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 2wva_1_Y 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 IEVMIHDGPY 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 0.000 174.487 174.600 -0.188 0.000 1.055 2 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 2 S CB 0.000 63.211 63.200 0.019 0.000 0.593 3 Y N 1.116 121.444 120.300 0.046 0.000 2.487 3 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 3 Y C 1.157 177.094 175.900 0.062 0.000 1.076 3 Y CA 0.051 58.191 58.100 0.067 0.000 1.115 3 Y CB 2.140 40.675 38.460 0.125 0.000 1.235 3 Y HN 1.007 nan 8.280 nan 0.000 0.468 4 T N -2.692 111.985 114.554 0.203 0.000 2.948 4 T HA 0.349 4.699 4.350 0.000 0.000 0.285 4 T C 0.890 175.686 174.700 0.160 0.000 1.019 4 T CA -0.748 61.432 62.100 0.133 0.000 1.013 4 T CB 1.059 69.971 68.868 0.072 0.000 1.117 4 T HN 0.357 nan 8.240 nan 0.000 0.533 5 V N 1.645 121.606 119.914 0.079 0.000 2.278 5 V HA -0.119 4.001 4.120 0.000 0.000 0.251 5 V C 2.855 179.000 176.094 0.085 0.000 1.062 5 V CA 2.648 64.974 62.300 0.043 0.000 1.038 5 V CB -1.501 30.319 31.823 -0.006 0.000 0.646 5 V HN 1.110 nan 8.190 nan 0.000 0.447 6 G N -0.250 108.594 108.800 0.073 0.000 2.402 6 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 6 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 6 G C 1.742 176.695 174.900 0.089 0.000 1.162 6 G CA 1.458 46.593 45.100 0.059 0.000 0.777 6 G HN 0.591 nan 8.290 nan 0.000 0.539 7 T N -2.705 111.932 114.554 0.138 0.000 3.023 7 T HA -0.058 4.292 4.350 0.000 0.000 0.266 7 T C 2.062 176.954 174.700 0.320 0.000 1.093 7 T CA 1.028 63.236 62.100 0.180 0.000 1.129 7 T CB -0.331 68.606 68.868 0.116 0.000 0.899 7 T HN 0.258 nan 8.240 nan 0.000 0.491 8 Y N 1.637 122.049 120.300 0.187 0.000 2.163 8 Y HA 0.069 4.620 4.550 0.000 0.000 0.288 8 Y C 2.159 178.043 175.900 -0.026 0.000 1.136 8 Y CA 1.164 59.281 58.100 0.029 0.000 1.147 8 Y CB -0.595 37.845 38.460 -0.033 0.000 0.987 8 Y HN 0.221 nan 8.280 nan 0.000 0.509 9 L N 0.732 122.098 121.223 0.239 0.000 2.012 9 L HA -0.148 4.192 4.340 0.000 0.000 0.210 9 L C 2.447 179.309 176.870 -0.013 0.000 1.073 9 L CA 2.296 57.194 54.840 0.096 0.000 0.748 9 L CB -1.384 40.697 42.059 0.036 0.000 0.891 9 L HN 0.259 nan 8.230 nan 0.000 0.431 10 A N -0.783 122.029 122.820 -0.014 0.000 1.908 10 A HA -0.285 4.035 4.320 0.000 0.000 0.218 10 A C 2.258 179.821 177.584 -0.035 0.000 1.181 10 A CA 1.919 53.926 52.037 -0.051 0.000 0.627 10 A CB -0.786 18.201 19.000 -0.023 0.000 0.818 10 A HN 0.600 nan 8.150 nan 0.000 0.445 11 E N -0.243 119.943 120.200 -0.024 0.000 2.047 11 E HA -0.167 4.183 4.350 0.000 0.000 0.191 11 E C 2.177 178.702 176.600 -0.124 0.000 0.987 11 E CA 1.192 57.556 56.400 -0.060 0.000 0.799 11 E CB -0.165 29.488 29.700 -0.079 0.000 0.752 11 E HN 0.349 nan 8.360 nan 0.000 0.449 12 R N 0.181 120.568 120.500 -0.189 0.000 2.091 12 R HA -0.091 4.249 4.340 0.000 0.000 0.238 12 R C 2.489 178.742 176.300 -0.078 0.000 1.136 12 R CA 1.186 57.193 56.100 -0.155 0.000 0.959 12 R CB -1.001 29.220 30.300 -0.133 0.000 0.856 12 R HN 0.348 nan 8.270 nan 0.000 0.437 13 L N -0.062 121.125 121.223 -0.060 0.000 2.093 13 L HA -0.116 4.224 4.340 0.000 0.000 0.208 13 L C 2.429 179.301 176.870 0.004 0.000 1.085 13 L CA 0.787 55.609 54.840 -0.029 0.000 0.755 13 L CB -0.495 41.535 42.059 -0.048 0.000 0.904 13 L HN -0.072 nan 8.230 nan 0.000 0.435 14 V N -0.378 119.532 119.914 -0.007 0.000 2.358 14 V HA -0.286 3.834 4.120 0.000 0.000 0.246 14 V C 2.427 178.539 176.094 0.030 0.000 1.047 14 V CA 1.613 63.919 62.300 0.011 0.000 1.035 14 V CB -0.490 31.332 31.823 -0.001 0.000 0.658 14 V HN 0.498 nan 8.190 nan 0.000 0.452 15 Q N -0.206 119.604 119.800 0.017 0.000 2.226 15 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 15 Q C 2.019 178.115 176.000 0.161 0.000 0.975 15 Q CA 1.783 57.619 55.803 0.056 0.000 0.866 15 Q CB -0.195 28.551 28.738 0.012 0.000 0.915 15 Q HN 0.870 nan 8.270 nan 0.000 0.440 16 I N -4.761 115.889 120.570 0.132 0.000 3.793 16 I HA 0.354 4.524 4.170 0.000 0.000 0.315 16 I C 0.894 177.160 176.117 0.248 0.000 1.275 16 I CA 0.666 62.113 61.300 0.245 0.000 1.214 16 I CB 0.310 38.316 38.000 0.010 0.000 1.018 16 I HN 0.158 nan 8.210 nan 0.000 0.439 17 G N 1.463 110.356 108.800 0.155 0.000 2.184 17 G HA2 -0.165 3.795 3.960 0.000 0.000 0.206 17 G HA3 -0.165 3.795 3.960 0.000 0.000 0.206 17 G C -0.235 174.745 174.900 0.133 0.000 0.995 17 G CA -0.404 44.767 45.100 0.119 0.000 0.651 17 G HN 0.217 nan 8.290 nan 0.000 0.511 18 L N 0.846 122.158 121.223 0.148 0.000 2.410 18 L HA 0.453 4.793 4.340 0.000 0.000 0.273 18 L C 1.420 178.370 176.870 0.134 0.000 1.152 18 L CA 0.425 55.388 54.840 0.206 0.000 0.855 18 L CB 0.997 43.142 42.059 0.144 0.000 1.129 18 L HN 0.009 nan 8.230 nan 0.000 0.463 19 K N 2.005 122.530 120.400 0.209 0.000 2.355 19 K HA 0.252 4.572 4.320 0.000 0.000 0.198 19 K C -0.361 175.978 176.600 -0.436 0.000 1.039 19 K CA 0.074 56.330 56.287 -0.052 0.000 1.075 19 K CB 0.379 32.870 32.500 -0.015 0.000 0.870 19 K HN 0.605 nan 8.250 nan 0.000 0.540 20 H N -0.445 118.528 119.070 -0.161 0.000 3.016 20 H HA 0.369 4.925 4.556 0.000 0.000 0.362 20 H C -0.361 174.620 175.328 -0.578 0.000 1.233 20 H CA -0.962 54.782 56.048 -0.507 0.000 1.124 20 H CB 1.307 30.601 29.762 -0.779 0.000 1.850 20 H HN 0.044 nan 8.280 nan 0.000 0.549 21 H N 0.078 118.836 119.070 -0.520 0.000 2.928 21 H HA 0.492 5.048 4.556 0.000 0.000 0.371 21 H C -1.568 173.405 175.328 -0.591 0.000 1.186 21 H CA -0.923 54.861 56.048 -0.440 0.000 1.134 21 H CB 1.258 30.909 29.762 -0.185 0.000 1.824 21 H HN 0.359 nan 8.280 nan 0.000 0.554 22 F N 0.574 120.474 119.950 -0.084 0.000 2.458 22 F HA 0.711 5.238 4.527 0.000 0.000 0.330 22 F C 0.281 176.096 175.800 0.025 0.000 1.082 22 F CA -0.379 57.571 58.000 -0.084 0.000 0.995 22 F CB 2.146 41.125 39.000 -0.035 0.000 1.170 22 F HN 0.876 nan 8.300 nan 0.000 0.478 23 A N 1.264 124.202 122.820 0.196 0.000 2.594 23 A HA 0.827 5.147 4.320 0.000 0.000 0.295 23 A C -1.979 175.766 177.584 0.268 0.000 1.071 23 A CA -0.724 51.447 52.037 0.224 0.000 0.685 23 A CB 1.582 20.725 19.000 0.238 0.000 1.285 23 A HN 0.498 nan 8.150 nan 0.000 0.405 24 V N 1.378 121.414 119.914 0.203 0.000 2.525 24 V HA 0.652 4.772 4.120 0.000 0.000 0.299 24 V C 0.668 176.839 176.094 0.129 0.000 1.034 24 V CA -0.324 62.072 62.300 0.160 0.000 0.863 24 V CB 1.235 33.117 31.823 0.098 0.000 0.999 24 V HN 1.534 nan 8.190 nan 0.000 0.423 25 A N 3.461 126.340 122.820 0.098 0.000 2.483 25 A HA 0.762 5.082 4.320 0.000 0.000 0.238 25 A C 0.627 178.258 177.584 0.078 0.000 1.070 25 A CA 0.669 52.750 52.037 0.073 0.000 0.770 25 A CB 0.359 19.360 19.000 0.003 0.000 1.008 25 A HN 1.452 nan 8.150 nan 0.000 0.497 26 G N 0.422 109.284 108.800 0.103 0.000 2.720 26 G HA2 0.457 4.417 3.960 0.000 0.000 0.295 26 G HA3 0.457 4.417 3.960 0.000 0.000 0.295 26 G C 0.004 174.983 174.900 0.131 0.000 1.437 26 G CA 0.224 45.409 45.100 0.141 0.000 0.886 26 G HN 0.695 nan 8.290 nan 0.000 0.509 27 D N -0.294 120.162 120.400 0.093 0.000 2.265 27 D HA -0.196 4.444 4.640 0.000 0.000 0.208 27 D C 1.111 177.403 176.300 -0.013 0.000 0.977 27 D CA 1.287 55.278 54.000 -0.015 0.000 0.871 27 D CB -0.137 40.592 40.800 -0.119 0.000 0.925 27 D HN 0.397 nan 8.370 nan 0.000 0.485 28 Y N 0.773 121.166 120.300 0.155 0.000 2.583 28 Y HA 0.031 4.581 4.550 0.000 0.000 0.293 28 Y C 1.470 177.416 175.900 0.076 0.000 1.157 28 Y CA 1.038 59.200 58.100 0.103 0.000 1.315 28 Y CB -0.255 38.275 38.460 0.116 0.000 1.021 28 Y HN 0.212 nan 8.280 nan 0.000 0.536 29 N N -1.525 117.300 118.700 0.207 0.000 2.143 29 N HA 0.031 4.771 4.740 0.000 0.000 0.222 29 N C 0.888 176.459 175.510 0.102 0.000 1.264 29 N CA 0.167 53.302 53.050 0.142 0.000 0.897 29 N CB -0.859 37.709 38.487 0.136 0.000 1.092 29 N HN 0.243 nan 8.380 nan 0.000 0.516 30 L N 0.012 121.285 121.223 0.084 0.000 2.012 30 L HA -0.089 4.251 4.340 0.000 0.000 0.210 30 L C 1.923 178.826 176.870 0.055 0.000 1.073 30 L CA 1.190 56.065 54.840 0.059 0.000 0.748 30 L CB -0.493 41.585 42.059 0.031 0.000 0.891 30 L HN 0.031 nan 8.230 nan 0.000 0.431 31 V N -0.155 119.788 119.914 0.049 0.000 2.358 31 V HA -0.264 3.856 4.120 0.000 0.000 0.246 31 V C 2.391 178.513 176.094 0.047 0.000 1.047 31 V CA 1.462 63.787 62.300 0.042 0.000 1.035 31 V CB -0.386 31.459 31.823 0.036 0.000 0.658 31 V HN 0.313 nan 8.190 nan 0.000 0.452 32 L N -0.138 121.117 121.223 0.053 0.000 2.012 32 L HA -0.172 4.168 4.340 0.000 0.000 0.210 32 L C 2.198 179.099 176.870 0.051 0.000 1.073 32 L CA 1.949 56.816 54.840 0.045 0.000 0.748 32 L CB -0.595 41.489 42.059 0.043 0.000 0.891 32 L HN 0.209 nan 8.230 nan 0.000 0.431 33 L N -0.787 120.483 121.223 0.079 0.000 2.083 33 L HA -0.219 4.121 4.340 0.000 0.000 0.209 33 L C 2.275 179.206 176.870 0.102 0.000 1.083 33 L CA 1.285 56.195 54.840 0.116 0.000 0.752 33 L CB -0.911 41.242 42.059 0.157 0.000 0.899 33 L HN 0.300 nan 8.230 nan 0.000 0.433 34 D N 0.083 120.526 120.400 0.073 0.000 2.104 34 D HA -0.186 4.454 4.640 0.000 0.000 0.194 34 D C 1.965 178.292 176.300 0.045 0.000 0.994 34 D CA 1.143 55.176 54.000 0.055 0.000 0.830 34 D CB -0.299 40.523 40.800 0.037 0.000 0.959 34 D HN 0.338 nan 8.370 nan 0.000 0.452 35 N N 0.218 118.941 118.700 0.038 0.000 2.188 35 N HA -0.060 4.680 4.740 0.000 0.000 0.184 35 N C 2.067 177.591 175.510 0.024 0.000 1.018 35 N CA 0.373 53.441 53.050 0.028 0.000 0.858 35 N CB 0.008 38.514 38.487 0.031 0.000 0.989 35 N HN 0.217 nan 8.380 nan 0.000 0.426 36 L N 0.997 122.232 121.223 0.021 0.000 2.141 36 L HA -0.092 4.248 4.340 0.000 0.000 0.209 36 L C 2.211 179.121 176.870 0.066 0.000 1.094 36 L CA 0.658 55.495 54.840 -0.004 0.000 0.763 36 L CB -0.271 41.731 42.059 -0.095 0.000 0.908 36 L HN 0.131 nan 8.230 nan 0.000 0.437 37 L N -0.614 120.659 121.223 0.083 0.000 2.275 37 L HA -0.171 4.169 4.340 0.000 0.000 0.215 37 L C 2.317 179.208 176.870 0.035 0.000 1.119 37 L CA 0.606 55.489 54.840 0.073 0.000 0.790 37 L CB -0.199 41.906 42.059 0.076 0.000 0.919 37 L HN 0.298 nan 8.230 nan 0.000 0.443 38 L N -0.717 120.519 121.223 0.023 0.000 2.201 38 L HA -0.141 4.199 4.340 0.000 0.000 0.212 38 L C 1.185 178.051 176.870 -0.007 0.000 1.105 38 L CA 0.486 55.327 54.840 0.001 0.000 0.775 38 L CB -0.442 41.611 42.059 -0.011 0.000 0.913 38 L HN 0.306 nan 8.230 nan 0.000 0.440 39 N N 1.030 119.732 118.700 0.003 0.000 2.415 39 N HA -0.002 4.738 4.740 0.000 0.000 0.246 39 N C 0.557 176.063 175.510 -0.006 0.000 1.078 39 N CA 0.096 53.145 53.050 -0.001 0.000 0.942 39 N CB 0.995 39.487 38.487 0.009 0.000 1.140 39 N HN 0.016 nan 8.380 nan 0.000 0.501 40 K N 2.237 122.626 120.400 -0.018 0.000 2.459 40 K HA 0.079 4.399 4.320 0.000 0.000 0.193 40 K C 0.457 177.030 176.600 -0.045 0.000 1.030 40 K CA 0.154 56.423 56.287 -0.030 0.000 1.026 40 K CB 0.270 32.754 32.500 -0.027 0.000 0.809 40 K HN 0.514 nan 8.250 nan 0.000 0.504 41 N N 1.230 119.907 118.700 -0.038 0.000 2.521 41 N HA -0.019 4.721 4.740 0.000 0.000 0.188 41 N C 0.777 176.240 175.510 -0.078 0.000 1.146 41 N CA 0.440 53.461 53.050 -0.048 0.000 0.893 41 N CB 0.120 38.590 38.487 -0.028 0.000 0.975 41 N HN 0.391 nan 8.380 nan 0.000 0.451 42 M N -1.618 117.930 119.600 -0.086 0.000 2.575 42 M HA 0.493 4.973 4.480 0.000 0.000 0.284 42 M C -1.332 174.852 176.300 -0.192 0.000 1.253 42 M CA -0.831 54.376 55.300 -0.156 0.000 0.861 42 M CB 2.568 35.130 32.600 -0.064 0.000 1.733 42 M HN -0.296 nan 8.290 nan 0.000 0.462 43 E N 0.975 120.960 120.200 -0.360 0.000 2.227 43 E HA 0.348 4.698 4.350 0.000 0.000 0.268 43 E C -1.379 174.895 176.600 -0.543 0.000 0.990 43 E CA -0.813 55.379 56.400 -0.347 0.000 0.856 43 E CB 2.112 31.623 29.700 -0.315 0.000 1.159 43 E HN 0.615 nan 8.360 nan 0.000 0.401 44 Q N 1.727 121.184 119.800 -0.572 0.000 2.340 44 Q HA 0.317 4.657 4.340 0.000 0.000 0.259 44 Q C -1.481 173.950 176.000 -0.948 0.000 0.964 44 Q CA -0.527 54.719 55.803 -0.929 0.000 0.900 44 Q CB 1.144 29.542 28.738 -0.567 0.000 1.228 44 Q HN 0.254 nan 8.270 nan 0.000 0.449 45 V N 5.233 124.580 119.914 -0.945 0.000 2.398 45 V HA 0.330 4.450 4.120 0.000 0.000 0.286 45 V C -0.922 174.869 176.094 -0.504 0.000 1.026 45 V CA -0.685 61.209 62.300 -0.676 0.000 0.868 45 V CB 0.626 32.100 31.823 -0.582 0.000 0.982 45 V HN 0.651 nan 8.190 nan 0.000 0.443 46 Y N 2.513 122.849 120.300 0.060 0.000 2.352 46 Y HA 0.629 5.179 4.550 0.000 0.000 0.326 46 Y C 0.520 176.489 175.900 0.116 0.000 1.166 46 Y CA -0.709 57.438 58.100 0.079 0.000 1.182 46 Y CB 1.264 39.742 38.460 0.030 0.000 1.216 46 Y HN 0.567 nan 8.280 nan 0.000 0.474 47 C N 0.291 119.745 119.300 0.256 0.000 2.719 47 C HA 0.358 4.818 4.460 0.000 0.000 0.327 47 C C 1.496 176.522 174.990 0.060 0.000 1.238 47 C CA -0.723 58.374 59.018 0.132 0.000 1.727 47 C CB 1.490 29.326 27.740 0.160 0.000 2.256 47 C HN 1.113 nan 8.230 nan 0.000 0.489 48 C N 1.480 120.771 119.300 -0.016 0.000 2.462 48 C HA -0.002 4.458 4.460 0.000 0.000 0.278 48 C C 1.014 176.008 174.990 0.006 0.000 1.253 48 C CA 1.055 60.057 59.018 -0.027 0.000 1.713 48 C CB -1.457 26.238 27.740 -0.076 0.000 2.049 48 C HN 1.008 nan 8.230 nan 0.000 0.477 49 N N -0.581 118.127 118.700 0.014 0.000 2.697 49 N HA 0.310 5.050 4.740 0.000 0.000 0.272 49 N C -0.364 175.159 175.510 0.022 0.000 1.381 49 N CA -0.595 52.468 53.050 0.021 0.000 0.797 49 N CB 0.417 38.919 38.487 0.025 0.000 1.523 49 N HN -0.076 nan 8.380 nan 0.000 0.518 50 E N -0.573 119.630 120.200 0.005 0.000 2.216 50 E HA 0.060 4.410 4.350 0.000 0.000 0.192 50 E C 1.340 177.912 176.600 -0.046 0.000 0.988 50 E CA 0.307 56.698 56.400 -0.014 0.000 0.834 50 E CB -0.145 29.530 29.700 -0.041 0.000 0.772 50 E HN 0.530 nan 8.360 nan 0.000 0.479 51 L N 0.976 122.176 121.223 -0.037 0.000 2.027 51 L HA -0.134 4.206 4.340 0.000 0.000 0.206 51 L C 1.331 178.163 176.870 -0.063 0.000 1.074 51 L CA 1.718 56.507 54.840 -0.086 0.000 0.745 51 L CB -0.393 41.675 42.059 0.016 0.000 0.898 51 L HN 0.021 nan 8.230 nan 0.000 0.433 52 N N -1.094 117.633 118.700 0.045 0.000 2.223 52 N HA -0.204 4.536 4.740 0.000 0.000 0.185 52 N C 2.020 177.560 175.510 0.051 0.000 1.016 52 N CA 1.418 54.524 53.050 0.093 0.000 0.863 52 N CB -1.042 37.475 38.487 0.050 0.000 0.983 52 N HN 0.541 nan 8.380 nan 0.000 0.429 53 C N 0.381 119.694 119.300 0.022 0.000 2.432 53 C HA 0.022 4.482 4.460 0.000 0.000 0.277 53 C C 2.739 177.701 174.990 -0.048 0.000 1.249 53 C CA 1.287 60.324 59.018 0.031 0.000 1.725 53 C CB -1.274 26.510 27.740 0.075 0.000 2.028 53 C HN 0.511 nan 8.230 nan 0.000 0.477 54 G N -0.604 108.140 108.800 -0.092 0.000 2.446 54 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 54 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 54 G C 1.332 176.160 174.900 -0.120 0.000 1.168 54 G CA 0.938 45.946 45.100 -0.154 0.000 0.771 54 G HN 0.481 nan 8.290 nan 0.000 0.551 55 F N 1.765 121.706 119.950 -0.014 0.000 2.293 55 F HA 0.035 4.563 4.527 0.000 0.000 0.300 55 F C 3.007 178.747 175.800 -0.101 0.000 1.086 55 F CA 0.872 58.878 58.000 0.010 0.000 1.375 55 F CB -0.445 38.572 39.000 0.028 0.000 1.045 55 F HN 0.086 nan 8.300 nan 0.000 0.516 56 S N 0.024 115.698 115.700 -0.043 0.000 2.368 56 S HA -0.153 4.317 4.470 0.000 0.000 0.224 56 S C 2.434 176.639 174.600 -0.657 0.000 1.029 56 S CA 1.038 59.020 58.200 -0.363 0.000 0.988 56 S CB -0.691 62.209 63.200 -0.500 0.000 0.838 56 S HN 0.350 nan 8.310 nan 0.000 0.462 57 A N 1.634 124.100 122.820 -0.589 0.000 1.902 57 A HA -0.159 4.161 4.320 0.000 0.000 0.217 57 A C 2.098 179.704 177.584 0.036 0.000 1.181 57 A CA 1.507 53.389 52.037 -0.257 0.000 0.623 57 A CB -0.570 18.410 19.000 -0.033 0.000 0.818 57 A HN 0.450 nan 8.150 nan 0.000 0.443 58 E N -0.181 120.075 120.200 0.093 0.000 2.085 58 E HA -0.173 4.177 4.350 0.000 0.000 0.194 58 E C 2.152 178.908 176.600 0.260 0.000 0.994 58 E CA 1.428 57.964 56.400 0.226 0.000 0.801 58 E CB -0.480 29.462 29.700 0.403 0.000 0.743 58 E HN 0.514 nan 8.360 nan 0.000 0.453 59 G N -0.382 108.541 108.800 0.205 0.000 2.408 59 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 59 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 59 G C 1.515 176.554 174.900 0.230 0.000 1.150 59 G CA 0.777 46.005 45.100 0.213 0.000 0.776 59 G HN 0.353 nan 8.290 nan 0.000 0.542 60 Y N 1.903 122.213 120.300 0.016 0.000 2.181 60 Y HA -0.021 4.529 4.550 0.000 0.000 0.288 60 Y C 2.929 178.863 175.900 0.057 0.000 1.146 60 Y CA 1.394 59.510 58.100 0.027 0.000 1.164 60 Y CB -0.192 38.354 38.460 0.144 0.000 0.982 60 Y HN 0.246 nan 8.280 nan 0.000 0.515 61 A N 0.268 123.225 122.820 0.228 0.000 1.972 61 A HA -0.189 4.131 4.320 0.000 0.000 0.219 61 A C 2.228 179.865 177.584 0.088 0.000 1.169 61 A CA 1.640 53.765 52.037 0.146 0.000 0.635 61 A CB -0.557 18.536 19.000 0.154 0.000 0.810 61 A HN 0.529 nan 8.150 nan 0.000 0.446 62 R N -0.688 119.906 120.500 0.158 0.000 2.120 62 R HA -0.035 4.305 4.340 0.000 0.000 0.234 62 R C 2.265 178.648 176.300 0.139 0.000 1.123 62 R CA 1.142 57.366 56.100 0.207 0.000 0.975 62 R CB -0.284 30.228 30.300 0.354 0.000 0.866 62 R HN 0.525 nan 8.270 nan 0.000 0.446 63 A N 0.482 123.248 122.820 -0.089 0.000 1.943 63 A HA 0.017 4.337 4.320 0.000 0.000 0.213 63 A C 1.564 178.951 177.584 -0.328 0.000 1.181 63 A CA 0.786 52.571 52.037 -0.422 0.000 0.653 63 A CB 0.325 18.767 19.000 -0.929 0.000 0.833 63 A HN 0.002 nan 8.150 nan 0.000 0.451 64 K N -2.031 118.177 120.400 -0.321 0.000 2.402 64 K HA 0.278 4.598 4.320 0.000 0.000 0.203 64 K C 1.081 177.635 176.600 -0.075 0.000 1.077 64 K CA 0.796 56.933 56.287 -0.249 0.000 1.051 64 K CB 1.164 33.419 32.500 -0.407 0.000 0.907 64 K HN 0.647 nan 8.250 nan 0.000 0.554 65 G N 1.264 110.045 108.800 -0.031 0.000 2.279 65 G HA2 -0.230 3.730 3.960 0.000 0.000 0.223 65 G HA3 -0.230 3.730 3.960 0.000 0.000 0.223 65 G C 0.227 175.163 174.900 0.060 0.000 1.015 65 G CA 0.081 45.192 45.100 0.020 0.000 0.621 65 G HN 0.621 nan 8.290 nan 0.000 0.506 66 A N -1.010 121.872 122.820 0.102 0.000 2.588 66 A HA 1.160 5.480 4.320 0.000 0.000 0.290 66 A C -0.272 177.461 177.584 0.249 0.000 1.136 66 A CA 0.676 52.791 52.037 0.130 0.000 0.681 66 A CB 0.885 19.942 19.000 0.095 0.000 1.282 66 A HN 2.300 nan 8.150 nan 0.000 0.421 67 A N -1.266 121.686 122.820 0.220 0.000 2.566 67 A HA 0.994 5.314 4.320 0.000 0.000 0.290 67 A C -0.799 176.884 177.584 0.165 0.000 1.071 67 A CA 0.052 52.256 52.037 0.278 0.000 0.658 67 A CB 0.520 19.737 19.000 0.362 0.000 1.285 67 A HN 2.653 nan 8.150 nan 0.000 0.427 68 A N -0.542 122.381 122.820 0.172 0.000 2.486 68 A HA 0.959 5.279 4.320 0.000 0.000 0.300 68 A C -0.452 177.256 177.584 0.206 0.000 1.048 68 A CA 0.109 52.227 52.037 0.136 0.000 0.696 68 A CB 1.360 20.405 19.000 0.074 0.000 1.278 68 A HN 2.552 nan 8.150 nan 0.000 0.405 69 A N 1.231 124.141 122.820 0.150 0.000 2.356 69 A HA 0.721 5.041 4.320 0.000 0.000 0.310 69 A C -1.060 176.593 177.584 0.116 0.000 1.075 69 A CA -0.483 51.654 52.037 0.167 0.000 0.746 69 A CB 1.379 20.446 19.000 0.112 0.000 1.221 69 A HN 1.393 nan 8.150 nan 0.000 0.443 70 V N 3.172 123.170 119.914 0.141 0.000 2.409 70 V HA 0.662 4.782 4.120 0.000 0.000 0.291 70 V C 0.124 176.280 176.094 0.104 0.000 1.020 70 V CA -0.399 61.963 62.300 0.104 0.000 0.848 70 V CB 0.965 32.860 31.823 0.120 0.000 0.990 70 V HN 1.183 nan 8.190 nan 0.000 0.430 71 V N 1.438 121.394 119.914 0.071 0.000 3.158 71 V HA 0.789 4.909 4.120 0.000 0.000 0.311 71 V C -0.234 175.904 176.094 0.073 0.000 1.181 71 V CA -0.603 61.733 62.300 0.060 0.000 1.054 71 V CB 2.000 33.830 31.823 0.011 0.000 1.085 71 V HN 0.695 nan 8.190 nan 0.000 0.446 72 T N -0.119 114.480 114.554 0.076 0.000 2.902 72 T HA 0.484 4.834 4.350 0.000 0.000 0.280 72 T C -0.841 173.925 174.700 0.109 0.000 0.992 72 T CA -0.194 61.998 62.100 0.153 0.000 1.015 72 T CB 