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 3oe1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYTVGTYLAE RLVQIGLKHH FAVAGDYNLV LLDNLLLNKN MEQVYCCNEL DATA SEQUENCE NCGFSAEGYA RAKGAAAAVV TYSVGALSAF DAIGGAYAEN LPVILISGAP DATA SEQUENCE NNNDHAAGHV LHHALGKTDY HYQLEMAKNI TAAAEAIYTP EEAPAKIDHV DATA SEQUENCE IKTALREKKP VYLEIACNIA SMPCAAPGPA SALFNDEASD EASLNAAVEE DATA SEQUENCE TLKFIANRDK VAVLVGSKLR AAGAEEAAVK FADALGGAVA TMAAAKSFFP DATA SEQUENCE EENPHYIGTS WGEVSYPGVE KTMKEADAVI ALAPVFNDYS TTGWTDIPDP DATA SEQUENCE KKLVLAEPRS VVVNGIRFPS VHLKDYLTRL AQKVSKKTGA LDFFKSLNAG DATA SEQUENCE ELKKAAPADP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IDVMIHDGPY NNIKNWDYAG LMEVFNGNGG DATA SEQUENCE YDSGAGKGLK AKTGGELAEA IKVALANTDG PTLIECFIGR EDCTEELVKW DATA SEQUENCE GKRVAAANSR KPVNK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.550 174.600 -0.083 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.244 63.200 0.073 0.000 0.593 3 Y N 1.832 122.160 120.300 0.045 0.000 2.354 3 Y HA 0.604 5.151 4.550 -0.005 0.000 0.322 3 Y C 1.304 177.243 175.900 0.065 0.000 1.253 3 Y CA -0.038 58.102 58.100 0.066 0.000 1.272 3 Y CB 1.166 39.697 38.460 0.118 0.000 1.255 3 Y HN 0.760 nan 8.280 nan 0.000 0.500 4 T N -3.128 111.558 114.554 0.220 0.000 2.940 4 T HA 0.369 4.716 4.350 -0.005 0.000 0.288 4 T C 0.771 175.569 174.700 0.162 0.000 1.045 4 T CA -0.783 61.400 62.100 0.139 0.000 1.018 4 T CB 0.941 69.853 68.868 0.074 0.000 1.151 4 T HN 0.321 nan 8.240 nan 0.000 0.529 5 V N 1.454 121.416 119.914 0.079 0.000 2.278 5 V HA -0.118 3.999 4.120 -0.005 0.000 0.251 5 V C 2.881 179.028 176.094 0.087 0.000 1.062 5 V CA 2.672 64.997 62.300 0.042 0.000 1.038 5 V CB -1.593 30.229 31.823 -0.002 0.000 0.646 5 V HN 1.108 nan 8.190 nan 0.000 0.447 6 G N 0.045 108.890 108.800 0.075 0.000 2.433 6 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.216 6 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.216 6 G C 1.772 176.728 174.900 0.093 0.000 1.186 6 G CA 1.695 46.832 45.100 0.063 0.000 0.779 6 G HN 0.591 nan 8.290 nan 0.000 0.543 7 T N -2.593 112.040 114.554 0.132 0.000 2.995 7 T HA -0.093 4.254 4.350 -0.005 0.000 0.269 7 T C 2.077 176.955 174.700 0.297 0.000 1.091 7 T CA 1.221 63.418 62.100 0.161 0.000 1.128 7 T CB -0.346 68.576 68.868 0.091 0.000 0.891 7 T HN 0.271 nan 8.240 nan 0.000 0.492 8 Y N 1.630 122.044 120.300 0.189 0.000 2.114 8 Y HA 0.052 4.599 4.550 -0.005 0.000 0.284 8 Y C 2.202 178.101 175.900 -0.001 0.000 1.143 8 Y CA 1.170 59.312 58.100 0.070 0.000 1.135 8 Y CB -0.708 37.754 38.460 0.002 0.000 0.980 8 Y HN 0.206 nan 8.280 nan 0.000 0.499 9 L N 0.710 122.095 121.223 0.271 0.000 2.013 9 L HA -0.199 4.138 4.340 -0.005 0.000 0.212 9 L C 2.452 179.325 176.870 0.005 0.000 1.073 9 L CA 2.291 57.199 54.840 0.114 0.000 0.753 9 L CB -1.453 40.633 42.059 0.045 0.000 0.890 9 L HN 0.300 nan 8.230 nan 0.000 0.432 10 A N -0.969 121.852 122.820 0.001 0.000 1.883 10 A HA -0.281 4.036 4.320 -0.005 0.000 0.217 10 A C 2.257 179.824 177.584 -0.028 0.000 1.186 10 A CA 1.903 53.914 52.037 -0.043 0.000 0.624 10 A CB -0.823 18.169 19.000 -0.014 0.000 0.822 10 A HN 0.529 nan 8.150 nan 0.000 0.444 11 E N -0.317 119.879 120.200 -0.006 0.000 2.058 11 E HA -0.173 4.174 4.350 -0.005 0.000 0.194 11 E C 2.256 178.792 176.600 -0.107 0.000 0.997 11 E CA 1.241 57.615 56.400 -0.044 0.000 0.801 11 E CB -0.151 29.502 29.700 -0.078 0.000 0.746 11 E HN 0.364 nan 8.360 nan 0.000 0.450 12 R N -0.052 120.356 120.500 -0.155 0.000 2.081 12 R HA -0.080 4.257 4.340 -0.005 0.000 0.235 12 R C 2.501 178.762 176.300 -0.065 0.000 1.131 12 R CA 0.948 56.971 56.100 -0.129 0.000 0.960 12 R CB -0.931 29.308 30.300 -0.101 0.000 0.856 12 R HN 0.325 nan 8.270 nan 0.000 0.436 13 L N 0.017 121.210 121.223 -0.049 0.000 2.017 13 L HA -0.154 4.183 4.340 -0.005 0.000 0.208 13 L C 2.492 179.366 176.870 0.007 0.000 1.073 13 L CA 1.067 55.893 54.840 -0.024 0.000 0.745 13 L CB -0.711 41.317 42.059 -0.051 0.000 0.894 13 L HN -0.070 nan 8.230 nan 0.000 0.432 14 V N -0.271 119.641 119.914 -0.004 0.000 2.324 14 V HA -0.354 3.763 4.120 -0.005 0.000 0.250 14 V C 2.513 178.626 176.094 0.031 0.000 1.060 14 V CA 1.858 64.165 62.300 0.012 0.000 1.042 14 V CB -0.619 31.203 31.823 -0.000 0.000 0.650 14 V HN 0.513 nan 8.190 nan 0.000 0.450 15 Q N -0.409 119.402 119.800 0.018 0.000 2.124 15 Q HA -0.150 4.187 4.340 -0.005 0.000 0.202 15 Q C 2.140 178.232 176.000 0.153 0.000 0.977 15 Q CA 1.978 57.813 55.803 0.054 0.000 0.850 15 Q CB -0.255 28.489 28.738 0.010 0.000 0.901 15 Q HN 0.885 nan 8.270 nan 0.000 0.429 16 I N -4.053 116.588 120.570 0.119 0.000 3.564 16 I HA 0.244 4.411 4.170 -0.005 0.000 0.294 16 I C 0.941 177.205 176.117 0.244 0.000 1.289 16 I CA 0.893 62.323 61.300 0.217 0.000 1.325 16 I CB 0.020 38.023 38.000 0.004 0.000 1.039 16 I HN 0.212 nan 8.210 nan 0.000 0.474 17 G N 1.291 110.184 108.800 0.155 0.000 2.184 17 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.206 17 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.206 17 G C -0.203 174.778 174.900 0.135 0.000 0.995 17 G CA -0.297 44.875 45.100 0.120 0.000 0.651 17 G HN 0.234 nan 8.290 nan 0.000 0.511 18 L N 0.690 122.004 121.223 0.152 0.000 2.453 18 L HA 0.458 4.795 4.340 -0.005 0.000 0.272 18 L C 1.400 178.348 176.870 0.129 0.000 1.182 18 L CA 0.512 55.478 54.840 0.210 0.000 0.858 18 L CB 0.979 43.129 42.059 0.151 0.000 1.120 18 L HN 0.005 nan 8.230 nan 0.000 0.474 19 K N 1.859 122.370 120.400 0.185 0.000 2.402 19 K HA 0.260 4.577 4.320 -0.005 0.000 0.204 19 K C -0.410 175.899 176.600 -0.484 0.000 1.056 19 K CA 0.013 56.248 56.287 -0.086 0.000 1.069 19 K CB 0.428 32.895 32.500 -0.055 0.000 0.888 19 K HN 0.623 nan 8.250 nan 0.000 0.546 20 H N -0.475 118.495 119.070 -0.167 0.000 2.985 20 H HA 0.392 4.944 4.556 -0.005 0.000 0.360 20 H C -0.438 174.562 175.328 -0.546 0.000 1.221 20 H CA -0.939 54.807 56.048 -0.504 0.000 1.121 20 H CB 1.334 30.610 29.762 -0.810 0.000 1.854 20 H HN 0.040 nan 8.280 nan 0.000 0.551 21 H N 0.061 118.818 119.070 -0.522 0.000 2.930 21 H HA 0.418 4.971 4.556 -0.005 0.000 0.371 21 H C -1.671 173.345 175.328 -0.521 0.000 1.169 21 H CA -0.853 54.940 56.048 -0.426 0.000 1.157 21 H CB 0.956 30.614 29.762 -0.173 0.000 1.789 21 H HN 0.345 nan 8.280 nan 0.000 0.547 22 F N 1.131 121.027 119.950 -0.090 0.000 2.399 22 F HA 0.726 5.250 4.527 -0.005 0.000 0.328 22 F C 0.465 176.290 175.800 0.040 0.000 1.084 22 F CA -0.203 57.751 58.000 -0.078 0.000 1.053 22 F CB 1.959 40.934 39.000 -0.042 0.000 1.209 22 F HN 0.885 nan 8.300 nan 0.000 0.502 23 A N 0.944 123.907 122.820 0.239 0.000 2.604 23 A HA 0.813 5.130 4.320 -0.005 0.000 0.295 23 A C -1.993 175.759 177.584 0.280 0.000 1.067 23 A CA -0.728 51.465 52.037 0.259 0.000 0.683 23 A CB 1.522 20.697 19.000 0.292 0.000 1.281 23 A HN 0.498 nan 8.150 nan 0.000 0.407 24 V N 1.108 121.140 119.914 0.197 0.000 2.525 24 V HA 0.678 4.795 4.120 -0.005 0.000 0.299 24 V C 0.604 176.759 176.094 0.102 0.000 1.034 24 V CA -0.221 62.161 62.300 0.137 0.000 0.863 24 V CB 1.294 33.169 31.823 0.088 0.000 0.999 24 V HN 1.560 nan 8.190 nan 0.000 0.423 25 A N 3.326 126.178 122.820 0.054 0.000 2.332 25 A HA 0.919 5.236 4.320 -0.005 0.000 0.258 25 A C 0.523 178.138 177.584 0.052 0.000 1.087 25 A CA 0.421 52.481 52.037 0.038 0.000 0.802 25 A CB 0.809 19.782 19.000 -0.044 0.000 1.042 25 A HN 1.552 nan 8.150 nan 0.000 0.489 26 G N -0.216 108.629 108.800 0.075 0.000 2.616 26 G HA2 0.435 4.392 3.960 -0.005 0.000 0.294 26 G HA3 0.435 4.392 3.960 -0.005 0.000 0.294 26 G C -0.095 174.862 174.900 0.096 0.000 1.489 26 G CA 0.286 45.451 45.100 0.109 0.000 0.836 26 G HN 0.732 nan 8.290 nan 0.000 0.527 27 D N -0.246 120.177 120.400 0.038 0.000 2.221 27 D HA -0.201 4.436 4.640 -0.005 0.000 0.204 27 D C 1.228 177.540 176.300 0.020 0.000 0.982 27 D CA 1.341 55.319 54.000 -0.037 0.000 0.857 27 D CB -0.143 40.562 40.800 -0.158 0.000 0.934 27 D HN 0.360 nan 8.370 nan 0.000 0.475 28 Y N 0.974 121.373 120.300 0.165 0.000 2.571 28 Y HA 0.003 4.552 4.550 -0.002 0.000 0.294 28 Y C 1.443 177.397 175.900 0.089 0.000 1.141 28 Y CA 1.142 59.315 58.100 0.121 0.000 1.308 28 Y CB -0.457 38.092 38.460 0.149 0.000 1.002 28 Y HN 0.265 nan 8.280 nan 0.000 0.551 29 N N -1.626 117.205 118.700 0.218 0.000 2.143 29 N HA 0.043 4.780 4.740 -0.005 0.000 0.222 29 N C 0.902 176.475 175.510 0.106 0.000 1.264 29 N CA 0.165 53.305 53.050 0.149 0.000 0.897 29 N CB -0.864 37.709 38.487 0.143 0.000 1.092 29 N HN 0.212 nan 8.380 nan 0.000 0.516 30 L N -0.060 121.215 121.223 0.087 0.000 2.012 30 L HA -0.083 4.254 4.340 -0.005 0.000 0.210 30 L C 1.827 178.731 176.870 0.055 0.000 1.073 30 L CA 1.192 56.066 54.840 0.057 0.000 0.748 30 L CB -0.497 41.579 42.059 0.028 0.000 0.891 30 L HN 0.053 nan 8.230 nan 0.000 0.431 31 V N -0.136 119.811 119.914 0.055 0.000 2.427 31 V HA -0.258 3.859 4.120 -0.005 0.000 0.248 31 V C 2.379 178.504 176.094 0.052 0.000 1.051 31 V CA 1.355 63.684 62.300 0.047 0.000 1.048 31 V CB -0.399 31.450 31.823 0.043 0.000 0.666 31 V HN 0.309 nan 8.190 nan 0.000 0.456 32 L N -0.141 121.118 121.223 0.060 0.000 2.017 32 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 32 L C 2.209 179.117 176.870 0.063 0.000 1.073 32 L CA 1.876 56.748 54.840 0.054 0.000 0.745 32 L CB -0.613 41.478 42.059 0.054 0.000 0.894 32 L HN 0.196 nan 8.230 nan 0.000 0.432 33 L N -0.683 120.594 121.223 0.090 0.000 2.042 33 L HA -0.250 4.087 4.340 -0.005 0.000 0.210 33 L C 2.337 179.274 176.870 0.112 0.000 1.076 33 L CA 1.466 56.384 54.840 0.130 0.000 0.749 33 L CB -0.974 41.178 42.059 0.155 0.000 0.893 33 L HN 0.306 nan 8.230 nan 0.000 0.432 34 D N 0.156 120.602 120.400 0.078 0.000 2.106 34 D HA -0.205 4.432 4.640 -0.005 0.000 0.191 34 D C 1.973 178.303 176.300 0.050 0.000 0.997 34 D CA 1.263 55.299 54.000 0.059 0.000 0.834 34 D CB -0.390 40.434 40.800 0.040 0.000 0.956 34 D HN 0.323 nan 8.370 nan 0.000 0.448 35 N N 0.297 119.022 118.700 0.042 0.000 2.166 35 N HA -0.101 4.636 4.740 -0.005 0.000 0.186 35 N C 2.123 177.650 175.510 0.028 0.000 1.019 35 N CA 0.485 53.553 53.050 0.031 0.000 0.856 35 N CB -0.130 38.377 38.487 0.033 0.000 0.993 35 N HN 0.232 nan 8.380 nan 0.000 0.426 36 L N 0.960 122.202 121.223 0.031 0.000 2.083 36 L HA -0.111 4.226 4.340 -0.005 0.000 0.209 36 L C 2.175 179.090 176.870 0.075 0.000 1.083 36 L CA 0.723 55.567 54.840 0.007 0.000 0.752 36 L CB -0.305 41.724 42.059 -0.050 0.000 0.899 36 L HN 0.127 nan 8.230 nan 0.000 0.433 37 L N -0.702 120.576 121.223 0.092 0.000 2.376 37 L HA -0.167 4.170 4.340 -0.005 0.000 0.219 37 L C 2.308 179.200 176.870 0.036 0.000 1.133 37 L CA 0.583 55.469 54.840 0.077 0.000 0.816 37 L CB -0.266 41.840 42.059 0.079 0.000 0.933 37 L HN 0.270 nan 8.230 nan 0.000 0.449 38 L N -0.577 120.660 121.223 0.023 0.000 2.201 38 L HA -0.129 4.208 4.340 -0.005 0.000 0.212 38 L C 1.150 178.014 176.870 -0.009 0.000 1.105 38 L CA 0.467 55.307 54.840 -0.001 0.000 0.775 38 L CB -0.401 41.650 42.059 -0.014 0.000 0.913 38 L HN 0.306 nan 8.230 nan 0.000 0.440 39 N N 0.726 119.427 118.700 0.001 0.000 2.437 39 N HA 0.031 4.768 4.740 -0.005 0.000 0.243 39 N C 0.422 175.928 175.510 -0.006 0.000 1.041 39 N CA 0.036 53.084 53.050 -0.003 0.000 0.940 39 N CB 1.332 39.823 38.487 0.005 0.000 1.133 39 N HN -0.063 nan 8.380 nan 0.000 0.506 40 K N 1.641 122.030 120.400 -0.018 0.000 2.487 40 K HA 0.166 4.483 4.320 -0.005 0.000 0.192 40 K C 0.733 177.307 176.600 -0.044 0.000 1.027 40 K CA 0.218 56.487 56.287 -0.029 0.000 1.054 40 K CB 0.226 32.710 32.500 -0.027 0.000 0.824 40 K HN 0.441 nan 8.250 nan 0.000 0.510 41 N N 0.164 118.841 118.700 -0.037 0.000 2.521 41 N HA -0.009 4.727 4.740 -0.005 0.000 0.188 41 N C -0.200 175.265 175.510 -0.074 0.000 1.146 41 N CA 0.437 53.459 53.050 -0.047 0.000 0.893 41 N CB 0.182 38.653 38.487 -0.028 0.000 0.975 41 N HN 0.256 nan 8.380 nan 0.000 0.451 42 M N 0.161 119.713 119.600 -0.079 0.000 2.433 42 M HA 0.237 4.714 4.480 -0.005 0.000 0.290 42 M C -1.464 174.736 176.300 -0.166 0.000 1.173 42 M CA -0.519 54.713 55.300 -0.115 0.000 0.905 42 M CB 2.508 35.111 32.600 0.005 0.000 1.692 42 M HN -0.185 nan 8.290 nan 0.000 0.462 43 E N 2.062 122.067 120.200 -0.326 0.000 2.214 43 E HA 0.274 4.621 4.350 -0.005 0.000 0.274 43 E C -1.404 174.879 176.600 -0.528 0.000 0.977 43 E CA -0.644 55.551 56.400 -0.343 0.000 0.827 43 E CB 2.053 31.555 29.700 -0.330 0.000 1.130 43 E HN 0.525 nan 8.360 nan 0.000 0.394 44 Q N 2.357 121.817 119.800 -0.566 0.000 2.398 44 Q HA 0.290 4.627 4.340 -0.005 0.000 0.251 44 Q C -1.435 173.981 176.000 -0.972 0.000 0.999 44 Q CA -0.507 54.751 55.803 -0.907 0.000 0.874 44 Q CB 1.001 29.408 28.738 -0.552 0.000 1.215 44 Q HN 0.263 nan 8.270 nan 0.000 0.470 45 V N 5.313 124.683 119.914 -0.907 0.000 2.394 45 V HA 0.305 4.422 4.120 -0.005 0.000 0.282 45 V C -0.794 175.038 176.094 -0.436 0.000 1.031 45 V CA -0.626 61.283 62.300 -0.651 0.000 0.881 45 V CB 0.448 31.941 31.823 -0.550 0.000 0.982 45 V HN 0.626 nan 8.190 nan 0.000 0.451 46 Y N 2.591 122.928 120.300 0.062 0.000 2.352 46 Y HA 0.620 5.167 4.550 -0.006 0.000 0.326 46 Y C 0.503 176.483 175.900 0.134 0.000 1.166 46 Y CA -0.875 57.275 58.100 0.083 0.000 1.182 46 Y CB 1.209 39.687 38.460 0.031 0.000 1.216 46 Y HN 0.555 nan 8.280 nan 0.000 0.474 47 C N 0.502 119.968 119.300 0.276 0.000 2.667 47 C HA 0.336 4.793 4.460 -0.005 0.000 0.323 47 C C 1.531 176.567 174.990 0.076 0.000 1.214 47 C CA -0.804 58.312 59.018 0.164 0.000 1.721 47 C CB 1.359 29.213 27.740 0.190 0.000 2.275 47 C HN 1.120 nan 8.230 nan 0.000 0.491 48 C N 1.659 120.960 119.300 0.002 0.000 2.436 48 C HA -0.045 4.412 4.460 -0.005 0.000 0.277 48 C C 1.053 176.047 174.990 0.008 0.000 1.241 48 C CA 1.214 60.220 59.018 -0.020 0.000 1.721 48 C CB -1.526 26.175 27.740 -0.066 0.000 2.043 48 C HN 1.006 nan 8.230 nan 0.000 0.472 49 N N -0.611 118.099 118.700 0.017 0.000 2.697 49 N HA 0.282 5.019 4.740 -0.005 0.000 0.272 49 N C -0.393 175.129 175.510 0.020 0.000 1.381 49 N CA -0.597 52.465 53.050 0.020 0.000 0.797 49 N CB 0.479 38.979 38.487 0.021 0.000 1.523 49 N HN -0.072 nan 8.380 nan 0.000 0.518 50 E N -0.514 119.687 120.200 0.002 0.000 2.216 50 E HA 0.080 4.426 4.350 -0.005 0.000 0.192 50 E C 1.331 177.897 176.600 -0.057 0.000 0.988 50 E CA 0.294 56.684 56.400 -0.017 0.000 0.834 50 E CB -0.145 29.531 29.700 -0.040 0.000 0.772 50 E HN 0.523 nan 8.360 nan 0.000 0.479 51 L N 0.990 122.179 121.223 -0.058 0.000 2.027 51 L HA -0.128 4.209 4.340 -0.005 0.000 0.206 51 L C 1.299 178.081 176.870 -0.147 0.000 1.074 51 L CA 1.746 56.502 54.840 -0.140 0.000 0.745 51 L CB -0.470 41.568 42.059 -0.034 0.000 0.898 51 L HN 0.020 nan 8.230 nan 0.000 0.433 52 N N -0.923 117.782 118.700 0.008 0.000 2.166 52 N HA -0.219 4.518 4.740 -0.005 0.000 0.186 52 N C 2.060 177.594 175.510 0.041 0.000 1.019 52 N CA 1.511 54.607 53.050 0.078 0.000 0.856 52 N CB -1.236 37.289 38.487 0.063 0.000 0.993 52 N HN 0.552 nan 8.380 nan 0.000 0.426 53 C N 0.588 119.901 119.300 0.021 0.000 2.413 53 C HA -0.002 4.455 4.460 -0.005 0.000 0.277 53 C C 2.695 177.659 174.990 -0.044 0.000 1.265 53 C CA 1.302 60.341 59.018 0.035 0.000 1.752 53 C CB -1.350 26.439 27.740 0.082 0.000 1.998 53 C HN 0.522 nan 8.230 nan 0.000 0.489 54 G N -1.030 107.715 108.800 -0.093 0.000 2.394 54 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.215 54 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.215 54 G C 1.299 176.144 174.900 -0.091 0.000 1.165 54 G CA 0.628 45.646 45.100 -0.137 0.000 0.784 54 G HN 0.472 nan 8.290 nan 0.000 0.535 55 F N 1.843 121.786 119.950 -0.010 0.000 2.325 55 F HA 0.077 4.601 4.527 -0.005 0.000 0.299 55 F C 2.941 178.675 175.800 -0.111 0.000 1.090 55 F CA 0.654 58.661 58.000 0.012 0.000 1.392 55 F CB -0.410 38.606 39.000 0.027 0.000 1.053 55 F HN 0.079 nan 8.300 nan 0.000 0.521 56 S N 0.044 115.708 115.700 -0.060 0.000 2.368 56 S HA -0.141 4.326 4.470 -0.005 0.000 0.224 56 S C 2.424 176.577 174.600 -0.744 0.000 1.029 56 S CA 1.027 58.983 58.200 -0.406 0.000 0.988 56 S CB -0.635 62.267 63.200 -0.498 0.000 0.838 56 S HN 0.340 nan 8.310 nan 0.000 0.462 57 A N 1.570 124.022 122.820 -0.614 0.000 1.933 57 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 57 A C 2.098 179.697 177.584 0.025 0.000 1.175 57 A CA 1.419 53.291 52.037 -0.276 0.000 0.628 57 A CB -0.510 18.471 19.000 -0.031 0.000 0.814 57 A HN 0.441 nan 8.150 nan 0.000 0.444 58 E N -0.102 120.152 120.200 0.091 0.000 2.038 58 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 58 E C 2.210 178.957 176.600 0.244 0.000 1.000 58 E CA 1.440 57.978 56.400 0.229 0.000 0.803 58 E CB -0.557 29.395 29.700 0.420 0.000 0.750 58 E HN 0.488 nan 8.360 nan 0.000 0.448 59 G N -0.089 108.821 108.800 0.183 0.000 2.440 59 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.218 59 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.218 59 G C 1.565 176.589 174.900 0.207 0.000 1.154 59 G CA 1.004 46.217 45.100 0.188 0.000 0.767 59 G HN 0.386 nan 8.290 nan 0.000 0.552 60 Y N 1.925 122.218 120.300 -0.012 0.000 2.207 60 Y HA -0.078 4.469 4.550 -0.006 0.000 0.287 60 Y C 2.938 178.861 175.900 0.040 0.000 1.156 60 Y CA 1.509 59.613 58.100 0.007 0.000 1.182 60 Y CB -0.208 38.332 38.460 0.133 0.000 0.979 60 Y HN 0.256 nan 8.280 nan 0.000 0.521 61 A N 0.094 123.049 122.820 0.225 0.000 2.015 61 A HA -0.161 4.156 4.320 -0.005 0.000 0.219 61 A C 2.222 179.857 177.584 0.086 0.000 1.163 61 A CA 1.550 53.677 52.037 0.150 0.000 0.646 61 A CB -0.496 18.604 19.000 0.167 0.000 0.806 61 A HN 0.532 nan 8.150 nan 0.000 0.448 62 R N -0.710 119.878 120.500 0.147 0.000 2.115 62 R HA 0.047 4.384 4.340 -0.005 0.000 0.226 62 R C 2.320 178.684 176.300 0.106 0.000 1.100 62 R CA 1.039 57.262 56.100 0.206 0.000 0.980 62 R CB -0.277 30.251 30.300 0.380 0.000 0.875 62 R HN 0.490 nan 8.270 nan 0.000 0.445 63 A N 0.884 123.607 122.820 -0.162 0.000 1.975 63 A HA -0.035 4.282 4.320 -0.005 0.000 0.215 63 A C 1.522 178.880 177.584 -0.377 0.000 1.170 63 A CA 0.993 52.703 52.037 -0.545 0.000 0.656 63 A CB 0.216 18.599 19.000 -1.029 0.000 0.821 63 A HN 0.106 nan 8.150 nan 0.000 0.449 64 K N -2.585 117.618 120.400 -0.328 0.000 2.481 64 K HA 0.291 4.608 4.320 -0.005 0.000 0.210 64 K C 0.963 177.514 176.600 -0.082 0.000 1.161 64 K CA 0.591 56.724 56.287 -0.257 0.000 1.023 64 K CB 1.120 33.360 32.500 -0.434 0.000 0.971 64 K HN 0.599 nan 8.250 nan 0.000 0.577 65 G N 1.581 110.361 108.800 -0.033 0.000 2.241 65 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.244 65 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.244 65 G C 0.130 175.070 174.900 0.066 0.000 0.998 65 G CA 0.089 45.202 45.100 0.022 0.000 0.621 65 G HN 0.604 nan 8.290 nan 0.000 0.519 66 A N -1.299 121.585 122.820 0.108 0.000 2.586 66 A HA 1.153 5.470 4.320 -0.005 0.000 0.290 66 A C -0.290 177.459 177.584 0.276 0.000 1.086 66 A CA 0.803 52.929 52.037 0.149 0.000 0.665 66 A CB 0.753 19.824 19.000 0.118 0.000 1.279 66 A HN 2.283 nan 8.150 nan 0.000 0.423 67 A N -0.949 122.014 122.820 0.240 0.000 2.540 67 A HA 1.047 5.364 4.320 -0.005 0.000 0.291 67 A C -0.798 176.888 177.584 0.169 0.000 1.083 67 A CA 0.044 52.252 52.037 0.285 0.000 0.650 67 A CB 0.451 19.667 19.000 0.359 0.000 1.292 67 A HN 2.710 nan 8.150 nan 0.000 0.435 68 A N -0.673 122.250 122.820 0.172 0.000 2.517 68 A HA 0.931 5.248 4.320 -0.005 0.000 0.297 68 A C -0.481 177.225 177.584 0.203 0.000 1.050 68 A CA 0.210 52.329 52.037 0.138 0.000 0.694 68 A CB 1.127 20.173 19.000 0.077 0.000 1.277 68 A HN 2.550 nan 8.150 nan 0.000 0.400 69 A N 1.176 124.090 122.820 0.156 0.000 2.365 69 A HA 0.777 5.094 4.320 -0.005 0.000 0.318 69 A C -0.925 176.736 177.584 0.129 0.000 1.091 69 A CA -0.536 51.606 52.037 0.176 0.000 0.763 69 A CB 1.417 20.493 19.000 0.127 0.000 1.248 69 A HN 1.438 nan 8.150 nan 0.000 0.442 70 V N 2.759 122.765 119.914 0.154 0.000 2.448 70 V HA 0.630 4.747 4.120 -0.005 0.000 0.295 70 V C 0.082 176.246 176.094 0.115 0.000 1.025 70 V CA -0.401 61.970 62.300 0.119 0.000 0.859 70 V CB 1.030 32.938 31.823 0.141 0.000 0.988 70 V HN 1.098 nan 8.190 nan 0.000 0.431 71 V N 1.426 121.389 119.914 0.082 0.000 3.155 71 V HA 0.771 4.888 4.120 -0.005 0.000 0.313 71 V C -0.157 175.991 176.094 0.090 0.000 1.162 71 V CA -0.622 61.719 62.300 0.069 0.000 1.048 71 V CB 1.959 33.793 31.823 0.018 0.000 1.092 71 V HN 0.694 nan 8.190 nan 0.000 0.447 72 T N -0.031 114.580 114.554 0.096 0.000 2.902 72 T HA 0.465 4.812 4.350 -0.005 0.000 0.280 72 T C -0.826 173.977 174.700 0.171 0.000 0.992 72 T CA -0.161 62.052 62.100 0.188 0.000 1.015 72 T CB 0.602 69.605 68.868 0.225 0.000 1.044 72 T HN 0.740 nan 8.240 nan 0.000 0.520 73 Y N 3.037 123.425 120.300 0.146 0.000 2.717 73 Y HA 0.235 4.781 4.550 -0.006 0.000 0.330 73 Y C 1.588 177.499 175.900 0.018 0.000 1.217 73 Y CA 1.790 59.893 58.100 0.005 0.000 1.506 73 Y CB -0.095 38.209 38.460 -0.261 0.000 1.268 73 Y HN 0.968 nan 8.280 nan 0.000 0.561 74 S N 1.824 117.205 115.700 -0.530 0.000 4.112 74 S HA -0.331 4.135 4.470 -0.005 0.000 0.265 74 S C 1.494 175.968 174.600 -0.209 0.000 1.845 74 S CA 2.623 60.593 58.200 -0.383 0.000 4.199 74 S CB -1.887 61.237 63.200 -0.126 0.000 0.291 74 S HN 1.414 nan 8.310 nan 0.000 0.455 75 V N 1.133 120.952 119.914 -0.158 0.000 2.469 75 V HA 0.166 4.283 4.120 -0.005 0.000 0.251 75 V C 2.331 178.328 176.094 -0.161 0.000 1.064 75 V CA 2.747 64.943 62.300 -0.173 0.000 1.066 75 V CB -1.580 30.061 31.823 -0.304 0.000 0.667 75 V HN 0.920 nan 8.190 nan 0.000 0.461 76 G N -0.439 108.266 108.800 -0.159 0.000 2.408 76 G HA2 0.111 4.068 3.960 -0.005 0.000 0.213 76 G HA3 0.111 4.068 3.960 -0.005 0.000 0.213 76 G C 1.697 176.485 174.900 -0.186 0.000 1.177 76 G CA 0.830 45.858 45.100 -0.119 0.000 0.802 76 G HN 0.830 nan 8.290 nan 0.000 0.533 77 A N 0.284 122.933 122.820 -0.285 0.000 1.929 77 A HA 0.180 4.497 4.320 -0.005 0.000 0.216 77 A C 2.319 179.350 177.584 -0.922 0.000 1.176 77 A CA 1.081 52.817 52.037 -0.502 0.000 0.628 77 A CB -0.358 18.348 19.000 -0.490 0.000 0.816 77 A HN 0.273 nan 8.150 nan 0.000 0.444 78 L N 0.702 121.498 121.223 -0.711 0.000 2.046 78 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 78 L C 3.007 179.721 176.870 -0.259 0.000 1.077 78 L CA 2.379 56.866 54.840 -0.589 0.000 0.747 78 L CB -0.625 41.306 42.059 -0.213 0.000 0.896 78 L HN 0.589 nan 8.230 nan 0.000 0.432 79 S N -1.179 114.418 115.700 -0.172 0.000 2.387 79 S HA -0.073 4.394 4.470 -0.005 0.000 0.226 79 S C 2.137 176.696 174.600 -0.068 0.000 1.026 79 S CA 0.640 58.806 58.200 -0.056 0.000 0.972 79 S CB -0.642 62.537 63.200 -0.035 0.000 0.814 79 S HN 0.293 nan 8.310 nan 0.000 0.477 80 A N 1.137 123.875 122.820 -0.136 0.000 2.019 80 A HA 0.127 4.444 4.320 -0.005 0.000 0.219 80 A C 1.905 179.509 177.584 0.033 0.000 1.164 80 A CA 1.028 53.005 52.037 -0.100 0.000 0.644 80 A CB -1.217 17.731 19.000 -0.087 0.000 0.805 80 A HN 0.642 nan 8.150 nan 0.000 0.449 81 F N -0.287 119.646 119.950 -0.028 0.000 2.154 81 F HA -0.263 4.266 4.527 0.004 0.000 0.301 81 F C 2.382 178.183 175.800 0.002 0.000 1.087 81 F CA 0.918 58.908 58.000 -0.018 0.000 1.274 81 F CB -0.089 38.908 39.000 -0.005 0.000 1.009 81 F HN 0.295 nan 8.300 nan 0.000 0.485 82 D N 0.643 121.185 120.400 0.236 0.000 2.117 82 D HA -0.159 4.478 4.640 -0.005 0.000 0.197 82 D C 2.181 178.577 176.300 0.159 0.000 0.987 82 D CA 1.359 55.550 54.000 0.318 0.000 0.829 82 D CB -0.133 40.861 40.800 0.323 0.000 0.961 82 D HN 0.206 nan 8.370 nan 0.000 0.460 83 A N 0.622 123.293 122.820 -0.248 0.000 1.930 83 A HA -0.091 4.226 4.320 -0.005 0.000 0.217 83 A C 2.286 179.742 177.584 -0.214 0.000 1.175 83 A CA 0.742 52.443 52.037 -0.560 0.000 0.627 83 A CB -0.433 18.019 19.000 -0.913 0.000 0.815 83 A HN 0.250 nan 8.150 nan 0.000 0.443 84 I N 0.217 120.725 120.570 -0.104 0.000 2.179 84 I HA -0.183 3.984 4.170 -0.005 0.000 0.242 84 I C 2.724 178.726 176.117 -0.191 0.000 1.088 84 I CA 1.480 62.746 61.300 -0.056 0.000 1.357 84 I CB -2.002 36.043 38.000 0.076 0.000 1.051 84 I HN 0.343 nan 8.210 nan 0.000 0.409 85 G N 0.815 109.440 108.800 -0.291 0.000 2.505 85 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.220 85 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.220 85 G C 1.758 175.857 174.900 -1.336 0.000 1.145 85 G CA 1.068 45.777 45.100 -0.651 0.000 0.761 85 G HN 0.490 nan 8.290 nan 0.000 0.571 86 G N 1.017 108.901 108.800 -1.525 0.000 2.440 86 G HA2 0.029 3.986 3.960 -0.005 0.000 0.218 86 G HA3 0.029 3.986 3.960 -0.005 0.000 0.218 86 G C 2.042 176.681 174.900 -0.436 0.000 1.154 86 G CA 1.516 45.790 45.100 -1.378 0.000 0.767 86 G HN 0.708 nan 8.290 nan 0.000 0.552 87 A N -0.494 122.202 122.820 -0.206 0.000 2.015 87 A HA 0.032 4.349 4.320 -0.005 0.000 0.219 87 A C 2.150 179.696 177.584 -0.065 0.000 1.163 87 A CA 1.519 53.526 52.037 -0.051 0.000 0.646 87 A CB -0.513 18.495 19.000 0.013 0.000 0.806 87 A HN 0.464 nan 8.150 nan 0.000 0.448 88 Y N 0.331 120.500 120.300 -0.219 0.000 2.163 88 Y HA -0.025 4.527 4.550 0.004 0.000 0.288 88 Y C 2.644 178.470 175.900 -0.124 0.000 1.136 88 Y CA 1.305 59.309 58.100 -0.160 0.000 1.147 88 Y CB -0.348 38.003 38.460 -0.183 0.000 0.987 88 Y HN 0.296 nan 8.280 nan 0.000 0.509 89 A N -0.339 122.492 122.820 0.019 0.000 2.067 89 A HA -0.098 4.219 4.320 -0.005 0.000 0.219 89 A C 1.705 179.302 177.584 0.022 0.000 1.158 89 A CA 1.690 53.781 52.037 0.090 0.000 0.661 89 A CB -0.312 18.832 19.000 0.240 0.000 0.801 89 A HN 0.500 nan 8.150 nan 0.000 0.452 90 E N -0.068 120.114 120.200 -0.030 0.000 2.501 90 E HA 0.053 4.400 4.350 -0.005 0.000 0.201 90 E C -0.518 176.069 176.600 -0.023 0.000 1.016 90 E CA -0.190 56.201 56.400 -0.016 0.000 0.920 90 E CB -0.108 29.586 29.700 -0.009 0.000 1.023 90 E HN 0.602 nan 8.360 nan 0.000 0.474 91 N N 0.758 119.407 118.700 -0.086 0.000 2.758 91 N HA -0.192 4.545 4.740 -0.005 0.000 0.248 91 N C -0.735 174.739 175.510 -0.060 0.000 1.076 91 N CA 0.542 53.523 53.050 -0.115 0.000 0.696 91 N CB -1.568 36.865 38.487 -0.090 0.000 0.979 91 N HN 0.185 nan 8.380 nan 0.000 0.550 92 L N 0.351 121.553 121.223 -0.036 0.000 2.333 92 L HA 0.444 4.781 4.340 -0.005 0.000 0.280 92 L C -2.115 174.760 176.870 0.007 0.000 1.004 92 L CA -1.786 53.063 54.840 0.015 0.000 0.820 92 L CB 1.882 43.984 42.059 0.072 0.000 1.247 92 L HN -0.244 nan 8.230 nan 0.000 0.416 93 P HA 0.095 nan 4.420 nan 0.000 0.252 93 P C -0.669 176.660 177.300 0.049 0.000 1.727 93 P CA -0.041 63.067 63.100 0.013 0.000 1.134 93 P CB 0.222 31.923 31.700 0.003 0.000 1.876 94 V N 4.831 124.779 119.914 0.056 0.000 2.439 94 V HA 0.282 4.399 4.120 -0.005 0.000 0.282 94 V C 0.661 176.795 176.094 0.067 0.000 1.039 94 V CA -0.512 61.836 62.300 0.078 0.000 0.913 94 V CB 1.352 33.225 31.823 0.084 0.000 0.983 94 V HN 0.287 nan 8.190 nan 0.000 0.460 95 I N 5.815 126.425 120.570 0.066 0.000 2.297 95 I HA 0.283 4.450 4.170 -0.005 0.000 0.291 95 I C -0.381 175.770 176.117 0.056 0.000 1.033 95 I CA -0.369 60.959 61.300 0.046 0.000 1.253 95 I CB 1.241 39.252 38.000 0.019 0.000 1.396 95 I HN 0.404 nan 8.210 nan 0.000 0.476 96 L N 9.027 130.293 121.223 0.071 0.000 2.260 96 L HA 0.504 4.841 4.340 -0.005 0.000 0.289 96 L C -0.613 176.242 176.870 -0.025 0.000 1.057 96 L CA 0.085 54.972 54.840 0.078 0.000 0.811 96 L CB 0.522 42.695 42.059 0.191 0.000 1.184 96 L HN 0.381 nan 8.230 nan 0.000 0.429 97 I N 4.244 124.793 120.570 -0.036 0.000 2.362 97 I HA 0.385 4.552 4.170 -0.005 0.000 0.289 97 I C 0.192 176.270 176.117 -0.064 0.000 0.994 97 I CA 0.001 61.237 61.300 -0.107 0.000 1.158 97 I CB 1.686 39.645 38.000 -0.068 0.000 1.315 97 I HN 0.586 nan 8.210 nan 0.000 0.451 98 S N 4.005 119.630 115.700 -0.124 0.000 2.525 98 S HA 0.756 5.223 4.470 -0.005 0.000 0.290 98 S C 0.266 174.888 174.600 0.037 0.000 1.152 98 S CA -0.606 57.594 58.200 -0.001 0.000 1.072 98 S CB 1.034 64.271 63.200 0.062 0.000 1.027 98 S HN 0.783 nan 8.310 nan 0.000 0.500 99 G N 1.876 110.743 108.800 0.110 0.000 2.606 99 G HA2 0.591 4.548 3.960 -0.005 0.000 0.252 99 G HA3 0.591 4.548 3.960 -0.005 0.000 0.252 99 G C -0.280 174.687 174.900 0.111 0.000 1.206 99 G CA 0.060 45.240 45.100 0.134 0.000 0.861 99 G HN 1.131 nan 8.290 nan 0.000 0.561 100 A N 1.470 124.264 122.820 -0.043 0.000 2.593 100 A HA 0.881 5.198 4.320 -0.005 0.000 0.290 100 A C -2.896 174.344 177.584 -0.572 0.000 1.126 100 A CA -1.379 50.436 52.037 -0.370 0.000 0.695 100 A CB 1.303 20.228 19.000 -0.124 0.000 1.290 100 A HN 0.507 nan 8.150 nan 0.000 0.414 101 P HA -0.019 nan 4.420 nan 0.000 0.267 101 P C -0.292 176.889 177.300 -0.198 0.000 1.201 101 P CA -0.176 62.520 63.100 -0.674 0.000 0.775 101 P CB 0.328 31.449 31.700 -0.965 0.000 0.854 102 N N 2.947 121.608 118.700 -0.065 0.000 2.356 102 N HA -0.109 4.628 4.740 -0.005 0.000 0.252 102 N C 1.128 176.660 175.510 0.036 0.000 1.241 102 N CA 0.168 53.229 53.050 0.018 0.000 0.861 102 N CB 0.298 38.807 38.487 0.036 0.000 1.075 102 N HN 0.371 nan 8.380 nan 0.000 0.461 103 N N 3.757 122.517 118.700 0.100 0.000 2.453 103 N HA -0.148 4.589 4.740 -0.005 0.000 0.183 103 N C 0.359 175.952 175.510 0.137 0.000 1.041 103 N CA 1.011 54.157 53.050 0.160 0.000 0.900 103 N CB -0.318 38.230 38.487 0.103 0.000 0.961 103 N HN 0.478 nan 8.380 nan 0.000 0.443 104 N N 0.712 119.458 118.700 0.077 0.000 2.512 104 N HA -0.061 4.675 4.740 -0.005 0.000 0.183 104 N C 0.006 175.537 175.510 0.035 0.000 1.073 104 N CA 0.598 53.681 53.050 0.055 0.000 0.911 104 N CB -0.008 38.516 38.487 0.062 0.000 0.964 104 N HN 0.354 nan 8.380 nan 0.000 0.447 105 D N -0.087 120.316 120.400 0.004 0.000 2.340 105 D HA 0.004 4.641 4.640 -0.005 0.000 0.220 105 D C 0.151 176.350 176.300 -0.168 0.000 1.039 105 D CA 0.337 54.307 54.000 -0.050 0.000 0.866 105 D CB 0.146 40.867 40.800 -0.132 0.000 0.913 105 D HN 0.316 nan 8.370 nan 0.000 0.523 106 H N 0.354 119.385 119.070 -0.064 0.000 2.502 106 H HA 0.362 4.914 4.556 -0.007 0.000 0.327 106 H C 0.931 176.219 175.328 -0.066 0.000 1.099 106 H CA -0.243 55.779 56.048 -0.043 0.000 1.323 106 H CB 1.620 31.279 29.762 -0.171 0.000 1.450 106 H HN -0.055 nan 8.280 nan 0.000 0.502 107 A N 2.250 125.112 122.820 0.070 0.000 2.745 107 A HA -0.206 4.111 4.320 -0.005 0.000 0.296 107 A C 1.182 178.729 177.584 -0.063 0.000 1.500 107 A CA 1.100 53.142 52.037 0.008 0.000 0.766 107 A CB -1.866 17.137 19.000 0.005 0.000 1.030 107 A HN 0.853 nan 8.150 nan 0.000 0.489 108 A N -1.380 121.360 122.820 -0.132 0.000 2.498 108 A HA 0.601 4.918 4.320 -0.005 0.000 0.238 108 A C 2.146 179.551 177.584 -0.300 0.000 1.225 108 A CA 1.339 53.180 52.037 -0.326 0.000 0.978 108 A CB -0.251 18.347 19.000 -0.670 0.000 1.142 108 A HN 2.618 nan 8.150 nan 0.000 0.552 109 G N -0.027 108.713 108.800 -0.100 0.000 2.176 109 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.252 109 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.252 109 G C -0.130 174.861 174.900 0.151 0.000 1.024 109 G CA 0.564 45.674 45.100 0.016 0.000 0.755 109 G HN 0.806 nan 8.290 nan 0.000 0.507 110 H N -0.808 118.310 119.070 0.081 0.000 2.517 110 H HA 0.454 5.007 4.556 -0.005 0.000 0.317 110 H C 0.009 175.440 175.328 0.171 0.000 1.080 110 H CA -1.062 55.041 56.048 0.092 0.000 1.301 110 H CB 1.764 31.560 29.762 0.056 0.000 1.425 110 H HN 0.096 nan 8.280 nan 0.000 0.471 111 V N 6.273 126.338 119.914 0.252 0.000 2.432 111 V HA 0.182 4.299 4.120 -0.005 0.000 0.275 111 V C 0.142 176.366 176.094 0.217 0.000 1.043 111 V CA -0.338 62.106 62.300 0.240 0.000 0.925 111 V CB 0.935 32.843 31.823 0.142 0.000 0.985 111 V HN 0.538 nan 8.190 nan 0.000 0.466 112 L N 3.955 125.351 121.223 0.288 0.000 2.319 112 L HA 0.596 4.933 4.340 -0.005 0.000 0.267 112 L C -0.027 176.953 176.870 0.184 0.000 1.011 112 L CA -1.126 53.808 54.840 0.157 0.000 0.818 112 L CB 1.968 43.987 42.059 -0.067 0.000 1.316 112 L HN 0.882 nan 8.230 nan 0.000 0.432 113 H N -0.892 118.244 119.070 0.110 0.000 2.771 113 H HA 0.184 4.738 4.556 -0.003 0.000 0.364 113 H C 0.010 175.480 175.328 0.237 0.000 1.133 113 H CA -0.103 55.975 56.048 0.050 0.000 1.423 113 H CB 0.374 30.017 29.762 -0.198 0.000 1.425 113 H HN 0.625 nan 8.280 nan 0.000 0.606 114 H N -1.420 117.809 119.070 0.265 0.000 3.642 114 H HA -0.182 4.371 4.556 -0.005 0.000 0.185 114 H C 0.091 175.595 175.328 0.293 0.000 0.992 114 H CA 0.670 56.879 56.048 0.268 0.000 1.216 114 H CB -1.730 28.232 29.762 0.333 0.000 1.055 114 H HN 0.943 nan 8.280 nan 0.000 0.351 115 A N -0.068 123.004 122.820 0.419 0.000 2.373 115 A HA 0.694 5.011 4.320 -0.005 0.000 0.291 115 A C 1.440 179.167 177.584 0.237 0.000 1.171 115 A CA -0.167 52.145 52.037 0.458 0.000 0.922 115 A CB 0.498 19.902 19.000 0.674 0.000 1.400 115 A HN 0.095 nan 8.150 nan 0.000 0.474 116 L N -0.040 121.238 121.223 0.092 0.000 2.465 116 L HA 0.183 4.520 4.340 -0.005 0.000 0.224 116 L C 1.679 178.537 176.870 -0.019 0.000 1.145 116 L CA 1.204 56.002 54.840 -0.070 0.000 0.834 116 L CB -0.258 41.613 42.059 -0.314 0.000 0.944 116 L HN 1.203 nan 8.230 nan 0.000 0.451 117 G N -0.590 108.234 108.800 0.040 0.000 2.179 117 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.220 117 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.220 117 G C 0.323 175.226 174.900 0.004 0.000 0.990 117 G CA -0.262 44.861 45.100 0.039 0.000 0.646 117 G HN 0.284 nan 8.290 nan 0.000 0.517 118 K N -0.464 119.905 120.400 -0.053 0.000 2.416 118 K HA 0.661 4.978 4.320 -0.005 0.000 0.244 118 K C 1.273 177.780 176.600 -0.154 0.000 1.044 118 K CA 0.011 56.240 56.287 -0.097 0.000 0.972 118 K CB 0.854 33.266 32.500 -0.146 0.000 1.286 118 K HN 0.236 nan 8.250 nan 0.000 0.500 119 T N -2.072 112.382 114.554 -0.168 0.000 3.176 119 T HA 0.116 4.463 4.350 -0.005 0.000 0.263 119 T C -0.531 173.976 174.700 -0.323 0.000 1.021 119 T CA -0.488 61.525 62.100 -0.144 0.000 0.905 119 T CB -0.538 68.334 68.868 0.008 0.000 1.057 119 T HN 0.538 nan 8.240 nan 0.000 0.558 120 D N 0.166 120.226 120.400 -0.566 0.000 2.433 120 D HA 0.401 5.038 4.640 -0.005 0.000 0.236 120 D C -0.943 174.915 176.300 -0.737 0.000 1.026 120 D CA -1.217 52.530 54.000 -0.421 0.000 0.884 120 D CB 0.790 41.545 40.800 -0.076 0.000 1.384 120 D HN 0.181 nan 8.370 nan 0.000 0.477 121 Y N -0.490 119.902 120.300 0.154 0.000 2.666 121 Y HA 0.148 4.696 4.550 -0.004 0.000 0.264 121 Y C 0.873 176.902 175.900 0.214 0.000 1.054 121 Y CA -0.611 57.586 58.100 0.160 0.000 1.121 121 Y CB 0.226 38.659 38.460 -0.044 0.000 1.190 121 Y HN 0.629 nan 8.280 nan 0.000 0.587 122 H N -2.104 117.133 119.070 0.277 0.000 2.586 122 H HA 0.016 4.565 4.556 -0.012 0.000 0.273 122 H C 1.305 176.726 175.328 0.154 0.000 0.997 122 H CA 0.214 56.399 56.048 0.228 0.000 1.177 122 H CB -0.413 29.466 29.762 0.196 0.000 1.471 122 H HN 0.576 nan 8.280 nan 0.000 0.538 123 Y N 1.417 121.658 120.300 -0.097 0.000 2.224 123 Y HA -0.129 4.414 4.550 -0.012 0.000 0.289 123 Y C 2.556 178.489 175.900 0.055 0.000 1.146 123 Y CA 1.317 59.382 58.100 -0.057 0.000 1.182 123 Y CB -0.507 37.888 38.460 -0.108 0.000 0.983 123 Y HN 0.193 nan 8.280 nan 0.000 0.524 124 Q N 0.482 119.992 119.800 -0.483 0.000 2.079 124 Q HA -0.167 4.170 4.340 -0.005 0.000 0.200 124 Q C 2.226 178.172 176.000 -0.089 0.000 0.974 124 Q CA 1.591 57.257 55.803 -0.228 0.000 0.840 124 Q CB -0.224 28.227 28.738 -0.478 0.000 0.898 124 Q HN 0.568 nan 8.270 nan 0.000 0.430 125 L N 1.455 122.668 121.223 -0.017 0.000 1.990 125 L HA -0.243 4.094 4.340 -0.005 0.000 0.213 125 L C 2.099 178.890 176.870 -0.130 0.000 1.072 125 L CA 2.032 56.839 54.840 -0.056 0.000 0.755 125 L CB -0.560 41.600 42.059 0.169 0.000 0.889 125 L HN 0.240 nan 8.230 nan 0.000 0.432 126 E N -0.627 119.574 120.200 0.002 0.000 2.077 126 E HA -0.237 4.110 4.350 -0.005 0.000 0.193 126 E C 2.217 178.763 176.600 -0.090 0.000 0.989 126 E CA 1.848 58.250 56.400 0.003 0.000 0.800 126 E CB -0.406 29.365 29.700 0.119 0.000 0.746 126 E HN 0.608 nan 8.360 nan 0.000 0.452 127 M N 0.369 119.913 119.600 -0.093 0.000 2.117 127 M HA -0.128 4.349 4.480 -0.005 0.000 0.262 127 M C 2.434 178.437 176.300 -0.495 0.000 1.065 127 M CA 1.692 56.884 55.300 -0.180 0.000 1.114 127 M CB -0.392 32.208 32.600 0.000 0.000 1.361 127 M HN 0.049 nan 8.290 nan 0.000 0.408 128 A N 0.429 122.818 122.820 -0.717 0.000 1.972 128 A HA -0.148 4.168 4.320 -0.005 0.000 0.219 128 A C 2.058 179.316 177.584 -0.544 0.000 1.169 128 A CA 1.507 52.951 52.037 -0.988 0.000 0.635 128 A CB -0.557 17.660 19.000 -1.304 0.000 0.810 128 A HN 0.434 nan 8.150 nan 0.000 0.446 129 K N 0.121 120.309 120.400 -0.353 0.000 2.281 129 K HA -0.120 4.197 4.320 -0.005 0.000 0.203 129 K C 1.188 177.662 176.600 -0.211 0.000 1.046 129 K CA 1.209 57.375 56.287 -0.202 0.000 0.938 129 K CB -0.190 32.240 32.500 -0.117 0.000 0.737 129 K HN 0.495 nan 8.250 nan 0.000 0.458 130 N N 1.026 119.569 118.700 -0.262 0.000 2.457 130 N HA -0.052 4.685 4.740 -0.005 0.000 0.180 130 N C 1.322 176.632 175.510 -0.334 0.000 1.050 130 N CA 0.969 53.873 53.050 -0.244 0.000 0.906 130 N CB 0.328 38.698 38.487 -0.196 0.000 0.968 130 N HN 0.388 nan 8.380 nan 0.000 0.445 131 I N -2.260 118.077 120.570 -0.388 0.000 3.813 131 I HA 0.279 4.446 4.170 -0.005 0.000 0.323 131 I C -0.517 175.391 176.117 -0.350 0.000 1.536 131 I CA -0.454 60.575 61.300 -0.451 0.000 1.083 131 I CB 0.525 38.318 38.000 -0.345 0.000 1.265 131 I HN -0.241 nan 8.210 nan 0.000 0.507 132 T N -3.076 111.332 114.554 -0.244 0.000 2.864 132 T HA 0.721 5.068 4.350 -0.005 0.000 0.299 132 T C 0.480 175.254 174.700 0.123 0.000 1.166 132 T CA -0.071 62.047 62.100 0.030 0.000 1.007 132 T CB 2.297 71.177 68.868 0.020 0.000 1.219 132 T HN 0.018 nan 8.240 nan 0.000 0.506 133 A N 0.284 123.227 122.820 0.205 0.000 2.178 133 A HA 0.769 5.086 4.320 -0.005 0.000 0.211 133 A C 1.050 178.672 177.584 0.064 0.000 1.157 133 A CA 0.520 52.646 52.037 0.148 0.000 0.780 133 A CB -0.528 18.528 19.000 0.093 0.000 0.828 133 A HN 1.689 nan 8.150 nan 0.000 0.476 134 A N -1.277 121.577 122.820 0.057 0.000 2.577 134 A HA 0.699 5.016 4.320 -0.005 0.000 0.297 134 A C -0.803 176.846 177.584 0.108 0.000 1.060 134 A CA 0.212 52.288 52.037 0.065 0.000 0.697 134 A CB 0.575 19.557 19.000 -0.030 0.000 1.281 134 A HN 1.580 nan 8.150 nan 0.000 0.402 135 A N 1.998 124.903 122.820 0.142 0.000 2.429 135 A HA 0.771 5.088 4.320 -0.005 0.000 0.289 135 A C -1.165 176.545 177.584 0.209 0.000 1.043 135 A CA -0.386 51.795 52.037 0.240 0.000 0.722 135 A CB 1.197 20.287 19.000 0.151 0.000 1.243 135 A HN 0.646 nan 8.150 nan 0.000 0.415 136 E N 0.908 121.225 120.200 0.195 0.000 2.272 136 E HA 0.635 4.982 4.350 -0.005 0.000 0.269 136 E C -0.669 175.926 176.600 -0.009 0.000 0.877 136 E CA -0.634 55.808 56.400 0.070 0.000 0.755 136 E CB 2.457 32.174 29.700 0.028 0.000 1.192 136 E HN 0.852 nan 8.360 nan 0.000 0.422 137 A N 3.334 126.088 122.820 -0.111 0.000 2.305 137 A HA 0.664 4.981 4.320 -0.005 0.000 0.322 137 A C -0.186 177.065 177.584 -0.554 0.000 1.187 137 A CA -0.586 51.240 52.037 -0.351 0.000 0.825 137 A CB 0.334 19.037 19.000 -0.495 0.000 1.164 137 A HN 0.561 nan 8.150 nan 0.000 0.498 138 I N 2.550 122.817 120.570 -0.505 0.000 2.330 138 I HA 0.262 4.429 4.170 -0.005 0.000 0.289 138 I C -0.490 175.413 176.117 -0.358 0.000 1.001 138 I CA -0.112 60.963 61.300 -0.376 0.000 1.193 138 I CB 1.051 38.931 38.000 -0.201 0.000 1.345 138 I HN 0.801 nan 8.210 nan 0.000 0.461 139 Y N 3.053 123.310 120.300 -0.072 0.000 2.498 139 Y HA 0.118 4.662 4.550 -0.009 0.000 0.259 139 Y C 1.338 177.202 175.900 -0.061 0.000 1.086 139 Y CA -0.334 57.714 58.100 -0.087 0.000 1.287 139 Y CB 0.356 38.723 38.460 -0.155 0.000 1.146 139 Y HN 0.505 nan 8.280 nan 0.000 0.523 140 T N -3.765 110.829 114.554 0.066 0.000 2.906 140 T HA 0.371 4.718 4.350 -0.005 0.000 0.295 140 T C -2.388 172.302 174.700 -0.016 0.000 1.075 140 T CA -2.343 59.773 62.100 0.027 0.000 1.005 140 T CB 2.640 71.520 68.868 0.021 0.000 1.136 140 T HN -0.358 nan 8.240 nan 0.000 0.498 141 P HA -0.006 nan 4.420 nan 0.000 0.216 141 P C 1.130 178.391 177.300 -0.063 0.000 1.153 141 P CA 0.988 64.066 63.100 -0.036 0.000 0.848 141 P CB 0.082 31.773 31.700 -0.014 0.000 0.787 142 E N -0.063 120.109 120.200 -0.047 0.000 2.160 142 E HA -0.180 4.167 4.350 -0.005 0.000 0.195 142 E C 1.729 178.279 176.600 -0.083 0.000 0.991 142 E CA 1.108 57.475 56.400 -0.056 0.000 0.810 142 E CB -0.657 29.022 29.700 -0.034 0.000 0.742 142 E HN 0.465 nan 8.360 nan 0.000 0.466 143 E N -0.226 119.926 120.200 -0.081 0.000 2.442 143 E HA 0.078 4.425 4.350 -0.005 0.000 0.195 143 E C 1.851 178.368 176.600 -0.140 0.000 1.030 143 E CA 0.393 56.736 56.400 -0.095 0.000 0.869 143 E CB 0.127 29.783 29.700 -0.073 0.000 0.857 143 E HN 0.249 nan 8.360 nan 0.000 0.505 144 A N 2.428 125.147 122.820 -0.170 0.000 1.865 144 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 144 A C -0.308 177.067 177.584 -0.350 0.000 1.191 144 A CA 1.207 53.109 52.037 -0.226 0.000 0.623 144 A CB -1.431 17.440 19.000 -0.215 0.000 0.826 144 A HN 0.111 nan 8.150 nan 0.000 0.444 145 P HA -0.188 nan 4.420 nan 0.000 0.214 145 P C 1.796 178.933 177.300 -0.272 0.000 1.163 145 P CA 2.257 64.915 63.100 -0.736 0.000 0.889 145 P CB -0.175 31.200 31.700 -0.541 0.000 0.790 146 A N -0.605 122.119 122.820 -0.159 0.000 1.933 146 A HA -0.216 4.101 4.320 -0.005 0.000 0.218 146 A C 2.102 179.670 177.584 -0.027 0.000 1.175 146 A CA 1.844 53.841 52.037 -0.065 0.000 0.628 146 A CB -1.025 17.934 19.000 -0.068 0.000 0.814 146 A HN 0.146 nan 8.150 nan 0.000 0.444 147 K N -0.472 119.892 120.400 -0.060 0.000 2.062 147 K HA 0.069 4.386 4.320 -0.005 0.000 0.205 147 K C 1.768 178.378 176.600 0.016 0.000 1.051 147 K CA 1.252 57.530 56.287 -0.015 0.000 0.941 147 K CB -0.286 32.175 32.500 -0.065 0.000 0.719 147 K HN 0.511 nan 8.250 nan 0.000 0.440 148 I N 1.519 122.074 120.570 -0.026 0.000 2.179 148 I HA -0.301 3.866 4.170 -0.005 0.000 0.242 148 I C 1.586 177.737 176.117 0.057 0.000 1.088 148 I CA 1.294 62.605 61.300 0.018 0.000 1.357 148 I CB -0.329 37.707 38.000 0.061 0.000 1.051 148 I HN 0.142 nan 8.210 nan 0.000 0.409 149 D N -0.328 120.125 120.400 0.088 0.000 2.123 149 D HA -0.238 4.399 4.640 -0.005 0.000 0.196 149 D C 1.991 178.320 176.300 0.049 0.000 0.992 149 D CA 1.484 55.530 54.000 0.077 0.000 0.833 149 D CB -0.408 40.448 40.800 0.094 0.000 0.954 149 D HN 0.422 nan 8.370 nan 0.000 0.455 150 H N 0.607 119.665 119.070 -0.019 0.000 2.293 150 H HA -0.102 4.449 4.556 -0.008 0.000 0.300 150 H C 2.065 177.380 175.328 -0.023 0.000 1.082 150 H CA 2.608 58.642 56.048 -0.022 0.000 1.308 150 H CB -0.398 29.350 29.762 -0.022 0.000 1.375 150 H HN 0.039 nan 8.280 nan 0.000 0.495 151 V N -0.639 119.209 119.914 -0.110 0.000 2.332 151 V HA -0.205 3.912 4.120 -0.005 0.000 0.248 151 V C 2.445 178.451 176.094 -0.147 0.000 1.055 151 V CA 2.145 64.352 62.300 -0.155 0.000 1.038 151 V CB -0.940 30.862 31.823 -0.034 0.000 0.651 151 V HN 0.476 nan 8.190 nan 0.000 0.450 152 I N 0.495 121.003 120.570 -0.104 0.000 2.226 152 I HA -0.209 3.958 4.170 -0.005 0.000 0.245 152 I C 2.808 178.825 176.117 -0.167 0.000 1.100 152 I CA 2.322 63.553 61.300 -0.116 0.000 1.374 152 I CB -0.468 37.473 38.000 -0.099 0.000 1.057 152 I HN 0.386 nan 8.210 nan 0.000 0.413 153 K N 0.741 121.041 120.400 -0.166 0.000 2.057 153 K HA -0.169 4.148 4.320 -0.005 0.000 0.207 153 K C 2.021 178.519 176.600 -0.171 0.000 1.049 153 K CA 1.910 58.095 56.287 -0.169 0.000 0.931 153 K CB -0.085 32.349 32.500 -0.109 0.000 0.714 153 K HN 0.207 nan 8.250 nan 0.000 0.440 154 T N 1.047 115.462 114.554 -0.233 0.000 2.708 154 T HA -0.128 4.219 4.350 -0.005 0.000 0.266 154 T C 1.924 176.542 174.700 -0.136 0.000 1.037 154 T CA 1.391 63.361 62.100 -0.216 0.000 1.146 154 T CB -0.415 68.251 68.868 -0.337 0.000 0.865 154 T HN 0.442 nan 8.240 nan 0.000 0.435 155 A N 1.694 124.439 122.820 -0.126 0.000 1.884 155 A HA -0.110 4.207 4.320 -0.005 0.000 0.219 155 A C 2.346 179.878 177.584 -0.085 0.000 1.197 155 A CA 1.600 53.586 52.037 -0.086 0.000 0.637 155 A CB -1.082 17.877 19.000 -0.068 0.000 0.827 155 A HN 0.489 nan 8.150 nan 0.000 0.450 156 L N -1.061 120.092 121.223 -0.116 0.000 2.042 156 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 156 L C 2.869 179.707 176.870 -0.054 0.000 1.076 156 L CA 2.043 56.821 54.840 -0.104 0.000 0.749 156 L CB -0.610 41.312 42.059 -0.227 0.000 0.893 156 L HN 0.608 nan 8.230 nan 0.000 0.432 157 R N 0.631 121.095 120.500 -0.060 0.000 2.062 157 R HA -0.119 4.218 4.340 -0.005 0.000 0.229 157 R C 1.865 178.152 176.300 -0.022 0.000 1.128 157 R CA 1.374 57.461 56.100 -0.021 0.000 0.960 157 R CB -0.088 30.200 30.300 -0.019 0.000 0.855 157 R HN 0.352 nan 8.270 nan 0.000 0.432 158 E N 0.590 120.761 120.200 -0.049 0.000 2.442 158 E HA -0.005 4.342 4.350 -0.005 0.000 0.195 158 E C -0.388 176.157 176.600 -0.092 0.000 1.030 158 E CA -0.012 56.349 56.400 -0.064 0.000 0.869 158 E CB 0.436 30.094 29.700 -0.070 0.000 0.857 158 E HN 0.148 nan 8.360 nan 0.000 0.505 159 K N 1.429 121.783 120.400 -0.076 0.000 3.419 159 K HA -0.148 4.169 4.320 -0.005 0.000 0.272 159 K C -0.560 175.957 176.600 -0.137 0.000 0.973 159 K CA 0.855 57.094 56.287 -0.081 0.000 0.749 159 K CB -1.148 31.310 32.500 -0.070 0.000 1.403 159 K HN 0.069 nan 8.250 nan 0.000 0.456 160 K N -0.376 119.945 120.400 -0.132 0.000 2.482 160 K HA 0.497 4.814 4.320 -0.005 0.000 0.257 160 K C -2.583 173.990 176.600 -0.045 0.000 0.969 160 K CA -1.967 54.216 56.287 -0.174 0.000 0.842 160 K CB 2.298 34.639 32.500 -0.265 0.000 1.359 160 K HN -0.125 nan 8.250 nan 0.000 0.441 161 P HA 0.165 nan 4.420 nan 0.000 0.274 161 P C -0.294 177.055 177.300 0.082 0.000 1.231 161 P CA -0.377 62.759 63.100 0.059 0.000 0.790 161 P CB 0.879 32.625 31.700 0.077 0.000 0.951 162 V N -0.281 119.677 119.914 0.073 0.000 3.141 162 V HA 0.649 4.766 4.120 -0.005 0.000 0.312 162 V C -1.496 174.687 176.094 0.148 0.000 1.157 162 V CA -1.132 61.220 62.300 0.088 0.000 1.041 162 V CB 2.083 33.922 31.823 0.026 0.000 1.071 162 V HN 0.544 nan 8.190 nan 0.000 0.441 163 Y N 1.148 121.458 120.300 0.017 0.000 2.391 163 Y HA 0.837 5.389 4.550 0.003 0.000 0.341 163 Y C -1.353 174.563 175.900 0.027 0.000 0.965 163 Y CA -0.938 57.185 58.100 0.038 0.000 1.067 163 Y CB 1.825 40.308 38.460 0.038 0.000 1.199 163 Y HN 0.822 nan 8.280 nan 0.000 0.450 164 L N 6.190 127.053 121.223 -0.599 0.000 2.386 164 L HA 0.529 4.866 4.340 -0.005 0.000 0.271 164 L C -1.270 175.135 176.870 -0.775 0.000 0.993 164 L CA -0.849 53.673 54.840 -0.529 0.000 0.819 164 L CB 2.419 44.332 42.059 -0.243 0.000 1.294 164 L HN 0.735 nan 8.230 nan 0.000 0.414 165 E N 3.422 123.308 120.200 -0.522 0.000 2.266 165 E HA 0.715 5.062 4.350 -0.005 0.000 0.268 165 E C -1.356 175.141 176.600 -0.172 0.000 0.879 165 E CA -0.780 55.455 56.400 -0.275 0.000 0.762 165 E CB 2.738 32.409 29.700 -0.049 0.000 1.199 165 E HN 0.430 nan 8.360 nan 0.000 0.422 166 I N 2.040 122.555 120.570 -0.092 0.000 2.447 166 I HA 0.396 4.563 4.170 -0.005 0.000 0.287 166 I C -0.098 176.015 176.117 -0.008 0.000 1.023 166 I CA -1.128 60.132 61.300 -0.066 0.000 1.083 166 I CB 1.914 39.885 38.000 -0.049 0.000 1.245 166 I HN 0.771 nan 8.210 nan 0.000 0.434 167 A N 4.390 127.225 122.820 0.024 0.000 2.567 167 A HA 0.005 4.322 4.320 -0.005 0.000 0.240 167 A C 1.435 179.054 177.584 0.057 0.000 1.053 167 A CA -0.015 52.065 52.037 0.071 0.000 0.755 167 A CB -0.018 19.072 19.000 0.149 0.000 0.978 167 A HN 1.117 nan 8.150 nan 0.000 0.507 168 C N 1.897 121.240 119.300 0.072 0.000 2.419 168 C HA -0.065 4.392 4.460 -0.005 0.000 0.283 168 C C 1.658 176.696 174.990 0.081 0.000 1.373 168 C CA 0.747 59.829 59.018 0.107 0.000 1.781 168 C CB -1.349 26.513 27.740 0.203 0.000 1.886 168 C HN 0.898 nan 8.230 nan 0.000 0.520 169 N N 2.294 121.035 118.700 0.069 0.000 2.336 169 N HA 0.034 4.771 4.740 -0.005 0.000 0.189 169 N C 1.090 176.626 175.510 0.044 0.000 1.113 169 N CA 0.795 53.878 53.050 0.054 0.000 0.858 169 N CB -0.654 37.865 38.487 0.052 0.000 0.970 169 N HN 0.847 nan 8.380 nan 0.000 0.471 170 I N -4.808 115.787 120.570 0.043 0.000 4.082 170 I HA 0.488 4.655 4.170 -0.005 0.000 0.337 170 I C 1.678 177.810 176.117 0.025 0.000 1.352 170 I CA -0.391 60.928 61.300 0.031 0.000 1.097 170 I CB 0.266 38.282 38.000 0.026 0.000 1.048 170 I HN -0.064 nan 8.210 nan 0.000 0.393 171 A N 1.219 124.058 122.820 0.031 0.000 1.940 171 A HA -0.195 4.122 4.320 -0.005 0.000 0.219 171 A C 2.313 179.917 177.584 0.033 0.000 1.176 171 A CA 2.193 54.248 52.037 0.031 0.000 0.631 171 A CB -0.600 18.423 19.000 0.039 0.000 0.814 171 A HN 0.485 nan 8.150 nan 0.000 0.446 172 S N -1.122 114.597 115.700 0.031 0.000 2.572 172 S HA 0.379 4.846 4.470 -0.005 0.000 0.228 172 S C 0.461 175.077 174.600 0.027 0.000 0.963 172 S CA -0.462 57.755 58.200 0.029 0.000 0.939 172 S CB -0.522 62.692 63.200 0.024 0.000 0.804 172 S HN 0.446 nan 8.310 nan 0.000 0.480 173 M N 3.689 123.305 119.600 0.028 0.000 2.277 173 M HA 0.374 4.851 4.480 -0.005 0.000 0.350 173 M C -2.389 173.931 176.300 0.032 0.000 1.180 173 M CA -2.254 53.061 55.300 0.025 0.000 1.103 173 M CB 0.895 33.506 32.600 0.019 0.000 1.577 173 M HN 0.006 nan 8.290 nan 0.000 0.459 174 P HA 0.089 nan 4.420 nan 0.000 0.266 174 P C -0.917 176.409 177.300 0.043 0.000 1.195 174 P CA -0.263 62.866 63.100 0.048 0.000 0.768 174 P CB 0.308 32.031 31.700 0.039 0.000 0.838 175 C N 0.316 119.659 119.300 0.071 0.000 3.291 175 C HA 0.856 5.313 4.460 -0.005 0.000 0.316 175 C C 0.293 175.335 174.990 0.088 0.000 1.391 175 C CA -1.087 57.951 59.018 0.034 0.000 1.394 175 C CB 1.197 28.911 27.740 -0.043 0.000 1.744 175 C HN 0.692 nan 8.230 nan 0.000 0.461 176 A N 0.922 123.767 122.820 0.042 0.000 2.507 176 A HA 0.549 4.866 4.320 -0.005 0.000 0.235 176 A C 0.692 178.379 177.584 0.172 0.000 1.070 176 A CA 0.549 52.635 52.037 0.083 0.000 0.768 176 A CB -0.412 18.611 19.000 0.039 0.000 1.011 176 A HN 2.408 nan 8.150 nan 0.000 0.502 177 A N 2.930 125.810 122.820 0.100 0.000 2.371 177 A HA 0.610 4.927 4.320 -0.005 0.000 0.257 177 A C -2.012 175.457 177.584 -0.192 0.000 1.089 177 A CA -1.342 50.599 52.037 -0.159 0.000 0.794 177 A CB -0.357 18.589 19.000 -0.090 0.000 1.029 177 A HN 0.715 nan 8.150 nan 0.000 0.488 178 P HA 0.259 nan 4.420 nan 0.000 0.271 178 P C 0.435 177.543 177.300 -0.321 0.000 1.216 178 P CA 0.228 62.952 63.100 -0.627 0.000 0.776 178 P CB 0.982 32.019 31.700 -1.104 0.000 0.881 179 G N 2.844 111.543 108.800 -0.168 0.000 2.509 179 G HA2 0.435 4.392 3.960 -0.005 0.000 0.269 179 G HA3 0.435 4.392 3.960 -0.005 0.000 0.269 179 G C -2.432 172.414 174.900 -0.090 0.000 1.416 179 G CA -1.303 43.739 45.100 -0.096 0.000 1.052 179 G HN 0.339 nan 8.290 nan 0.000 0.542 180 P HA 0.220 nan 4.420 nan 0.000 0.266 180 P C 0.577 177.871 177.300 -0.009 0.000 1.195 180 P CA 0.430 63.516 63.100 -0.023 0.000 0.768 180 P CB 1.100 32.797 31.700 -0.006 0.000 0.838 181 A N 2.970 125.797 122.820 0.012 0.000 1.972 181 A HA -0.178 4.139 4.320 -0.005 0.000 0.219 181 A C 2.136 179.817 177.584 0.162 0.000 1.169 181 A CA 2.010 54.088 52.037 0.068 0.000 0.635 181 A CB -1.562 17.494 19.000 0.093 0.000 0.810 181 A HN 0.611 nan 8.150 nan 0.000 0.446 182 S N 0.339 116.114 115.700 0.125 0.000 2.419 182 S HA -0.058 4.409 4.470 -0.005 0.000 0.235 182 S C 1.954 176.645 174.600 0.152 0.000 1.019 182 S CA 1.277 59.571 58.200 0.155 0.000 0.982 182 S CB -0.696 62.541 63.200 0.060 0.000 0.789 182 S HN 0.949 nan 8.310 nan 0.000 0.490 183 A N 1.561 124.428 122.820 0.078 0.000 2.070 183 A HA 0.197 4.513 4.320 -0.005 0.000 0.220 183 A C 2.182 179.775 177.584 0.016 0.000 1.159 183 A CA 1.087 53.149 52.037 0.042 0.000 0.656 183 A CB -0.692 18.318 19.000 0.016 0.000 0.800 183 A HN 0.582 nan 8.150 nan 0.000 0.453 184 L N -2.537 118.677 121.223 -0.015 0.000 2.240 184 L HA 0.016 4.353 4.340 -0.005 0.000 0.211 184 L C 1.651 178.338 176.870 -0.305 0.000 1.106 184 L CA 0.700 55.422 54.840 -0.197 0.000 0.793 184 L CB -0.251 41.602 42.059 -0.343 0.000 0.927 184 L HN 0.401 nan 8.230 nan 0.000 0.446 185 F N -1.077 118.860 119.950 -0.022 0.000 2.749 185 F HA 0.104 4.628 4.527 -0.003 0.000 0.300 185 F C 1.076 176.863 175.800 -0.022 0.000 1.103 185 F CA -0.614 57.371 58.000 -0.025 0.000 1.342 185 F CB -0.279 38.701 39.000 -0.032 0.000 1.098 185 F HN -0.005 nan 8.300 nan 0.000 0.586 186 N N 2.077 120.850 118.700 0.122 0.000 2.418 186 N HA -0.060 4.677 4.740 -0.005 0.000 0.277 186 N C -0.905 174.639 175.510 0.057 0.000 1.317 186 N CA 0.491 53.587 53.050 0.076 0.000 0.922 186 N CB -0.115 38.403 38.487 0.051 0.000 1.194 186 N HN 0.065 nan 8.380 nan 0.000 0.485 187 D N 0.931 121.368 120.400 0.062 0.000 2.419 187 D HA 0.198 4.835 4.640 -0.005 0.000 0.234 187 D C -0.664 175.691 176.300 0.090 0.000 1.014 187 D CA -0.640 53.404 54.000 0.073 0.000 0.919 187 D CB 1.033 41.884 40.800 0.085 0.000 1.366 187 D HN 0.608 nan 8.370 nan 0.000 0.490 188 E N 0.533 120.803 120.200 0.117 0.000 2.418 188 E HA 0.420 4.767 4.350 -0.005 0.000 0.261 188 E C -0.623 176.117 176.600 0.234 0.000 1.070 188 E CA -0.723 55.751 56.400 0.123 0.000 0.931 188 E CB 0.755 30.503 29.700 0.080 0.000 0.954 188 E HN 0.334 nan 8.360 nan 0.000 0.439 189 A N 2.804 125.725 122.820 0.169 0.000 2.257 189 A HA 0.329 4.646 4.320 -0.005 0.000 0.289 189 A C -0.066 177.645 177.584 0.211 0.000 1.095 189 A CA -0.698 51.460 52.037 0.202 0.000 0.836 189 A CB 0.900 19.956 19.000 0.093 0.000 1.111 189 A HN 0.619 nan 8.150 nan 0.000 0.497 190 S N 0.426 116.269 115.700 0.238 0.000 2.531 190 S HA 0.157 4.624 4.470 -0.005 0.000 0.279 190 S C -0.056 174.575 174.600 0.052 0.000 1.305 190 S CA -0.045 58.220 58.200 0.109 0.000 1.058 190 S CB 0.268 63.551 63.200 0.138 0.000 0.899 190 S HN 0.706 nan 8.310 nan 0.000 0.493 191 D N 2.601 123.012 120.400 0.018 0.000 2.426 191 D HA -0.026 4.611 4.640 -0.005 0.000 0.261 191 D C 1.604 177.919 176.300 0.025 0.000 1.245 191 D CA -0.017 53.996 54.000 0.022 0.000 0.917 191 D CB 0.602 41.414 40.800 0.020 0.000 1.123 191 D HN 0.544 nan 8.370 nan 0.000 0.508 192 E N 3.781 123.995 120.200 0.024 0.000 2.070 192 E HA -0.310 4.037 4.350 -0.005 0.000 0.197 192 E C 1.788 178.395 176.600 0.012 0.000 1.004 192 E CA 1.407 57.817 56.400 0.018 0.000 0.805 192 E CB -0.718 28.991 29.700 0.015 0.000 0.744 192 E HN 0.522 nan 8.360 nan 0.000 0.451 193 A N 1.472 124.304 122.820 0.020 0.000 1.933 193 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 193 A C 2.483 180.082 177.584 0.025 0.000 1.175 193 A CA 1.842 53.893 52.037 0.024 0.000 0.628 193 A CB -0.532 18.490 19.000 0.037 0.000 0.814 193 A HN 0.278 nan 8.150 nan 0.000 0.444 194 S N -0.571 115.156 115.700 0.044 0.000 2.387 194 S HA -0.085 4.382 4.470 -0.005 0.000 0.226 194 S C 1.837 176.392 174.600 -0.075 0.000 1.026 194 S CA 1.189 59.428 58.200 0.066 0.000 0.972 194 S CB -0.374 62.901 63.200 0.125 0.000 0.814 194 S HN 0.502 nan 8.310 nan 0.000 0.477 195 L N 2.971 124.172 121.223 -0.036 0.000 2.017 195 L HA -0.072 4.264 4.340 -0.005 0.000 0.208 195 L C 1.677 178.502 176.870 -0.076 0.000 1.073 195 L CA 1.806 56.626 54.840 -0.034 0.000 0.745 195 L CB -0.966 41.098 42.059 0.008 0.000 0.894 195 L HN 0.139 nan 8.230 nan 0.000 0.432 196 N N 0.133 118.792 118.700 -0.068 0.000 2.142 196 N HA -0.102 4.635 4.740 -0.005 0.000 0.186 196 N C 1.826 177.263 175.510 -0.122 0.000 1.023 196 N CA 1.567 54.574 53.050 -0.072 0.000 0.852 196 N CB -0.458 38.007 38.487 -0.036 0.000 0.998 196 N HN 0.534 nan 8.380 nan 0.000 0.424 197 A N 1.156 123.877 122.820 -0.165 0.000 1.902 197 A HA 0.013 4.330 4.320 -0.005 0.000 0.217 197 A C 2.387 179.639 177.584 -0.555 0.000 1.181 197 A CA 1.949 53.847 52.037 -0.232 0.000 0.623 197 A CB -0.857 18.099 19.000 -0.074 0.000 0.818 197 A HN 0.312 nan 8.150 nan 0.000 0.443 198 A N -0.608 121.662 122.820 -0.917 0.000 1.908 198 A HA -0.035 4.282 4.320 -0.005 0.000 0.218 198 A C 2.242 179.697 177.584 -0.215 0.000 1.181 198 A CA 1.901 53.378 52.037 -0.933 0.000 0.627 198 A CB -0.939 17.652 19.000 -0.680 0.000 0.818 198 A HN 0.402 nan 8.150 nan 0.000 0.445 199 V N 0.064 119.914 119.914 -0.107 0.000 2.358 199 V HA -0.255 3.862 4.120 -0.005 0.000 0.246 199 V C 2.403 178.465 176.094 -0.053 0.000 1.047 199 V CA 2.251 64.507 62.300 -0.074 0.000 1.035 199 V CB -0.833 30.917 31.823 -0.122 0.000 0.658 199 V HN 0.651 nan 8.190 nan 0.000 0.452 200 E N -0.299 119.861 120.200 -0.067 0.000 2.077 200 E HA -0.208 4.139 4.350 -0.005 0.000 0.193 200 E C 2.248 178.860 176.600 0.020 0.000 0.989 200 E CA 1.198 57.586 56.400 -0.020 0.000 0.800 200 E CB -0.128 29.560 29.700 -0.019 0.000 0.746 200 E HN 0.549 nan 8.360 nan 0.000 0.452 201 E N 0.179 120.382 120.200 0.006 0.000 2.208 201 E HA -0.088 4.259 4.350 -0.005 0.000 0.193 201 E C 2.087 178.770 176.600 0.137 0.000 0.988 201 E CA 0.917 57.371 56.400 0.089 0.000 0.828 201 E CB -0.178 29.605 29.700 0.139 0.000 0.763 201 E HN 0.226 nan 8.360 nan 0.000 0.478 202 T N 1.779 116.398 114.554 0.108 0.000 2.812 202 T HA -0.018 4.329 4.350 -0.005 0.000 0.264 202 T C 2.151 176.965 174.700 0.190 0.000 1.042 202 T CA 0.546 62.749 62.100 0.172 0.000 1.140 202 T CB -0.148 68.814 68.868 0.156 0.000 0.870 202 T HN 0.086 nan 8.240 nan 0.000 0.445 203 L N 0.598 121.889 121.223 0.112 0.000 2.042 203 L HA -0.136 4.201 4.340 -0.005 0.000 0.210 203 L C 2.627 179.558 176.870 0.102 0.000 1.076 203 L CA 1.492 56.387 54.840 0.093 0.000 0.749 203 L CB -0.523 41.567 42.059 0.051 0.000 0.893 203 L HN 0.239 nan 8.230 nan 0.000 0.432 204 K N -0.644 119.825 120.400 0.114 0.000 2.097 204 K HA -0.182 4.135 4.320 -0.005 0.000 0.205 204 K C 2.072 178.754 176.600 0.137 0.000 1.050 204 K CA 1.343 57.695 56.287 0.108 0.000 0.938 204 K CB -0.263 32.304 32.500 0.111 0.000 0.718 204 K HN 0.082 nan 8.250 nan 0.000 0.442 205 F N 2.244 122.224 119.950 0.050 0.000 2.134 205 F HA -0.101 4.424 4.527 -0.004 0.000 0.299 205 F C 1.779 177.608 175.800 0.047 0.000 1.097 205 F CA 1.179 59.210 58.000 0.052 0.000 1.264 205 F CB -0.007 39.033 39.000 0.066 0.000 1.001 205 F HN -0.062 nan 8.300 nan 0.000 0.479 206 I N -2.046 118.575 120.570 0.086 0.000 3.793 206 I HA 0.314 4.481 4.170 -0.005 0.000 0.315 206 I C 1.972 178.073 176.117 -0.027 0.000 1.275 206 I CA 0.681 61.979 61.300 -0.003 0.000 1.214 206 I CB -0.909 37.164 38.000 0.122 0.000 1.018 206 I HN 0.051 nan 8.210 nan 0.000 0.439 207 A N 2.496 125.305 122.820 -0.018 0.000 1.892 207 A HA -0.217 4.100 4.320 -0.005 0.000 0.218 207 A C 1.617 179.181 177.584 -0.033 0.000 1.188 207 A CA 2.235 54.266 52.037 -0.011 0.000 0.631 207 A CB -0.903 18.098 19.000 0.001 0.000 0.822 207 A HN 0.661 nan 8.150 nan 0.000 0.447 208 N N -1.358 117.301 118.700 -0.068 0.000 2.282 208 N HA 0.203 4.940 4.740 -0.005 0.000 0.240 208 N C -0.599 174.854 175.510 -0.095 0.000 1.182 208 N CA -0.131 52.879 53.050 -0.068 0.000 0.874 208 N CB 0.616 39.067 38.487 -0.061 0.000 1.126 208 N HN 0.291 nan 8.380 nan 0.000 0.516 209 R N 0.389 120.819 120.500 -0.115 0.000 2.332 209 R HA 0.114 4.451 4.340 -0.005 0.000 0.306 209 R C -0.069 176.195 176.300 -0.060 0.000 1.117 209 R CA -0.323 55.705 56.100 -0.121 0.000 1.108 209 R CB 0.996 31.167 30.300 -0.214 0.000 1.126 209 R HN 0.106 nan 8.270 nan 0.000 0.548 210 D N 2.567 122.942 120.400 -0.042 0.000 2.092 210 D HA -0.161 4.476 4.640 -0.005 0.000 0.193 210 D C -0.197 176.101 176.300 -0.005 0.000 0.994 210 D CA 1.502 55.493 54.000 -0.016 0.000 0.828 210 D CB 0.424 41.218 40.800 -0.009 0.000 0.963 210 D HN 0.222 nan 8.370 nan 0.000 0.450 211 K N 0.342 120.731 120.400 -0.018 0.000 2.183 211 K HA 0.285 4.602 4.320 -0.005 0.000 0.272 211 K C -0.995 175.607 176.600 0.004 0.000 1.113 211 K CA -0.349 55.932 56.287 -0.009 0.000 0.949 211 K CB 1.674 34.141 32.500 -0.055 0.000 1.365 211 K HN -0.058 nan 8.250 nan 0.000 0.420 212 V N 2.628 122.556 119.914 0.024 0.000 2.370 212 V HA 0.395 4.512 4.120 -0.005 0.000 0.279 212 V C 0.074 176.191 176.094 0.039 0.000 1.029 212 V CA -0.779 61.549 62.300 0.048 0.000 0.870 212 V CB 1.196 33.058 31.823 0.065 0.000 0.984 212 V HN 0.752 nan 