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 2vjq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGQLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.530 174.700 -0.283 0.000 1.109 2 T CA 0.000 62.025 62.100 -0.124 0.000 1.349 2 T CB 0.000 68.805 68.868 -0.104 0.000 0.612 3 K N 2.852 123.007 120.400 -0.408 0.000 2.118 3 K HA 0.489 4.807 4.320 -0.002 0.000 0.254 3 K C -1.950 174.275 176.600 -0.625 0.000 0.961 3 K CA -2.524 53.261 56.287 -0.837 0.000 0.876 3 K CB 1.483 33.593 32.500 -0.649 0.000 1.077 3 K HN 0.253 nan 8.250 nan 0.000 0.440 4 P HA -0.151 nan 4.420 nan 0.000 0.216 4 P C 0.504 177.656 177.300 -0.246 0.000 1.153 4 P CA 1.376 64.227 63.100 -0.415 0.000 0.858 4 P CB 0.219 31.671 31.700 -0.414 0.000 0.789 5 L N -1.708 119.374 121.223 -0.234 0.000 2.741 5 L HA 0.196 4.534 4.340 -0.002 0.000 0.237 5 L C 0.076 176.876 176.870 -0.117 0.000 1.178 5 L CA -0.432 54.328 54.840 -0.134 0.000 0.973 5 L CB -0.457 41.544 42.059 -0.096 0.000 1.255 5 L HN -0.140 nan 8.230 nan 0.000 0.498 6 D N 1.520 121.832 120.400 -0.147 0.000 2.533 6 D HA 0.180 4.819 4.640 -0.002 0.000 0.236 6 D C 1.324 177.579 176.300 -0.075 0.000 1.137 6 D CA 1.568 55.502 54.000 -0.109 0.000 0.867 6 D CB 1.225 41.952 40.800 -0.121 0.000 1.170 6 D HN 0.361 nan 8.370 nan 0.000 0.474 7 G N 2.391 111.157 108.800 -0.057 0.000 2.199 7 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.254 7 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.254 7 G C 0.405 175.281 174.900 -0.040 0.000 0.982 7 G CA -0.335 44.739 45.100 -0.043 0.000 0.632 7 G HN 0.496 nan 8.290 nan 0.000 0.529 8 I N 1.829 122.372 120.570 -0.045 0.000 2.363 8 I HA 0.189 4.357 4.170 -0.002 0.000 0.292 8 I C 0.546 176.640 176.117 -0.039 0.000 1.075 8 I CA -0.739 60.537 61.300 -0.040 0.000 1.333 8 I CB 0.330 38.305 38.000 -0.042 0.000 1.415 8 I HN 0.295 nan 8.210 nan 0.000 0.502 9 N N 5.882 124.561 118.700 -0.035 0.000 2.408 9 N HA 0.314 5.052 4.740 -0.002 0.000 0.257 9 N C -0.985 174.504 175.510 -0.036 0.000 1.064 9 N CA -0.347 52.681 53.050 -0.037 0.000 0.952 9 N CB 0.925 39.392 38.487 -0.033 0.000 1.093 9 N HN 0.314 nan 8.380 nan 0.000 0.490 10 V N 4.480 124.366 119.914 -0.045 0.000 2.347 10 V HA 0.281 4.399 4.120 -0.002 0.000 0.280 10 V C -0.220 175.827 176.094 -0.077 0.000 1.021 10 V CA -0.853 61.419 62.300 -0.046 0.000 0.847 10 V CB 1.062 32.858 31.823 -0.044 0.000 0.990 10 V HN 0.552 nan 8.190 nan 0.000 0.444 11 L N 4.815 125.988 121.223 -0.083 0.000 2.268 11 L HA 0.517 4.856 4.340 -0.002 0.000 0.289 11 L C -0.280 176.439 176.870 -0.252 0.000 1.064 11 L CA 0.277 55.002 54.840 -0.191 0.000 0.824 11 L CB 0.680 42.646 42.059 -0.155 0.000 1.202 11 L HN 0.698 nan 8.230 nan 0.000 0.433 12 D N 3.772 123.985 120.400 -0.311 0.000 2.460 12 D HA 0.182 4.821 4.640 -0.002 0.000 0.232 12 D C 0.184 176.328 176.300 -0.259 0.000 1.079 12 D CA -0.169 53.717 54.000 -0.190 0.000 0.864 12 D CB 0.380 41.117 40.800 -0.106 0.000 1.048 12 D HN 0.397 nan 8.370 nan 0.000 0.523 13 F N 1.053 120.975 119.950 -0.046 0.000 2.765 13 F HA 0.082 4.608 4.527 -0.002 0.000 0.302 13 F C 1.598 177.293 175.800 -0.176 0.000 1.111 13 F CA -0.195 57.763 58.000 -0.070 0.000 1.359 13 F CB -0.072 38.892 39.000 -0.061 0.000 1.097 13 F HN 0.209 nan 8.300 nan 0.000 0.577 14 T N -0.578 113.996 114.554 0.032 0.000 2.860 14 T HA 0.309 4.658 4.350 -0.002 0.000 0.299 14 T C -0.285 174.493 174.700 0.130 0.000 1.045 14 T CA -0.376 61.734 62.100 0.016 0.000 1.071 14 T CB 0.983 69.836 68.868 -0.025 0.000 0.985 14 T HN 0.361 nan 8.240 nan 0.000 0.537 15 H N -0.836 118.169 119.070 -0.108 0.000 2.966 15 H HA 0.637 5.192 4.556 -0.002 0.000 0.330 15 H C 0.359 175.622 175.328 -0.109 0.000 1.292 15 H CA -0.524 55.481 56.048 -0.072 0.000 1.127 15 H CB 0.377 30.123 29.762 -0.028 0.000 1.863 15 H HN 0.754 nan 8.280 nan 0.000 0.543 16 V N -0.930 118.853 119.914 -0.219 0.000 0.689 16 V HA -0.397 3.722 4.120 -0.002 0.000 0.092 16 V C 1.575 177.402 176.094 -0.446 0.000 0.799 16 V CA 2.325 64.397 62.300 -0.380 0.000 3.102 16 V CB -1.802 29.827 31.823 -0.323 0.000 0.201 16 V HN 1.035 nan 8.190 nan 0.000 0.113 17 Q N -0.900 118.697 119.800 -0.338 0.000 2.586 17 Q HA 0.425 4.763 4.340 -0.002 0.000 0.243 17 Q C 1.930 177.852 176.000 -0.131 0.000 0.846 17 Q CA 1.003 56.574 55.803 -0.387 0.000 0.959 17 Q CB 0.583 29.133 28.738 -0.314 0.000 1.227 17 Q HN 0.966 nan 8.270 nan 0.000 0.611 18 A N 0.841 123.612 122.820 -0.080 0.000 1.845 18 A HA -0.048 4.271 4.320 -0.002 0.000 0.215 18 A C 2.133 179.710 177.584 -0.013 0.000 1.195 18 A CA 1.816 53.841 52.037 -0.020 0.000 0.616 18 A CB -1.436 17.538 19.000 -0.042 0.000 0.832 18 A HN 0.554 nan 8.150 nan 0.000 0.443 19 G N -0.063 108.702 108.800 -0.057 0.000 2.433 19 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.216 19 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.216 19 G C -0.292 174.598 174.900 -0.017 0.000 1.186 19 G CA 1.312 46.386 45.100 -0.044 0.000 0.779 19 G HN 0.492 nan 8.290 nan 0.000 0.543 20 P HA -0.039 nan 4.420 nan 0.000 0.218 20 P C 2.138 179.485 177.300 0.079 0.000 1.148 20 P CA 1.858 64.969 63.100 0.019 0.000 0.822 20 P CB -0.118 31.587 31.700 0.007 0.000 0.784 21 A N -1.024 121.906 122.820 0.183 0.000 1.902 21 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 21 A C 2.475 180.068 177.584 0.013 0.000 1.181 21 A CA 1.842 53.981 52.037 0.171 0.000 0.623 21 A CB -1.843 17.328 19.000 0.283 0.000 0.818 21 A HN 0.304 nan 8.150 nan 0.000 0.443 22 C N -0.168 119.146 119.300 0.023 0.000 2.442 22 C HA -0.130 4.328 4.460 -0.002 0.000 0.279 22 C C 3.259 178.227 174.990 -0.036 0.000 1.237 22 C CA 2.474 61.494 59.018 0.003 0.000 1.722 22 C CB -1.400 26.346 27.740 0.010 0.000 2.056 22 C HN 0.748 nan 8.230 nan 0.000 0.469 23 T N -1.254 113.274 114.554 -0.044 0.000 2.867 23 T HA -0.220 4.128 4.350 -0.002 0.000 0.268 23 T C 1.877 176.505 174.700 -0.121 0.000 1.057 23 T CA 1.833 63.895 62.100 -0.063 0.000 1.136 23 T CB -0.711 68.128 68.868 -0.049 0.000 0.874 23 T HN 0.808 nan 8.240 nan 0.000 0.466 24 Q N 0.044 119.734 119.800 -0.183 0.000 2.030 24 Q HA -0.153 4.185 4.340 -0.002 0.000 0.204 24 Q C 2.338 177.975 176.000 -0.606 0.000 0.986 24 Q CA 1.786 57.356 55.803 -0.388 0.000 0.843 24 Q CB -0.283 28.177 28.738 -0.463 0.000 0.904 24 Q HN 0.483 nan 8.270 nan 0.000 0.420 25 M N -0.109 119.231 119.600 -0.433 0.000 2.175 25 M HA -0.093 4.385 4.480 -0.002 0.000 0.264 25 M C 1.817 178.105 176.300 -0.020 0.000 1.063 25 M CA 1.580 56.725 55.300 -0.257 0.000 1.119 25 M CB -0.090 32.502 32.600 -0.013 0.000 1.377 25 M HN 0.303 nan 8.290 nan 0.000 0.415 26 M N -1.133 118.444 119.600 -0.038 0.000 2.108 26 M HA -0.114 4.365 4.480 -0.002 0.000 0.261 26 M C 2.148 178.453 176.300 0.009 0.000 1.066 26 M CA 1.745 57.042 55.300 -0.006 0.000 1.107 26 M CB -1.210 31.375 32.600 -0.026 0.000 1.356 26 M HN 0.494 nan 8.290 nan 0.000 0.406 27 G N 0.085 108.873 108.800 -0.019 0.000 2.440 27 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 27 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 27 G C 1.178 176.211 174.900 0.220 0.000 1.154 27 G CA 0.575 45.704 45.100 0.049 0.000 0.767 27 G HN 0.275 nan 8.290 nan 0.000 0.552 28 F N 0.821 120.799 119.950 0.047 0.000 2.202 28 F HA 0.091 4.617 4.527 -0.002 0.000 0.301 28 F C 2.338 178.212 175.800 0.122 0.000 1.082 28 F CA 0.184 58.236 58.000 0.087 0.000 1.313 28 F CB -0.618 38.452 39.000 0.117 0.000 1.024 28 F HN 0.066 nan 8.300 nan 0.000 0.495 29 L N -0.895 120.493 121.223 0.274 0.000 2.645 29 L HA 0.258 4.597 4.340 -0.002 0.000 0.234 29 L C 1.578 178.387 176.870 -0.102 0.000 1.165 29 L CA 0.695 55.588 54.840 0.088 0.000 0.944 29 L CB -0.800 41.283 42.059 0.041 0.000 1.149 29 L HN 0.380 nan 8.230 nan 0.000 0.446 30 G N -0.198 108.588 108.800 -0.024 0.000 2.179 30 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.220 30 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.220 30 G C 0.464 175.331 174.900 -0.056 0.000 0.990 30 G CA -0.099 44.957 45.100 -0.073 0.000 0.646 30 G HN 0.480 nan 8.290 nan 0.000 0.517 31 A N 0.037 122.835 122.820 -0.038 0.000 2.483 31 A HA 0.532 4.851 4.320 -0.002 0.000 0.238 31 A C 0.548 178.111 177.584 -0.035 0.000 1.070 31 A CA 0.703 52.716 52.037 -0.040 0.000 0.770 31 A CB 0.253 19.232 19.000 -0.036 0.000 1.008 31 A HN 0.952 nan 8.150 nan 0.000 0.497 32 N N 1.748 120.422 118.700 -0.043 0.000 2.521 32 N HA 0.319 5.058 4.740 -0.002 0.000 0.236 32 N C -1.127 174.350 175.510 -0.055 0.000 1.067 32 N CA -0.128 52.893 53.050 -0.048 0.000 0.939 32 N CB 0.291 38.751 38.487 -0.047 0.000 1.201 32 N HN 0.242 nan 8.380 nan 0.000 0.511 33 V N 5.238 125.117 119.914 -0.059 0.000 2.364 33 V HA 0.358 4.477 4.120 -0.002 0.000 0.272 33 V C 0.556 176.601 176.094 -0.081 0.000 1.036 33 V CA -0.609 61.651 62.300 -0.066 0.000 0.880 33 V CB 0.623 32.411 31.823 -0.059 0.000 0.991 33 V HN 0.491 nan 8.190 nan 0.000 0.460 34 I N 5.203 125.717 120.570 -0.092 0.000 2.330 34 I HA 0.341 4.509 4.170 -0.002 0.000 0.286 34 I C 0.400 176.446 176.117 -0.119 0.000 1.025 34 I CA -0.331 60.910 61.300 -0.098 0.000 1.197 34 I CB 0.992 38.931 38.000 -0.101 0.000 1.358 34 I HN 0.524 nan 8.210 nan 0.000 0.467 35 K N 7.306 127.663 120.400 -0.072 0.000 2.310 35 K HA 0.300 4.619 4.320 -0.002 0.000 0.290 35 K C -0.400 176.163 176.600 -0.063 0.000 1.077 35 K CA -0.600 55.653 56.287 -0.056 0.000 0.922 35 K CB 0.554 33.070 32.500 0.026 0.000 1.057 35 K HN 0.452 nan 8.250 nan 0.000 0.479 36 I N 4.772 125.252 120.570 -0.150 0.000 2.379 36 I HA 0.121 4.289 4.170 -0.002 0.000 0.290 36 I C 0.266 176.384 176.117 0.001 0.000 1.063 36 I CA 0.178 61.406 61.300 -0.120 0.000 1.351 36 I CB 0.667 38.494 38.000 -0.289 0.000 1.410 36 I HN 0.638 nan 8.210 nan 0.000 0.505 37 E N 5.448 125.665 120.200 0.027 0.000 2.212 37 E HA 0.356 4.704 4.350 -0.002 0.000 0.268 37 E C -0.208 176.416 176.600 0.041 0.000 0.902 37 E CA -1.075 55.353 56.400 0.045 0.000 0.779 37 E CB 2.499 32.222 29.700 0.039 0.000 1.172 37 E HN 0.362 nan 8.360 nan 0.000 0.409 38 R N 2.842 123.366 120.500 0.041 0.000 2.480 38 R HA -0.021 4.318 4.340 -0.002 0.000 0.303 38 R C 0.161 176.467 176.300 0.012 0.000 0.985 38 R CA 0.059 56.176 56.100 0.028 0.000 1.051 38 R CB 0.353 30.662 30.300 0.014 0.000 0.935 38 R HN 0.462 nan 8.270 nan 0.000 0.410 39 R N 3.030 123.536 120.500 0.011 0.000 2.502 39 R HA -0.066 4.273 4.340 -0.002 0.000 0.292 39 R C 0.744 177.044 176.300 0.000 0.000 0.998 39 R CA 1.570 57.672 56.100 0.004 0.000 1.056 39 R CB 0.161 30.461 30.300 0.001 0.000 0.939 39 R HN 0.977 nan 8.270 nan 0.000 0.411 40 G N 1.782 110.580 108.800 -0.003 0.000 2.284 40 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.230 40 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.230 40 G C 0.523 175.413 174.900 -0.017 0.000 1.021 40 G CA 0.514 45.610 45.100 -0.006 0.000 0.619 40 G HN 0.737 nan 8.290 nan 0.000 0.510 41 S N -1.029 114.659 115.700 -0.021 0.000 3.325 41 S HA 0.570 5.038 4.470 -0.002 0.000 0.254 41 S C 2.030 176.602 174.600 -0.047 0.000 1.084 41 S CA 1.451 59.632 58.200 -0.031 0.000 0.786 41 S CB 0.732 63.919 63.200 -0.021 0.000 0.849 41 S HN 2.516 nan 8.310 nan 0.000 0.483 42 G N 2.262 111.044 108.800 -0.031 0.000 2.645 42 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.239 42 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.239 42 G C -0.822 174.065 174.900 -0.021 0.000 1.331 42 G CA -0.019 45.064 45.100 -0.028 0.000 0.890 42 G HN 0.633 nan 8.290 nan 0.000 0.572 43 D N 1.235 121.638 120.400 0.006 0.000 2.472 43 D HA 0.167 4.806 4.640 -0.002 0.000 0.248 43 D C 2.106 178.410 176.300 0.006 0.000 1.174 43 D CA 0.528 54.567 54.000 0.065 0.000 0.883 43 D CB 0.377 41.291 40.800 0.190 0.000 1.149 43 D HN 0.628 nan 8.370 nan 0.000 0.488 44 M N 2.103 121.717 119.600 0.025 0.000 2.446 44 M HA -0.163 4.316 4.480 -0.002 0.000 0.263 44 M C 1.484 177.747 176.300 -0.062 0.000 1.066 44 M CA 1.601 56.891 55.300 -0.017 0.000 1.087 44 M CB -0.704 31.898 32.600 0.003 0.000 1.406 44 M HN 0.295 nan 8.290 nan 0.000 0.459 45 T N -1.287 113.205 114.554 -0.102 0.000 2.881 45 T HA -0.044 4.305 4.350 -0.002 0.000 0.270 45 T C 1.790 176.500 174.700 0.017 0.000 1.068 45 T CA 1.181 63.184 62.100 -0.162 0.000 1.131 45 T CB -0.489 68.154 68.868 -0.375 0.000 0.871 45 T HN 0.566 nan 8.240 nan 0.000 0.479 46 R N 1.064 121.535 120.500 -0.049 0.000 2.103 46 R HA -0.011 4.328 4.340 -0.002 0.000 0.242 46 R C 2.685 178.944 176.300 -0.069 0.000 1.142 46 R CA 1.515 57.504 56.100 -0.186 0.000 0.960 46 R CB -0.641 29.404 30.300 -0.425 0.000 0.858 46 R HN 0.565 nan 8.270 nan 0.000 0.439 47 G N -0.223 108.549 108.800 -0.047 0.000 3.088 47 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.217 47 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.217 47 G C 0.085 174.996 174.900 0.018 0.000 1.159 47 G CA -0.402 44.688 45.100 -0.018 0.000 0.760 47 G HN 0.192 nan 8.290 nan 0.000 0.550 48 Q N 0.748 120.577 119.800 0.048 0.000 2.314 48 Q HA 0.470 4.808 4.340 -0.002 0.000 0.257 48 Q C 0.326 176.399 176.000 0.122 0.000 0.975 48 Q CA -0.553 55.304 55.803 0.090 0.000 0.933 48 Q CB 0.179 28.998 28.738 0.135 0.000 1.195 48 Q HN 0.232 nan 8.270 nan 0.000 0.426 49 L N 3.628 124.899 121.223 0.079 0.000 3.660 49 L HA -0.314 4.025 4.340 -0.002 0.000 0.440 49 L C -0.269 176.641 176.870 0.067 0.000 1.262 49 L CA 0.193 55.072 54.840 0.065 0.000 0.837 49 L CB -1.448 40.648 42.059 0.062 0.000 1.689 49 L HN 0.777 nan 8.230 nan 0.000 0.890 50 Q N 0.930 120.764 119.800 0.056 0.000 2.395 50 Q HA -0.004 4.335 4.340 -0.002 0.000 0.271 50 Q C 1.375 177.400 176.000 0.042 0.000 1.026 50 Q CA 0.685 56.519 55.803 0.051 0.000 0.900 50 Q CB 0.581 29.340 28.738 0.035 0.000 1.266 50 Q HN 0.429 nan 8.270 nan 0.000 0.430 51 D N 1.140 121.566 120.400 0.044 0.000 2.366 51 D HA 0.002 4.641 4.640 -0.002 0.000 0.205 51 D C -0.288 176.032 176.300 0.033 0.000 1.022 51 D CA 0.515 54.538 54.000 0.038 0.000 0.868 51 D CB 0.576 41.402 40.800 0.042 0.000 0.953 51 D HN 0.238 nan 8.370 nan 0.000 0.514 52 K N 1.174 121.593 120.400 0.033 0.000 2.443 52 K HA 0.425 4.743 4.320 -0.002 0.000 0.252 52 K C -2.879 173.734 176.600 0.021 0.000 0.933 52 K CA -2.016 54.287 56.287 0.027 0.000 0.792 52 K CB 2.611 35.129 32.500 0.030 0.000 1.185 52 K HN -0.193 nan 8.250 nan 0.000 0.425 53 P HA -0.025 nan 4.420 nan 0.000 0.265 53 P C -0.611 176.694 177.300 0.007 0.000 1.193 53 P CA 0.231 63.337 63.100 0.011 0.000 0.765 53 P CB 0.302 32.008 31.700 0.009 0.000 0.823 54 N N -0.929 117.772 118.700 0.001 0.000 2.741 54 N HA -0.128 4.610 4.740 -0.002 0.000 0.251 54 N C -0.723 174.783 175.510 -0.006 0.000 1.112 54 N CA 0.738 53.784 53.050 -0.006 0.000 0.750 54 N CB -1.769 36.715 38.487 -0.005 0.000 1.119 54 N HN 0.179 nan 8.380 nan 0.000 0.561 55 V N 0.631 120.546 119.914 0.002 0.000 2.604 55 V HA 0.242 4.360 4.120 -0.002 0.000 0.305 55 V C 0.274 176.373 176.094 0.008 0.000 1.043 55 V CA -1.020 61.285 62.300 0.010 0.000 0.888 55 V CB 2.291 34.130 31.823 0.028 0.000 0.995 55 V HN -0.010 nan 8.190 nan 0.000 0.429 56 D N 2.837 123.236 120.400 -0.002 0.000 2.533 56 D HA 0.065 4.703 4.640 -0.002 0.000 0.236 56 D C 0.693 177.047 176.300 0.090 0.000 1.137 56 D CA 0.420 54.418 54.000 -0.002 0.000 0.867 56 D CB 1.013 41.805 40.800 -0.012 0.000 1.170 56 D HN 0.739 nan 8.370 nan 0.000 0.474 57 S N 1.795 117.565 115.700 0.116 0.000 2.608 57 S HA 0.106 4.575 4.470 -0.002 0.000 0.261 57 S C 1.554 176.253 174.600 0.164 0.000 1.314 57 S CA -0.688 57.594 58.200 0.137 0.000 0.992 57 S CB 0.754 64.051 63.200 0.161 0.000 0.935 57 S HN 0.453 nan 8.310 nan 0.000 0.564 58 L N 0.382 121.673 121.223 0.113 0.000 2.201 58 L HA -0.047 4.291 4.340 -0.002 0.000 0.212 58 L C 2.291 179.280 176.870 0.199 0.000 1.105 58 L CA 1.297 56.175 54.840 0.063 0.000 0.775 58 L CB -0.597 41.486 42.059 0.039 0.000 0.913 58 L HN 0.840 nan 8.230 nan 0.000 0.440 59 Y N -0.363 120.010 120.300 0.122 0.000 2.097 59 Y HA -0.411 4.137 4.550 -0.002 0.000 0.282 59 Y C 2.593 178.636 175.900 0.237 0.000 1.152 59 Y CA 1.664 59.871 58.100 0.178 0.000 1.136 59 Y CB -0.112 38.399 38.460 0.084 0.000 0.975 59 Y HN 0.145 nan 8.280 nan 0.000 0.498 60 F N 1.039 121.116 119.950 0.212 0.000 2.075 60 F HA -0.272 4.254 4.527 -0.002 0.000 0.297 60 F C 2.724 178.606 175.800 0.136 0.000 1.113 60 F CA 2.373 60.434 58.000 0.102 0.000 1.218 60 F CB -0.758 38.262 39.000 0.033 0.000 0.984 60 F HN 0.091 nan 8.300 nan 0.000 0.472 61 T N -1.403 113.165 114.554 0.022 0.000 2.867 61 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 61 T C 1.832 176.467 174.700 -0.109 0.000 1.057 61 T CA 1.610 63.617 62.100 -0.153 0.000 1.136 61 T CB -0.624 68.079 68.868 -0.276 0.000 0.874 61 T HN 0.397 nan 8.240 nan 0.000 0.466 62 M N -0.391 119.198 119.600 -0.018 0.000 2.619 62 M HA 0.273 4.752 4.480 -0.002 0.000 0.251 62 M C 0.623 176.800 176.300 -0.205 0.000 1.106 62 M CA 0.935 56.233 55.300 -0.003 0.000 1.086 62 M CB -0.101 32.499 32.600 0.000 0.000 1.465 62 M HN 0.222 nan 8.290 nan 0.000 0.506 63 F N -0.743 119.163 119.950 -0.074 0.000 2.706 63 F HA 0.227 4.753 4.527 -0.002 0.000 0.313 63 F C 0.970 176.620 175.800 -0.251 0.000 1.096 63 F CA -0.032 57.895 58.000 -0.122 0.000 1.219 63 F CB 0.376 39.340 39.000 -0.060 0.000 1.051 63 F HN 0.107 nan 8.300 nan 0.000 0.568 64 N N -0.930 117.629 118.700 -0.236 0.000 2.307 64 N HA 0.128 4.867 4.740 -0.002 0.000 0.248 64 N C -0.579 174.821 175.510 -0.182 0.000 1.322 64 N CA 0.086 52.931 53.050 -0.343 0.000 0.861 64 N CB 0.480 38.457 38.487 -0.850 0.000 1.303 64 N HN 0.010 nan 8.380 nan 0.000 0.498 65 C N 1.366 120.648 119.300 -0.029 0.000 2.700 65 C HA 0.075 4.534 4.460 -0.002 0.000 0.397 65 C C 1.306 176.380 174.990 0.140 0.000 1.301 65 C CA 0.164 59.261 59.018 0.132 0.000 2.219 65 C CB -0.643 27.280 27.740 0.304 0.000 2.699 65 C HN 0.574 nan 8.230 nan 0.000 0.669 66 N N 0.453 119.246 118.700 0.155 0.000 2.740 66 N HA -0.174 4.565 4.740 -0.002 0.000 0.248 66 N C -1.004 174.523 175.510 0.029 0.000 1.062 66 N CA 1.192 54.315 53.050 0.120 0.000 0.704 66 N CB -0.942 37.694 38.487 0.249 0.000 0.968 66 N HN 0.725 nan 8.380 nan 0.000 0.547 67 K N -0.025 120.375 120.400 -0.000 0.000 2.477 67 K HA 0.522 4.840 4.320 -0.002 0.000 0.255 67 K C -0.293 176.258 176.600 -0.081 0.000 0.952 67 K CA -0.784 55.480 56.287 -0.038 0.000 0.826 67 K CB 2.449 34.935 32.500 -0.023 0.000 1.331 67 K HN -0.001 nan 8.250 nan 0.000 0.437 68 R N 0.448 120.854 120.500 -0.156 0.000 2.604 68 R HA 0.360 4.698 4.340 -0.002 0.000 0.287 68 R C -0.638 175.680 176.300 0.031 0.000 0.970 68 R CA -0.692 55.235 56.100 -0.287 0.000 0.946 68 R CB 2.035 32.012 30.300 -0.538 0.000 1.127 68 R HN 0.470 nan 8.270 nan 0.000 0.473 69 S N 2.697 118.565 115.700 0.279 0.000 2.437 69 S HA 0.484 4.952 4.470 -0.002 0.000 0.305 69 S C -0.589 174.106 174.600 0.159 0.000 1.109 69 S CA -0.741 57.579 58.200 0.200 0.000 1.099 69 S CB 0.599 63.929 63.200 0.217 0.000 1.004 69 S HN 0.534 nan 8.310 nan 0.000 0.475 70 I N 3.736 124.350 120.570 0.073 0.000 2.509 70 I HA 0.508 4.676 4.170 -0.002 0.000 0.293 70 I C -0.477 175.651 176.117 0.019 0.000 1.020 70 I CA -0.583 60.742 61.300 0.042 0.000 1.088 70 I CB 1.617 39.624 38.000 0.012 0.000 1.267 70 I HN 0.649 nan 8.210 nan 0.000 0.430 71 E N 6.310 126.516 120.200 0.011 0.000 2.301 71 E HA 0.491 4.840 4.350 -0.002 0.000 0.275 71 E C -1.428 175.164 176.600 -0.013 0.000 1.030 71 E CA -0.564 55.837 56.400 0.002 0.000 0.852 71 E CB 1.927 31.628 29.700 0.000 0.000 1.060 71 E HN 0.326 nan 8.360 nan 0.000 0.401 72 L N 2.854 124.079 121.223 0.003 0.000 2.526 72 L HA 0.221 4.560 4.340 -0.002 0.000 0.263 72 L C -1.560 175.325 176.870 0.025 0.000 0.943 72 L CA -0.541 54.304 54.840 0.009 0.000 0.859 72 L CB 2.052 44.126 42.059 0.024 0.000 1.313 72 L HN 0.365 nan 8.230 nan 0.000 0.406 73 D N 4.511 124.921 120.400 0.017 0.000 2.411 73 D HA 0.252 4.891 4.640 -0.002 0.000 0.225 73 D C 0.738 177.062 176.300 0.041 0.000 1.156 73 D CA -0.039 53.975 54.000 0.023 0.000 0.874 73 D CB 0.953 41.760 40.800 0.011 0.000 1.034 73 D HN 0.588 nan 8.370 nan 0.000 0.502 74 M N 2.522 122.155 119.600 0.055 0.000 2.558 74 M HA -0.033 4.446 4.480 -0.002 0.000 0.255 74 M C 1.628 177.971 176.300 0.071 0.000 1.113 74 M CA 0.615 55.968 55.300 0.088 0.000 1.097 74 M CB 0.232 32.897 32.600 0.108 0.000 1.426 74 M HN 0.260 nan 8.290 nan 0.000 0.488 75 K N -0.105 120.315 120.400 0.033 0.000 2.458 75 K HA 0.100 4.418 4.320 -0.002 0.000 0.194 75 K C 0.334 176.945 176.600 0.017 0.000 1.024 75 K CA 0.217 56.514 56.287 0.017 0.000 1.108 75 K CB -0.420 32.077 32.500 -0.005 0.000 0.846 75 K HN 0.159 nan 8.250 nan 0.000 0.518 76 T N -1.259 113.312 114.554 0.028 0.000 2.922 76 T HA 0.250 4.599 4.350 -0.002 0.000 0.285 76 T C -1.725 172.996 174.700 0.036 0.000 1.005 76 T CA -2.043 60.072 62.100 0.024 0.000 1.061 76 T CB 1.513 70.393 68.868 0.021 0.000 1.007 76 T HN -0.183 nan 8.240 nan 0.000 0.502 77 P HA -0.030 nan 4.420 nan 0.000 0.219 77 P C 0.919 178.247 177.300 0.047 0.000 1.150 77 P CA 0.988 64.106 63.100 0.029 0.000 0.814 77 P CB 0.205 31.913 31.700 0.013 0.000 0.787 78 E N 0.091 120.315 120.200 0.039 0.000 2.106 78 E HA -0.055 4.293 4.350 -0.002 0.000 0.192 78 E C 2.398 179.032 176.600 0.056 0.000 0.984 78 E CA 1.440 57.864 56.400 0.041 0.000 0.806 78 E CB -1.265 28.449 29.700 0.024 0.000 0.750 78 E HN 0.256 nan 8.360 nan 0.000 0.458 79 G N 1.230 110.065 108.800 0.060 0.000 2.418 79 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.217 79 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.217 79 G C 1.367 176.351 174.900 0.140 0.000 1.158 79 G CA 0.823 45.970 45.100 0.079 0.000 0.771 79 G HN 0.154 nan 8.290 nan 0.000 0.545 80 K N 0.111 120.618 120.400 0.177 0.000 2.097 80 K HA -0.073 4.246 4.320 -0.002 0.000 0.206 80 K C 2.364 179.151 176.600 0.312 0.000 1.049 80 K CA 1.308 57.785 56.287 0.316 0.000 0.933 80 K CB -0.068 32.565 32.500 0.221 0.000 0.717 80 K HN 0.301 nan 8.250 nan 0.000 0.442 81 E N 1.556 121.864 120.200 0.180 0.000 2.051 81 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 81 E C 1.790 178.469 176.600 0.132 0.000 0.991 81 E CA 1.221 57.710 56.400 0.148 0.000 0.799 81 E CB -0.287 29.467 29.700 0.090 0.000 0.748 81 E HN 0.199 nan 8.360 nan 0.000 0.449 82 L N -0.231 121.054 121.223 0.102 0.000 2.042 82 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 82 L C 2.384 179.296 176.870 0.071 0.000 1.076 82 L CA 0.672 55.553 54.840 0.068 0.000 0.749 82 L CB -0.459 41.625 42.059 0.042 0.000 0.893 82 L HN 0.248 nan 8.230 nan 0.000 0.432 83 L N -0.105 121.181 121.223 0.105 0.000 2.046 83 L HA -0.221 4.117 4.340 -0.002 0.000 0.208 83 L C 2.487 179.402 176.870 0.076 0.000 1.077 83 L CA 1.731 56.602 54.840 0.052 0.000 0.747 83 L CB -0.660 41.395 42.059 -0.007 0.000 0.896 83 L HN 0.246 nan 8.230 nan 0.000 0.432 84 E N -1.234 119.101 120.200 0.225 0.000 2.085 84 E HA -0.275 4.074 4.350 -0.002 0.000 0.194 84 E C 2.130 178.785 176.600 0.092 0.000 0.994 84 E CA 1.332 57.863 56.400 0.217 0.000 0.801 84 E CB -0.118 29.733 29.700 0.252 0.000 0.743 84 E HN 0.609 nan 8.360 nan 0.000 0.453 85 Q N 0.013 119.857 119.800 0.074 0.000 2.084 85 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 85 Q C 2.212 178.223 176.000 0.019 0.000 0.978 85 Q CA 1.418 57.244 55.803 0.038 0.000 0.844 85 Q CB -0.106 28.653 28.738 0.034 0.000 0.898 85 Q HN 0.349 nan 8.270 nan 0.000 0.426 86 M N -0.043 119.564 119.600 0.012 0.000 2.175 86 M HA -0.134 4.345 4.480 -0.002 0.000 0.264 86 M C 2.107 178.400 176.300 -0.010 0.000 1.063 86 M CA 1.248 56.541 55.300 -0.013 0.000 1.119 86 M CB -0.218 32.358 32.600 -0.039 0.000 1.377 86 M HN 0.202 nan 8.290 nan 0.000 0.415 87 I N 0.333 120.905 120.570 0.004 0.000 2.264 87 I HA -0.298 3.871 4.170 -0.002 0.000 0.248 87 I C 2.124 178.245 176.117 0.007 0.000 1.111 87 I CA 1.404 62.713 61.300 0.015 0.000 1.382 87 I CB -0.341 37.675 38.000 0.027 0.000 1.060 87 I HN 0.268 nan 8.210 nan 0.000 0.418 88 K N 0.650 121.051 120.400 0.001 0.000 2.362 88 K HA -0.088 4.231 4.320 -0.002 0.000 0.200 88 K C 1.530 178.125 176.600 -0.008 0.000 1.046 88 K CA 0.836 57.118 56.287 -0.008 0.000 0.952 88 K CB 0.071 32.566 32.500 -0.008 0.000 0.753 88 K HN 0.319 nan 8.250 nan 0.000 0.466 89 K N -0.057 120.339 120.400 -0.008 0.000 2.358 89 K HA 0.191 4.510 4.320 -0.002 0.000 0.197 89 K C 0.184 176.776 176.600 -0.014 0.000 1.025 89 K CA -0.142 56.138 56.287 -0.012 0.000 1.104 89 K CB 1.117 33.609 32.500 -0.013 0.000 0.855 89 K HN -0.015 nan 8.250 nan 0.000 0.531 90 A N 1.503 124.318 122.820 -0.009 0.000 2.316 90 A HA 0.161 4.480 4.320 -0.002 0.000 0.284 90 A C 0.236 177.820 177.584 0.001 0.000 1.115 90 A CA -0.454 51.579 52.037 -0.007 0.000 0.812 90 A CB 0.563 19.565 19.000 0.004 0.000 1.064 90 A HN 0.044 nan 8.150 nan 0.000 0.489 91 D N 0.137 120.534 120.400 -0.005 0.000 2.262 91 D HA 0.126 4.765 4.640 -0.002 0.000 0.212 91 D C -0.138 176.171 176.300 0.014 0.000 0.964 91 D CA 1.386 55.383 54.000 -0.005 0.000 0.875 91 D CB 0.501 41.288 40.800 -0.023 0.000 0.996 91 D HN 0.268 nan 8.370 nan 0.000 0.497 92 V N 1.588 121.512 119.914 0.015 0.000 2.686 92 V HA 0.342 4.461 4.120 -0.002 0.000 0.306 92 V C -0.441 175.683 176.094 0.049 0.000 1.065 92 V CA -0.603 61.716 62.300 0.030 0.000 0.894 92 V CB 2.264 34.093 31.823 0.009 0.000 1.004 92 V HN -0.062 nan 8.190 nan 0.000 0.424 93 M N 4.339 123.996 119.600 0.095 0.000 2.268 93 M HA 0.701 5.179 4.480 -0.002 0.000 0.344 93 M C -1.045 175.343 176.300 0.146 0.000 1.106 93 M CA -0.676 54.723 55.300 0.165 0.000 1.010 93 M CB 2.033 34.786 32.600 0.256 0.000 1.649 93 M HN 0.426 nan 8.290 nan 0.000 0.443 94 V N 2.432 122.447 119.914 0.168 0.000 2.604 94 V HA 0.672 4.791 4.120 -0.002 0.000 0.305 94 V C -0.766 175.418 176.094 0.150 0.000 1.043 94 V CA -0.630 61.733 62.300 0.105 0.000 0.888 94 V CB 1.877 33.722 31.823 0.038 0.000 0.995 94 V HN 0.930 nan 8.190 nan 0.000 0.429 95 E N 2.569 122.791 120.200 0.037 0.000 2.390 95 E HA 0.505 4.854 4.350 -0.002 0.000 0.277 95 E C -0.769 175.747 176.600 -0.140 0.000 0.939 95 E CA -0.900 55.442 56.400 -0.097 0.000 0.769 95 E CB 1.714 31.348 29.700 -0.111 0.000 1.251 95 E HN 0.544 nan 8.360 nan 0.000 0.450 96 N N 1.794 120.339 118.700 -0.259 0.000 2.536 96 N HA 0.156 4.894 4.740 -0.002 0.000 0.286 96 N C -1.015 174.455 175.510 -0.066 0.000 1.577 96 N CA -0.421 52.538 53.050 -0.151 0.000 0.883 96 N CB -0.017 38.370 38.487 -0.168 0.000 1.390 96 N HN 0.302 nan 8.380 nan 0.000 0.491 97 F N 1.296 121.326 119.950 0.134 0.000 2.456 97 F HA 0.352 4.877 4.527 -0.002 0.000 0.306 97 F C 2.058 177.904 175.800 0.077 0.000 1.278 97 F CA -0.166 57.923 58.000 0.149 0.000 1.264 97 F CB 0.337 39.383 39.000 0.077 0.000 1.253 97 F HN 0.000 nan 8.300 nan 0.000 0.554 98 G N 0.270 109.255 108.800 0.307 0.000 2.667 98 G HA2 0.290 4.249 3.960 -0.002 0.000 0.250 98 G HA3 0.290 4.249 3.960 -0.002 0.000 0.250 98 G C -2.612 172.364 174.900 0.127 0.000 1.212 98 G CA -1.122 44.075 45.100 0.161 0.000 0.874 98 G HN 0.314 nan 8.290 nan 0.000 0.561 99 P HA 0.119 nan 4.420 nan 0.000 0.264 99 P C 0.956 178.299 177.300 0.071 0.000 1.193 99 P CA 1.242 64.387 63.100 0.075 0.000 0.763 99 P CB 0.800 32.543 31.700 0.071 0.000 0.810 100 G N 2.978 111.818 108.800 0.067 0.000 2.212 100 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.266 100 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.266 100 G C 1.160 176.082 174.900 0.038 0.000 0.978 100 G CA 0.617 45.748 45.100 0.053 0.000 0.632 100 G HN 0.706 nan 8.290 nan 0.000 0.537 101 A N -0.306 122.541 122.820 0.045 0.000 1.902 101 A HA 0.262 4.580 4.320 -0.002 0.000 0.217 101 A C 2.353 179.883 177.584 -0.090 0.000 1.181 101 A CA 2.241 54.260 52.037 -0.029 0.000 0.623 101 A CB -0.297 18.695 19.000 -0.013 0.000 0.818 101 A HN 1.226 nan 8.150 nan 0.000 0.443 102 L N 0.057 121.279 121.223 -0.002 0.000 2.093 102 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 102 L C 1.599 178.512 176.870 0.071 0.000 1.085 102 L CA 2.197 57.040 54.840 0.005 0.000 0.755 102 L CB -0.625 41.477 42.059 0.071 0.000 0.904 102 L HN 0.337 nan 8.230 nan 0.000 0.435 103 D N -0.351 120.090 120.400 0.069 0.000 2.104 103 D HA -0.197 4.442 4.640 -0.002 0.000 0.194 103 D C 2.271 178.576 176.300 0.008 0.000 0.994 103 D CA 1.345 55.382 54.000 0.060 0.000 0.830 103 D CB -0.144 40.687 40.800 0.051 0.000 0.959 103 D HN 0.378 nan 8.370 nan 0.000 0.452 104 R N -0.118 120.374 120.500 -0.013 0.000 2.115 104 R HA 0.060 4.399 4.340 -0.002 0.000 0.230 104 R C 2.354 178.624 176.300 -0.049 0.000 1.111 104 R CA 0.609 56.686 56.100 -0.040 0.000 0.976 104 R CB -0.211 30.063 30.300 -0.043 0.000 0.870 104 R HN 0.233 nan 8.270 nan 0.000 0.445 105 M N -0.613 118.967 119.600 -0.033 0.000 2.549 105 M HA -0.007 4.472 4.480 -0.002 0.000 0.260 105 M C 0.913 177.247 176.300 0.055 0.000 1.076 105 M CA 1.321 56.633 55.300 0.020 0.000 1.090 105 M CB 0.413 33.024 32.600 0.019 0.000 1.418 105 M HN 0.509 nan 8.290 nan 0.000 0.486 106 G N -0.101 108.659 108.800 -0.066 0.000 2.154 106 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.186 106 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.186 106 G C -0.253 174.267 174.900 -0.633 0.000 1.000 106 G CA -0.794 44.078 45.100 -0.379 0.000 0.664 106 G HN 0.407 nan 8.290 nan 0.000 0.513 107 F N 2.469 122.458 119.950 0.065 0.000 2.622 107 F HA 0.416 4.942 4.527 -0.002 0.000 0.338 107 F C 1.024 176.920 175.800 0.160 0.000 1.334 107 F CA -0.248 57.866 58.000 0.191 0.000 1.179 107 F CB 0.731 39.821 39.000 0.149 0.000 1.471 107 F HN 0.214 nan 8.300 nan 0.000 0.576 108 T N -2.665 112.037 114.554 0.248 0.000 2.856 108 T HA -0.122 4.227 4.350 -0.002 0.000 0.306 108 T C 1.284 176.178 174.700 0.324 0.000 1.062 108 T CA -0.557 61.684 62.100 0.235 0.000 1.083 108 T CB 1.006 69.963 68.868 0.147 0.000 0.984 108 T HN 0.707 nan 8.240 nan 0.000 0.542 109 W N 1.510 122.878 121.300 0.113 0.000 2.342 109 W HA -0.214 4.445 4.660 -0.002 0.000 0.297 109 W C 1.428 178.003 176.519 0.094 0.000 1.213 109 W CA 1.570 58.972 57.345 0.094 0.000 1.251 109 W CB -0.096 29.404 29.460 0.066 0.000 1.136 109 W HN 0.819 nan 8.180 nan 0.000 0.526 110 E N -0.142 