0.678 69.668 68.868 0.203 0.000 1.044 72 T HN 0.792 nan 8.240 nan 0.000 0.520 73 Y N 2.877 123.198 120.300 0.035 0.000 2.717 73 Y HA 0.188 4.738 4.550 0.000 0.000 0.330 73 Y C 1.564 177.412 175.900 -0.086 0.000 1.217 73 Y CA 1.508 59.529 58.100 -0.133 0.000 1.506 73 Y CB -0.314 37.836 38.460 -0.515 0.000 1.268 73 Y HN 1.005 nan 8.280 nan 0.000 0.561 74 S N 1.036 116.303 115.700 -0.722 0.000 3.844 74 S HA -0.343 4.127 4.470 0.000 0.000 0.256 74 S C 1.374 175.811 174.600 -0.272 0.000 1.740 74 S CA 2.249 60.138 58.200 -0.517 0.000 3.913 74 S CB -1.851 61.151 63.200 -0.332 0.000 0.658 74 S HN 1.161 nan 8.310 nan 0.000 0.463 75 V N 0.756 120.539 119.914 -0.218 0.000 2.626 75 V HA 0.210 4.330 4.120 0.000 0.000 0.252 75 V C 2.140 178.127 176.094 -0.180 0.000 1.067 75 V CA 2.452 64.634 62.300 -0.197 0.000 1.081 75 V CB -1.381 30.266 31.823 -0.293 0.000 0.686 75 V HN 0.711 nan 8.190 nan 0.000 0.468 76 G N -0.279 108.412 108.800 -0.182 0.000 2.437 76 G HA2 0.126 4.086 3.960 0.000 0.000 0.212 76 G HA3 0.126 4.086 3.960 0.000 0.000 0.212 76 G C 1.691 176.464 174.900 -0.211 0.000 1.174 76 G CA 0.809 45.826 45.100 -0.139 0.000 0.811 76 G HN 0.741 nan 8.290 nan 0.000 0.537 77 A N 0.639 123.273 122.820 -0.310 0.000 1.877 77 A HA 0.069 4.389 4.320 0.000 0.000 0.216 77 A C 2.368 179.392 177.584 -0.933 0.000 1.186 77 A CA 1.438 53.151 52.037 -0.541 0.000 0.620 77 A CB -0.547 18.128 19.000 -0.541 0.000 0.822 77 A HN 0.269 nan 8.150 nan 0.000 0.443 78 L N 0.883 121.658 121.223 -0.747 0.000 2.013 78 L HA -0.225 4.115 4.340 0.000 0.000 0.212 78 L C 3.063 179.782 176.870 -0.251 0.000 1.073 78 L CA 2.572 57.079 54.840 -0.555 0.000 0.753 78 L CB -0.789 41.149 42.059 -0.201 0.000 0.890 78 L HN 0.597 nan 8.230 nan 0.000 0.432 79 S N -1.096 114.504 115.700 -0.166 0.000 2.383 79 S HA -0.128 4.342 4.470 0.000 0.000 0.227 79 S C 2.139 176.696 174.600 -0.071 0.000 1.026 79 S CA 0.736 58.903 58.200 -0.055 0.000 0.981 79 S CB -0.851 62.330 63.200 -0.033 0.000 0.818 79 S HN 0.343 nan 8.310 nan 0.000 0.472 80 A N 1.284 124.015 122.820 -0.148 0.000 2.024 80 A HA 0.061 4.381 4.320 0.000 0.000 0.220 80 A C 1.839 179.424 177.584 0.001 0.000 1.164 80 A CA 1.242 53.208 52.037 -0.119 0.000 0.643 80 A CB -1.039 17.896 19.000 -0.107 0.000 0.806 80 A HN 0.473 nan 8.150 nan 0.000 0.451 81 F N 0.567 120.486 119.950 -0.051 0.000 2.154 81 F HA -0.179 4.348 4.527 0.000 0.000 0.301 81 F C 2.172 177.955 175.800 -0.029 0.000 1.087 81 F CA 1.160 59.134 58.000 -0.043 0.000 1.274 81 F CB -0.923 38.062 39.000 -0.024 0.000 1.009 81 F HN 0.326 nan 8.300 nan 0.000 0.485 82 D N 0.027 120.553 120.400 0.209 0.000 2.123 82 D HA -0.147 4.493 4.640 0.000 0.000 0.196 82 D C 2.238 178.574 176.300 0.060 0.000 0.992 82 D CA 1.372 55.540 54.000 0.280 0.000 0.833 82 D CB -0.124 40.855 40.800 0.298 0.000 0.954 82 D HN 0.206 nan 8.370 nan 0.000 0.455 83 A N 0.500 123.109 122.820 -0.352 0.000 1.929 83 A HA -0.078 4.242 4.320 0.000 0.000 0.216 83 A C 2.245 179.621 177.584 -0.347 0.000 1.176 83 A CA 0.658 52.218 52.037 -0.794 0.000 0.628 83 A CB -0.372 17.988 19.000 -1.067 0.000 0.816 83 A HN 0.230 nan 8.150 nan 0.000 0.444 84 I N 0.282 120.747 120.570 -0.176 0.000 2.226 84 I HA -0.168 4.002 4.170 0.000 0.000 0.245 84 I C 2.697 178.676 176.117 -0.229 0.000 1.100 84 I CA 1.404 62.642 61.300 -0.103 0.000 1.374 84 I CB -2.011 36.014 38.000 0.042 0.000 1.057 84 I HN 0.334 nan 8.210 nan 0.000 0.413 85 G N 0.850 109.451 108.800 -0.332 0.000 2.469 85 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 85 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 85 G C 1.763 175.832 174.900 -1.385 0.000 1.150 85 G CA 1.015 45.702 45.100 -0.688 0.000 0.763 85 G HN 0.484 nan 8.290 nan 0.000 0.561 86 G N 0.990 108.804 108.800 -1.642 0.000 2.418 86 G HA2 0.044 4.004 3.960 0.000 0.000 0.217 86 G HA3 0.044 4.004 3.960 0.000 0.000 0.217 86 G C 2.044 176.660 174.900 -0.474 0.000 1.158 86 G CA 1.509 45.708 45.100 -1.502 0.000 0.771 86 G HN 0.680 nan 8.290 nan 0.000 0.545 87 A N -0.258 122.410 122.820 -0.253 0.000 1.930 87 A HA -0.001 4.319 4.320 0.000 0.000 0.217 87 A C 2.190 179.713 177.584 -0.101 0.000 1.175 87 A CA 1.594 53.580 52.037 -0.085 0.000 0.627 87 A CB -0.609 18.375 19.000 -0.028 0.000 0.815 87 A HN 0.435 nan 8.150 nan 0.000 0.443 88 Y N 0.573 120.724 120.300 -0.249 0.000 2.145 88 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 88 Y C 2.666 178.479 175.900 -0.145 0.000 1.145 88 Y CA 1.280 59.269 58.100 -0.185 0.000 1.148 88 Y CB -0.441 37.895 38.460 -0.207 0.000 0.981 88 Y HN 0.307 nan 8.280 nan 0.000 0.507 89 A N -0.292 122.546 122.820 0.030 0.000 2.019 89 A HA -0.121 4.199 4.320 0.000 0.000 0.219 89 A C 1.723 179.320 177.584 0.021 0.000 1.164 89 A CA 1.774 53.871 52.037 0.100 0.000 0.644 89 A CB -0.340 18.796 19.000 0.226 0.000 0.805 89 A HN 0.500 nan 8.150 nan 0.000 0.449 90 E N 0.226 120.403 120.200 -0.039 0.000 2.501 90 E HA 0.052 4.402 4.350 0.000 0.000 0.200 90 E C -0.609 175.964 176.600 -0.045 0.000 1.016 90 E CA -0.284 56.098 56.400 -0.030 0.000 0.921 90 E CB -0.183 29.503 29.700 -0.025 0.000 1.034 90 E HN 0.588 nan 8.360 nan 0.000 0.468 91 N N 0.870 119.504 118.700 -0.111 0.000 2.714 91 N HA -0.207 4.533 4.740 0.000 0.000 0.253 91 N C -0.729 174.726 175.510 -0.093 0.000 1.024 91 N CA 0.664 53.627 53.050 -0.145 0.000 0.726 91 N CB -1.474 36.944 38.487 -0.115 0.000 0.908 91 N HN 0.224 nan 8.380 nan 0.000 0.542 92 L N 0.257 121.435 121.223 -0.075 0.000 2.356 92 L HA 0.423 4.763 4.340 0.000 0.000 0.277 92 L C -2.115 174.740 176.870 -0.026 0.000 0.996 92 L CA -1.800 53.029 54.840 -0.019 0.000 0.822 92 L CB 2.227 44.311 42.059 0.042 0.000 1.256 92 L HN -0.221 nan 8.230 nan 0.000 0.413 93 P HA 0.086 nan 4.420 nan 0.000 0.244 93 P C -0.578 176.736 177.300 0.023 0.000 1.769 93 P CA -0.036 63.054 63.100 -0.018 0.000 1.102 93 P CB 0.101 31.785 31.700 -0.025 0.000 1.937 94 V N 4.457 124.389 119.914 0.030 0.000 2.432 94 V HA 0.262 4.382 4.120 0.000 0.000 0.275 94 V C 0.702 176.824 176.094 0.046 0.000 1.043 94 V CA -0.440 61.895 62.300 0.057 0.000 0.925 94 V CB 1.236 33.095 31.823 0.060 0.000 0.985 94 V HN 0.279 nan 8.190 nan 0.000 0.466 95 I N 5.939 126.539 120.570 0.051 0.000 2.307 95 I HA 0.322 4.492 4.170 0.000 0.000 0.289 95 I C -0.432 175.711 176.117 0.044 0.000 1.021 95 I CA -0.417 60.903 61.300 0.033 0.000 1.224 95 I CB 1.369 39.373 38.000 0.007 0.000 1.376 95 I HN 0.424 nan 8.210 nan 0.000 0.470 96 L N 8.916 130.174 121.223 0.060 0.000 2.264 96 L HA 0.570 4.910 4.340 0.000 0.000 0.289 96 L C -0.766 176.091 176.870 -0.023 0.000 1.044 96 L CA 0.073 54.956 54.840 0.072 0.000 0.807 96 L CB 0.787 42.955 42.059 0.181 0.000 1.192 96 L HN 0.393 nan 8.230 nan 0.000 0.425 97 I N 4.214 124.759 120.570 -0.042 0.000 2.406 97 I HA 0.454 4.624 4.170 0.000 0.000 0.290 97 I C -0.102 175.968 176.117 -0.078 0.000 0.999 97 I CA -0.082 61.145 61.300 -0.121 0.000 1.124 97 I CB 1.927 39.876 38.000 -0.086 0.000 1.289 97 I HN 0.595 nan 8.210 nan 0.000 0.441 98 S N 3.870 119.489 115.700 -0.136 0.000 2.501 98 S HA 0.779 5.249 4.470 0.000 0.000 0.301 98 S C 0.141 174.748 174.600 0.012 0.000 1.096 98 S CA -0.611 57.578 58.200 -0.019 0.000 1.063 98 S CB 1.191 64.419 63.200 0.047 0.000 1.042 98 S HN 0.807 nan 8.310 nan 0.000 0.494 99 G N 1.991 110.842 108.800 0.085 0.000 2.594 99 G HA2 0.569 4.529 3.960 0.000 0.000 0.243 99 G HA3 0.569 4.529 3.960 0.000 0.000 0.243 99 G C -0.140 174.804 174.900 0.073 0.000 1.229 99 G CA 0.134 45.303 45.100 0.116 0.000 0.843 99 G HN 1.166 nan 8.290 nan 0.000 0.578 100 A N 1.761 124.548 122.820 -0.055 0.000 2.593 100 A HA 0.893 5.213 4.320 0.000 0.000 0.290 100 A C -2.907 174.398 177.584 -0.465 0.000 1.126 100 A CA -1.379 50.421 52.037 -0.396 0.000 0.695 100 A CB 1.274 20.169 19.000 -0.176 0.000 1.290 100 A HN 0.511 nan 8.150 nan 0.000 0.414 101 P HA 0.012 nan 4.420 nan 0.000 0.268 101 P C -0.306 176.952 177.300 -0.069 0.000 1.208 101 P CA -0.283 62.547 63.100 -0.449 0.000 0.777 101 P CB 0.332 31.535 31.700 -0.828 0.000 0.875 102 N N 2.927 121.654 118.700 0.046 0.000 2.292 102 N HA -0.124 4.616 4.740 0.000 0.000 0.258 102 N C 0.994 176.567 175.510 0.105 0.000 1.261 102 N CA 0.239 53.336 53.050 0.079 0.000 0.845 102 N CB 0.263 38.794 38.487 0.075 0.000 1.064 102 N HN 0.370 nan 8.380 nan 0.000 0.471 103 N N 3.609 122.400 118.700 0.152 0.000 2.573 103 N HA -0.121 4.619 4.740 0.000 0.000 0.187 103 N C 0.348 175.971 175.510 0.188 0.000 1.107 103 N CA 0.798 53.985 53.050 0.228 0.000 0.918 103 N CB -0.250 38.325 38.487 0.146 0.000 0.966 103 N HN 0.469 nan 8.380 nan 0.000 0.448 104 N N 0.610 119.383 118.700 0.122 0.000 2.457 104 N HA -0.057 4.683 4.740 0.000 0.000 0.180 104 N C 0.093 175.653 175.510 0.083 0.000 1.050 104 N CA 0.607 53.715 53.050 0.096 0.000 0.906 104 N CB 0.049 38.593 38.487 0.094 0.000 0.968 104 N HN 0.349 nan 8.380 nan 0.000 0.445 105 D N -0.086 120.357 120.400 0.071 0.000 2.349 105 D HA -0.011 4.629 4.640 0.000 0.000 0.215 105 D C 0.369 176.611 176.300 -0.096 0.000 1.016 105 D CA 0.359 54.374 54.000 0.024 0.000 0.870 105 D CB 0.102 40.909 40.800 0.012 0.000 0.917 105 D HN 0.333 nan 8.370 nan 0.000 0.524 106 H N 0.582 119.635 119.070 -0.028 0.000 2.732 106 H HA 0.259 4.815 4.556 0.000 0.000 0.351 106 H C 1.053 176.332 175.328 -0.083 0.000 1.090 106 H CA 0.242 56.268 56.048 -0.037 0.000 1.431 106 H CB 1.025 30.694 29.762 -0.156 0.000 1.447 106 H HN -0.030 nan 8.280 nan 0.000 0.582 107 A N 2.072 124.911 122.820 0.031 0.000 2.704 107 A HA -0.212 4.108 4.320 0.000 0.000 0.299 107 A C 1.260 178.792 177.584 -0.086 0.000 1.507 107 A CA 1.165 53.185 52.037 -0.029 0.000 0.776 107 A CB -1.784 17.203 19.000 -0.021 0.000 1.027 107 A HN 0.877 nan 8.150 nan 0.000 0.475 108 A N -1.247 121.470 122.820 -0.172 0.000 2.498 108 A HA 0.593 4.913 4.320 0.000 0.000 0.238 108 A C 2.071 179.461 177.584 -0.322 0.000 1.225 108 A CA 1.257 53.090 52.037 -0.341 0.000 0.978 108 A CB -0.210 18.376 19.000 -0.690 0.000 1.142 108 A HN 2.618 nan 8.150 nan 0.000 0.552 109 G N 0.261 108.967 108.800 -0.156 0.000 2.225 109 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 109 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 109 G C -0.249 174.732 174.900 0.135 0.000 1.060 109 G CA 0.448 45.539 45.100 -0.015 0.000 0.833 109 G HN 0.820 nan 8.290 nan 0.000 0.498 110 H N -1.122 118.003 119.070 0.091 0.000 2.467 110 H HA 0.472 5.028 4.556 0.000 0.000 0.326 110 H C 0.167 175.609 175.328 0.189 0.000 1.094 110 H CA -1.213 54.904 56.048 0.116 0.000 1.253 110 H CB 1.952 31.775 29.762 0.103 0.000 1.439 110 H HN 0.118 nan 8.280 nan 0.000 0.479 111 V N 5.784 125.862 119.914 0.273 0.000 2.498 111 V HA 0.136 4.256 4.120 0.000 0.000 0.279 111 V C 0.171 176.414 176.094 0.248 0.000 1.048 111 V CA -0.260 62.193 62.300 0.255 0.000 0.967 111 V CB 0.730 32.648 31.823 0.158 0.000 0.988 111 V HN 0.518 nan 8.190 nan 0.000 0.473 112 L N 4.623 126.026 121.223 0.300 0.000 2.354 112 L HA 0.559 4.899 4.340 0.000 0.000 0.269 112 L C 0.272 177.264 176.870 0.203 0.000 1.005 112 L CA -1.018 53.936 54.840 0.191 0.000 0.819 112 L CB 1.792 43.844 42.059 -0.012 0.000 1.311 112 L HN 0.786 nan 8.230 nan 0.000 0.423 113 H N 1.463 120.589 119.070 0.093 0.000 2.929 113 H HA -0.040 4.516 4.556 0.000 0.000 0.358 113 H C -0.003 175.440 175.328 0.191 0.000 1.111 113 H CA 0.420 56.486 56.048 0.030 0.000 1.409 113 H CB 0.348 29.985 29.762 -0.207 0.000 1.373 113 H HN 0.750 nan 8.280 nan 0.000 0.610 114 H N -1.533 117.658 119.070 0.201 0.000 3.641 114 H HA -0.181 4.375 4.556 0.000 0.000 0.193 114 H C 0.456 175.919 175.328 0.224 0.000 1.013 114 H CA 0.984 57.144 56.048 0.187 0.000 1.212 114 H CB -1.753 28.136 29.762 0.212 0.000 1.089 114 H HN 0.929 nan 8.280 nan 0.000 0.339 115 A N 0.101 123.154 122.820 0.387 0.000 2.352 115 A HA 0.677 4.998 4.320 0.000 0.000 0.299 115 A C 1.549 179.301 177.584 0.280 0.000 1.160 115 A CA -0.117 52.202 52.037 0.470 0.000 0.933 115 A CB 0.477 19.909 19.000 0.720 0.000 1.387 115 A HN 0.105 nan 8.150 nan 0.000 0.487 116 L N -0.328 121.001 121.223 0.177 0.000 2.395 116 L HA 0.168 4.508 4.340 0.000 0.000 0.218 116 L C 1.738 178.630 176.870 0.037 0.000 1.130 116 L CA 1.215 56.052 54.840 -0.006 0.000 0.826 116 L CB -0.252 41.666 42.059 -0.235 0.000 0.941 116 L HN 1.181 nan 8.230 nan 0.000 0.451 117 G N -0.373 108.486 108.800 0.099 0.000 2.184 117 G HA2 -0.219 3.741 3.960 0.000 0.000 0.206 117 G HA3 -0.219 3.741 3.960 0.000 0.000 0.206 117 G C 0.289 175.218 174.900 0.049 0.000 0.995 117 G CA -0.149 45.002 45.100 0.084 0.000 0.651 117 G HN 0.319 nan 8.290 nan 0.000 0.511 118 K N -0.083 120.321 120.400 0.006 0.000 2.399 118 K HA 0.629 4.949 4.320 0.000 0.000 0.247 118 K C 1.507 178.058 176.600 -0.082 0.000 1.036 118 K CA 0.083 56.348 56.287 -0.037 0.000 0.977 118 K CB 0.476 32.932 32.500 -0.073 0.000 1.272 118 K HN 0.216 nan 8.250 nan 0.000 0.501 119 T N -2.394 112.082 114.554 -0.131 0.000 3.186 119 T HA 0.051 4.401 4.350 0.000 0.000 0.257 119 T C -0.258 174.145 174.700 -0.495 0.000 1.029 119 T CA -0.432 61.559 62.100 -0.182 0.000 0.916 119 T CB -0.503 68.344 68.868 -0.034 0.000 1.041 119 T HN 0.600 nan 8.240 nan 0.000 0.562 120 D N 0.024 120.047 120.400 -0.629 0.000 2.527 120 D HA 0.180 4.820 4.640 0.000 0.000 0.233 120 D C -1.142 174.753 176.300 -0.675 0.000 1.063 120 D CA -0.961 52.660 54.000 -0.632 0.000 0.880 120 D CB 1.416 42.118 40.800 -0.163 0.000 1.457 120 D HN 0.204 nan 8.370 nan 0.000 0.475 121 Y N 0.125 120.546 120.300 0.202 0.000 2.713 121 Y HA 0.193 4.743 4.550 0.000 0.000 0.269 121 Y C 1.112 177.136 175.900 0.207 0.000 1.106 121 Y CA -0.516 57.703 58.100 0.198 0.000 1.174 121 Y CB 0.005 38.421 38.460 -0.073 0.000 1.186 121 Y HN 0.594 nan 8.280 nan 0.000 0.555 122 H N -1.061 118.142 119.070 0.221 0.000 2.563 122 H HA -0.027 4.529 4.556 0.000 0.000 0.264 122 H C 1.831 177.243 175.328 0.140 0.000 0.957 122 H CA 0.723 56.889 56.048 0.197 0.000 1.173 122 H CB 0.217 30.078 29.762 0.166 0.000 1.420 122 H HN 0.448 nan 8.280 nan 0.000 0.551 123 Y N -0.510 119.928 120.300 0.230 0.000 2.224 123 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 123 Y C 2.370 178.324 175.900 0.092 0.000 1.146 123 Y CA 1.334 59.519 58.100 0.143 0.000 1.182 123 Y CB -0.760 37.765 38.460 0.107 0.000 0.983 123 Y HN 0.247 nan 8.280 nan 0.000 0.524 124 Q N 0.558 120.062 119.800 -0.493 0.000 2.050 124 Q HA -0.202 4.139 4.340 0.000 0.000 0.202 124 Q C 2.260 178.174 176.000 -0.144 0.000 0.980 124 Q CA 1.920 57.580 55.803 -0.239 0.000 0.840 124 Q CB -0.295 28.201 28.738 -0.405 0.000 0.898 124 Q HN 0.568 nan 8.270 nan 0.000 0.424 125 L N 1.341 122.460 121.223 -0.175 0.000 1.990 125 L HA -0.246 4.095 4.340 0.000 0.000 0.213 125 L C 1.866 178.567 176.870 -0.282 0.000 1.072 125 L CA 2.229 56.903 54.840 -0.277 0.000 0.755 125 L CB -0.587 41.321 42.059 -0.251 0.000 0.889 125 L HN 0.297 nan 8.230 nan 0.000 0.432 126 E N -0.946 119.167 120.200 -0.145 0.000 2.085 126 E HA -0.285 4.065 4.350 0.000 0.000 0.194 126 E C 2.159 178.688 176.600 -0.118 0.000 0.994 126 E CA 1.936 58.308 56.400 -0.046 0.000 0.801 126 E CB -0.311 29.453 29.700 0.106 0.000 0.743 126 E HN 0.574 nan 8.360 nan 0.000 0.453 127 M N 0.393 119.924 119.600 -0.115 0.000 2.117 127 M HA -0.157 4.323 4.480 0.000 0.000 0.262 127 M C 2.524 178.488 176.300 -0.559 0.000 1.065 127 M CA 1.507 56.686 55.300 -0.202 0.000 1.114 127 M CB -0.263 32.349 32.600 0.021 0.000 1.361 127 M HN 0.134 nan 8.290 nan 0.000 0.408 128 A N 0.456 122.793 122.820 -0.804 0.000 1.972 128 A HA -0.161 4.159 4.320 0.000 0.000 0.219 128 A C 2.059 179.300 177.584 -0.571 0.000 1.169 128 A CA 1.567 52.970 52.037 -1.057 0.000 0.635 128 A CB -0.553 17.629 19.000 -1.364 0.000 0.810 128 A HN 0.443 nan 8.150 nan 0.000 0.446 129 K N 0.066 120.240 120.400 -0.376 0.000 2.281 129 K HA -0.103 4.217 4.320 0.000 0.000 0.203 129 K C 1.244 177.717 176.600 -0.213 0.000 1.046 129 K CA 1.140 57.299 56.287 -0.213 0.000 0.938 129 K CB -0.191 32.235 32.500 -0.123 0.000 0.737 129 K HN 0.464 nan 8.250 nan 0.000 0.458 130 N N 1.146 119.690 118.700 -0.260 0.000 2.459 130 N HA -0.075 4.665 4.740 0.000 0.000 0.181 130 N C 1.395 176.715 175.510 -0.317 0.000 1.046 130 N CA 1.050 53.959 53.050 -0.235 0.000 0.904 130 N CB 0.255 38.626 38.487 -0.193 0.000 0.964 130 N HN 0.403 nan 8.380 nan 0.000 0.444 131 I N -2.630 117.717 120.570 -0.371 0.000 3.813 131 I HA 0.269 4.439 4.170 0.000 0.000 0.323 131 I C -0.351 175.585 176.117 -0.302 0.000 1.536 131 I CA -0.465 60.578 61.300 -0.429 0.000 1.083 131 I CB 0.508 38.301 38.000 -0.344 0.000 1.265 131 I HN -0.236 nan 8.210 nan 0.000 0.507 132 T N -2.931 111.514 114.554 -0.181 0.000 2.865 132 T HA 0.751 5.101 4.350 0.000 0.000 0.294 132 T C 0.566 175.362 174.700 0.161 0.000 1.119 132 T CA -0.069 62.072 62.100 0.068 0.000 1.007 132 T CB 2.389 71.267 68.868 0.017 0.000 1.225 132 T HN 0.008 nan 8.240 nan 0.000 0.515 133 A N 0.049 122.980 122.820 0.186 0.000 2.147 133 A HA 0.782 5.103 4.320 0.000 0.000 0.211 133 A C 1.037 178.654 177.584 0.055 0.000 1.160 133 A CA 0.533 52.648 52.037 0.130 0.000 0.781 133 A CB -0.508 18.517 19.000 0.043 0.000 0.842 133 A HN 1.635 nan 8.150 nan 0.000 0.475 134 A N -1.447 121.401 122.820 0.048 0.000 2.594 134 A HA 0.718 5.038 4.320 0.000 0.000 0.296 134 A C -0.859 176.783 177.584 0.096 0.000 1.061 134 A CA 0.162 52.237 52.037 0.063 0.000 0.689 134 A CB 0.583 19.571 19.000 -0.021 0.000 1.280 134 A HN 1.623 nan 8.150 nan 0.000 0.406 135 A N 1.649 124.547 122.820 0.130 0.000 2.456 135 A HA 0.763 5.083 4.320 0.000 0.000 0.288 135 A C -1.280 176.409 177.584 0.174 0.000 1.042 135 A CA -0.383 51.776 52.037 0.202 0.000 0.738 135 A CB 1.256 20.325 19.000 0.115 0.000 1.266 135 A HN 0.640 nan 8.150 nan 0.000 0.407 136 E N 0.732 121.029 120.200 0.162 0.000 2.293 136 E HA 0.665 5.015 4.350 0.000 0.000 0.270 136 E C -0.706 175.866 176.600 -0.046 0.000 0.879 136 E CA -0.578 55.846 56.400 0.041 0.000 0.756 136 E CB 2.434 32.141 29.700 0.011 0.000 1.208 136 E HN 0.901 nan 8.360 nan 0.000 0.428 137 A N 3.305 126.033 122.820 -0.153 0.000 2.317 137 A HA 0.713 5.034 4.320 0.000 0.000 0.327 137 A C -0.314 176.899 177.584 -0.617 0.000 1.178 137 A CA -0.632 51.181 52.037 -0.374 0.000 0.817 137 A CB 0.428 19.168 19.000 -0.433 0.000 1.189 137 A HN 0.551 nan 8.150 nan 0.000 0.489 138 I N 2.575 122.806 120.570 -0.564 0.000 2.354 138 I HA 0.277 4.447 4.170 0.000 0.000 0.286 138 I C -0.574 175.299 176.117 -0.407 0.000 1.007 138 I CA -0.149 60.894 61.300 -0.429 0.000 1.167 138 I CB 1.118 38.980 38.000 -0.229 0.000 1.320 138 I HN 0.814 nan 8.210 nan 0.000 0.458 139 Y N 2.951 123.201 120.300 -0.083 0.000 2.498 139 Y HA 0.118 4.668 4.550 0.000 0.000 0.259 139 Y C 1.379 177.239 175.900 -0.068 0.000 1.086 139 Y CA -0.312 57.727 58.100 -0.102 0.000 1.287 139 Y CB 0.327 38.672 38.460 -0.192 0.000 1.146 139 Y HN 0.508 nan 8.280 nan 0.000 0.523 140 T N -3.532 111.056 114.554 0.056 0.000 2.916 140 T HA 0.369 4.719 4.350 0.000 0.000 0.292 140 T C -2.413 172.275 174.700 -0.020 0.000 1.055 140 T CA -2.424 59.691 62.100 0.024 0.000 1.009 140 T CB 2.636 71.518 68.868 0.023 0.000 1.118 140 T HN -0.343 nan 8.240 nan 0.000 0.497 141 P HA -0.006 nan 4.420 nan 0.000 0.217 141 P C 1.094 178.353 177.300 -0.068 0.000 1.150 141 P CA 0.964 64.040 63.100 -0.040 0.000 0.832 141 P CB 0.071 31.761 31.700 -0.017 0.000 0.787 142 E N -0.028 120.142 120.200 -0.051 0.000 2.209 142 E HA -0.187 4.164 4.350 0.000 0.000 0.196 142 E C 1.790 178.337 176.600 -0.088 0.000 0.993 142 E CA 1.104 57.467 56.400 -0.061 0.000 0.819 142 E CB -0.670 29.008 29.700 -0.036 0.000 0.745 142 E HN 0.463 nan 8.360 nan 0.000 0.477 143 E N -0.188 119.960 120.200 -0.087 0.000 2.299 143 E HA 0.025 4.375 4.350 0.000 0.000 0.193 143 E C 1.946 