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 1zpd_1_F 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 EASLNAAVDE DATA SEQUENCE TLKFIANRDK VAVLVGSKLR AAGAEEAAVK FTDALGGAVA TMAAAKSFFP DATA SEQUENCE EENALYIGTS WGEVSYPGVE KTMKEADAVI ALAPVFNDYS TTGWTDIPDP DATA SEQUENCE KKLVLAEPRS VVVNGIRFPS VHLKDYLTRL AQKVSKKTGS LDFFKSLNAG DATA SEQUENCE ELKKAAPADP SAPLVNAEIA RQVEALLTPN TTVIAETGDS WFNAQRMKLP DATA SEQUENCE NGARVEYEMQ WGHIGWSVPA AFGYAVGAPE RRNILMVGDG SFQLTAQEVA DATA SEQUENCE QMVRLKLPVI IFLINNYGYT IEVMIHDGPY NNIKNWDYAG LMEVFNGNGG DATA SEQUENCE YDSGAAKGLK 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 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.219 58.200 0.033 0.000 1.107 2 S CB 0.000 63.250 63.200 0.083 0.000 0.593 3 Y N 1.881 122.211 120.300 0.051 0.000 2.426 3 Y HA 0.458 5.025 4.550 0.030 0.000 0.344 3 Y C 1.666 177.608 175.900 0.070 0.000 1.256 3 Y CA 1.206 59.349 58.100 0.072 0.000 1.451 3 Y CB 0.769 39.309 38.460 0.133 0.000 1.342 3 Y HN 0.939 nan 8.280 nan 0.000 0.600 4 T N -2.693 111.991 114.554 0.217 0.000 2.949 4 T HA 0.363 4.731 4.350 0.030 0.000 0.287 4 T C 0.844 175.642 174.700 0.163 0.000 1.034 4 T CA -0.806 61.376 62.100 0.138 0.000 1.018 4 T CB 1.022 69.934 68.868 0.075 0.000 1.135 4 T HN 0.340 nan 8.240 nan 0.000 0.532 5 V N 1.640 121.603 119.914 0.082 0.000 2.250 5 V HA -0.122 4.016 4.120 0.030 0.000 0.250 5 V C 2.906 179.058 176.094 0.097 0.000 1.060 5 V CA 2.688 65.018 62.300 0.050 0.000 1.030 5 V CB -1.565 30.261 31.823 0.004 0.000 0.643 5 V HN 1.114 nan 8.190 nan 0.000 0.445 6 G N -0.070 108.777 108.800 0.079 0.000 2.421 6 G HA2 -0.283 3.695 3.960 0.030 0.000 0.216 6 G HA3 -0.283 3.695 3.960 0.030 0.000 0.216 6 G C 1.748 176.704 174.900 0.094 0.000 1.171 6 G CA 1.705 46.845 45.100 0.066 0.000 0.775 6 G HN 0.599 nan 8.290 nan 0.000 0.543 7 T N -2.747 111.888 114.554 0.136 0.000 2.985 7 T HA -0.051 4.317 4.350 0.030 0.000 0.266 7 T C 2.069 176.956 174.700 0.311 0.000 1.076 7 T CA 1.052 63.251 62.100 0.165 0.000 1.135 7 T CB -0.348 68.570 68.868 0.084 0.000 0.890 7 T HN 0.264 nan 8.240 nan 0.000 0.480 8 Y N 1.818 122.247 120.300 0.214 0.000 2.097 8 Y HA -0.022 4.546 4.550 0.030 0.000 0.282 8 Y C 2.218 178.121 175.900 0.006 0.000 1.152 8 Y CA 1.392 59.538 58.100 0.077 0.000 1.136 8 Y CB -0.638 37.825 38.460 0.006 0.000 0.975 8 Y HN 0.215 nan 8.280 nan 0.000 0.498 9 L N 0.622 121.989 121.223 0.241 0.000 2.012 9 L HA -0.163 4.195 4.340 0.030 0.000 0.210 9 L C 2.424 179.290 176.870 -0.006 0.000 1.073 9 L CA 2.260 57.157 54.840 0.095 0.000 0.748 9 L CB -1.418 40.667 42.059 0.042 0.000 0.891 9 L HN 0.274 nan 8.230 nan 0.000 0.431 10 A N -0.711 122.106 122.820 -0.006 0.000 1.883 10 A HA -0.284 4.054 4.320 0.030 0.000 0.217 10 A C 2.274 179.839 177.584 -0.031 0.000 1.186 10 A CA 1.909 53.917 52.037 -0.047 0.000 0.624 10 A CB -0.850 18.138 19.000 -0.020 0.000 0.822 10 A HN 