8.190 nan 0.000 0.451 213 A N 5.016 127.866 122.820 0.049 0.000 2.324 213 A HA 0.850 5.167 4.320 -0.005 0.000 0.330 213 A C -0.682 176.931 177.584 0.049 0.000 1.165 213 A CA -0.554 51.498 52.037 0.025 0.000 0.813 213 A CB 1.549 20.559 19.000 0.017 0.000 1.197 213 A HN 0.621 nan 8.150 nan 0.000 0.484 214 V N 2.809 122.725 119.914 0.004 0.000 2.384 214 V HA 0.360 4.477 4.120 -0.005 0.000 0.287 214 V C -0.725 175.354 176.094 -0.024 0.000 1.020 214 V CA -0.382 61.939 62.300 0.034 0.000 0.850 214 V CB 1.132 32.966 31.823 0.018 0.000 0.987 214 V HN 0.742 nan 8.190 nan 0.000 0.436 215 L N 7.092 128.332 121.223 0.030 0.000 2.277 215 L HA 0.552 4.889 4.340 -0.005 0.000 0.284 215 L C -0.218 176.659 176.870 0.012 0.000 1.028 215 L CA 0.091 54.940 54.840 0.015 0.000 0.835 215 L CB 1.491 43.598 42.059 0.079 0.000 1.215 215 L HN 0.443 nan 8.230 nan 0.000 0.425 216 V N 5.321 125.224 119.914 -0.019 0.000 2.488 216 V HA 0.586 4.703 4.120 -0.005 0.000 0.277 216 V C 0.983 177.086 176.094 0.014 0.000 1.046 216 V CA 0.083 62.399 62.300 0.026 0.000 0.986 216 V CB 0.658 32.517 31.823 0.059 0.000 0.989 216 V HN 0.896 nan 8.190 nan 0.000 0.475 217 G N 2.546 111.360 108.800 0.024 0.000 2.471 217 G HA2 0.446 4.403 3.960 -0.005 0.000 0.332 217 G HA3 0.446 4.403 3.960 -0.005 0.000 0.332 217 G C 0.770 175.722 174.900 0.086 0.000 1.176 217 G CA 0.125 45.203 45.100 -0.037 0.000 0.949 217 G HN 0.803 nan 8.290 nan 0.000 0.488 218 S N -0.931 114.770 115.700 0.002 0.000 2.607 218 S HA 0.023 4.490 4.470 -0.005 0.000 0.224 218 S C 1.219 175.963 174.600 0.240 0.000 0.969 218 S CA 0.431 58.708 58.200 0.129 0.000 0.927 218 S CB 0.003 63.152 63.200 -0.084 0.000 0.772 218 S HN 0.533 nan 8.310 nan 0.000 0.533 219 K N 0.203 120.658 120.400 0.090 0.000 2.397 219 K HA 0.314 4.631 4.320 -0.005 0.000 0.202 219 K C 1.115 177.704 176.600 -0.017 0.000 1.022 219 K CA -0.219 56.082 56.287 0.024 0.000 1.141 219 K CB 0.099 32.579 32.500 -0.033 0.000 0.857 219 K HN 0.182 nan 8.250 nan 0.000 0.514 220 L N 1.696 122.919 121.223 0.001 0.000 2.017 220 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 220 L C 2.298 179.011 176.870 -0.261 0.000 1.073 220 L CA 1.825 56.608 54.840 -0.095 0.000 0.745 220 L CB -0.317 41.732 42.059 -0.017 0.000 0.894 220 L HN 0.092 nan 8.230 nan 0.000 0.432 221 R N -0.765 119.402 120.500 -0.555 0.000 2.092 221 R HA -0.097 4.240 4.340 -0.005 0.000 0.231 221 R C 2.139 178.301 176.300 -0.230 0.000 1.119 221 R CA 1.165 56.964 56.100 -0.501 0.000 0.970 221 R CB -0.307 29.542 30.300 -0.751 0.000 0.864 221 R HN 0.472 nan 8.270 nan 0.000 0.440 222 A N 0.839 123.566 122.820 -0.157 0.000 1.908 222 A HA -0.118 4.199 4.320 -0.005 0.000 0.218 222 A C 2.291 179.835 177.584 -0.065 0.000 1.181 222 A CA 1.715 53.702 52.037 -0.083 0.000 0.627 222 A CB -0.734 18.230 19.000 -0.061 0.000 0.818 222 A HN 0.520 nan 8.150 nan 0.000 0.445 223 A N -1.631 121.149 122.820 -0.066 0.000 2.168 223 A HA 0.363 4.680 4.320 -0.005 0.000 0.215 223 A C 1.890 179.450 177.584 -0.041 0.000 1.152 223 A CA 1.327 53.344 52.037 -0.033 0.000 0.716 223 A CB -1.122 17.866 19.000 -0.020 0.000 0.794 223 A HN 1.988 nan 8.150 nan 0.000 0.465 224 G N -2.019 106.734 108.800 -0.078 0.000 2.221 224 G HA2 0.013 3.970 3.960 -0.005 0.000 0.265 224 G HA3 0.013 3.970 3.960 -0.005 0.000 0.265 224 G C 0.582 175.442 174.900 -0.067 0.000 1.041 224 G CA 0.464 45.515 45.100 -0.082 0.000 0.807 224 G HN 1.589 nan 8.290 nan 0.000 0.502 225 A N -1.037 121.745 122.820 -0.065 0.000 2.564 225 A HA 0.608 4.925 4.320 -0.005 0.000 0.279 225 A C 1.435 179.010 177.584 -0.016 0.000 1.232 225 A CA 1.006 53.028 52.037 -0.025 0.000 0.950 225 A CB 0.148 19.151 19.000 0.005 0.000 1.138 225 A HN 0.502 nan 8.150 nan 0.000 0.526 226 E N 0.488 120.652 120.200 -0.059 0.000 2.051 226 E HA -0.202 4.145 4.350 -0.005 0.000 0.192 226 E C 1.473 178.063 176.600 -0.016 0.000 0.991 226 E CA 1.540 57.915 56.400 -0.042 0.000 0.799 226 E CB -0.032 29.599 29.700 -0.114 0.000 0.748 226 E HN 0.726 nan 8.360 nan 0.000 0.449 227 E N 0.456 120.634 120.200 -0.037 0.000 2.072 227 E HA -0.151 4.196 4.350 -0.005 0.000 0.191 227 E C 2.083 178.684 176.600 0.002 0.000 0.985 227 E CA 0.812 57.191 56.400 -0.034 0.000 0.801 227 E CB -0.090 29.583 29.700 -0.044 0.000 0.750 227 E HN 0.205 nan 8.360 nan 0.000 0.452 228 A N 1.477 124.307 122.820 0.016 0.000 1.969 228 A HA -0.065 4.252 4.320 -0.005 0.000 0.218 228 A C 2.368 180.018 177.584 0.110 0.000 1.169 228 A CA 1.468 53.531 52.037 0.043 0.000 0.635 228 A CB -0.467 18.548 19.000 0.025 0.000 0.810 228 A HN 0.280 nan 8.150 nan 0.000 0.445 229 A N -0.473 122.429 122.820 0.136 0.000 1.933 229 A HA 0.010 4.327 4.320 -0.005 0.000 0.218 229 A C 2.184 179.958 177.584 0.318 0.000 1.175 229 A CA 1.737 53.929 52.037 0.258 0.000 0.628 229 A CB -0.795 18.368 19.000 0.272 0.000 0.814 229 A HN 0.377 nan 8.150 nan 0.000 0.444 230 V N 0.201 120.218 119.914 0.172 0.000 2.358 230 V HA -0.268 3.849 4.120 -0.005 0.000 0.246 230 V C 2.401 178.542 176.094 0.078 0.000 1.047 230 V CA 2.270 64.615 62.300 0.074 0.000 1.035 230 V CB -0.710 31.040 31.823 -0.122 0.000 0.658 230 V HN 0.550 nan 8.190 nan 0.000 0.452 231 K N -0.307 120.137 120.400 0.073 0.000 2.009 231 K HA -0.222 4.095 4.320 -0.005 0.000 0.210 231 K C 2.143 178.795 176.600 0.087 0.000 1.049 231 K CA 2.093 58.416 56.287 0.061 0.000 0.929 231 K CB -0.483 32.050 32.500 0.055 0.000 0.714 231 K HN 0.430 nan 8.250 nan 0.000 0.440 232 F N 1.910 121.855 119.950 -0.008 0.000 2.095 232 F HA -0.197 4.327 4.527 -0.004 0.000 0.298 232 F C 2.199 177.976 175.800 -0.039 0.000 1.104 232 F CA 1.384 59.365 58.000 -0.031 0.000 1.232 232 F CB -0.592 38.389 39.000 -0.033 0.000 0.987 232 F HN 0.001 nan 8.300 nan 0.000 0.475 233 A N 0.096 122.786 122.820 -0.217 0.000 1.940 233 A HA -0.206 4.111 4.320 -0.005 0.000 0.219 233 A C 1.975 179.237 177.584 -0.537 0.000 1.176 233 A CA 2.056 53.866 52.037 -0.377 0.000 0.631 233 A CB -1.052 18.005 19.000 0.094 0.000 0.814 233 A HN 0.474 nan 8.150 nan 0.000 0.446 234 D N -0.082 120.152 120.400 -0.276 0.000 2.117 234 D HA -0.002 4.635 4.640 -0.005 0.000 0.198 234 D C 2.180 178.364 176.300 -0.193 0.000 0.982 234 D CA 1.519 55.398 54.000 -0.202 0.000 0.828 234 D CB -0.399 40.400 40.800 -0.001 0.000 0.967 234 D HN 0.430 nan 8.370 nan 0.000 0.464 235 A N 0.311 123.022 122.820 -0.182 0.000 1.968 235 A HA -0.046 4.271 4.320 -0.005 0.000 0.217 235 A C 2.097 179.565 177.584 -0.194 0.000 1.169 235 A CA 0.638 52.598 52.037 -0.128 0.000 0.638 235 A CB -0.431 18.535 19.000 -0.057 0.000 0.812 235 A HN 0.226 nan 8.150 nan 0.000 0.446 236 L N -0.803 120.181 121.223 -0.399 0.000 2.095 236 L HA 0.220 4.557 4.340 -0.005 0.000 0.204 236 L C 1.734 178.455 176.870 -0.249 0.000 1.080 236 L CA 2.080 56.682 54.840 -0.397 0.000 0.759 236 L CB -0.513 41.089 42.059 -0.763 0.000 0.914 236 L HN 0.693 nan 8.230 nan 0.000 0.439 237 G N -1.374 107.228 108.800 -0.330 0.000 2.155 237 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.257 237 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.257 237 G C 0.674 175.602 174.900 0.047 0.000 0.983 237 G CA 0.324 45.392 45.100 -0.053 0.000 0.676 237 G HN 0.870 nan 8.290 nan 0.000 0.528 238 G N -0.560 108.178 108.800 -0.104 0.000 2.557 238 G HA2 0.761 4.718 3.960 -0.005 0.000 0.292 238 G HA3 0.761 4.718 3.960 -0.005 0.000 0.292 238 G C 0.460 175.375 174.900 0.025 0.000 1.237 238 G CA 0.241 45.328 45.100 -0.021 0.000 0.978 238 G HN 1.512 nan 8.290 nan 0.000 0.498 239 A N -0.974 121.853 122.820 0.012 0.000 2.409 239 A HA 0.530 4.847 4.320 -0.005 0.000 0.262 239 A C -0.267 177.243 177.584 -0.123 0.000 1.113 239 A CA -0.217 51.796 52.037 -0.041 0.000 0.790 239 A CB 0.620 19.586 19.000 -0.058 0.000 1.046 239 A HN 0.766 nan 8.150 nan 0.000 0.496 240 V N 2.260 122.063 119.914 -0.185 0.000 2.378 240 V HA 0.640 4.757 4.120 -0.005 0.000 0.288 240 V C 0.429 176.318 176.094 -0.342 0.000 1.016 240 V CA -0.057 62.057 62.300 -0.309 0.000 0.840 240 V CB 0.967 32.436 31.823 -0.591 0.000 0.994 240 V HN 1.182 nan 8.190 nan 0.000 0.431 241 A N 3.520 126.172 122.820 -0.279 0.000 2.374 241 A HA 0.931 5.248 4.320 -0.005 0.000 0.317 241 A C 0.076 177.590 177.584 -0.117 0.000 1.094 241 A CA -0.572 51.298 52.037 -0.278 0.000 0.765 241 A CB 1.696 20.549 19.000 -0.244 0.000 1.268 241 A HN 0.836 nan 8.150 nan 0.000 0.438 242 T N 0.219 114.751 114.554 -0.037 0.000 2.824 242 T HA 0.620 4.967 4.350 -0.005 0.000 0.280 242 T C 0.282 174.919 174.700 -0.105 0.000 0.995 242 T CA -0.580 61.514 62.100 -0.010 0.000 1.009 242 T CB 0.568 69.484 68.868 0.080 0.000 0.955 242 T HN 0.555 nan 8.240 nan 0.000 0.452 243 M N 2.201 121.718 119.600 -0.139 0.000 2.240 243 M HA 0.296 4.773 4.480 -0.005 0.000 0.317 243 M C 1.967 178.013 176.300 -0.423 0.000 1.087 243 M CA -0.475 54.679 55.300 -0.243 0.000 1.176 243 M CB 0.236 32.697 32.600 -0.231 0.000 1.439 243 M HN 0.941 nan 8.290 nan 0.000 0.452 244 A N 1.965 124.332 122.820 -0.755 0.000 1.884 244 A HA -0.198 4.119 4.320 -0.005 0.000 0.219 244 A C 2.139 179.200 177.584 -0.871 0.000 1.197 244 A CA 2.543 53.892 52.037 -1.147 0.000 0.637 244 A CB -1.193 16.289 19.000 -2.529 0.000 0.827 244 A HN 0.974 nan 8.150 nan 0.000 0.450 245 A N -1.217 121.128 122.820 -0.792 0.000 2.172 245 A HA 0.388 4.705 4.320 -0.005 0.000 0.216 245 A C 1.837 179.120 177.584 -0.502 0.000 1.154 245 A CA 1.431 53.106 52.037 -0.603 0.000 0.701 245 A CB -0.555 18.140 19.000 -0.510 0.000 0.789 245 A HN 1.198 nan 8.150 nan 0.000 0.465 246 A N -0.645 121.875 122.820 -0.499 0.000 2.507 246 A HA 0.314 4.631 4.320 -0.005 0.000 0.270 246 A C 0.735 177.973 177.584 -0.578 0.000 1.318 246 A CA -0.313 51.322 52.037 -0.671 0.000 0.924 246 A CB -0.296 18.579 19.000 -0.209 0.000 1.061 246 A HN 0.358 nan 8.150 nan 0.000 0.516 247 K N 1.053 121.206 120.400 -0.412 0.000 2.448 247 K HA 0.197 4.514 4.320 -0.005 0.000 0.278 247 K C 1.018 177.449 176.600 -0.282 0.000 1.009 247 K CA 0.969 57.112 56.287 -0.242 0.000 0.995 247 K CB 0.141 32.574 32.500 -0.111 0.000 0.917 247 K HN 0.905 nan 8.250 nan 0.000 0.481 248 S N 2.457 118.084 115.700 -0.122 0.000 2.765 248 S HA -0.148 4.319 4.470 -0.005 0.000 0.266 248 S C 0.603 175.332 174.600 0.216 0.000 1.302 248 S CA 0.744 58.937 58.200 -0.013 0.000 1.274 248 S CB -1.692 61.490 63.200 -0.030 0.000 1.559 248 S HN 0.596 nan 8.310 nan 0.000 0.658 249 F N 1.107 121.038 119.950 -0.032 0.000 2.811 249 F HA 0.619 5.143 4.527 -0.006 0.000 0.301 249 F C 0.727 176.574 175.800 0.079 0.000 1.151 249 F CA -0.570 57.435 58.000 0.009 0.000 1.412 249 F CB -0.232 38.778 39.000 0.016 0.000 1.113 249 F HN 0.509 nan 8.300 nan 0.000 0.579 250 F N 0.405 120.376 119.950 0.035 0.000 2.608 250 F HA 0.514 5.038 4.527 -0.005 0.000 0.309 250 F C -2.771 172.898 175.800 -0.218 0.000 1.103 250 F CA -2.813 55.147 58.000 -0.066 0.000 0.954 250 F CB 1.594 40.571 39.000 -0.038 0.000 1.267 250 F HN -0.324 nan 8.300 nan 0.000 0.444 251 P HA 0.147 nan 4.420 nan 0.000 0.265 251 P C -0.297 176.795 177.300 -0.346 0.000 1.222 251 P CA 0.335 63.163 63.100 -0.454 0.000 0.767 251 P CB 0.571 31.976 31.700 -0.491 0.000 0.801 252 E N 1.841 121.848 120.200 -0.322 0.000 2.435 252 E HA -0.104 4.243 4.350 -0.005 0.000 0.195 252 E C 0.767 177.382 176.600 0.025 0.000 1.029 252 E CA 0.610 56.819 56.400 -0.318 0.000 0.865 252 E CB 0.130 29.674 29.700 -0.261 0.000 0.833 252 E HN 0.619 nan 8.360 nan 0.000 0.510 253 E N 0.919 121.112 120.200 -0.011 0.000 2.442 253 E HA -0.009 4.338 4.350 -0.005 0.000 0.195 253 E C 0.598 177.233 176.600 0.057 0.000 1.030 253 E CA -0.248 56.174 56.400 0.036 0.000 0.869 253 E CB 0.166 29.867 29.700 0.001 0.000 0.857 253 E HN 0.083 nan 8.360 nan 0.000 0.505 254 N N 2.159 120.897 118.700 0.063 0.000 2.454 254 N HA -0.036 4.701 4.740 -0.005 0.000 0.260 254 N C -1.613 174.003 175.510 0.177 0.000 1.218 254 N CA -0.932 52.191 53.050 0.122 0.000 0.904 254 N CB 1.044 39.624 38.487 0.156 0.000 1.065 254 N HN -0.081 nan 8.380 nan 0.000 0.462 255 P HA -0.102 nan 4.420 nan 0.000 0.228 255 P C 0.421 177.667 177.300 -0.090 0.000 1.151 255 P CA 1.272 64.340 63.100 -0.054 0.000 0.770 255 P CB 0.087 31.673 31.700 -0.191 0.000 0.786 256 H N -2.669 116.511 119.070 0.183 0.000 2.551 256 H HA 0.047 4.600 4.556 -0.005 0.000 0.266 256 H C 0.274 175.671 175.328 0.115 0.000 0.964 256 H CA -0.104 56.027 56.048 0.138 0.000 1.180 256 H CB -0.256 29.586 29.762 0.133 0.000 1.408 256 H HN 0.169 nan 8.280 nan 0.000 0.563 257 Y N 2.573 122.978 120.300 0.176 0.000 2.393 257 Y HA 0.096 4.642 4.550 -0.005 0.000 0.338 257 Y C 1.402 177.251 175.900 -0.085 0.000 1.029 257 Y CA -0.633 57.500 58.100 0.056 0.000 1.239 257 Y CB 0.281 38.870 38.460 0.215 0.000 1.170 257 Y HN 0.075 nan 8.280 nan 0.000 0.515 258 I N 2.683 122.759 120.570 -0.823 0.000 4.057 258 I HA 0.603 4.770 4.170 -0.005 0.000 0.334 258 I C 0.845 176.398 176.117 -0.939 0.000 1.308 258 I CA 0.489 61.188 61.300 -1.002 0.000 1.125 258 I CB -0.094 36.968 38.000 -1.563 0.000 1.034 258 I HN 0.785 nan 8.210 nan 0.000 0.401 259 G N 1.306 109.161 108.800 -1.575 0.000 2.384 259 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.204 259 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.204 259 G C -0.493 173.854 174.900 -0.922 0.000 1.237 259 G CA -0.311 43.993 45.100 -1.327 0.000 1.060 259 G HN 0.171 nan 8.290 nan 0.000 0.514 260 T N 0.839 114.841 114.554 -0.920 0.000 2.780 260 T HA 0.536 4.883 4.350 -0.005 0.000 0.294 260 T C 0.441 175.123 174.700 -0.030 0.000 0.949 260 T CA 0.799 62.716 62.100 -0.304 0.000 1.074 260 T CB 1.376 70.222 68.868 -0.037 0.000 0.910 260 T HN 1.003 nan 8.240 nan 0.000 0.501 261 S N 3.236 118.924 115.700 -0.019 0.000 2.410 261 S HA 0.413 4.880 4.470 -0.005 0.000 0.304 261 S C -1.092 173.630 174.600 0.203 0.000 1.095 261 S CA -0.621 57.628 58.200 0.082 0.000 1.089 261 S CB -0.009 63.210 63.200 0.032 0.000 0.968 261 S HN 0.759 nan 8.310 nan 0.000 0.480 262 W N 5.350 126.691 121.300 0.068 0.000 0.914 262 W HA 0.383 5.040 4.660 -0.006 0.000 0.309 262 W C 0.559 177.153 176.519 0.125 0.000 0.853 262 W CA -0.358 57.038 57.345 0.086 0.000 1.608 262 W CB -0.140 29.362 29.460 0.070 0.000 1.509 262 W HN 1.050 nan 8.180 nan 0.000 0.499 263 G N 2.317 111.306 108.800 0.315 0.000 2.611 263 G HA2 -0.434 3.523 3.960 -0.005 0.000 0.301 263 G HA3 -0.434 3.523 3.960 -0.005 0.000 0.301 263 G C 1.145 176.128 174.900 0.138 0.000 1.233 263 G CA 1.139 46.355 45.100 0.193 0.000 0.993 263 G HN 0.556 nan 8.290 nan 0.000 0.553 264 E N 0.216 120.465 120.200 0.082 0.000 2.418 264 E HA 0.084 4.431 4.350 -0.005 0.000 0.197 264 E C 1.829 178.452 176.600 0.039 0.000 1.026 264 E CA 1.528 57.960 56.400 0.054 0.000 0.862 264 E CB -0.154 29.561 29.700 0.025 0.000 0.799 264 E HN 1.293 nan 8.360 nan 0.000 0.518 265 V N -0.949 118.979 119.914 0.024 0.000 3.039 265 V HA 0.313 4.430 4.120 -0.005 0.000 0.369 265 V C 0.124 176.322 176.094 0.172 0.000 1.344 265 V CA -0.804 61.505 62.300 0.015 0.000 1.270 265 V CB 0.052 31.784 31.823 -0.152 0.000 1.284 265 V HN 0.016 nan 8.190 nan 0.000 0.518 266 S N 0.040 115.873 115.700 0.222 0.000 2.655 266 S HA 0.591 5.058 4.470 -0.005 0.000 0.265 266 S C -0.241 174.562 174.600 0.339 0.000 1.240 266 S CA -0.197 58.194 58.200 0.317 0.000 0.986 266 S CB 0.466 63.814 63.200 0.247 0.000 0.985 266 S HN 0.472 nan 8.310 nan 0.000 0.562 267 Y N 1.739 122.112 120.300 0.123 0.000 2.457 267 Y HA 0.196 4.743 4.550 -0.005 0.000 0.341 267 Y C -1.963 174.014 175.900 0.128 0.000 1.240 267 Y CA -1.758 56.408 58.100 0.111 0.000 1.437 267 Y CB -0.695 37.812 38.460 0.079 0.000 1.328 267 Y HN 0.381 nan 8.280 nan 0.000 0.588 268 P HA 0.066 nan 4.420 nan 0.000 0.262 268 P C 0.680 178.140 177.300 0.266 0.000 1.182 268 P CA 1.889 65.089 63.100 0.168 0.000 0.761 268 P CB 0.335 32.089 31.700 0.090 0.000 0.795 269 G N 1.577 110.506 108.800 0.215 0.000 2.253 269 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.251 269 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.251 269 G C 1.036 176.173 174.900 0.395 0.000 0.998 269 G CA 0.308 45.568 45.100 0.266 0.000 0.621 269 G HN 0.397 nan 8.290 nan 0.000 0.524 270 V N 1.011 121.124 119.914 0.331 0.000 2.307 270 V HA -0.076 4.041 4.120 -0.005 0.000 0.245 270 V C 2.454 178.646 176.094 0.164 0.000 1.045 270 V CA 2.856 65.265 62.300 0.180 0.000 1.024 270 V CB -0.376 31.491 31.823 0.074 0.000 0.651 270 V HN 0.641 nan 8.190 nan 0.000 0.449 271 E N 0.531 120.833 120.200 0.170 0.000 2.070 271 E HA -0.345 4.002 4.350 -0.005 0.000 0.197 271 E C 2.196 178.887 176.600 0.152 0.000 1.004 271 E CA 1.939 58.427 56.400 0.147 0.000 0.805 271 E CB -0.100 29.683 29.700 0.137 0.000 0.744 271 E HN 0.414 nan 8.360 nan 0.000 0.451 272 K N 0.095 120.610 120.400 0.192 0.000 2.057 272 K HA -0.084 4.233 4.320 -0.005 0.000 0.207 272 K C 2.024 178.790 176.600 0.277 0.000 1.049 272 K CA 2.118 58.545 56.287 0.235 0.000 0.931 272 K CB -0.694 31.977 32.500 0.284 0.000 0.714 272 K HN 0.113 nan 8.250 nan 0.000 0.440 273 T N 1.262 116.021 114.554 0.341 0.000 2.720 273 T HA -0.129 4.218 4.350 -0.005 0.000 0.268 273 T C 1.670 176.431 174.700 0.100 0.000 1.037 273 T CA 1.529 63.818 62.100 0.316 0.000 1.144 273 T CB -0.117 68.963 68.868 0.354 0.000 0.864 273 T HN 0.115 nan 8.240 nan 0.000 0.444 274 M N 1.727 121.380 119.600 0.087 0.000 2.117 274 M HA -0.063 4.414 4.480 -0.005 0.000 0.262 274 M C 2.231 178.544 176.300 0.023 0.000 1.065 274 M CA 1.515 56.844 55.300 0.048 0.000 1.114 274 M CB -0.956 31.681 32.600 0.061 0.000 1.361 274 M HN 0.430 nan 8.290 nan 0.000 0.408 275 K N -0.884 119.533 120.400 0.027 0.000 2.365 275 K HA -0.048 4.269 4.320 -0.005 0.000 0.199 275 K C 1.361 177.928 176.600 -0.055 0.000 1.045 275 K CA 0.784 57.074 56.287 0.004 0.000 0.962 275 K CB -0.110 32.407 32.500 0.028 0.000 0.759 275 K HN 0.205 nan 8.250 nan 0.000 0.469 276 E N 1.280 121.403 120.200 -0.128 0.000 2.318 276 E HA 0.100 4.447 4.350 -0.005 0.000 0.193 276 E C 0.501 176.961 176.600 -0.235 0.000 0.998 276 E CA 0.305 56.526 56.400 -0.298 0.000 0.859 276 E CB 0.167 29.398 29.700 -0.781 0.000 0.812 276 E HN 0.399 nan 8.360 nan 0.000 0.492 277 A N 1.931 124.671 122.820 -0.134 0.000 2.531 277 A HA -0.035 4.282 4.320 -0.005 0.000 0.236 277 A C 0.567 178.122 177.584 -0.048 0.000 1.062 277 A CA 0.130 52.124 52.037 -0.071 0.000 0.760 277 A CB 0.234 19.227 19.000 -0.010 0.000 0.995 277 A HN -0.069 nan 8.150 nan 0.000 0.501 278 D N 0.514 120.889 120.400 -0.042 0.000 2.333 278 D HA 0.311 4.948 4.640 -0.005 0.000 0.208 278 D C 0.407 176.708 176.300 0.000 0.000 0.984 278 D CA 1.568 55.542 54.000 -0.043 0.000 0.873 278 D CB 0.228 40.981 40.800 -0.077 0.000 0.935 278 D HN 0.715 nan 8.370 nan 0.000 0.521 279 A N 0.447 123.303 122.820 0.060 0.000 2.456 279 A HA 0.484 4.801 4.320 -0.005 0.000 0.288 279 A C -1.130 176.556 177.584 0.171 0.000 1.042 279 A CA -0.594 51.557 52.037 0.191 0.000 0.738 279 A CB 1.509 20.655 19.000 0.242 0.000 1.266 279 A HN -0.100 nan 8.150 nan 0.000 0.407 280 V N 3.947 123.968 119.914 0.178 0.000 2.328 280 V HA 0.334 4.451 4.120 -0.005 0.000 0.278 280 V C -0.095 176.092 176.094 0.155 0.000 1.021 280 V CA -0.129 62.255 62.300 0.140 0.000 0.838 280 V CB 1.076 32.964 31.823 0.109 0.000 0.999 280 V HN 0.723 nan 8.190 nan 0.000 0.447 281 I N 4.872 125.543 120.570 0.168 0.000 2.269 281 I HA 0.407 4.574 4.170 -0.005 0.000 0.293 281 I C 0.882 177.084 176.117 0.142 0.000 1.106 281 I CA -0.049 61.353 61.300 0.169 0.000 1.248 281 I CB 0.869 39.018 38.000 0.249 0.000 1.444 281 I HN 0.664 nan 8.210 nan 0.000 0.497 282 A N 8.238 131.132 122.820 0.123 0.000 2.354 282 A HA 0.555 4.872 4.320 -0.005 0.000 0.281 282 A C -0.131 177.488 177.584 0.058 0.000 1.174 282 A CA -0.326 51.780 52.037 0.116 0.000 0.828 282 A CB 0.108 19.229 19.000 0.202 0.000 1.099 282 A HN 0.725 nan 8.150 nan 0.000 0.516 283 L N 2.836 124.086 121.223 0.046 0.000 2.272 283 L HA 0.479 4.816 4.340 -0.005 0.000 0.284 283 L C 1.023 177.892 176.870 -0.002 