178.456 176.600 -0.150 0.000 0.998 143 E CA 0.457 56.796 56.400 -0.102 0.000 0.851 143 E CB 0.035 29.684 29.700 -0.085 0.000 0.795 143 E HN 0.267 nan 8.360 nan 0.000 0.492 144 A N 2.310 125.023 122.820 -0.179 0.000 1.883 144 A HA -0.135 4.185 4.320 0.000 0.000 0.217 144 A C -0.315 177.056 177.584 -0.355 0.000 1.186 144 A CA 1.298 53.196 52.037 -0.232 0.000 0.624 144 A CB -1.440 17.429 19.000 -0.218 0.000 0.822 144 A HN 0.128 nan 8.150 nan 0.000 0.444 145 P HA -0.138 nan 4.420 nan 0.000 0.215 145 P C 1.800 178.935 177.300 -0.274 0.000 1.157 145 P CA 2.095 64.732 63.100 -0.772 0.000 0.868 145 P CB -0.171 31.131 31.700 -0.664 0.000 0.788 146 A N -0.289 122.432 122.820 -0.165 0.000 1.902 146 A HA -0.227 4.093 4.320 0.000 0.000 0.217 146 A C 2.120 179.686 177.584 -0.030 0.000 1.181 146 A CA 1.935 53.931 52.037 -0.068 0.000 0.623 146 A CB -1.111 17.847 19.000 -0.070 0.000 0.818 146 A HN 0.130 nan 8.150 nan 0.000 0.443 147 K N -0.531 119.829 120.400 -0.067 0.000 2.057 147 K HA 0.043 4.363 4.320 0.000 0.000 0.206 147 K C 1.776 178.381 176.600 0.008 0.000 1.050 147 K CA 1.298 57.570 56.287 -0.025 0.000 0.935 147 K CB -0.301 32.151 32.500 -0.078 0.000 0.715 147 K HN 0.518 nan 8.250 nan 0.000 0.439 148 I N 1.489 122.040 120.570 -0.031 0.000 2.179 148 I HA -0.302 3.868 4.170 0.000 0.000 0.242 148 I C 1.609 177.758 176.117 0.054 0.000 1.088 148 I CA 1.276 62.586 61.300 0.017 0.000 1.357 148 I CB -0.269 37.775 38.000 0.073 0.000 1.051 148 I HN 0.151 nan 8.210 nan 0.000 0.409 149 D N -0.424 120.028 120.400 0.087 0.000 2.117 149 D HA -0.240 4.400 4.640 0.000 0.000 0.197 149 D C 1.983 178.305 176.300 0.037 0.000 0.987 149 D CA 1.494 55.535 54.000 0.069 0.000 0.829 149 D CB -0.435 40.419 40.800 0.090 0.000 0.961 149 D HN 0.455 nan 8.370 nan 0.000 0.460 150 H N 0.638 119.693 119.070 -0.025 0.000 2.321 150 H HA -0.088 4.468 4.556 0.000 0.000 0.300 150 H C 1.979 177.288 175.328 -0.032 0.000 1.087 150 H CA 2.397 58.428 56.048 -0.029 0.000 1.319 150 H CB -0.169 29.576 29.762 -0.028 0.000 1.379 150 H HN 0.053 nan 8.280 nan 0.000 0.501 151 V N -1.048 118.787 119.914 -0.132 0.000 2.548 151 V HA -0.105 4.015 4.120 0.000 0.000 0.249 151 V C 2.361 178.357 176.094 -0.164 0.000 1.055 151 V CA 1.763 63.955 62.300 -0.181 0.000 1.065 151 V CB -0.723 31.073 31.823 -0.044 0.000 0.681 151 V HN 0.453 nan 8.190 nan 0.000 0.462 152 I N 0.050 120.546 120.570 -0.122 0.000 2.202 152 I HA -0.161 4.009 4.170 0.000 0.000 0.242 152 I C 2.871 178.876 176.117 -0.186 0.000 1.091 152 I CA 1.853 63.072 61.300 -0.135 0.000 1.368 152 I CB -0.453 37.478 38.000 -0.115 0.000 1.058 152 I HN 0.239 nan 8.210 nan 0.000 0.410 153 K N 0.293 120.582 120.400 -0.184 0.000 2.074 153 K HA -0.178 4.142 4.320 0.000 0.000 0.209 153 K C 2.103 178.589 176.600 -0.190 0.000 1.048 153 K CA 2.026 58.199 56.287 -0.189 0.000 0.926 153 K CB -0.339 32.083 32.500 -0.130 0.000 0.713 153 K HN 0.337 nan 8.250 nan 0.000 0.444 154 T N 0.941 115.350 114.554 -0.241 0.000 2.777 154 T HA -0.126 4.224 4.350 0.000 0.000 0.266 154 T C 1.971 176.575 174.700 -0.160 0.000 1.040 154 T CA 1.303 63.270 62.100 -0.221 0.000 1.141 154 T CB -0.233 68.441 68.868 -0.324 0.000 0.868 154 T HN 0.333 nan 8.240 nan 0.000 0.444 155 A N 1.352 124.082 122.820 -0.151 0.000 1.908 155 A HA -0.030 4.290 4.320 0.000 0.000 0.218 155 A C 2.304 179.818 177.584 -0.117 0.000 1.181 155 A CA 1.314 53.281 52.037 -0.116 0.000 0.627 155 A CB -0.868 18.077 19.000 -0.091 0.000 0.818 155 A HN 0.481 nan 8.150 nan 0.000 0.445 156 L N -1.367 119.771 121.223 -0.143 0.000 2.056 156 L HA -0.133 4.207 4.340 0.000 0.000 0.207 156 L C 2.815 179.628 176.870 -0.095 0.000 1.078 156 L CA 1.682 56.441 54.840 -0.134 0.000 0.749 156 L CB -0.474 41.429 42.059 -0.260 0.000 0.901 156 L HN 0.485 nan 8.230 nan 0.000 0.433 157 R N 0.398 120.836 120.500 -0.104 0.000 2.062 157 R HA -0.120 4.220 4.340 0.000 0.000 0.229 157 R C 1.934 178.176 176.300 -0.097 0.000 1.128 157 R CA 1.337 57.389 56.100 -0.081 0.000 0.960 157 R CB 0.064 30.321 30.300 -0.072 0.000 0.855 157 R HN 0.358 nan 8.270 nan 0.000 0.432 158 E N 0.695 120.829 120.200 -0.109 0.000 2.442 158 E HA -0.021 4.329 4.350 0.000 0.000 0.195 158 E C -0.202 176.309 176.600 -0.149 0.000 1.030 158 E CA 0.051 56.376 56.400 -0.125 0.000 0.869 158 E CB 0.388 30.014 29.700 -0.124 0.000 0.857 158 E HN 0.162 nan 8.360 nan 0.000 0.505 159 K N 1.287 121.608 120.400 -0.131 0.000 3.244 159 K HA -0.127 4.193 4.320 0.000 0.000 0.270 159 K C -0.380 176.107 176.600 -0.188 0.000 1.016 159 K CA 0.768 56.977 56.287 -0.130 0.000 0.754 159 K CB -1.161 31.268 32.500 -0.119 0.000 1.326 159 K HN 0.092 nan 8.250 nan 0.000 0.465 160 K N -0.365 119.919 120.400 -0.195 0.000 2.482 160 K HA 0.505 4.825 4.320 0.000 0.000 0.257 160 K C -2.563 173.967 176.600 -0.117 0.000 0.969 160 K CA -1.956 54.169 56.287 -0.270 0.000 0.842 160 K CB 2.303 34.562 32.500 -0.403 0.000 1.359 160 K HN -0.130 nan 8.250 nan 0.000 0.441 161 P HA 0.220 nan 4.420 nan 0.000 0.274 161 P C -0.338 176.989 177.300 0.045 0.000 1.237 161 P CA -0.430 62.679 63.100 0.014 0.000 0.793 161 P CB 0.889 32.612 31.700 0.039 0.000 0.977 162 V N -1.301 118.640 119.914 0.046 0.000 3.141 162 V HA 0.654 4.774 4.120 0.000 0.000 0.312 162 V C -1.439 174.734 176.094 0.132 0.000 1.157 162 V CA -1.116 61.223 62.300 0.066 0.000 1.041 162 V CB 2.031 33.858 31.823 0.007 0.000 1.071 162 V HN 0.583 nan 8.190 nan 0.000 0.441 163 Y N 1.026 121.325 120.300 -0.002 0.000 2.442 163 Y HA 0.842 5.392 4.550 0.000 0.000 0.344 163 Y C -1.431 174.473 175.900 0.007 0.000 0.976 163 Y CA -0.968 57.143 58.100 0.019 0.000 1.040 163 Y CB 1.926 40.397 38.460 0.018 0.000 1.228 163 Y HN 0.836 nan 8.280 nan 0.000 0.451 164 L N 6.000 126.863 121.223 -0.599 0.000 2.401 164 L HA 0.513 4.853 4.340 0.000 0.000 0.266 164 L C -1.298 175.079 176.870 -0.821 0.000 0.991 164 L CA -0.843 53.670 54.840 -0.545 0.000 0.818 164 L CB 2.440 44.342 42.059 -0.262 0.000 1.321 164 L HN 0.770 nan 8.230 nan 0.000 0.413 165 E N 3.461 123.321 120.200 -0.567 0.000 2.266 165 E HA 0.720 5.070 4.350 0.000 0.000 0.268 165 E C -1.396 175.086 176.600 -0.197 0.000 0.879 165 E CA -0.801 55.410 56.400 -0.315 0.000 0.762 165 E CB 2.812 32.451 29.700 -0.102 0.000 1.199 165 E HN 0.434 nan 8.360 nan 0.000 0.422 166 I N 1.888 122.389 120.570 -0.114 0.000 2.466 166 I HA 0.402 4.572 4.170 0.000 0.000 0.289 166 I C -0.149 175.957 176.117 -0.018 0.000 1.026 166 I CA -1.151 60.100 61.300 -0.082 0.000 1.078 166 I CB 1.991 39.954 38.000 -0.063 0.000 1.249 166 I HN 0.780 nan 8.210 nan 0.000 0.429 167 A N 4.297 127.126 122.820 0.014 0.000 2.546 167 A HA 0.015 4.336 4.320 0.000 0.000 0.243 167 A C 1.434 179.059 177.584 0.069 0.000 1.063 167 A CA -0.024 52.058 52.037 0.075 0.000 0.757 167 A CB -0.026 19.058 19.000 0.140 0.000 0.991 167 A HN 1.129 nan 8.150 nan 0.000 0.503 168 C N 1.996 121.355 119.300 0.099 0.000 2.419 168 C HA -0.083 4.377 4.460 0.000 0.000 0.283 168 C C 1.659 176.697 174.990 0.081 0.000 1.373 168 C CA 0.824 59.913 59.018 0.118 0.000 1.781 168 C CB -1.354 26.508 27.740 0.203 0.000 1.886 168 C HN 0.896 nan 8.230 nan 0.000 0.520 169 N N 2.274 121.018 118.700 0.074 0.000 2.336 169 N HA 0.032 4.772 4.740 0.000 0.000 0.189 169 N C 1.121 176.658 175.510 0.044 0.000 1.113 169 N CA 0.797 53.880 53.050 0.055 0.000 0.858 169 N CB -0.705 37.815 38.487 0.055 0.000 0.970 169 N HN 0.851 nan 8.380 nan 0.000 0.471 170 I N -4.566 116.029 120.570 0.042 0.000 4.018 170 I HA 0.470 4.640 4.170 0.000 0.000 0.337 170 I C 1.636 177.766 176.117 0.022 0.000 1.327 170 I CA -0.346 60.971 61.300 0.029 0.000 1.100 170 I CB 0.207 38.221 38.000 0.023 0.000 1.025 170 I HN -0.055 nan 8.210 nan 0.000 0.396 171 A N 1.201 124.038 122.820 0.028 0.000 2.024 171 A HA -0.094 4.226 4.320 0.000 0.000 0.220 171 A C 2.239 179.841 177.584 0.030 0.000 1.164 171 A CA 2.036 54.089 52.037 0.027 0.000 0.643 171 A CB -0.533 18.486 19.000 0.033 0.000 0.806 171 A HN 0.493 nan 8.150 nan 0.000 0.451 172 S N -0.854 114.863 115.700 0.028 0.000 2.540 172 S HA 0.335 4.805 4.470 0.000 0.000 0.218 172 S C 0.523 175.139 174.600 0.026 0.000 0.977 172 S CA -0.287 57.928 58.200 0.026 0.000 0.918 172 S CB -0.158 63.055 63.200 0.021 0.000 0.806 172 S HN 0.514 nan 8.310 nan 0.000 0.496 173 M N 2.649 122.265 119.600 0.025 0.000 2.250 173 M HA 0.294 4.774 4.480 0.000 0.000 0.344 173 M C -2.596 173.722 176.300 0.030 0.000 1.150 173 M CA -1.965 53.349 55.300 0.023 0.000 1.147 173 M CB 0.211 32.821 32.600 0.018 0.000 1.498 173 M HN -0.187 nan 8.290 nan 0.000 0.461 174 P HA 0.168 nan 4.420 nan 0.000 0.271 174 P C -1.092 176.231 177.300 0.039 0.000 1.218 174 P CA -0.496 62.632 63.100 0.046 0.000 0.780 174 P CB 0.473 32.195 31.700 0.037 0.000 0.901 175 C N -0.281 119.058 119.300 0.065 0.000 3.336 175 C HA 0.882 5.342 4.460 0.000 0.000 0.339 175 C C 0.220 175.256 174.990 0.077 0.000 1.468 175 C CA -1.136 57.898 59.018 0.025 0.000 1.287 175 C CB 0.948 28.654 27.740 -0.056 0.000 1.682 175 C HN 0.660 nan 8.230 nan 0.000 0.451 176 A N 0.568 123.406 122.820 0.029 0.000 2.475 176 A HA 0.565 4.885 4.320 0.000 0.000 0.239 176 A C 0.554 178.244 177.584 0.178 0.000 1.087 176 A CA 0.563 52.647 52.037 0.079 0.000 0.779 176 A CB -0.535 18.486 19.000 0.035 0.000 1.036 176 A HN 2.406 nan 8.150 nan 0.000 0.506 177 A N 1.003 123.897 122.820 0.125 0.000 2.295 177 A HA 0.711 5.031 4.320 0.000 0.000 0.318 177 A C -2.492 175.007 177.584 -0.141 0.000 1.134 177 A CA -1.659 50.319 52.037 -0.098 0.000 0.827 177 A CB -0.121 18.886 19.000 0.012 0.000 1.136 177 A HN 0.639 nan 8.150 nan 0.000 0.493 178 P HA 0.326 nan 4.420 nan 0.000 0.276 178 P C 0.543 177.690 177.300 -0.256 0.000 1.230 178 P CA 0.163 62.949 63.100 -0.524 0.000 0.776 178 P CB 0.898 32.042 31.700 -0.927 0.000 0.888 179 G N 3.538 112.262 108.800 -0.127 0.000 2.489 179 G HA2 0.339 4.299 3.960 0.000 0.000 0.271 179 G HA3 0.339 4.299 3.960 0.000 0.000 0.271 179 G C -2.336 172.520 174.900 -0.075 0.000 1.427 179 G CA -1.075 43.982 45.100 -0.071 0.000 1.057 179 G HN 0.339 nan 8.290 nan 0.000 0.532 180 P HA 0.246 nan 4.420 nan 0.000 0.268 180 P C 0.635 177.935 177.300 -0.001 0.000 1.204 180 P CA 0.378 63.469 63.100 -0.016 0.000 0.768 180 P CB 1.127 32.828 31.700 0.001 0.000 0.842 181 A N 3.127 125.958 122.820 0.018 0.000 1.986 181 A HA -0.223 4.097 4.320 0.000 0.000 0.220 181 A C 2.118 179.807 177.584 0.176 0.000 1.171 181 A CA 2.284 54.370 52.037 0.082 0.000 0.640 181 A CB -1.624 17.443 19.000 0.112 0.000 0.811 181 A HN 0.622 nan 8.150 nan 0.000 0.451 182 S N 0.088 115.865 115.700 0.127 0.000 2.419 182 S HA 0.002 4.472 4.470 0.000 0.000 0.235 182 S C 1.951 176.643 174.600 0.154 0.000 1.019 182 S CA 1.220 59.514 58.200 0.156 0.000 0.982 182 S CB -0.659 62.580 63.200 0.065 0.000 0.789 182 S HN 0.957 nan 8.310 nan 0.000 0.490 183 A N 1.852 124.721 122.820 0.082 0.000 2.019 183 A HA 0.168 4.489 4.320 0.000 0.000 0.219 183 A C 2.199 179.793 177.584 0.015 0.000 1.164 183 A CA 1.186 53.248 52.037 0.043 0.000 0.644 183 A CB -0.726 18.283 19.000 0.016 0.000 0.805 183 A HN 0.579 nan 8.150 nan 0.000 0.449 184 L N -2.475 118.738 121.223 -0.018 0.000 2.313 184 L HA -0.010 4.330 4.340 0.000 0.000 0.214 184 L C 1.694 178.362 176.870 -0.338 0.000 1.119 184 L CA 0.733 55.447 54.840 -0.210 0.000 0.809 184 L CB -0.300 41.546 42.059 -0.355 0.000 0.933 184 L HN 0.391 nan 8.230 nan 0.000 0.449 185 F N -1.098 118.842 119.950 -0.018 0.000 2.749 185 F HA 0.116 4.643 4.527 0.000 0.000 0.300 185 F C 1.065 176.860 175.800 -0.008 0.000 1.103 185 F CA -0.700 57.290 58.000 -0.016 0.000 1.342 185 F CB -0.294 38.696 39.000 -0.017 0.000 1.098 185 F HN -0.020 nan 8.300 nan 0.000 0.586 186 N N 1.876 120.654 118.700 0.130 0.000 2.414 186 N HA -0.016 4.724 4.740 0.000 0.000 0.268 186 N C -0.894 174.653 175.510 0.062 0.000 1.286 186 N CA 0.594 53.695 53.050 0.084 0.000 0.896 186 N CB 0.073 38.593 38.487 0.055 0.000 1.093 186 N HN 0.066 nan 8.380 nan 0.000 0.480 187 D N 0.607 121.051 120.400 0.074 0.000 2.552 187 D HA 0.174 4.814 4.640 0.000 0.000 0.239 187 D C -0.946 175.406 176.300 0.086 0.000 1.139 187 D CA -0.636 53.411 54.000 0.078 0.000 0.914 187 D CB 1.075 41.934 40.800 0.098 0.000 1.461 187 D HN 0.599 nan 8.370 nan 0.000 0.462 188 E N 0.638 120.899 120.200 0.102 0.000 2.404 188 E HA 0.491 4.841 4.350 0.000 0.000 0.261 188 E C -0.716 175.911 176.600 0.044 0.000 1.074 188 E CA -0.785 55.658 56.400 0.073 0.000 0.917 188 E CB 1.014 30.759 29.700 0.074 0.000 0.965 188 E HN 0.335 nan 8.360 nan 0.000 0.433 189 A N 2.579 125.356 122.820 -0.072 0.000 2.252 189 A HA 0.365 4.685 4.320 0.000 0.000 0.305 189 A C -0.073 177.273 177.584 -0.396 0.000 1.097 189 A CA -0.709 51.198 52.037 -0.217 0.000 0.849 189 A CB 0.912 19.842 19.000 -0.117 0.000 1.142 189 A HN 0.654 nan 8.150 nan 0.000 0.499 190 S N 0.360 115.747 115.700 -0.521 0.000 2.558 190 S HA 0.110 4.580 4.470 0.000 0.000 0.288 190 S C 0.021 174.522 174.600 -0.164 0.000 1.318 190 S CA 0.086 58.059 58.200 -0.378 0.000 1.056 190 S CB 0.222 63.278 63.200 -0.241 0.000 0.853 190 S HN 0.729 nan 8.310 nan 0.000 0.505 191 D N 1.144 121.491 120.400 -0.087 0.000 2.401 191 D HA 0.076 4.716 4.640 0.000 0.000 0.254 191 D C 1.019 177.299 176.300 -0.033 0.000 1.192 191 D CA 0.010 53.988 54.000 -0.036 0.000 0.885 191 D CB 0.670 41.472 40.800 0.004 0.000 1.147 191 D HN 0.502 nan 8.370 nan 0.000 0.478 192 E N 3.611 123.792 120.200 -0.032 0.000 2.038 192 E HA -0.214 4.137 4.350 0.000 0.000 0.195 192 E C 1.861 178.448 176.600 -0.022 0.000 1.000 192 E CA 1.868 58.250 56.400 -0.030 0.000 0.803 192 E CB -0.364 29.322 29.700 -0.025 0.000 0.750 192 E HN 0.601 nan 8.360 nan 0.000 0.448 193 A N -0.190 122.626 122.820 -0.005 0.000 1.917 193 A HA -0.227 4.093 4.320 0.000 0.000 0.219 193 A C 2.433 180.021 177.584 0.006 0.000 1.182 193 A CA 2.220 54.261 52.037 0.006 0.000 0.633 193 A CB -0.809 18.206 19.000 0.025 0.000 0.819 193 A HN 0.301 nan 8.150 nan 0.000 0.448 194 S N -0.618 115.096 115.700 0.024 0.000 2.355 194 S HA -0.111 4.359 4.470 0.000 0.000 0.222 194 S C 1.860 176.390 174.600 -0.116 0.000 1.031 194 S CA 1.254 59.475 58.200 0.035 0.000 0.993 194 S CB -0.482 62.787 63.200 0.115 0.000 0.859 194 S HN 0.504 nan 8.310 nan 0.000 0.453 195 L N 3.136 124.317 121.223 -0.070 0.000 1.990 195 L HA -0.150 4.190 4.340 0.000 0.000 0.213 195 L C 1.703 178.511 176.870 -0.104 0.000 1.072 195 L CA 1.859 56.657 54.840 -0.069 0.000 0.755 195 L CB -1.072 40.963 42.059 -0.040 0.000 0.889 195 L HN 0.171 nan 8.230 nan 0.000 0.432 196 N N -0.070 118.575 118.700 -0.091 0.000 2.188 196 N HA -0.106 4.634 4.740 0.000 0.000 0.184 196 N C 1.784 177.214 175.510 -0.132 0.000 1.018 196 N CA 1.539 54.537 53.050 -0.086 0.000 0.858 196 N CB -0.409 38.048 38.487 -0.050 0.000 0.989 196 N HN 0.553 nan 8.380 nan 0.000 0.426 197 A N 0.911 123.618 122.820 -0.189 0.000 1.930 197 A HA 0.104 4.424 4.320 0.000 0.000 0.217 197 A C 2.348 179.585 177.584 -0.578 0.000 1.175 197 A CA 1.659 53.547 52.037 -0.248 0.000 0.627 197 A CB -0.618 18.330 19.000 -0.087 0.000 0.815 197 A HN 0.302 nan 8.150 nan 0.000 0.443 198 A N -0.567 121.708 122.820 -0.910 0.000 1.930 198 A HA 0.048 4.368 4.320 0.000 0.000 0.217 198 A C 2.213 179.682 177.584 -0.191 0.000 1.175 198 A CA 1.674 53.169 52.037 -0.903 0.000 0.627 198 A CB -0.794 17.796 19.000 -0.684 0.000 0.815 198 A HN 0.336 nan 8.150 nan 0.000 0.443 199 V N 0.308 120.161 119.914 -0.101 0.000 2.307 199 V HA -0.196 3.924 4.120 0.000 0.000 0.245 199 V C 2.564 178.634 176.094 -0.041 0.000 1.045 199 V CA 2.061 64.323 62.300 -0.062 0.000 1.024 199 V CB -0.707 31.049 31.823 -0.110 0.000 0.651 199 V HN 0.506 nan 8.190 nan 0.000 0.449 200 E N -0.082 120.087 120.200 -0.052 0.000 2.085 200 E HA -0.212 4.138 4.350 0.000 0.000 0.194 200 E C 2.252 178.873 176.600 0.035 0.000 0.994 200 E CA 1.093 57.488 56.400 -0.007 0.000 0.801 200 E CB -0.296 29.399 29.700 -0.007 0.000 0.743 200 E HN 0.587 nan 8.360 nan 0.000 0.453 201 E N 0.124 120.343 120.200 0.032 0.000 2.150 201 E HA -0.084 4.266 4.350 0.000 0.000 0.193 201 E C 2.085 178.778 176.600 0.155 0.000 0.985 201 E CA 0.968 57.438 56.400 0.117 0.000 0.814 201 E CB -0.288 29.524 29.700 0.187 0.000 0.752 201 E HN 0.253 nan 8.360 nan 0.000 0.466 202 T N 1.873 116.502 114.554 0.125 0.000 2.777 202 T HA -0.065 4.285 4.350 0.000 0.000 0.266 202 T C 2.156 176.969 174.700 0.188 0.000 1.040 202 T CA 0.695 62.898 62.100 0.172 0.000 1.141 202 T CB -0.162 68.799 68.868 0.155 0.000 0.868 202 T HN 0.088 nan 8.240 nan 0.000 0.444 203 L N 0.352 121.645 121.223 0.117 0.000 2.046 203 L HA -0.089 4.251 4.340 0.000 0.000 0.208 203 L C 2.654 179.589 176.870 0.107 0.000 1.077 203 L CA 1.398 56.297 54.840 0.098 0.000 0.747 203 L CB -0.468 41.624 42.059 0.055 0.000 0.896 203 L HN 0.181 nan 8.230 nan 0.000 0.432 204 K N -0.484 119.986 120.400 0.116 0.000 2.063 204 K HA -0.219 4.101 4.320 0.000 0.000 0.208 204 K C 2.010 178.691 176.600 0.135 0.000 1.048 204 K CA 1.614 57.967 56.287 0.110 0.000 0.928 204 K CB -0.274 32.295 32.500 0.115 0.000 0.713 204 K HN 0.073 nan 8.250 nan 0.000 0.442 205 F N 1.542 121.524 119.950 0.054 0.000 2.186 205 F HA -0.090 4.437 4.527 0.000 0.000 0.299 205 F C 1.652 177.480 175.800 0.047 0.000 1.090 205 F CA 1.183 59.215 58.000 0.054 0.000 1.307 205 F CB 0.058 39.100 39.000 0.069 0.000 1.019 205 F HN -0.027 nan 8.300 nan 0.000 0.489 206 I N -2.311 118.325 120.570 0.111 0.000 3.883 206 I HA 0.360 4.530 4.170 0.000 0.000 0.326 206 I C 1.927 178.036 176.117 -0.014 0.000 1.283 206 I CA 0.605 61.919 61.300 0.023 0.000 1.161 206 I CB -0.818 37.264 38.000 0.137 0.000 1.012 206 I HN 0.030 nan 8.210 nan 0.000 0.421 207 A N 2.659 125.472 122.820 -0.011 0.000 1.884 207 A HA -0.191 4.130 4.320 0.000 0.000 0.219 207 A C 1.552 179.116 177.584 -0.033 0.000 1.197 207 A CA 1.897 53.928 52.037 -0.011 0.000 0.637 207 A CB -0.665 18.333 19.000 -0.003 0.000 0.827 207 A HN 0.676 nan 8.150 nan 0.000 0.450 208 N N -0.122 118.537 118.700 -0.069 0.000 2.610 208 N HA 0.223 4.963 4.740 0.000 0.000 0.309 208 N C -1.000 174.450 175.510 -0.099 0.000 1.536 208 N CA -0.023 52.986 53.050 -0.069 0.000 0.954 208 N CB 0.690 39.142 38.487 -0.058 0.000 1.310 208 N HN 0.378 nan 8.380 nan 0.000 0.502 209 R N 0.419 120.859 120.500 -0.101 0.000 2.521 209 R HA 0.116 4.456 4.340 0.000 0.000 0.295 209 R C -0.141 176.132 176.300 -0.046 0.000 1.183 209 R CA -0.407 55.632 56.100 -0.100 0.000 0.957 209 R CB 1.457 31.655 30.300 -0.170 0.000 1.171 209 R HN 0.017 nan 8.270 nan 0.000 0.494 210 D N 2.016 122.398 120.400 -0.030 0.000 2.213 210 D HA -0.036 4.604 4.640 0.000 0.000 0.205 210 D C -0.236 176.064 176.300 0.001 0.000 0.961 210 D CA 0.906 54.901 54.000 -0.008 0.000 0.853 210 D CB 0.593 41.393 40.800 0.000 0.000 0.967 210 D HN 0.200 nan 8.370 nan 0.000 0.496 211 K N 0.816 121.210 120.400 -0.010 0.000 2.150 211 K HA 0.252 4.572 4.320 0.000 0.000 0.261 211 K C -0.907 175.694 176.600 0.001 0.000 1.127 211 K CA -0.298 55.984 56.287 -0.008 0.000 0.989 211 K CB 1.656 34.122 32.500 -0.057 0.000 1.475 211 K HN -0.056 nan 8.250 nan 0.000 0.391 212 V N 2.338 122.264 119.914 0.020 0.000 2.407 212 V HA 0.411 4.531 4.120 0.000 0.000 0.278 212 V C 0.152 176.266 176.094 0.033 0.000 1.037 212 V CA -0.789 61.537 62.300 0.044 0.000 0.900 212 V CB 1.230 33.090 31.823 0.061 0.000 0.983 212 V HN 0.735 nan 8.190 nan 0.000 0.459 213 A N 4.807 127.654 122.820 0.044 0.000 2.340 213 A HA 0.861 5.182 4.320 0.000 0.000 0.331 213 A C -0.749 176.862 177.584 0.046 0.000 1.140 213 A CA -0.579 51.472 52.037 0.023 0.000 0.801 213 A CB 1.653 20.661 19.000 0.013 0.000 1.234 213 A HN 0.620 nan 8.150 nan 0.000 0.469 214 V N 2.555 122.474 119.914 0.007 0.000 2.417 214 V HA 0.390 4.510 4.120 0.000 0.000 0.291 214 V C -0.764 