0.575 nan 8.150 nan 0.000 0.444 11 E N -0.169 120.028 120.200 -0.004 0.000 2.077 11 E HA -0.179 4.189 4.350 0.030 0.000 0.193 11 E C 2.186 178.722 176.600 -0.106 0.000 0.989 11 E CA 1.286 57.667 56.400 -0.033 0.000 0.800 11 E CB -0.174 29.525 29.700 -0.002 0.000 0.746 11 E HN 0.389 nan 8.360 nan 0.000 0.452 12 R N 0.170 120.569 120.500 -0.168 0.000 2.091 12 R HA -0.094 4.263 4.340 0.030 0.000 0.238 12 R C 2.548 178.803 176.300 -0.074 0.000 1.136 12 R CA 1.245 57.258 56.100 -0.145 0.000 0.959 12 R CB -1.094 29.125 30.300 -0.135 0.000 0.856 12 R HN 0.340 nan 8.270 nan 0.000 0.437 13 L N 0.191 121.380 121.223 -0.058 0.000 2.012 13 L HA -0.173 4.184 4.340 0.030 0.000 0.210 13 L C 2.531 179.402 176.870 0.002 0.000 1.073 13 L CA 1.133 55.955 54.840 -0.031 0.000 0.748 13 L CB -0.687 41.336 42.059 -0.059 0.000 0.891 13 L HN -0.049 nan 8.230 nan 0.000 0.431 14 V N -0.392 119.518 119.914 -0.007 0.000 2.343 14 V HA -0.321 3.817 4.120 0.030 0.000 0.247 14 V C 2.492 178.604 176.094 0.030 0.000 1.051 14 V CA 1.753 64.059 62.300 0.011 0.000 1.036 14 V CB -0.551 31.272 31.823 -0.000 0.000 0.654 14 V HN 0.505 nan 8.190 nan 0.000 0.451 15 Q N -0.293 119.518 119.800 0.019 0.000 2.181 15 Q HA -0.169 4.189 4.340 0.030 0.000 0.205 15 Q C 2.086 178.182 176.000 0.160 0.000 0.980 15 Q CA 1.994 57.831 55.803 0.057 0.000 0.862 15 Q CB -0.269 28.476 28.738 0.011 0.000 0.905 15 Q HN 0.881 nan 8.270 nan 0.000 0.429 16 I N -4.573 116.078 120.570 0.134 0.000 3.684 16 I HA 0.288 4.475 4.170 0.030 0.000 0.304 16 I C 0.991 177.257 176.117 0.249 0.000 1.278 16 I CA 0.797 62.250 61.300 0.256 0.000 1.272 16 I CB 0.200 38.222 38.000 0.038 0.000 1.029 16 I HN 0.180 nan 8.210 nan 0.000 0.458 17 G N 1.320 110.209 108.800 0.148 0.000 2.192 17 G HA2 -0.160 3.817 3.960 0.030 0.000 0.193 17 G HA3 -0.160 3.817 3.960 0.030 0.000 0.193 17 G C -0.193 174.776 174.900 0.115 0.000 0.999 17 G CA -0.400 44.763 45.100 0.106 0.000 0.659 17 G HN 0.213 nan 8.290 nan 0.000 0.503 18 L N 0.917 122.221 121.223 0.134 0.000 2.455 18 L HA 0.401 4.758 4.340 0.030 0.000 0.272 18 L C 1.515 178.456 176.870 0.117 0.000 1.174 18 L CA 0.499 55.455 54.840 0.192 0.000 0.869 18 L CB 0.819 42.962 42.059 0.140 0.000 1.130 18 L HN -0.011 nan 8.230 nan 0.000 0.474 19 K N 1.946 122.453 120.400 0.179 0.000 2.353 19 K HA 0.234 4.572 4.320 0.030 0.000 0.195 19 K C -0.393 175.959 176.600 -0.413 0.000 1.031 19 K CA 0.104 56.347 56.287 -0.073 0.000 1.079 19 K CB 0.271 32.733 32.500 -0.062 0.000 0.857 19 K HN 0.610 nan 8.250 nan 0.000 0.535 20 H N -0.447 118.550 119.070 -0.122 0.000 3.012 20 H HA 0.324 4.897 4.556 0.029 0.000 0.367 20 H C -0.420 174.577 175.328 -0.552 0.000 1.211 20 H CA -0.943 54.819 56.048 -0.477 0.000 1.139 20 H CB 1.331 30.633 29.762 -0.767 0.000 1.838 20 H HN 0.053 nan 8.280 nan 0.000 0.550 21 H N 0.353 119.122 119.070 -0.503 0.000 2.865 21 H HA 0.505 5.079 4.556 0.029 