120.031 120.200 -0.046 0.000 2.051 110 E HA -0.262 4.087 4.350 -0.002 0.000 0.192 110 E C 1.767 178.308 176.600 -0.098 0.000 0.991 110 E CA 1.856 58.147 56.400 -0.181 0.000 0.799 110 E CB -1.244 28.436 29.700 -0.033 0.000 0.748 110 E HN 0.354 nan 8.360 nan 0.000 0.449 111 Y N 0.822 121.066 120.300 -0.092 0.000 2.181 111 Y HA -0.150 4.399 4.550 -0.002 0.000 0.288 111 Y C 1.866 177.745 175.900 -0.036 0.000 1.146 111 Y CA 1.184 59.246 58.100 -0.062 0.000 1.164 111 Y CB -0.312 38.118 38.460 -0.049 0.000 0.982 111 Y HN -0.003 nan 8.280 nan 0.000 0.515 112 I N 0.001 120.553 120.570 -0.030 0.000 2.208 112 I HA -0.404 3.765 4.170 -0.002 0.000 0.245 112 I C 2.391 178.355 176.117 -0.255 0.000 1.097 112 I CA 1.798 63.057 61.300 -0.069 0.000 1.363 112 I CB -0.480 37.626 38.000 0.176 0.000 1.051 112 I HN 0.316 nan 8.210 nan 0.000 0.413 113 Q N 0.079 119.587 119.800 -0.487 0.000 2.124 113 Q HA -0.265 4.074 4.340 -0.002 0.000 0.202 113 Q C 2.150 177.973 176.000 -0.296 0.000 0.977 113 Q CA 1.546 57.039 55.803 -0.517 0.000 0.850 113 Q CB -0.151 28.145 28.738 -0.737 0.000 0.901 113 Q HN 0.509 nan 8.270 nan 0.000 0.429 114 E N 0.718 120.759 120.200 -0.266 0.000 2.051 114 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 114 E C 1.985 178.462 176.600 -0.206 0.000 0.991 114 E CA 0.700 56.984 56.400 -0.194 0.000 0.799 114 E CB 0.015 29.630 29.700 -0.143 0.000 0.748 114 E HN 0.307 nan 8.360 nan 0.000 0.449 115 L N 0.190 121.234 121.223 -0.300 0.000 2.046 115 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 115 L C 1.161 177.953 176.870 -0.130 0.000 1.077 115 L CA 0.763 55.461 54.840 -0.236 0.000 0.747 115 L CB -0.132 41.762 42.059 -0.275 0.000 0.896 115 L HN 0.115 nan 8.230 nan 0.000 0.432 116 N N -1.507 117.121 118.700 -0.120 0.000 2.629 116 N HA 0.170 4.909 4.740 -0.002 0.000 0.277 116 N C -2.330 173.135 175.510 -0.076 0.000 1.188 116 N CA -1.437 51.571 53.050 -0.071 0.000 0.835 116 N CB 1.561 40.029 38.487 -0.032 0.000 1.420 116 N HN -0.278 nan 8.380 nan 0.000 0.542 117 P HA 0.075 nan 4.420 nan 0.000 0.230 117 P C 0.655 177.944 177.300 -0.019 0.000 1.158 117 P CA 0.863 63.920 63.100 -0.071 0.000 0.769 117 P CB 0.409 32.074 31.700 -0.058 0.000 0.807 118 R N -1.350 119.147 120.500 -0.005 0.000 2.290 118 R HA 0.169 4.507 4.340 -0.002 0.000 0.197 118 R C 0.491 176.818 176.300 0.045 0.000 0.913 118 R CA -0.136 55.971 56.100 0.012 0.000 1.040 118 R CB 0.053 30.346 30.300 -0.011 0.000 0.992 118 R HN 0.076 nan 8.270 nan 0.000 0.500 119 V N 1.831 121.787 119.914 0.070 0.000 2.686 119 V HA 0.189 4.308 4.120 -0.002 0.000 0.295 119 V C -0.064 176.156 176.094 0.210 0.000 1.055 119 V CA -0.183 62.183 62.300 0.110 0.000 1.050 119 V CB 0.878 32.765 31.823 0.106 0.000 0.984 119 V HN 0.068 nan 8.190 nan 0.000 0.482 120 I N 6.783 127.439 120.570 0.144 0.000 2.336 120 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 120 I C -0.522 175.649 176.117 0.090 0.000 0.991 120 I CA -0.483 60.882 61.300 0.108 0.000 1.227 120 I CB 1.570 39.590 38.000 0.034 0.000 1.366 120 I HN 0.439 nan 8.210 nan 0.000 0.466 121 L N 7.720 128.943 121.223 0.001 0.000 2.265 121 L HA 0.722 5.060 4.340 -0.002 0.000 0.289 121 L C -0.243 176.559 176.870 -0.115 0.000 1.033 121 L CA -0.106 54.719 54.840 -0.026 0.000 0.814 121 L CB 0.917 42.959 42.059 -0.029 0.000 1.203 121 L HN 0.653 nan 8.230 nan 0.000 0.423 122 A N 3.705 126.501 122.820 -0.038 0.000 2.318 122 A HA 0.864 5.182 4.320 -0.002 0.000 0.317 122 A C -0.661 176.904 177.584 -0.031 0.000 1.159 122 A CA -0.449 51.559 52.037 -0.047 0.000 0.799 122 A CB 1.016 20.002 19.000 -0.023 0.000 1.194 122 A HN 0.677 nan 8.150 nan 0.000 0.479 123 S N 0.653 116.325 115.700 -0.046 0.000 2.538 123 S HA 0.565 5.034 4.470 -0.002 0.000 0.288 123 S C -0.513 174.061 174.600 -0.043 0.000 1.108 123 S CA -0.550 57.627 58.200 -0.038 0.000 0.971 123 S CB 1.748 64.928 63.200 -0.034 0.000 1.041 123 S HN 0.624 nan 8.310 nan 0.000 0.483 124 V N 3.585 123.469 119.914 -0.050 0.000 2.432 124 V HA 0.434 4.552 4.120 -0.002 0.000 0.275 124 V C 0.037 176.089 176.094 -0.070 0.000 1.043 124 V CA -0.346 61.916 62.300 -0.064 0.000 0.925 124 V CB 0.832 32.610 31.823 -0.076 0.000 0.985 124 V HN 0.761 nan 8.190 nan 0.000 0.466 125 K N 2.544 122.896 120.400 -0.081 0.000 2.350 125 K HA 0.631 4.950 4.320 -0.002 0.000 0.241 125 K C 1.135 177.649 176.600 -0.143 0.000 0.994 125 K CA -0.353 55.884 56.287 -0.083 0.000 0.839 125 K CB 2.024 34.496 32.500 -0.046 0.000 1.244 125 K HN 0.587 nan 8.250 nan 0.000 0.443 126 G N 0.242 108.948 108.800 -0.157 0.000 2.456 126 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.213 126 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.213 126 G C -0.260 174.412 174.900 -0.380 0.000 1.215 126 G CA 0.934 45.876 45.100 -0.264 0.000 0.805 126 G HN 0.413 nan 8.290 nan 0.000 0.537 127 Y N -0.073 120.096 120.300 -0.218 0.000 2.487 127 Y HA 0.643 5.192 4.550 -0.002 0.000 0.337 127 Y C 0.620 176.442 175.900 -0.129 0.000 1.076 127 Y CA -0.966 56.974 58.100 -0.266 0.000 1.115 127 Y CB 1.764 39.941 38.460 -0.471 0.000 1.235 127 Y HN 0.303 nan 8.280 nan 0.000 0.468 128 A N 1.376 124.260 122.820 0.107 0.000 2.425 128 A HA 0.115 4.434 4.320 -0.002 0.000 0.242 128 A C 0.107 177.767 177.584 0.128 0.000 1.077 128 A CA -0.464 51.633 52.037 0.100 0.000 0.781 128 A CB -0.027 19.040 19.000 0.111 0.000 1.020 128 A HN 0.812 nan 8.150 nan 0.000 0.494 129 E N 0.381 120.627 120.200 0.076 0.000 2.415 129 E HA 0.327 4.676 4.350 -0.002 0.000 0.263 129 E C 1.230 177.879 176.600 0.080 0.000 0.995 129 E CA 1.061 57.504 56.400 0.071 0.000 0.915 129 E CB -0.031 29.693 29.700 0.040 0.000 0.951 129 E HN 1.393 nan 8.360 nan 0.000 0.449 130 G N 3.791 112.641 108.800 0.084 0.000 2.234 130 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.235 130 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.235 130 G C 0.198 175.142 174.900 0.073 0.000 0.997 130 G CA 0.181 45.319 45.100 0.064 0.000 0.623 130 G HN 0.766 nan 8.290 nan 0.000 0.514 131 H N 1.339 120.423 119.070 0.022 0.000 2.871 131 H HA 0.454 5.009 4.556 -0.002 0.000 0.355 131 H C 1.860 177.168 175.328 -0.034 0.000 1.092 131 H CA 0.899 56.948 56.048 0.002 0.000 1.420 131 H CB 1.253 31.035 29.762 0.035 0.000 1.400 131 H HN 0.372 nan 8.280 nan 0.000 0.604 132 A N 4.457 127.290 122.820 0.022 0.000 1.978 132 A HA -0.215 4.103 4.320 -0.002 0.000 0.220 132 A C 1.531 179.185 177.584 0.117 0.000 1.170 132 A CA 1.607 53.685 52.037 0.068 0.000 0.636 132 A CB -0.050 18.939 19.000 -0.018 0.000 0.810 132 A HN 0.723 nan 8.150 nan 0.000 0.448 133 N N -0.570 118.158 118.700 0.047 0.000 2.279 133 N HA 0.062 4.801 4.740 -0.002 0.000 0.226 133 N C 1.005 176.140 175.510 -0.624 0.000 1.126 133 N CA 0.330 53.008 53.050 -0.619 0.000 0.846 133 N CB 0.198 37.852 38.487 -1.387 0.000 1.050 133 N HN 0.732 nan 8.380 nan 0.000 0.502 134 E N 0.603 120.729 120.200 -0.123 0.000 2.233 134 E HA -0.255 4.094 4.350 -0.002 0.000 0.199 134 E C 0.926 177.529 176.600 0.005 0.000 1.004 134 E CA 1.347 57.756 56.400 0.016 0.000 0.819 134 E CB 0.065 29.832 29.700 0.112 0.000 0.738 134 E HN 0.682 nan 8.360 nan 0.000 0.478 135 H N -1.560 117.496 119.070 -0.023 0.000 2.563 135 H HA 0.261 4.815 4.556 -0.002 0.000 0.264 135 H C 0.599 175.928 175.328 0.001 0.000 0.957 135 H CA -0.353 55.692 56.048 -0.005 0.000 1.173 135 H CB -0.151 29.604 29.762 -0.012 0.000 1.420 135 H HN -0.001 nan 8.280 nan 0.000 0.551 136 L N 1.892 122.848 121.223 -0.445 0.000 2.397 136 L HA 0.175 4.514 4.340 -0.002 0.000 0.271 136 L C 0.132 176.967 176.870 -0.058 0.000 1.148 136 L CA -0.300 54.402 54.840 -0.230 0.000 0.825 136 L CB 0.967 42.875 42.059 -0.253 0.000 1.117 136 L HN 0.261 nan 8.230 nan 0.000 0.456 137 K N 2.252 122.631 120.400 -0.036 0.000 2.276 137 K HA 0.470 4.789 4.320 -0.002 0.000 0.283 137 K C -1.024 175.462 176.600 -0.191 0.000 1.044 137 K CA -0.378 55.848 56.287 -0.101 0.000 0.944 137 K CB 1.439 33.956 32.500 0.028 0.000 1.012 137 K HN 0.248 nan 8.250 nan 0.000 0.472 138 V N 4.352 123.987 119.914 -0.464 0.000 2.577 138 V HA 0.373 4.492 4.120 -0.002 0.000 0.303 138 V C -1.282 174.346 176.094 -0.776 0.000 1.042 138 V CA -0.976 61.066 62.300 -0.430 0.000 0.872 138 V CB 0.803 32.418 31.823 -0.346 0.000 0.998 138 V HN 0.610 nan 8.190 nan 0.000 0.423 139 Y N 0.800 121.066 120.300 -0.058 0.000 2.570 139 Y HA 0.525 5.074 4.550 -0.002 0.000 0.345 139 Y C 1.156 177.020 175.900 -0.060 0.000 1.014 139 Y CA -0.836 57.229 58.100 -0.060 0.000 1.063 139 Y CB 1.260 39.696 38.460 -0.041 0.000 1.272 139 Y HN 0.673 nan 8.280 nan 0.000 0.477 140 E N 1.191 121.454 120.200 0.104 0.000 2.813 140 E HA -0.409 3.940 4.350 -0.002 0.000 0.233 140 E C 1.151 177.754 176.600 0.005 0.000 0.922 140 E CA 2.840 59.261 56.400 0.035 0.000 1.351 140 E CB -0.553 29.172 29.700 0.043 0.000 1.349 140 E HN 0.799 nan 8.360 nan 0.000 0.485 141 N N -0.796 117.916 118.700 0.020 0.000 2.396 141 N HA -0.062 4.677 4.740 -0.002 0.000 0.180 141 N C 1.816 177.323 175.510 -0.005 0.000 1.028 141 N CA 1.165 54.217 53.050 0.004 0.000 0.893 141 N CB -0.150 38.343 38.487 0.010 0.000 0.967 141 N HN 0.169 nan 8.380 nan 0.000 0.440 142 V N 1.228 121.143 119.914 0.002 0.000 2.427 142 V HA -0.159 3.960 4.120 -0.002 0.000 0.248 142 V C 2.383 178.429 176.094 -0.080 0.000 1.051 142 V CA 1.741 64.030 62.300 -0.018 0.000 1.048 142 V CB -0.891 30.931 31.823 -0.002 0.000 0.666 142 V HN 0.269 nan 8.190 nan 0.000 0.456 143 A N -0.725 122.025 122.820 -0.116 0.000 1.898 143 A HA -0.233 4.086 4.320 -0.002 0.000 0.216 143 A C 2.190 179.699 177.584 -0.126 0.000 1.181 143 A CA 1.544 53.473 52.037 -0.180 0.000 0.620 143 A CB -0.433 18.455 19.000 -0.187 0.000 0.819 143 A HN 0.603 nan 8.150 nan 0.000 0.442 144 Q N -0.891 118.863 119.800 -0.076 0.000 2.135 144 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 144 Q C 2.295 178.272 176.000 -0.038 0.000 0.981 144 Q CA 1.661 57.433 55.803 -0.051 0.000 0.856 144 Q CB -0.470 28.249 28.738 -0.031 0.000 0.902 144 Q HN 0.768 nan 8.270 nan 0.000 0.425 145 C N 0.269 119.549 119.300 -0.033 0.000 2.466 145 C HA -0.078 4.381 4.460 -0.002 0.000 0.278 145 C C 3.156 178.140 174.990 -0.011 0.000 1.288 145 C CA 1.086 60.097 59.018 -0.012 0.000 1.722 145 C CB -0.911 26.830 27.740 0.002 0.000 2.017 145 C HN 0.655 nan 8.230 nan 0.000 0.488 146 S N 0.787 116.461 115.700 -0.043 0.000 2.423 146 S HA -0.006 4.463 4.470 -0.002 0.000 0.231 146 S C 1.710 176.286 174.600 -0.041 0.000 1.014 146 S CA 1.561 59.738 58.200 -0.037 0.000 0.965 146 S CB -0.534 62.559 63.200 -0.178 0.000 0.785 146 S HN 0.613 nan 8.310 nan 0.000 0.495 147 G N -0.454 108.305 108.800 -0.068 0.000 3.088 147 G HA2 0.471 4.430 3.960 -0.002 0.000 0.217 147 G HA3 0.471 4.430 3.960 -0.002 0.000 0.217 147 G C 0.996 175.885 174.900 -0.019 0.000 1.159 147 G CA 0.010 45.076 45.100 -0.057 0.000 0.760 147 G HN 1.311 nan 8.290 nan 0.000 0.550 148 G N -0.681 108.117 108.800 -0.003 0.000 2.213 148 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.236 148 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.236 148 G C 1.418 176.327 174.900 0.014 0.000 0.991 148 G CA 0.981 46.090 45.100 0.015 0.000 0.629 148 G HN 1.072 nan 8.290 nan 0.000 0.517 149 A N 0.730 123.549 122.820 -0.002 0.000 1.873 149 A HA 0.463 4.782 4.320 -0.002 0.000 0.215 149 A C 2.850 180.434 177.584 0.000 0.000 1.186 149 A CA 2.890 54.924 52.037 -0.004 0.000 0.616 149 A CB -0.967 18.022 19.000 -0.018 0.000 0.823 149 A HN 1.774 nan 8.150 nan 0.000 0.442 150 A N -0.021 122.799 122.820 -0.000 0.000 1.908 150 A HA 0.118 4.437 4.320 -0.002 0.000 0.218 150 A C 2.492 180.087 177.584 0.018 0.000 1.181 150 A CA 2.204 54.244 52.037 0.005 0.000 0.627 150 A CB -1.077 17.927 19.000 0.005 0.000 0.818 150 A HN 1.141 nan 8.150 nan 0.000 0.445 151 A N -0.622 122.215 122.820 0.027 0.000 2.024 151 A HA -0.060 4.258 4.320 -0.002 0.000 0.220 151 A C 2.075 179.694 177.584 0.058 0.000 1.164 151 A CA 2.277 54.340 52.037 0.043 0.000 0.643 151 A CB -0.911 18.117 19.000 0.047 0.000 0.806 151 A HN 0.891 nan 8.150 nan 0.000 0.451 152 T N -4.405 110.180 114.554 0.052 0.000 3.129 152 T HA 0.335 4.684 4.350 -0.002 0.000 0.267 152 T C 0.147 174.863 174.700 0.027 0.000 1.018 152 T CA 0.223 62.366 62.100 0.071 0.000 0.903 152 T CB 0.084 69.004 68.868 0.088 0.000 1.067 152 T HN 0.082 nan 8.240 nan 0.000 0.549 153 T N 1.458 116.012 114.554 -0.000 0.000 2.824 153 T HA 0.713 5.062 4.350 -0.002 0.000 0.282 153 T C 0.463 175.134 174.700 -0.049 0.000 0.993 153 T CA 0.191 62.265 62.100 -0.044 0.000 0.967 153 T CB 1.377 70.221 68.868 -0.039 0.000 0.960 153 T HN 0.783 nan 8.240 nan 0.000 0.441 154 G N 2.359 111.091 108.800 -0.113 0.000 2.378 154 G HA2 0.019 3.977 3.960 -0.002 0.000 0.198 154 G HA3 0.019 3.977 3.960 -0.002 0.000 0.198 154 G C -1.462 173.287 174.900 -0.251 0.000 1.223 154 G CA -0.919 44.137 45.100 -0.074 0.000 1.088 154 G HN 0.593 nan 8.290 nan 0.000 0.530 155 F N 0.374 120.216 119.950 -0.180 0.000 2.538 155 F HA 0.532 5.058 4.527 -0.002 0.000 0.325 155 F C 1.407 177.059 175.800 -0.246 0.000 1.066 155 F CA 0.064 57.838 58.000 -0.377 0.000 0.946 155 F CB 1.445 40.052 39.000 -0.654 0.000 1.199 155 F HN 0.767 nan 8.300 nan 0.000 0.473 156 W N 0.041 121.469 121.300 0.214 0.000 2.364 156 W HA -0.117 4.541 4.660 -0.002 0.000 0.281 156 W C 0.953 177.541 176.519 0.115 0.000 1.219 156 W CA 1.192 58.613 57.345 0.126 0.000 1.220 156 W CB -0.769 28.747 29.460 0.094 0.000 1.127 156 W HN 0.408 nan 8.180 nan 0.000 0.556 157 D N -0.434 119.878 120.400 -0.148 0.000 2.424 157 D HA 0.315 4.954 4.640 -0.002 0.000 0.220 157 D C 0.743 177.015 176.300 -0.048 0.000 1.150 157 D CA 0.143 54.136 54.000 -0.012 0.000 0.831 157 D CB -0.239 40.562 40.800 0.001 0.000 0.981 157 D HN 0.174 nan 8.370 nan 0.000 0.500 158 G N 0.347 109.126 108.800 -0.036 0.000 3.015 158 G HA2 0.623 4.582 3.960 -0.002 0.000 0.281 158 G HA3 0.623 4.582 3.960 -0.002 0.000 0.281 158 G C -2.890 172.021 174.900 0.018 0.000 1.386 158 G CA -1.399 43.690 45.100 -0.017 0.000 0.959 158 G HN -0.053 nan 8.290 nan 0.000 0.522 159 P HA 0.380 nan 4.420 nan 0.000 0.278 159 P C -2.784 174.533 177.300 0.027 0.000 1.266 159 P CA -1.437 61.677 63.100 0.023 0.000 0.807 159 P CB 0.527 32.236 31.700 0.014 0.000 1.094 160 P HA 0.093 nan 4.420 nan 0.000 0.265 160 P C -0.503 176.806 177.300 0.015 0.000 1.187 160 P CA 0.819 63.934 63.100 0.025 0.000 0.766 160 P CB -0.028 31.687 31.700 0.025 0.000 0.820 161 T N 1.567 116.125 114.554 0.008 0.000 2.881 161 T HA 0.409 4.758 4.350 -0.002 0.000 0.290 161 T C -0.130 174.565 174.700 -0.008 0.000 1.000 161 T CA -0.673 61.427 62.100 0.001 0.000 0.978 161 T CB 1.067 69.936 68.868 0.002 0.000 0.997 161 T HN 0.280 nan 8.240 nan 0.000 0.443 162 V N 1.367 121.276 119.914 -0.009 0.000 2.775 162 V HA 0.679 4.798 4.120 -0.002 0.000 0.299 162 V C 0.630 176.711 176.094 -0.021 0.000 1.062 162 V CA -0.626 61.666 62.300 -0.014 0.000 1.063 162 V CB 1.405 33.222 31.823 -0.010 0.000 0.994 162 V HN 0.852 nan 8.190 nan 0.000 0.483 163 S N 3.055 118.740 115.700 -0.025 0.000 2.565 163 S HA 