0.000 1.045 283 L CA -0.019 54.842 54.840 0.035 0.000 0.842 283 L CB 0.841 42.947 42.059 0.079 0.000 1.224 283 L HN 1.086 nan 8.230 nan 0.000 0.430 284 A N 3.639 126.440 122.820 -0.032 0.000 2.610 284 A HA -0.121 4.196 4.320 -0.005 0.000 0.299 284 A C -2.300 175.219 177.584 -0.110 0.000 1.487 284 A CA -0.279 51.724 52.037 -0.056 0.000 0.743 284 A CB -1.814 17.170 19.000 -0.027 0.000 1.070 284 A HN 0.478 nan 8.150 nan 0.000 0.439 285 P HA 0.514 nan 4.420 nan 0.000 0.279 285 P C -0.380 176.641 177.300 -0.465 0.000 1.252 285 P CA -0.269 62.569 63.100 -0.436 0.000 0.811 285 P CB 1.593 32.819 31.700 -0.790 0.000 1.035 286 V N 2.622 122.235 119.914 -0.503 0.000 2.357 286 V HA 0.257 4.374 4.120 -0.005 0.000 0.281 286 V C -0.467 175.420 176.094 -0.344 0.000 1.015 286 V CA -0.335 61.760 62.300 -0.341 0.000 0.827 286 V CB 0.250 31.974 31.823 -0.165 0.000 1.018 286 V HN 0.295 nan 8.190 nan 0.000 0.432 287 F N 5.301 125.282 119.950 0.052 0.000 2.375 287 F HA 0.505 5.028 4.527 -0.006 0.000 0.362 287 F C 0.685 176.561 175.800 0.126 0.000 1.129 287 F CA -0.634 57.420 58.000 0.089 0.000 1.154 287 F CB 0.423 39.508 39.000 0.142 0.000 1.205 287 F HN 0.683 nan 8.300 nan 0.000 0.513 288 N N 0.491 119.284 118.700 0.156 0.000 2.966 288 N HA 0.212 4.949 4.740 -0.005 0.000 0.314 288 N C 0.489 175.689 175.510 -0.517 0.000 1.397 288 N CA -0.783 52.264 53.050 -0.004 0.000 0.776 288 N CB 0.299 38.784 38.487 -0.005 0.000 1.576 288 N HN 0.300 nan 8.380 nan 0.000 0.592 289 D N -1.503 118.429 120.400 -0.779 0.000 2.264 289 D HA -0.189 4.448 4.640 -0.005 0.000 0.208 289 D C 0.681 176.794 176.300 -0.312 0.000 0.966 289 D CA 1.337 54.617 54.000 -1.200 0.000 0.864 289 D CB -0.243 40.154 40.800 -0.672 0.000 0.933 289 D HN 0.441 nan 8.370 nan 0.000 0.499 290 Y N 1.559 121.765 120.300 -0.157 0.000 2.301 290 Y HA 0.023 4.572 4.550 -0.002 0.000 0.295 290 Y C 2.896 179.037 175.900 0.402 0.000 1.126 290 Y CA 0.577 58.825 58.100 0.247 0.000 1.154 290 Y CB -0.774 37.895 38.460 0.349 0.000 1.075 290 Y HN 0.102 nan 8.280 nan 0.000 0.534 291 S N -2.019 113.856 115.700 0.293 0.000 2.474 291 S HA -0.119 4.348 4.470 -0.005 0.000 0.235 291 S C 1.744 176.533 174.600 0.315 0.000 0.997 291 S CA 1.444 59.740 58.200 0.161 0.000 0.949 291 S CB -0.671 62.498 63.200 -0.052 0.000 0.766 291 S HN 0.348 nan 8.310 nan 0.000 0.517 292 T N 1.281 115.971 114.554 0.228 0.000 3.105 292 T HA 0.193 4.540 4.350 -0.005 0.000 0.253 292 T C -0.012 174.793 174.700 0.175 0.000 1.047 292 T CA 0.563 62.782 62.100 0.197 0.000 0.944 292 T CB -0.965 67.967 68.868 0.107 0.000 1.016 292 T HN 0.506 nan 8.240 nan 0.000 0.544 293 T N 1.486 116.189 114.554 0.248 0.000 3.782 293 T HA -0.136 4.211 4.350 -0.005 0.000 0.383 293 T C 0.946 175.593 174.700 -0.089 0.000 0.762 293 T CA 0.897 63.052 62.100 0.092 0.000 2.005 293 T CB -2.199 66.729 68.868 0.099 0.000 1.765 293 T HN 1.161 nan 8.240 nan 0.000 0.774 294 G N 0.262 108.938 108.800 -0.206 0.000 2.198 294 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.257 294 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.257 294 G C 0.488 175.382 174.900 -0.009 0.000 1.042 294 G CA 0.612 45.584 45.100 -0.213 0.000 0.791 294 G HN 1.290 nan 8.290 nan 0.000 0.502 295 W N -2.891 118.454 121.300 0.075 0.000 2.869 295 W HA -0.336 4.320 4.660 -0.007 0.000 0.285 295 W C 1.992 178.536 176.519 0.041 0.000 1.098 295 W CA 1.449 58.829 57.345 0.060 0.000 0.571 295 W CB -2.186 27.296 29.460 0.037 0.000 2.131 295 W HN 1.007 nan 8.180 nan 0.000 1.367 296 T N -3.681 110.988 114.554 0.192 0.000 3.043 296 T HA -0.001 4.346 4.350 -0.005 0.000 0.263 296 T C 0.468 175.244 174.700 0.127 0.000 1.094 296 T CA 1.246 63.425 62.100 0.132 0.000 1.127 296 T CB 0.209 69.122 68.868 0.076 0.000 0.905 296 T HN 0.078 nan 8.240 nan 0.000 0.490 297 D N 0.760 121.251 120.400 0.151 0.000 2.438 297 D HA 0.432 5.069 4.640 -0.005 0.000 0.257 297 D C -0.981 175.399 176.300 0.133 0.000 1.148 297 D CA -0.763 53.321 54.000 0.140 0.000 0.902 297 D CB 0.034 40.935 40.800 0.169 0.000 1.062 297 D HN 0.417 nan 8.370 nan 0.000 0.518 298 I N 3.821 124.441 120.570 0.083 0.000 2.509 298 I HA 0.386 4.553 4.170 -0.005 0.000 0.293 298 I C -1.747 174.323 176.117 -0.079 0.000 1.020 298 I CA -2.028 59.273 61.300 0.002 0.000 1.088 298 I CB 1.968 39.993 38.000 0.041 0.000 1.267 298 I HN 0.209 nan 8.210 nan 0.000 0.430 299 P HA 0.047 nan 4.420 nan 0.000 0.269 299 P C -0.861 176.368 177.300 -0.118 0.000 1.209 299 P CA -0.186 62.807 63.100 -0.177 0.000 0.776 299 P CB 0.768 32.267 31.700 -0.336 0.000 0.876 300 D N 3.119 123.490 120.400 -0.048 0.000 2.358 300 D HA 0.040 4.677 4.640 -0.005 0.000 0.258 300 D C -1.136 175.156 176.300 -0.014 0.000 1.223 300 D CA -2.002 51.986 54.000 -0.020 0.000 0.886 300 D CB 0.790 41.595 40.800 0.008 0.000 1.120 300 D HN 0.181 nan 8.370 nan 0.000 0.482 301 P HA -0.176 nan 4.420 nan 0.000 0.220 301 P C 0.980 178.289 177.300 0.015 0.000 1.148 301 P CA 1.177 64.264 63.100 -0.021 0.000 0.803 301 P CB 0.147 31.831 31.700 -0.027 0.000 0.782 302 K N 0.691 121.118 120.400 0.045 0.000 2.243 302 K HA -0.001 4.316 4.320 -0.005 0.000 0.201 302 K C 1.525 178.251 176.600 0.211 0.000 1.051 302 K CA 0.830 57.177 56.287 0.100 0.000 0.970 302 K CB -0.231 32.317 32.500 0.080 0.000 0.755 302 K HN 0.069 nan 8.250 nan 0.000 0.465 303 K N 0.903 121.408 120.400 0.176 0.000 2.410 303 K HA 0.156 4.473 4.320 -0.005 0.000 0.200 303 K C -0.380 176.364 176.600 0.239 0.000 1.023 303 K CA -0.341 56.107 56.287 0.269 0.000 1.149 303 K CB 0.283 32.866 32.500 0.138 0.000 0.859 303 K HN 0.019 nan 8.250 nan 0.000 0.514 304 L N 1.508 122.794 121.223 0.106 0.000 2.275 304 L HA 0.223 4.560 4.340 -0.005 0.000 0.288 304 L C -0.787 176.030 176.870 -0.087 0.000 1.046 304 L CA -0.544 54.316 54.840 0.032 0.000 0.805 304 L CB 1.423 43.486 42.059 0.007 0.000 1.193 304 L HN -0.227 nan 8.230 nan 0.000 0.426 305 V N 6.700 126.586 119.914 -0.047 0.000 2.328 305 V HA 0.290 4.407 4.120 -0.005 0.000 0.278 305 V C -0.254 175.824 176.094 -0.027 0.000 1.021 305 V CA -0.562 61.674 62.300 -0.108 0.000 0.838 305 V CB 1.280 33.072 31.823 -0.051 0.000 0.999 305 V HN 0.576 nan 8.190 nan 0.000 0.447 306 L N 5.948 127.139 121.223 -0.053 0.000 2.315 306 L HA 0.642 4.979 4.340 -0.005 0.000 0.278 306 L C 0.693 177.506 176.870 -0.094 0.000 1.088 306 L CA -0.179 54.650 54.840 -0.019 0.000 0.899 306 L CB 0.637 42.702 42.059 0.008 0.000 1.277 306 L HN 0.679 nan 8.230 nan 0.000 0.431 307 A N 5.123 127.882 122.820 -0.103 0.000 2.798 307 A HA 0.429 4.746 4.320 -0.005 0.000 0.316 307 A C 0.364 177.873 177.584 -0.125 0.000 1.506 307 A CA -0.501 51.413 52.037 -0.204 0.000 1.162 307 A CB -0.383 18.518 19.000 -0.165 0.000 1.138 307 A HN 0.740 nan 8.150 nan 0.000 0.532 308 E N 2.317 122.442 120.200 -0.126 0.000 2.342 308 E HA 0.157 4.504 4.350 -0.005 0.000 0.257 308 E C -1.501 175.052 176.600 -0.078 0.000 1.150 308 E CA -1.848 54.501 56.400 -0.085 0.000 0.926 308 E CB 0.517 30.175 29.700 -0.070 0.000 1.074 308 E HN 0.285 nan 8.360 nan 0.000 0.449 309 P HA -0.157 nan 4.420 nan 0.000 0.216 309 P C 0.377 177.660 177.300 -0.029 0.000 1.150 309 P CA 1.685 64.768 63.100 -0.028 0.000 0.843 309 P CB 0.229 31.912 31.700 -0.029 0.000 0.787 310 R N -1.848 118.612 120.500 -0.068 0.000 2.566 310 R HA 0.285 4.622 4.340 -0.005 0.000 0.388 310 R C -0.011 176.214 176.300 -0.125 0.000 0.989 310 R CA 0.102 56.131 56.100 -0.118 0.000 1.164 310 R CB 0.671 30.900 30.300 -0.118 0.000 1.459 310 R HN 0.173 nan 8.270 nan 0.000 0.553 311 S N -1.091 114.542 115.700 -0.110 0.000 2.550 311 S HA 0.571 5.038 4.470 -0.005 0.000 0.270 311 S C -0.873 173.639 174.600 -0.145 0.000 1.145 311 S CA -0.754 57.386 58.200 -0.099 0.000 0.852 311 S CB 2.500 65.657 63.200 -0.070 0.000 1.119 311 S HN -0.128 nan 8.310 nan 0.000 0.465 312 V N 1.782 121.622 119.914 -0.123 0.000 2.531 312 V HA 0.579 4.696 4.120 -0.005 0.000 0.301 312 V C -0.809 175.280 176.094 -0.009 0.000 1.034 312 V CA -0.640 61.543 62.300 -0.194 0.000 0.865 312 V CB 1.820 33.361 31.823 -0.470 0.000 0.995 312 V HN 0.872 nan 8.190 nan 0.000 0.424 313 V N 5.466 125.343 119.914 -0.060 0.000 2.347 313 V HA 0.691 4.808 4.120 -0.005 0.000 0.280 313 V C -0.336 175.716 176.094 -0.069 0.000 1.021 313 V CA -0.507 61.767 62.300 -0.043 0.000 0.847 313 V CB 1.613 33.394 31.823 -0.070 0.000 0.990 313 V HN 0.619 nan 8.190 nan 0.000 0.444 314 V N 5.182 125.086 119.914 -0.016 0.000 2.817 314 V HA 0.499 4.616 4.120 -0.005 0.000 0.303 314 V C 0.247 176.286 176.094 -0.090 0.000 1.151 314 V CA -0.221 62.002 62.300 -0.129 0.000 0.929 314 V CB 1.615 33.405 31.823 -0.055 0.000 1.030 314 V HN 1.043 nan 8.190 nan 0.000 0.427 315 N N 4.403 122.909 118.700 -0.322 0.000 2.740 315 N HA -0.183 4.554 4.740 -0.005 0.000 0.248 315 N C 0.931 176.447 175.510 0.009 0.000 1.062 315 N CA 1.107 54.127 53.050 -0.050 0.000 0.704 315 N CB -0.773 37.808 38.487 0.157 0.000 0.968 315 N HN 2.167 nan 8.380 nan 0.000 0.547 316 G N -0.646 108.120 108.800 -0.055 0.000 2.148 316 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.254 316 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.254 316 G C 0.006 174.859 174.900 -0.079 0.000 0.981 316 G CA 0.677 45.751 45.100 -0.043 0.000 0.670 316 G HN 0.527 nan 8.290 nan 0.000 0.528 317 I N -0.809 119.696 120.570 -0.108 0.000 2.582 317 I HA 0.517 4.684 4.170 -0.005 0.000 0.292 317 I C 0.230 176.093 176.117 -0.423 0.000 1.066 317 I CA -1.113 60.013 61.300 -0.289 0.000 1.053 317 I CB 2.166 39.948 38.000 -0.364 0.000 1.241 317 I HN 0.074 nan 8.210 nan 0.000 0.421 318 R N 4.764 124.964 120.500 -0.499 0.000 2.294 318 R HA 0.548 4.885 4.340 -0.005 0.000 0.319 318 R C -1.726 174.235 176.300 -0.564 0.000 0.984 318 R CA -0.401 55.471 56.100 -0.380 0.000 0.861 318 R CB 0.782 30.957 30.300 -0.209 0.000 1.104 318 R HN 0.469 nan 8.270 nan 0.000 0.451 319 F N 6.801 126.695 119.950 -0.095 0.000 2.363 319 F HA 0.351 4.875 4.527 -0.005 0.000 0.366 319 F C -1.778 173.960 175.800 -0.103 0.000 1.083 319 F CA -2.173 55.773 58.000 -0.089 0.000 1.176 319 F CB 1.193 40.139 39.000 -0.091 0.000 1.432 319 F HN 0.372 nan 8.300 nan 0.000 0.482 320 P HA 0.085 nan 4.420 nan 0.000 0.273 320 P C 0.075 177.363 177.300 -0.021 0.000 1.250 320 P CA 0.020 63.107 63.100 -0.022 0.000 0.793 320 P CB 1.099 32.775 31.700 -0.040 0.000 1.011 321 S N -2.649 113.004 115.700 -0.079 0.000 3.748 321 S HA -0.073 4.394 4.470 -0.005 0.000 0.329 321 S C -0.152 174.367 174.600 -0.135 0.000 1.104 321 S CA 0.542 58.672 58.200 -0.117 0.000 0.954 321 S CB -1.957 61.209 63.200 -0.056 0.000 0.910 321 S HN 0.420 nan 8.310 nan 0.000 0.494 322 V N 1.863 121.683 119.914 -0.157 0.000 2.419 322 V HA 0.318 4.435 4.120 -0.005 0.000 0.287 322 V C 0.127 176.137 176.094 -0.141 0.000 1.017 322 V CA -0.822 61.410 62.300 -0.114 0.000 0.844 322 V CB 1.196 32.985 31.823 -0.056 0.000 1.011 322 V HN 0.523 nan 8.190 nan 0.000 0.429 323 H N 3.474 122.546 119.070 0.003 0.000 2.964 323 H HA 0.087 4.640 4.556 -0.005 0.000 0.328 323 H C 0.919 176.258 175.328 0.019 0.000 1.030 323 H CA -0.247 55.801 56.048 0.001 0.000 1.445 323 H CB 1.019 30.782 29.762 0.003 0.000 1.449 323 H HN 0.571 nan 8.280 nan 0.000 0.581 324 L N 3.828 125.121 121.223 0.116 0.000 2.043 324 L HA -0.219 4.118 4.340 -0.005 0.000 0.212 324 L C 2.207 179.151 176.870 0.123 0.000 1.075 324 L CA 1.862 56.759 54.840 0.096 0.000 0.752 324 L CB -0.504 41.581 42.059 0.043 0.000 0.891 324 L HN 0.649 nan 8.230 nan 0.000 0.432 325 K N -0.916 119.539 120.400 0.092 0.000 2.026 325 K HA -0.200 4.117 4.320 -0.005 0.000 0.208 325 K C 1.754 178.382 176.600 0.047 0.000 1.048 325 K CA 1.837 58.151 56.287 0.047 0.000 0.929 325 K CB -0.146 32.356 32.500 0.004 0.000 0.713 325 K HN 0.389 nan 8.250 nan 0.000 0.439 326 D N -0.377 120.072 120.400 0.082 0.000 2.117 326 D HA -0.178 4.459 4.640 -0.005 0.000 0.198 326 D C 1.743 178.076 176.300 0.054 0.000 0.982 326 D CA 0.976 55.014 54.000 0.064 0.000 0.828 326 D CB -0.440 40.422 40.800 0.102 0.000 0.967 326 D HN 0.270 nan 8.370 nan 0.000 0.464 327 Y N 1.698 121.972 120.300 -0.044 0.000 2.081 327 Y HA -0.214 4.334 4.550 -0.004 0.000 0.280 327 Y C 2.219 178.037 175.900 -0.137 0.000 1.163 327 Y CA 1.532 59.572 58.100 -0.100 0.000 1.135 327 Y CB -0.558 37.832 38.460 -0.117 0.000 0.970 327 Y HN -0.095 nan 8.280 nan 0.000 0.498 328 L N -0.934 120.187 121.223 -0.170 0.000 2.141 328 L HA -0.203 4.134 4.340 -0.005 0.000 0.209 328 L C 2.312 179.087 176.870 -0.159 0.000 1.094 328 L CA 1.645 56.312 54.840 -0.290 0.000 0.763 328 L CB -0.802 41.207 42.059 -0.084 0.000 0.908 328 L HN 0.240 nan 8.230 nan 0.000 0.437 329 T N -0.899 113.605 114.554 -0.083 0.000 2.777 329 T HA -0.208 4.139 4.350 -0.005 0.000 0.266 329 T C 2.030 176.691 174.700 -0.064 0.000 1.040 329 T CA 1.337 63.411 62.100 -0.043 0.000 1.141 329 T CB -0.116 68.737 68.868 -0.024 0.000 0.868 329 T HN 0.254 nan 8.240 nan 0.000 0.444 330 R N 0.258 120.695 120.500 -0.105 0.000 2.062 330 R HA 0.036 4.372 4.340 -0.005 0.000 0.229 330 R C 2.369 178.587 176.300 -0.136 0.000 1.128 330 R CA 0.841 56.880 56.100 -0.103 0.000 0.960 330 R CB -0.519 29.723 30.300 -0.097 0.000 0.855 330 R HN 0.219 nan 8.270 nan 0.000 0.432 331 L N 0.991 122.050 121.223 -0.273 0.000 2.043 331 L HA -0.129 4.208 4.340 -0.005 0.000 0.212 331 L C 2.212 179.073 176.870 -0.016 0.000 1.075 331 L CA 2.211 56.893 54.840 -0.263 0.000 0.752 331 L CB -0.828 40.837 42.059 -0.657 0.000 0.891 331 L HN 0.306 nan 8.230 nan 0.000 0.432 332 A N -1.217 121.631 122.820 0.047 0.000 1.940 332 A HA -0.288 4.029 4.320 -0.005 0.000 0.219 332 A C 2.170 179.785 177.584 0.051 0.000 1.176 332 A CA 2.007 54.127 52.037 0.140 0.000 0.631 332 A CB -0.569 18.501 19.000 0.117 0.000 0.814 332 A HN 0.690 nan 8.150 nan 0.000 0.446 333 Q N -1.050 118.756 119.800 0.010 0.000 2.230 333 Q HA -0.041 4.296 4.340 -0.005 0.000 0.202 333 Q C 1.421 177.421 176.000 0.000 0.000 0.963 333 Q CA 1.064 56.867 55.803 0.000 0.000 0.866 333 Q CB 0.066 28.797 28.738 -0.012 0.000 0.931 333 Q HN 0.439 nan 8.270 nan 0.000 0.452 334 K N -0.267 120.132 120.400 -0.003 0.000 2.367 334 K HA 0.169 4.486 4.320 -0.005 0.000 0.195 334 K C 0.471 177.080 176.600 0.015 0.000 1.060 334 K CA 0.016 56.301 56.287 -0.002 0.000 1.022 334 K CB 0.467 32.955 32.500 -0.021 0.000 0.894 334 K HN 0.018 nan 8.250 nan 0.000 0.540 335 V N 1.667 121.603 119.914 0.037 0.000 2.924 335 V HA 0.101 4.218 4.120 -0.005 0.000 0.305 335 V C 0.233 176.345 176.094 0.029 0.000 1.073 335 V CA 0.016 62.351 62.300 0.058 0.000 1.098 335 V CB 1.493 33.395 31.823 0.132 0.000 1.000 335 V HN 0.258 nan 8.190 nan 0.000 0.484 336 S N 4.554 120.270 115.700 0.026 0.000 2.687 336 S HA 0.457 4.924 4.470 -0.005 0.000 0.283 336 S C -0.328 174.272 174.600 -0.000 0.000 1.170 336 S CA -0.854 57.353 58.200 0.012 0.000 1.008 336 S CB 0.881 64.090 63.200 0.016 0.000 1.026 336 S HN 0.735 nan 8.310 nan 0.000 0.541 337 K N 3.083 123.481 120.400 -0.002 0.000 2.402 337 K HA 0.149 4.465 4.320 -0.005 0.000 0.285 337 K C -0.549 176.052 176.600 0.001 0.000 1.054 337 K CA 0.170 56.453 56.287 -0.007 0.000 1.001 337 K CB 0.234 32.740 32.500 0.010 0.000 0.946 337 K HN 0.416 nan 8.250 nan 0.000 0.473 338 K N 2.478 122.872 120.400 -0.010 0.000 2.606 338 K HA 0.092 4.409 4.320 -0.005 0.000 0.196 338 K C 0.676 177.284 176.600 0.013 0.000 1.048 338 K CA -0.253 56.037 56.287 0.005 0.000 1.017 338 K CB 0.711 33.217 32.500 0.009 0.000 1.413 338 K HN 0.566 nan 8.250 nan 0.000 0.568 339 T N -2.932 111.642 114.554 0.033 0.000 3.129 339 T HA 0.017 4.363 4.350 -0.005 0.000 0.251 339 T C 1.779 176.524 174.700 0.075 0.000 1.117 339 T CA 0.513 62.650 62.100 0.061 0.000 1.034 339 T CB 0.175 69.085 68.868 0.071 0.000 0.968 339 T HN 0.381 nan 8.240 nan 0.000 0.526 340 G N 1.817 110.653 108.800 0.059 0.000 2.513 340 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.219 340 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.219 340 G C 1.781 176.748 174.900 0.111 0.000 1.160 340 G CA 0.890 46.033 45.100 0.070 0.000 0.767 340 G HN 0.732 nan 8.290 nan 0.000 0.571 341 A N 0.014 122.890 122.820 0.095 0.000 1.897 341 A HA 0.189 4.506 4.320 -0.005 0.000 0.215 341 A C 2.359 180.075 177.584 0.220 0.000 1.181 341 A CA 1.594 53.708 52.037 0.128 0.000 0.620 341 A CB -0.430 18.610 19.000 0.066 0.000 0.821 341 A HN 0.415 nan 8.150 nan 0.000 0.443 342 L N 0.450 121.776 121.223 0.173 0.000 2.017 342 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 342 L C 1.665 178.683 176.870 0.246 0.000 1.073 342 L CA 2.518 57.485 54.840 0.211 0.000 0.745 342 L CB -0.757 41.404 42.059 0.170 0.000 0.894 342 L HN 0.371 nan 8.230 nan 0.000 0.432 343 D N -0.828 119.683 120.400 0.185 0.000 2.116 343 D HA -0.293 4.344 4.640 -0.005 0.000 0.193 343 D C 2.058 178.456 176.300 0.163 0.000 0.998 343 D CA 1.808 55.896 54.000 0.147 0.000 0.836 343 D CB -0.515 40.358 40.800 0.121 0.000 0.951 343 D HN 0.427 nan 8.370 nan 0.000 0.449 344 F N 0.628 120.629 119.950 0.085 0.000 2.134 344 F HA -0.191 4.333 4.527 -0.005 0.000 0.299 344 F C 2.153 178.011 175.800 0.096 0.000 1.097 344 F CA 0.999 59.044 58.000 0.075 0.000 1.264 344 F CB -0.396 38.650 39.000 0.078 0.000 1.001 344 F HN -0.099 nan 8.300 nan 0.000 0.479 345 F N 1.512 121.534 119.950 0.120 0.000 2.095 345 F HA -0.211 4.313 4.527 -0.005 0.000 0.298 345 F C 2.243 178.000 175.800 -0.072 0.000 1.104 345 F CA 1.893 59.905 58.000 0.021 0.000 1.232 345 F CB -0.587 38.456 39.000 0.073 0.000 0.987 345 F HN -0.218 nan 8.300 nan 0.000 0.475 346 K N 0.545 120.823 120.400 -0.204 0.000 2.097 346 K HA -0.108 4.209 4.320 -0.005 0.000 0.205 346 K C 2.401 178.824 176.600 -0.294 0.000 1.050 346 K CA 1.382 57.481 56.287 -0.313 0.000 0.938 346 K CB -0.959 31.496 32.500 -0.074 0.000 0.718 346 K HN 0.494 nan 8.250 nan 0.000 0.442 347 S N 1.209 116.765 115.700 -0.240 0.000 2.447 347 S HA -0.044 4.423 4.470 -0.005 0.000 0.233 347 S C 2.086 176.489 174.600 -0.328 0.000 1.006 347 S CA 0.534 58.590 58.200 -0.239 0.000 0.957 347 S CB -0.512 62.569 63.200 -0.198 0.000 0.773 347 S HN 0.195 nan 8.310 nan 0.000 0.507 348 L N 1.406 122.356 121.223 -0.456 0.000 2.187 348 L HA -0.102 4.234 4.340 -0.005 0.000 0.213 348 L C 1.236 177.932 176.870 -0.291 0.000 1.100 348 L CA 1.200 55.792 54.840 -0.414 0.000 0.765 348 L CB -1.208 40.606 42.059 -0.408 0.000 0.904 348 L HN 0.483 nan 8.230 nan 0.000 0.437 349 N N -1.056 117.460 118.700 -0.306 0.000 2.714 349 N HA -0.230 4.506 4.740 -0.005 0.000 0.250 349 N C 1.004 176.396 175.510 -0.197 0.000 1.117 349 N CA 0.448 53.363 53.050 -0.224 0.000 0.719 349 N CB -0.337 38.057 38.487 -0.155 0.000 1.081 349 N HN 0.468 nan 8.380 nan 0.000 0.557 350 A N 0.347 123.016 122.820 -0.252 0.000 2.172 350 A HA 0.330 4.647 4.320 -0.005 0.000 0.216 350 A C 1.505 179.027 177.584 -0.103 0.000 1.154 350 A CA 1.876 53.820 52.037 -0.156 0.000 0.701 350 A CB -0.322 18.599 19.000 -0.132 0.000 0.789 350 A HN 1.036 nan 8.150 nan 0.000 0.465 351 G N -0.808 107.917 108.800 -0.126 0.000 2.697 351 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.240 351 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.240 351 G C -0.397 174.503 174.900 -0.001 0.000 1.346 351 G CA 0.123 45.187 45.100 -0.060 0.000 0.887 351 G HN 0.624 nan 8.290 nan 0.000 0.569 352 E N -1.210 119.006 120.200 0.027 0.000 2.316 352 E HA 0.589 4.936 4.350 -0.005 0.000 0.258 352 E C -0.079 176.529 176.600 0.014 0.000 0.952 352 E CA -1.185 55.259 56.400 0.073 0.000 0.818 352 E CB 1.766 31.522 29.700 0.094 0.000 1.260 352 E HN 0.543 nan 8.360 nan 0.000 0.416 353 L N 1.896 123.098 121.223 -0.034 0.000 2.615 353 L HA -0.074 4.263 4.340 -0.005 0.000 0.284 353 L C -0.001 176.822 176.870 -0.078 0.000 1.237 353 L CA 0.537 55.284 54.840 -0.154 0.000 0.905 353 L CB -0.003 41.842 42.059 -0.358 0.000 1.149 353 L HN 0.348 nan 8.230 nan 0.000 0.499 354 K N 5.571 125.927 120.400 -0.073 0.000 2.278 354 K HA 0.212 4.529 4.320 -0.005 0.000 0.289 354 K C -0.705 175.871 176.600 -0.039 0.000 1.080 354 K CA 0.263 56.524 56.287 -0.043 0.000 0.934 354 K CB 0.014 32.492 32.500 -0.037 0.000 1.093 354 K HN 0.489 nan 8.250 nan 0.000 0.459 355 K N 2.707 123.092 120.400 -0.026 0.000 2.138 355 K HA 0.494 4.811 4.320 -0.005 0.000 0.263 355 K C -0.433 176.160 176.600 -0.012 0.000 0.965 355 K CA -1.001 55.275 56.287 -0.018 0.000 0.868 355 K CB 1.753 34.247 32.500 -0.009 0.000 1.083 355 K HN 0.682 nan 8.250 nan 0.000 0.443 356 A N 1.554 124.368 122.820 -0.011 0.000 2.366 356 A HA 0.509 4.826 4.320 -0.005 0.000 0.249 356 A C -0.057 177.525 177.584 -0.004 0.000 1.084 356 A CA -0.244 51.789 52.037 -0.007 0.000 0.794 356 A CB 0.405 19.400 19.000 -0.007 0.000 1.034 356 A HN 0.796 nan 8.150 nan 0.000 0.491 357 A N 1.741 124.560 122.820 -0.002 0.000 2.271 357 A HA 0.670 4.987 4.320 -0.005 0.000 0.288 357 A C -2.333 175.252 177.584 0.002 0.000 1.094 357 A CA -1.568 50.470 52.037 0.001 0.000 0.828 357 A CB -0.641 18.360 19.000 0.001 0.000 1.091 357 A HN 0.652 nan 8.150 nan 0.000 0.493 358 P HA 0.227 nan 4.420 nan 0.000 0.260 358 P C -0.229 177.075 177.300 0.006 0.000 1.172 358 P CA 0.643 63.747 63.100 0.006 0.000 0.760 358 P CB 0.378 32.083 31.700 0.008 0.000 0.773 359 A N 2.896 125.720 122.820 0.008 0.000 2.287 359 A HA 0.246 4.563 4.320 -0.005 0.000 0.273 359 A C 0.232 177.822 177.584 0.011 0.000 1.091 359 A CA -0.441 51.602 52.037 0.009 0.000 0.817 359 A CB 0.034 19.040 19.000 0.010 0.000 1.069 359 A HN 0.495 nan 8.150 nan 0.000 0.492 360 D N 1.098 121.505 120.400 0.011 0.000 2.451 360 D HA 0.075 4.712 4.640 -0.005 0.000 0.254 360 D C -1.169 175.140 176.300 0.015 0.000 1.204 360 D CA -1.179 52.827 54.000 0.011 0.000 0.896 360 D CB 0.720 41.526 40.800 0.010 0.000 1.136 360 D HN 0.178 nan 8.370 nan 0.000 0.499 361 P HA -0.101 nan 4.420 nan 0.000 0.221 361 P C 0.645 177.958 177.300 0.021 0.000 1.145 361 P CA 0.658 63.770 63.100 0.021 0.000 0.795 361 P CB 0.353 32.065 31.700 0.020 0.000 0.775 362 S N -1.083 114.627 115.700 0.017 0.000 2.556 362 S HA 0.305 4.772 4.470 -0.005 0.000 0.216 362 S C 1.115 175.724 174.600 0.015 0.000 0.970 362 S CA -0.210 57.999 58.200 0.015 0.000 0.912 362 S CB -0.157 63.050 63.200 0.011 0.000 0.790 362 S HN 0.215 nan 8.310 nan 0.000 0.504 363 A N 2.822 125.652 122.820 0.016 0.000 2.351 363 A HA 0.536 4.853 4.320 -0.005 0.000 0.257 363 A C -2.576 175.021 177.584 0.022 0.000 1.087 363 A CA -1.483 50.564 52.037 0.016 0.000 0.798 363 A CB -0.301 18.707 19.000 0.014 0.000 1.033 363 A HN 0.078 nan 8.150 nan 0.000 0.488 364 P HA 0.075 nan 4.420 nan 0.000 0.264 364 P C -0.350 176.975 177.300 0.041 0.000 1.183 364 P CA -0.057 63.062 63.100 0.032 0.000 0.763 364 P CB 0.209 31.927 31.700 0.028 0.000 0.807 365 L N 5.841 127.100 121.223 0.059 0.000 2.455 365 L HA 0.208 4.545 4.340 -0.005 0.000 0.272 365 L C -0.237 176.666 176.870 0.054 0.000 1.174 365 L CA 0.150 55.028 54.840 0.063 0.000 0.869 365 L CB 0.069 42.184 42.059 0.092 0.000 1.130 365 L HN 0.203 nan 8.230 nan 0.000 0.474 366 V N 2.252 122.188 119.914 0.036 0.000 2.960 366 V HA 0.526 4.643 4.120 -0.005 0.000 0.315 366 V C 0.932 177.034 176.094 0.013 0.000 1.087 366 V CA -0.528 61.788 62.300 0.025 0.000 0.982 366 V CB 1.442 33.275 31.823 0.017 0.000 1.039 366 V HN 0.826 nan 8.190 nan 0.000 0.437 367 N N 2.611 121.316 118.700 0.008 0.000 2.060 367 N HA -0.229 4.508 4.740 -0.005 0.000 0.195 367 N C 1.680 177.184 175.510 -0.011 0.000 1.028 367 N CA 2.835 55.883 53.050 -0.003 0.000 0.861 367 N CB -0.284 38.202 38.487 -0.001 0.000 1.029 367 N HN 1.028 nan 8.380 nan 0.000 0.428 368 A N -0.260 122.556 122.820 -0.007 0.000 1.978 368 A HA -0.164 4.153 4.320 -0.005 0.000 0.220 368 A C 2.163 179.737 177.584 -0.016 0.000 1.170 368 A CA 1.931 53.962 52.037 -0.011 0.000 0.636 368 A CB -0.806 18.190 19.000 -0.008 0.000 0.810 368 A HN 0.540 nan 8.150 nan 0.000 0.448 369 E N 0.453 120.646 120.200 -0.011 0.000 2.047 369 E HA -0.121 4.226 4.350 -0.005 0.000 0.191 369 E C 1.716 178.296 176.600 -0.033 0.000 0.987 369 E CA 1.341 57.734 56.400 -0.012 0.000 0.799 369 E CB -0.422 29.280 29.700 0.004 0.000 0.752 369 E HN 0.630 nan 8.360 nan 0.000 0.449 370 I N 0.697 121.242 120.570 -0.042 0.000 2.091 370 I HA -0.357 3.810 4.170 -0.005 0.000 0.239 370 I C 2.439 178.465 176.117 -0.152 0.000 1.061 370 I CA 1.451 62.694 61.300 -0.095 0.000 1.317 370 I CB -0.659 37.290 38.000 -0.086 0.000 1.031 370 I HN 0.216 nan 8.210 nan 0.000 0.401 371 A N 0.497 123.256 122.820 -0.102 0.000 1.940 371 A HA -0.251 4.066 4.320 -0.005 0.000 0.219 371 A C 2.451 179.984 177.584 -0.084 0.000 1.176 371 A CA 1.838 53.819 52.037 -0.094 0.000 0.631 371 A CB -0.697 18.281 19.000 -0.036 0.000 0.814 371 A HN 0.390 nan 8.150 nan 0.000 0.446 372 R N -0.447 120.017 120.500 -0.060 0.000 2.070 372 R HA -0.167 4.170 4.340 -0.005 0.000 0.233 372 R C 2.367 178.635 176.300 -0.053 0.000 1.137 372 R CA 1.869 57.945 56.100 -0.040 0.000 0.945 372 R CB -0.325 29.962 30.300 -0.022 0.000 0.845 372 R HN 0.688 nan 8.270 nan 0.000 0.430 373 Q N -0.313 119.445 119.800 -0.070 0.000 2.167 373 Q HA -0.097 4.240 4.340 -0.005 0.000 0.202 373 Q C 2.164 178.099 176.000 -0.109 0.000 0.970 373 Q CA 1.439 57.206 55.803 -0.059 0.000 0.855 373 Q CB 0.149 28.869 28.738 -0.029 0.000 0.911 373 Q HN 0.241 nan 8.270 nan 0.000 0.438 374 V N 1.281 121.044 119.914 -0.251 0.000 2.358 374 V HA -0.241 3.876 4.120 -0.005 0.000 0.246 374 V C 2.177 178.193 176.094 -0.130 0.000 1.047 374 V CA 1.972 64.074 62.300 -0.330 0.000 1.035 374 V CB -0.512 30.969 31.823 -0.571 0.000 0.658 374 V HN 0.409 nan 8.190 nan 0.000 0.452 375 E N 0.550 120.695 120.200 -0.093 0.000 2.204 375 E HA -0.198 4.149 4.350 -0.005 0.000 0.195 375 E C 2.039 178.632 176.600 -0.012 0.000 0.990 375 E CA 1.168 57.546 56.400 -0.036 0.000 0.821 375 E CB -0.169 29.521 29.700 -0.016 0.000 0.750 375 E HN 0.588 nan 8.360 nan 0.000 0.477 376 A N 0.329 123.142 122.820 -0.012 0.000 2.168 376 A HA 0.011 4.328 4.320 -0.005 0.000 0.215 376 A C 1.830 179.426 177.584 0.020 0.000 1.152 376 A CA 0.408 52.449 52.037 0.008 0.000 0.716 376 A CB -0.154 18.852 19.000 0.010 0.000 0.794 376 A HN 0.294 nan 8.150 nan 0.000 0.465 377 L N -0.319 120.918 121.223 0.023 0.000 2.567 377 L HA 0.214 4.550 4.340 -0.005 0.000 0.225 377 L C 0.009 176.901 176.870 0.037 0.000 1.119 377 L CA -0.241 54.627 54.840 0.048 0.000 0.871 377 L CB -0.149 41.965 42.059 0.091 0.000 1.036 377 L HN 0.247 nan 8.230 nan 0.000 0.459 378 L N 1.025 122.260 121.223 0.021 0.000 2.367 378 L HA 0.279 4.616 4.340 -0.005 0.000 0.275 378 L C 0.376 177.255 176.870 0.015 0.000 1.129 378 L CA 0.147 54.995 54.840 0.015 0.000 0.839 378 L CB 0.576 42.638 42.059 0.005 0.000 1.133 378 L HN 0.181 nan 8.230 nan 0.000 0.453 379 T N -0.613 113.950 114.554 0.014 0.000 2.787 379 T HA 0.377 4.724 4.350 -0.005 0.000 0.297 379 T C -2.397 172.308 174.700 0.007 0.000 1.221 379 T CA -1.574 60.534 62.100 0.012 0.000 1.006 379 T CB 1.946 70.825 68.868 0.017 0.000 1.328 379 T HN 0.121 nan 8.240 nan 0.000 0.509 380 P HA -0.093 nan 4.420 nan 0.000 0.217 380 P C 0.583 177.886 177.300 0.006 0.000 1.158 380 P CA 1.446 64.544 63.100 -0.002 0.000 0.887 380 P CB -0.213 31.483 31.700 -0.005 0.000 0.792 381 N N -2.069 116.638 118.700 0.013 0.000 2.327 381 N HA 0.075 4.812 4.740 -0.005 0.000 0.231 381 N C -0.578 174.954 175.510 0.036 0.000 1.130 381 N CA 0.245 53.309 53.050 0.023 0.000 0.845 381 N CB -0.142 38.356 38.487 0.018 0.000 1.073 381 N HN 0.037 nan 8.380 nan 0.000 0.496 382 T N -0.276 114.297 114.554 0.031 0.000 2.867 382 T HA 0.425 4.771 4.350 -0.005 0.000 0.282 382 T C -0.029 174.687 174.700 0.026 0.000 1.000 382 T CA -0.245 61.876 62.100 0.034 0.000 1.042 382 T CB 1.632 70.516 68.868 0.026 0.000 0.973 382 T HN -0.133 nan 8.240 nan 0.000 0.465 383 T N 2.476 117.043 114.554 0.021 0.000 2.841 383 T HA 0.478 4.825 4.350 -0.005 0.000 0.285 383 T C -0.504 174.136 174.700 -0.100 0.000 0.991 383 T CA -0.475 61.593 62.100 -0.054 0.000 0.966 383 T CB 1.104 69.919 68.868 -0.088 0.000 0.962 383 T HN 0.323 nan 8.240 nan 0.000 0.438 384 V N 5.411 125.251 119.914 -0.123 0.000 2.350 384 V HA 0.373 4.490 4.120 -0.005 0.000 0.276 384 V C -0.031 175.968 176.094 -0.159 0.000 1.028 384 V CA -0.939 61.297 62.300 -0.106 0.000 0.860 384 V CB 0.936 32.710 31.823 -0.083 0.000 0.990 384 V HN 0.724 nan 8.190 nan 0.000 0.453 385 I N 4.615 125.102 120.570 -0.139 0.000 2.379 385 I HA 0.446 4.613 4.170 -0.005 0.000 0.290 385 I C 0.646 176.778 176.117 0.025 0.000 1.063 385 I CA 0.040 61.275 61.300 -0.109 0.000 1.351 385 I CB 0.853 38.725 38.000 -0.213 0.000 1.410 385 I HN 0.670 nan 8.210 nan 0.000 0.505 386 A N 5.957 128.868 122.820 0.151 0.000 2.285 386 A HA 0.504 4.821 4.320 -0.005 0.000 0.310 386 A C 0.048 177.941 177.584 0.516 0.000 1.266 386 A CA -0.626 51.568 52.037 0.262 0.000 0.832 386 A CB 0.608 19.721 19.000 0.188 0.000 1.163 386 A HN 0.651 nan 8.150 nan 0.000 0.499 387 E N 1.797 122.208 120.200 0.352 0.000 2.390 387 E HA 0.293 4.640 4.350 -0.005 0.000 0.261 387 E C 0.121 176.728 176.600 0.012 0.000 1.076 387 E CA 0.243 56.828 56.400 0.307 0.000 0.905 387 E CB 0.484 30.281 29.700 0.163 0.000 0.984 387 E HN 0.527 nan 8.360 nan 0.000 0.427 388 T N 3.005 117.437 114.554 -0.202 0.000 2.822 388 T HA 0.462 4.809 4.350 -0.005 0.000 0.288 388 T C 0.194 174.466 174.700 -0.714 0.000 0.991 388 T CA 0.985 62.467 62.100 -1.031 0.000 1.176 388 T CB -0.238 68.252 68.868 -0.630 0.000 0.951 388 T HN 0.696 nan 8.240 nan 0.000 0.526 389 G N 3.181 111.466 108.800 -0.859 0.000 2.320 389 G HA2 0.011 3.968 3.960 -0.005 0.000 0.274 389 G HA3 0.011 3.968 3.960 -0.005 0.000 0.274 389 G C 0.190 175.032 174.900 -0.097 0.000 1.324 389 G CA -0.177 44.731 45.100 -0.320 0.000 0.957 389 G HN 0.472 nan 8.290 nan 0.000 0.481 390 D N -0.106 120.330 120.400 0.059 0.000 2.263 390 D HA -0.006 4.631 4.640 -0.005 0.000 0.208 390 D C 2.446 178.886 176.300 0.233 0.000 0.971 390 D CA 1.799 55.928 54.000 0.215 0.000 0.867 390 D CB -0.039 40.824 40.800 0.105 0.000 0.929 390 D HN 0.249 nan 8.370 nan 0.000 0.492 391 S N -0.384 115.389 115.700 0.122 0.000 2.400 391 S HA -0.165 4.302 4.470 -0.005 0.000 0.232 391 S C 1.460 176.237 174.600 0.295 0.000 1.025 391 S CA 0.614 58.908 58.200 0.156 0.000 0.993 391 S CB -0.284 62.984 63.200 0.114 0.000 0.808 391 S HN 0.457 nan 8.310 nan 0.000 0.478 392 W N 1.176 122.495 121.300 0.032 0.000 2.318 392 W HA -0.084 4.572 4.660 -0.007 0.000 0.313 392 W C 1.839 178.263 176.519 -0.160 0.000 1.221 392 W CA 0.580 57.828 57.345 -0.162 0.000 1.266 392 W CB -1.349 27.717 29.460 -0.657 0.000 1.150 392 W HN 0.350 nan 8.180 nan 0.000 0.496 393 F N -0.001 120.118 119.950 0.282 0.000 2.187 393 F HA -0.116 4.407 4.527 -0.005 0.000 0.295 393 F C 2.259 178.152 175.800 0.154 0.000 1.091 393 F CA 1.143 59.252 58.000 0.183 0.000 1.308 393 F CB -1.227 37.797 39.000 0.040 0.000 1.030 393 F HN -0.199 nan 8.300 nan 0.000 0.487 394 N N 0.771 119.646 118.700 0.292 0.000 2.069 394 N HA -0.194 4.543 4.740 -0.005 0.000 0.191 394 N C 2.057 177.658 175.510 0.152 0.000 1.031 394 N CA 1.601 54.752 53.050 0.168 0.000 0.852 394 N CB -0.723 37.825 38.487 0.101 0.000 1.018 394 N HN 0.286 nan 8.380 nan 0.000 0.423 395 A N 0.816 123.744 122.820 0.179 0.000 1.933 395 A HA -0.187 4.130 4.320 -0.005 0.000 0.218 395 A C 2.218 179.911 177.584 0.182 0.000 1.175 395 A CA 1.573 53.695 52.037 0.142 0.000 0.628 395 A CB -0.628 18.460 19.000 0.145 0.000 0.814 395 A HN 0.261 nan 8.150 nan 0.000 0.444 396 Q N -0.032 119.934 119.800 0.276 0.000 2.170 396 Q HA -0.090 4.247 4.340 -0.005 0.000 0.203 396 Q C 1.983 178.191 176.000 0.346 0.000 0.976 396 Q CA 1.719 57.701 55.803 0.299 0.000 0.858 396 Q CB -0.255 28.673 28.738 0.317 0.000 0.907 396 Q HN 0.679 nan 8.270 nan 0.000 0.433 397 R N -1.090 119.573 120.500 0.270 0.000 2.240 397 R HA 0.158 4.495 4.340 -0.005 0.000 0.203 397 R C 0.228 176.643 176.300 0.192 0.000 1.011 397 R CA 0.068 56.289 56.100 0.202 0.000 1.007 397 R CB 0.017 30.371 30.300 0.091 0.000 0.911 397 R HN 0.285 nan 8.270 nan 0.000 0.468 398 M N 1.239 120.938 119.600 0.166 0.000 2.238 398 M HA 0.086 4.563 4.480 -0.005 0.000 0.347 398 M C 0.372 176.763 176.300 0.153 0.000 1.173 398 M CA 0.107 55.476 55.300 0.115 0.000 1.147 398 M CB 0.653 33.287 32.600 0.057 0.000 1.547 398 M HN -0.306 nan 8.290 nan 0.000 0.455 399 K N 4.140 124.617 120.400 0.127 0.000 2.276 399 K HA 0.392 4.709 4.320 -0.005 0.000 0.285 399 K C -1.272 175.373 176.600 0.076 0.000 1.062 399 K CA -0.070 56.299 56.287 0.136 0.000 0.918 399 K CB 0.236 32.813 32.500 0.128 0.000 1.055 399 K HN 0.656 nan 8.250 nan 0.000 0.477 400 L N 7.352 128.608 121.223 0.055 0.000 2.257 400 L HA 0.335 4.672 4.340 -0.005 0.000 0.290 400 L C -2.040 174.827 176.870 -0.005 0.000 1.044 400 L CA -2.197 52.646 54.840 0.006 0.000 0.810 400 L CB 1.260 43.300 42.059 -0.032 0.000 1.193 400 L HN 0.338 nan 8.230 nan 0.000 0.425 401 P HA 0.073 nan 4.420 nan 0.000 0.271 401 P C -0.769 176.513 177.300 -0.030 0.000 1.218 401 P CA -0.494 62.601 63.100 -0.008 0.000 0.780 401 P CB 0.380 32.080 31.700 0.000 0.000 0.901 402 N N 1.705 120.380 118.700 -0.043 0.000 2.294 402 N HA 0.170 4.907 4.740 -0.005 0.000 0.263 402 N C 1.618 177.099 175.510 -0.048 0.000 1.281 402 N CA 1.889 54.900 53.050 -0.066 0.000 0.846 402 N CB -0.353 38.089 38.487 -0.074 0.000 1.061 402 N HN 0.767 nan 8.380 nan 0.000 0.478 403 G N 0.183 108.953 108.800 -0.050 0.000 2.313 403 G HA2 -0.204 3.752 3.960 -0.005 0.000 0.215 403 G HA3 -0.204 3.752 3.960 -0.005 0.000 0.215 403 G C 0.232 175.124 174.900 -0.014 0.000 1.023 403 G CA 0.070 45.152 45.100 -0.030 0.000 0.626 403 G HN 0.914 nan 8.290 nan 0.000 0.503 404 A N 1.421 124.230 122.820 -0.018 0.000 2.511 404 A HA 0.605 4.922 4.320 -0.005 0.000 0.242 404 A C 0.638 178.212 177.584 -0.017 0.000 1.069 404 A CA 0.535 52.564 52.037 -0.013 0.000 0.763 404 A CB 0.218 19.207 19.000 -0.018 0.000 1.001 404 A HN 0.443 nan 8.150 nan 0.000 0.498 405 R N 1.327 121.819 120.500 -0.013 0.000 2.711 405 R HA 0.622 4.959 4.340 -0.005 0.000 0.284 405 R C -1.218 175.026 176.300 -0.093 0.000 0.968 405 R CA -0.740 55.349 56.100 -0.018 0.000 0.924 405 R CB 1.552 31.875 30.300 0.038 0.000 1.162 405 R HN 0.421 nan 8.270 nan 0.000 0.465 406 V N 2.381 122.208 119.914 -0.146 0.000 2.555 406 V HA 0.315 4.432 4.120 -0.005 0.000 0.302 406 V C -0.231 175.685 176.094 -0.296 0.000 1.038 406 V CA -0.807 61.318 62.300 -0.292 0.000 0.887 406 V CB 2.221 33.775 31.823 -0.448 0.000 0.991 406 V HN 0.529 nan 8.190 nan 0.000 0.434 407 E N 3.423 123.460 120.200 -0.272 0.000 2.129 407 E HA 0.461 4.808 4.350 -0.005 0.000 0.268 407 E C -1.570 175.032 176.600 0.004 0.000 0.900 407 E CA -0.406 55.947 56.400 -0.079 0.000 0.755 407 E CB 1.925 31.632 29.700 0.011 0.000 1.117 407 E HN 0.515 nan 8.360 nan 0.000 0.410 408 Y N 0.510 120.804 120.300 -0.010 0.000 2.446 408 Y HA 0.230 4.777 4.550 -0.005 0.000 0.338 408 Y C 0.798 176.477 175.900 -0.368 0.000 1.055 408 Y CA -0.997 57.013 58.100 -0.150 0.000 1.101 408 Y CB 1.610 39.854 38.460 -0.361 0.000 1.221 408 Y HN 0.404 nan 8.280 nan 0.000 0.460 409 E N 3.384 123.332 120.200 -0.421 0.000 3.312 409 E HA 0.201 4.548 4.350 -0.005 0.000 0.215 409 E C 0.154 176.654 176.600 -0.166 0.000 1.160 409 E CA 0.055 56.084 56.400 -0.619 0.000 1.267 409 E CB 0.097 28.864 29.700 -1.554 0.000 1.361 409 E HN 0.818 nan 8.360 nan 0.000 0.433 410 M N 0.578 120.050 119.600 -0.212 0.000 2.558 410 M HA -0.071 4.406 4.480 -0.005 0.000 0.255 410 M C 1.885 178.143 176.300 -0.070 0.000 1.113 410 M CA 0.788 55.915 55.300 -0.289 0.000 1.097 410 M CB 0.289 32.395 32.600 -0.823 0.000 1.426 410 M HN 0.203 nan 8.290 nan 0.000 0.488 411 Q N 0.100 119.887 119.800 -0.021 0.000 2.061 411 Q HA -0.109 4.228 4.340 -0.005 0.000 0.195 411 Q C 1.802 177.925 176.000 0.205 0.000 0.967 411 Q CA 1.625 57.469 55.803 0.068 0.000 0.829 411 Q CB -0.335 28.447 28.738 0.074 0.000 0.900 411 Q HN 0.611 nan 8.270 nan 0.000 0.450 412 W N 0.460 121.750 121.300 -0.016 0.000 2.408 412 W HA 0.039 4.692 4.660 -0.011 0.000 0.311 412 W C 0.603 177.167 176.519 0.074 0.000 1.190 412 W CA 1.470 58.840 57.345 0.040 0.000 1.321 412 W CB -0.088 29.405 29.460 0.056 0.000 1.143 412 W HN 0.403 nan 8.180 nan 0.000 0.501 413 G N 1.040 109.952 108.800 0.186 0.000 2.272 413 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.280 413 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.280 413 G C -0.220 174.703 174.900 0.038 0.000 1.067 413 G CA 0.372 45.566 45.100 0.156 0.000 0.902 413 G HN 0.560 nan 8.290 nan 0.000 0.500 414 H N 0.868 119.937 119.070 -0.003 0.000 2.846 414 H HA 0.408 4.960 4.556 -0.006 0.000 0.278 414 H C 1.338 176.706 175.328 0.065 0.000 1.117 414 H CA -0.371 55.703 56.048 0.044 0.000 1.406 414 H CB 0.007 29.966 29.762 0.329 0.000 1.445 414 H HN 0.642 nan 8.280 nan 0.000 0.469 415 I N 1.441 122.048 120.570 0.062 0.000 2.710 415 I HA 0.236 4.403 4.170 -0.005 0.000 0.286 415 I C 1.205 177.501 176.117 0.298 0.000 1.181 415 I CA 0.881 62.244 61.300 0.104 0.000 1.430 415 I CB 0.583 38.541 38.000 -0.070 0.000 1.367 415 I HN 0.740 nan 8.210 nan 0.000 0.577 416 G N 4.720 113.664 108.800 0.239 0.000 2.234 416 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.235 416 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.235 416 G C 0.414 175.386 174.900 0.119 0.000 0.997 416 G CA 0.457 45.681 45.100 0.206 0.000 0.623 416 G HN 1.115 nan 8.290 nan 0.000 0.514 417 W N 2.771 123.955 121.300 -0.193 0.000 2.308 417 W HA -0.162 4.496 4.660 -0.004 0.000 0.301 417 W C 2.522 178.870 176.519 -0.284 0.000 1.220 417 W CA 3.451 60.369 57.345 -0.712 0.000 1.240 417 W CB -0.523 28.465 29.460 -0.787 0.000 1.142 417 W HN 0.733 nan 8.180 nan 0.000 0.521 418 S N -0.162 115.333 115.700 -0.341 0.000 2.399 418 S HA -0.197 4.270 4.470 -0.005 0.000 0.231 418 S C 1.667 176.003 174.600 -0.440 0.000 1.022 418 S CA 1.635 59.413 58.200 -0.702 0.000 0.983 418 S CB -0.963 62.147 63.200 -0.149 0.000 0.803 418 S HN 0.193 nan 8.310 nan 0.000 0.480 419 V N 3.061 122.862 119.914 -0.189 0.000 2.283 419 V HA 0.009 4.126 4.120 -0.005 0.000 0.243 419 V C -0.405 175.656 176.094 -0.055 0.000 1.039 419 V CA 1.581 63.846 62.300 -0.058 0.000 1.016 419 V CB -1.658 30.160 31.823 -0.010 0.000 0.650 419 V HN 0.383 nan 8.190 nan 0.000 0.449 420 P HA -0.086 nan 4.420 nan 0.000 0.217 420 P C 1.662 178.940 177.300 -0.036 0.000 1.150 420 P CA 1.884 65.010 63.100 0.043 0.000 0.832 420 P CB -0.135 31.640 31.700 0.126 0.000 0.787 421 A N 0.346 122.980 122.820 -0.310 0.000 1.902 421 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 421 A C 2.354 179.808 177.584 -0.218 0.000 1.181 421 A CA 2.194 53.985 52.037 -0.410 0.000 0.623 421 A CB -1.636 16.655 19.000 -1.181 0.000 0.818 421 A HN 0.195 nan 8.150 nan 0.000 0.443 422 A N -1.219 121.466 122.820 -0.226 0.000 1.933 422 A HA -0.021 4.296 4.320 -0.005 0.000 0.218 422 A C 2.010 179.654 177.584 0.100 0.000 1.175 422 A CA 1.639 53.635 52.037 -0.068 0.000 0.628 422 A CB -0.675 18.287 19.000 -0.064 0.000 0.814 422 A HN 0.724 nan 8.150 nan 0.000 0.444 423 F N 1.231 121.162 119.950 -0.033 0.000 2.102 423 F HA 0.010 4.534 4.527 -0.006 0.000 0.298 423 F C 2.254 178.095 175.800 0.069 0.000 1.105 423 F CA 1.476 59.487 58.000 0.019 0.000 1.239 423 F CB -0.931 38.070 39.000 0.001 0.000 0.991 423 F HN 0.167 nan 8.300 nan 0.000 0.474 424 G N -1.343 107.316 108.800 -0.234 0.000 2.418 424 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.217 424 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.217 424 G C 1.639 176.533 174.900 -0.011 0.000 1.158 424 G CA 0.889 45.821 45.100 -0.280 0.000 0.771 424 G HN 0.506 nan 8.290 nan 0.000 0.545 425 Y N 1.894 122.137 120.300 -0.096 0.000 2.242 425 Y HA 0.074 4.620 4.550 -0.006 0.000 0.291 425 Y C 2.882 178.730 175.900 -0.085 0.000 1.137 425 Y CA 1.208 59.261 58.100 -0.078 0.000 1.181 425 Y CB -0.165 38.256 38.460 -0.065 0.000 0.989 425 Y HN 0.244 nan 8.280 nan 0.000 