0.000 0.372 21 H C -1.537 173.460 175.328 -0.551 0.000 1.173 21 H CA -0.978 54.813 56.048 -0.428 0.000 1.147 21 H CB 1.277 30.933 29.762 -0.176 0.000 1.805 21 H HN 0.360 nan 8.280 nan 0.000 0.553 22 F N 0.385 120.282 119.950 -0.088 0.000 2.492 22 F HA 0.724 5.268 4.527 0.029 0.000 0.327 22 F C 0.222 176.038 175.800 0.027 0.000 1.079 22 F CA -0.378 57.570 58.000 -0.086 0.000 0.967 22 F CB 2.208 41.184 39.000 -0.040 0.000 1.169 22 F HN 0.899 nan 8.300 nan 0.000 0.472 23 A N 1.193 124.144 122.820 0.219 0.000 2.604 23 A HA 0.821 5.158 4.320 0.030 0.000 0.295 23 A C -2.040 175.715 177.584 0.286 0.000 1.067 23 A CA -0.737 51.448 52.037 0.246 0.000 0.683 23 A CB 1.561 20.725 19.000 0.273 0.000 1.281 23 A HN 0.493 nan 8.150 nan 0.000 0.407 24 V N 1.421 121.459 119.914 0.207 0.000 2.443 24 V HA 0.642 4.780 4.120 0.030 0.000 0.293 24 V C 0.713 176.878 176.094 0.118 0.000 1.021 24 V CA -0.283 62.110 62.300 0.154 0.000 0.848 24 V CB 1.096 32.978 31.823 0.098 0.000 0.998 24 V HN 1.564 nan 8.190 nan 0.000 0.424 25 A N 3.531 126.398 122.820 0.080 0.000 2.466 25 A HA 0.746 5.083 4.320 0.030 0.000 0.238 25 A C 0.660 178.286 177.584 0.071 0.000 1.074 25 A CA 0.706 52.778 52.037 0.058 0.000 0.774 25 A CB 0.330 19.320 19.000 -0.017 0.000 1.015 25 A HN 1.486 nan 8.150 nan 0.000 0.498 26 G N 0.179 109.037 108.800 0.097 0.000 2.703 26 G HA2 0.453 4.430 3.960 0.030 0.000 0.294 26 G HA3 0.453 4.430 3.960 0.030 0.000 0.294 26 G C -0.023 174.956 174.900 0.132 0.000 1.451 26 G CA 0.262 45.448 45.100 0.143 0.000 0.869 26 G HN 0.704 nan 8.290 nan 0.000 0.516 27 D N -0.184 120.274 120.400 0.096 0.000 2.221 27 D HA -0.195 4.463 4.640 0.030 0.000 0.204 27 D C 1.211 177.520 176.300 0.015 0.000 0.982 27 D CA 1.308 55.305 54.000 -0.004 0.000 0.857 27 D CB -0.165 40.566 40.800 -0.116 0.000 0.934 27 D HN 0.390 nan 8.370 nan 0.000 0.475 28 Y N 0.983 121.376 120.300 0.156 0.000 2.571 28 Y HA -0.002 4.569 4.550 0.035 0.000 0.294 28 Y C 1.512 177.461 175.900 0.082 0.000 1.141 28 Y CA 1.152 59.313 58.100 0.102 0.000 1.308 28 Y CB -0.415 38.114 38.460 0.114 0.000 1.002 28 Y HN 0.227 nan 8.280 nan 0.000 0.551 29 N N -1.302 117.527 118.700 0.216 0.000 2.159 29 N HA 0.039 4.796 4.740 0.030 0.000 0.217 29 N C 0.858 176.434 175.510 0.109 0.000 1.223 29 N CA 0.204 53.343 53.050 0.149 0.000 0.896 29 N CB -0.873 37.701 38.487 0.145 0.000 1.064 29 N HN 0.259 nan 8.380 nan 0.000 0.518 30 L N -0.167 121.109 121.223 0.089 0.000 2.056 30 L HA -0.014 4.343 4.340 0.030 0.000 0.207 30 L C 1.902 178.808 176.870 0.059 0.000 1.078 30 L CA 0.896 55.774 54.840 0.063 0.000 0.749 30 L CB -0.395 41.685 42.059 0.034 0.000 0.901 30 L HN 0.020 nan 8.230 nan 0.000 0.433 31 V N 0.016 119.963 119.914 0.055 0.000 2.427 31 V HA -0.257 3.881 4.120 0.030 0.000 0.248 31 V C 2.399 178.524 176.094 0.052 0.000 1.051 31 V CA 1.450 63.778 62.300 0.047 0.000 1.048 31 V CB -0.333 31.515 