0.463 4.931 4.470 -0.002 0.000 0.274 163 S C 1.440 176.025 174.600 -0.026 0.000 1.309 163 S CA 0.104 58.286 58.200 -0.031 0.000 1.043 163 S CB 0.916 64.096 63.200 -0.032 0.000 0.939 163 S HN 1.425 nan 8.310 nan 0.000 0.504 164 G N 3.286 112.068 108.800 -0.030 0.000 2.432 164 G HA2 0.095 4.053 3.960 -0.002 0.000 0.219 164 G HA3 0.095 4.053 3.960 -0.002 0.000 0.219 164 G C 0.617 175.505 174.900 -0.020 0.000 1.135 164 G CA 0.573 45.657 45.100 -0.026 0.000 0.767 164 G HN 1.088 nan 8.290 nan 0.000 0.550 165 A N 0.236 123.044 122.820 -0.020 0.000 2.462 165 A HA 0.600 4.918 4.320 -0.002 0.000 0.243 165 A C 0.947 178.532 177.584 0.002 0.000 1.076 165 A CA 0.369 52.401 52.037 -0.009 0.000 0.773 165 A CB 0.419 19.410 19.000 -0.015 0.000 1.010 165 A HN 1.002 nan 8.150 nan 0.000 0.493 166 A N 3.018 125.852 122.820 0.022 0.000 3.026 166 A HA 0.401 4.719 4.320 -0.002 0.000 0.272 166 A C 1.016 178.617 177.584 0.027 0.000 1.782 166 A CA -0.312 51.745 52.037 0.033 0.000 1.451 166 A CB -0.883 18.163 19.000 0.076 0.000 1.081 166 A HN 0.846 nan 8.150 nan 0.000 0.611 167 L N 0.676 121.903 121.223 0.007 0.000 2.201 167 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 167 L C 2.564 179.422 176.870 -0.021 0.000 1.105 167 L CA 1.387 56.225 54.840 -0.003 0.000 0.775 167 L CB -0.411 41.637 42.059 -0.018 0.000 0.913 167 L HN 0.670 nan 8.230 nan 0.000 0.440 168 G N -0.448 108.337 108.800 -0.026 0.000 2.439 168 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.212 168 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.212 168 G C 0.991 175.872 174.900 -0.032 0.000 1.199 168 G CA 0.441 45.511 45.100 -0.050 0.000 0.807 168 G HN 0.213 nan 8.290 nan 0.000 0.537 169 D N 0.489 120.890 120.400 0.003 0.000 2.191 169 D HA 0.045 4.684 4.640 -0.002 0.000 0.221 169 D C 2.930 179.262 176.300 0.052 0.000 1.006 169 D CA 1.126 55.136 54.000 0.015 0.000 0.910 169 D CB -0.608 40.206 40.800 0.022 0.000 1.031 169 D HN 0.139 nan 8.370 nan 0.000 0.447 170 S N 0.641 116.404 115.700 0.105 0.000 2.383 170 S HA -0.202 4.267 4.470 -0.002 0.000 0.229 170 S C 1.687 176.354 174.600 0.112 0.000 1.030 170 S CA 1.311 59.600 58.200 0.148 0.000 1.002 170 S CB -0.422 62.894 63.200 0.192 0.000 0.829 170 S HN 0.242 nan 8.310 nan 0.000 0.467 171 N N 1.461 120.220 118.700 0.098 0.000 2.069 171 N HA -0.096 4.643 4.740 -0.002 0.000 0.191 171 N C 1.620 177.250 175.510 0.199 0.000 1.031 171 N CA 1.962 55.097 53.050 0.143 0.000 0.852 171 N CB -0.437 38.111 38.487 0.101 0.000 1.018 171 N HN 0.224 nan 8.380 nan 0.000 0.423 172 S N -0.994 114.749 115.700 0.072 0.000 2.382 172 S HA -0.016 4.453 4.470 -0.002 0.000 0.228 172 S C 1.936 176.584 174.600 0.080 0.000 1.027 172 S CA 1.091 59.307 58.200 0.026 0.000 0.991 172 S CB -0.917 62.252 63.200 -0.051 0.000 0.823 172 S HN 0.639 nan 8.310 nan 0.000 0.469 173 G N 1.778 110.622 108.800 0.074 0.000 2.418 173 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.217 173 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.217 173 G C 1.350 176.301 174.900 0.085 0.000 1.158 173 G CA 0.805 45.946 45.100 0.068 0.000 0.771 173 G HN 0.303 nan 8.290 nan 0.000 0.545 174 M N 0.115 119.781 119.600 0.111 0.000 2.132 174 M HA 0.026 4.505 4.480 -0.002 0.000 0.263 174 M C 2.186 178.518 176.300 0.053 0.000 1.065 174 M CA 1.129 56.484 55.300 0.091 0.000 1.122 174 M CB -1.312 31.340 32.600 0.086 0.000 1.365 174 M HN 0.301 nan 8.290 nan 0.000 0.411 175 H N -0.123 118.962 119.070 0.025 0.000 2.353 175 H HA -0.121 4.434 4.556 -0.002 0.000 0.300 175 H C 1.870 177.199 175.328 0.001 0.000 1.090 175 H CA 1.540 57.594 56.048 0.011 0.000 1.327 175 H CB -0.228 29.532 29.762 -0.003 0.000 1.383 175 H HN 0.144 nan 8.280 nan 0.000 0.508 176 L N 0.014 121.308 121.223 0.119 0.000 2.083 176 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 176 L C 2.328 179.214 176.870 0.027 0.000 1.083 176 L CA 1.504 56.374 54.840 0.051 0.000 0.752 176 L CB -0.528 41.546 42.059 0.026 0.000 0.899 176 L HN 0.331 nan 8.230 nan 0.000 0.433 177 M N -1.168 118.450 119.600 0.030 0.000 2.108 177 M HA -0.253 4.225 4.480 -0.002 0.000 0.261 177 M C 2.168 178.465 176.300 -0.005 0.000 1.066 177 M CA 1.946 57.254 55.300 0.013 0.000 1.107 177 M CB -0.178 32.440 32.600 0.031 0.000 1.356 177 M HN 0.308 nan 8.290 nan 0.000 0.406 178 I N -0.267 120.296 120.570 -0.011 0.000 2.163 178 I HA -0.248 3.921 4.170 -0.002 0.000 0.243 178 I C 2.494 178.605 176.117 -0.009 0.000 1.085 178 I CA 1.529 62.814 61.300 -0.025 0.000 1.347 178 I CB -1.128 36.844 38.000 -0.047 0.000 1.044 178 I HN 0.481 nan 8.210 nan 0.000 0.408 179 G N 0.978 109.780 108.800 0.004 0.000 2.418 179 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.217 179 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.217 179 G C 1.698 176.592 174.900 -0.011 0.000 1.158 179 G CA 0.585 45.684 45.100 -0.001 0.000 0.771 179 G HN 0.314 nan 8.290 nan 0.000 0.545 180 I N 0.304 120.868 120.570 -0.011 0.000 2.179 180 I HA -0.118 4.051 4.170 -0.002 0.000 0.242 180 I C 2.706 178.816 176.117 -0.011 0.000 1.088 180 I CA 0.704 61.995 61.300 -0.013 0.000 1.357 180 I CB -0.191 37.802 38.000 -0.011 0.000 1.051 180 I HN 0.119 nan 8.210 nan 0.000 0.409 181 L N 0.407 121.623 121.223 -0.011 0.000 2.083 181 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 181 L C 2.854 179.728 176.870 0.006 0.000 1.083 181 L CA 1.248 56.084 54.840 -0.007 0.000 0.752 181 L CB -0.755 41.291 42.059 -0.022 0.000 0.899 181 L HN 0.245 nan 8.230 nan 0.000 0.433 182 A N 0.159 122.980 122.820 0.002 0.000 1.908 182 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 182 A C 2.526 180.118 177.584 0.014 0.000 1.181 182 A CA 1.838 53.880 52.037 0.009 0.000 0.627 182 A CB -0.675 18.327 19.000 0.004 0.000 0.818 182 A HN 0.410 nan 8.150 nan 0.000 0.445 183 A N -0.446 122.376 122.820 0.003 0.000 1.930 183 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 183 A C 2.152 179.736 177.584 -0.000 0.000 1.175 183 A CA 1.355 53.392 52.037 0.001 0.000 0.627 183 A CB -0.531 18.461 19.000 -0.012 0.000 0.815 183 A HN 0.472 nan 8.150 nan 0.000 0.443 184 L N -0.804 120.418 121.223 -0.003 0.000 2.046 184 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 184 L C 2.717 179.615 176.870 0.047 0.000 1.077 184 L CA 1.280 56.108 54.840 -0.020 0.000 0.747 184 L CB -0.508 41.551 42.059 -0.000 0.000 0.896 184 L HN 0.311 nan 8.230 nan 0.000 0.432 185 E N 0.296 120.560 120.200 0.107 0.000 2.058 185 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 185 E C 2.197 178.880 176.600 0.140 0.000 0.997 185 E CA 1.472 57.971 56.400 0.166 0.000 0.801 185 E CB -0.224 29.524 29.700 0.080 0.000 0.746 185 E HN 0.477 nan 8.360 nan 0.000 0.450 186 I N 0.354 120.966 120.570 0.070 0.000 2.439 186 I HA -0.209 3.960 4.170 -0.002 0.000 0.251 186 I C 2.610 178.752 176.117 0.042 0.000 1.139 186 I CA 0.614 61.947 61.300 0.054 0.000 1.438 186 I CB 0.008 38.030 38.000 0.037 0.000 1.085 186 I HN 0.002 nan 8.210 nan 0.000 0.427 187 R N -0.164 120.336 120.500 -0.000 0.000 2.152 187 R HA -0.207 4.132 4.340 -0.002 0.000 0.232 187 R C 2.222 178.477 176.300 -0.076 0.000 1.117 187 R CA 1.248 57.316 56.100 -0.053 0.000 0.981 187 R CB -0.263 29.970 30.300 -0.112 0.000 0.870 187 R HN 0.488 nan 8.270 nan 0.000 0.451 188 H N 0.029 119.104 119.070 0.009 0.000 2.421 188 H HA -0.094 4.460 4.556 -0.002 0.000 0.298 188 H C 1.663 176.995 175.328 0.007 0.000 1.087 188 H CA 1.510 57.561 56.048 0.004 0.000 1.330 188 H CB 0.276 30.038 29.762 -0.000 0.000 1.388 188 H HN 0.223 nan 8.280 nan 0.000 0.526 189 K N -0.310 120.162 120.400 0.120 0.000 2.044 189 K HA -0.045 4.273 4.320 -0.002 0.000 0.204 189 K C 2.387 179.014 176.600 0.046 0.000 1.045 189 K CA 1.478 57.808 56.287 0.071 0.000 0.951 189 K CB 0.089 32.624 32.500 0.058 0.000 0.738 189 K HN 0.269 nan 8.250 nan 0.000 0.443 190 T N -2.780 111.796 114.554 0.037 0.000 3.054 190 T HA 0.122 4.471 4.350 -0.002 0.000 0.259 190 T C 1.593 176.304 174.700 0.019 0.000 1.092 190 T CA 0.638 62.756 62.100 0.029 0.000 1.121 190 T CB 0.115 69.003 68.868 0.033 0.000 0.912 190 T HN 0.343 nan 8.240 nan 0.000 0.489 191 G N 1.792 110.597 108.800 0.009 0.000 2.168 191 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.263 191 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.263 191 G C 0.092 174.991 174.900 -0.002 0.000 0.977 191 G CA 0.110 45.208 45.100 -0.004 0.000 0.659 191 G HN 0.667 nan 8.290 nan 0.000 0.533 192 R N 0.104 120.612 120.500 0.014 0.000 2.670 192 R HA 0.641 4.979 4.340 -0.002 0.000 0.289 192 R C 0.679 177.017 176.300 0.064 0.000 0.965 192 R CA -0.130 55.992 56.100 0.036 0.000 0.899 192 R CB 1.282 31.611 30.300 0.049 0.000 1.173 192 R HN 0.358 nan 8.270 nan 0.000 0.456 193 G N 0.808 109.671 108.800 0.105 0.000 2.572 193 G HA2 0.331 4.290 3.960 -0.002 0.000 0.261 193 G HA3 0.331 4.290 3.960 -0.002 0.000 0.261 193 G C -0.509 174.564 174.900 0.287 0.000 1.197 193 G CA -0.198 45.004 45.100 0.170 0.000 0.870 193 G HN 0.387 nan 8.290 nan 0.000 0.548 194 Q N -0.909 119.010 119.800 0.198 0.000 2.552 194 Q HA 0.373 4.711 4.340 -0.002 0.000 0.289 194 Q C -0.738 175.067 176.000 -0.324 0.000 1.097 194 Q CA -0.896 54.962 55.803 0.092 0.000 0.812 194 Q CB 2.556 31.306 28.738 0.019 0.000 1.460 194 Q HN 0.422 nan 8.270 nan 0.000 0.452 195 K N 1.204 121.190 120.400 -0.688 0.000 2.211 195 K HA 0.494 4.813 4.320 -0.002 0.000 0.275 195 K C -1.528 174.837 176.600 -0.391 0.000 1.024 195 K CA -0.285 55.478 56.287 -0.873 0.000 0.887 195 K CB 1.441 33.158 32.500 -1.305 0.000 1.084 195 K HN 0.351 nan 8.250 nan 0.000 0.463 196 V N 2.633 122.386 119.914 -0.269 0.000 2.709 196 V HA 0.825 4.944 4.120 -0.002 0.000 0.308 196 V C -1.611 174.413 176.094 -0.117 0.000 1.062 196 V CA -0.390 61.821 62.300 -0.148 0.000 0.901 196 V CB 1.755 33.524 31.823 -0.091 0.000 1.003 196 V HN 0.909 nan 8.190 nan 0.000 0.425 197 A N 5.211 127.981 122.820 -0.083 0.000 2.486 197 A HA 0.886 5.205 4.320 -0.002 0.000 0.300 197 A C -1.606 175.954 177.584 -0.040 0.000 1.048 197 A CA -0.537 51.463 52.037 -0.062 0.000 0.696 197 A CB 2.235 21.196 19.000 -0.064 0.000 1.278 197 A HN 1.094 nan 8.150 nan 0.000 0.405 198 V N 1.439 121.330 119.914 -0.038 0.000 2.487 198 V HA 0.686 4.804 4.120 -0.002 0.000 0.298 198 V C 0.467 176.518 176.094 -0.072 0.000 1.028 198 V CA -0.305 61.970 62.300 -0.042 0.000 0.860 198 V CB 1.548 33.361 31.823 -0.016 0.000 0.991 198 V HN 1.355 nan 8.190 nan 0.000 0.427 199 A N 4.904 127.670 122.820 -0.090 0.000 2.309 199 A HA 0.619 4.938 4.320 -0.002 0.000 0.298 199 A C 1.005 178.478 177.584 -0.185 0.000 1.165 199 A CA -0.457 51.502 52.037 -0.130 0.000 0.821 199 A CB 0.659 19.591 19.000 -0.112 0.000 1.102 199 A HN 0.909 nan 8.150 nan 0.000 0.500 200 M N 0.775 120.242 119.600 -0.221 0.000 2.149 200 M HA -0.221 4.258 4.480 -0.002 0.000 0.261 200 M C 2.240 178.380 176.300 -0.267 0.000 1.064 200 M CA 1.995 57.156 55.300 -0.232 0.000 1.102 200 M CB -0.302 32.156 32.600 -0.237 0.000 1.369 200 M HN 0.980 nan 8.290 nan 0.000 0.408 201 Q N 0.770 120.355 119.800 -0.358 0.000 2.077 201 Q HA -0.241 4.098 4.340 -0.002 0.000 0.206 201 Q C 1.233 177.114 176.000 -0.199 0.000 0.989 201 Q CA 1.985 57.592 55.803 -0.328 0.000 0.853 201 Q CB 0.018 28.485 28.738 -0.451 0.000 0.907 201 Q HN 0.472 nan 8.270 nan 0.000 0.418 202 D N -0.186 120.107 120.400 -0.178 0.000 2.149 202 D HA -0.080 4.559 4.640 -0.002 0.000 0.201 202 D C 1.663 177.830 176.300 -0.222 0.000 0.972 202 D CA 1.218 55.136 54.000 -0.137 0.000 0.835 202 D CB -0.282 40.460 40.800 -0.096 0.000 0.966 202 D HN 0.387 nan 8.370 nan 0.000 0.476 203 A N 0.568 123.189 122.820 -0.333 0.000 1.902 203 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 203 A C 2.466 179.845 177.584 -0.342 0.000 1.181 203 A CA 1.184 52.858 52.037 -0.605 0.000 0.623 203 A CB -0.730 17.944 19.000 -0.543 0.000 0.818 203 A HN 0.140 nan 8.150 nan 0.000 0.443 204 V N -0.389 119.402 119.914 -0.205 0.000 2.261 204 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 204 V C 2.468 178.513 176.094 -0.081 0.000 1.047 204 V CA 1.903 64.132 62.300 -0.117 0.000 1.015 204 V CB -0.788 30.969 31.823 -0.109 0.000 0.642 204 V HN 0.554 nan 8.190 nan 0.000 0.446 205 L N 0.997 122.170 121.223 -0.084 0.000 2.079 205 L HA -0.184 4.154 4.340 -0.002 0.000 0.210 205 L C 2.177 179.033 176.870 -0.023 0.000 1.081 205 L CA 2.145 56.961 54.840 -0.040 0.000 0.752 205 L CB -1.132 40.911 42.059 -0.028 0.000 0.896 205 L HN 0.421 nan 8.230 nan 0.000 0.433 206 N N -0.539 118.137 118.700 -0.040 0.000 2.104 206 N HA -0.200 4.538 4.740 -0.002 0.000 0.190 206 N C 1.722 177.258 175.510 0.044 0.000 1.024 206 N CA 1.671 54.732 53.050 0.018 0.000 0.853 206 N CB -0.246 38.280 38.487 0.066 0.000 1.008 206 N HN 0.456 nan 8.380 nan 0.000 0.424 207 L N -0.079 121.163 121.223 0.032 0.000 2.395 207 L HA 0.026 4.364 4.340 -0.002 0.000 0.218 207 L C 1.387 178.268 176.870 0.017 0.000 1.130 207 L CA 0.488 55.350 54.840 0.037 0.000 0.826 207 L CB -0.161 41.922 42.059 0.039 0.000 0.941 207 L HN 0.163 nan 8.230 nan 0.000 0.451 208 V N -3.658 116.262 119.914 0.010 0.000 3.249 208 V HA 0.112 4.230 4.120 -0.002 0.000 0.338 208 V C 2.037 178.145 176.094 0.023 0.000 1.363 208 V CA -0.069 62.239 62.300 0.015 0.000 1.205 208 V CB -0.295 31.535 31.823 0.011 0.000 1.164 208 V HN 0.328 nan 8.190 nan 0.000 0.458 209 R N 1.438 121.952 120.500 0.023 0.000 2.134 209 R HA -0.198 4.140 4.340 -0.002 0.000 0.248 209 R C 2.302 178.619 176.300 0.028 0.000 1.143 209 R CA 2.712 58.827 56.100 0.024 0.000 0.957 209 R CB -0.292 30.023 30.300 0.025 0.000 0.867 209 R HN 0.731 nan 8.270 nan 0.000 0.441 210 I N -0.241 120.347 120.570 0.030 0.000 2.335 210 I HA -0.227 3.942 4.170 -0.002 0.000 0.251 210 I C 1.016 177.170 176.117 0.061 0.000 1.129 210 I CA 1.704 63.028 61.300 0.041 0.000 1.402 210 I CB -0.899 37.124 38.000 0.039 0.000 1.069 210 I HN 0.091 nan 8.210 nan 0.000 0.424 211 K N 0.952 121.390 120.400 0.064 0.000 2.228 211 K HA 0.042 4.361 4.320 -0.002 0.000 0.202 211 K C 2.121 178.756 176.600 0.059 0.000 1.051 211 K CA 0.677 57.015 56.287 0.084 0.000 0.960 211 K CB -0.509 32.041 32.500 0.084 0.000 0.743 211 K HN 0.348 nan 8.250 nan 0.000 0.458 212 L N 1.628 122.875 121.223 0.041 0.000 2.179 212 L HA 0.009 4.347 4.340 -0.002 0.000 0.208 212 L C 2.480 179.363 176.870 0.022 0.000 1.096 212 L CA 1.321 56.179 54.840 0.029 0.000 0.779 212 L CB -0.356 41.717 42.059 0.024 0.000 0.922 212 L HN 0.038 nan 8.230 nan 0.000 0.443 213 R N -0.302 120.213 120.500 0.024 0.000 2.094 213 R HA -0.208 4.131 4.340 -0.002 0.000 0.239 213 R C 1.740 178.046 176.300 0.010 0.000 1.137 213 R CA 2.227 58.337 56.100 0.016 0.000 0.943 213 R CB -0.454 29.858 30.300 0.021 0.000 0.850 213 R HN 0.381 nan 8.270 nan 0.000 0.433 214 D N 0.076 120.492 120.400 0.027 0.000 2.144 214 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 214 D C 1.922 178.205 176.300 -0.029 0.000 0.984 214 D CA 1.089 55.090 54.000 0.001 0.000 0.834 214 D CB -0.300 40.533 40.800 0.055 0.000 0.955 214 D HN 0.258 nan 8.370 nan 0.000 0.465 215 Q N 0.896 120.697 119.800 0.001 0.000 