175.311 176.094 -0.030 0.000 1.024 214 V CA -0.393 61.924 62.300 0.028 0.000 0.861 214 V CB 1.215 33.052 31.823 0.023 0.000 0.985 214 V HN 0.745 nan 8.190 nan 0.000 0.436 215 L N 6.906 128.136 121.223 0.011 0.000 2.295 215 L HA 0.558 4.898 4.340 0.000 0.000 0.281 215 L C -0.266 176.590 176.870 -0.022 0.000 1.018 215 L CA 0.073 54.910 54.840 -0.005 0.000 0.841 215 L CB 1.527 43.622 42.059 0.061 0.000 1.218 215 L HN 0.444 nan 8.230 nan 0.000 0.424 216 V N 5.304 125.183 119.914 -0.059 0.000 2.488 216 V HA 0.584 4.704 4.120 0.000 0.000 0.277 216 V C 0.989 177.054 176.094 -0.048 0.000 1.046 216 V CA 0.081 62.364 62.300 -0.028 0.000 0.986 216 V CB 0.702 32.521 31.823 -0.008 0.000 0.989 216 V HN 0.892 nan 8.190 nan 0.000 0.475 217 G N 2.606 111.385 108.800 -0.034 0.000 2.491 217 G HA2 0.439 4.399 3.960 0.000 0.000 0.327 217 G HA3 0.439 4.399 3.960 0.000 0.000 0.327 217 G C 0.773 175.673 174.900 -0.001 0.000 1.189 217 G CA 0.134 45.172 45.100 -0.103 0.000 0.956 217 G HN 0.808 nan 8.290 nan 0.000 0.491 218 S N -1.111 114.540 115.700 -0.081 0.000 2.607 218 S HA 0.050 4.520 4.470 0.000 0.000 0.224 218 S C 1.206 175.912 174.600 0.177 0.000 0.969 218 S CA 0.343 58.557 58.200 0.024 0.000 0.927 218 S CB 0.033 63.139 63.200 -0.156 0.000 0.772 218 S HN 0.515 nan 8.310 nan 0.000 0.533 219 K N 0.132 120.570 120.400 0.063 0.000 2.399 219 K HA 0.353 4.673 4.320 0.000 0.000 0.204 219 K C 1.112 177.703 176.600 -0.015 0.000 1.023 219 K CA -0.199 56.096 56.287 0.013 0.000 1.127 219 K CB 0.107 32.578 32.500 -0.049 0.000 0.856 219 K HN 0.170 nan 8.250 nan 0.000 0.514 220 L N 1.572 122.818 121.223 0.038 0.000 2.046 220 L HA -0.134 4.206 4.340 0.000 0.000 0.208 220 L C 2.334 179.087 176.870 -0.195 0.000 1.077 220 L CA 1.775 56.595 54.840 -0.034 0.000 0.747 220 L CB -0.228 41.873 42.059 0.070 0.000 0.896 220 L HN 0.108 nan 8.230 nan 0.000 0.432 221 R N -0.732 119.494 120.500 -0.457 0.000 2.081 221 R HA -0.149 4.191 4.340 0.000 0.000 0.235 221 R C 2.149 178.307 176.300 -0.238 0.000 1.131 221 R CA 1.356 57.167 56.100 -0.483 0.000 0.960 221 R CB -0.388 29.443 30.300 -0.782 0.000 0.856 221 R HN 0.462 nan 8.270 nan 0.000 0.436 222 A N 0.480 123.199 122.820 -0.168 0.000 1.972 222 A HA -0.064 4.256 4.320 0.000 0.000 0.219 222 A C 2.176 179.696 177.584 -0.108 0.000 1.169 222 A CA 1.581 53.548 52.037 -0.115 0.000 0.635 222 A CB -0.548 18.394 19.000 -0.097 0.000 0.810 222 A HN 0.526 nan 8.150 nan 0.000 0.446 223 A N -1.565 121.192 122.820 -0.105 0.000 2.208 223 A HA 0.404 4.724 4.320 0.000 0.000 0.209 223 A C 1.768 179.310 177.584 -0.070 0.000 1.161 223 A CA 1.129 53.113 52.037 -0.089 0.000 0.782 223 A CB -1.019 17.939 19.000 -0.071 0.000 0.816 223 A HN 1.871 nan 8.150 nan 0.000 0.477 224 G N -1.804 106.943 108.800 -0.088 0.000 2.249 224 G HA2 -0.011 3.949 3.960 0.000 0.000 0.273 224 G HA3 -0.011 3.949 3.960 0.000 0.000 0.273 224 G C 0.624 175.493 174.900 -0.053 0.000 1.036 224 G CA 0.449 45.505 45.100 -0.074 0.000 0.824 224 G HN 1.572 nan 8.290 nan 0.000 0.504 225 A N -1.091 121.696 122.820 -0.055 0.000 2.538 225 A HA 0.607 4.927 4.320 0.000 0.000 0.269 225 A C 1.433 179.017 177.584 0.001 0.000 1.231 225 A CA 1.042 53.071 52.037 -0.013 0.000 0.948 225 A CB 0.176 19.179 19.000 0.005 0.000 1.110 225 A HN 0.483 nan 8.150 nan 0.000 0.529 226 E N 0.265 120.441 120.200 -0.040 0.000 2.085 226 E HA -0.237 4.113 4.350 0.000 0.000 0.194 226 E C 1.788 178.394 176.600 0.009 0.000 0.994 226 E CA 1.520 57.910 56.400 -0.016 0.000 0.801 226 E CB 0.014 29.662 29.700 -0.086 0.000 0.743 226 E HN 0.794 nan 8.360 nan 0.000 0.453 227 E N 0.362 120.554 120.200 -0.014 0.000 2.072 227 E HA -0.151 4.199 4.350 0.000 0.000 0.190 227 E C 2.022 178.638 176.600 0.026 0.000 0.982 227 E CA 0.846 57.238 56.400 -0.012 0.000 0.803 227 E CB -0.045 29.640 29.700 -0.024 0.000 0.755 227 E HN 0.212 nan 8.360 nan 0.000 0.453 228 A N 1.024 123.867 122.820 0.039 0.000 2.019 228 A HA -0.045 4.275 4.320 0.000 0.000 0.219 228 A C 2.294 179.956 177.584 0.130 0.000 1.164 228 A CA 1.504 53.579 52.037 0.065 0.000 0.644 228 A CB -0.514 18.513 19.000 0.045 0.000 0.805 228 A HN 0.396 nan 8.150 nan 0.000 0.449 229 A N -0.532 122.384 122.820 0.159 0.000 1.930 229 A HA 0.059 4.379 4.320 0.000 0.000 0.217 229 A C 2.174 179.981 177.584 0.372 0.000 1.175 229 A CA 1.598 53.804 52.037 0.281 0.000 0.627 229 A CB -0.716 18.463 19.000 0.299 0.000 0.815 229 A HN 0.345 nan 8.150 nan 0.000 0.443 230 V N 0.189 120.244 119.914 0.234 0.000 2.307 230 V HA -0.262 3.858 4.120 0.000 0.000 0.245 230 V C 2.434 178.607 176.094 0.131 0.000 1.045 230 V CA 2.259 64.645 62.300 0.143 0.000 1.024 230 V CB -0.673 31.104 31.823 -0.076 0.000 0.651 230 V HN 0.518 nan 8.190 nan 0.000 0.449 231 K N -0.652 119.811 120.400 0.104 0.000 2.032 231 K HA -0.230 4.090 4.320 0.000 0.000 0.209 231 K C 2.115 178.779 176.600 0.107 0.000 1.048 231 K CA 2.103 58.440 56.287 0.083 0.000 0.927 231 K CB -0.384 32.157 32.500 0.069 0.000 0.712 231 K HN 0.472 nan 8.250 nan 0.000 0.441 232 F N 1.391 121.352 119.950 0.018 0.000 2.186 232 F HA -0.133 4.394 4.527 0.000 0.000 0.299 232 F C 2.066 177.857 175.800 -0.015 0.000 1.090 232 F CA 1.247 59.240 58.000 -0.013 0.000 1.307 232 F CB -0.366 38.621 39.000 -0.022 0.000 1.019 232 F HN -0.043 nan 8.300 nan 0.000 0.489 233 A N 0.041 122.802 122.820 -0.098 0.000 1.930 233 A HA -0.154 4.167 4.320 0.000 0.000 0.217 233 A C 1.966 179.300 177.584 -0.417 0.000 1.175 233 A CA 1.861 53.750 52.037 -0.245 0.000 0.627 233 A CB -0.951 18.178 19.000 0.215 0.000 0.815 233 A HN 0.428 nan 8.150 nan 0.000 0.443 234 D N 0.110 120.413 120.400 -0.162 0.000 2.117 234 D HA -0.020 4.620 4.640 0.000 0.000 0.198 234 D C 2.225 178.423 176.300 -0.170 0.000 0.982 234 D CA 1.467 55.411 54.000 -0.093 0.000 0.828 234 D CB -0.395 40.447 40.800 0.070 0.000 0.967 234 D HN 0.414 nan 8.370 nan 0.000 0.464 235 A N 0.648 123.357 122.820 -0.185 0.000 1.898 235 A HA -0.110 4.210 4.320 0.000 0.000 0.216 235 A C 2.173 179.607 177.584 -0.248 0.000 1.181 235 A CA 0.890 52.829 52.037 -0.163 0.000 0.620 235 A CB -0.702 18.235 19.000 -0.105 0.000 0.819 235 A HN 0.231 nan 8.150 nan 0.000 0.442 236 L N -0.439 120.509 121.223 -0.458 0.000 2.056 236 L HA 0.112 4.452 4.340 0.000 0.000 0.207 236 L C 1.710 178.390 176.870 -0.317 0.000 1.078 236 L CA 2.050 56.620 54.840 -0.449 0.000 0.749 236 L CB -0.713 40.894 42.059 -0.753 0.000 0.901 236 L HN 0.774 nan 8.230 nan 0.000 0.433 237 G N -1.202 107.329 108.800 -0.448 0.000 2.225 237 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 237 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 237 G C 0.589 175.390 174.900 -0.165 0.000 1.024 237 G CA 0.319 45.216 45.100 -0.339 0.000 0.784 237 G HN 0.867 nan 8.290 nan 0.000 0.507 238 G N -0.964 107.691 108.800 -0.242 0.000 2.557 238 G HA2 0.818 4.778 3.960 0.000 0.000 0.302 238 G HA3 0.818 4.778 3.960 0.000 0.000 0.302 238 G C 0.380 175.265 174.900 -0.026 0.000 1.311 238 G CA 0.124 45.170 45.100 -0.089 0.000 1.030 238 G HN 1.514 nan 8.290 nan 0.000 0.509 239 A N -0.888 121.929 122.820 -0.004 0.000 2.409 239 A HA 0.545 4.865 4.320 0.000 0.000 0.262 239 A C -0.292 177.235 177.584 -0.095 0.000 1.113 239 A CA -0.219 51.796 52.037 -0.037 0.000 0.790 239 A CB 0.553 19.522 19.000 -0.051 0.000 1.046 239 A HN 0.779 nan 8.150 nan 0.000 0.496 240 V N 2.107 121.943 119.914 -0.130 0.000 2.409 240 V HA 0.673 4.793 4.120 0.000 0.000 0.291 240 V C 0.412 176.361 176.094 -0.241 0.000 1.020 240 V CA -0.126 62.034 62.300 -0.232 0.000 0.848 240 V CB 1.076 32.615 31.823 -0.473 0.000 0.990 240 V HN 1.189 nan 8.190 nan 0.000 0.430 241 A N 3.332 126.023 122.820 -0.215 0.000 2.374 241 A HA 0.922 5.242 4.320 0.000 0.000 0.317 241 A C 0.071 177.604 177.584 -0.085 0.000 1.094 241 A CA -0.548 51.367 52.037 -0.204 0.000 0.765 241 A CB 1.710 20.590 19.000 -0.200 0.000 1.268 241 A HN 0.873 nan 8.150 nan 0.000 0.438 242 T N 0.147 114.703 114.554 0.002 0.000 2.867 242 T HA 0.632 4.982 4.350 0.000 0.000 0.282 242 T C 0.304 174.923 174.700 -0.135 0.000 1.000 242 T CA -0.568 61.513 62.100 -0.032 0.000 1.042 242 T CB 0.561 69.446 68.868 0.029 0.000 0.973 242 T HN 0.547 nan 8.240 nan 0.000 0.465 243 M N 2.067 121.555 119.600 -0.187 0.000 2.232 243 M HA 0.332 4.812 4.480 0.000 0.000 0.321 243 M C 1.935 177.947 176.300 -0.480 0.000 1.101 243 M CA -0.549 54.571 55.300 -0.300 0.000 1.181 243 M CB 0.389 32.809 32.600 -0.300 0.000 1.432 243 M HN 0.951 nan 8.290 nan 0.000 0.457 244 A N 1.774 124.108 122.820 -0.810 0.000 1.892 244 A HA -0.160 4.160 4.320 0.000 0.000 0.218 244 A C 2.051 179.096 177.584 -0.899 0.000 1.188 244 A CA 2.384 53.757 52.037 -1.106 0.000 0.631 244 A CB -1.060 16.516 19.000 -2.374 0.000 0.822 244 A HN 0.952 nan 8.150 nan 0.000 0.447 245 A N -1.268 121.037 122.820 -0.859 0.000 2.235 245 A HA 0.461 4.781 4.320 0.000 0.000 0.208 245 A C 1.825 179.055 177.584 -0.589 0.000 1.172 245 A CA 1.235 52.855 52.037 -0.695 0.000 0.786 245 A CB -0.511 18.125 19.000 -0.607 0.000 0.804 245 A HN 1.086 nan 8.150 nan 0.000 0.479 246 A N -0.665 121.799 122.820 -0.594 0.000 2.387 246 A HA 0.351 4.671 4.320 0.000 0.000 0.234 246 A C 0.851 178.027 177.584 -0.679 0.000 1.253 246 A CA -0.152 51.413 52.037 -0.786 0.000 0.894 246 A CB -0.301 18.497 19.000 -0.337 0.000 0.963 246 A HN 0.284 nan 8.150 nan 0.000 0.508 247 K N 1.438 121.575 120.400 -0.438 0.000 2.473 247 K HA 0.130 4.450 4.320 0.000 0.000 0.277 247 K C 1.001 177.449 176.600 -0.255 0.000 1.052 247 K CA 1.249 57.390 56.287 -0.243 0.000 1.114 247 K CB -0.175 32.267 32.500 -0.097 0.000 0.869 247 K HN 1.071 nan 8.250 nan 0.000 0.481 248 S N 2.626 118.262 115.700 -0.107 0.000 2.659 248 S HA -0.142 4.328 4.470 0.000 0.000 0.264 248 S C 0.630 175.370 174.600 0.233 0.000 1.310 248 S CA 0.695 58.900 58.200 0.009 0.000 1.262 248 S CB -2.187 61.015 63.200 0.003 0.000 1.548 248 S HN 0.503 nan 8.310 nan 0.000 0.657 249 F N 1.190 121.121 119.950 -0.032 0.000 2.811 249 F HA 0.622 5.149 4.527 0.000 0.000 0.301 249 F C 0.692 176.539 175.800 0.078 0.000 1.151 249 F CA -0.622 57.380 58.000 0.004 0.000 1.412 249 F CB -0.343 38.659 39.000 0.003 0.000 1.113 249 F HN 0.506 nan 8.300 nan 0.000 0.579 250 F N 0.478 120.444 119.950 0.026 0.000 2.596 250 F HA 0.513 5.040 4.527 0.000 0.000 0.311 250 F C -2.762 172.907 175.800 -0.219 0.000 1.116 250 F CA -2.905 55.050 58.000 -0.076 0.000 0.957 250 F CB 1.542 40.500 39.000 -0.070 0.000 1.250 250 F HN -0.316 nan 8.300 nan 0.000 0.444 251 P HA 0.146 nan 4.420 nan 0.000 0.266 251 P C -0.309 176.750 177.300 -0.402 0.000 1.215 251 P CA 0.318 63.135 63.100 -0.471 0.000 0.763 251 P CB 0.554 31.950 31.700 -0.507 0.000 0.806 252 E N 1.718 121.723 120.200 -0.326 0.000 2.481 252 E HA -0.083 4.268 4.350 0.000 0.000 0.195 252 E C 0.702 177.321 176.600 0.032 0.000 1.047 252 E CA 0.528 56.751 56.400 -0.295 0.000 0.867 252 E CB 0.148 29.741 29.700 -0.178 0.000 0.858 252 E HN 0.621 nan 8.360 nan 0.000 0.513 253 E N 0.828 121.016 120.200 -0.021 0.000 2.474 253 E HA 0.009 4.359 4.350 0.000 0.000 0.194 253 E C 0.508 177.120 176.600 0.019 0.000 1.041 253 E CA -0.279 56.134 56.400 0.022 0.000 0.874 253 E CB 0.240 29.935 29.700 -0.008 0.000 0.914 253 E HN 0.077 nan 8.360 nan 0.000 0.498 254 N N 1.869 120.571 118.700 0.003 0.000 2.454 254 N HA -0.031 4.709 4.740 0.000 0.000 0.260 254 N C -1.915 173.634 175.510 0.064 0.000 1.218 254 N CA -1.047 52.017 53.050 0.022 0.000 0.904 254 N CB 1.077 39.579 38.487 0.025 0.000 1.065 254 N HN -0.166 nan 8.380 nan 0.000 0.462 255 P HA -0.081 nan 4.420 nan 0.000 0.223 255 P C 0.370 177.545 177.300 -0.209 0.000 1.144 255 P CA 1.210 64.194 63.100 -0.193 0.000 0.783 255 P CB 0.089 31.571 31.700 -0.363 0.000 0.771 256 H N -3.771 115.406 119.070 0.178 0.000 2.563 256 H HA 0.073 4.630 4.556 0.000 0.000 0.264 256 H C 0.340 175.747 175.328 0.130 0.000 0.957 256 H CA -0.121 56.010 56.048 0.139 0.000 1.173 256 H CB -0.420 29.422 29.762 0.133 0.000 1.420 256 H HN 0.169 nan 8.280 nan 0.000 0.551 257 Y N 2.825 123.228 120.300 0.172 0.000 2.496 257 Y HA 0.064 4.614 4.550 0.000 0.000 0.334 257 Y C 1.441 177.301 175.900 -0.067 0.000 1.080 257 Y CA -0.648 57.504 58.100 0.087 0.000 1.355 257 Y CB 0.253 38.846 38.460 0.221 0.000 1.193 257 Y HN 0.113 nan 8.280 nan 0.000 0.523 258 I N 2.715 122.845 120.570 -0.733 0.000 4.018 258 I HA 0.614 4.784 4.170 0.000 0.000 0.337 258 I C 0.813 176.443 176.117 -0.811 0.000 1.327 258 I CA 0.482 61.249 61.300 -0.888 0.000 1.100 258 I CB -0.024 37.144 38.000 -1.386 0.000 1.025 258 I HN 0.771 nan 8.210 nan 0.000 0.396 259 G N 1.230 109.161 108.800 -1.448 0.000 2.396 259 G HA2 -0.132 3.828 3.960 0.000 0.000 0.254 259 G HA3 -0.132 3.828 3.960 0.000 0.000 0.254 259 G C -0.515 173.861 174.900 -0.875 0.000 1.248 259 G CA -0.341 44.027 45.100 -1.220 0.000 1.033 259 G HN 0.157 nan 8.290 nan 0.000 0.502 260 T N 0.787 114.754 114.554 -0.979 0.000 2.794 260 T HA 0.514 4.864 4.350 0.000 0.000 0.296 260 T C 0.509 175.145 174.700 -0.107 0.000 0.949 260 T CA 0.914 62.768 62.100 -0.410 0.000 1.101 260 T CB 1.317 70.025 68.868 -0.266 0.000 0.905 260 T HN 1.122 nan 8.240 nan 0.000 0.516 261 S N 3.409 119.079 115.700 -0.051 0.000 2.423 261 S HA 0.433 4.903 4.470 0.000 0.000 0.317 261 S C -1.185 173.523 174.600 0.180 0.000 1.065 261 S CA -0.677 57.562 58.200 0.064 0.000 1.111 261 S CB 0.027 63.243 63.200 0.026 0.000 0.968 261 S HN 0.758 nan 8.310 nan 0.000 0.474 262 W N 5.575 126.898 121.300 0.039 0.000 1.067 262 W HA 0.404 5.064 4.660 0.000 0.000 0.313 262 W C 0.577 177.163 176.519 0.111 0.000 0.868 262 W CA -0.417 56.962 57.345 0.057 0.000 1.561 262 W CB -0.017 29.457 29.460 0.023 0.000 1.608 262 W HN 1.065 nan 8.180 nan 0.000 0.485 263 G N 2.472 111.459 108.800 0.312 0.000 2.651 263 G HA2 -0.428 3.532 3.960 0.000 0.000 0.315 263 G HA3 -0.428 3.532 3.960 0.000 0.000 0.315 263 G C 1.054 176.037 174.900 0.138 0.000 1.258 263 G CA 1.183 46.400 45.100 0.194 0.000 1.002 263 G HN 0.594 nan 8.290 nan 0.000 0.551 264 E N 0.396 120.646 120.200 0.083 0.000 2.511 264 E HA 0.186 4.536 4.350 0.000 0.000 0.196 264 E C 1.682 178.306 176.600 0.040 0.000 1.066 264 E CA 1.217 57.651 56.400 0.057 0.000 0.871 264 E CB -0.060 29.657 29.700 0.029 0.000 0.863 264 E HN 1.229 nan 8.360 nan 0.000 0.520 265 V N -1.717 118.215 119.914 0.031 0.000 3.006 265 V HA 0.300 4.420 4.120 0.000 0.000 0.357 265 V C 0.246 176.452 176.094 0.186 0.000 1.377 265 V CA -0.813 61.506 62.300 0.030 0.000 1.198 265 V CB 0.128 31.866 31.823 -0.142 0.000 1.216 265 V HN 0.030 nan 8.190 nan 0.000 0.520 266 S N 0.501 116.334 115.700 0.222 0.000 2.589 266 S HA 0.490 4.960 4.470 0.000 0.000 0.265 266 S C -0.133 174.676 174.600 0.348 0.000 1.342 266 S CA -0.107 58.268 58.200 0.292 0.000 1.005 266 S CB 0.313 63.647 63.200 0.223 0.000 0.909 266 S HN 0.469 nan 8.310 nan 0.000 0.555 267 Y N 1.784 122.155 120.300 0.118 0.000 2.550 267 Y HA 0.164 4.714 4.550 0.000 0.000 0.343 267 Y C -1.917 174.057 175.900 0.124 0.000 1.245 267 Y CA -1.889 56.273 58.100 0.105 0.000 1.462 267 Y CB -0.809 37.695 38.460 0.072 0.000 1.340 267 Y HN 0.394 nan 8.280 nan 0.000 0.604 268 P HA 0.086 nan 4.420 nan 0.000 0.261 268 P C 0.705 178.150 177.300 0.242 0.000 1.183 268 P CA 1.848 65.040 63.100 0.153 0.000 0.761 268 P CB 0.310 32.050 31.700 0.067 0.000 0.785 269 G N 1.658 110.579 108.800 0.201 0.000 2.320 269 G HA2 -0.329 3.631 3.960 0.000 0.000 0.242 269 G HA3 -0.329 3.631 3.960 0.000 0.000 0.242 269 G C 1.050 176.196 174.900 0.411 0.000 1.033 269 G CA 0.268 45.521 45.100 0.255 0.000 0.620 269 G HN 0.389 nan 8.290 nan 0.000 0.517 270 V N 1.038 121.170 119.914 0.364 0.000 2.358 270 V HA -0.099 4.021 4.120 0.000 0.000 0.246 270 V C 2.435 178.643 176.094 0.190 0.000 1.047 270 V CA 2.875 65.311 62.300 0.227 0.000 1.035 270 V CB -0.396 31.495 31.823 0.114 0.000 0.658 270 V HN 0.620 nan 8.190 nan 0.000 0.452 271 E N 0.309 120.619 120.200 0.183 0.000 2.058 271 E HA -0.264 4.086 4.350 0.000 0.000 0.194 271 E C 2.299 178.991 176.600 0.154 0.000 0.997 271 E CA 1.509 58.000 56.400 0.152 0.000 0.801 271 E CB -0.032 29.750 29.700 0.137 0.000 0.746 271 E HN 0.573 nan 8.360 nan 0.000 0.450 272 K N -0.403 120.116 120.400 0.197 0.000 2.057 272 K HA -0.096 4.224 4.320 0.000 0.000 0.207 272 K C 2.253 179.011 176.600 0.263 0.000 1.049 272 K CA 1.738 58.169 56.287 0.240 0.000 0.931 272 K CB -0.181 32.503 32.500 0.308 0.000 0.714 272 K HN 0.138 nan 8.250 nan 0.000 0.440 273 T N 1.602 116.371 114.554 0.358 0.000 2.720 273 T HA -0.145 4.205 4.350 0.000 0.000 0.268 273 T C 1.835 176.565 174.700 0.050 0.000 1.037 273 T CA 1.269 63.537 62.100 0.280 0.000 1.144 273 T CB -0.062 69.035 68.868 0.382 0.000 0.864 273 T HN 0.102 nan 8.240 nan 0.000 0.444 274 M N 0.977 120.621 119.600 0.073 0.000 2.175 274 M HA 0.023 4.504 4.480 0.000 0.000 0.264 274 M C 2.254 178.560 176.300 0.010 0.000 1.063 274 M CA 1.303 56.625 55.300 0.037 0.000 1.119 274 M CB -0.948 31.688 32.600 0.060 0.000 1.377 274 M HN 0.194 nan 8.290 nan 0.000 0.415 275 K N 0.219 120.630 120.400 0.018 0.000 2.148 275 K HA -0.146 4.174 4.320 0.000 0.000 0.204 275 K C 1.582 178.142 176.600 -0.067 0.000 1.050 275 K CA 0.985 57.272 56.287 -0.001 0.000 0.942 275 K CB 0.264 32.783 32.500 0.032 0.000 0.724 275 K HN 0.187 nan 8.250 nan 0.000 0.446 276 E N 0.315 120.413 120.200 -0.170 0.000 2.299 276 E HA 0.045 4.395 4.350 0.000 0.000 0.193 276 E C 0.267 176.703 176.600 -0.274 0.000 0.998 276 E CA 0.153 56.351 56.400 -0.337 0.000 0.851 276 E CB 0.039 29.198 29.700 -0.902 0.000 0.795 276 E HN 0.280 nan 8.360 nan 0.000 0.492 277 A N 1.932 124.643 122.820 -0.182 0.000 2.531 277 A HA -0.054 4.266 4.320 0.000 0.000 0.236 277 A C 0.701 178.248 177.584 -0.061 0.000 1.062 277 A CA 0.184 52.160 52.037 -0.103 0.000 0.760 277 A CB 0.238 19.217 19.000 -0.035 0.000 0.995 277 A HN -0.057 nan 8.150 nan 0.000 0.501 278 D N 0.595 120.967 120.400 -0.047 0.000 2.289 278 D HA 0.263 4.903 4.640 0.000 0.000 0.207 278 D C 0.557 176.864 176.300 0.012 0.000 0.966 278 D CA 1.689 55.666 54.000 -0.037 0.000 0.868 278 D CB 0.164 40.927 40.800 -0.061 0.000 0.943 278 D HN 0.713 nan 8.370 nan 0.000 0.514 279 A N 0.360 123.217 122.820 0.062 0.000 2.459 279 A HA 0.521 4.841 4.320 0.000 0.000 0.296 279 A C -1.150 176.523 177.584 0.149 0.000 1.039 279 A CA -0.566 51.580 52.037 0.182 0.000 0.698 279 A CB 1.873 21.018 19.000 0.242 0.000 1.261 279 A HN -0.101 nan 8.150 nan 0.000 0.405 280 V N 3.606 123.616 119.914 0.160 0.000 2.378 280 V HA 0.380 4.500 4.120 0.000 0.000 0.288 280 V C -0.338 175.835 176.094 0.131 0.000 1.016 280 V CA -0.187 62.186 62.300 0.121 0.000 0.840 280 V CB 1.342 33.223 31.823 0.096 0.000 0.994 280 V HN 0.724 nan 8.190 nan 0.000 0.431 281 I N 4.701 125.355 120.570 0.139 0.000 2.287 281 I HA 0.497 4.667 4.170 0.000 0.000 0.290 281 I C 0.684 176.867 176.117 0.109 0.000 1.069 281 I CA -0.250 61.131 61.300 0.135 0.000 1.237 281 I CB 1.212 39.331 38.000 0.197 0.000 1.418 281 I HN 0.656 nan 8.210 nan 0.000 0.481 282 A N 8.332 131.211 122.820 0.098 0.000 2.302 282 A HA 0.598 4.918 4.320 0.000 0.000 0.295 282 A C -0.181 177.425 177.584 0.036 0.000 1.235 282 A CA -0.412 51.680 52.037 0.092 0.000 0.876 282 A CB 0.143 19.255 19.000 0.187 0.000 1.133 282 A HN 0.740 nan 8.150 nan 0.000 0.533 283 L N 2.826 124.059 121.223 0.017 0.000 2.270 283 L HA 0.470 4.810 4.340 0.000 0.000 0.286 283 L C 1.049 177.902 176.870 -0.027 0.000 1.059 283 L CA -0.031 54.813 54.840 0.006 0.000 0.839 283 L CB 0.755 42.839 42.059 0.040 0.000 1.221 283 L HN 1.054 nan 8.230 nan 0.000 0.431 284 A N 3.730 126.519 122.820 -0.052 0.000 2.519 284 A HA -0.125 4.196 4.320 0.000 0.000 0.297 284 A C -2.319 175.184 177.584 -0.136 0.000 1.472 284 A CA -0.276 51.715 52.037 -0.076 0.000 0.739 284 A CB -1.751 17.220 