31.823 0.041 0.000 0.666 31 V HN 0.316 nan 8.190 nan 0.000 0.456 32 L N -0.167 121.092 121.223 0.060 0.000 2.042 32 L HA -0.157 4.201 4.340 0.030 0.000 0.210 32 L C 2.190 179.098 176.870 0.064 0.000 1.076 32 L CA 1.932 56.805 54.840 0.055 0.000 0.749 32 L CB -0.537 41.555 42.059 0.054 0.000 0.893 32 L HN 0.206 nan 8.230 nan 0.000 0.432 33 L N -0.718 120.559 121.223 0.090 0.000 2.046 33 L HA -0.217 4.141 4.340 0.030 0.000 0.208 33 L C 2.294 179.230 176.870 0.110 0.000 1.077 33 L CA 1.291 56.208 54.840 0.128 0.000 0.747 33 L CB -0.961 41.193 42.059 0.159 0.000 0.896 33 L HN 0.296 nan 8.230 nan 0.000 0.432 34 D N 0.106 120.553 120.400 0.078 0.000 2.104 34 D HA -0.193 4.464 4.640 0.030 0.000 0.194 34 D C 1.977 178.307 176.300 0.050 0.000 0.994 34 D CA 1.156 55.191 54.000 0.059 0.000 0.830 34 D CB -0.354 40.470 40.800 0.040 0.000 0.959 34 D HN 0.324 nan 8.370 nan 0.000 0.452 35 N N 0.357 119.083 118.700 0.043 0.000 2.120 35 N HA -0.088 4.670 4.740 0.030 0.000 0.188 35 N C 2.137 177.664 175.510 0.029 0.000 1.024 35 N CA 0.516 53.585 53.050 0.032 0.000 0.852 35 N CB -0.145 38.363 38.487 0.034 0.000 1.003 35 N HN 0.225 nan 8.380 nan 0.000 0.424 36 L N 1.072 122.314 121.223 0.031 0.000 2.083 36 L HA -0.113 4.245 4.340 0.030 0.000 0.209 36 L C 2.253 179.168 176.870 0.075 0.000 1.083 36 L CA 0.700 55.544 54.840 0.006 0.000 0.752 36 L CB -0.340 41.685 42.059 -0.057 0.000 0.899 36 L HN 0.139 nan 8.230 nan 0.000 0.433 37 L N -0.571 120.710 121.223 0.097 0.000 2.362 37 L HA -0.181 4.177 4.340 0.030 0.000 0.219 37 L C 2.325 179.218 176.870 0.038 0.000 1.134 37 L CA 0.642 55.530 54.840 0.080 0.000 0.807 37 L CB -0.221 41.886 42.059 0.079 0.000 0.927 37 L HN 0.304 nan 8.230 nan 0.000 0.447 38 L N -0.766 120.471 121.223 0.024 0.000 2.201 38 L HA -0.127 4.231 4.340 0.030 0.000 0.212 38 L C 1.195 178.060 176.870 -0.008 0.000 1.105 38 L CA 0.406 55.246 54.840 0.000 0.000 0.775 38 L CB -0.415 41.636 42.059 -0.013 0.000 0.913 38 L HN 0.289 nan 8.230 nan 0.000 0.440 39 N N 1.173 119.875 118.700 0.002 0.000 2.402 39 N HA -0.008 4.749 4.740 0.030 0.000 0.252 39 N C 0.400 175.907 175.510 -0.005 0.000 1.118 39 N CA 0.063 53.111 53.050 -0.002 0.000 0.945 39 N CB 0.876 39.366 38.487 0.005 0.000 1.147 39 N HN 0.009 nan 8.380 nan 0.000 0.495 40 K N 2.148 122.538 120.400 -0.017 0.000 2.505 40 K HA 0.102 4.439 4.320 0.030 0.000 0.192 40 K C 0.398 176.974 176.600 -0.041 0.000 1.025 40 K CA 0.064 56.334 56.287 -0.028 0.000 1.086 40 K CB 0.155 32.639 32.500 -0.026 0.000 0.840 40 K HN 0.489 nan 8.250 nan 0.000 0.514 41 N N 1.193 119.872 118.700 -0.035 0.000 2.461 41 N HA 0.020 4.778 4.740 0.030 0.000 0.188 41 N C 0.653 176.120 175.510 -0.072 0.000 1.134 41 N CA 0.293 53.315 53.050 -0.046 0.000 0.878 41 N CB 0.186 38.657 38.487 -0.026 0.000 0.972 41 N HN 0.401 nan 8.380 nan 0.000 0.456 42 M N -1.577 117.977 119.600 -0.077 0.000 2.569 42 M HA 0.487 