2.084 215 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 215 Q C 1.956 177.949 176.000 -0.011 0.000 0.978 215 Q CA 1.537 57.340 55.803 0.000 0.000 0.844 215 Q CB -0.162 28.586 28.738 0.018 0.000 0.898 215 Q HN 0.352 nan 8.270 nan 0.000 0.426 216 Q N -0.592 119.202 119.800 -0.011 0.000 2.079 216 Q HA -0.107 4.231 4.340 -0.002 0.000 0.200 216 Q C 2.225 178.206 176.000 -0.031 0.000 0.974 216 Q CA 1.353 57.147 55.803 -0.015 0.000 0.840 216 Q CB -0.096 28.636 28.738 -0.009 0.000 0.898 216 Q HN 0.330 nan 8.270 nan 0.000 0.430 217 R N 0.276 120.750 120.500 -0.044 0.000 2.091 217 R HA -0.166 4.173 4.340 -0.002 0.000 0.238 217 R C 2.297 178.540 176.300 -0.095 0.000 1.136 217 R CA 1.161 57.220 56.100 -0.069 0.000 0.959 217 R CB -0.419 29.832 30.300 -0.081 0.000 0.856 217 R HN 0.164 nan 8.270 nan 0.000 0.437 218 L N 1.501 122.662 121.223 -0.103 0.000 2.056 218 L HA -0.134 4.204 4.340 -0.002 0.000 0.207 218 L C 1.705 178.544 176.870 -0.051 0.000 1.078 218 L CA 1.823 56.601 54.840 -0.104 0.000 0.749 218 L CB -0.264 41.756 42.059 -0.065 0.000 0.901 218 L HN 0.119 nan 8.230 nan 0.000 0.433 219 E N -0.798 119.383 120.200 -0.032 0.000 2.106 219 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 219 E C 2.240 178.825 176.600 -0.024 0.000 0.984 219 E CA 1.031 57.420 56.400 -0.017 0.000 0.806 219 E CB -0.042 29.653 29.700 -0.009 0.000 0.750 219 E HN 0.492 nan 8.360 nan 0.000 0.458 220 R N -0.217 120.263 120.500 -0.033 0.000 2.153 220 R HA -0.025 4.313 4.340 -0.002 0.000 0.218 220 R C 2.189 178.465 176.300 -0.040 0.000 1.072 220 R CA 1.657 57.737 56.100 -0.032 0.000 0.990 220 R CB 0.140 30.421 30.300 -0.032 0.000 0.889 220 R HN 0.205 nan 8.270 nan 0.000 0.452 221 T N -5.234 109.285 114.554 -0.058 0.000 2.958 221 T HA 0.220 4.569 4.350 -0.002 0.000 0.256 221 T C 1.336 175.989 174.700 -0.078 0.000 0.983 221 T CA 0.440 62.499 62.100 -0.070 0.000 0.924 221 T CB 1.170 69.984 68.868 -0.090 0.000 1.136 221 T HN 0.275 nan 8.240 nan 0.000 0.506 222 G N 1.457 110.212 108.800 -0.075 0.000 2.162 222 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.260 222 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.260 222 G C -0.081 174.751 174.900 -0.113 0.000 0.976 222 G CA 0.507 45.576 45.100 -0.053 0.000 0.655 222 G HN 0.921 nan 8.290 nan 0.000 0.533 223 I N -0.815 119.582 120.570 -0.288 0.000 2.908 223 I HA 0.575 4.744 4.170 -0.002 0.000 0.300 223 I C -1.268 174.375 176.117 -0.789 0.000 1.385 223 I CA -1.320 59.602 61.300 -0.631 0.000 1.004 223 I CB 1.645 39.434 38.000 -0.352 0.000 1.309 223 I HN -0.036 nan 8.210 nan 0.000 0.449 224 L N 7.022 127.426 121.223 -1.366 0.000 2.366 224 L HA 0.508 4.847 4.340 -0.002 0.000 0.266 224 L C 0.909 177.552 176.870 -0.379 0.000 1.010 224 L CA -0.356 54.030 54.840 -0.757 0.000 0.879 224 L CB 1.593 43.110 42.059 -0.903 0.000 1.228 224 L HN 0.786 nan 8.230 nan 0.000 0.439 225 A N 2.064 124.802 122.820 -0.137 0.000 2.067 225 A HA -0.121 4.197 4.320 -0.002 0.000 0.219 225 A C 1.986 179.637 177.584 0.112 0.000 1.158 225 A CA 1.346 53.367 52.037 -0.028 0.000 0.661 225 A CB -0.132 18.872 19.000 0.008 0.000 0.801 225 A HN 0.803 nan 8.150 nan 0.000 0.452 226 E N -1.152 119.237 120.200 0.316 0.000 2.481 226 E HA -0.050 4.299 4.350 -0.002 0.000 0.195 226 E C -0.518 176.288 176.600 0.343 0.000 1.047 226 E CA -0.129 56.516 56.400 0.408 0.000 0.867 226 E CB -0.376 29.592 29.700 0.447 0.000 0.858 226 E HN 0.517 nan 8.360 nan 0.000 0.513 227 Y N 1.440 121.840 120.300 0.167 0.000 2.326 227 Y HA 0.189 4.738 4.550 -0.002 0.000 0.333 227 Y C -1.268 174.725 175.900 0.154 0.000 1.240 227 Y CA -2.215 56.026 58.100 0.234 0.000 1.365 227 Y CB 0.668 39.378 38.460 0.416 0.000 1.289 227 Y HN -0.121 nan 8.280 nan 0.000 0.548 228 P HA -0.186 nan 4.420 nan 0.000 0.217 228 P C 0.762 178.039 177.300 -0.039 0.000 1.148 228 P CA 1.581 64.678 63.100 -0.005 0.000 0.828 228 P CB 0.310 31.983 31.700 -0.045 0.000 0.783 229 Q N -0.873 118.922 119.800 -0.008 0.000 2.364 229 Q HA 0.035 4.374 4.340 -0.002 0.000 0.207 229 Q C 2.033 178.070 176.000 0.062 0.000 0.970 229 Q CA 1.336 57.044 55.803 -0.158 0.000 0.888 229 Q CB -0.892 27.543 28.738 -0.504 0.000 0.951 229 Q HN 0.203 nan 8.270 nan 0.000 0.469 230 A N 0.181 123.168 122.820 0.279 0.000 2.169 230 A HA -0.051 4.268 4.320 -0.002 0.000 0.212 230 A C 0.885 178.465 177.584 -0.008 0.000 1.153 230 A CA -0.070 52.081 52.037 0.189 0.000 0.756 230 A CB -0.101 18.979 19.000 0.135 0.000 0.813 230 A HN 0.313 nan 8.150 nan 0.000 0.471 231 Q N 1.296 121.056 119.800 -0.067 0.000 2.323 231 Q HA 0.272 4.610 4.340 -0.002 0.000 0.257 231 Q C -2.641 173.299 176.000 -0.100 0.000 1.022 231 Q CA -2.235 53.484 55.803 -0.139 0.000 0.919 231 Q CB 0.630 29.221 28.738 -0.244 0.000 1.220 231 Q HN 0.131 nan 8.270 nan 0.000 0.427 232 P HA -0.032 nan 4.420 nan 0.000 0.268 232 P C -0.947 176.298 177.300 -0.093 0.000 1.204 232 P CA 0.246 63.292 63.100 -0.090 0.000 0.768 232 P CB 0.487 32.142 31.700 -0.075 0.000 0.842 233 N N 0.078 118.692 118.700 -0.143 0.000 2.741 233 N HA -0.247 4.492 4.740 -0.002 0.000 0.250 233 N C 0.116 175.433 175.510 -0.321 0.000 1.115 233 N CA 0.788 53.733 53.050 -0.175 0.000 0.724 233 N CB -1.760 36.735 38.487 0.014 0.000 1.090 233 N HN 0.451 nan 8.380 nan 0.000 0.558 234 F N 0.432 120.041 119.950 -0.568 0.000 2.387 234 F HA 0.442 4.967 4.527 -0.002 0.000 0.278 234 F C 1.162 176.481 175.800 -0.802 0.000 1.010 234 F CA 0.941 58.629 58.000 -0.520 0.000 1.236 234 F CB -0.444 38.349 39.000 -0.343 0.000 1.137 234 F HN 0.065 nan 8.300 nan 0.000 0.604 235 A N 0.972 123.161 122.820 -1.053 0.000 2.401 235 A HA 0.443 4.762 4.320 -0.002 0.000 0.259 235 A C -1.257 175.775 177.584 -0.920 0.000 1.103 235 A CA -0.010 51.328 52.037 -1.164 0.000 0.789 235 A CB -0.719 17.451 19.000 -1.384 0.000 1.035 235 A HN 0.366 nan 8.150 nan 0.000 0.491 236 F N 0.623 120.508 119.950 -0.108 0.000 2.579 236 F HA 0.435 4.960 4.527 -0.002 0.000 0.324 236 F C 0.553 176.423 175.800 0.116 0.000 1.058 236 F CA -0.575 57.423 58.000 -0.003 0.000 0.944 236 F CB 1.996 40.993 39.000 -0.006 0.000 1.245 236 F HN 0.773 nan 8.300 nan 0.000 0.477 237 D N 0.200 120.766 120.400 0.276 0.000 2.481 237 D HA 0.229 4.867 4.640 -0.002 0.000 0.283 237 D C 1.224 177.615 176.300 0.152 0.000 1.192 237 D CA -0.383 53.730 54.000 0.189 0.000 1.100 237 D CB 0.168 41.038 40.800 0.117 0.000 1.166 237 D HN 0.465 nan 8.370 nan 0.000 0.584 238 R N -0.622 119.939 120.500 0.102 0.000 2.090 238 R HA -0.079 4.260 4.340 -0.002 0.000 0.228 238 R C 1.160 177.491 176.300 0.051 0.000 1.110 238 R CA 1.954 58.096 56.100 0.070 0.000 0.973 238 R CB -0.283 30.049 30.300 0.053 0.000 0.869 238 R HN 0.638 nan 8.270 nan 0.000 0.440 239 D N -2.471 117.960 120.400 0.051 0.000 2.346 239 D HA 0.129 4.768 4.640 -0.002 0.000 0.206 239 D C 0.836 177.148 176.300 0.021 0.000 1.001 239 D CA 0.678 54.697 54.000 0.031 0.000 0.871 239 D CB 0.641 41.457 40.800 0.027 0.000 0.943 239 D HN 0.306 nan 8.370 nan 0.000 0.518 240 G N -0.307 108.525 108.800 0.054 0.000 2.186 240 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.130 240 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.130 240 G C -0.661 174.291 174.900 0.087 0.000 1.031 240 G CA -0.624 44.486 45.100 0.016 0.000 0.697 240 G HN 0.248 nan 8.290 nan 0.000 0.494 241 N N 0.743 119.573 118.700 0.217 0.000 2.466 241 N HA 0.650 5.389 4.740 -0.002 0.000 0.294 241 N C -2.609 173.121 175.510 0.367 0.000 1.129 241 N CA -1.724 51.489 53.050 0.271 0.000 0.931 241 N CB 1.370 39.932 38.487 0.125 0.000 1.193 241 N HN -0.025 nan 8.380 nan 0.000 0.500 242 P HA 0.023 nan 4.420 nan 0.000 0.262 242 P C -0.419 176.786 177.300 -0.160 0.000 1.182 242 P CA 0.340 63.367 63.100 -0.123 0.000 0.761 242 P CB 0.478 32.150 31.700 -0.046 0.000 0.795 243 L N 2.787 123.823 121.223 -0.311 0.000 2.375 243 L HA 0.534 4.873 4.340 -0.002 0.000 0.271 243 L C 0.797 177.530 176.870 -0.228 0.000 1.107 243 L CA 0.182 54.869 54.840 -0.254 0.000 0.806 243 L CB 1.035 42.887 42.059 -0.345 0.000 1.146 243 L HN 0.528 nan 8.230 nan 0.000 0.447 244 S N 0.388 115.972 115.700 -0.194 0.000 2.588 244 S HA 0.398 4.866 4.470 -0.002 0.000 0.269 244 S C -0.083 174.416 174.600 -0.168 0.000 1.157 244 S CA -0.732 57.392 58.200 -0.126 0.000 0.824 244 S CB 0.756 63.929 63.200 -0.045 0.000 1.126 244 S HN 0.372 nan 8.310 nan 0.000 0.464 245 F N 1.434 121.347 119.950 -0.062 0.000 2.802 245 F HA 0.113 4.639 4.527 -0.002 0.000 0.300 245 F C 1.603 177.377 175.800 -0.044 0.000 1.168 245 F CA 0.304 58.270 58.000 -0.056 0.000 1.433 245 F CB -0.293 38.665 39.000 -0.071 0.000 1.115 245 F HN 0.573 nan 8.300 nan 0.000 0.582 246 D N 0.709 121.159 120.400 0.082 0.000 2.133 246 D HA -0.231 4.407 4.640 -0.002 0.000 0.192 246 D C 1.462 177.779 176.300 0.028 0.000 1.001 246 D CA 1.741 55.766 54.000 0.042 0.000 0.844 246 D CB -0.457 40.351 40.800 0.014 0.000 0.944 246 D HN 0.394 nan 8.370 nan 0.000 0.447 247 N N -0.465 118.237 118.700 0.003 0.000 2.204 247 N HA 0.111 4.849 4.740 -0.002 0.000 0.219 247 N C -0.229 175.274 175.510 -0.011 0.000 1.151 247 N CA -0.127 52.921 53.050 -0.003 0.000 0.867 247 N CB 0.065 38.546 38.487 -0.011 0.000 1.043 247 N HN 0.130 nan 8.380 nan 0.000 0.516 248 I N 1.091 121.655 120.570 -0.011 0.000 2.312 248 I HA 0.212 4.381 4.170 -0.002 0.000 0.290 248 I C 0.579 176.734 176.117 0.064 0.000 1.008 248 I CA -0.443 60.846 61.300 -0.017 0.000 1.226 248 I CB 1.638 39.537 38.000 -0.168 0.000 1.371 248 I HN 0.146 nan 8.210 nan 0.000 0.468 249 T N -0.222 114.359 114.554 0.045 0.000 3.010 249 T HA 0.146 4.495 4.350 -0.002 0.000 0.257 249 T C 0.536 175.264 174.700 0.046 0.000 1.020 249 T CA -0.259 61.870 62.100 0.048 0.000 0.938 249 T CB 0.410 69.297 68.868 0.031 0.000 1.049 249 T HN 0.398 nan 8.240 nan 0.000 0.522 250 S N 0.789 116.518 115.700 0.049 0.000 2.536 250 S HA 0.587 5.055 4.470 -0.002 0.000 0.287 250 S C -0.362 174.277 174.600 0.065 0.000 1.101 250 S CA -0.596 57.634 58.200 0.050 0.000 0.950 250 S CB 1.625 64.852 63.200 0.044 0.000 1.056 250 S HN 0.240 nan 8.310 nan 0.000 0.481 251 V N 6.827 126.782 119.914 0.069 0.000 2.583 251 V HA 0.121 4.239 4.120 -0.002 0.000 0.302 251 V C -1.540 174.637 176.094 0.138 0.000 1.033 251 V CA -0.295 62.060 62.300 0.092 0.000 1.194 251 V CB -0.552 31.334 31.823 0.106 0.000 0.879 251 V HN 0.713 nan 8.190 nan 0.000 0.482 252 P HA 0.370 nan 4.420 nan 0.000 0.281 252 P C -0.572 176.909 177.300 0.301 0.000 1.281 252 P CA -1.008 62.209 63.100 0.194 0.000 0.811 252 P CB 0.987 32.754 31.700 0.111 0.000 1.154 253 R N -0.519 120.125 120.500 0.240 0.000 2.442 253 R HA 0.370 4.709 4.340 -0.002 0.000 0.291 253 R C 1.267 177.751 176.300 0.306 0.000 1.069 253 R CA 0.185 56.404 56.100 0.197 0.000 1.022 253 R CB 0.036 30.405 30.300 0.115 0.000 0.976 253 R HN 0.652 nan 8.270 nan 0.000 0.443 254 G N 1.701 110.594 108.800 0.154 0.000 3.575 254 G HA2 0.296 4.255 3.960 -0.002 0.000 0.273 254 G HA3 0.296 4.255 3.960 -0.002 0.000 0.273 254 G C 0.839 175.819 174.900 0.133 0.000 1.053 254 G CA 0.242 45.457 45.100 0.192 0.000 0.803 254 G HN 0.928 nan 8.290 nan 0.000 0.528 255 G N 1.490 110.044 108.800 -0.410 0.000 2.622 255 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.307 255 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.307 255 G C 0.715 175.050 174.900 -0.942 0.000 1.226 255 G CA 0.389 44.590 45.100 -1.499 0.000 0.997 255 G HN 0.367 nan 8.290 nan 0.000 0.551 256 N N 2.480 120.472 118.700 -1.181 0.000 2.320 256 N HA 0.497 5.236 4.740 -0.002 0.000 0.237 256 N C 0.882 176.161 175.510 -0.384 0.000 1.129 256 N CA 0.754 53.260 53.050 -0.905 0.000 0.854 256 N CB 0.248 38.071 38.487 -1.107 0.000 1.083 256 N HN 0.902 nan 8.380 nan 0.000 0.504 257 A N -0.450 122.346 122.820 -0.039 0.000 2.366 257 A HA 0.440 4.759 4.320 -0.002 0.000 0.250 257 A C 1.640 179.308 177.584 0.140 0.000 1.099 257 A CA 0.281 52.459 52.037 0.235 0.000 0.794 257 A CB -0.039 19.045 19.000 0.140 0.000 1.056 257 A HN 0.279 nan 8.150 nan 0.000 0.499 258 G N -0.547 108.373 108.800 0.199 0.000 2.448 258 G HA2 0.329 4.287 3.960 -0.002 0.000 0.219 258 G HA3 0.329 4.287 3.960 -0.002 0.000 0.219 258 G C 1.354 176.272 174.900 0.031 0.000 1.127 258 G CA 1.180 46.383 45.100 0.172 0.000 0.766 258 G HN 2.255 nan 8.290 nan 0.000 0.552 259 G N -0.218 108.572 108.800 -0.016 0.000 2.565 259 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.295 259 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.295 259 G C 1.438 176.347 174.900 0.014 0.000 1.165 259 G CA 0.813 45.899 45.100 -0.024 0.000 0.977 259 G HN 1.221 nan 8.290 nan 0.000 0.546 260 G N 1.272 110.072 108.800 0.000 0.000 2.534 260 G HA2 0.455 4.414 3.960 -0.002 0.000 0.217 260 G HA3 0.455 4.414 3.960 -0.002 0.000 0.217 260 G C 1.054 175.954 174.900 -0.000 0.000 1.128 260 G CA 1.414 46.516 45.100 0.003 0.000 0.784 260 G HN 1.554 nan 8.290 nan 0.000 0.542 261 G N -0.954 107.848 108.800 0.003 0.000 2.547 261 G HA2 0.467 4.426 3.960 -0.002 0.000 0.291 261 G HA3 0.467 4.426 3.960 -0.002 0.000 0.291 261 G C 0.030 174.959 174.900 0.047 0.000 1.211 261 G CA -0.567 44.546 45.100 0.022 0.000 0.950 261 G HN 0.314 nan 8.290 nan 0.000 0.504 262 Q N -0.248 119.587 119.800 0.059 0.000 2.500 262 Q HA 0.140 4.479 4.340 -0.002 0.000 0.215 262 Q C -2.091 174.012 176.000 0.171 0.000 1.062 262 Q CA -1.128 54.715 55.803 0.068 0.000 0.996 262 Q CB 0.249 29.017 28.738 0.050 0.000 1.239 262 Q HN 0.221 nan 8.270 nan 0.000 0.578 263 P HA 0.018 nan 4.420 nan 0.000 0.264 263 P C -0.730 176.842 177.300 0.454 0.000 1.193 263 P CA 0.399 63.708 63.100 0.348 0.000 0.763 263 P CB 0.454 32.383 31.700 0.381 0.000 0.810 264 G N 1.478 110.554 108.800 0.460 0.000 0.000 264 G HA2 0.606 4.565 3.960 -0.002 0.000 0.000 264 G HA3 0.606 4.565 3.960 -0.002 0.000 0.000 264 G C -2.398 172.348 174.900 -0.256 0.000 0.000 264 G CA -0.463 44.769 45.100 0.220 0.000 0.000 264 G HN 0.506 nan 8.290 nan 0.000 0.000 265 W N -0.332 120.227 121.300 -1.235 0.000 3.066 265 W HA 0.543 5.202 4.660 -0.002 0.000 0.330 265 W C -1.647 174.382 176.519 -0.818 0.000 1.253 265 W CA -0.865 55.868 57.345 -1.020 0.000 1.187 265 W CB 2.231 30.839 29.460 -1.420 0.000 1.434 265 W HN 0.564 nan 8.180 nan 0.000 0.572 266 M N 3.788 123.021 119.600 -0.612 0.000 2.084 266 M HA 0.430 4.909 4.480 -0.002 0.000 0.351 266 M C -1.352 175.007 176.300 0.097 0.000 1.240 266 M CA 0.230 55.427 55.300 -0.172 0.000 1.083 266 M CB 0.211 32.694 32.600 -0.195 0.000 1.593 266 M HN 0.176 nan 8.290 nan 0.000 0.463 267 L N 5.209 126.568 121.223 0.227 0.000 2.341 267 L HA 0.506 4.845 4.340 -0.002 0.000 0.278 267 L C -0.038 176.939 176.870 0.179 0.000 1.005 267 L CA -1.062 53.931 54.840 0.255 0.000 0.818 267 L CB 1.679 43.916 42.059 0.297 0.000 1.259 267 L HN 0.625 nan 8.230 nan 0.000 0.418 268 K N 1.420 121.765 120.400 -0.092 0.000 2.436 268 K HA 0.256 4.575 4.320 -0.002 0.000 0.275 268 K C -0.585 175.920 176.600 -0.159 0.000 0.999 268 K CA -0.208 55.745 56.287 -0.557 0.000 0.980 268 K CB 0.695 32.639 32.500 -0.926 0.000 0.919 268 K HN 0.529 nan 8.250 nan 0.000 0.484 269 C N 