19.000 -0.049 0.000 1.096 284 A HN 0.482 nan 8.150 nan 0.000 0.414 285 P HA 0.547 nan 4.420 nan 0.000 0.282 285 P C -0.448 176.538 177.300 -0.523 0.000 1.259 285 P CA -0.367 62.439 63.100 -0.491 0.000 0.826 285 P CB 1.777 32.951 31.700 -0.876 0.000 1.064 286 V N 3.021 122.618 119.914 -0.529 0.000 2.376 286 V HA 0.274 4.394 4.120 0.000 0.000 0.287 286 V C -0.473 175.409 176.094 -0.353 0.000 1.015 286 V CA -0.310 61.790 62.300 -0.334 0.000 0.834 286 V CB 0.302 32.018 31.823 -0.179 0.000 1.001 286 V HN 0.315 nan 8.190 nan 0.000 0.428 287 F N 5.551 125.524 119.950 0.039 0.000 2.335 287 F HA 0.490 5.017 4.527 0.000 0.000 0.365 287 F C 0.628 176.495 175.800 0.112 0.000 1.122 287 F CA -0.764 57.282 58.000 0.076 0.000 1.151 287 F CB 0.496 39.575 39.000 0.133 0.000 1.282 287 F HN 0.679 nan 8.300 nan 0.000 0.513 288 N N 0.209 118.994 118.700 0.141 0.000 3.002 288 N HA 0.231 4.971 4.740 0.000 0.000 0.331 288 N C 0.554 175.776 175.510 -0.479 0.000 1.384 288 N CA -0.707 52.342 53.050 -0.001 0.000 0.780 288 N CB 0.271 38.760 38.487 0.004 0.000 1.492 288 N HN 0.255 nan 8.380 nan 0.000 0.608 289 D N -1.500 118.507 120.400 -0.656 0.000 2.219 289 D HA -0.181 4.459 4.640 0.000 0.000 0.205 289 D C 0.953 177.112 176.300 -0.235 0.000 0.970 289 D CA 1.308 54.686 54.000 -1.036 0.000 0.851 289 D CB -0.369 40.083 40.800 -0.579 0.000 0.943 289 D HN 0.431 nan 8.370 nan 0.000 0.488 290 Y N 1.775 122.014 120.300 -0.102 0.000 2.243 290 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 290 Y C 2.921 179.094 175.900 0.455 0.000 1.124 290 Y CA 0.765 59.052 58.100 0.310 0.000 1.159 290 Y CB -0.780 37.933 38.460 0.422 0.000 1.008 290 Y HN 0.138 nan 8.280 nan 0.000 0.527 291 S N -1.200 114.690 115.700 0.318 0.000 2.489 291 S HA -0.073 4.397 4.470 0.000 0.000 0.228 291 S C 1.506 176.286 174.600 0.301 0.000 0.995 291 S CA 1.048 59.359 58.200 0.186 0.000 0.934 291 S CB -0.908 62.267 63.200 -0.042 0.000 0.771 291 S HN 0.467 nan 8.310 nan 0.000 0.522 292 T N -1.890 112.792 114.554 0.214 0.000 3.145 292 T HA 0.242 4.592 4.350 0.000 0.000 0.255 292 T C 0.333 175.135 174.700 0.170 0.000 1.039 292 T CA 0.313 62.529 62.100 0.193 0.000 0.928 292 T CB -0.747 68.193 68.868 0.119 0.000 1.029 292 T HN 0.305 nan 8.240 nan 0.000 0.554 293 T N 1.743 116.455 114.554 0.264 0.000 3.704 293 T HA -0.053 4.297 4.350 0.000 0.000 0.388 293 T C 1.213 175.865 174.700 -0.081 0.000 0.763 293 T CA 0.810 62.992 62.100 0.136 0.000 2.005 293 T CB -2.235 66.718 68.868 0.141 0.000 1.752 293 T HN 1.759 nan 8.240 nan 0.000 0.747 294 G N 0.560 109.230 108.800 -0.216 0.000 2.246 294 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 294 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 294 G C 0.463 175.322 174.900 -0.068 0.000 1.055 294 G CA 0.632 45.581 45.100 -0.251 0.000 0.851 294 G HN 1.388 nan 8.290 nan 0.000 0.500 295 W N -2.912 118.438 121.300 0.083 0.000 3.834 295 W HA -0.328 4.332 4.660 0.000 0.000 0.320 295 W C 1.909 178.453 176.519 0.042 0.000 1.201 295 W CA 1.422 58.804 57.345 0.061 0.000 0.701 295 W CB -2.302 27.180 29.460 0.037 0.000 2.264 295 W HN 1.007 nan 8.180 nan 0.000 1.413 296 T N -4.137 110.527 114.554 0.183 0.000 3.054 296 T HA 0.022 4.373 4.350 0.000 0.000 0.259 296 T C 0.487 175.262 174.700 0.124 0.000 1.092 296 T CA 1.161 63.339 62.100 0.129 0.000 1.121 296 T CB 0.247 69.160 68.868 0.075 0.000 0.912 296 T HN 0.086 nan 8.240 nan 0.000 0.489 297 D N 0.719 121.207 120.400 0.147 0.000 2.434 297 D HA 0.410 5.050 4.640 0.000 0.000 0.275 297 D C -1.019 175.356 176.300 0.125 0.000 1.172 297 D CA -0.676 53.406 54.000 0.137 0.000 0.916 297 D CB -0.123 40.778 40.800 0.169 0.000 1.041 297 D HN 0.407 nan 8.370 nan 0.000 0.501 298 I N 3.249 123.864 120.570 0.075 0.000 2.378 298 I HA 0.377 4.547 4.170 0.000 0.000 0.291 298 I C -1.820 174.243 176.117 -0.091 0.000 0.992 298 I CA -2.131 59.159 61.300 -0.018 0.000 1.154 298 I CB 1.750 39.767 38.000 0.029 0.000 1.315 298 I HN 0.170 nan 8.210 nan 0.000 0.448 299 P HA 0.024 nan 4.420 nan 0.000 0.268 299 P C -0.630 176.607 177.300 -0.104 0.000 1.205 299 P CA -0.255 62.756 63.100 -0.148 0.000 0.771 299 P CB 0.388 31.951 31.700 -0.229 0.000 0.858 300 D N 3.716 124.093 120.400 -0.038 0.000 2.412 300 D HA -0.003 4.637 4.640 0.000 0.000 0.257 300 D C -1.465 174.829 176.300 -0.011 0.000 1.217 300 D CA -1.614 52.377 54.000 -0.016 0.000 0.897 300 D CB 0.614 41.420 40.800 0.010 0.000 1.132 300 D HN 0.133 nan 8.370 nan 0.000 0.493 301 P HA -0.115 nan 4.420 nan 0.000 0.218 301 P C 0.718 178.030 177.300 0.021 0.000 1.149 301 P CA 1.175 64.264 63.100 -0.019 0.000 0.817 301 P CB 0.306 31.991 31.700 -0.024 0.000 0.785 302 K N -0.495 119.934 120.400 0.049 0.000 2.439 302 K HA -0.014 4.306 4.320 0.000 0.000 0.197 302 K C 1.574 178.300 176.600 0.209 0.000 1.041 302 K CA 0.987 57.338 56.287 0.106 0.000 0.970 302 K CB -0.215 32.331 32.500 0.077 0.000 0.773 302 K HN 0.168 nan 8.250 nan 0.000 0.479 303 K N -0.243 120.258 120.400 0.169 0.000 2.355 303 K HA 0.153 4.473 4.320 0.000 0.000 0.198 303 K C -0.376 176.365 176.600 0.235 0.000 1.039 303 K CA -0.279 56.156 56.287 0.246 0.000 1.075 303 K CB 0.425 33.002 32.500 0.127 0.000 0.870 303 K HN -0.043 nan 8.250 nan 0.000 0.540 304 L N 1.696 122.971 121.223 0.088 0.000 2.276 304 L HA 0.217 4.557 4.340 0.000 0.000 0.286 304 L C -0.781 176.014 176.870 -0.125 0.000 1.061 304 L CA -0.383 54.463 54.840 0.011 0.000 0.807 304 L CB 1.381 43.437 42.059 -0.005 0.000 1.177 304 L HN -0.261 nan 8.230 nan 0.000 0.429 305 V N 6.672 126.537 119.914 -0.082 0.000 2.328 305 V HA 0.296 4.416 4.120 0.000 0.000 0.278 305 V C -0.301 175.767 176.094 -0.043 0.000 1.021 305 V CA -0.556 61.664 62.300 -0.133 0.000 0.838 305 V CB 1.309 33.095 31.823 -0.061 0.000 0.999 305 V HN 0.568 nan 8.190 nan 0.000 0.447 306 L N 5.912 127.097 121.223 -0.062 0.000 2.270 306 L HA 0.703 5.043 4.340 0.000 0.000 0.286 306 L C 0.511 177.327 176.870 -0.090 0.000 1.059 306 L CA -0.091 54.735 54.840 -0.023 0.000 0.839 306 L CB 0.770 42.832 42.059 0.005 0.000 1.221 306 L HN 0.683 nan 8.230 nan 0.000 0.431 307 A N 5.255 128.016 122.820 -0.098 0.000 2.412 307 A HA 0.574 4.894 4.320 0.000 0.000 0.334 307 A C 0.060 177.573 177.584 -0.118 0.000 1.419 307 A CA -0.664 51.257 52.037 -0.193 0.000 0.930 307 A CB -0.066 18.819 19.000 -0.191 0.000 1.149 307 A HN 0.632 nan 8.150 nan 0.000 0.515 308 E N 2.551 122.681 120.200 -0.117 0.000 2.342 308 E HA 0.183 4.533 4.350 0.000 0.000 0.257 308 E C -1.648 174.898 176.600 -0.090 0.000 1.150 308 E CA -1.812 54.537 56.400 -0.086 0.000 0.926 308 E CB 0.209 29.869 29.700 -0.066 0.000 1.074 308 E HN 0.267 nan 8.360 nan 0.000 0.449 309 P HA -0.057 nan 4.420 nan 0.000 0.216 309 P C 0.654 177.887 177.300 -0.112 0.000 1.150 309 P CA 1.545 64.588 63.100 -0.095 0.000 0.837 309 P CB 0.286 31.920 31.700 -0.111 0.000 0.786 310 R N -1.504 118.935 120.500 -0.101 0.000 2.549 310 R HA 0.276 4.616 4.340 0.000 0.000 0.344 310 R C 0.025 176.326 176.300 0.000 0.000 0.979 310 R CA 0.118 56.172 56.100 -0.076 0.000 1.140 310 R CB 0.648 30.865 30.300 -0.137 0.000 1.377 310 R HN 0.194 nan 8.270 nan 0.000 0.541 311 S N -1.327 114.351 115.700 -0.037 0.000 2.565 311 S HA 0.557 5.027 4.470 0.000 0.000 0.269 311 S C -0.890 173.650 174.600 -0.100 0.000 1.153 311 S CA -0.801 57.383 58.200 -0.028 0.000 0.835 311 S CB 2.373 65.567 63.200 -0.010 0.000 1.122 311 S HN -0.141 nan 8.310 nan 0.000 0.462 312 V N 1.412 121.279 119.914 -0.079 0.000 2.588 312 V HA 0.626 4.746 4.120 0.000 0.000 0.304 312 V C -0.811 175.286 176.094 0.006 0.000 1.042 312 V CA -0.680 61.525 62.300 -0.158 0.000 0.877 312 V CB 1.792 33.371 31.823 -0.406 0.000 0.996 312 V HN 0.855 nan 8.190 nan 0.000 0.425 313 V N 5.153 125.040 119.914 -0.046 0.000 2.357 313 V HA 0.659 4.779 4.120 0.000 0.000 0.284 313 V C -0.387 175.669 176.094 -0.063 0.000 1.018 313 V CA -0.502 61.776 62.300 -0.037 0.000 0.841 313 V CB 1.645 33.433 31.823 -0.059 0.000 0.991 313 V HN 0.630 nan 8.190 nan 0.000 0.437 314 V N 5.287 125.189 119.914 -0.019 0.000 2.777 314 V HA 0.568 4.688 4.120 0.000 0.000 0.306 314 V C 0.203 176.247 176.094 -0.083 0.000 1.112 314 V CA -0.354 61.877 62.300 -0.115 0.000 0.917 314 V CB 1.844 33.652 31.823 -0.025 0.000 1.018 314 V HN 0.949 nan 8.190 nan 0.000 0.426 315 N N 4.372 122.913 118.700 -0.266 0.000 2.747 315 N HA -0.153 4.587 4.740 0.000 0.000 0.249 315 N C 0.841 176.359 175.510 0.013 0.000 1.107 315 N CA 1.978 55.014 53.050 -0.023 0.000 0.707 315 N CB -1.177 37.400 38.487 0.150 0.000 1.054 315 N HN 2.300 nan 8.380 nan 0.000 0.555 316 G N -1.095 107.677 108.800 -0.046 0.000 2.160 316 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 316 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 316 G C 0.050 174.903 174.900 -0.079 0.000 1.008 316 G CA 0.560 45.635 45.100 -0.042 0.000 0.724 316 G HN 0.572 nan 8.290 nan 0.000 0.514 317 I N -0.729 119.771 120.570 -0.116 0.000 2.545 317 I HA 0.485 4.655 4.170 0.000 0.000 0.292 317 I C 0.311 176.187 176.117 -0.403 0.000 1.040 317 I CA -1.111 60.017 61.300 -0.287 0.000 1.068 317 I CB 2.088 39.867 38.000 -0.368 0.000 1.251 317 I HN 0.111 nan 8.210 nan 0.000 0.424 318 R N 5.112 125.344 120.500 -0.447 0.000 2.312 318 R HA 0.540 4.880 4.340 0.000 0.000 0.311 318 R C -1.739 174.256 176.300 -0.507 0.000 1.004 318 R CA -0.310 55.590 56.100 -0.333 0.000 0.902 318 R CB 0.761 30.953 30.300 -0.179 0.000 1.073 318 R HN 0.424 nan 8.270 nan 0.000 0.457 319 F N 6.856 126.771 119.950 -0.059 0.000 2.443 319 F HA 0.364 4.891 4.527 0.000 0.000 0.369 319 F C -1.832 173.940 175.800 -0.047 0.000 1.090 319 F CA -2.277 55.694 58.000 -0.049 0.000 1.129 319 F CB 1.360 40.326 39.000 -0.057 0.000 1.367 319 F HN 0.400 nan 8.300 nan 0.000 0.465 320 P HA 0.081 nan 4.420 nan 0.000 0.272 320 P C 0.151 177.508 177.300 0.095 0.000 1.240 320 P CA 0.105 63.245 63.100 0.065 0.000 0.791 320 P CB 1.110 32.829 31.700 0.032 0.000 0.978 321 S N -2.640 113.118 115.700 0.098 0.000 3.586 321 S HA -0.086 4.384 4.470 0.000 0.000 0.309 321 S C 0.004 174.673 174.600 0.116 0.000 1.195 321 S CA 0.632 58.904 58.200 0.121 0.000 0.895 321 S CB -1.969 61.274 63.200 0.072 0.000 0.983 321 S HN 0.418 nan 8.310 nan 0.000 0.563 322 V N 2.531 122.531 119.914 0.143 0.000 2.349 322 V HA 0.307 4.427 4.120 0.000 0.000 0.284 322 V C 0.355 176.560 176.094 0.184 0.000 1.014 322 V CA -0.630 61.728 62.300 0.097 0.000 0.826 322 V CB 0.958 32.791 31.823 0.016 0.000 1.009 322 V HN 0.499 nan 8.190 nan 0.000 0.431 323 H N 3.900 122.966 119.070 -0.006 0.000 2.722 323 H HA 0.118 4.674 4.556 0.000 0.000 0.328 323 H C 0.867 176.202 175.328 0.010 0.000 1.067 323 H CA -0.806 55.237 56.048 -0.008 0.000 1.447 323 H CB 1.984 31.745 29.762 -0.002 0.000 1.469 323 H HN 0.517 nan 8.280 nan 0.000 0.544 324 L N 4.110 125.388 121.223 0.093 0.000 2.081 324 L HA -0.219 4.121 4.340 0.000 0.000 0.212 324 L C 2.347 179.286 176.870 0.115 0.000 1.080 324 L CA 1.813 56.699 54.840 0.077 0.000 0.754 324 L CB -0.552 41.516 42.059 0.014 0.000 0.893 324 L HN 0.605 nan 8.230 nan 0.000 0.433 325 K N -0.878 119.575 120.400 0.089 0.000 2.057 325 K HA -0.195 4.125 4.320 0.000 0.000 0.207 325 K C 1.670 178.308 176.600 0.062 0.000 1.049 325 K CA 1.836 58.162 56.287 0.065 0.000 0.931 325 K CB -0.160 32.372 32.500 0.053 0.000 0.714 325 K HN 0.401 nan 8.250 nan 0.000 0.440 326 D N -0.328 120.121 120.400 0.081 0.000 2.117 326 D HA -0.171 4.469 4.640 0.000 0.000 0.198 326 D C 1.767 178.096 176.300 0.048 0.000 0.982 326 D CA 0.942 54.969 54.000 0.045 0.000 0.828 326 D CB -0.422 40.392 40.800 0.023 0.000 0.967 326 D HN 0.296 nan 8.370 nan 0.000 0.464 327 Y N 1.722 121.989 120.300 -0.054 0.000 2.145 327 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 327 Y C 2.212 178.033 175.900 -0.131 0.000 1.145 327 Y CA 1.371 59.412 58.100 -0.099 0.000 1.148 327 Y CB -0.469 37.926 38.460 -0.108 0.000 0.981 327 Y HN -0.121 nan 8.280 nan 0.000 0.507 328 L N -0.933 120.213 121.223 -0.128 0.000 2.056 328 L HA -0.227 4.113 4.340 0.000 0.000 0.207 328 L C 2.383 179.177 176.870 -0.127 0.000 1.078 328 L CA 1.828 56.516 54.840 -0.253 0.000 0.749 328 L CB -0.913 41.108 42.059 -0.065 0.000 0.901 328 L HN 0.212 nan 8.230 nan 0.000 0.433 329 T N -0.888 113.634 114.554 -0.052 0.000 2.708 329 T HA -0.231 4.120 4.350 0.000 0.000 0.266 329 T C 2.001 176.677 174.700 -0.041 0.000 1.037 329 T CA 1.554 63.643 62.100 -0.019 0.000 1.146 329 T CB -0.164 68.700 68.868 -0.007 0.000 0.865 329 T HN 0.180 nan 8.240 nan 0.000 0.435 330 R N 0.557 121.010 120.500 -0.078 0.000 2.081 330 R HA 0.024 4.364 4.340 0.000 0.000 0.235 330 R C 2.181 178.419 176.300 -0.104 0.000 1.131 330 R CA 1.070 57.121 56.100 -0.082 0.000 0.960 330 R CB -0.811 29.437 30.300 -0.086 0.000 0.856 330 R HN 0.229 nan 8.270 nan 0.000 0.436 331 L N 0.314 121.417 121.223 -0.200 0.000 2.083 331 L HA 0.052 4.392 4.340 0.000 0.000 0.209 331 L C 2.115 179.014 176.870 0.048 0.000 1.083 331 L CA 2.076 56.811 54.840 -0.175 0.000 0.752 331 L CB -0.854 40.914 42.059 -0.485 0.000 0.899 331 L HN 0.335 nan 8.230 nan 0.000 0.433 332 A N -1.594 121.285 122.820 0.099 0.000 2.067 332 A HA -0.209 4.111 4.320 0.000 0.000 0.219 332 A C 2.121 179.731 177.584 0.043 0.000 1.158 332 A CA 1.402 53.520 52.037 0.135 0.000 0.661 332 A CB -0.412 18.666 19.000 0.130 0.000 0.801 332 A HN 0.634 nan 8.150 nan 0.000 0.452 333 Q N -0.739 119.070 119.800 0.016 0.000 2.245 333 Q HA -0.015 4.325 4.340 0.000 0.000 0.201 333 Q C 1.428 177.428 176.000 -0.000 0.000 0.955 333 Q CA 1.187 56.991 55.803 0.001 0.000 0.870 333 Q CB 0.049 28.782 28.738 -0.009 0.000 0.945 333 Q HN 0.626 nan 8.270 nan 0.000 0.461 334 K N -0.482 119.919 120.400 0.001 0.000 2.435 334 K HA 0.177 4.497 4.320 0.000 0.000 0.199 334 K C 0.280 176.887 176.600 0.012 0.000 1.153 334 K CA -0.079 56.208 56.287 0.000 0.000 0.974 334 K CB 1.088 33.581 32.500 -0.011 0.000 0.997 334 K HN -0.064 nan 8.250 nan 0.000 0.547 335 V N 2.818 122.750 119.914 0.029 0.000 2.811 335 V HA 0.031 4.151 4.120 0.000 0.000 0.302 335 V C 0.156 176.253 176.094 0.004 0.000 1.063 335 V CA -0.029 62.295 62.300 0.039 0.000 1.088 335 V CB 1.281 33.162 31.823 0.098 0.000 0.982 335 V HN 0.403 nan 8.190 nan 0.000 0.485 336 S N 5.192 120.892 115.700 0.001 0.000 2.722 336 S HA 0.601 5.071 4.470 0.000 0.000 0.292 336 S C -0.437 174.145 174.600 -0.031 0.000 1.135 336 S CA -0.895 57.298 58.200 -0.012 0.000 1.003 336 S CB 1.176 64.375 63.200 -0.001 0.000 1.067 336 S HN 0.626 nan 8.310 nan 0.000 0.546 337 K N 1.511 121.893 120.400 -0.030 0.000 2.472 337 K HA 0.171 4.491 4.320 0.000 0.000 0.280 337 K C -0.425 176.159 176.600 -0.026 0.000 1.028 337 K CA 0.582 56.847 56.287 -0.037 0.000 1.045 337 K CB 0.147 32.638 32.500 -0.015 0.000 0.902 337 K HN 0.401 nan 8.250 nan 0.000 0.478 338 K N 2.973 123.348 120.400 -0.041 0.000 2.687 338 K HA 0.088 4.408 4.320 0.000 0.000 0.197 338 K C 0.082 176.677 176.600 -0.009 0.000 1.049 338 K CA -0.152 56.125 56.287 -0.018 0.000 1.030 338 K CB 1.004 33.496 32.500 -0.013 0.000 1.261 338 K HN 0.726 nan 8.250 nan 0.000 0.565 339 T N -2.935 111.629 114.554 0.016 0.000 3.129 339 T HA -0.010 4.340 4.350 0.000 0.000 0.251 339 T C 1.837 176.581 174.700 0.072 0.000 1.117 339 T CA 0.637 62.766 62.100 0.047 0.000 1.034 339 T CB 0.169 69.074 68.868 0.062 0.000 0.968 339 T HN 0.410 nan 8.240 nan 0.000 0.526 340 G N 2.030 110.865 108.800 0.058 0.000 2.574 340 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 340 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 340 G C 1.812 176.786 174.900 0.123 0.000 1.173 340 G CA 1.058 46.204 45.100 0.077 0.000 0.772 340 G HN 0.749 nan 8.290 nan 0.000 0.585 341 A N -0.153 122.724 122.820 0.096 0.000 1.929 341 A HA 0.213 4.533 4.320 0.000 0.000 0.216 341 A C 2.357 180.081 177.584 0.233 0.000 1.176 341 A CA 1.611 53.726 52.037 0.130 0.000 0.628 341 A CB -0.359 18.673 19.000 0.053 0.000 0.816 341 A HN 0.456 nan 8.150 nan 0.000 0.444 342 L N 0.125 121.453 121.223 0.176 0.000 2.093 342 L HA -0.138 4.202 4.340 0.000 0.000 0.208 342 L C 1.532 178.560 176.870 0.262 0.000 1.085 342 L CA 2.293 57.262 54.840 0.216 0.000 0.755 342 L CB -0.594 41.568 42.059 0.172 0.000 0.904 342 L HN 0.319 nan 8.230 nan 0.000 0.435 343 D N -0.983 119.540 120.400 0.205 0.000 2.117 343 D HA -0.237 4.403 4.640 0.000 0.000 0.198 343 D C 2.033 178.442 176.300 0.181 0.000 0.982 343 D CA 1.512 55.611 54.000 0.164 0.000 0.828 343 D CB -0.340 40.536 40.800 0.126 0.000 0.967 343 D HN 0.413 nan 8.370 nan 0.000 0.464 344 F N 0.785 120.793 119.950 0.097 0.000 2.126 344 F HA -0.228 4.299 4.527 0.000 0.000 0.299 344 F C 2.132 177.995 175.800 0.106 0.000 1.096 344 F CA 1.100 59.151 58.000 0.085 0.000 1.255 344 F CB -0.350 38.701 39.000 0.085 0.000 0.997 344 F HN -0.113 nan 8.300 nan 0.000 0.479 345 F N 1.562 121.628 119.950 0.194 0.000 2.069 345 F HA -0.211 4.316 4.527 0.000 0.000 0.298 345 F C 2.277 178.054 175.800 -0.038 0.000 1.113 345 F CA 2.218 60.268 58.000 0.083 0.000 1.214 345 F CB -0.720 38.352 39.000 0.120 0.000 0.978 345 F HN -0.133 nan 8.300 nan 0.000 0.474 346 K N 0.055 120.424 120.400 -0.051 0.000 2.063 346 K HA -0.187 4.133 4.320 0.000 0.000 0.208 346 K C 2.270 178.733 176.600 -0.228 0.000 1.048 346 K CA 1.753 57.943 56.287 -0.161 0.000 0.928 346 K CB -0.543 31.969 32.500 0.021 0.000 0.713 346 K HN 0.429 nan 8.250 nan 0.000 0.442 347 S N 0.866 116.443 115.700 -0.204 0.000 2.507 347 S HA -0.033 4.437 4.470 0.000 0.000 0.235 347 S C 1.772 176.187 174.600 -0.309 0.000 0.988 347 S CA 0.593 58.661 58.200 -0.221 0.000 0.944 347 S CB -0.315 62.769 63.200 -0.194 0.000 0.762 347 S HN 0.210 nan 8.310 nan 0.000 0.526 348 L N 0.600 121.574 121.223 -0.414 0.000 2.313 348 L HA 0.084 4.424 4.340 0.000 0.000 0.214 348 L C 0.477 177.179 176.870 -0.281 0.000 1.119 348 L CA 0.168 54.778 54.840 -0.383 0.000 0.809 348 L CB -0.794 41.015 42.059 -0.416 0.000 0.933 348 L HN 0.258 nan 8.230 nan 0.000 0.449 349 N N -0.074 118.453 118.700 -0.289 0.000 2.716 349 N HA -0.236 4.504 4.740 0.000 0.000 0.250 349 N C 0.887 176.281 175.510 -0.192 0.000 1.033 349 N CA 0.851 53.774 53.050 -0.212 0.000 0.727 349 N CB -0.776 37.626 38.487 -0.143 0.000 0.950 349 N HN 0.428 nan 8.380 nan 0.000 0.541 350 A N -0.468 122.198 122.820 -0.256 0.000 2.167 350 A HA 0.430 4.750 4.320 0.000 0.000 0.214 350 A C 1.498 179.018 177.584 -0.108 0.000 1.151 350 A CA 1.513 53.450 52.037 -0.167 0.000 0.735 350 A CB -0.194 18.705 19.000 -0.168 0.000 0.802 350 A HN 1.322 nan 8.150 nan 0.000 0.467 351 G N -0.989 107.738 108.800 -0.121 0.000 2.760 351 G HA2 -0.095 3.865 3.960 0.000 0.000 0.246 351 G HA3 -0.095 3.865 3.960 0.000 0.000 0.246 351 G C -0.378 174.516 174.900 -0.010 0.000 1.359 351 G CA -0.001 45.064 45.100 -0.059 0.000 0.861 351 G HN 0.582 nan 8.290 nan 0.000 0.541 352 E N -1.483 118.720 120.200 0.004 0.000 2.322 352 E HA 0.609 4.959 4.350 0.000 0.000 0.257 352 E C 0.538 177.119 176.600 -0.032 0.000 1.155 352 E CA -0.782 55.632 56.400 0.023 0.000 0.936 352 E CB 0.871 30.586 29.700 0.024 0.000 1.130 352 E HN 0.816 nan 8.360 nan 0.000 0.465 353 L N 2.403 123.565 121.223 -0.101 0.000 2.477 353 L HA 0.061 4.402 4.340 0.000 0.000 0.272 353 L C -0.050 176.752 176.870 -0.113 0.000 1.157 353 L CA 0.660 55.377 54.840 -0.205 0.000 0.889 353 L CB 0.098 41.874 42.059 -0.471 0.000 1.158 353 L HN 0.337 nan 8.230 nan 0.000 0.473 354 K N 6.003 126.352 120.400 -0.085 0.000 2.382 354 K HA 0.090 4.411 4.320 0.000 0.000 0.286 354 K C -0.670 175.900 176.600 -0.050 0.000 1.062 354 K CA 0.138 56.394 56.287 -0.052 0.000 1.000 354 K CB 0.177 32.653 32.500 -0.040 0.000 0.954 354 K HN 0.621 nan 8.250 nan 0.000 0.470 355 K N 2.180 122.559 120.400 -0.036 0.000 2.267 355 K HA 0.401 4.721 4.320 0.000 0.000 0.246 355 K C -0.580 176.010 176.600 -0.016 0.000 0.954 355 K CA -0.913 55.359 56.287 -0.025 0.000 0.824 355 K CB 1.881 34.370 32.500 -0.019 0.000 1.167 355 K HN 0.639 nan 8.250 nan 0.000 0.431 356 A N 1.262 124.075 122.820 -0.012 0.000 2.366 356 A HA 0.574 4.894 4.320 0.000 0.000 0.249 356 A C -0.227 177.354 177.584 -0.005 0.000 1.084 356 A CA -0.231 51.802 52.037 -0.008 0.000 0.794 356 A CB 0.389 19.386 19.000 -0.006 0.000 1.034 356 A HN 0.759 nan 8.150 nan 0.000 0.491 357 A N 1.508 124.326 122.820 -0.003 0.000 2.264 357 A HA 0.700 5.020 4.320 0.000 0.000 0.304 357 A C -2.389 175.196 177.584 0.001 0.000 1.100 357 A CA -1.724 50.313 52.037 -0.000 0.000 0.839 357 A CB -0.515 18.484 19.000 -0.000 0.000 1.121 357 A HN 0.645 nan 8.150 nan 0.000 0.496 358 P HA 0.167 nan 4.420 nan 0.000 0.255 358 P C -0.096 177.208 177.300 0.006 0.000 1.161 358 P CA 0.777 63.880 63.100 0.005 0.000 0.768 358 P CB 0.134 31.839 31.700 0.007 0.000 0.746 359 A N 3.333 126.158 122.820 0.007 0.000 2.313 359 A HA 0.187 4.507 4.320 0.000 0.000 0.261 359 A C 0.382 177.972 177.584 0.009 0.000 1.090 359 A CA -0.400 51.641 52.037 0.008 0.000 0.807 359 A CB 0.028 19.034 19.000 0.010 0.000 1.055 359 A HN 0.503 nan 8.150 nan 0.000 0.492 360 D N 0.988 121.393 120.400 0.008 0.000 2.451 360 D HA 0.145 4.785 4.640 0.000 0.000 0.254 360 D C -1.545 174.762 176.300 0.011 0.000 1.204 360 D CA -1.199 52.806 54.000 0.009 0.000 0.896 360 D CB 0.702 41.506 40.800 0.007 0.000 1.136 360 D HN 0.106 nan 8.370 nan 0.000 0.499 361 P HA -0.155 nan 4.420 nan 0.000 0.217 361 P C 0.872 178.181 177.300 0.015 0.000 1.148 361 P CA 1.290 64.400 63.100 0.016 0.000 0.828 361 P CB 0.071 31.780 31.700 0.015 0.000 0.783 362 S N -2.320 113.387 115.700 0.011 0.000 2.575 362 S HA 0.369 4.839 4.470 0.000 0.000 0.215 362 S C 1.007 175.610 174.600 0.006 0.000 0.966 362 S CA -0.238 57.966 58.200 0.007 0.000 0.911 362 S CB -0.584 62.619 63.200 0.004 0.000 0.780 362 S HN 0.104 nan 8.310 nan 0.000 0.514 363 A N 2.822 125.648 122.820 0.009 0.000 2.407 363 A HA 0.584 4.904 4.320 0.000 0.000 0.248 363 A C -2.519 175.073 177.584 0.013 0.000 1.082 363 A CA -1.597 50.445 52.037 0.009 0.000 0.785 363 A CB -0.465 18.540 19.000 0.009 0.000 1.020 363 A HN 0.223 nan 8.150 nan 0.000 0.489 364 P HA 0.070 nan 4.420 nan 0.000 0.264 364 P C -0.294 177.025 177.300 0.031 0.000 1.183 364 P CA -0.058 63.053 63.100 0.019 0.000 0.763 364 P CB 0.211 31.921 31.700 0.016 0.000 0.807 365 L N 5.737 126.989 121.223 0.047 0.000 2.499 365 L HA 0.184 4.524 4.340 0.000 0.000 0.273 365 L C -0.101 176.801 176.870 0.052 0.000 1.195 365 L CA 0.305 55.179 54.840 0.057 0.000 0.882 365 L CB 0.123 42.235 42.059 0.089 0.000 1.133 365 L HN 0.221 nan 8.230 nan 0.000 0.483 366 V N 2.134 122.071 119.914 0.038 0.000 3.046 366 V HA 0.543 4.663 4.120 0.000 0.000 0.316 366 V C 0.804 176.912 176.094 0.024 0.000 1.104 366 V CA -0.530 61.788 62.300 0.030 0.000 1.006 366 V CB 1.535 33.370 31.823 0.020 0.000 1.058 366 V HN 0.799 nan 8.190 nan 0.000 0.440 367 N N 1.976 120.688 118.700 0.020 0.000 2.061 367 N HA -0.160 4.580 4.740 0.000 0.000 0.193 367 N C 1.688 177.201 175.510 0.005 0.000 1.030 367 N CA 2.590 55.648 53.050 0.014 0.000 0.856 367 N CB -0.303 38.194 38.487 0.016 0.000 1.023 367 N HN 1.009 nan 8.380 nan 0.000 0.424 368 A N -0.047 122.776 122.820 0.005 0.000 1.940 368 A HA -0.166 4.154 4.320 0.000 0.000 0.219 368 A C 2.152 179.732 177.584 -0.007 0.000 1.176 368 A CA 1.923 53.959 52.037 -0.000 0.000 0.631 368 A CB -0.802 18.198 19.000 -0.000 0.000 0.814 368 A HN 0.516 nan 8.150 nan 0.000 0.446 369 E N 0.342 120.541 120.200 -0.003 0.000 2.106 369 E HA -0.106 4.244 4.350 0.000 0.000 0.192 369 E C 1.687 178.274 176.600 -0.021 0.000 0.984 369 E CA 1.267 57.665 56.400 -0.004 0.000 0.806 369 E CB -0.390 29.315 29.700 0.009 0.000 0.750 369 E HN 0.651 nan 8.360 nan 0.000 0.458 370 I N 0.457 121.011 120.570 -0.027 0.000 2.142 370 I HA -0.283 3.888 4.170 0.000 0.000 0.240 370 I C 2.419 178.458 176.117 -0.130 0.000 1.078 370 I CA 1.171 62.426 61.300 -0.075 0.000 1.343 370 I CB -0.543 37.422 38.000 -0.059 0.000 1.046 370 I HN 0.199 nan 8.210 nan 0.000 0.405 371 A N 0.715 123.487 122.820 -0.081 0.000 1.940 371 A HA -0.258 4.062 4.320 0.000 0.000 0.219 371 A C 2.464 180.006 177.584 -0.070 0.000 1.176 371 A CA 1.832 53.824 52.037 -0.074 0.000 0.631 371 A CB -0.701 18.289 19.000 -0.018 0.000 0.814 371 A HN 0.368 nan 8.150 nan 0.000 0.446 372 R N -0.474 119.997 120.500 -0.048 0.000 2.070 372 R HA -0.174 4.166 4.340 0.000 0.000 0.233 372 R C 2.368 178.640 176.300 -0.047 0.000 1.137 372 R CA 1.883 57.964 56.100 -0.033 0.000 0.945 372 R CB -0.337 29.952 30.300 -0.017 0.000 0.845 372 R HN 0.698 nan 8.270 nan 0.000 0.430 373 Q N -0.274 119.488 119.800 -0.064 0.000 2.119 373 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 373 Q C 2.202 178.140 176.000 -0.104 0.000 0.972 373 Q CA 1.488 57.257 55.803 -0.057 0.000 0.847 373 Q CB 0.094 28.812 28.738 -0.033 0.000 0.903 373 Q HN 0.230 nan 8.270 nan 0.000 0.433 374 V N 1.383 121.159 119.914 -0.231 0.000 2.343 374 V HA -0.267 3.853 4.120 0.000 0.000 0.247 374 V C 2.220 178.242 176.094 -0.120 0.000 1.051 374 V CA 2.085 64.202 62.300 -0.306 0.000 1.036 374 V CB -0.541 30.977 31.823 -0.507 0.000 0.654 374 V HN 0.425 nan 8.190 nan 0.000 0.451 375 E N 0.442 120.593 120.200 -0.083 0.000 2.110 375 E HA -0.219 4.131 4.350 0.000 0.000 0.193 375 E C 2.067 178.663 176.600 -0.008 0.000 0.988 375 E CA 1.308 57.691 56.400 -0.028 0.000 0.804 375 E CB -0.215 29.479 29.700 -0.009 0.000 0.745 375 E HN 0.581 nan 8.360 nan 0.000 0.458 376 A N 0.486 123.300 122.820 -0.010 0.000 2.168 376 A HA -0.015 4.305 4.320 0.000 0.000 0.215 376 A C 1.946 179.542 177.584 0.020 0.000 1.152 376 A CA 0.418 52.460 52.037 0.008 0.000 0.716 376 A CB -0.221 18.785 19.000 0.009 0.000 0.794 376 A HN 0.333 nan 8.150 nan 0.000 0.465 377 L N -0.309 120.927 121.223 0.022 0.000 2.509 377 L HA 0.177 4.517 4.340 0.000 0.000 0.222 377 L C 0.040 176.935 176.870 0.043 0.000 1.123 377 L CA -0.138 54.731 54.840 0.049 0.000 0.856 377 L CB -0.064 42.049 42.059 0.089 0.000 0.985 377 L HN 0.297 nan 8.230 nan 0.000 0.456 378 L N 0.929 122.168 121.223 0.027 0.000 2.418 378 L HA 0.107 4.447 4.340 0.000 0.000 0.274 378 L C 0.596 177.480 176.870 0.023 0.000 1.135 378 L CA 0.135 54.989 54.840 0.023 0.000 0.870 378 L CB 0.359 42.427 42.059 0.015 0.000 1.154 378 L HN 0.167 nan 8.230 nan 0.000 0.462 379 T N -0.148 114.420 114.554 0.024 0.000 2.907 379 T HA 0.440 4.790 4.350 0.000 0.000 0.290 379 T C -2.249 172.460 174.700 0.014 0.000 1.066 379 T CA -2.026 60.086 62.100 0.019 0.000 1.012 379 T CB 2.137 71.019 68.868 0.022 0.000 1.184 379 T HN 0.184 nan 8.240 nan 0.000 0.522 380 P HA 0.052 nan 4.420 nan 0.000 0.231 380 P C 0.673 177.978 177.300 0.008 0.000 1.158 380 P CA 0.748 63.849 63.100 0.002 0.000 0.763 380 P CB -0.036 31.662 31.700 -0.004 0.000 0.805 381 N N -1.710 117.000 118.700 0.016 0.000 2.214 381 N HA 0.036 4.776 4.740 0.000 0.000 0.214 381 N C -0.407 175.127 175.510 0.039 0.000 1.132 381 N CA 0.161 53.225 53.050 0.023 0.000 0.856 381 N CB 0.033 38.533 38.487 0.021 0.000 1.020 381 N HN -0.120 nan 8.380 nan 0.000 0.509 382 T N -0.469 114.107 114.554 0.036 0.000 2.902 382 T HA 0.445 4.795 4.350 0.000 0.000 0.283 382 T C -0.471 174.253 174.700 0.040 0.000 1.009 382 T CA -0.220 61.906 62.100 0.043 0.000 1.051 382 T CB 1.655 70.544 68.868 0.035 0.000 0.999 382 T HN -0.096 nan 8.240 nan 0.000 0.474 383 T N 2.075 116.652 114.554 0.038 0.000 2.841 383 T HA 0.483 4.833 4.350 0.000 0.000 0.285 383 T C -0.564 174.088 174.700 -0.080 0.000 0.991 383 T CA -0.509 61.570 62.100 -0.035 0.000 0.966 383 T CB 1.208 70.034 68.868 -0.070 0.000 0.962 383 T HN 0.326 nan 8.240 nan 0.000 0.438 384 V N 5.127 124.976 119.914 -0.108 0.000 2.350 384 V HA 0.390 4.510 4.120 0.000 0.000 0.276 384 V C -0.082 175.921 176.094 -0.151 0.000 1.028 384 V CA -0.921 61.323 62.300 -0.093 0.000 0.860 384 V CB 0.992 32.771 31.823 -0.074 0.000 0.990 384 V HN 0.725 nan 8.190 nan 0.000 0.453 385 I N 4.604 125.100 120.570 -0.122 0.000 2.312 385 I HA 0.486 4.656 4.170 0.000 0.000 0.291 385 I C 0.603 176.744 176.117 0.040 0.000 1.031 385 I CA -0.064 61.183 61.300 -0.087 0.000 1.293 385 I CB 1.003 38.887 38.000 -0.193 0.000 1.403 385 I HN 0.664 nan 8.210 nan 0.000 0.484 386 A N 5.882 128.786 122.820 0.140 0.000 2.273 386 A HA 0.512 4.832 4.320 0.000 0.000 0.315 386 A C 0.050 177.954 177.584 0.533 0.000 1.256 386 A CA -0.578 51.610 52.037 0.252 0.000 0.851 386 A CB 0.666 19.752 19.000 0.144 0.000 1.172 386 A HN 0.658 nan 8.150 nan 0.000 0.508 387 E N 1.787 122.223 120.200 0.394 0.000 2.373 387 E HA 0.340 4.690 4.350 0.000 0.000 0.263 387 E C 0.110 176.787 176.600 0.128 0.000 1.073 387 E CA 0.136 56.756 56.400 0.365 0.000 0.894 387 E CB 0.522 30.342 29.700 0.199 0.000 1.008 387 E HN 0.551 nan 8.360 nan 0.000 0.420 388 T N 2.759 117.263 114.554 -0.084 0.000 2.905 388 T HA 0.465 4.815 4.350 0.000 0.000 0.299 388 T C 0.274 174.589 174.700 -0.642 0.000 1.024 388 T CA 0.927 62.483 62.100 -0.906 0.000 1.151 388 T CB -0.111 68.428 68.868 -0.549 0.000 0.987 388 T HN 0.738 nan 8.240 nan 0.000 0.535 389 G N 3.061 111.386 108.800 -0.792 0.000 2.293 389 G HA2 -0.060 3.900 3.960 0.000 0.000 0.282 389 G HA3 -0.060 3.900 3.960 0.000 0.000 0.282 389 G C 0.194 175.062 174.900 -0.052 0.000 1.299 389 G CA -0.110 44.825 45.100 -0.276 0.000 1.018 389 G HN 0.522 nan 8.290 nan 0.000 0.478 390 D N -0.165 120.284 120.400 0.082 0.000 2.310 390 D HA 0.035 4.675 4.640 0.000 0.000 0.212 390 D C 2.444 178.900 176.300 0.260 0.000 0.965 390 D CA 1.761 55.897 54.000 0.225 0.000 0.879 390 D CB -0.028 40.843 40.800 0.118 0.000 0.921 390 D HN 0.268 nan 8.370 nan 0.000 0.510 391 S N -0.439 115.362 115.700 0.167 0.000 2.419 391 S HA -0.137 4.333 4.470 0.000 0.000 0.233 391 S C 1.401 176.205 174.600 0.340 0.000 1.016 391 S CA 0.404 58.725 58.200 0.201 0.000 0.974 391 S CB -0.228 63.068 63.200 0.160 0.000 0.786 391 S HN 0.451 nan 8.310 nan 0.000 0.492 392 W N 1.350 122.702 121.300 0.087 0.000 2.317 392 W HA -0.075 4.585 4.660 0.000 0.000 0.318 392 W C 1.798 178.247 176.519 -0.116 0.000 1.227 392 W CA 0.553 57.847 57.345 -0.085 0.000 1.269 392 W CB -1.350 27.785 29.460 -0.543 0.000 1.155 392 W HN 0.345 nan 8.180 nan 0.000 0.484 393 F N 0.092 120.231 119.950 0.316 0.000 2.234 393 F HA -0.132 4.395 4.527 0.000 0.000 0.296 393 F C 2.229 178.134 175.800 0.174 0.000 1.089 393 F CA 1.149 59.273 58.000 0.207 0.000 1.343 393 F CB -1.181 37.866 39.000 0.078 0.000 1.040 393 F HN -0.186 nan 8.300 nan 0.000 0.498 394 N N 0.761 119.645 118.700 0.307 0.000 2.069 394 N HA -0.180 4.560 4.740 0.000 0.000 0.191 394 N C 2.075 177.682 175.510 0.161 0.000 1.031 394 N CA 1.560 54.721 53.050 0.184 0.000 0.852 394 N CB -0.748 37.811 38.487 0.120 0.000 1.018 394 N HN 0.282 nan 8.380 nan 0.000 0.423 395 A N 0.770 123.698 122.820 0.180 0.000 1.933 395 A HA -0.183 4.137 4.320 0.000 0.000 0.218 395 A C 2.206 179.889 177.584 0.165 0.000 1.175 395 A CA 1.550 53.665 52.037 0.129 0.000 0.628 395 A CB -0.628 18.427 19.000 0.091 0.000 0.814 395 A HN 0.261 nan 8.150 nan 0.000 0.444 396 Q N -0.026 119.924 119.800 0.251 0.000 2.226 396 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 396 Q C 1.867 178.067 176.000 0.333 0.000 0.975 396 Q CA 1.526 57.487 55.803 0.263 0.000 0.866 396 Q CB -0.249 28.651 28.738 0.270 0.000 0.915 396 Q HN 0.673 nan 8.270 nan 0.000 0.440 397 R N -1.054 119.615 120.500 0.282 0.000 2.313 397 R HA 0.188 4.528 4.340 0.000 0.000 0.199 397 R C -0.008 176.410 176.300 0.195 0.000 0.958 397 R CA -0.004 56.239 56.100 0.239 0.000 1.047 397 R CB 0.132 30.509 30.300 0.129 0.000 0.955 397 R HN 0.270 nan 8.270 nan 0.000 0.481 398 M N 1.232 120.939 119.600 0.177 0.000 2.180 398 M HA 0.152 4.632 4.480 0.000 0.000 0.358 398 M C -0.044 176.347 176.300 0.152 0.000 1.233 398 M CA -0.518 54.854 55.300 0.120 0.000 1.114 398 M CB 1.350 33.987 32.600 0.063 0.000 1.594 398 M HN -0.323 nan 8.290 nan 0.000 0.467 399 K N 3.776 124.256 120.400 0.134 0.000 2.339 399 K HA 0.390 4.710 4.320 0.000 0.000 0.286 399 K C -1.394 175.254 176.600 0.081 0.000 1.050 399 K CA 0.071 56.443 56.287 0.142 0.000 0.956 399 K CB 0.365 32.944 32.500 0.131 0.000 0.990 399 K HN 0.619 nan 8.250 nan 0.000 0.475 400 L N 7.759 129.019 121.223 0.062 0.000 2.272 400 L HA 0.427 4.767 4.340 0.000 0.000 0.289 400 L C -1.997 174.876 176.870 0.005 0.000 1.032 400 L CA -2.491 52.359 54.840 0.016 0.000 0.810 400 L CB 1.379 43.428 42.059 -0.016 0.000 1.205 400 L HN 0.588 nan 8.230 nan 0.000 0.422 401 P HA 0.016 nan 4.420 nan 0.000 0.267 401 P C -0.739 176.546 177.300 -0.024 0.000 1.200 401 P CA -0.326 62.772 63.100 -0.003 0.000 0.772 401 P CB 0.340 32.041 31.700 0.002 0.000 0.855 402 N N 1.412 120.090 118.700 -0.037 0.000 2.411 402 N HA 0.239 4.979 4.740 0.000 0.000 0.261 402 N C 1.577 177.061 175.510 -0.044 0.000 1.248 402 N CA 1.760 54.774 53.050 -0.060 0.000 0.885 402 N CB -0.293 38.151 38.487 -0.072 0.000 1.062 402 N HN 0.742 nan 8.380 nan 0.000 0.471 403 G N 0.224 108.997 108.800 -0.046 0.000 2.284 403 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 403 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 403 G C 0.229 175.123 174.900 -0.010 0.000 1.009 403 G CA 0.047 45.131 45.100 -0.027 0.000 0.625 403 G HN 0.889 nan 8.290 nan 0.000 0.501 404 A N 1.164 123.977 122.820 -0.012 0.000 2.425 404 A HA 0.688 5.008 4.320 0.000 0.000 0.249 404 A C 0.589 178.170 177.584 -0.005 0.000 1.084 404 A CA 0.318 52.353 52.037 -0.003 0.000 0.781 404 A CB 0.327 19.323 19.000 -0.006 0.000 1.019 404 A HN 0.413 nan 8.150 nan 0.000 0.490 405 R N 1.063 121.563 120.500 -0.000 0.000 2.711 405 R HA 0.616 4.956 4.340 0.000 0.000 0.284 405 R C -1.352 174.904 176.300 -0.072 0.000 0.968 405 R CA -0.725 55.374 56.100 -0.002 0.000 0.924 405 R CB 1.596 31.925 30.300 0.049 0.000 1.162 405 R HN 0.419 nan 8.270 nan 0.000 0.465 406 V N 2.394 122.239 119.914 -0.117 0.000 2.495 406 V HA 0.301 4.421 4.120 0.000 0.000 0.298 406 V C -0.200 175.735 176.094 -0.265 0.000 1.031 406 V CA -0.819 61.325 62.300 -0.261 0.000 0.871 406 V CB 2.143 33.722 31.823 -0.405 0.000 0.988 406 V HN 0.524 nan 8.190 nan 0.000 0.432 407 E N 3.408 123.456 120.200 -0.253 0.000 2.133 407 E HA 0.486 4.836 4.350 0.000 0.000 0.274 407 E C -1.553 175.019 176.600 -0.047 0.000 0.930 407 E CA -0.392 55.963 56.400 -0.074 0.000 0.770 407 E CB 1.992 31.706 29.700 0.024 0.000 1.104 407 E HN 0.526 nan 8.360 nan 0.000 0.403 408 Y N 0.432 120.707 120.300 -0.041 0.000 2.468 408 Y HA 0.224 4.774 4.550 0.000 0.000 0.342 408 Y C 0.765 176.419 175.900 -0.410 0.000 1.021 408 Y CA -0.902 57.075 58.100 -0.206 0.000 1.079 408 Y CB 1.726 39.943 38.460 -0.405 0.000 1.226 408 Y HN 0.415 nan 8.280 nan 0.000 0.460 409 E N 3.361 123.301 120.200 -0.435 0.000 3.269 409 E HA 0.196 4.546 4.350 0.000 0.000 0.221 409 E C 0.215 176.710 176.600 -0.176 0.000 1.113 409 E CA 0.057 56.094 56.400 -0.605 0.000 1.385 409 E CB 0.120 28.933 29.700 -1.478 0.000 1.345 409 E HN 0.822 nan 8.360 nan 0.000 0.435 410 M N 0.377 119.827 119.600 -0.250 0.000 2.562 410 M HA -0.087 4.393 4.480 0.000 0.000 0.257 410 M C 1.901 178.152 176.300 -0.082 0.000 1.099 410 M CA 0.895 55.998 55.300 -0.329 0.000 1.099 410 M CB 0.261 32.308 32.600 -0.923 0.000 1.427 410 M HN 0.154 nan 8.290 nan 0.000 0.489 411 Q N -0.026 119.755 119.800 -0.031 0.000 2.200 411 Q HA -0.088 4.252 4.340 0.000 0.000 0.197 411 Q C 1.795 177.906 176.000 0.185 0.000 0.953 411 Q CA 1.408 57.240 55.803 0.049 0.000 0.851 411 Q CB -0.267 28.503 28.738 0.052 0.000 0.938 411 Q HN 0.618 nan 8.270 nan 0.000 0.488 412 W N 0.585 121.875 121.300 -0.016 0.000 2.444 412 W HA 0.087 4.747 4.660 0.000 0.000 0.308 412 W C 0.552 177.119 176.519 0.080 0.000 1.183 412 W CA 1.484 58.855 57.345 0.045 0.000 1.340 412 W CB -0.050 29.453 29.460 0.070 0.000 1.138 412 W HN 0.376 nan 8.180 nan 0.000 0.510 413 G N 1.356 110.280 108.800 0.207 0.000 2.314 413 G HA2 -0.324 3.636 3.960 0.000 0.000 0.292 413 G HA3 -0.324 3.636 3.960 0.000 0.000 0.292 413 G C -0.213 174.716 174.900 0.049 0.000 1.059 413 G CA 0.361 45.570 45.100 0.182 0.000 0.982 413 G HN 0.576 nan 8.290 nan 0.000 0.505 414 H N 0.942 120.023 119.070 0.019 0.000 2.846 414 H HA 0.372 4.928 4.556 0.000 0.000 0.278 414 H C 1.442 176.807 175.328 0.060 0.000 1.117 414 H CA -0.197 55.876 56.048 0.041 0.000 1.406 414 H CB 0.045 29.998 29.762 0.317 0.000 1.445 414 H HN 0.638 nan 8.280 nan 0.000 0.469 415 I N 1.248 121.810 120.570 -0.013 0.000 2.752 415 I HA 0.208 4.379 4.170 0.000 0.000 0.287 415 I C 1.192 177.439 176.117 0.217 0.000 1.188 415 I CA 0.869 62.199 61.300 0.050 0.000 1.427 415 I CB 0.559 38.497 38.000 -0.103 0.000 1.365 415 I HN 0.745 nan 8.210 nan 0.000 0.585 416 G N 4.640 113.553 108.800 0.189 0.000 2.258 416 G HA2 -0.340 3.620 3.960 0.000 0.000 0.233 416 G HA3 -0.340 3.620 3.960 0.000 0.000 0.233 416 G C 0.411 175.349 174.900 0.064 0.000 1.006 416 G CA 0.481 45.679 45.100 0.164 0.000 0.620 416 G HN 1.093 nan 8.290 nan 0.000 0.511 417 W N 2.888 124.059 121.300 -0.216 0.000 2.318 417 W HA -0.162 4.498 4.660 0.000 0.000 0.313 417 W C 2.606 178.967 176.519 -0.263 0.000 1.221 417 W CA 3.688 60.637 57.345 -0.661 0.000 1.266 417 W CB -0.603 28.472 29.460 -0.641 0.000 1.150 417 W HN 0.725 nan 8.180 nan 0.000 0.496 418 S N 0.009 115.481 115.700 -0.379 0.000 2.400 418 S HA -0.240 4.231 4.470 0.000 0.000 0.232 418 S C 1.700 176.013 174.600 -0.478 0.000 1.025 418 S CA 1.807 59.561 58.200 -0.744 0.000 0.993 418 S CB -1.145 61.969 63.200 -0.143 0.000 0.808 418 S HN 0.214 nan 8.310 nan 0.000 0.478 419 V N 3.603 123.384 119.914 -0.223 0.000 2.244 419 V HA -0.035 4.085 4.120 0.000 0.000 0.244 419 V C -0.091 175.950 176.094 -0.088 0.000 1.042 419 V CA 1.816 64.062 62.300 -0.090 0.000 1.006 419 V CB -1.612 30.184 31.823 -0.044 0.000 0.641 419 V HN 0.430 nan 8.190 nan 0.000 0.446 420 P HA -0.090 nan 4.420 nan 0.000 0.219 420 P C 1.560 178.835 177.300 -0.041 0.000 1.150 420 P CA 1.935 65.045 63.100 0.018 0.000 0.814 420 P CB 0.002 31.752 31.700 0.083 0.000 0.787 421 A N 0.867 123.493 122.820 -0.322 0.000 1.902 421 A HA -0.045 4.275 4.320 0.000 0.000 0.217 421 A C 2.500 179.955 177.584 -0.215 0.000 1.181 421 A CA 2.078 53.881 52.037 -0.390 0.000 0.623 421 A CB -1.505 16.836 19.000 -1.099 0.000 0.818 421 A HN 0.225 nan 8.150 nan 0.000 0.443 422 A N -1.068 121.611 122.820 -0.236 0.000 1.930 422 A HA 0.005 4.325 4.320 0.000 0.000 0.217 422 A C 2.000 179.639 177.584 0.091 0.000 1.175 422 A CA 1.561 53.555 52.037 -0.071 0.000 0.627 422 A CB -0.698 18.257 19.000 -0.075 0.000 0.815 422 A HN 0.698 nan 8.150 nan 0.000 0.443 423 F N 1.340 121.268 119.950 -0.037 0.000 2.046 423 F HA -0.072 4.455 4.527 0.000 0.000 0.297 423 F C 2.297 178.138 175.800 0.069 0.000 1.123 423 F CA 1.701 59.710 58.000 0.015 0.000 1.199 423 F CB -0.963 38.032 39.000 -0.008 0.000 0.972 423 F HN 0.177 nan 8.300 nan 0.000 0.474 424 G N -1.374 107.292 108.800 -0.224 0.000 2.440 424 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 424 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 424 G C 1.663 176.562 174.900 -0.001 0.000 1.154 424 G CA 0.985 45.931 45.100 -0.256 0.000 0.767 424 G HN 0.529 nan 8.290 nan 0.000 0.552 425 Y N 1.865 122.109 120.300 -0.093 0.000 2.145 425 Y HA 0.000 4.550 4.550 0.000 0.000 0.286 425 Y C 2.961 178.800 175.900 -0.101 0.000 1.145 425 Y CA 1.570 59.620 58.100 -0.084 0.000 1.148 425 Y CB -0.275 38.147 38.460 -0.064 0.000 0.981 425 Y HN 0.247 nan 8.280 nan 0.000 0.507 426 A N -0.938 121.932 122.820 0.083 0.000 1.972 426 A HA -0.141 4.179 4.320 0.000 0.000 0.219 426 A C 2.281 179.797 177.584 -0.114 0.000 1.169 426 A CA 1.795 53.844 52.037 0.020 0.000 