4.985 4.480 0.030 0.000 0.279 42 M C -1.575 174.621 176.300 -0.173 0.000 1.253 42 M CA -0.798 54.420 55.300 -0.136 0.000 0.867 42 M CB 2.554 35.128 32.600 -0.044 0.000 1.727 42 M HN -0.310 nan 8.290 nan 0.000 0.467 43 E N 1.260 121.261 120.200 -0.333 0.000 2.214 43 E HA 0.332 4.700 4.350 0.030 0.000 0.274 43 E C -1.433 174.862 176.600 -0.508 0.000 0.977 43 E CA -0.745 55.463 56.400 -0.321 0.000 0.827 43 E CB 2.274 31.808 29.700 -0.276 0.000 1.130 43 E HN 0.619 nan 8.360 nan 0.000 0.394 44 Q N 2.249 121.712 119.800 -0.561 0.000 2.331 44 Q HA 0.313 4.671 4.340 0.030 0.000 0.257 44 Q C -1.400 174.030 176.000 -0.950 0.000 0.957 44 Q CA -0.500 54.740 55.803 -0.938 0.000 0.923 44 Q CB 0.990 29.377 28.738 -0.585 0.000 1.212 44 Q HN 0.266 nan 8.270 nan 0.000 0.443 45 V N 5.295 124.644 119.914 -0.941 0.000 2.435 45 V HA 0.347 4.485 4.120 0.030 0.000 0.290 45 V C -0.930 174.852 176.094 -0.520 0.000 1.030 45 V CA -0.672 61.212 62.300 -0.693 0.000 0.881 45 V CB 0.829 32.271 31.823 -0.634 0.000 0.983 45 V HN 0.667 nan 8.190 nan 0.000 0.445 46 Y N 2.268 122.613 120.300 0.075 0.000 2.376 46 Y HA 0.646 5.213 4.550 0.029 0.000 0.325 46 Y C 0.498 176.477 175.900 0.132 0.000 1.199 46 Y CA -0.734 57.420 58.100 0.090 0.000 1.206 46 Y CB 1.312 39.792 38.460 0.034 0.000 1.229 46 Y HN 0.562 nan 8.280 nan 0.000 0.480 47 C N -0.081 119.380 119.300 0.268 0.000 2.719 47 C HA 0.355 4.832 4.460 0.030 0.000 0.327 47 C C 1.434 176.461 174.990 0.061 0.000 1.238 47 C CA -0.666 58.435 59.018 0.140 0.000 1.727 47 C CB 1.528 29.367 27.740 0.166 0.000 2.256 47 C HN 1.104 nan 8.230 nan 0.000 0.489 48 C N 1.386 120.678 119.300 -0.013 0.000 2.466 48 C HA 0.034 4.511 4.460 0.030 0.000 0.278 48 C C 0.937 175.933 174.990 0.009 0.000 1.288 48 C CA 0.863 59.867 59.018 -0.024 0.000 1.722 48 C CB -1.498 26.202 27.740 -0.068 0.000 2.017 48 C HN 0.998 nan 8.230 nan 0.000 0.488 49 N N -0.641 118.072 118.700 0.021 0.000 2.774 49 N HA 0.273 5.031 4.740 0.030 0.000 0.264 49 N C -0.412 175.118 175.510 0.034 0.000 1.415 49 N CA -0.588 52.480 53.050 0.029 0.000 0.815 49 N CB 0.500 39.007 38.487 0.033 0.000 1.514 49 N HN -0.098 nan 8.380 nan 0.000 0.523 50 E N -0.515 119.696 120.200 0.020 0.000 2.230 50 E HA 0.085 4.453 4.350 0.030 0.000 0.192 50 E C 1.367 177.954 176.600 -0.022 0.000 0.987 50 E CA 0.301 56.703 56.400 0.005 0.000 0.841 50 E CB -0.122 29.567 29.700 -0.017 0.000 0.783 50 E HN 0.513 nan 8.360 nan 0.000 0.481 51 L N 1.135 122.350 121.223 -0.014 0.000 2.017 51 L HA -0.166 4.192 4.340 0.030 0.000 0.208 51 L C 1.337 178.185 176.870 -0.036 0.000 1.073 51 L CA 1.762 56.568 54.840 -0.056 0.000 0.745 51 L CB -0.406 41.681 42.059 0.047 0.000 0.894 51 L HN 0.030 nan 8.230 nan 0.000 0.432 52 N N -1.142 117.596 118.700 0.064 0.000 2.188 52 N HA -0.197 4.561 4.740 0.030 0.000 0.184 52 N C 2.020 177.568 175.510 0.062 0.000 1.018 52 N CA 1.410 54.524 53.050 0.107 