0.527 426 A N -0.929 121.960 122.820 0.114 0.000 1.930 426 A HA -0.114 4.203 4.320 -0.005 0.000 0.217 426 A C 2.273 179.819 177.584 -0.064 0.000 1.175 426 A CA 1.724 53.799 52.037 0.063 0.000 0.627 426 A CB -1.197 17.871 19.000 0.113 0.000 0.815 426 A HN 0.301 nan 8.150 nan 0.000 0.443 427 V N -0.250 119.572 119.914 -0.154 0.000 2.407 427 V HA -0.163 3.954 4.120 -0.005 0.000 0.248 427 V C 2.618 178.569 176.094 -0.237 0.000 1.055 427 V CA 1.956 64.109 62.300 -0.246 0.000 1.049 427 V CB -1.117 30.458 31.823 -0.413 0.000 0.662 427 V HN 0.614 nan 8.190 nan 0.000 0.455 428 G N -1.041 107.609 108.800 -0.249 0.000 2.683 428 G HA2 0.282 4.239 3.960 -0.005 0.000 0.213 428 G HA3 0.282 4.239 3.960 -0.005 0.000 0.213 428 G C 0.703 175.371 174.900 -0.386 0.000 1.142 428 G CA 0.704 45.533 45.100 -0.453 0.000 0.793 428 G HN 0.640 nan 8.290 nan 0.000 0.534 429 A N 0.884 123.501 122.820 -0.339 0.000 3.258 429 A HA 0.624 4.941 4.320 -0.005 0.000 0.318 429 A C -1.295 176.232 177.584 -0.095 0.000 0.990 429 A CA -0.856 51.024 52.037 -0.262 0.000 0.885 429 A CB 1.025 19.768 19.000 -0.429 0.000 1.090 429 A HN 0.068 nan 8.150 nan 0.000 0.479 430 P HA -0.147 nan 4.420 nan 0.000 0.223 430 P C 0.737 178.038 177.300 0.001 0.000 1.151 430 P CA 1.096 64.189 63.100 -0.011 0.000 0.787 430 P CB 0.299 31.998 31.700 -0.001 0.000 0.788 431 E N 0.268 120.461 120.200 -0.011 0.000 2.437 431 E HA 0.066 4.413 4.350 -0.005 0.000 0.189 431 E C 0.310 176.917 176.600 0.012 0.000 1.054 431 E CA -0.059 56.341 56.400 -0.001 0.000 0.874 431 E CB -0.034 29.660 29.700 -0.011 0.000 1.011 431 E HN 0.276 nan 8.360 nan 0.000 0.474 432 R N 0.623 121.140 120.500 0.028 0.000 2.832 432 R HA 0.439 4.776 4.340 -0.005 0.000 0.271 432 R C -0.117 176.222 176.300 0.064 0.000 0.996 432 R CA -0.988 55.145 56.100 0.055 0.000 0.977 432 R CB 1.791 32.150 30.300 0.098 0.000 1.168 432 R HN -0.042 nan 8.270 nan 0.000 0.482 433 R N 2.090 122.627 120.500 0.061 0.000 2.248 433 R HA 0.104 4.441 4.340 -0.005 0.000 0.337 433 R C -0.971 175.371 176.300 0.070 0.000 1.085 433 R CA -0.182 55.954 56.100 0.059 0.000 0.934 433 R CB 0.191 30.522 30.300 0.051 0.000 1.034 433 R HN 0.455 nan 8.270 nan 0.000 0.465 434 N N 6.103 124.849 118.700 0.076 0.000 2.439 434 N HA 0.258 4.995 4.740 -0.005 0.000 0.249 434 N C -0.648 174.892 175.510 0.050 0.000 1.003 434 N CA -0.178 52.916 53.050 0.075 0.000 0.942 434 N CB 1.309 39.870 38.487 0.122 0.000 1.115 434 N HN 0.532 nan 8.380 nan 0.000 0.505 435 I N 1.964 122.556 120.570 0.037 0.000 2.441 435 I HA 0.340 4.507 4.170 -0.005 0.000 0.295 435 I C -0.571 175.576 176.117 0.049 0.000 0.994 435 I CA -1.045 60.301 61.300 0.077 0.000 1.144 435 I CB 2.015 40.103 38.000 0.147 0.000 1.314 435 I HN 0.140 nan 8.210 nan 0.000 0.445 436 L N 7.232 128.503 121.223 0.078 0.000 2.343 436 L HA 0.539 4.876 4.340 -0.005 0.000 0.278 436 L C -0.934 176.012 176.870 0.126 0.000 0.996 436 L CA -0.354 54.519 54.840 0.055 0.000 0.831 436 L CB 1.494 43.568 42.059 0.025 0.000 1.232 436 L HN 0.633 nan 8.230 nan 0.000 0.413 437 M N 6.046 125.715 119.600 0.114 0.000 2.061 437 M HA 0.610 5.087 4.480 -0.005 0.000 0.346 437 M C -1.663 174.687 176.300 0.083 0.000 1.112 437 M CA -0.349 55.023 55.300 0.121 0.000 1.021 437 M CB 1.033 33.682 32.600 0.083 0.000 1.530 437 M HN 0.540 nan 8.290 nan 0.000 0.437 438 V N 4.788 124.729 119.914 0.045 0.000 2.888 438 V HA 0.876 4.993 4.120 -0.005 0.000 0.309 438 V C -0.108 175.951 176.094 -0.058 0.000 1.114 438 V CA -0.373 61.944 62.300 0.029 0.000 0.940 438 V CB 2.212 34.089 31.823 0.090 0.000 1.021 438 V HN 0.874 nan 8.190 nan 0.000 0.426 439 G N 3.186 111.959 108.800 -0.044 0.000 2.507 439 G HA2 0.354 4.311 3.960 -0.005 0.000 0.271 439 G HA3 0.354 4.311 3.960 -0.005 0.000 0.271 439 G C 0.614 175.417 174.900 -0.161 0.000 1.189 439 G CA 0.374 45.409 45.100 -0.108 0.000 0.859 439 G HN 0.934 nan 8.290 nan 0.000 0.542 440 D N 0.523 120.739 120.400 -0.305 0.000 2.123 440 D HA -0.125 4.512 4.640 -0.005 0.000 0.196 440 D C 2.217 178.446 176.300 -0.118 0.000 0.992 440 D CA 1.532 55.267 54.000 -0.442 0.000 0.833 440 D CB -1.021 39.439 40.800 -0.567 0.000 0.954 440 D HN 0.479 nan 8.370 nan 0.000 0.455 441 G N 0.321 109.129 108.800 0.013 0.000 2.459 441 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.217 441 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.217 441 G C 1.884 176.911 174.900 0.211 0.000 1.183 441 G CA 1.464 46.713 45.100 0.248 0.000 0.776 441 G HN 0.388 nan 8.290 nan 0.000 0.552 442 S N 0.361 116.137 115.700 0.127 0.000 2.368 442 S HA -0.075 4.392 4.470 -0.005 0.000 0.224 442 S C 1.900 176.579 174.600 0.132 0.000 1.029 442 S CA 0.968 59.227 58.200 0.099 0.000 0.988 442 S CB -0.390 62.854 63.200 0.074 0.000 0.838 442 S HN 0.363 nan 8.310 nan 0.000 0.462 443 F N 2.638 122.568 119.950 -0.034 0.000 2.154 443 F HA -0.181 4.344 4.527 -0.005 0.000 0.301 443 F C 2.327 178.138 175.800 0.018 0.000 1.087 443 F CA 1.499 59.490 58.000 -0.015 0.000 1.274 443 F CB -0.462 38.485 39.000 -0.088 0.000 1.009 443 F HN 0.205 nan 8.300 nan 0.000 0.485 444 Q N -0.384 119.388 119.800 -0.048 0.000 2.364 444 Q HA -0.173 4.164 4.340 -0.005 0.000 0.209 444 Q C 2.020 178.042 176.000 0.036 0.000 0.977 444 Q CA 1.129 56.814 55.803 -0.196 0.000 0.885 444 Q CB -0.226 28.296 28.738 -0.361 0.000 0.941 444 Q HN 0.414 nan 8.270 nan 0.000 0.464 445 L N -0.450 120.812 121.223 0.065 0.000 2.240 445 L HA -0.071 4.266 4.340 -0.005 0.000 0.211 445 L C 1.799 178.745 176.870 0.127 0.000 1.106 445 L CA 1.574 56.497 54.840 0.138 0.000 0.793 445 L CB 0.152 42.331 42.059 0.200 0.000 0.927 445 L HN 0.249 nan 8.230 nan 0.000 0.446 446 T N -6.345 108.227 114.554 0.030 0.000 3.328 446 T HA 0.327 4.674 4.350 -0.005 0.000 0.305 446 T C 1.427 176.046 174.700 -0.135 0.000 0.939 446 T CA 0.231 62.335 62.100 0.007 0.000 0.950 446 T CB -0.013 68.890 68.868 0.058 0.000 1.182 446 T HN 0.015 nan 8.240 nan 0.000 0.545 447 A N 2.640 125.297 122.820 -0.272 0.000 2.032 447 A HA -0.190 4.127 4.320 -0.005 0.000 0.221 447 A C 2.448 179.966 177.584 -0.110 0.000 1.165 447 A CA 1.764 53.488 52.037 -0.523 0.000 0.645 447 A CB -0.578 18.139 19.000 -0.472 0.000 0.807 447 A HN 0.711 nan 8.150 nan 0.000 0.453 448 Q N -0.608 119.156 119.800 -0.061 0.000 2.364 448 Q HA -0.168 4.169 4.340 -0.005 0.000 0.207 448 Q C 1.202 176.946 176.000 -0.427 0.000 0.970 448 Q CA 1.626 57.291 55.803 -0.231 0.000 0.888 448 Q CB -0.392 28.279 28.738 -0.112 0.000 0.951 448 Q HN 0.562 nan 8.270 nan 0.000 0.469 449 E N 1.002 121.038 120.200 -0.273 0.000 2.347 449 E HA -0.030 4.317 4.350 -0.005 0.000 0.196 449 E C 1.873 178.243 176.600 -0.383 0.000 1.008 449 E CA 0.359 56.564 56.400 -0.324 0.000 0.852 449 E CB -0.090 29.502 29.700 -0.181 0.000 0.783 449 E HN 0.219 nan 8.360 nan 0.000 0.505 450 V N 0.358 120.126 119.914 -0.244 0.000 2.469 450 V HA -0.291 3.826 4.120 -0.005 0.000 0.251 450 V C 2.207 178.150 176.094 -0.251 0.000 1.064 450 V CA 1.679 63.926 62.300 -0.088 0.000 1.066 450 V CB -0.800 31.194 31.823 0.285 0.000 0.667 450 V HN 0.370 nan 8.190 nan 0.000 0.461 451 A N -0.757 121.667 122.820 -0.660 0.000 2.019 451 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 451 A C 2.190 179.566 177.584 -0.347 0.000 1.164 451 A CA 1.333 53.022 52.037 -0.580 0.000 0.644 451 A CB -0.313 18.165 19.000 -0.870 0.000 0.805 451 A HN 0.530 nan 8.150 nan 0.000 0.449 452 Q N -0.591 118.914 119.800 -0.491 0.000 2.172 452 Q HA -0.037 4.300 4.340 -0.005 0.000 0.200 452 Q C 2.099 177.851 176.000 -0.414 0.000 0.964 452 Q CA 1.329 56.785 55.803 -0.578 0.000 0.855 452 Q CB -0.511 27.526 28.738 -1.169 0.000 0.918 452 Q HN 0.789 nan 8.270 nan 0.000 0.444 453 M N -0.139 119.255 119.600 -0.344 0.000 2.108 453 M HA -0.160 4.317 4.480 -0.005 0.000 0.261 453 M C 2.227 178.557 176.300 0.050 0.000 1.066 453 M CA 1.213 56.528 55.300 0.026 0.000 1.107 453 M CB -0.392 32.253 32.600 0.075 0.000 1.356 453 M HN -0.032 nan 8.290 nan 0.000 0.406 454 V N 0.017 119.936 119.914 0.008 0.000 2.358 454 V HA -0.255 3.862 4.120 -0.005 0.000 0.246 454 V C 2.405 178.525 176.094 0.043 0.000 1.047 454 V CA 1.852 64.182 62.300 0.049 0.000 1.035 454 V CB -0.824 31.046 31.823 0.077 0.000 0.658 454 V HN 0.462 nan 8.190 nan 0.000 0.452 455 R N 0.055 120.561 120.500 0.010 0.000 2.083 455 R HA -0.120 4.217 4.340 -0.005 0.000 0.237 455 R C 1.845 178.186 176.300 0.069 0.000 1.137 455 R CA 1.627 57.745 56.100 0.031 0.000 0.951 455 R CB -0.172 30.130 30.300 0.003 0.000 0.851 455 R HN 0.455 nan 8.270 nan 0.000 0.434 456 L N 0.850 122.137 121.223 0.106 0.000 2.629 456 L HA 0.168 4.505 4.340 -0.005 0.000 0.230 456 L C 0.075 177.012 176.870 0.113 0.000 1.151 456 L CA 0.103 55.024 54.840 0.134 0.000 0.924 456 L CB 0.031 42.222 42.059 0.221 0.000 1.137 456 L HN 0.196 nan 8.230 nan 0.000 0.457 457 K N 0.824 121.280 120.400 0.094 0.000 3.071 457 K HA -0.167 4.150 4.320 -0.005 0.000 0.265 457 K C -0.325 176.326 176.600 0.085 0.000 1.060 457 K CA 0.440 56.775 56.287 0.079 0.000 0.767 457 K CB -1.756 30.782 32.500 0.063 0.000 1.241 457 K HN 0.349 nan 8.250 nan 0.000 0.486 458 L N 1.699 122.989 121.223 0.112 0.000 2.313 458 L HA 0.187 4.524 4.340 -0.005 0.000 0.282 458 L C -1.270 175.654 176.870 0.091 0.000 1.092 458 L CA -1.808 53.100 54.840 0.114 0.000 0.831 458 L CB 0.270 42.432 42.059 0.173 0.000 1.159 458 L HN -0.093 nan 8.230 nan 0.000 0.442 459 P HA 0.083 nan 4.420 nan 0.000 0.220 459 P C -0.161 177.167 177.300 0.047 0.000 1.778 459 P CA -0.098 63.033 63.100 0.051 0.000 0.912 459 P CB 0.088 31.814 31.700 0.042 0.000 1.861 460 V N 2.157 122.107 119.914 0.059 0.000 2.637 460 V HA 0.099 4.216 4.120 -0.005 0.000 0.296 460 V C 1.094 177.188 176.094 0.001 0.000 1.046 460 V CA -0.111 62.218 62.300 0.049 0.000 1.066 460 V CB 0.800 32.670 31.823 0.078 0.000 0.968 460 V HN 0.194 nan 8.190 nan 0.000 0.483 461 I N 6.104 126.656 120.570 -0.030 0.000 2.312 461 I HA 0.407 4.574 4.170 -0.005 0.000 0.290 461 I C -0.304 175.691 176.117 -0.204 0.000 1.008 461 I CA -0.087 61.127 61.300 -0.143 0.000 1.226 461 I CB 0.957 38.865 38.000 -0.153 0.000 1.371 461 I HN 0.429 nan 8.210 nan 0.000 0.468 462 I N 6.643 127.049 120.570 -0.274 0.000 2.354 462 I HA 0.278 4.445 4.170 -0.005 0.000 0.286 462 I C -0.760 175.137 176.117 -0.367 0.000 1.007 462 I CA -0.435 60.741 61.300 -0.207 0.000 1.167 462 I CB 0.845 38.788 38.000 -0.095 0.000 1.320 462 I HN 0.353 nan 8.210 nan 0.000 0.458 463 F N 6.794 126.694 119.950 -0.083 0.000 2.375 463 F HA 0.246 4.770 4.527 -0.005 0.000 0.362 463 F C 0.127 175.815 175.800 -0.187 0.000 1.129 463 F CA -0.495 57.436 58.000 -0.115 0.000 1.154 463 F CB 0.759 39.714 39.000 -0.076 0.000 1.205 463 F HN 0.296 nan 8.300 nan 0.000 0.513 464 L N 6.273 127.394 121.223 -0.170 0.000 2.261 464 L HA 0.372 4.709 4.340 -0.005 0.000 0.289 464 L C -0.502 176.157 176.870 -0.351 0.000 1.059 464 L CA -0.380 54.236 54.840 -0.374 0.000 0.816 464 L CB 0.336 42.013 42.059 -0.636 0.000 1.191 464 L HN 0.368 nan 8.230 nan 0.000 0.431 465 I N 5.277 125.673 120.570 -0.289 0.000 2.278 465 I HA 0.096 4.263 4.170 -0.005 0.000 0.296 465 I C 0.506 176.400 176.117 -0.372 0.000 1.121 465 I CA -0.142 61.005 61.300 -0.254 0.000 1.267 465 I CB -0.305 37.612 38.000 -0.138 0.000 1.447 465 I HN 0.539 nan 8.210 nan 0.000 0.509 466 N N 6.198 124.599 118.700 -0.499 0.000 2.602 466 N HA 0.065 4.802 4.740 -0.005 0.000 0.238 466 N C 0.388 175.615 175.510 -0.470 0.000 1.084 466 N CA -0.187 52.498 53.050 -0.609 0.000 0.952 466 N CB 0.138 38.116 38.487 -0.848 0.000 1.244 466 N HN 0.438 nan 8.380 nan 0.000 0.512 467 N N 2.530 121.052 118.700 -0.297 0.000 2.328 467 N HA 0.037 4.774 4.740 -0.005 0.000 0.247 467 N C -0.845 174.680 175.510 0.025 0.000 1.165 467 N CA -0.555 52.437 53.050 -0.097 0.000 0.873 467 N CB -0.682 37.789 38.487 -0.026 0.000 1.125 467 N HN 0.261 nan 8.380 nan 0.000 0.513 468 Y N -0.311 119.989 120.300 -0.001 0.000 3.027 468 Y HA -0.033 4.514 4.550 -0.005 0.000 0.195 468 Y C 1.120 176.985 175.900 -0.058 0.000 1.381 468 Y CA 1.009 59.110 58.100 0.002 0.000 1.015 468 Y CB -1.565 36.916 38.460 0.034 0.000 1.329 468 Y HN 0.665 nan 8.280 nan 0.000 0.462 469 G N -1.723 107.062 108.800 -0.026 0.000 2.346 469 G HA2 0.177 4.134 3.960 -0.005 0.000 0.294 469 G HA3 0.177 4.134 3.960 -0.005 0.000 0.294 469 G C -1.428 173.425 174.900 -0.078 0.000 1.294 469 G CA -0.984 44.022 45.100 -0.157 0.000 0.962 469 G HN 0.066 nan 8.290 nan 0.000 0.508 470 Y N 1.863 122.179 120.300 0.028 0.000 2.714 470 Y HA 0.447 4.995 4.550 -0.004 0.000 0.333 470 Y C 2.139 178.054 175.900 0.025 0.000 1.220 470 Y CA -0.013 58.100 58.100 0.021 0.000 1.513 470 Y CB 0.177 38.666 38.460 0.047 0.000 1.435 470 Y HN 0.498 nan 8.280 nan 0.000 0.489 471 T N 2.164 116.803 114.554 0.141 0.000 2.684 471 T HA -0.226 4.121 4.350 -0.005 0.000 0.267 471 T C 2.173 176.928 174.700 0.091 0.000 1.036 471 T CA 1.611 63.763 62.100 0.087 0.000 1.148 471 T CB -0.205 68.691 68.868 0.047 0.000 0.863 471 T HN 0.739 nan 8.240 nan 0.000 0.436 472 I N 0.840 121.464 120.570 0.090 0.000 2.248 472 I HA -0.235 3.932 4.170 -0.005 0.000 0.248 472 I C 1.777 177.974 176.117 0.135 0.000 1.107 472 I CA 1.781 63.142 61.300 0.102 0.000 1.373 472 I CB -0.072 37.966 38.000 0.063 0.000 1.055 472 I HN 0.112 nan 8.210 nan 0.000 0.418 473 D N -0.009 120.476 120.400 0.142 0.000 2.234 473 D HA -0.080 4.557 4.640 -0.005 0.000 0.205 473 D C 2.322 178.723 176.300 0.170 0.000 0.962 473 D CA 0.903 55.002 54.000 0.166 0.000 0.855 473 D CB 0.023 40.938 40.800 0.190 0.000 0.951 473 D HN 0.258 nan 8.370 nan 0.000 0.500 474 V N 1.036 121.034 119.914 0.140 0.000 2.392 474 V HA -0.217 3.900 4.120 -0.005 0.000 0.249 474 V C 2.077 178.203 176.094 0.053 0.000 1.059 474 V CA 1.143 63.490 62.300 0.080 0.000 1.051 474 V CB -0.271 31.583 31.823 0.050 0.000 0.658 474 V HN 0.247 nan 8.190 nan 0.000 0.455 475 M N -1.551 118.085 119.600 0.060 0.000 2.561 475 M HA 0.197 4.674 4.480 -0.005 0.000 0.238 475 M C 1.659 177.984 176.300 0.043 0.000 1.131 475 M CA 1.048 56.369 55.300 0.034 0.000 1.046 475 M CB -0.521 32.089 32.600 0.016 0.000 1.532 475 M HN 0.320 nan 8.290 nan 0.000 0.497 476 I N -1.744 118.873 120.570 0.080 0.000 2.962 476 I HA -0.032 4.135 4.170 -0.005 0.000 0.246 476 I C 0.355 176.561 176.117 0.148 0.000 1.091 476 I CA 0.422 61.765 61.300 0.072 0.000 1.469 476 I CB 0.316 38.361 38.000 0.075 0.000 1.324 476 I HN 0.193 nan 8.210 nan 0.000 0.461 477 H N 0.348 119.463 119.070 0.074 0.000 3.224 477 H HA 0.285 4.838 4.556 -0.004 0.000 0.331 477 H C -1.568 173.871 175.328 0.184 0.000 1.002 477 H CA -0.800 55.311 56.048 0.105 0.000 1.473 477 H CB 0.959 30.781 29.762 0.100 0.000 1.830 477 H HN -0.044 nan 8.280 nan 0.000 0.485 478 D N 2.857 123.140 120.400 -0.195 0.000 2.210 478 D HA 0.597 5.234 4.640 -0.005 0.000 0.249 478 D C 0.136 176.276 176.300 -0.265 0.000 1.078 478 D CA 0.546 54.471 54.000 -0.126 0.000 0.875 478 D CB 1.306 42.032 40.800 -0.123 0.000 1.175 478 D HN 0.791 nan 8.370 nan 0.000 0.440 479 G N 2.089 110.591 108.800 -0.495 0.000 2.600 479 G HA2 0.309 4.266 3.960 -0.005 0.000 0.293 479 G HA3 0.309 4.266 3.960 -0.005 0.000 0.293 479 G C -2.250 172.100 174.900 -0.918 0.000 1.408 479 G CA -0.877 43.659 45.100 -0.940 0.000 0.782 479 G HN 0.280 nan 8.290 nan 0.000 0.482 480 P HA -0.120 nan 4.420 nan 0.000 0.221 480 P C 1.103 178.262 177.300 -0.235 0.000 1.145 480 P CA 1.202 64.108 63.100 -0.324 0.000 0.795 480 P CB -0.158 31.446 31.700 -0.160 0.000 0.775 481 Y N -1.315 119.025 120.300 0.066 0.000 2.632 481 Y HA 0.148 4.695 4.550 -0.003 0.000 0.301 481 Y C 1.399 177.391 175.900 0.154 0.000 1.172 481 Y CA -0.192 57.971 58.100 0.105 0.000 1.328 481 Y CB -1.945 36.587 38.460 0.120 0.000 1.016 481 Y HN -0.110 nan 8.280 nan 0.000 0.529 482 N N 0.185 118.941 118.700 0.093 0.000 2.280 482 N HA -0.004 4.733 4.740 -0.005 0.000 0.192 482 N C -0.701 174.720 175.510 -0.150 0.000 1.109 482 N CA 0.126 53.263 53.050 0.144 0.000 0.855 482 N CB -0.045 38.525 38.487 0.137 0.000 0.974 482 N HN 0.338 nan 8.380 nan 0.000 0.482 483 N N 1.210 119.824 118.700 -0.144 0.000 2.498 483 N HA 0.333 5.070 4.740 -0.005 0.000 0.287 483 N C 0.169 175.555 175.510 -0.207 0.000 1.097 483 N CA -0.292 52.662 53.050 -0.159 0.000 0.973 483 N CB 1.902 40.341 38.487 -0.080 0.000 1.153 483 N HN 0.165 nan 8.380 nan 0.000 0.472 484 I N -2.617 117.837 120.570 -0.194 0.000 3.002 484 I HA 0.574 4.740 4.170 -0.005 0.000 0.310 484 I C -0.168 175.949 176.117 -0.001 0.000 1.087 484 I CA -1.248 59.968 61.300 -0.140 0.000 1.017 484 I CB 1.952 39.800 38.000 -0.254 0.000 1.226 484 I HN 0.066 nan 8.210 nan 0.000 0.443 485 K N 3.289 123.727 120.400 0.063 0.000 2.383 485 K HA 0.143 4.460 4.320 -0.005 0.000 0.286 485 K C -0.343 176.372 176.600 0.191 0.000 1.051 485 K CA 0.222 56.600 56.287 0.152 0.000 0.974 485 K CB 0.158 32.794 32.500 0.227 0.000 0.968 485 K HN 0.691 nan 8.250 nan 0.000 0.475 486 N N 3.473 122.311 118.700 0.229 0.000 2.479 486 N HA 0.142 4.879 4.740 -0.005 0.000 0.257 486 N C -1.197 174.506 175.510 0.321 0.000 1.232 486 N CA 0.041 53.254 53.050 0.271 0.000 0.920 486 N CB 0.318 39.044 38.487 0.398 0.000 1.105 486 N HN 0.352 nan 8.380 nan 0.000 0.444 487 W N 0.401 121.495 121.300 -0.344 0.000 2.719 487 W HA 0.263 4.919 4.660 -0.005 0.000 0.352 487 W C -0.167 176.030 176.519 -0.536 0.000 1.085 487 W CA -0.817 56.179 57.345 -0.580 0.000 1.187 487 W CB 0.401 29.262 29.460 -0.998 0.000 1.417 487 W HN 0.411 nan 8.180 nan 0.000 0.557 488 D N 1.138 121.490 120.400 -0.081 0.000 2.517 488 D HA 0.042 4.679 4.640 -0.005 0.000 0.220 488 D C 0.696 176.986 176.300 -0.016 0.000 1.158 488 D CA -0.046 53.951 54.000 -0.004 0.000 0.992 488 D CB -0.188 40.619 40.800 0.011 0.000 1.058 488 D HN 0.208 nan 8.370 nan 0.000 0.516 489 Y N 1.966 122.355 120.300 0.148 0.000 2.165 489 Y HA -0.197 4.349 4.550 -0.005 0.000 0.286 489 Y C 2.545 178.449 175.900 0.006 0.000 1.155 489 Y CA 1.298 59.455 58.100 0.095 0.000 1.164 489 Y CB -0.617 37.784 38.460 -0.098 0.000 0.978 489 Y HN 0.457 nan 8.280 nan 0.000 0.513 490 A N 0.518 123.425 122.820 0.144 0.000 1.892 490 A HA -0.207 4.110 4.320 -0.005 0.000 0.218 490 A C 2.588 180.193 177.584 0.035 0.000 1.188 490 A CA 2.083 54.163 52.037 0.071 0.000 0.631 490 A CB -1.604 17.452 19.000 0.093 0.000 0.822 490 A HN 0.498 nan 8.150 nan 0.000 0.447 491 G N -0.765 108.050 108.800 0.024 0.000 2.470 491 G HA2 -0.074 3.883 3.960 -0.005 0.000 0.220 491 G HA3 -0.074 3.883 3.960 -0.005 0.000 0.220 491 G C 1.368 176.211 174.900 -0.095 0.000 1.121 491 G CA 1.005 46.089 45.100 -0.026 0.000 0.766 491 G HN 0.485 nan 8.290 nan 0.000 0.553 492 L N 0.362 121.519 121.223 -0.111 0.000 2.187 492 L HA -0.002 4.335 4.340 -0.005 0.000 0.213 492 L C 2.580 179.191 176.870 -0.432 0.000 1.100 492 L CA 1.378 56.039 54.840 -0.299 0.000 0.765 492 L CB -0.251 41.718 42.059 -0.151 0.000 0.904 492 L HN 0.101 nan 8.230 nan 0.000 0.437 493 M N -1.109 118.396 119.600 -0.158 0.000 2.132 493 M HA -0.130 4.347 4.480 -0.005 0.000 0.263 493 M C 2.088 178.371 176.300 -0.027 0.000 1.065 493 M CA 1.339 56.613 55.300 -0.043 0.000 1.122 493 M CB -1.207 31.413 32.600 0.034 0.000 1.365 493 M HN 0.218 nan 8.290 nan 0.000 0.411 494 E N 0.181 120.353 120.200 -0.046 0.000 2.204 494 E HA -0.074 4.273 4.350 -0.005 0.000 0.194 494 E C 2.349 178.933 176.600 -0.028 0.000 0.989 494 E CA 0.779 57.168 56.400 -0.018 0.000 0.824 494 E CB -0.448 29.241 29.700 -0.019 0.000 0.756 494 E HN 0.298 nan 8.360 nan 0.000 0.477 495 V N 0.916 120.758 119.914 -0.119 0.000 2.343 495 V HA -0.231 3.886 4.120 -0.005 0.000 0.247 495 V C 2.038 178.165 176.094 0.055 0.000 1.051 495 V CA 1.494 63.729 62.300 -0.108 0.000 1.036 495 V CB -0.540 31.127 31.823 -0.261 0.000 0.654 495 V HN 0.130 nan 8.190 nan 0.000 0.451 496 F N 0.714 120.680 119.950 0.027 0.000 2.325 496 F HA -0.035 4.490 4.527 -0.005 0.000 0.299 496 F C 2.283 178.099 175.800 0.026 0.000 1.090 496 F CA 0.552 58.567 58.000 0.026 0.000 