0.635 426 A CB -1.219 17.826 19.000 0.076 0.000 0.810 426 A HN 0.347 nan 8.150 nan 0.000 0.446 427 V N -0.508 119.283 119.914 -0.205 0.000 2.515 427 V HA -0.127 3.993 4.120 0.000 0.000 0.250 427 V C 2.601 178.533 176.094 -0.271 0.000 1.058 427 V CA 1.897 64.024 62.300 -0.287 0.000 1.064 427 V CB -0.885 30.680 31.823 -0.430 0.000 0.675 427 V HN 0.619 nan 8.190 nan 0.000 0.461 428 G N -1.052 107.579 108.800 -0.282 0.000 2.683 428 G HA2 0.280 4.240 3.960 0.000 0.000 0.213 428 G HA3 0.280 4.240 3.960 0.000 0.000 0.213 428 G C 0.707 175.347 174.900 -0.433 0.000 1.142 428 G CA 0.748 45.537 45.100 -0.518 0.000 0.793 428 G HN 0.627 nan 8.290 nan 0.000 0.534 429 A N 0.481 123.060 122.820 -0.402 0.000 3.308 429 A HA 0.635 4.955 4.320 0.000 0.000 0.275 429 A C -1.594 175.903 177.584 -0.146 0.000 0.950 429 A CA -0.709 51.138 52.037 -0.315 0.000 0.987 429 A CB 0.955 19.649 19.000 -0.511 0.000 1.146 429 A HN 0.042 nan 8.150 nan 0.000 0.488 430 P HA -0.164 nan 4.420 nan 0.000 0.222 430 P C 1.300 178.593 177.300 -0.012 0.000 1.147 430 P CA 1.209 64.288 63.100 -0.034 0.000 0.790 430 P CB 0.237 31.925 31.700 -0.019 0.000 0.780 431 E N 0.585 120.771 120.200 -0.023 0.000 2.418 431 E HA -0.100 4.250 4.350 0.000 0.000 0.197 431 E C 0.464 177.068 176.600 0.007 0.000 1.026 431 E CA 0.534 56.929 56.400 -0.009 0.000 0.862 431 E CB -0.255 29.434 29.700 -0.018 0.000 0.799 431 E HN 0.281 nan 8.360 nan 0.000 0.518 432 R N 0.915 121.426 120.500 0.017 0.000 2.532 432 R HA 0.353 4.693 4.340 0.000 0.000 0.272 432 R C 0.276 176.613 176.300 0.062 0.000 1.032 432 R CA -0.796 55.333 56.100 0.049 0.000 1.089 432 R CB 1.147 31.502 30.300 0.092 0.000 1.098 432 R HN -0.030 nan 8.270 nan 0.000 0.526 433 R N 2.269 122.806 120.500 0.062 0.000 2.291 433 R HA 0.039 4.379 4.340 0.000 0.000 0.333 433 R C -0.908 175.440 176.300 0.080 0.000 1.082 433 R CA -0.068 56.071 56.100 0.064 0.000 0.948 433 R CB 0.145 30.479 30.300 0.057 0.000 1.009 433 R HN 0.479 nan 8.270 nan 0.000 0.460 434 N N 6.085 124.836 118.700 0.085 0.000 2.437 434 N HA 0.254 4.994 4.740 0.000 0.000 0.259 434 N C -0.640 174.908 175.510 0.064 0.000 0.983 434 N CA -0.220 52.883 53.050 0.088 0.000 0.937 434 N CB 1.460 40.025 38.487 0.130 0.000 1.122 434 N HN 0.516 nan 8.380 nan 0.000 0.499 435 I N 2.167 122.771 120.570 0.058 0.000 2.404 435 I HA 0.300 4.470 4.170 0.000 0.000 0.293 435 I C -0.471 175.691 176.117 0.075 0.000 0.992 435 I CA -1.000 60.362 61.300 0.104 0.000 1.149 435 I CB 1.845 39.958 38.000 0.188 0.000 1.315 435 I HN 0.172 nan 8.210 nan 0.000 0.446 436 L N 7.546 128.826 121.223 0.094 0.000 2.325 436 L HA 0.547 4.887 4.340 0.000 0.000 0.281 436 L C -0.962 176.005 176.870 0.161 0.000 1.004 436 L CA -0.185 54.700 54.840 0.074 0.000 0.823 436 L CB 1.386 43.465 42.059 0.033 0.000 1.236 436 L HN 0.573 nan 8.230 nan 0.000 0.415 437 M N 6.198 125.886 119.600 0.146 0.000 2.047 437 M HA 0.465 4.945 4.480 0.000 0.000 0.342 437 M C -1.385 174.987 176.300 0.119 0.000 1.058 437 M CA -0.476 54.920 55.300 0.160 0.000 0.991 437 M CB 1.465 34.140 32.600 0.124 0.000 1.474 437 M HN 0.527 nan 8.290 nan 0.000 0.419 438 V N 3.806 123.772 119.914 0.085 0.000 2.709 438 V HA 0.849 4.969 4.120 0.000 0.000 0.308 438 V C -0.032 176.060 176.094 -0.003 0.000 1.062 438 V CA -0.337 62.005 62.300 0.070 0.000 0.901 438 V CB 2.168 34.062 31.823 0.119 0.000 1.003 438 V HN 0.862 nan 8.190 nan 0.000 0.425 439 G N 3.502 112.303 108.800 0.001 0.000 2.539 439 G HA2 0.299 4.259 3.960 0.000 0.000 0.258 439 G HA3 0.299 4.259 3.960 0.000 0.000 0.258 439 G C 0.647 175.484 174.900 -0.104 0.000 1.202 439 G CA 0.416 45.486 45.100 -0.050 0.000 0.851 439 G HN 0.955 nan 8.290 nan 0.000 0.556 440 D N 0.515 120.788 120.400 -0.212 0.000 2.117 440 D HA -0.126 4.514 4.640 0.000 0.000 0.197 440 D C 2.243 178.484 176.300 -0.098 0.000 0.987 440 D CA 1.516 55.296 54.000 -0.367 0.000 0.829 440 D CB -1.046 39.520 40.800 -0.391 0.000 0.961 440 D HN 0.483 nan 8.370 nan 0.000 0.460 441 G N 0.138 108.966 108.800 0.046 0.000 2.440 441 G HA2 -0.267 3.694 3.960 0.000 0.000 0.218 441 G HA3 -0.267 3.694 3.960 0.000 0.000 0.218 441 G C 1.872 176.875 174.900 0.173 0.000 1.154 441 G CA 1.269 46.514 45.100 0.242 0.000 0.767 441 G HN 0.386 nan 8.290 nan 0.000 0.552 442 S N 0.104 115.862 115.700 0.097 0.000 2.371 442 S HA -0.028 4.442 4.470 0.000 0.000 0.224 442 S C 1.870 176.539 174.600 0.114 0.000 1.029 442 S CA 0.735 58.982 58.200 0.078 0.000 0.978 442 S CB -0.354 62.885 63.200 0.066 0.000 0.833 442 S HN 0.373 nan 8.310 nan 0.000 0.466 443 F N 2.684 122.607 119.950 -0.045 0.000 2.154 443 F HA -0.183 4.344 4.527 0.000 0.000 0.301 443 F C 2.305 178.119 175.800 0.023 0.000 1.087 443 F CA 1.490 59.475 58.000 -0.025 0.000 1.274 443 F CB -0.389 38.539 39.000 -0.118 0.000 1.009 443 F HN 0.214 nan 8.300 nan 0.000 0.485 444 Q N -0.324 119.462 119.800 -0.022 0.000 2.291 444 Q HA -0.174 4.167 4.340 0.000 0.000 0.206 444 Q C 2.080 178.135 176.000 0.091 0.000 0.976 444 Q CA 1.262 56.993 55.803 -0.121 0.000 0.875 444 Q CB -0.229 28.335 28.738 -0.290 0.000 0.927 444 Q HN 0.420 nan 8.270 nan 0.000 0.450 445 L N -0.281 120.990 121.223 0.080 0.000 2.156 445 L HA -0.098 4.242 4.340 0.000 0.000 0.208 445 L C 1.959 178.902 176.870 0.122 0.000 1.095 445 L CA 1.709 56.631 54.840 0.136 0.000 0.770 445 L CB 0.000 42.161 42.059 0.170 0.000 0.914 445 L HN 0.272 nan 8.230 nan 0.000 0.439 446 T N -5.886 108.685 114.554 0.028 0.000 3.262 446 T HA 0.368 4.718 4.350 0.000 0.000 0.300 446 T C 1.486 176.094 174.700 -0.153 0.000 0.959 446 T CA 0.210 62.307 62.100 -0.005 0.000 0.936 446 T CB 0.122 69.011 68.868 0.035 0.000 1.169 446 T HN 0.052 nan 8.240 nan 0.000 0.532 447 A N 2.903 125.556 122.820 -0.279 0.000 1.971 447 A HA -0.258 4.062 4.320 0.000 0.000 0.222 447 A C 2.484 179.964 177.584 -0.173 0.000 1.182 447 A CA 2.100 53.805 52.037 -0.553 0.000 0.649 447 A CB -0.693 18.123 19.000 -0.306 0.000 0.818 447 A HN 0.724 nan 8.150 nan 0.000 0.458 448 Q N -0.619 119.135 119.800 -0.077 0.000 2.297 448 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 448 Q C 1.300 177.016 176.000 -0.474 0.000 0.981 448 Q CA 1.816 57.465 55.803 -0.257 0.000 0.876 448 Q CB -0.493 28.179 28.738 -0.111 0.000 0.921 448 Q HN 0.605 nan 8.270 nan 0.000 0.446 449 E N 0.857 120.869 120.200 -0.313 0.000 2.409 449 E HA -0.026 4.324 4.350 0.000 0.000 0.198 449 E C 1.833 178.184 176.600 -0.414 0.000 1.024 449 E CA 0.320 56.499 56.400 -0.368 0.000 0.861 449 E CB -0.079 29.477 29.700 -0.240 0.000 0.788 449 E HN 0.228 nan 8.360 nan 0.000 0.521 450 V N 0.236 119.965 119.914 -0.309 0.000 2.490 450 V HA -0.277 3.843 4.120 0.000 0.000 0.250 450 V C 2.216 178.131 176.094 -0.298 0.000 1.061 450 V CA 1.633 63.846 62.300 -0.144 0.000 1.064 450 V CB -0.753 31.191 31.823 0.201 0.000 0.670 450 V HN 0.389 nan 8.190 nan 0.000 0.461 451 A N -0.643 121.726 122.820 -0.753 0.000 1.978 451 A HA -0.235 4.085 4.320 0.000 0.000 0.220 451 A C 2.177 179.566 177.584 -0.324 0.000 1.170 451 A CA 1.510 53.186 52.037 -0.600 0.000 0.636 451 A CB -0.329 18.162 19.000 -0.849 0.000 0.810 451 A HN 0.551 nan 8.150 nan 0.000 0.448 452 Q N -0.747 118.782 119.800 -0.452 0.000 2.172 452 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 452 Q C 2.091 177.935 176.000 -0.260 0.000 0.964 452 Q CA 1.251 56.763 55.803 -0.484 0.000 0.855 452 Q CB -0.465 27.641 28.738 -1.054 0.000 0.918 452 Q HN 0.795 nan 8.270 nan 0.000 0.444 453 M N -0.077 119.408 119.600 -0.191 0.000 2.117 453 M HA -0.149 4.331 4.480 0.000 0.000 0.262 453 M C 2.245 178.606 176.300 0.102 0.000 1.065 453 M CA 1.167 56.547 55.300 0.132 0.000 1.114 453 M CB -0.377 32.309 32.600 0.142 0.000 1.361 453 M HN -0.042 nan 8.290 nan 0.000 0.408 454 V N 0.169 120.110 119.914 0.046 0.000 2.343 454 V HA -0.274 3.846 4.120 0.000 0.000 0.247 454 V C 2.406 178.541 176.094 0.069 0.000 1.051 454 V CA 1.965 64.308 62.300 0.072 0.000 1.036 454 V CB -0.867 31.012 31.823 0.092 0.000 0.654 454 V HN 0.472 nan 8.190 nan 0.000 0.451 455 R N 0.047 120.573 120.500 0.043 0.000 2.083 455 R HA -0.113 4.227 4.340 0.000 0.000 0.237 455 R C 1.822 178.178 176.300 0.092 0.000 1.137 455 R CA 1.606 57.741 56.100 0.058 0.000 0.951 455 R CB -0.163 30.157 30.300 0.034 0.000 0.851 455 R HN 0.458 nan 8.270 nan 0.000 0.434 456 L N 1.005 122.309 121.223 0.135 0.000 2.653 456 L HA 0.176 4.516 4.340 0.000 0.000 0.231 456 L C -0.106 176.834 176.870 0.117 0.000 1.153 456 L CA 0.044 54.971 54.840 0.144 0.000 0.933 456 L CB 0.042 42.227 42.059 0.211 0.000 1.175 456 L HN 0.174 nan 8.230 nan 0.000 0.473 457 K N 0.884 121.346 120.400 0.103 0.000 3.148 457 K HA -0.170 4.150 4.320 0.000 0.000 0.267 457 K C -0.541 176.110 176.600 0.085 0.000 0.996 457 K CA 0.484 56.822 56.287 0.084 0.000 0.737 457 K CB -1.760 30.780 32.500 0.067 0.000 1.308 457 K HN 0.321 nan 8.250 nan 0.000 0.470 458 L N 0.562 121.850 121.223 0.108 0.000 2.275 458 L HA 0.285 4.625 4.340 0.000 0.000 0.288 458 L C -1.658 175.264 176.870 0.087 0.000 1.046 458 L CA -2.282 52.618 54.840 0.100 0.000 0.805 458 L CB 0.839 42.981 42.059 0.138 0.000 1.193 458 L HN -0.126 nan 8.230 nan 0.000 0.426 459 P HA 0.068 nan 4.420 nan 0.000 0.226 459 P C -0.200 177.128 177.300 0.047 0.000 1.758 459 P CA -0.111 63.019 63.100 0.051 0.000 0.896 459 P CB -0.084 31.642 31.700 0.042 0.000 1.784 460 V N 1.517 121.467 119.914 0.060 0.000 2.585 460 V HA 0.025 4.145 4.120 0.000 0.000 0.296 460 V C 0.987 177.082 176.094 0.002 0.000 1.035 460 V CA 0.089 62.419 62.300 0.050 0.000 1.084 460 V CB 0.266 32.136 31.823 0.079 0.000 0.953 460 V HN 0.182 nan 8.190 nan 0.000 0.483 461 I N 6.285 126.836 120.570 -0.032 0.000 2.312 461 I HA 0.377 4.547 4.170 0.000 0.000 0.291 461 I C -0.155 175.822 176.117 -0.234 0.000 1.031 461 I CA -0.004 61.202 61.300 -0.157 0.000 1.293 461 I CB 0.752 38.655 38.000 -0.162 0.000 1.403 461 I HN 0.440 nan 8.210 nan 0.000 0.484 462 I N 6.605 126.996 120.570 -0.298 0.000 2.330 462 I HA 0.274 4.444 4.170 0.000 0.000 0.289 462 I C -0.751 175.123 176.117 -0.405 0.000 1.001 462 I CA -0.458 60.706 61.300 -0.226 0.000 1.193 462 I CB 0.882 38.829 38.000 -0.089 0.000 1.345 462 I HN 0.356 nan 8.210 nan 0.000 0.461 463 F N 6.720 126.645 119.950 -0.042 0.000 2.335 463 F HA 0.239 4.766 4.527 0.000 0.000 0.365 463 F C 0.165 175.888 175.800 -0.128 0.000 1.122 463 F CA -0.514 57.446 58.000 -0.066 0.000 1.151 463 F CB 0.697 39.677 39.000 -0.033 0.000 1.282 463 F HN 0.303 nan 8.300 nan 0.000 0.513 464 L N 6.200 127.359 121.223 -0.107 0.000 2.295 464 L HA 0.336 4.676 4.340 0.000 0.000 0.288 464 L C -0.498 176.224 176.870 -0.246 0.000 1.079 464 L CA -0.330 54.332 54.840 -0.297 0.000 0.830 464 L CB 0.094 41.819 42.059 -0.557 0.000 1.200 464 L HN 0.341 nan 8.230 nan 0.000 0.438 465 I N 5.278 125.739 120.570 -0.181 0.000 2.329 465 I HA 0.088 4.258 4.170 0.000 0.000 0.295 465 I C 0.608 176.592 176.117 -0.222 0.000 1.109 465 I CA -0.063 61.152 61.300 -0.141 0.000 1.297 465 I CB -0.240 37.726 38.000 -0.056 0.000 1.433 465 I HN 0.521 nan 8.210 nan 0.000 0.509 466 N N 6.515 125.043 118.700 -0.286 0.000 2.767 466 N HA 0.068 4.809 4.740 0.000 0.000 0.238 466 N C 0.419 175.867 175.510 -0.103 0.000 1.083 466 N CA -0.203 52.679 53.050 -0.280 0.000 0.964 466 N CB 0.153 38.344 38.487 -0.492 0.000 1.252 466 N HN 0.448 nan 8.380 nan 0.000 0.512 467 N N 2.674 121.365 118.700 -0.014 0.000 2.273 467 N HA -0.008 4.732 4.740 0.000 0.000 0.231 467 N C -0.437 175.162 175.510 0.149 0.000 1.134 467 N CA -0.576 52.513 53.050 0.064 0.000 0.856 467 N CB -0.566 37.944 38.487 0.038 0.000 1.068 467 N HN 0.314 nan 8.380 nan 0.000 0.510 468 Y N 0.540 120.828 120.300 -0.020 0.000 3.057 468 Y HA -0.026 4.524 4.550 0.000 0.000 0.192 468 Y C 0.353 176.221 175.900 -0.054 0.000 1.448 468 Y CA 0.769 58.863 58.100 -0.010 0.000 1.065 468 Y CB -1.308 37.165 38.460 0.021 0.000 1.369 468 Y HN 0.697 nan 8.280 nan 0.000 0.460 469 G N 0.491 109.226 108.800 -0.107 0.000 2.369 469 G HA2 0.182 4.142 3.960 0.000 0.000 0.295 469 G HA3 0.182 4.142 3.960 0.000 0.000 0.295 469 G C -1.464 173.389 174.900 -0.078 0.000 1.298 469 G CA -0.646 44.288 45.100 -0.276 0.000 0.940 469 G HN 0.263 nan 8.290 nan 0.000 0.536 470 Y N 1.989 122.251 120.300 -0.063 0.000 2.636 470 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 470 Y C 2.196 178.080 175.900 -0.026 0.000 1.286 470 Y CA -0.046 58.033 58.100 -0.035 0.000 1.688 470 Y CB -0.132 38.323 38.460 -0.008 0.000 1.662 470 Y HN 0.480 nan 8.280 nan 0.000 0.465 471 T N 1.648 116.269 114.554 0.112 0.000 2.746 471 T HA -0.207 4.143 4.350 0.000 0.000 0.267 471 T C 2.167 176.901 174.700 0.058 0.000 1.039 471 T CA 1.396 63.530 62.100 0.057 0.000 1.142 471 T CB -0.149 68.739 68.868 0.032 0.000 0.866 471 T HN 0.695 nan 8.240 nan 0.000 0.444 472 I N 0.664 121.270 120.570 0.060 0.000 2.264 472 I HA -0.199 3.971 4.170 0.000 0.000 0.248 472 I C 2.430 178.597 176.117 0.083 0.000 1.111 472 I CA 1.636 62.978 61.300 0.069 0.000 1.382 472 I CB -0.010 38.013 38.000 0.037 0.000 1.060 472 I HN 0.141 nan 8.210 nan 0.000 0.418 473 E N 0.097 120.351 120.200 0.089 0.000 2.072 473 E HA -0.144 4.206 4.350 0.000 0.000 0.190 473 E C 2.086 178.758 176.600 0.119 0.000 0.982 473 E CA 1.175 57.644 56.400 0.115 0.000 0.803 473 E CB -0.139 29.660 29.700 0.166 0.000 0.755 473 E HN 0.371 nan 8.360 nan 0.000 0.453 474 V N 0.548 120.518 119.914 0.092 0.000 2.469 474 V HA -0.251 3.869 4.120 0.000 0.000 0.251 474 V C 1.890 177.993 176.094 0.014 0.000 1.064 474 V CA 1.431 63.751 62.300 0.033 0.000 1.066 474 V CB -0.367 31.459 31.823 0.004 0.000 0.667 474 V HN 0.378 nan 8.190 nan 0.000 0.461 475 M N -1.651 117.963 119.600 0.023 0.000 2.556 475 M HA 0.186 4.666 4.480 0.000 0.000 0.245 475 M C 1.757 178.061 176.300 0.005 0.000 1.128 475 M CA 1.099 56.400 55.300 0.002 0.000 1.069 475 M CB -0.450 32.144 32.600 -0.011 0.000 1.469 475 M HN 0.309 nan 8.290 nan 0.000 0.494 476 I N -1.562 119.029 120.570 0.036 0.000 2.499 476 I HA -0.058 4.112 4.170 0.000 0.000 0.243 476 I C 0.418 176.607 176.117 0.120 0.000 1.085 476 I CA 0.561 61.880 61.300 0.031 0.000 1.422 476 I CB 0.270 38.289 38.000 0.032 0.000 1.165 476 I HN 0.228 nan 8.210 nan 0.000 0.440 477 H N 0.114 119.208 119.070 0.040 0.000 3.154 477 H HA 0.284 4.840 4.556 0.000 0.000 0.330 477 H C -1.572 173.837 175.328 0.136 0.000 1.033 477 H CA -0.827 55.262 56.048 0.069 0.000 1.393 477 H CB 1.024 30.828 29.762 0.069 0.000 1.951 477 H HN -0.075 nan 8.280 nan 0.000 0.466 478 D N 2.666 122.844 120.400 -0.369 0.000 2.225 478 D HA 0.641 5.281 4.640 0.000 0.000 0.249 478 D C 0.199 176.257 176.300 -0.403 0.000 1.052 478 D CA 0.853 54.696 54.000 -0.261 0.000 0.909 478 D CB 1.466 42.145 40.800 -0.201 0.000 1.186 478 D HN 0.862 nan 8.370 nan 0.000 0.431 479 G N 1.696 110.176 108.800 -0.534 0.000 2.506 479 G HA2 0.292 4.252 3.960 0.000 0.000 0.292 479 G HA3 0.292 4.252 3.960 0.000 0.000 0.292 479 G C -2.382 171.937 174.900 -0.967 0.000 1.425 479 G CA -0.857 43.677 45.100 -0.944 0.000 0.788 479 G HN 0.262 nan 8.290 nan 0.000 0.490 480 P HA -0.024 nan 4.420 nan 0.000 0.222 480 P C 1.132 178.241 177.300 -0.319 0.000 1.147 480 P CA 1.039 63.900 63.100 -0.399 0.000 0.790 480 P CB -0.146 31.423 31.700 -0.219 0.000 0.780 481 Y N -2.069 118.225 120.300 -0.010 0.000 2.632 481 Y HA 0.121 4.671 4.550 0.000 0.000 0.301 481 Y C 1.374 177.292 175.900 0.030 0.000 1.172 481 Y CA -0.020 58.095 58.100 0.024 0.000 1.328 481 Y CB -1.940 36.562 38.460 0.070 0.000 1.016 481 Y HN -0.085 nan 8.280 nan 0.000 0.529 482 N N 0.246 118.953 118.700 0.011 0.000 2.336 482 N HA -0.023 4.717 4.740 0.000 0.000 0.189 482 N C -0.658 174.628 175.510 -0.373 0.000 1.113 482 N CA 0.190 53.238 53.050 -0.004 0.000 0.858 482 N CB -0.117 38.390 38.487 0.034 0.000 0.970 482 N HN 0.342 nan 8.380 nan 0.000 0.471 483 N N 1.209 119.699 118.700 -0.350 0.000 2.498 483 N HA 0.310 5.050 4.740 0.000 0.000 0.287 483 N C 0.224 175.479 175.510 -0.425 0.000 1.097 483 N CA -0.281 52.510 53.050 -0.431 0.000 0.973 483 N CB 1.806 40.097 38.487 -0.328 0.000 1.153 483 N HN 0.174 nan 8.380 nan 0.000 0.472 484 I N -2.569 117.729 120.570 -0.452 0.000 3.108 484 I HA 0.594 4.765 4.170 0.000 0.000 0.312 484 I C -0.153 175.941 176.117 -0.039 0.000 1.095 484 I CA -1.266 59.883 61.300 -0.253 0.000 1.000 484 I CB 1.839 39.666 38.000 -0.287 0.000 1.229 484 I HN 0.064 nan 8.210 nan 0.000 0.454 485 K N 3.028 123.476 120.400 0.079 0.000 2.349 485 K HA 0.185 4.505 4.320 0.000 0.000 0.289 485 K C -0.401 176.347 176.600 0.246 0.000 1.064 485 K CA 0.107 56.519 56.287 0.210 0.000 0.947 485 K CB 0.188 32.835 32.500 0.245 0.000 1.007 485 K HN 0.673 nan 8.250 nan 0.000 0.478 486 N N 3.737 122.630 118.700 0.321 0.000 2.492 486 N HA 0.101 4.841 4.740 0.000 0.000 0.260 486 N C -1.080 174.539 175.510 0.182 0.000 1.215 486 N CA 0.026 53.197 53.050 0.202 0.000 0.923 486 N CB 0.349 38.860 38.487 0.040 0.000 1.092 486 N HN 0.348 nan 8.380 nan 0.000 0.448 487 W N 0.582 121.624 121.300 -0.430 0.000 2.655 487 W HA 0.250 4.911 4.660 0.000 0.000 0.358 487 W C -0.012 176.124 176.519 -0.639 0.000 1.100 487 W CA -0.867 56.108 57.345 -0.615 0.000 1.195 487 W CB 0.026 29.000 29.460 -0.810 0.000 1.403 487 W HN 0.447 nan 8.180 nan 0.000 0.589 488 D N 0.700 121.029 120.400 -0.118 0.000 2.558 488 D HA 0.047 4.688 4.640 0.000 0.000 0.221 488 D C 0.708 176.995 176.300 -0.022 0.000 1.143 488 D CA -0.106 53.866 54.000 -0.046 0.000 1.010 488 D CB -0.290 40.504 40.800 -0.010 0.000 1.068 488 D HN 0.166 nan 8.370 nan 0.000 0.511 489 Y N 1.953 122.346 120.300 0.154 0.000 2.165 489 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 489 Y C 2.532 178.455 175.900 0.039 0.000 1.155 489 Y CA 1.324 59.492 58.100 0.114 0.000 1.164 489 Y CB -0.626 37.786 38.460 -0.081 0.000 0.978 489 Y HN 0.469 nan 8.280 nan 0.000 0.513 490 A N 0.246 123.166 122.820 0.167 0.000 1.940 490 A HA -0.130 4.190 4.320 0.000 0.000 0.219 490 A C 2.554 180.176 177.584 0.062 0.000 1.176 490 A CA 1.775 53.872 52.037 0.100 0.000 0.631 490 A CB -1.467 17.600 19.000 0.111 0.000 0.814 490 A HN 0.480 nan 8.150 nan 0.000 0.446 491 G N -0.819 108.006 108.800 0.043 0.000 2.534 491 G HA2 0.001 3.961 3.960 0.000 0.000 0.217 491 G HA3 0.001 3.961 3.960 0.000 0.000 0.217 491 G C 1.313 176.172 174.900 -0.068 0.000 1.128 491 G CA 0.867 45.961 45.100 -0.010 0.000 0.784 491 G HN 0.431 nan 8.290 nan 0.000 0.542 492 L N 0.235 121.420 121.223 -0.062 0.000 2.191 492 L HA 0.061 4.401 4.340 0.000 0.000 0.212 492 L C 2.585 179.268 176.870 -0.312 0.000 1.103 492 L CA 1.235 55.938 54.840 -0.228 0.000 0.769 492 L CB -0.246 41.792 42.059 -0.036 0.000 0.908 492 L HN 0.084 nan 8.230 nan 0.000 0.438 493 M N -0.902 118.662 119.600 -0.059 0.000 2.086 493 M HA -0.152 4.328 4.480 0.000 0.000 0.261 493 M C 2.068 178.380 176.300 0.019 0.000 1.067 493 M CA 1.480 56.805 55.300 0.042 0.000 1.116 493 M CB -1.079 31.567 32.600 0.078 0.000 1.348 493 M HN 0.228 nan 8.290 nan 0.000 0.407 494 E N -0.210 119.980 120.200 -0.017 0.000 2.268 494 E HA -0.068 4.282 4.350 0.000 0.000 0.195 494 E C 2.251 178.833 176.600 -0.031 0.000 0.995 494 E CA 0.674 57.070 56.400 -0.007 0.000 0.836 494 E CB -0.269 29.425 29.700 -0.010 0.000 0.763 494 E HN 0.301 nan 8.360 nan 0.000 0.491 495 V N 0.644 120.484 119.914 -0.122 0.000 2.307 495 V HA -0.210 3.910 4.120 0.000 0.000 0.245 495 V C 1.932 178.016 176.094 -0.017 0.000 1.045 495 V CA 1.412 63.622 62.300 -0.150 0.000 1.024 495 V CB -0.502 31.120 31.823 -0.335 0.000 0.651 495 V HN 0.132 nan 8.190 nan 0.000 0.449 496 F N 0.661 120.633 119.950 0.038 0.000 2.407 496 F HA -0.010 4.517 4.527 0.000 0.000 0.299 496 F C 2.240 178.062 175.800 0.037 0.000 1.097 496 F CA 0.415 58.437 58.000 0.037 0.000 1.422 496 F CB -1.124 37.906 39.000 0.049 0.000 1.067 496 F HN 0.219 