0.000 0.858 52 N CB -1.052 37.474 38.487 0.064 0.000 0.989 52 N HN 0.544 nan 8.380 nan 0.000 0.426 53 C N 0.493 119.815 119.300 0.037 0.000 2.436 53 C HA -0.010 4.468 4.460 0.030 0.000 0.277 53 C C 2.761 177.732 174.990 -0.031 0.000 1.241 53 C CA 1.369 60.412 59.018 0.042 0.000 1.721 53 C CB -1.288 26.502 27.740 0.083 0.000 2.043 53 C HN 0.516 nan 8.230 nan 0.000 0.472 54 G N -0.551 108.209 108.800 -0.066 0.000 2.476 54 G HA2 -0.225 3.753 3.960 0.030 0.000 0.218 54 G HA3 -0.225 3.753 3.960 0.030 0.000 0.218 54 G C 1.341 176.178 174.900 -0.105 0.000 1.164 54 G CA 1.112 46.135 45.100 -0.128 0.000 0.768 54 G HN 0.493 nan 8.290 nan 0.000 0.560 55 F N 1.663 121.607 119.950 -0.011 0.000 2.325 55 F HA 0.047 4.593 4.527 0.032 0.000 0.299 55 F C 3.021 178.755 175.800 -0.109 0.000 1.090 55 F CA 0.887 58.890 58.000 0.005 0.000 1.392 55 F CB -0.434 38.583 39.000 0.029 0.000 1.053 55 F HN 0.088 nan 8.300 nan 0.000 0.521 56 S N 0.075 115.745 115.700 -0.050 0.000 2.356 56 S HA -0.178 4.310 4.470 0.030 0.000 0.223 56 S C 2.431 176.619 174.600 -0.686 0.000 1.032 56 S CA 1.107 59.073 58.200 -0.391 0.000 1.005 56 S CB -0.712 62.179 63.200 -0.515 0.000 0.867 56 S HN 0.355 nan 8.310 nan 0.000 0.449 57 A N 1.553 124.041 122.820 -0.553 0.000 1.933 57 A HA -0.147 4.190 4.320 0.030 0.000 0.218 57 A C 2.100 179.707 177.584 0.039 0.000 1.175 57 A CA 1.454 53.360 52.037 -0.219 0.000 0.628 57 A CB -0.540 18.453 19.000 -0.011 0.000 0.814 57 A HN 0.446 nan 8.150 nan 0.000 0.444 58 E N -0.110 120.146 120.200 0.095 0.000 2.058 58 E HA -0.173 4.195 4.350 0.030 0.000 0.194 58 E C 2.178 178.928 176.600 0.250 0.000 0.997 58 E CA 1.455 57.990 56.400 0.224 0.000 0.801 58 E CB -0.518 29.423 29.700 0.401 0.000 0.746 58 E HN 0.501 nan 8.360 nan 0.000 0.450 59 G N -0.264 108.647 108.800 0.185 0.000 2.418 59 G HA2 -0.301 3.677 3.960 0.030 0.000 0.217 59 G HA3 -0.301 3.677 3.960 0.030 0.000 0.217 59 G C 1.550 176.578 174.900 0.214 0.000 1.158 59 G CA 0.895 46.104 45.100 0.182 0.000 0.771 59 G HN 0.370 nan 8.290 nan 0.000 0.545 60 Y N 1.899 122.201 120.300 0.005 0.000 2.181 60 Y HA -0.030 4.538 4.550 0.029 0.000 0.288 60 Y C 2.956 178.888 175.900 0.055 0.000 1.146 60 Y CA 1.459 59.578 58.100 0.032 0.000 1.164 60 Y CB -0.225 38.344 38.460 0.183 0.000 0.982 60 Y HN 0.251 nan 8.280 nan 0.000 0.515 61 A N 0.301 123.270 122.820 0.249 0.000 1.972 61 A HA -0.207 4.131 4.320 0.030 0.000 0.219 61 A C 2.233 179.868 177.584 0.085 0.000 1.169 61 A CA 1.742 53.869 52.037 0.151 0.000 0.635 61 A CB -0.570 18.527 19.000 0.161 0.000 0.810 61 A HN 0.544 nan 8.150 nan 0.000 0.446 62 R N -0.648 119.941 120.500 0.149 0.000 2.092 62 R HA -0.037 4.321 4.340 0.030 0.000 0.231 62 R C 2.425 178.794 176.300 0.114 0.000 1.119 62 R CA 1.204 57.423 56.100 0.199 0.000 0.970 62 R CB -0.356 30.162 30.300 0.362 0.000 0.864 62 R HN 0.516 nan 8.270 nan 0.000 0.440 63 A N 0.772 123.522 