000 nan 8.240 nan 0.000 0.658