nan 8.300 nan 0.000 0.539 497 N N 0.359 119.177 118.700 0.196 0.000 2.106 497 N HA -0.068 4.672 4.740 0.000 0.000 0.188 497 N C 1.860 177.431 175.510 0.102 0.000 1.029 497 N CA 1.487 54.612 53.050 0.126 0.000 0.848 497 N CB -0.782 37.756 38.487 0.085 0.000 1.007 497 N HN 0.261 nan 8.380 nan 0.000 0.423 498 G N 1.235 110.085 108.800 0.082 0.000 2.273 498 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 498 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 498 G C -0.346 174.580 174.900 0.044 0.000 1.047 498 G CA -0.051 45.088 45.100 0.065 0.000 0.869 498 G HN 0.280 nan 8.290 nan 0.000 0.502 499 N N 0.435 119.156 118.700 0.034 0.000 2.454 499 N HA 0.394 5.134 4.740 0.000 0.000 0.260 499 N C 1.424 176.935 175.510 0.002 0.000 1.218 499 N CA 1.581 54.645 53.050 0.022 0.000 0.904 499 N CB 0.917 39.417 38.487 0.021 0.000 1.065 499 N HN 1.381 nan 8.380 nan 0.000 0.462 500 G N 0.258 109.054 108.800 -0.006 0.000 2.175 500 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 500 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 500 G C 0.545 175.407 174.900 -0.063 0.000 0.982 500 G CA 0.222 45.304 45.100 -0.029 0.000 0.641 500 G HN 0.869 nan 8.290 nan 0.000 0.527 501 G N -1.207 107.562 108.800 -0.052 0.000 2.782 501 G HA2 0.536 4.496 3.960 0.000 0.000 0.201 501 G HA3 0.536 4.496 3.960 0.000 0.000 0.201 501 G C 0.695 175.530 174.900 -0.109 0.000 1.374 501 G CA 0.146 45.178 45.100 -0.115 0.000 1.039 501 G HN 0.100 nan 8.290 nan 0.000 0.576 502 Y N 0.826 121.135 120.300 0.015 0.000 2.224 502 Y HA 0.022 4.572 4.550 0.000 0.000 0.289 502 Y C 1.666 177.576 175.900 0.017 0.000 1.146 502 Y CA 1.646 59.754 58.100 0.013 0.000 1.182 502 Y CB -0.017 38.450 38.460 0.012 0.000 0.983 502 Y HN 0.602 nan 8.280 nan 0.000 0.524 503 D N -2.070 118.431 120.400 0.168 0.000 3.124 503 D HA 0.543 5.183 4.640 0.000 0.000 0.238 503 D C -0.453 175.892 176.300 0.076 0.000 1.319 503 D CA -0.208 53.856 54.000 0.106 0.000 1.057 503 D CB 0.563 41.422 40.800 0.098 0.000 1.244 503 D HN -0.023 nan 8.370 nan 0.000 0.634 504 S N -2.710 113.032 115.700 0.070 0.000 2.672 504 S HA 0.807 5.277 4.470 0.000 0.000 0.271 504 S C -0.516 174.125 174.600 0.067 0.000 1.171 504 S CA -0.534 57.702 58.200 0.061 0.000 0.817 504 S CB 1.425 64.654 63.200 0.048 0.000 1.150 504 S HN 1.193 nan 8.310 nan 0.000 0.478 505 G N -1.163 107.676 108.800 0.065 0.000 2.677 505 G HA2 0.748 4.708 3.960 0.000 0.000 0.291 505 G HA3 0.748 4.708 3.960 0.000 0.000 0.291 505 G C -0.618 174.321 174.900 0.065 0.000 1.435 505 G CA -0.271 44.873 45.100 0.072 0.000 0.826 505 G HN 1.589 nan 8.290 nan 0.000 0.491 506 A N -0.116 122.744 122.820 0.067 0.000 2.643 506 A HA 0.715 5.035 4.320 0.000 0.000 0.295 506 A C 0.924 178.545 177.584 0.062 0.000 1.065 506 A CA 0.518 52.589 52.037 0.057 0.000 0.986 506 A CB -0.122 18.908 19.000 0.049 0.000 1.212 506 A HN 1.503 nan 8.150 nan 0.000 0.516 507 G N 0.088 108.935 108.800 0.078 0.000 2.539 507 G HA2 0.490 4.450 3.960 0.000 0.000 0.258 507 G HA3 0.490 4.450 3.960 0.000 0.000 0.258 507 G C -0.293 174.646 174.900 0.066 0.000 1.202 507 G CA -0.304 44.846 45.100 0.083 0.000 0.851 507 G HN 0.335 nan 8.290 nan 0.000 0.556 508 K N -0.341 120.092 120.400 0.054 0.000 2.422 508 K HA 0.562 4.882 4.320 0.000 0.000 0.251 508 K C -0.426 176.196 176.600 0.036 0.000 0.933 508 K CA -0.725 55.586 56.287 0.039 0.000 0.798 508 K CB 2.590 35.105 32.500 0.026 0.000 1.238 508 K HN 0.610 nan 8.250 nan 0.000 0.428 509 G N 2.793 111.615 108.800 0.036 0.000 2.544 509 G HA2 0.669 4.629 3.960 0.000 0.000 0.313 509 G HA3 0.669 4.629 3.960 0.000 0.000 0.313 509 G C -0.998 173.925 174.900 0.038 0.000 1.316 509 G CA -0.501 44.621 45.100 0.036 0.000 0.944 509 G HN 0.360 nan 8.290 nan 0.000 0.489 510 L N 1.119 122.365 121.223 0.038 0.000 2.371 510 L HA 0.613 4.953 4.340 0.000 0.000 0.262 510 L C -0.187 176.741 176.870 0.097 0.000 1.006 510 L CA -1.095 53.778 54.840 0.056 0.000 0.818 510 L CB 2.748 44.830 42.059 0.038 0.000 1.354 510 L HN 0.324 nan 8.230 nan 0.000 0.415 511 K N 1.259 121.739 120.400 0.134 0.000 2.203 511 K HA 0.843 5.163 4.320 0.000 0.000 0.251 511 K C -0.984 175.736 176.600 0.200 0.000 0.944 511 K CA -0.756 55.676 56.287 0.242 0.000 0.829 511 K CB 2.424 35.094 32.500 0.285 0.000 1.125 511 K HN 0.650 nan 8.250 nan 0.000 0.430 512 A N 2.497 125.487 122.820 0.283 0.000 2.375 512 A HA 0.313 4.633 4.320 0.000 0.000 0.291 512 A C -0.179 177.563 177.584 0.264 0.000 1.160 512 A CA -0.694 51.467 52.037 0.208 0.000 0.747 512 A CB 0.585 19.690 19.000 0.175 0.000 1.170 512 A HN 0.822 nan 8.150 nan 0.000 0.458 513 K N 0.764 121.240 120.400 0.127 0.000 2.374 513 K HA 0.167 4.487 4.320 0.000 0.000 0.202 513 K C 0.256 176.889 176.600 0.055 0.000 1.040 513 K CA 0.876 57.206 56.287 0.072 0.000 1.085 513 K CB 0.929 33.364 32.500 -0.109 0.000 0.873 513 K HN 0.821 nan 8.250 nan 0.000 0.539 514 T N -4.590 109.998 114.554 0.057 0.000 2.864 514 T HA 0.343 4.693 4.350 0.000 0.000 0.299 514 T C 1.129 175.859 174.700 0.051 0.000 1.166 514 T CA -0.545 61.580 62.100 0.043 0.000 1.007 514 T CB 1.667 70.549 68.868 0.023 0.000 1.219 514 T HN -0.013 nan 8.240 nan 0.000 0.506 515 G N 0.322 109.146 108.800 0.040 0.000 2.442 515 G HA2 0.014 3.974 3.960 0.000 0.000 0.219 515 G HA3 0.014 3.974 3.960 0.000 0.000 0.219 515 G C 1.470 176.395 174.900 0.041 0.000 1.141 515 G CA 0.941 46.064 45.100 0.039 0.000 0.763 515 G HN 1.174 nan 8.290 nan 0.000 0.554 516 G N 0.396 109.217 108.800 0.034 0.000 2.418 516 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 516 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 516 G C 1.618 176.543 174.900 0.040 0.000 1.158 516 G CA 1.032 46.152 45.100 0.033 0.000 0.771 516 G HN 0.525 nan 8.290 nan 0.000 0.545 517 E N -0.422 119.805 120.200 0.045 0.000 2.106 517 E HA -0.076 4.274 4.350 0.000 0.000 0.192 517 E C 2.369 179.013 176.600 0.073 0.000 0.984 517 E CA 0.579 57.010 56.400 0.053 0.000 0.806 517 E CB -0.140 29.592 29.700 0.053 0.000 0.750 517 E HN 0.330 nan 8.360 nan 0.000 0.458 518 L N 1.069 122.344 121.223 0.086 0.000 2.017 518 L HA -0.132 4.208 4.340 0.000 0.000 0.208 518 L C 2.210 179.145 176.870 0.108 0.000 1.073 518 L CA 2.075 56.983 54.840 0.114 0.000 0.745 518 L CB -0.726 41.400 42.059 0.112 0.000 0.894 518 L HN 0.032 nan 8.230 nan 0.000 0.432 519 A N -0.850 122.017 122.820 0.079 0.000 1.908 519 A HA -0.189 4.131 4.320 0.000 0.000 0.218 519 A C 2.139 179.762 177.584 0.065 0.000 1.181 519 A CA 1.762 53.841 52.037 0.069 0.000 0.627 519 A CB -0.595 18.434 19.000 0.049 0.000 0.818 519 A HN 0.537 nan 8.150 nan 0.000 0.445 520 E N -0.074 120.160 120.200 0.056 0.000 2.106 520 E HA -0.090 4.260 4.350 0.000 0.000 0.192 520 E C 2.350 178.980 176.600 0.050 0.000 0.984 520 E CA 1.199 57.627 56.400 0.047 0.000 0.806 520 E CB -0.708 29.015 29.700 0.038 0.000 0.750 520 E HN 0.573 nan 8.360 nan 0.000 0.458 521 A N 1.348 124.205 122.820 0.061 0.000 1.877 521 A HA -0.154 4.166 4.320 0.000 0.000 0.216 521 A C 2.352 179.967 177.584 0.052 0.000 1.186 521 A CA 1.208 53.278 52.037 0.055 0.000 0.620 521 A CB -0.715 18.327 19.000 0.069 0.000 0.822 521 A HN 0.191 nan 8.150 nan 0.000 0.443 522 I N -0.569 120.056 120.570 0.090 0.000 2.286 522 I HA -0.291 3.879 4.170 0.000 0.000 0.248 522 I C 2.458 178.615 176.117 0.068 0.000 1.115 522 I CA 1.563 62.926 61.300 0.105 0.000 1.392 522 I CB -0.295 37.809 38.000 0.172 0.000 1.065 522 I HN 0.336 nan 8.210 nan 0.000 0.418 523 K N 0.375 120.809 120.400 0.057 0.000 2.026 523 K HA -0.138 4.182 4.320 0.000 0.000 0.208 523 K C 2.075 178.695 176.600 0.033 0.000 1.048 523 K CA 1.316 57.628 56.287 0.043 0.000 0.929 523 K CB -0.267 32.256 32.500 0.038 0.000 0.713 523 K HN 0.130 nan 8.250 nan 0.000 0.439 524 V N 1.439 121.370 119.914 0.028 0.000 2.392 524 V HA -0.276 3.844 4.120 0.000 0.000 0.249 524 V C 2.333 178.435 176.094 0.013 0.000 1.059 524 V CA 2.047 64.359 62.300 0.021 0.000 1.051 524 V CB -0.700 31.135 31.823 0.019 0.000 0.658 524 V HN 0.377 nan 8.190 nan 0.000 0.455 525 A N -0.269 122.554 122.820 0.005 0.000 1.898 525 A HA -0.126 4.195 4.320 0.000 0.000 0.216 525 A C 2.188 179.775 177.584 0.004 0.000 1.181 525 A CA 1.654 53.682 52.037 -0.015 0.000 0.620 525 A CB -0.498 18.465 19.000 -0.062 0.000 0.819 525 A HN 0.502 nan 8.150 nan 0.000 0.442 526 L N -0.882 120.353 121.223 0.021 0.000 2.141 526 L HA -0.137 4.203 4.340 0.000 0.000 0.209 526 L C 2.838 179.724 176.870 0.026 0.000 1.094 526 L CA 0.916 55.773 54.840 0.029 0.000 0.763 526 L CB -0.341 41.742 42.059 0.039 0.000 0.908 526 L HN 0.430 nan 8.230 nan 0.000 0.437 527 A N -0.897 121.937 122.820 0.023 0.000 2.169 527 A HA -0.065 4.255 4.320 0.000 0.000 0.212 527 A C 1.029 178.627 177.584 0.022 0.000 1.153 527 A CA 0.286 52.336 52.037 0.022 0.000 0.756 527 A CB -0.440 18.573 19.000 0.022 0.000 0.813 527 A HN 0.335 nan 8.150 nan 0.000 0.471 528 N N 1.049 119.761 118.700 0.021 0.000 2.482 528 N HA 0.114 4.854 4.740 0.000 0.000 0.242 528 N C 0.857 176.383 175.510 0.026 0.000 1.100 528 N CA 0.765 53.828 53.050 0.023 0.000 0.946 528 N CB 0.610 39.109 38.487 0.020 0.000 1.227 528 N HN 0.257 nan 8.380 nan 0.000 0.508 529 T N -1.337 113.234 114.554 0.028 0.000 3.086 529 T HA 0.169 4.519 4.350 0.000 0.000 0.250 529 T C 0.328 175.050 174.700 0.036 0.000 1.074 529 T CA 0.085 62.204 62.100 0.031 0.000 0.988 529 T CB 0.195 69.080 68.868 0.027 0.000 0.988 529 T HN 0.123 nan 8.240 nan 0.000 0.530 530 D N 0.927 121.350 120.400 0.038 0.000 2.379 530 D HA 0.388 5.028 4.640 0.000 0.000 0.208 530 D C 0.943 177.274 176.300 0.052 0.000 1.065 530 D CA 0.392 54.417 54.000 0.043 0.000 0.848 530 D CB 0.959 41.782 40.800 0.039 0.000 0.949 530 D HN 0.647 nan 8.370 nan 0.000 0.509 531 G N 0.360 109.192 108.800 0.054 0.000 2.506 531 G HA2 0.369 4.329 3.960 0.000 0.000 0.292 531 G HA3 0.369 4.329 3.960 0.000 0.000 0.292 531 G C -3.082 171.855 174.900 0.061 0.000 1.425 531 G CA -0.975 44.164 45.100 0.066 0.000 0.788 531 G HN -0.299 nan 8.290 nan 0.000 0.490 532 P HA 0.346 nan 4.420 nan 0.000 0.272 532 P C -0.550 176.774 177.300 0.040 0.000 1.230 532 P CA 0.185 63.322 63.100 0.062 0.000 0.788 532 P CB 1.177 32.933 31.700 0.093 0.000 0.949 533 T N 2.316 116.869 114.554 -0.002 0.000 2.809 533 T HA 0.405 4.755 4.350 0.000 0.000 0.284 533 T C -0.246 174.404 174.700 -0.084 0.000 0.992 533 T CA -0.417 61.664 62.100 -0.032 0.000 0.957 533 T CB 0.583 69.417 68.868 -0.057 0.000 0.942 533 T HN 0.284 nan 8.240 nan 0.000 0.439 534 L N 5.159 126.352 121.223 -0.050 0.000 2.264 534 L HA 0.626 4.966 4.340 0.000 0.000 0.289 534 L C -0.980 175.826 176.870 -0.107 0.000 1.044 534 L CA -0.747 54.037 54.840 -0.094 0.000 0.807 534 L CB 0.357 42.394 42.059 -0.036 0.000 1.192 534 L HN 0.643 nan 8.230 nan 0.000 0.425 535 I N 5.128 125.591 120.570 -0.179 0.000 2.330 535 I HA 0.242 4.413 4.170 0.000 0.000 0.286 535 I C -0.010 176.072 176.117 -0.057 0.000 1.025 535 I CA -0.348 60.894 61.300 -0.096 0.000 1.197 535 I CB 1.411 39.341 38.000 -0.118 0.000 1.358 535 I HN 0.615 nan 8.210 nan 0.000 0.467 536 E N 6.303 126.488 120.200 -0.025 0.000 2.070 536 E HA 0.216 4.566 4.350 0.000 0.000 0.282 536 E C -1.102 175.448 176.600 -0.083 0.000 1.104 536 E CA -0.516 55.820 56.400 -0.107 0.000 0.876 536 E CB 0.588 30.253 29.700 -0.059 0.000 1.055 536 E HN 0.620 nan 8.360 nan 0.000 0.401 537 C N 5.731 124.956 119.300 -0.124 0.000 2.307 537 C HA 0.371 4.831 4.460 0.000 0.000 0.340 537 C C -0.365 174.556 174.990 -0.116 0.000 1.275 537 C CA -0.799 58.221 59.018 0.003 0.000 1.811 537 C CB -0.839 26.936 27.740 0.058 0.000 2.372 537 C HN 0.596 nan 8.230 nan 0.000 0.531 538 F N 4.923 124.895 119.950 0.037 0.000 2.371 538 F HA 0.633 5.160 4.527 0.000 0.000 0.363 538 F C 0.626 176.444 175.800 0.030 0.000 1.122 538 F CA -0.483 57.538 58.000 0.034 0.000 1.129 538 F CB 0.392 39.409 39.000 0.029 0.000 1.173 538 F HN 0.490 nan 8.300 nan 0.000 0.489 539 I N -0.526 120.131 120.570 0.146 0.000 3.174 539 I HA 0.940 5.110 4.170 0.000 0.000 0.313 539 I C 0.146 176.322 176.117 0.098 0.000 1.155 539 I CA -1.312 60.052 61.300 0.106 0.000 0.977 539 I CB 1.817 39.854 38.000 0.063 0.000 1.248 539 I HN 0.522 nan 8.210 nan 0.000 0.453 540 G N 1.284 110.130 108.800 0.078 0.000 2.539 540 G HA2 0.236 4.196 3.960 0.000 0.000 0.258 540 G HA3 0.236 4.196 3.960 0.000 0.000 0.258 540 G C 0.483 175.418 174.900 0.057 0.000 1.202 540 G CA -0.504 44.640 45.100 0.073 0.000 0.851 540 G HN 0.981 nan 8.290 nan 0.000 0.556 541 R N -0.042 120.493 120.500 0.057 0.000 2.081 541 R HA -0.081 4.259 4.340 0.000 0.000 0.235 541 R C 1.863 178.172 176.300 0.015 0.000 1.131 541 R CA 1.832 57.951 56.100 0.033 0.000 0.960 541 R CB -0.174 30.136 30.300 0.017 0.000 0.856 541 R HN 0.529 nan 8.270 nan 0.000 0.436 542 E N 0.726 120.932 120.200 0.011 0.000 2.347 542 E HA -0.103 4.247 4.350 0.000 0.000 0.196 542 E C -0.191 176.408 176.600 -0.002 0.000 1.008 542 E CA 0.744 57.143 56.400 -0.001 0.000 0.852 542 E CB -0.068 29.630 29.700 -0.004 0.000 0.783 542 E HN 0.279 nan 8.360 nan 0.000 0.505 543 D N 0.391 120.796 120.400 0.009 0.000 2.545 543 D HA 0.020 4.660 4.640 0.000 0.000 0.227 543 D C -0.745 175.558 176.300 0.005 0.000 1.150 543 D CA -0.209 53.796 54.000 0.009 0.000 1.046 543 D CB -0.606 40.206 40.800 0.021 0.000 1.098 543 D HN 0.147 nan 8.370 nan 0.000 0.502 544 C N 0.603 119.897 119.300 -0.009 0.000 3.108 544 C HA 0.853 5.313 4.460 0.000 0.000 0.321 544 C C 0.656 175.625 174.990 -0.034 0.000 1.357 544 C CA -0.714 58.294 59.018 -0.015 0.000 1.562 544 C CB 0.783 28.506 27.740 -0.028 0.000 2.003 544 C HN 0.472 nan 8.230 nan 0.000 0.460 545 T N -1.058 113.470 114.554 -0.044 0.000 2.900 545 T HA 0.220 4.570 4.350 0.000 0.000 0.307 545 T C 0.684 175.314 174.700 -0.117 0.000 1.065 545 T CA 0.310 62.375 62.100 -0.058 0.000 1.105 545 T CB 0.359 69.213 68.868 -0.024 0.000 0.979 545 T HN 0.821 nan 8.240 nan 0.000 0.544 546 E N 1.114 121.260 120.200 -0.090 0.000 2.110 546 E HA -0.155 4.195 4.350 0.000 0.000 0.193 546 E C 2.068 178.571 176.600 -0.162 0.000 0.988 546 E CA 1.346 57.687 56.400 -0.100 0.000 0.804 546 E CB -0.067 29.596 29.700 -0.062 0.000 0.745 546 E HN 0.788 nan 8.360 nan 0.000 0.458 547 E N 0.830 120.912 120.200 -0.197 0.000 2.077 547 E HA -0.194 4.156 4.350 0.000 0.000 0.193 547 E C 1.950 178.162 176.600 -0.646 0.000 0.989 547 E CA 0.653 56.876 56.400 -0.296 0.000 0.800 547 E CB -0.158 29.467 29.700 -0.126 0.000 0.746 547 E HN 0.111 nan 8.360 nan 0.000 0.452 548 L N 0.317 120.958 121.223 -0.970 0.000 2.012 548 L HA -0.164 4.176 4.340 0.000 0.000 0.210 548 L C 2.027 178.672 176.870 -0.375 0.000 1.073 548 L CA 1.514 55.701 54.840 -1.089 0.000 0.748 548 L CB -0.470 41.143 42.059 -0.743 0.000 0.891 548 L HN 0.023 nan 8.230 nan 0.000 0.431 549 V N -0.050 119.712 119.914 -0.254 0.000 2.295 549 V HA -0.303 3.817 4.120 0.000 0.000 0.246 549 V C 2.630 178.657 176.094 -0.112 0.000 1.049 549 V CA 2.227 64.446 62.300 -0.136 0.000 1.024 549 V CB -0.830 30.930 31.823 -0.105 0.000 0.648 549 V HN 0.467 nan 8.190 nan 0.000 0.447 550 K N -1.175 119.153 120.400 -0.121 0.000 2.002 550 K HA -0.252 4.068 4.320 0.000 0.000 0.209 550 K C 2.000 178.556 176.600 -0.073 0.000 1.048 550 K CA 2.140 58.375 56.287 -0.087 0.000 0.930 550 K CB -0.375 32.077 32.500 -0.079 0.000 0.714 550 K HN 0.614 nan 8.250 nan 0.000 0.438 551 W N 1.534 122.651 121.300 -0.306 0.000 2.358 551 W HA -0.127 4.533 4.660 0.000 0.000 0.303 551 W C 1.987 178.382 176.519 -0.208 0.000 1.208 551 W CA 1.970 59.137 57.345 -0.298 0.000 1.274 551 W CB -0.673 28.547 29.460 -0.400 0.000 1.138 551 W HN 0.115 nan 8.180 nan 0.000 0.515 552 G N 0.668 109.416 108.800 -0.085 0.000 2.469 552 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 552 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 552 G C 1.505 176.250 174.900 -0.258 0.000 1.150 552 G CA 1.348 46.320 45.100 -0.213 0.000 0.763 552 G HN 0.320 nan 8.290 nan 0.000 0.561 553 K N -0.271 120.025 120.400 -0.173 0.000 2.097 553 K HA -0.008 4.313 4.320 0.000 0.000 0.206 553 K C 2.787 179.290 176.600 -0.163 0.000 1.049 553 K CA 0.709 56.919 56.287 -0.129 0.000 0.933 553 K CB -0.062 32.387 32.500 -0.084 0.000 0.717 553 K HN 0.036 nan 8.250 nan 0.000 0.442 554 R N 0.525 120.890 120.500 -0.225 0.000 2.075 554 R HA -0.050 4.290 4.340 0.000 0.000 0.232 554 R C 2.315 178.449 176.300 -0.276 0.000 1.126 554 R CA 0.823 56.793 56.100 -0.216 0.000 0.963 554 R CB -0.935 29.231 30.300 -0.223 0.000 0.858 554 R HN 0.061 nan 8.270 nan 0.000 0.435 555 V N 1.499 121.117 119.914 -0.494 0.000 2.295 555 V HA -0.249 3.872 4.120 0.000 0.000 0.246 555 V C 2.546 178.503 176.094 -0.227 0.000 1.049 555 V CA 1.983 63.997 62.300 -0.478 0.000 1.024 555 V CB -0.878 30.402 31.823 -0.906 0.000 0.648 555 V HN 0.336 nan 8.190 nan 0.000 0.447 556 A N -0.222 122.480 122.820 -0.196 0.000 1.908 556 A HA -0.171 4.149 4.320 0.000 0.000 0.218 556 A C 2.408 179.953 177.584 -0.066 0.000 1.181 556 A CA 2.275 54.255 52.037 -0.094 0.000 0.627 556 A CB -0.799 18.170 19.000 -0.053 0.000 0.818 556 A HN 0.601 nan 8.150 nan 0.000 0.445 557 A N -0.203 122.576 122.820 -0.067 0.000 1.877 557 A HA 0.167 4.488 4.320 0.000 0.000 0.216 557 A C 2.528 180.113 177.584 0.001 0.000 1.186 557 A CA 2.124 54.142 52.037 -0.031 0.000 0.620 557 A CB -1.064 17.919 19.000 -0.029 0.000 0.822 557 A HN 1.083 nan 8.150 nan 0.000 0.443 558 A N 0.298 123.124 122.820 0.011 0.000 1.902 558 A HA -0.234 4.086 4.320 0.000 0.000 0.217 558 A C 1.900 179.537 177.584 0.088 0.000 1.181 558 A CA 1.763 53.860 52.037 0.100 0.000 0.623 558 A CB -0.927 18.141 19.000 0.114 0.000 0.818 558 A HN 0.731 nan 8.150 nan 0.000 0.443 559 N N 0.000 118.719 118.700 0.032 0.000 2.166 559 N HA -0.132 4.608 4.740 0.000 0.000 0.186 559 N C 1.659 177.169 175.510 0.001 0.000 1.019 559 N CA 1.434 54.497 53.050 0.021 0.000 0.856 559 N CB -0.092 38.389 38.487 -0.009 0.000 0.993 559 N HN 0.632 nan 8.380 nan 0.000 0.426 560 S N 0.863 116.554 115.700 -0.015 0.000 2.556 560 S HA 0.051 4.521 4.470 0.000 0.000 0.216 560 S C 0.504 175.097 174.600 -0.013 0.000 0.970 560 S CA -0.629 57.553 58.200 -0.031 0.000 0.912 560 S CB -0.090 63.076 63.200 -0.057 0.000 0.790 560 S HN 0.237 nan 8.310 nan 0.000 0.504 561 R N 2.567 123.071 120.500 0.008 0.000 2.538 561 R HA 0.114 4.454 4.340 0.000 0.000 0.282 561 R C -0.056 176.244 176.300 -0.000 0.000 1.009 561 R CA -0.366 55.739 56.100 0.009 0.000 1.063 561 R CB -0.090 30.226 30.300 0.026 0.000 0.945 561 R HN 0.422 nan 8.270 nan 0.000 0.414 562 K N 3.021 123.418 120.400 -0.005 0.000 2.344 562 K HA 0.163 4.483 4.320 0.000 0.000 0.260 562 K C -2.112 174.482 176.600 -0.010 0.000 0.988 562 K CA -1.089 55.192 56.287 -0.009 0.000 0.909 562 K CB -0.202 32.293 32.500 -0.009 0.000 0.968 562 K HN 0.383 nan 8.250 nan 0.000 0.505 563 P HA 0.086 nan 4.420 nan 0.000 0.275 563 P C -0.914 176.377 177.300 -0.016 0.000 1.227 563 P CA -0.571 62.521 63.100 -0.014 0.000 0.781 563 P CB 0.939 32.631 31.700 -0.014 0.000 0.906 564 V N 2.780 122.682 119.914 -0.020 0.000 2.863 564 V HA 0.275 4.395 4.120 0.000 0.000 0.307 564 V C 0.452 176.534 176.094 -0.020 0.000 1.061 564 V CA -0.469 61.818 62.300 -0.021 0.000 1.024 564 V CB 1.392 33.198 31.823 -0.028 0.000 1.049 564 V HN 0.572 nan 8.190 nan 0.000 0.471 565 N N 2.788 121.477 118.700 -0.018 0.000 2.417 565 N HA 0.545 5.285 4.740 0.000 0.000 0.274 565 N C -0.694 174.806 175.510 -0.018 0.000 0.987 565 N CA -0.332 52.708 53.050 -0.016 0.000 0.912 565 N CB 0.651 39.129 38.487 -0.014 0.000 1.177 565 N HN 0.756 nan 8.380 nan 0.000 0.490 566 K N 0.000 120.390 120.400 -0.017 0.000 2.780 566 K HA 0.000 4.320 4.320 0.000 0.000 0.191 566 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 566 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543