122.820 -0.118 0.000 1.898 63 A HA -0.051 4.287 4.320 0.030 0.000 0.214 63 A C 1.576 178.947 177.584 -0.356 0.000 1.183 63 A CA 1.090 52.830 52.037 -0.496 0.000 0.622 63 A CB 0.178 18.577 19.000 -1.002 0.000 0.824 63 A HN -0.000 nan 8.150 nan 0.000 0.444 64 K N -2.066 118.121 120.400 -0.356 0.000 2.373 64 K HA 0.287 4.625 4.320 0.030 0.000 0.200 64 K C 1.113 177.656 176.600 -0.095 0.000 1.054 64 K CA 0.766 56.894 56.287 -0.266 0.000 1.065 64 K CB 0.741 32.988 32.500 -0.422 0.000 0.886 64 K HN 0.710 nan 8.250 nan 0.000 0.546 65 G N 0.760 109.534 108.800 -0.043 0.000 2.279 65 G HA2 -0.192 3.785 3.960 0.030 0.000 0.223 65 G HA3 -0.192 3.785 3.960 0.030 0.000 0.223 65 G C 0.210 175.143 174.900 0.055 0.000 1.015 65 G CA 0.092 45.198 45.100 0.010 0.000 0.621 65 G HN 0.641 nan 8.290 nan 0.000 0.506 66 A N -1.058 121.822 122.820 0.100 0.000 2.599 66 A HA 1.137 5.474 4.320 0.030 0.000 0.290 66 A C -0.373 177.364 177.584 0.255 0.000 1.101 66 A CA 0.676 52.794 52.037 0.136 0.000 0.674 66 A CB 0.840 19.903 19.000 0.106 0.000 1.277 66 A HN 2.287 nan 8.150 nan 0.000 0.419 67 A N -0.911 122.043 122.820 0.223 0.000 2.601 67 A HA 1.012 5.350 4.320 0.030 0.000 0.291 67 A C -0.693 176.991 177.584 0.165 0.000 1.075 67 A CA 0.070 52.273 52.037 0.277 0.000 0.671 67 A CB 0.706 19.921 19.000 0.357 0.000 1.277 67 A HN 2.664 nan 8.150 nan 0.000 0.417 68 A N -0.387 122.532 122.820 0.165 0.000 2.475 68 A HA 0.986 5.324 4.320 0.030 0.000 0.301 68 A C -0.405 177.298 177.584 0.198 0.000 1.059 68 A CA 0.022 52.138 52.037 0.131 0.000 0.710 68 A CB 1.481 20.521 19.000 0.067 0.000 1.288 68 A HN 2.568 nan 8.150 nan 0.000 0.408 69 A N 0.955 123.865 122.820 0.150 0.000 2.374 69 A HA 0.706 5.044 4.320 0.030 0.000 0.305 69 A C -1.139 176.520 177.584 0.124 0.000 1.053 69 A CA -0.466 51.671 52.037 0.167 0.000 0.726 69 A CB 1.406 20.476 19.000 0.118 0.000 1.229 69 A HN 1.363 nan 8.150 nan 0.000 0.431 70 V N 3.165 123.169 119.914 0.149 0.000 2.409 70 V HA 0.657 4.794 4.120 0.030 0.000 0.291 70 V C 0.099 176.262 176.094 0.115 0.000 1.020 70 V CA -0.388 61.983 62.300 0.118 0.000 0.848 70 V CB 0.996 32.904 31.823 0.140 0.000 0.990 70 V HN 1.181 nan 8.190 nan 0.000 0.430 71 V N 1.466 121.430 119.914 0.083 0.000 3.158 71 V HA 0.770 4.907 4.120 0.030 0.000 0.311 71 V C -0.212 175.934 176.094 0.086 0.000 1.181 71 V CA -0.632 61.711 62.300 0.072 0.000 1.054 71 V CB 1.990 33.830 31.823 0.028 0.000 1.085 71 V HN 0.677 nan 8.190 nan 0.000 0.446 72 T N 0.096 114.704 114.554 0.091 0.000 2.918 72 T HA 0.463 4.831 4.350 0.030 0.000 0.283 72 T C -0.764 174.019 174.700 0.138 0.000 1.001 72 T CA -0.136 62.068 62.100 0.174 0.000 1.041 72 T CB 0.521 69.522 68.868 0.223 0.000 1.028 72 T HN 0.770 nan 8.240 nan 0.000 0.511 73 Y N 3.338 123.681 120.300 0.072 0.000 2.810 73 Y HA 0.197 4.763 4.550 0.026 0.000 0.332 73 Y C 1.633 177.505 175.900 -0.046 0.000 1.243 73 Y CA 