1.293 120.500 119.300 -0.156 0.000 2.871 269 C HA 0.329 4.788 4.460 -0.002 0.000 0.351 269 C C -0.009 175.065 174.990 0.140 0.000 1.338 269 C CA -1.047 57.997 59.018 0.044 0.000 1.686 269 C CB 1.323 29.046 27.740 -0.027 0.000 2.135 269 C HN 0.783 nan 8.230 nan 0.000 0.476 270 K N 0.361 120.836 120.400 0.126 0.000 2.511 270 K HA 0.322 4.641 4.320 -0.002 0.000 0.280 270 K C 1.051 177.688 176.600 0.063 0.000 1.008 270 K CA 1.522 57.876 56.287 0.111 0.000 1.050 270 K CB -0.236 32.308 32.500 0.073 0.000 0.889 270 K HN 1.188 nan 8.250 nan 0.000 0.484 271 G N 4.836 113.634 108.800 -0.004 0.000 2.175 271 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.244 271 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.244 271 G C 0.711 175.546 174.900 -0.108 0.000 0.982 271 G CA 0.383 45.435 45.100 -0.079 0.000 0.641 271 G HN 0.933 nan 8.290 nan 0.000 0.527 272 W N 1.058 122.302 121.300 -0.093 0.000 2.313 272 W HA -0.101 4.557 4.660 -0.003 0.000 0.293 272 W C 1.234 177.752 176.519 -0.001 0.000 1.216 272 W CA 1.554 58.828 57.345 -0.119 0.000 1.223 272 W CB -0.779 28.471 29.460 -0.349 0.000 1.138 272 W HN 0.409 nan 8.180 nan 0.000 0.535 273 E N 0.827 120.476 120.200 -0.918 0.000 2.118 273 E HA -0.170 4.178 4.350 -0.002 0.000 0.195 273 E C 2.231 178.670 176.600 -0.267 0.000 0.992 273 E CA 3.153 59.079 56.400 -0.791 0.000 0.804 273 E CB -0.505 28.658 29.700 -0.896 0.000 0.741 273 E HN 0.441 nan 8.360 nan 0.000 0.458 274 T N -2.999 111.447 114.554 -0.180 0.000 3.040 274 T HA 0.099 4.447 4.350 -0.002 0.000 0.266 274 T C 0.035 174.733 174.700 -0.003 0.000 1.005 274 T CA -0.300 61.756 62.100 -0.075 0.000 0.906 274 T CB 0.395 69.214 68.868 -0.082 0.000 1.082 274 T HN -0.108 nan 8.240 nan 0.000 0.531 275 D N 1.007 121.427 120.400 0.034 0.000 2.469 275 D HA 0.613 5.252 4.640 -0.002 0.000 0.251 275 D C 1.028 177.436 176.300 0.181 0.000 1.173 275 D CA -0.528 53.525 54.000 0.087 0.000 0.882 275 D CB 1.544 42.388 40.800 0.073 0.000 1.129 275 D HN 0.094 nan 8.370 nan 0.000 0.549 276 A N 3.404 126.328 122.820 0.173 0.000 2.125 276 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 276 A C 0.995 178.746 177.584 0.279 0.000 1.156 276 A CA 1.027 53.200 52.037 0.227 0.000 0.671 276 A CB 0.099 19.171 19.000 0.121 0.000 0.794 276 A HN 0.492 nan 8.150 nan 0.000 0.459 277 D N -1.052 119.492 120.400 0.240 0.000 2.462 277 D HA 0.126 4.765 4.640 -0.002 0.000 0.221 277 D C 0.101 176.567 176.300 0.277 0.000 1.173 277 D CA 0.169 54.307 54.000 0.230 0.000 0.831 277 D CB 0.277 41.145 40.800 0.114 0.000 1.001 277 D HN 0.175 nan 8.370 nan 0.000 0.499 278 S N 0.763 116.644 115.700 0.301 0.000 4.087 278 S HA 0.216 4.685 4.470 -0.002 0.000 0.213 278 S C -0.970 173.599 174.600 -0.051 0.000 1.415 278 S CA -0.253 58.006 58.200 0.099 0.000 0.893 278 S CB -0.631 62.600 63.200 0.051 0.000 1.529 278 S HN 0.018 nan 8.310 nan 0.000 0.457 279 Y N 0.297 120.604 120.300 0.012 0.000 2.588 279 Y HA 0.552 5.101 4.550 -0.002 0.000 0.343 279 Y C -0.122 175.764 175.900 -0.023 0.000 1.065 279 Y CA -1.197 56.914 58.100 0.019 0.000 1.038 279 Y CB 1.692 40.168 38.460 0.027 0.000 1.297 279 Y HN 0.224 nan 8.280 nan 0.000 0.467 280 V N -1.304 118.708 119.914 0.162 0.000 2.960 280 V HA 0.591 4.710 4.120 -0.002 0.000 0.315 280 V C -1.714 174.506 176.094 0.209 0.000 1.087 280 V CA -1.205 61.164 62.300 0.116 0.000 0.982 280 V CB 2.117 33.940 31.823 -0.000 0.000 1.039 280 V HN 0.726 nan 8.190 nan 0.000 0.437 281 Y N 2.776 123.132 120.300 0.093 0.000 2.326 281 Y HA 0.666 5.215 4.550 -0.002 0.000 0.337 281 Y C -0.911 175.102 175.900 0.189 0.000 1.023 281 Y CA -0.734 57.427 58.100 0.103 0.000 1.143 281 Y CB 1.531 40.002 38.460 0.018 0.000 1.183 281 Y HN 0.757 nan 8.280 nan 0.000 0.485 282 F N 5.032 124.800 119.950 -0.304 0.000 2.460 282 F HA 0.443 4.968 4.527 -0.002 0.000 0.341 282 F C -0.512 175.290 175.800 0.004 0.000 1.130 282 F CA -0.464 57.527 58.000 -0.014 0.000 0.962 282 F CB 1.126 40.228 39.000 0.170 0.000 1.171 282 F HN 0.351 nan 8.300 nan 0.000 0.436 283 T N 7.201 121.687 114.554 -0.113 0.000 2.829 283 T HA 0.464 4.813 4.350 -0.002 0.000 0.282 283 T C 0.228 174.984 174.700 0.094 0.000 0.990 283 T CA -0.373 61.793 62.100 0.109 0.000 1.028 283 T CB 0.994 69.936 68.868 0.124 0.000 0.951 283 T HN 0.394 nan 8.240 nan 0.000 0.460 284 I N 3.249 124.012 120.570 0.322 0.000 2.257 284 I HA 0.325 4.494 4.170 -0.002 0.000 0.290 284 I C 0.917 177.162 176.117 0.215 0.000 1.137 284 I CA -0.592 60.888 61.300 0.301 0.000 1.255 284 I CB 0.008 38.181 38.000 0.288 0.000 1.485 284 I HN 0.647 nan 8.210 nan 0.000 0.534 285 A N 3.638 126.549 122.820 0.151 0.000 2.445 285 A HA 0.521 4.840 4.320 -0.002 0.000 0.242 285 A C 1.408 179.080 177.584 0.146 0.000 1.075 285 A CA 0.373 52.478 52.037 0.112 0.000 0.777 285 A CB 0.703 19.745 19.000 0.069 0.000 1.013 285 A HN 0.776 nan 8.150 nan 0.000 0.493 286 A N 2.089 124.966 122.820 0.094 0.000 1.855 286 A HA -0.160 4.159 4.320 -0.002 0.000 0.215 286 A C 1.847 179.518 177.584 0.145 0.000 1.191 286 A CA 1.715 53.808 52.037 0.092 0.000 0.613 286 A CB -0.695 18.322 19.000 0.028 0.000 0.829 286 A HN 1.008 nan 8.150 nan 0.000 0.442 287 N N -0.179 118.587 118.700 0.111 0.000 2.459 287 N HA -0.085 4.654 4.740 -0.002 0.000 0.181 287 N C 1.172 176.770 175.510 0.148 0.000 1.046 287 N CA 1.180 54.300 53.050 0.118 0.000 0.904 287 N CB -0.400 38.131 38.487 0.073 0.000 0.964 287 N HN 0.455 nan 8.380 nan 0.000 0.444 288 M N -1.031 118.665 119.600 0.160 0.000 2.561 288 M HA 0.047 4.525 4.480 -0.002 0.000 0.238 288 M C 1.457 177.880 176.300 0.204 0.000 1.131 288 M CA -0.084 55.304 55.300 0.145 0.000 1.046 288 M CB -0.545 32.113 32.600 0.097 0.000 1.532 288 M HN 0.293 nan 8.290 nan 0.000 0.497 289 W N 3.325 124.667 121.300 0.069 0.000 2.338 289 W HA -0.126 4.533 4.660 -0.001 0.000 0.304 289 W C -1.184 175.397 176.519 0.104 0.000 1.212 289 W CA 1.711 59.110 57.345 0.091 0.000 1.264 289 W CB -1.182 28.331 29.460 0.089 0.000 1.142 289 W HN 0.168 nan 8.180 nan 0.000 0.512 290 P HA -0.217 nan 4.420 nan 0.000 0.215 290 P C 1.289 178.529 177.300 -0.100 0.000 1.153 290 P CA 2.317 65.373 63.100 -0.073 0.000 0.853 290 P CB -0.252 31.480 31.700 0.054 0.000 0.788 291 Q N -0.823 118.969 119.800 -0.014 0.000 2.124 291 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 291 Q C 2.126 178.059 176.000 -0.112 0.000 0.977 291 Q CA 1.256 57.084 55.803 0.042 0.000 0.850 291 Q CB -0.887 27.920 28.738 0.115 0.000 0.901 291 Q HN 0.286 nan 8.270 nan 0.000 0.429 292 I N -0.732 119.729 120.570 -0.182 0.000 2.252 292 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 292 I C 1.882 177.769 176.117 -0.383 0.000 1.102 292 I CA 0.579 61.735 61.300 -0.240 0.000 1.385 292 I CB -0.252 37.662 38.000 -0.144 0.000 1.064 292 I HN 0.275 nan 8.210 nan 0.000 0.414 293 C N 0.671 119.659 119.300 -0.521 0.000 2.425 293 C HA -0.156 4.303 4.460 -0.002 0.000 0.277 293 C C 2.404 177.242 174.990 -0.253 0.000 1.280 293 C CA 0.716 59.481 59.018 -0.423 0.000 1.744 293 C CB -1.035 26.445 27.740 -0.433 0.000 1.989 293 C HN 0.521 nan 8.230 nan 0.000 0.491 294 D N 0.246 120.536 120.400 -0.183 0.000 2.077 294 D HA -0.137 4.501 4.640 -0.002 0.000 0.196 294 D C 2.085 178.287 176.300 -0.164 0.000 0.986 294 D CA 0.999 54.965 54.000 -0.058 0.000 0.829 294 D CB -0.629 40.262 40.800 0.151 0.000 0.983 294 D HN 0.396 nan 8.370 nan 0.000 0.453 295 M N 0.283 119.541 119.600 -0.571 0.000 2.082 295 M HA -0.171 4.308 4.480 -0.002 0.000 0.258 295 M C 1.319 177.417 176.300 -0.337 0.000 1.069 295 M CA 1.451 56.222 55.300 -0.881 0.000 1.102 295 M CB 0.059 31.901 32.600 -1.263 0.000 1.336 295 M HN -0.045 nan 8.290 nan 0.000 0.404 296 I N 0.046 120.422 120.570 -0.323 0.000 3.428 296 I HA -0.041 4.128 4.170 -0.002 0.000 0.286 296 I C 0.215 176.263 176.117 -0.115 0.000 1.287 296 I CA 0.592 61.749 61.300 -0.239 0.000 1.396 296 I CB -1.588 36.255 38.000 -0.262 0.000 1.062 296 I HN 0.386 nan 8.210 nan 0.000 0.471 297 D N 2.583 122.919 120.400 -0.106 0.000 2.848 297 D HA -0.218 4.420 4.640 -0.002 0.000 0.245 297 D C 0.109 176.306 176.300 -0.172 0.000 1.122 297 D CA 0.622 54.573 54.000 -0.081 0.000 0.769 297 D CB -0.840 39.953 40.800 -0.011 0.000 1.025 297 D HN 0.328 nan 8.370 nan 0.000 0.423 298 K N 0.812 121.044 120.400 -0.281 0.000 3.157 298 K HA 0.171 4.490 4.320 -0.002 0.000 0.173 298 K C -1.997 174.372 176.600 -0.385 0.000 1.127 298 K CA -1.110 54.876 56.287 -0.502 0.000 0.849 298 K CB 1.562 33.439 32.500 -1.038 0.000 1.038 298 K HN 0.056 nan 8.250 nan 0.000 0.603 299 P HA -0.134 nan 4.420 nan 0.000 0.228 299 P C 0.407 177.653 177.300 -0.090 0.000 1.151 299 P CA 0.979 64.003 63.100 -0.127 0.000 0.770 299 P CB 0.485 32.138 31.700 -0.079 0.000 0.786 300 E N -0.333 119.764 120.200 -0.172 0.000 2.070 300 E HA -0.191 4.158 4.350 -0.002 0.000 0.197 300 E C 1.720 178.365 176.600 0.075 0.000 1.004 300 E CA 1.433 57.771 56.400 -0.104 0.000 0.805 300 E CB -0.888 28.673 29.700 -0.232 0.000 0.744 300 E HN 0.320 nan 8.360 nan 0.000 0.451 301 W N 1.350 122.593 121.300 -0.094 0.000 2.525 301 W HA 0.016 4.677 4.660 0.001 0.000 0.259 301 W C 1.585 178.280 176.519 0.293 0.000 1.253 301 W CA 0.442 57.809 57.345 0.035 0.000 1.262 301 W CB -0.541 28.953 29.460 0.056 0.000 1.122 301 W HN 0.130 nan 8.180 nan 0.000 0.607 302 K N -0.065 120.535 120.400 0.333 0.000 2.074 302 K HA -0.176 4.143 4.320 -0.002 0.000 0.209 302 K C 1.193 177.979 176.600 0.310 0.000 1.048 302 K CA 1.779 58.240 56.287 0.290 0.000 0.926 302 K CB -0.184 32.383 32.500 0.112 0.000 0.713 302 K HN 0.043 nan 8.250 nan 0.000 0.444 303 D N 0.126 120.662 120.400 0.227 0.000 2.392 303 D HA -0.043 4.596 4.640 -0.002 0.000 0.206 303 D C 0.061 176.464 176.300 0.172 0.000 1.046 303 D CA 0.201 54.303 54.000 0.170 0.000 0.865 303 D CB 0.087 40.955 40.800 0.113 0.000 0.969 303 D HN 0.102 nan 8.370 nan 0.000 0.509 304 D N 2.329 122.865 120.400 0.227 0.000 2.412 304 D HA -0.021 4.618 4.640 -0.002 0.000 0.257 304 D C -1.326 175.084 176.300 0.183 0.000 1.217 304 D CA -1.366 52.767 54.000 0.222 0.000 0.897 304 D CB 1.949 42.937 40.800 0.314 0.000 1.132 304 D HN -0.003 nan 8.370 nan 0.000 0.493 305 P HA -0.102 nan 4.420 nan 0.000 0.220 305 P C 0.795 178.063 177.300 -0.052 0.000 1.148 305 P CA 0.727 63.840 63.100 0.022 0.000 0.803 305 P CB 0.171 31.875 31.700 0.008 0.000 0.782 306 A N -2.322 120.467 122.820 -0.051 0.000 2.206 306 A HA -0.025 4.294 4.320 -0.002 0.000 0.211 306 A C 1.460 178.751 177.584 -0.488 0.000 1.158 306 A CA 0.683 52.576 52.037 -0.240 0.000 0.761 306 A CB -1.027 17.831 19.000 -0.235 0.000 0.801 306 A HN 0.144 nan 8.150 nan 0.000 0.473 307 Y N -0.600 119.536 120.300 -0.273 0.000 2.589 307 Y HA 0.050 4.600 4.550 -0.001 0.000 0.271 307 Y C 1.639 177.172 175.900 -0.611 0.000 1.107 307 Y CA 0.465 58.316 58.100 -0.416 0.000 1.273 307 Y CB 0.212 38.500 38.460 -0.286 0.000 1.266 307 Y HN 0.485 nan 8.280 nan 0.000 0.504 308 N N -0.384 118.195 118.700 -0.201 0.000 2.313 308 N HA 0.066 4.804 4.740 -0.002 0.000 0.207 308 N C -0.614 174.687 175.510 -0.348 0.000 1.141 308 N CA 0.328 53.167 53.050 -0.352 0.000 0.830 308 N CB -0.061 38.515 38.487 0.149 0.000 1.008 308 N HN -0.090 nan 8.380 nan 0.000 0.481 309 T N 0.059 114.388 114.554 -0.376 0.000 2.916 309 T HA 0.205 4.554 4.350 -0.002 0.000 0.298 309 T C 0.053 174.599 174.700 -0.257 0.000 1.031 309 T CA -0.743 61.221 62.100 -0.227 0.000 0.993 309 T CB 1.176 69.958 68.868 -0.143 0.000 1.045 309 T HN 0.044 nan 8.240 nan 0.000 0.454 310 F N 2.647 122.442 119.950 -0.258 0.000 2.120 310 F HA -0.149 4.377 4.527 -0.002 0.000 0.300 310 F C 1.927 177.600 175.800 -0.212 0.000 1.095 310 F CA 1.920 59.784 58.000 -0.226 0.000 1.249 310 F CB 0.059 38.976 39.000 -0.139 0.000 0.995 310 F HN 0.609 nan 8.300 nan 0.000 0.480 311 E N 0.242 120.297 120.200 -0.242 0.000 2.077 311 E HA -0.050 4.298 4.350 -0.002 0.000 0.193 311 E C 2.527 178.911 176.600 -0.360 0.000 0.989 311 E CA 1.281 57.493 56.400 -0.314 0.000 0.800 311 E CB -1.103 28.526 29.700 -0.118 0.000 0.746 311 E HN 0.506 nan 8.360 nan 0.000 0.452 312 G N 0.404 109.011 108.800 -0.322 0.000 2.422 312 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.218 312 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.218 312 G C 1.516 176.126 174.900 -0.485 0.000 1.146 312 G CA 0.535 45.423 45.100 -0.354 0.000 0.769 312 G HN 0.120 nan 8.290 nan 0.000 0.547 313 R N -0.283 119.881 120.500 -0.559 0.000 2.193 313 R HA 0.084 4.423 4.340 -0.002 0.000 0.213 313 R C 2.558 178.521 176.300 -0.562 0.000 1.055 313 R CA 0.399 56.124 56.100 -0.624 0.000 0.995 313 R CB -0.288 29.633 30.300 -0.631 0.000 0.893 313 R HN 0.265 nan 8.270 nan 0.000 0.459 314 V N 2.682 122.249 119.914 -0.579 0.000 2.370 314 V HA -0.294 3.824 4.120 -0.002 0.000 0.252 314 V C 1.760 177.626 176.094 -0.379 0.000 1.068 314 V CA 2.339 64.333 62.300 -0.511 0.000 1.061 314 V CB -0.588 30.932 31.823 -0.504 0.000 0.656 314 V HN 0.509 nan 8.190 nan 0.000 0.455 315 D N 0.444 120.628 120.400 -0.360 0.000 2.347 315 D HA -0.113 4.526 4.640 -0.002 0.000 0.213 315 D C 1.251 177.364 176.300 -0.311 0.000 0.985 315 D CA 0.780 54.606 54.000 -0.291 0.000 0.879 315 D CB -0.208 40.443 40.800 -0.248 0.000 0.919 315 D HN 0.683 nan 8.370 nan 0.000 0.526 316 K N -0.398 119.764 120.400 -0.397 0.000 2.932 316 K HA 0.158 4.477 4.320 -0.002 0.000 0.194 316 K C 0.609 176.943 176.600 -0.443 0.000 1.132 316 K CA -0.460 55.592 56.287 -0.393 0.000 1.071 316 K CB -0.162 32.092 32.500 -0.411 0.000 0.727 316 K HN -0.041 nan 8.250 nan 0.000 0.441 317 L N 1.002 121.947 121.223 -0.463 0.000 2.093 317 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 317 L C 1.802 178.392 176.870 -0.467 0.000 1.085 317 L CA 1.688 56.236 54.840 -0.487 0.000 0.755 317 L CB -0.272 41.550 42.059 -0.395 0.000 0.904 317 L HN 0.329 nan 8.230 nan 0.000 0.435 318 M N -0.993 118.312 119.600 -0.492 0.000 2.319 318 M HA -0.091 4.388 4.480 -0.002 0.000 0.265 318 M C 1.603 177.747 176.300 -0.261 0.000 1.068 318 M CA 0.953 55.943 55.300 -0.517 0.000 1.118 318 M CB -1.154 30.646 32.600 -1.333 0.000 1.395 318 M HN 0.261 nan 8.290 nan 0.000 0.435 319 D N 0.537 120.799 120.400 -0.229 0.000 2.183 319 D HA 0.000 4.639 4.640 -0.002 0.000 0.203 319 D C 2.173 178.460 176.300 -0.021 0.000 0.969 319 D CA 0.970 54.922 54.000 -0.081 0.000 0.842 319 D CB 0.080 40.829 40.800 -0.085 0.000 0.957 319 D HN 0.360 nan 8.370 nan 0.000 0.484 320 I N 0.302 120.791 120.570 -0.135 0.000 2.202 320 I HA -0.243 3.925 4.170 -0.002 0.000 0.242 320 I C 2.244 178.357 176.117 -0.007 0.000 1.091 320 I CA 0.907 62.172 61.300 -0.059 0.000 1.368 320 I CB -0.294 37.565 38.000 -0.235 0.000 1.058 320 I HN -0.113 nan 8.210 nan 0.000 0.410 321 F N 0.859 120.785 119.950 -0.040 0.000 2.126 321 F HA -0.264 4.261 4.527 -0.002 0.000 0.299 321 F C 2.783 178.535 175.800 -0.080 0.000 1.096 321 F CA 1.430 59.382 58.000 -0.081 0.000 1.255 321 F CB -0.433 38.471 39.000 -0.160 0.000 0.997 321 F HN 0.009 nan 8.300 nan 0.000 0.479 322 S N -0.092 115.695 115.700 0.145 0.000 2.400 322 S HA -0.217 4.252 4.470 -0.002 