1.392 496 F CB -1.260 37.761 39.000 0.035 0.000 1.053 496 F HN 0.240 nan 8.300 nan 0.000 0.521 497 N N 0.343 119.161 118.700 0.196 0.000 2.084 497 N HA -0.094 4.643 4.740 -0.005 0.000 0.190 497 N C 1.926 177.497 175.510 0.102 0.000 1.030 497 N CA 1.510 54.633 53.050 0.122 0.000 0.849 497 N CB -0.818 37.718 38.487 0.081 0.000 1.012 497 N HN 0.294 nan 8.380 nan 0.000 0.423 498 G N 1.056 109.910 108.800 0.090 0.000 2.225 498 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.267 498 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.267 498 G C -0.322 174.610 174.900 0.053 0.000 1.024 498 G CA -0.011 45.135 45.100 0.076 0.000 0.784 498 G HN 0.294 nan 8.290 nan 0.000 0.507 499 N N 0.534 119.259 118.700 0.042 0.000 2.411 499 N HA 0.374 5.111 4.740 -0.005 0.000 0.261 499 N C 1.418 176.934 175.510 0.010 0.000 1.248 499 N CA 1.747 54.813 53.050 0.027 0.000 0.885 499 N CB 0.852 39.354 38.487 0.024 0.000 1.062 499 N HN 1.370 nan 8.380 nan 0.000 0.471 500 G N 0.337 109.137 108.800 -0.000 0.000 2.179 500 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.220 500 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.220 500 G C 0.517 175.387 174.900 -0.049 0.000 0.990 500 G CA 0.086 45.173 45.100 -0.022 0.000 0.646 500 G HN 0.861 nan 8.290 nan 0.000 0.517 501 G N -0.975 107.806 108.800 -0.033 0.000 2.849 501 G HA2 0.524 4.481 3.960 -0.005 0.000 0.174 501 G HA3 0.524 4.481 3.960 -0.005 0.000 0.174 501 G C 0.682 175.529 174.900 -0.088 0.000 1.370 501 G CA 0.171 45.226 45.100 -0.074 0.000 1.040 501 G HN 0.113 nan 8.290 nan 0.000 0.582 502 Y N 0.804 121.113 120.300 0.014 0.000 2.293 502 Y HA 0.058 4.605 4.550 -0.005 0.000 0.291 502 Y C 1.532 177.442 175.900 0.016 0.000 1.137 502 Y CA 1.527 59.635 58.100 0.013 0.000 1.202 502 Y CB 0.087 38.553 38.460 0.011 0.000 0.990 502 Y HN 0.598 nan 8.280 nan 0.000 0.537 503 D N -2.072 118.429 120.400 0.168 0.000 3.035 503 D HA 0.514 5.151 4.640 -0.005 0.000 0.248 503 D C -0.505 175.839 176.300 0.075 0.000 1.260 503 D CA -0.326 53.737 54.000 0.105 0.000 1.058 503 D CB 0.608 41.466 40.800 0.097 0.000 1.262 503 D HN -0.054 nan 8.370 nan 0.000 0.633 504 S N -2.536 113.204 115.700 0.067 0.000 2.705 504 S HA 0.857 5.324 4.470 -0.005 0.000 0.280 504 S C -0.464 174.173 174.600 0.062 0.000 1.174 504 S CA -0.505 57.730 58.200 0.057 0.000 0.823 504 S CB 1.558 64.785 63.200 0.045 0.000 1.162 504 S HN 1.240 nan 8.310 nan 0.000 0.487 505 G N -1.165 107.671 108.800 0.060 0.000 2.667 505 G HA2 0.700 4.656 3.960 -0.005 0.000 0.294 505 G HA3 0.700 4.656 3.960 -0.005 0.000 0.294 505 G C -0.581 174.355 174.900 0.059 0.000 1.467 505 G CA -0.218 44.922 45.100 0.067 0.000 0.852 505 G HN 1.501 nan 8.290 nan 0.000 0.521 506 A N 0.332 123.188 122.820 0.059 0.000 2.631 506 A HA 0.711 5.028 4.320 -0.005 0.000 0.294 506 A C 1.034 178.651 177.584 0.054 0.000 1.156 506 A CA 0.478 52.545 52.037 0.050 0.000 0.963 506 A CB -0.142 18.883 19.000 0.043 0.000 1.202 506 A HN 1.565 nan 8.150 nan 0.000 0.523 507 G N 0.209 109.051 108.800 0.070 0.000 2.527 507 G HA2 0.455 4.412 3.960 -0.005 0.000 0.248 507 G HA3 0.455 4.412 3.960 -0.005 0.000 0.248 507 G C -0.260 174.672 174.900 0.053 0.000 1.231 507 G CA -0.209 44.936 45.100 0.074 0.000 0.838 507 G HN 0.381 nan 8.290 nan 0.000 0.570 508 K N 0.124 120.547 120.400 0.038 0.000 2.378 508 K HA 0.560 4.877 4.320 -0.005 0.000 0.252 508 K C -0.214 176.394 176.600 0.013 0.000 0.931 508 K CA -0.698 55.602 56.287 0.022 0.000 0.794 508 K CB 2.558 35.065 32.500 0.012 0.000 1.181 508 K HN 0.594 nan 8.250 nan 0.000 0.425 509 G N 2.799 111.607 108.800 0.012 0.000 2.470 509 G HA2 0.684 4.641 3.960 -0.005 0.000 0.320 509 G HA3 0.684 4.641 3.960 -0.005 0.000 0.320 509 G C -0.921 173.987 174.900 0.014 0.000 1.245 509 G CA -0.534 44.571 45.100 0.009 0.000 0.935 509 G HN 0.374 nan 8.290 nan 0.000 0.476 510 L N 0.873 122.101 121.223 0.008 0.000 2.376 510 L HA 0.626 4.963 4.340 -0.005 0.000 0.258 510 L C -0.248 176.659 176.870 0.063 0.000 1.013 510 L CA -1.076 53.781 54.840 0.029 0.000 0.822 510 L CB 2.735 44.800 42.059 0.009 0.000 1.388 510 L HN 0.325 nan 8.230 nan 0.000 0.413 511 K N 1.103 121.572 120.400 0.114 0.000 2.259 511 K HA 0.848 5.165 4.320 -0.005 0.000 0.252 511 K C -1.105 175.618 176.600 0.205 0.000 0.936 511 K CA -0.684 55.739 56.287 0.227 0.000 0.810 511 K CB 2.467 35.153 32.500 0.310 0.000 1.143 511 K HN 0.669 nan 8.250 nan 0.000 0.427 512 A N 2.604 125.588 122.820 0.273 0.000 2.385 512 A HA 0.347 4.664 4.320 -0.005 0.000 0.290 512 A C -0.327 177.432 177.584 0.292 0.000 1.094 512 A CA -0.698 51.466 52.037 0.211 0.000 0.729 512 A CB 0.668 19.756 19.000 0.147 0.000 1.194 512 A HN 0.841 nan 8.150 nan 0.000 0.442 513 K N 0.784 121.295 120.400 0.186 0.000 2.402 513 K HA 0.185 4.502 4.320 -0.005 0.000 0.204 513 K C 0.266 176.920 176.600 0.091 0.000 1.056 513 K CA 0.790 57.165 56.287 0.147 0.000 1.069 513 K CB 1.076 33.583 32.500 0.012 0.000 0.888 513 K HN 0.818 nan 8.250 nan 0.000 0.546 514 T N -4.523 110.080 114.554 0.081 0.000 2.841 514 T HA 0.368 4.715 4.350 -0.005 0.000 0.296 514 T C 1.152 175.887 174.700 0.059 0.000 1.166 514 T CA -0.514 61.620 62.100 0.058 0.000 1.007 514 T CB 1.618 70.510 68.868 0.040 0.000 1.253 514 T HN -0.023 nan 8.240 nan 0.000 0.511 515 G N 0.178 109.005 108.800 0.045 0.000 2.440 515 G HA2 0.049 4.006 3.960 -0.005 0.000 0.218 515 G HA3 0.049 4.006 3.960 -0.005 0.000 0.218 515 G C 1.497 176.423 174.900 0.043 0.000 1.154 515 G CA 0.895 46.019 45.100 0.041 0.000 0.767 515 G HN 1.147 nan 8.290 nan 0.000 0.552 516 G N 0.573 109.396 108.800 0.038 0.000 2.418 516 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.217 516 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.217 516 G C 1.635 176.561 174.900 0.044 0.000 1.158 516 G CA 1.102 46.224 45.100 0.036 0.000 0.771 516 G HN 0.530 nan 8.290 nan 0.000 0.545 517 E N -0.265 119.965 120.200 0.050 0.000 2.072 517 E HA -0.090 4.257 4.350 -0.005 0.000 0.191 517 E C 2.405 179.049 176.600 0.072 0.000 0.985 517 E CA 0.708 57.144 56.400 0.059 0.000 0.801 517 E CB -0.201 29.539 29.700 0.067 0.000 0.750 517 E HN 0.328 nan 8.360 nan 0.000 0.452 518 L N 1.275 122.548 121.223 0.083 0.000 2.042 518 L HA -0.169 4.168 4.340 -0.005 0.000 0.210 518 L C 2.212 179.144 176.870 0.103 0.000 1.076 518 L CA 2.128 57.032 54.840 0.106 0.000 0.749 518 L CB -0.725 41.396 42.059 0.103 0.000 0.893 518 L HN 0.035 nan 8.230 nan 0.000 0.432 519 A N -0.905 121.961 122.820 0.077 0.000 1.902 519 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 519 A C 2.255 179.875 177.584 0.060 0.000 1.181 519 A CA 1.636 53.714 52.037 0.068 0.000 0.623 519 A CB -0.715 18.314 19.000 0.049 0.000 0.818 519 A HN 0.536 nan 8.150 nan 0.000 0.443 520 E N 0.417 120.647 120.200 0.052 0.000 2.051 520 E HA -0.075 4.272 4.350 -0.005 0.000 0.192 520 E C 2.040 178.665 176.600 0.041 0.000 0.991 520 E CA 1.715 58.140 56.400 0.042 0.000 0.799 520 E CB -0.575 29.147 29.700 0.037 0.000 0.748 520 E HN 0.442 nan 8.360 nan 0.000 0.449 521 A N 0.611 123.460 122.820 0.048 0.000 1.908 521 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 521 A C 2.429 180.028 177.584 0.024 0.000 1.181 521 A CA 1.656 53.713 52.037 0.034 0.000 0.627 521 A CB -0.796 18.229 19.000 0.042 0.000 0.818 521 A HN 0.387 nan 8.150 nan 0.000 0.445 522 I N -0.657 119.950 120.570 0.062 0.000 2.226 522 I HA -0.280 3.887 4.170 -0.005 0.000 0.245 522 I C 2.439 178.583 176.117 0.045 0.000 1.100 522 I CA 1.629 62.974 61.300 0.074 0.000 1.374 522 I CB -0.238 37.853 38.000 0.151 0.000 1.057 522 I HN 0.326 nan 8.210 nan 0.000 0.413 523 K N 0.167 120.593 120.400 0.043 0.000 2.097 523 K HA -0.128 4.189 4.320 -0.005 0.000 0.206 523 K C 2.018 178.630 176.600 0.021 0.000 1.049 523 K CA 1.212 57.519 56.287 0.033 0.000 0.933 523 K CB -0.204 32.315 32.500 0.031 0.000 0.717 523 K HN 0.158 nan 8.250 nan 0.000 0.442 524 V N 1.526 121.449 119.914 0.016 0.000 2.295 524 V HA -0.270 3.847 4.120 -0.005 0.000 0.246 524 V C 2.398 178.491 176.094 -0.002 0.000 1.049 524 V CA 2.001 64.306 62.300 0.008 0.000 1.024 524 V CB -0.809 31.018 31.823 0.007 0.000 0.648 524 V HN 0.361 nan 8.190 nan 0.000 0.447 525 A N 0.176 122.985 122.820 -0.019 0.000 1.869 525 A HA -0.252 4.065 4.320 -0.005 0.000 0.218 525 A C 2.222 179.796 177.584 -0.016 0.000 1.203 525 A CA 2.336 54.348 52.037 -0.041 0.000 0.638 525 A CB -0.792 18.148 19.000 -0.099 0.000 0.831 525 A HN 0.502 nan 8.150 nan 0.000 0.450 526 L N -0.995 120.229 121.223 0.002 0.000 2.127 526 L HA -0.222 4.115 4.340 -0.005 0.000 0.211 526 L C 2.965 179.844 176.870 0.015 0.000 1.089 526 L CA 1.111 55.960 54.840 0.015 0.000 0.757 526 L CB -0.442 41.633 42.059 0.027 0.000 0.899 526 L HN 0.473 nan 8.230 nan 0.000 0.434 527 A N -0.745 122.083 122.820 0.013 0.000 2.067 527 A HA -0.101 4.216 4.320 -0.005 0.000 0.217 527 A C 1.182 178.775 177.584 0.014 0.000 1.156 527 A CA 0.410 52.456 52.037 0.015 0.000 0.683 527 A CB -0.481 18.528 19.000 0.015 0.000 0.808 527 A HN 0.391 nan 8.150 nan 0.000 0.455 528 N N 1.138 119.845 118.700 0.011 0.000 2.399 528 N HA 0.099 4.836 4.740 -0.005 0.000 0.259 528 N C 0.804 176.325 175.510 0.019 0.000 1.160 528 N CA 0.946 54.005 53.050 0.014 0.000 0.946 528 N CB 0.697 39.190 38.487 0.010 0.000 1.156 528 N HN 0.289 nan 8.380 nan 0.000 0.489 529 T N -1.036 113.532 114.554 0.023 0.000 3.023 529 T HA 0.184 4.531 4.350 -0.005 0.000 0.253 529 T C 0.292 175.011 174.700 0.032 0.000 1.038 529 T CA -0.030 62.086 62.100 0.026 0.000 0.962 529 T CB 0.190 69.072 68.868 0.024 0.000 1.018 529 T HN 0.196 nan 8.240 nan 0.000 0.521 530 D N 1.189 121.609 120.400 0.033 0.000 2.363 530 D HA 0.460 5.097 4.640 -0.005 0.000 0.214 530 D C 0.801 177.129 176.300 0.047 0.000 1.093 530 D CA 0.287 54.310 54.000 0.039 0.000 0.837 530 D CB 0.715 41.536 40.800 0.035 0.000 0.948 530 D HN 0.652 nan 8.370 nan 0.000 0.507 531 G N 0.251 109.080 108.800 0.047 0.000 2.466 531 G HA2 0.357 4.314 3.960 -0.005 0.000 0.291 531 G HA3 0.357 4.314 3.960 -0.005 0.000 0.291 531 G C -3.117 171.814 174.900 0.052 0.000 1.460 531 G CA -1.057 44.077 45.100 0.057 0.000 0.791 531 G HN -0.291 nan 8.290 nan 0.000 0.505 532 P HA 0.341 nan 4.420 nan 0.000 0.272 532 P C -0.487 176.831 177.300 0.031 0.000 1.223 532 P CA 0.202 63.335 63.100 0.054 0.000 0.784 532 P CB 1.230 32.981 31.700 0.085 0.000 0.923 533 T N 3.029 117.576 114.554 -0.013 0.000 2.815 533 T HA 0.391 4.738 4.350 -0.005 0.000 0.289 533 T C -0.227 174.411 174.700 -0.104 0.000 1.000 533 T CA -0.404 61.667 62.100 -0.049 0.000 0.958 533 T CB 0.447 69.269 68.868 -0.076 0.000 0.944 533 T HN 0.288 nan 8.240 nan 0.000 0.442 534 L N 5.593 126.770 121.223 -0.075 0.000 2.264 534 L HA 0.616 4.953 4.340 -0.005 0.000 0.289 534 L C -0.899 175.881 176.870 -0.150 0.000 1.044 534 L CA -0.618 54.146 54.840 -0.127 0.000 0.807 534 L CB 0.265 42.277 42.059 -0.077 0.000 1.192 534 L HN 0.624 nan 8.230 nan 0.000 0.425 535 I N 5.071 125.503 120.570 -0.231 0.000 2.328 535 I HA 0.252 4.419 4.170 -0.005 0.000 0.287 535 I C -0.005 176.023 176.117 -0.147 0.000 1.012 535 I CA -0.373 60.828 61.300 -0.165 0.000 1.195 535 I CB 1.422 39.301 38.000 -0.202 0.000 1.350 535 I HN 0.633 nan 8.210 nan 0.000 0.464 536 E N 6.277 126.398 120.200 -0.132 0.000 2.052 536 E HA 0.234 4.581 4.350 -0.005 0.000 0.283 536 E C -1.164 175.239 176.600 -0.327 0.000 1.071 536 E CA -0.553 55.678 56.400 -0.282 0.000 0.851 536 E CB 0.658 30.207 29.700 -0.250 0.000 1.066 536 E HN 0.627 nan 8.360 nan 0.000 0.396 537 C N 6.139 125.247 119.300 -0.320 0.000 2.265 537 C HA 0.350 4.807 4.460 -0.005 0.000 0.332 537 C C -0.339 174.469 174.990 -0.304 0.000 1.248 537 C CA -0.809 58.108 59.018 -0.170 0.000 1.727 537 C CB -1.130 26.586 27.740 -0.040 0.000 2.348 537 C HN 0.589 nan 8.230 nan 0.000 0.519 538 F N 5.245 125.181 119.950 -0.024 0.000 2.411 538 F HA 0.663 5.187 4.527 -0.005 0.000 0.355 538 F C 0.699 176.503 175.800 0.005 0.000 1.117 538 F CA -0.385 57.602 58.000 -0.022 0.000 1.139 538 F CB 0.349 39.371 39.000 0.037 0.000 1.120 538 F HN 0.501 nan 8.300 nan 0.000 0.493 539 I N -0.765 119.886 120.570 0.135 0.000 3.195 539 I HA 0.882 5.049 4.170 -0.005 0.000 0.313 539 I C -0.077 176.113 176.117 0.121 0.000 1.237 539 I CA -1.400 59.965 61.300 0.108 0.000 0.963 539 I CB 1.735 39.762 38.000 0.045 0.000 1.278 539 I HN 0.556 nan 8.210 nan 0.000 0.460 540 G N 1.031 109.890 108.800 0.099 0.000 2.503 540 G HA2 0.265 4.222 3.960 -0.005 0.000 0.257 540 G HA3 0.265 4.222 3.960 -0.005 0.000 0.257 540 G C 0.443 175.388 174.900 0.074 0.000 1.214 540 G CA -0.473 44.687 45.100 0.101 0.000 0.839 540 G HN 0.973 nan 8.290 nan 0.000 0.559 541 R N 0.100 120.649 120.500 0.082 0.000 2.096 541 R HA -0.079 4.258 4.340 -0.005 0.000 0.235 541 R C 1.764 178.082 176.300 0.030 0.000 1.127 541 R CA 1.835 57.969 56.100 0.057 0.000 0.968 541 R CB -0.109 30.226 30.300 0.058 0.000 0.861 541 R HN 0.705 nan 8.270 nan 0.000 0.440 542 E N 0.024 120.237 120.200 0.023 0.000 2.481 542 E HA -0.086 4.261 4.350 -0.005 0.000 0.195 542 E C -0.262 176.340 176.600 0.002 0.000 1.047 542 E CA 0.059 56.463 56.400 0.007 0.000 0.867 542 E CB 0.167 29.868 29.700 0.002 0.000 0.858 542 E HN 0.241 nan 8.360 nan 0.000 0.513 543 D N 1.440 121.847 120.400 0.012 0.000 2.608 543 D HA 0.016 4.653 4.640 -0.005 0.000 0.224 543 D C -0.546 175.754 176.300 -0.000 0.000 1.123 543 D CA -0.232 53.772 54.000 0.008 0.000 1.030 543 D CB -0.521 40.291 40.800 0.020 0.000 1.093 543 D HN 0.108 nan 8.370 nan 0.000 0.497 544 C N 0.096 119.388 119.300 -0.014 0.000 2.973 544 C HA 0.850 5.307 4.460 -0.005 0.000 0.329 544 C C 0.756 175.720 174.990 -0.044 0.000 1.327 544 C CA -0.765 58.239 59.018 -0.023 0.000 1.632 544 C CB 0.679 28.400 27.740 -0.032 0.000 2.098 544 C HN 0.452 nan 8.230 nan 0.000 0.469 545 T N -1.056 113.464 114.554 -0.057 0.000 2.932 545 T HA 0.184 4.531 4.350 -0.005 0.000 0.312 545 T C 0.615 175.233 174.700 -0.136 0.000 1.071 545 T CA 0.343 62.395 62.100 -0.079 0.000 1.128 545 T CB 0.273 69.105 68.868 -0.060 0.000 0.984 545 T HN 0.823 nan 8.240 nan 0.000 0.549 546 E N 1.157 121.293 120.200 -0.108 0.000 2.204 546 E HA -0.115 4.232 4.350 -0.005 0.000 0.194 546 E C 2.018 178.515 176.600 -0.172 0.000 0.989 546 E CA 1.021 57.353 56.400 -0.113 0.000 0.824 546 E CB -0.039 29.617 29.700 -0.074 0.000 0.756 546 E HN 0.781 nan 8.360 nan 0.000 0.477 547 E N 0.858 120.929 120.200 -0.215 0.000 2.051 547 E HA -0.194 4.153 4.350 -0.005 0.000 0.192 547 E C 1.906 178.114 176.600 -0.654 0.000 0.991 547 E CA 0.648 56.860 56.400 -0.315 0.000 0.799 547 E CB -0.165 29.438 29.700 -0.162 0.000 0.748 547 E HN 0.101 nan 8.360 nan 0.000 0.449 548 L N 0.385 121.013 121.223 -0.992 0.000 1.989 548 L HA -0.198 4.139 4.340 -0.005 0.000 0.211 548 L C 2.096 178.749 176.870 -0.361 0.000 1.071 548 L CA 1.594 55.798 54.840 -1.061 0.000 0.749 548 L CB -0.663 40.962 42.059 -0.723 0.000 0.890 548 L HN 0.038 nan 8.230 nan 0.000 0.431 549 V N -0.015 119.753 119.914 -0.243 0.000 2.282 549 V HA -0.369 3.748 4.120 -0.005 0.000 0.249 549 V C 2.642 178.675 176.094 -0.102 0.000 1.057 549 V CA 2.431 64.656 62.300 -0.125 0.000 1.032 549 V CB -0.852 30.911 31.823 -0.099 0.000 0.645 549 V HN 0.498 nan 8.190 nan 0.000 0.447 550 K N -1.477 118.852 120.400 -0.119 0.000 2.057 550 K HA -0.221 4.096 4.320 -0.005 0.000 0.206 550 K C 1.978 178.536 176.600 -0.071 0.000 1.050 550 K CA 1.886 58.121 56.287 -0.087 0.000 0.935 550 K CB -0.310 32.140 32.500 -0.083 0.000 0.715 550 K HN 0.631 nan 8.250 nan 0.000 0.439 551 W N 1.483 122.600 121.300 -0.305 0.000 2.381 551 W HA -0.095 4.561 4.660 -0.006 0.000 0.301 551 W C 1.971 178.377 176.519 -0.189 0.000 1.205 551 W CA 1.890 59.063 57.345 -0.286 0.000 1.285 551 W CB -0.578 28.660 29.460 -0.370 0.000 1.133 551 W HN 0.075 nan 8.180 nan 0.000 0.521 552 G N 0.567 109.356 108.800 -0.018 0.000 2.422 552 G HA2 -0.289 3.667 3.960 -0.005 0.000 0.218 552 G HA3 -0.289 3.667 3.960 -0.005 0.000 0.218 552 G C 1.471 176.247 174.900 -0.206 0.000 1.146 552 G CA 1.170 46.184 45.100 -0.143 0.000 0.769 552 G HN 0.302 nan 8.290 nan 0.000 0.547 553 K N -0.156 120.158 120.400 -0.144 0.000 2.057 553 K HA -0.033 4.284 4.320 -0.005 0.000 0.207 553 K C 2.782 179.292 176.600 -0.150 0.000 1.049 553 K CA 0.833 57.054 56.287 -0.110 0.000 0.931 553 K CB -0.076 32.379 32.500 -0.075 0.000 0.714 553 K HN 0.024 nan 8.250 nan 0.000 0.440 554 R N 0.634 121.002 120.500 -0.221 0.000 2.066 554 R HA -0.060 4.277 4.340 -0.005 0.000 0.232 554 R C 2.373 178.506 176.300 -0.278 0.000 1.131 554 R CA 0.921 56.888 56.100 -0.222 0.000 0.955 554 R CB -1.151 29.004 30.300 -0.241 0.000 0.851 554 R HN 0.058 nan 8.270 nan 0.000 0.432 555 V N 1.716 121.325 119.914 -0.508 0.000 2.282 555 V HA -0.278 3.839 4.120 -0.005 0.000 0.249 555 V C 2.577 178.547 176.094 -0.207 0.000 1.057 555 V CA 2.052 64.074 62.300 -0.464 0.000 1.032 555 V CB -1.025 30.295 31.823 -0.839 0.000 0.645 555 V HN 0.352 nan 8.190 nan 0.000 0.447 556 A N -0.055 122.660 122.820 -0.175 0.000 1.883 556 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 556 A C 2.428 179.985 177.584 -0.046 0.000 1.186 556 A CA 2.446 54.441 52.037 -0.071 0.000 0.624 556 A CB -0.890 18.097 19.000 -0.022 0.000 0.822 556 A HN 0.616 nan 8.150 nan 0.000 0.444 557 A N -0.421 122.370 122.820 -0.048 0.000 1.902 557 A HA 0.192 4.509 4.320 -0.005 0.000 0.217 557 A C 2.495 180.086 177.584 0.011 0.000 1.181 557 A CA 2.074 54.102 52.037 -0.015 0.000 0.623 557 A CB -0.946 18.046 19.000 -0.015 0.000 0.818 557 A HN 1.060 nan 8.150 nan 0.000 0.443 558 A N 0.277 123.109 122.820 0.020 0.000 1.898 558 A HA -0.158 4.159 4.320 -0.005 0.000 0.216 558 A C 1.885 179.526 177.584 0.095 0.000 1.181 558 A CA 1.643 53.744 52.037 0.106 0.000 0.620 558 A CB -0.604 18.494 19.000 0.163 0.000 0.819 558 A HN 0.522 nan 8.150 nan 0.000 0.442 559 N N 0.676 119.401 118.700 0.042 0.000 2.149 559 N HA -0.133 4.604 4.740 -0.005 0.000 0.188 559 N C 1.823 177.337 175.510 0.007 0.000 1.019 559 N CA 1.895 54.962 53.050 0.027 0.000 0.857 559 N CB -0.370 38.114 38.487 -0.006 0.000 0.997 559 N HN 0.631 nan 8.380 nan 0.000 0.426 560 S N 0.273 115.969 115.700 -0.007 0.000 2.556 560 S HA 0.054 4.521 4.470 -0.005 0.000 0.216 560 S C 0.586 175.183 174.600 -0.005 0.000 0.970 560 S CA -0.652 57.536 58.200 -0.021 0.000 0.912 560 S CB 0.085 63.261 63.200 -0.041 0.000 0.790 560 S HN 0.321 nan 8.310 nan 0.000 0.504 561 R N 1.429 121.937 120.500 0.013 0.000 2.585 561 R HA 0.199 4.536 4.340 -0.005 0.000 0.275 561 R C -0.803 175.499 176.300 0.003 0.000 1.018 561 R CA -0.267 55.841 56.100 0.013 0.000 1.072 561 R CB 0.138 30.454 30.300 0.026 0.000 0.953 561 R HN -0.121 nan 8.270 nan 0.000 0.419 562 K N 3.505 123.904 120.400 -0.001 0.000 2.319 562 K HA 0.198 4.515 4.320 -0.005 0.000 0.265 562 K C -2.068 174.527 176.600 -0.008 0.000 1.000 562 K CA -1.770 54.514 56.287 -0.005 0.000 0.943 562 K CB 0.045 32.542 32.500 -0.005 0.000 0.950 562 K HN 0.545 nan 8.250 nan 0.000 0.485 563 P HA -0.029 nan 4.420 nan 0.000 0.265 563 P C -0.889 176.402 177.300 -0.015 0.000 1.187 563 P CA -0.117 62.975 63.100 -0.013 0.000 0.766 563 P CB 0.433 32.126 31.700 -0.012 0.000 0.820 564 V N 3.063 122.965 119.914 -0.020 0.000 2.481 564 V HA 0.152 4.269 4.120 -0.005 0.000 0.286 564 V C 0.709 176.791 176.094 -0.020 0.000 1.042 564 V CA -0.715 61.572 62.300 -0.021 0.000 0.928 564 V CB 1.100 32.906 31.823 -0.029 0.000 0.986 564 V HN 0.559 nan 8.190 nan 0.000 0.462 565 N N 4.455 123.145 118.700 -0.017 0.000 2.411 565 N HA 0.052 4.788 4.740 -0.005 0.000 0.265 565 N C -0.238 175.262 175.510 -0.017 0.000 1.266 565 N CA 0.571 53.612 53.050 -0.015 0.000 0.889 565 N CB 0.272 38.751 38.487 -0.013 0.000 1.069 565 N HN 0.674 nan 8.380 nan 0.000 0.476 566 K N 0.000 120.390 120.400 -0.017 0.000 2.780 566 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 566 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 566 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543