0.000 0.232 322 S C 1.678 176.341 174.600 0.105 0.000 1.025 322 S CA 1.250 59.516 58.200 0.109 0.000 0.993 322 S CB -0.604 62.668 63.200 0.119 0.000 0.808 322 S HN 0.396 nan 8.310 nan 0.000 0.478 323 F N 2.003 121.946 119.950 -0.011 0.000 2.219 323 F HA 0.188 4.713 4.527 -0.003 0.000 0.294 323 F C 1.751 177.455 175.800 -0.159 0.000 1.086 323 F CA 0.419 58.401 58.000 -0.029 0.000 1.330 323 F CB -0.408 38.642 39.000 0.083 0.000 1.047 323 F HN 0.071 nan 8.300 nan 0.000 0.495 324 I N 0.414 120.763 120.570 -0.369 0.000 2.264 324 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 324 I C 2.452 177.930 176.117 -1.065 0.000 1.111 324 I CA 1.856 62.696 61.300 -0.768 0.000 1.382 324 I CB -0.614 36.964 38.000 -0.703 0.000 1.060 324 I HN 0.253 nan 8.210 nan 0.000 0.418 325 E N 0.791 120.612 120.200 -0.631 0.000 2.118 325 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 325 E C 2.115 178.468 176.600 -0.411 0.000 0.992 325 E CA 2.101 58.205 56.400 -0.494 0.000 0.804 325 E CB 0.024 29.633 29.700 -0.151 0.000 0.741 325 E HN 0.606 nan 8.360 nan 0.000 0.458 326 T N -1.123 113.224 114.554 -0.345 0.000 2.833 326 T HA -0.119 4.230 4.350 -0.002 0.000 0.269 326 T C 1.714 176.274 174.700 -0.234 0.000 1.054 326 T CA 1.111 63.083 62.100 -0.213 0.000 1.135 326 T CB -0.145 68.638 68.868 -0.141 0.000 0.869 326 T HN -0.058 nan 8.240 nan 0.000 0.466 327 K N 0.400 120.536 120.400 -0.440 0.000 2.442 327 K HA 0.199 4.518 4.320 -0.002 0.000 0.198 327 K C 0.974 177.696 176.600 0.203 0.000 1.042 327 K CA 0.405 56.581 56.287 -0.185 0.000 0.958 327 K CB -0.397 31.942 32.500 -0.269 0.000 0.766 327 K HN 0.478 nan 8.250 nan 0.000 0.474 328 F N -1.055 118.929 119.950 0.056 0.000 2.695 328 F HA 0.349 4.874 4.527 -0.002 0.000 0.303 328 F C 1.710 177.549 175.800 0.065 0.000 1.091 328 F CA -0.759 57.299 58.000 0.096 0.000 1.300 328 F CB -0.886 38.138 39.000 0.039 0.000 1.071 328 F HN -0.113 nan 8.300 nan 0.000 0.578 329 A N 0.531 123.469 122.820 0.197 0.000 2.070 329 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 329 A C 1.622 179.288 177.584 0.136 0.000 1.159 329 A CA 1.960 54.096 52.037 0.165 0.000 0.656 329 A CB -0.644 18.430 19.000 0.124 0.000 0.800 329 A HN 0.367 nan 8.150 nan 0.000 0.453 330 D N -1.246 119.221 120.400 0.113 0.000 2.431 330 D HA 0.148 4.787 4.640 -0.002 0.000 0.213 330 D C 0.046 176.384 176.300 0.063 0.000 1.130 330 D CA 0.045 54.086 54.000 0.068 0.000 0.834 330 D CB 0.035 40.855 40.800 0.033 0.000 0.985 330 D HN 0.322 nan 8.370 nan 0.000 0.504 331 K N 0.931 121.391 120.400 0.101 0.000 2.371 331 K HA 0.318 4.636 4.320 -0.002 0.000 0.251 331 K C -0.810 175.834 176.600 0.072 0.000 0.934 331 K CA -0.896 55.442 56.287 0.085 0.000 0.798 331 K CB 1.979 34.549 32.500 0.117 0.000 1.204 331 K HN -0.034 nan 8.250 nan 0.000 0.427 332 D N 0.847 121.282 120.400 0.057 0.000 2.377 332 D HA -0.025 4.614 4.640 -0.002 0.000 0.245 332 D C 0.960 177.236 176.300 -0.040 0.000 1.196 332 D CA -0.467 53.550 54.000 0.028 0.000 0.962 332 D CB 0.760 41.605 40.800 0.076 0.000 1.127 332 D HN 0.530 nan 8.370 nan 0.000 0.471 333 K N -0.257 120.040 120.400 -0.172 0.000 2.152 333 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 333 K C 1.421 177.837 176.600 -0.306 0.000 1.048 333 K CA 1.136 57.241 56.287 -0.303 0.000 0.933 333 K CB -0.507 31.739 32.500 -0.424 0.000 0.721 333 K HN 0.372 nan 8.250 nan 0.000 0.447 334 F N 2.220 122.184 119.950 0.024 0.000 2.293 334 F HA 0.073 4.599 4.527 -0.003 0.000 0.297 334 F C 2.197 178.020 175.800 0.039 0.000 1.089 334 F CA 0.783 58.801 58.000 0.030 0.000 1.377 334 F CB -0.278 38.740 39.000 0.031 0.000 1.051 334 F HN 0.053 nan 8.300 nan 0.000 0.511 335 E N 0.154 120.469 120.200 0.192 0.000 2.106 335 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 335 E C 2.375 179.071 176.600 0.159 0.000 0.984 335 E CA 1.223 57.711 56.400 0.146 0.000 0.806 335 E CB -0.275 29.486 29.700 0.102 0.000 0.750 335 E HN 0.167 nan 8.360 nan 0.000 0.458 336 V N 1.101 121.051 119.914 0.060 0.000 2.358 336 V HA -0.240 3.878 4.120 -0.002 0.000 0.246 336 V C 2.272 178.362 176.094 -0.006 0.000 1.047 336 V CA 2.061 64.331 62.300 -0.050 0.000 1.035 336 V CB -0.621 30.871 31.823 -0.552 0.000 0.658 336 V HN 0.329 nan 8.190 nan 0.000 0.452 337 T N -0.604 113.956 114.554 0.010 0.000 2.708 337 T HA -0.237 4.112 4.350 -0.002 0.000 0.266 337 T C 1.894 176.672 174.700 0.130 0.000 1.037 337 T CA 1.852 63.987 62.100 0.058 0.000 1.146 337 T CB -0.183 68.735 68.868 0.083 0.000 0.865 337 T HN 0.605 nan 8.240 nan 0.000 0.435 338 E N -0.554 119.751 120.200 0.175 0.000 2.106 338 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 338 E C 1.954 178.722 176.600 0.280 0.000 0.984 338 E CA 0.865 57.378 56.400 0.189 0.000 0.806 338 E CB -0.126 29.673 29.700 0.164 0.000 0.750 338 E HN 0.575 nan 8.360 nan 0.000 0.458 339 W N 1.242 122.605 121.300 0.105 0.000 2.358 339 W HA -0.091 4.567 4.660 -0.003 0.000 0.303 339 W C 2.059 178.733 176.519 0.259 0.000 1.208 339 W CA 2.008 59.456 57.345 0.170 0.000 1.274 339 W CB -0.834 28.708 29.460 0.136 0.000 1.138 339 W HN 0.138 nan 8.180 nan 0.000 0.515 340 A N 0.428 123.343 122.820 0.158 0.000 1.969 340 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 340 A C 2.127 179.799 177.584 0.147 0.000 1.169 340 A CA 2.170 54.238 52.037 0.052 0.000 0.635 340 A CB -1.315 17.700 19.000 0.025 0.000 0.810 340 A HN 0.342 nan 8.150 nan 0.000 0.445 341 A N 0.152 123.062 122.820 0.150 0.000 2.119 341 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 341 A C 1.994 179.650 177.584 0.121 0.000 1.153 341 A CA 1.331 53.437 52.037 0.115 0.000 0.692 341 A CB -0.484 18.575 19.000 0.098 0.000 0.799 341 A HN 0.790 nan 8.150 nan 0.000 0.458 342 Q N -2.307 117.597 119.800 0.172 0.000 2.360 342 Q HA 0.086 4.425 4.340 -0.002 0.000 0.202 342 Q C 0.221 176.182 176.000 -0.066 0.000 0.915 342 Q CA 0.382 56.225 55.803 0.067 0.000 0.943 342 Q CB -0.257 28.521 28.738 0.067 0.000 1.064 342 Q HN 0.722 nan 8.270 nan 0.000 0.511 343 Y N -0.038 120.291 120.300 0.048 0.000 2.584 343 Y HA 0.377 4.925 4.550 -0.003 0.000 0.254 343 Y C 1.349 177.253 175.900 0.006 0.000 1.177 343 Y CA -0.032 58.081 58.100 0.022 0.000 1.216 343 Y CB 1.278 39.734 38.460 -0.006 0.000 1.172 343 Y HN 0.299 nan 8.280 nan 0.000 0.529 344 G N 1.218 110.091 108.800 0.123 0.000 2.166 344 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.260 344 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.260 344 G C 0.194 175.122 174.900 0.047 0.000 0.986 344 G CA 0.187 45.328 45.100 0.070 0.000 0.683 344 G HN 0.370 nan 8.290 nan 0.000 0.527 345 I N 2.494 123.091 120.570 0.045 0.000 2.529 345 I HA 0.219 4.388 4.170 -0.002 0.000 0.284 345 I C -1.372 174.678 176.117 -0.111 0.000 1.082 345 I CA -1.984 59.284 61.300 -0.053 0.000 1.406 345 I CB 1.023 38.964 38.000 -0.097 0.000 1.405 345 I HN -0.066 nan 8.210 nan 0.000 0.548 346 P HA 0.083 nan 4.420 nan 0.000 0.275 346 P C -0.841 176.339 177.300 -0.200 0.000 1.276 346 P CA -0.094 62.931 63.100 -0.125 0.000 0.782 346 P CB 0.553 32.203 31.700 -0.083 0.000 0.851 347 C N 3.376 122.624 119.300 -0.085 0.000 3.113 347 C HA 0.804 5.263 4.460 -0.002 0.000 0.376 347 C C -0.527 174.485 174.990 0.037 0.000 1.077 347 C CA 0.043 59.041 59.018 -0.034 0.000 1.253 347 C CB 1.435 29.147 27.740 -0.047 0.000 1.637 347 C HN 0.729 nan 8.230 nan 0.000 0.535 348 G N 4.923 113.770 108.800 0.079 0.000 2.733 348 G HA2 0.757 4.715 3.960 -0.002 0.000 0.297 348 G HA3 0.757 4.715 3.960 -0.002 0.000 0.297 348 G C -3.386 171.547 174.900 0.056 0.000 1.422 348 G CA -0.736 44.405 45.100 0.067 0.000 0.942 348 G HN 0.610 nan 8.290 nan 0.000 0.510 349 P HA 0.305 nan 4.420 nan 0.000 0.277 349 P C 0.002 177.294 177.300 -0.013 0.000 1.240 349 P CA -0.327 62.730 63.100 -0.071 0.000 0.798 349 P CB 1.847 33.394 31.700 -0.254 0.000 0.979 350 V N 4.378 124.292 119.914 0.000 0.000 2.415 350 V HA 0.041 4.160 4.120 -0.002 0.000 0.267 350 V C 0.972 177.071 176.094 0.009 0.000 1.042 350 V CA 0.291 62.603 62.300 0.021 0.000 1.000 350 V CB -0.359 31.497 31.823 0.056 0.000 1.015 350 V HN 0.480 nan 8.190 nan 0.000 0.478 351 M N 4.722 124.340 119.600 0.029 0.000 2.146 351 M HA 0.279 4.758 4.480 -0.002 0.000 0.357 351 M C 0.576 176.908 176.300 0.054 0.000 1.261 351 M CA 0.186 55.525 55.300 0.066 0.000 1.106 351 M CB 1.209 33.857 32.600 0.079 0.000 1.612 351 M HN 0.767 nan 8.290 nan 0.000 0.470 352 S N 3.139 118.884 115.700 0.075 0.000 2.603 352 S HA 0.294 4.763 4.470 -0.002 0.000 0.268 352 S C 1.208 175.836 174.600 0.047 0.000 1.317 352 S CA -0.680 57.557 58.200 0.061 0.000 1.012 352 S CB 0.969 64.217 63.200 0.081 0.000 0.926 352 S HN 0.637 nan 8.310 nan 0.000 0.539 353 M N 1.019 120.637 119.600 0.030 0.000 2.213 353 M HA -0.022 4.456 4.480 -0.002 0.000 0.263 353 M C 2.040 178.348 176.300 0.012 0.000 1.062 353 M CA 1.581 56.886 55.300 0.009 0.000 1.105 353 M CB -1.645 30.956 32.600 0.001 0.000 1.385 353 M HN 0.943 nan 8.290 nan 0.000 0.417 354 K N 0.725 121.160 120.400 0.058 0.000 2.026 354 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 354 K C 1.797 178.481 176.600 0.141 0.000 1.048 354 K CA 1.675 58.033 56.287 0.118 0.000 0.929 354 K CB 0.042 32.618 32.500 0.126 0.000 0.713 354 K HN 0.351 nan 8.250 nan 0.000 0.439 355 E N 0.562 120.831 120.200 0.115 0.000 2.051 355 E HA -0.195 4.153 4.350 -0.002 0.000 0.192 355 E C 2.127 178.764 176.600 0.061 0.000 0.991 355 E CA 1.532 58.004 56.400 0.119 0.000 0.799 355 E CB -0.102 29.695 29.700 0.160 0.000 0.748 355 E HN 0.290 nan 8.360 nan 0.000 0.449 356 L N 0.482 121.718 121.223 0.022 0.000 2.056 356 L HA -0.154 4.184 4.340 -0.002 0.000 0.207 356 L C 2.584 179.394 176.870 -0.100 0.000 1.078 356 L CA 0.898 55.725 54.840 -0.022 0.000 0.749 356 L CB -0.480 41.566 42.059 -0.021 0.000 0.901 356 L HN 0.154 nan 8.230 nan 0.000 0.433 357 A N -0.888 121.815 122.820 -0.196 0.000 1.978 357 A HA -0.199 4.119 4.320 -0.002 0.000 0.220 357 A C 1.706 178.922 177.584 -0.614 0.000 1.170 357 A CA 1.468 53.248 52.037 -0.428 0.000 0.636 357 A CB -0.539 18.118 19.000 -0.571 0.000 0.810 357 A HN 0.518 nan 8.150 nan 0.000 0.448 358 H N -1.345 117.728 119.070 0.006 0.000 2.674 358 H HA 0.149 4.704 4.556 -0.002 0.000 0.274 358 H C -0.679 174.644 175.328 -0.009 0.000 1.121 358 H CA -0.461 55.586 56.048 -0.001 0.000 1.132 358 H CB -0.192 29.572 29.762 0.003 0.000 1.606 358 H HN 0.520 nan 8.280 nan 0.000 0.558 359 D N 2.646 123.065 120.400 0.032 0.000 2.401 359 D HA 0.016 4.655 4.640 -0.002 0.000 0.254 359 D C -1.400 174.900 176.300 0.000 0.000 1.192 359 D CA -1.491 52.518 54.000 0.014 0.000 0.885 359 D CB 1.701 42.501 40.800 -0.001 0.000 1.147 359 D HN 0.020 nan 8.370 nan 0.000 0.478 360 P HA -0.112 nan 4.420 nan 0.000 0.216 360 P C 1.148 178.435 177.300 -0.022 0.000 1.150 360 P CA 0.794 63.887 63.100 -0.012 0.000 0.837 360 P CB 0.235 31.924 31.700 -0.018 0.000 0.786 361 S N -0.597 115.088 115.700 -0.025 0.000 2.368 361 S HA -0.071 4.398 4.470 -0.002 0.000 0.224 361 S C 1.823 176.403 174.600 -0.033 0.000 1.029 361 S CA 1.025 59.208 58.200 -0.028 0.000 0.988 361 S CB -1.066 62.119 63.200 -0.025 0.000 0.838 361 S HN 0.116 nan 8.310 nan 0.000 0.462 362 L N 1.125 122.328 121.223 -0.034 0.000 2.201 362 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 362 L C 2.618 179.456 176.870 -0.052 0.000 1.105 362 L CA 1.046 55.859 54.840 -0.045 0.000 0.775 362 L CB -0.429 41.602 42.059 -0.046 0.000 0.913 362 L HN 0.364 nan 8.230 nan 0.000 0.440 363 Q N -0.295 119.479 119.800 -0.044 0.000 2.137 363 Q HA -0.174 4.165 4.340 -0.002 0.000 0.198 363 Q C 2.169 178.141 176.000 -0.047 0.000 0.960 363 Q CA 0.991 56.766 55.803 -0.047 0.000 0.847 363 Q CB 0.041 28.758 28.738 -0.034 0.000 0.915 363 Q HN 0.353 nan 8.270 nan 0.000 0.448 364 K N 0.344 120.721 120.400 -0.040 0.000 2.074 364 K HA -0.153 4.166 4.320 -0.002 0.000 0.209 364 K C 1.923 178.496 176.600 -0.046 0.000 1.048 364 K CA 1.687 57.951 56.287 -0.039 0.000 0.926 364 K CB -0.050 32.430 32.500 -0.033 0.000 0.713 364 K HN 0.212 nan 8.250 nan 0.000 0.444 365 V N -3.108 116.775 119.914 -0.051 0.000 3.623 365 V HA 0.292 4.410 4.120 -0.002 0.000 0.271 365 V C 0.834 176.885 176.094 -0.071 0.000 1.248 365 V CA 0.539 62.805 62.300 -0.058 0.000 1.156 365 V CB -0.244 31.545 31.823 -0.057 0.000 0.870 365 V HN 0.411 nan 8.190 nan 0.000 0.453 366 G N 0.157 108.912 108.800 -0.075 0.000 2.147 366 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.244 366 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.244 366 G C 0.482 175.320 174.900 -0.103 0.000 1.005 366 G CA 0.746 45.791 45.100 -0.092 0.000 0.713 366 G HN 0.544 nan 8.290 nan 0.000 0.515 367 T N -0.960 113.539 114.554 -0.092 0.000 3.010 367 T HA 0.287 4.636 4.350 -0.002 0.000 0.252 367 T C 1.080 175.727 174.700 -0.089 0.000 1.047 367 T CA 1.080 63.123 62.100 -0.095 0.000 1.140 367 T CB 0.513 69.328 68.868 -0.089 0.000 0.885 367 T HN 0.289 nan 8.240 nan 0.000 0.464 368 V N 2.789 122.654 119.914 -0.083 0.000 2.370 368 V HA 0.498 4.617 4.120 -0.002 0.000 0.283 368 V C -0.623 175.418 176.094 -0.089 0.000 1.023 368 V CA -0.651 61.599 62.300 -0.082 0.000 0.857 368 V CB 1.591 33.366 31.823 -0.081 0.000 0.985 368 V HN 0.044 nan 8.190 nan 0.000 0.443 369 V N 4.220 124.073 119.914 -0.102 0.000 2.540 369 V HA 0.392 4.511 4.120 -0.002 0.000 0.302 369 V C 0.006 176.022 176.094 -0.131 0.000 1.035 369 V CA -0.791 61.435 62.300 -0.124 0.000 0.873 369 V CB 1.938 33.658 31.823 -0.172 0.000 0.992 369 V HN 0.932 nan 8.190 nan 0.000 0.428 370 E N 3.452 123.582 120.200 -0.117 0.000 2.180 370 E HA 0.363 4.712 4.350 -0.002 0.000 0.283 370 E C -0.965 175.528 176.600 -0.177 0.000 1.061 370 E CA -0.356 55.965 56.400 -0.131 0.000 0.861 370 E CB 1.244 30.898 29.700 -0.076 0.000 1.056 370 E HN 0.530 nan 8.360 nan 0.000 0.407 371 V N 5.406 125.142 119.914 -0.298 0.000 2.461 371 V HA 0.080 4.199 4.120 -0.002 0.000 0.275 371 V C 0.130 176.107 176.094 -0.195 0.000 1.047 371 V CA -0.717 61.401 62.300 -0.304 0.000 0.955 371 V CB 1.424 32.921 31.823 -0.544 0.000 0.988 371 V HN 0.484 nan 8.190 nan 0.000 0.471 372 V N 4.539 124.396 119.914 -0.096 0.000 2.397 372 V HA 0.191 4.310 4.120 -0.002 0.000 0.262 372 V C 0.159 176.257 176.094 0.007 0.000 1.047 372 V CA 0.084 62.363 62.300 -0.036 0.000 1.003 372 V CB 0.818 32.630 31.823 -0.019 0.000 1.037 372 V HN 0.911 nan 8.190 nan 0.000 0.480 373 D N 4.606 125.030 120.400 0.040 0.000 2.420 373 D HA 0.149 4.788 4.640 -0.002 0.000 0.255 373 D C 1.138 177.486 176.300 0.080 0.000 1.185 373 D CA -0.452 53.605 54.000 0.095 0.000 0.904 373 D CB 1.471 42.384 40.800 0.187 0.000 1.102 373 D HN 0.654 nan 8.370 nan 0.000 0.534 374 E N 4.028 124.266 120.200 0.063 0.000 2.347 374 E HA -0.125 4.223 4.350 -0.002 0.000 0.196 374 E C 1.200 177.832 176.600 0.053 0.000 1.008 374 E CA 0.320 56.750 56.400 0.050 0.000 0.852 374 E CB 0.175 29.899 29.700 0.039 0.000 0.783 374 E HN 0.400 nan 8.360 nan 0.000 0.505 375 I N 1.344 121.954 120.570 0.066 0.000 2.235 375 I HA -0.065 4.104 4.170 -0.002 0.000 0.241 375 I C 2.344 178.499 176.117 0.064 0.000 1.085 375 I CA 1.029 62.365 61.300 0.060 0.000 1.378 375 I CB -0.794 37.246 38.000 0.068 0.000 1.076 375 I HN 0.119 nan 8.210 nan 0.000 0.415 376 R N 0.361 120.912 120.500 0.086 0.000 2.335 376 R HA 0.399 4.738 4.340 -0.002 0.000 0.210 376 R C 0.446 176.800 176.300 0.091 0.000 0.892 376 R CA 0.536 56.689 56.100 0.088 0.000 1.048 376 R CB 0.524 30.889 30.300 0.108 0.000 1.067 376 R HN 0.398 nan 8.270 nan 0.000 0.524 377 G N 1.907 110.763 108.800 0.094 0.000 2.788 377 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.686 377 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.686 377 G C -1.090 173.888 174.900 0.130 0.000 1.147 377 G CA -1.063 44.091 45.100 0.091 0.000 0.755 377 G HN 0.108 nan 8.290 nan 0.000 0.634 378 N N 0.858 119.612 118.700 0.091 0.000 2.374 378 N HA 0.496 5.235 4.740 -0.002 0.000 0.241 378 N C 0.557 176.146 175.510 0.133 0.000 1.262 378 N CA 1.077 54.166 53.050 0.065 0.000 0.880 378 N CB 0.451 38.942 38.487 0.008 0.000 1.105 378 N HN 1.050 nan 8.380 nan 0.000 0.438 379 H N -2.267 116.825 119.070 0.037 0.000 3.008 379 H HA 0.609 5.163 4.556 -0.002 0.000 0.354 379 H C -1.052 174.287 175.328 0.018 0.000 1.252 379 H CA -1.049 55.021 56.048 0.037 0.000 1.117 379 H CB 0.545 30.337 29.762 0.049 0.000 1.857 379 H HN 0.234 nan 8.280 nan 0.000 0.547 380 L N 0.799 122.068 121.223 0.076 0.000 2.399 380 L HA 0.579 4.917 4.340 -0.002 0.000 0.266 380 L C 0.343 177.271 176.870 0.095 0.000 1.114 380 L CA -0.390 54.450 54.840 0.000 0.000 0.804 380 L CB 1.659 43.711 42.059 -0.011 0.000 1.146 380 L HN 0.849 nan 8.230 nan 0.000 0.451 381 T N 0.405 114.961 114.554 0.002 0.000 2.787 381 T HA 0.500 4.849 4.350 -0.002 0.000 0.297 381 T C -1.189 173.495 174.700 -0.027 0.000 1.221 381 T CA -0.404 61.716 62.100 0.033 0.000 1.006 381 T CB 1.806 70.731 68.868 0.095 0.000 1.328 381 T HN 0.177 nan 8.240 nan 0.000 0.509 382 V N 2.708 122.606 119.914 -0.027 0.000 2.465 382 V HA 0.609 4.728 4.120 -0.002 0.000 0.279 382 V C 1.325 177.438 176.094 0.032 0.000 1.045 382 V CA 0.080 62.358 62.300 -0.036 0.000 0.938 382 V CB 0.911 32.696 31.823 -0.065 0.000 0.986 382 V HN 1.031 nan 8.190 nan 0.000 0.467 383 G N 2.984 111.762 108.800 -0.037 0.000 2.504 383 G HA2 0.546 4.505 3.960 -0.002 0.000 0.257 383 G HA3 0.546 4.505 3.960 -0.002 0.000 0.257 383 G C 0.089 175.016 174.900 0.046 0.000 1.451 383 G CA -0.116 44.938 45.100 -0.076 0.000 1.059 383 G HN 1.057 nan 8.290 nan 0.000 0.550 384 A N 0.570 123.402 122.820 0.020 0.000 2.409 384 A HA 0.535 4.853 4.320 -0.002 0.000 0.267 384 A C -1.059 176.349 177.584 -0.293 0.000 1.127 384 A CA -1.016 51.005 52.037 -0.027 0.000 0.795 384 A CB 0.711 19.849 19.000 0.229 0.000 1.061 384 A HN 0.391 nan 8.150 nan 0.000 0.502 385 P HA 0.058 nan 4.420 nan 0.000 0.241 385 P C -0.404 176.579 177.300 -0.527 0.000 1.191 385 P CA 0.492 63.268 63.100 -0.540 0.000 0.771 385 P CB -0.144 31.253 31.700 -0.506 0.000 0.929 386 F N 0.326 120.261 119.950 -0.025 0.000 2.420 386 F HA 0.583 5.109 4.527 -0.002 0.000 0.342 386 F C 0.549 176.206 175.800 -0.237 0.000 1.113 386 F CA -1.522 56.367 58.000 -0.185 0.000 1.059 386 F CB 0.851 39.712 39.000 -0.231 0.000 1.128 386 F HN -0.432 nan 8.300 nan 0.000 0.475 387 K N 3.622 123.896 120.400 -0.210 0.000 2.244 387 K HA 0.546 4.865 4.320 -0.002 0.000 0.260 387 K C -1.435 174.963 176.600 -0.337 0.000 0.951 387 K CA -0.563 55.619 56.287 -0.174 0.000 0.826 387 K CB 1.982 34.407 32.500 -0.125 0.000 1.108 387 K HN 0.528 nan 8.250 nan 0.000 0.433 388 F N 0.020 119.841 119.950 -0.214 0.000 2.522 388 F HA 0.141 4.667 4.527 -0.002 0.000 0.324 388 F C 1.768 177.481 175.800 -0.146 0.000 1.077 388 F CA -0.690 57.206 58.000 -0.173 0.000 0.944 388 F CB 1.762 40.599 39.000 -0.271 0.000 1.175 388 F HN 0.553 nan 8.300 nan 0.000 0.468 389 S N 0.272 116.048 115.700 0.126 0.000 2.423 389 S HA -0.057 4.412 4.470 -0.002 0.000 0.231 389 S C 1.782 176.442 174.600 0.099 0.000 1.014 389 S CA 0.992 59.238 58.200 0.077 0.000 0.965 389 S CB -0.621 62.620 63.200 0.068 0.000 0.785 389 S HN 0.859 nan 8.310 nan 0.000 0.495 390 G N 0.371 109.281 108.800 0.183 0.000 2.986 390 G HA2 0.467 4.426 3.960 -0.002 0.000 0.213 390 G HA3 0.467 4.426 3.960 -0.002 0.000 0.213 390 G C 0.105 175.173 174.900 0.279 0.000 1.156 390 G CA 0.073 45.297 45.100 0.207 0.000 0.763 390 G HN 0.711 nan 8.290 nan 0.000 0.547 391 F N -2.024 117.957 119.950 0.052 0.000 2.770 391 F HA 0.649 5.175 4.527 -0.002 0.000 0.313 391 F C -1.597 174.232 175.800 0.047 0.000 1.154 391 F CA -1.511 56.496 58.000 0.011 0.000 0.923 391 F CB 0.931 39.894 39.000 -0.061 0.000 1.301 391 F HN -0.128 nan 8.300 nan 0.000 0.449 392 Q N 2.073 121.854 119.800 -0.031 0.000 2.365 392 Q HA 0.522 4.861 4.340 -0.002 0.000 0.269 392 Q C -2.788 173.281 176.000 0.115 0.000 1.061 392 Q CA -2.113 53.625 55.803 -0.108 0.000 0.816 392 Q CB 2.534 31.241 28.738 -0.051 0.000 1.325 392 Q HN 0.375 nan 8.270 nan 0.000 0.446 393 P HA -0.017 nan 4.420 nan 0.000 0.269 393 P C -1.094 176.195 177.300 -0.019 0.000 1.209 393 P CA 0.073 63.233 63.100 0.100 0.000 0.776 393 P CB 0.510 32.202 31.700 -0.013 0.000 0.876 394 E N 1.965 122.155 120.200 -0.016 0.000 2.121 394 E HA 0.308 4.657 4.350 -0.002 0.000 0.255 394 E C -0.370 176.174 176.600 -0.094 0.000 0.906 394 E CA -0.352 56.017 56.400 -0.052 0.000 0.745 394 E CB 0.484 30.179 29.700 -0.008 0.000 1.155 394 E HN 0.373 nan 8.360 nan 0.000 0.424 395 I N 3.026 123.481 120.570 -0.192 0.000 2.416 395 I HA 0.125 4.294 4.170 -0.002 0.000 0.288 395 I C 0.542 176.608 176.117 -0.085 0.000 1.051 395 I CA 0.038 61.197 61.300 -0.234 0.000 1.375 395 I CB 0.772 38.499 38.000 -0.455 0.000 1.407 395 I HN 0.398 nan 8.210 nan 0.000 0.516 396 T N 2.889 117.445 114.554 0.004 0.000 2.907 396 T HA 0.543 4.892 4.350 -0.002 0.000 0.292 396 T C -0.173 174.577 174.700 0.083 0.000 1.043 396 T CA -1.225 60.896 62.100 0.034 0.000 1.003 396 T CB 1.541 70.434 68.868 0.042 0.000 1.084 396 T HN 0.685 nan 8.240 nan 0.000 0.483 397 R N 1.463 122.019 120.500 0.093 0.000 2.756 397 R HA 0.547 4.886 4.340 -0.002 0.000 0.264 397 R C 0.329 176.729 176.300 0.167 0.000 1.026 397 R CA -0.408 55.782 56.100 0.150 0.000 1.121 397 R CB -0.172 30.219 30.300 0.152 0.000 0.999 397 R HN 0.829 nan 8.270 nan 0.000 0.449 398 A N 3.464 126.398 122.820 0.190 0.000 2.445 398 A HA 0.302 4.621 4.320 -0.002 0.000 0.242 398 A C -1.932 175.826 177.584 0.290 0.000 1.075 398 A CA -1.400 50.737 52.037 0.166 0.000 0.777 398 A CB -0.275 18.750 19.000 0.042 0.000 1.013 398 A HN 0.762 nan 8.150 nan 0.000 0.493 399 P HA 0.291 nan 4.420 nan 0.000 0.279 399 P C -0.469 177.022 177.300 0.317 0.000 1.239 399 P CA -0.151 63.168 63.100 0.366 0.000 0.789 399 P CB 0.577 32.523 31.700 0.410 0.000 0.933 400 L N 2.098 123.418 121.223 0.162 0.000 2.473 400 L HA 0.079 4.418 4.340 -0.002 0.000 0.268 400 L C 1.188 178.074 176.870 0.027 0.000 1.215 400 L CA -0.812 54.059 54.840 0.053 0.000 0.823 400 L CB -0.163 41.900 42.059 0.007 0.000 1.099 400 L HN 0.297 nan 8.230 nan 0.000 0.483 401 L N 2.643 123.839 121.223 -0.045 0.000 2.534 401 L HA 0.216 4.555 4.340 -0.002 0.000 0.271 401 L C 1.026 177.894 176.870 -0.002 0.000 1.178 401 L CA 1.205 56.022 54.840 -0.038 0.000 0.907 401 L CB -0.044 41.966 42.059 -0.081 0.000 1.164 401 L HN 0.776 nan 8.230 nan 0.000 0.482 402 G N 2.896 111.713 108.800 0.030 0.000 2.168 402 G HA2 -0.374 3.584 3.960 -0.002 0.000 0.257 402 G HA3 -0.374 3.584 3.960 -0.002 0.000 0.257 402 G C 0.930 175.834 174.900 0.007 0.000 0.997 402 G CA 0.759 45.879 45.100 0.035 0.000 0.708 402 G HN 0.813 nan 8.290 nan 0.000 0.520 403 E N -0.568 119.606 120.200 -0.045 0.000 2.118 403 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 403 E C 1.593 177.965 176.600 -0.380 0.000 0.992 403 E CA 1.573 57.826 56.400 -0.245 0.000 0.804 403 E CB -0.063 29.403 29.700 -0.389 0.000 0.741 403 E HN 0.834 nan 8.360 nan 0.000 0.458 404 H N -1.447 117.649 119.070 0.044 0.000 2.528 404 H HA 0.210 4.764 4.556 -0.002 0.000 0.282 404 H C 1.330 176.678 175.328 0.033 0.000 1.097 404 H CA 0.289 56.359 56.048 0.037 0.000 1.121 404 H CB 0.705 30.485 29.762 0.031 0.000 1.590 404 H HN 0.010 nan 8.280 nan 0.000 0.553 405 T N 0.643 115.257 114.554 0.100 0.000 2.607 405 T HA -0.196 4.152 4.350 -0.002 0.000 0.267 405 T C 1.406 176.152 174.700 0.077 0.000 1.049 405 T CA 2.024 64.168 62.100 0.072 0.000 1.162 405 T CB -0.131 68.771 68.868 0.057 0.000 0.863 405 T HN 0.455 nan 8.240 nan 0.000 0.424 406 D N 0.413 120.877 120.400 0.105 0.000 2.117 406 D HA -0.061 4.577 4.640 -0.002 0.000 0.198 406 D C 2.124 178.469 176.300 0.075 0.000 0.982 406 D CA 0.865 54.928 54.000 0.104 0.000 0.828 406 D CB -0.440 40.429 40.800 0.115 0.000 0.967 406 D HN 0.559 nan 8.370 nan 0.000 0.464 407 E N 0.641 120.890 120.200 0.082 0.000 2.070 407 E HA -0.167 4.182 4.350 -0.002 0.000 0.197 407 E C 1.999 178.638 176.600 0.065 0.000 1.004 407 E CA 1.048 57.497 56.400 0.082 0.000 0.805 407 E CB 0.139 29.917 29.700 0.129 0.000 0.744 407 E HN 0.009 nan 8.360 nan 0.000 0.451 408 V N 1.080 121.036 119.914 0.069 0.000 2.358 408 V HA -0.233 3.885 4.120 -0.002 0.000 0.246 408 V C 2.415 178.524 176.094 0.024 0.000 1.047 408 V CA 1.401 63.724 62.300 0.037 0.000 1.035 408 V CB -0.385 31.456 31.823 0.030 0.000 0.658 408 V HN 0.333 nan 8.190 nan 0.000 0.452 409 L N -0.522 120.719 121.223 0.029 0.000 2.083 409 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 409 L C 2.554 179.439 176.870 0.025 0.000 1.083 409 L CA 1.605 56.458 54.840 0.022 0.000 0.752 409 L CB -0.604 41.469 42.059 0.023 0.000 0.899 409 L HN 0.278 nan 8.230 nan 0.000 0.433 410 K N 0.132 120.552 120.400 0.032 0.000 2.097 410 K HA -0.178 4.140 4.320 -0.002 0.000 0.206 410 K C 1.946 178.559 176.600 0.020 0.000 1.049 410 K CA 1.325 57.629 56.287 0.028 0.000 0.933 410 K CB -0.086 32.433 32.500 0.031 0.000 0.717 410 K HN 0.359 nan 8.250 nan 0.000 0.442 411 E N 0.745 120.957 120.200 0.019 0.000 2.204 411 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 411 E C 1.633 178.237 176.600 0.007 0.000 0.990 411 E CA 0.630 57.036 56.400 0.011 0.000 0.821 411 E CB 0.013 29.718 29.700 0.007 0.000 0.750 411 E HN 0.256 nan 8.360 nan 0.000 0.477 412 L N -0.506 120.722 121.223 0.009 0.000 2.610 412 L HA 0.048 4.387 4.340 -0.002 0.000 0.232 412 L C 1.451 178.327 176.870 0.011 0.000 1.149 412 L CA 0.524 55.369 54.840 0.008 0.000 0.872 412 L CB -0.043 42.022 42.059 0.009 0.000 0.992 412 L HN 0.343 nan 8.230 nan 0.000 0.447 413 G N -0.221 108.587 108.800 0.012 0.000 2.175 413 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.244 413 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.244 413 G C 0.308 175.217 174.900 0.016 0.000 0.982 413 G CA -0.362 44.746 45.100 0.013 0.000 0.641 413 G HN 0.173 nan 8.290 nan 0.000 0.527 414 L N 1.580 122.814 121.223 0.018 0.000 2.439 414 L HA 0.453 4.792 4.340 -0.002 0.000 0.269 414 L C 0.831 177.715 176.870 0.023 0.000 1.179 414 L CA 0.070 54.922 54.840 0.021 0.000 0.828 414 L CB 0.297 42.369 42.059 0.022 0.000 1.106 414 L HN 0.496 nan 8.230 nan 0.000 0.467 415 D N -0.549 119.865 120.400 0.024 0.000 2.387 415 D HA 0.130 4.768 4.640 -0.002 0.000 0.255 415 D C 0.239 176.557 176.300 0.030 0.000 1.081 415 D CA -0.637 53.377 54.000 0.024 0.000 0.994 415 D CB 0.899 41.711 40.800 0.020 0.000 1.127 415 D HN 0.353 nan 8.370 nan 0.000 0.513 416 D N -0.036 120.381 120.400 0.029 0.000 2.182 416 D HA -0.136 4.503 4.640 -0.002 0.000 0.201 416 D C 1.991 178.313 176.300 0.037 0.000 0.986 416 D CA 1.744 55.764 54.000 0.033 0.000 0.847 416 D CB -0.538 40.276 40.800 0.023 0.000 0.942 416 D HN 0.532 nan 8.370 nan 0.000 0.467 417 A N 0.661 123.498 122.820 0.029 0.000 1.898 417 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 417 A C 2.108 179.713 177.584 0.035 0.000 1.181 417 A CA 1.206 53.260 52.037 0.029 0.000 0.620 417 A CB -0.241 18.772 19.000 0.021 0.000 0.819 417 A HN -0.051 nan 8.150 nan 0.000 0.442 418 K N 0.126 120.546 120.400 0.034 0.000 2.025 418 K HA -0.008 4.310 4.320 -0.002 0.000 0.207 418 K C 1.810 178.436 176.600 0.044 0.000 1.049 418 K CA 1.349 57.656 56.287 0.033 0.000 0.933 418 K CB -0.590 31.926 32.500 0.027 0.000 0.714 418 K HN 0.574 nan 8.250 nan 0.000 0.438 419 I N 0.902 121.507 120.570 0.059 0.000 2.163 419 I HA -0.325 3.843 4.170 -0.002 0.000 0.243 419 I C 2.236 178.459 176.117 0.175 0.000 1.085 419 I CA 1.431 62.789 61.300 0.097 0.000 1.347 419 I CB -0.174 37.893 38.000 0.113 0.000 1.044 419 I HN 0.135 nan 8.210 nan 0.000 0.408 420 K N 0.318 120.798 120.400 0.134 0.000 2.097 420 K HA -0.243 4.076 4.320 -0.002 0.000 0.206 420 K C 2.091 178.759 176.600 0.113 0.000 1.049 420 K CA 1.455 57.816 56.287 0.124 0.000 0.933 420 K CB -0.164 32.369 32.500 0.056 0.000 0.717 420 K HN 0.342 nan 8.250 nan 0.000 0.442 421 E N 1.082 121.326 120.200 0.074 0.000 2.051 421 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 421 E C 1.981 178.609 176.600 0.047 0.000 0.991 421 E CA 0.896 57.327 56.400 0.052 0.000 0.799 421 E CB 0.024 29.745 29.700 0.035 0.000 0.748 421 E HN 0.225 nan 8.360 nan 0.000 0.449 422 L N 0.435 121.677 121.223 0.031 0.000 2.046 422 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 422 L C 2.732 179.574 176.870 -0.046 0.000 1.077 422 L CA 1.116 55.943 54.840 -0.023 0.000 0.747 422 L CB -0.657 41.361 42.059 -0.067 0.000 0.896 422 L HN 0.292 nan 8.230 nan 0.000 0.432 423 H N -0.310 118.767 119.070 0.011 0.000 2.321 423 H HA -0.112 4.442 4.556 -0.002 0.000 0.300 423 H C 2.283 177.616 175.328 0.007 0.000 1.087 423 H CA 1.596 57.649 56.048 0.008 0.000 1.319 423 H CB 0.019 29.785 29.762 0.006 0.000 1.379 423 H HN 0.374 nan 8.280 nan 0.000 0.501 424 A N 1.408 124.308 122.820 0.133 0.000 1.902 424 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 424 A C 2.204 179.816 177.584 0.047 0.000 1.181 424 A CA 1.423 53.504 52.037 0.073 0.000 0.623 424 A CB -0.287 18.746 19.000 0.055 0.000 0.818 424 A HN 0.306 nan 8.150 nan 0.000 0.443 425 K N -0.401 120.020 120.400 0.036 0.000 2.555 425 K HA -0.008 4.311 4.320 -0.002 0.000 0.193 425 K C -0.263 176.345 176.600 0.014 0.000 1.032 425 K CA 0.540 56.839 56.287 0.020 0.000 1.004 425 K CB -0.070 32.438 32.500 0.014 0.000 0.804 425 K HN 0.599 nan 8.250 nan 0.000 0.496 426 Q N -0.720 119.091 119.800 0.017 0.000 2.475 426 Q HA -0.192 4.147 4.340 -0.002 0.000 0.280 426 Q C 0.589 176.583 176.000 -0.010 0.000 1.234 426 Q CA 0.268 56.076 55.803 0.009 0.000 0.873 426 Q CB -2.180 26.568 28.738 0.016 0.000 1.256 426 Q HN 0.161 nan 8.270 nan 0.000 0.475 427 V N -1.249 118.647 119.914 -0.030 0.000 2.725 427 V HA -0.012 4.107 4.120 -0.002 0.000 0.247 427 V C 1.109 177.165 176.094 -0.063 0.000 1.058 427 V CA 1.482 63.762 62.300 -0.033 0.000 1.080 427 V CB 0.636 32.442 31.823 -0.028 0.000 0.713 427 V HN 0.448 nan 8.190 nan 0.000 0.465 428 V N 0.000 119.832 119.914 -0.137 0.000 2.409 428 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 428 V CA 0.000 62.186 62.300 -0.190 0.000 1.235 428 V CB 0.000 31.635 31.823 -0.314 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556