1.835 59.884 58.100 -0.086 0.000 1.537 73 Y CB -0.092 38.105 38.460 -0.439 0.000 1.265 73 Y HN 0.985 nan 8.280 nan 0.000 0.572 74 S N 1.884 117.217 115.700 -0.611 0.000 2.260 74 S HA -0.331 4.157 4.470 0.030 0.000 0.243 74 S C 1.450 175.918 174.600 -0.219 0.000 1.065 74 S CA 2.679 60.623 58.200 -0.426 0.000 2.199 74 S CB -1.894 61.203 63.200 -0.172 0.000 1.307 74 S HN 1.404 nan 8.310 nan 0.000 0.497 75 V N 0.835 120.650 119.914 -0.166 0.000 2.515 75 V HA 0.284 4.422 4.120 0.030 0.000 0.250 75 V C 2.379 178.372 176.094 -0.168 0.000 1.058 75 V CA 2.518 64.713 62.300 -0.176 0.000 1.064 75 V CB -1.467 30.186 31.823 -0.283 0.000 0.675 75 V HN 0.886 nan 8.190 nan 0.000 0.461 76 G N -0.522 108.177 108.800 -0.167 0.000 2.441 76 G HA2 0.172 4.149 3.960 0.030 0.000 0.212 76 G HA3 0.172 4.149 3.960 0.030 0.000 0.212 76 G C 1.650 176.445 174.900 -0.173 0.000 1.164 76 G CA 0.765 45.795 45.100 -0.118 0.000 0.811 76 G HN 0.780 nan 8.290 nan 0.000 0.535 77 A N 0.429 123.083 122.820 -0.277 0.000 1.929 77 A HA 0.220 4.557 4.320 0.030 0.000 0.216 77 A C 2.285 179.369 177.584 -0.834 0.000 1.176 77 A CA 0.954 52.711 52.037 -0.467 0.000 0.628 77 A CB -0.334 18.374 19.000 -0.488 0.000 0.816 77 A HN 0.254 nan 8.150 nan 0.000 0.444 78 L N 0.898 121.719 121.223 -0.671 0.000 2.046 78 L HA -0.177 4.181 4.340 0.030 0.000 0.208 78 L C 2.982 179.713 176.870 -0.231 0.000 1.077 78 L CA 2.372 56.885 54.840 -0.545 0.000 0.747 78 L CB -0.652 41.272 42.059 -0.225 0.000 0.896 78 L HN 0.571 nan 8.230 nan 0.000 0.432 79 S N -1.117 114.496 115.700 -0.146 0.000 2.371 79 S HA -0.088 4.400 4.470 0.030 0.000 0.224 79 S C 2.155 176.733 174.600 -0.037 0.000 1.029 79 S CA 0.651 58.830 58.200 -0.035 0.000 0.978 79 S CB -0.784 62.408 63.200 -0.013 0.000 0.833 79 S HN 0.313 nan 8.310 nan 0.000 0.466 80 A N 1.398 124.163 122.820 -0.093 0.000 2.024 80 A HA 0.062 4.400 4.320 0.030 0.000 0.220 80 A C 1.842 179.466 177.584 0.067 0.000 1.164 80 A CA 1.220 53.221 52.037 -0.060 0.000 0.643 80 A CB -1.055 17.918 19.000 -0.045 0.000 0.806 80 A HN 0.468 nan 8.150 nan 0.000 0.451 81 F N 0.618 120.548 119.950 -0.033 0.000 2.154 81 F HA -0.200 4.346 4.527 0.033 0.000 0.301 81 F C 2.182 177.982 175.800 -0.001 0.000 1.087 81 F CA 1.238 59.224 58.000 -0.022 0.000 1.274 81 F CB -1.032 37.965 39.000 -0.005 0.000 1.009 81 F HN 0.332 nan 8.300 nan 0.000 0.485 82 D N 0.022 120.561 120.400 0.232 0.000 2.117 82 D HA -0.139 4.518 4.640 0.030 0.000 0.197 82 D C 2.248 178.613 176.300 0.108 0.000 0.987 82 D CA 1.384 55.573 54.000 0.315 0.000 0.829 82 D CB -0.169 40.833 40.800 0.337 0.000 0.961 82 D HN 0.191 nan 8.370 nan 0.000 0.460 83 A N 0.508 123.134 122.820 -0.324 0.000 1.930 83 A HA -0.093 4.244 4.320 0.030 0.000 0.217 83 A C 2.250 179.627 177.584 -0.346 0.000 1.175 83 A CA 0.715 52.296 52.037 -0.761 0.000 0.627 83 A CB -0.387 18.014 19.000 -0.998 0.000 0.815 83 A HN 0.250 nan 8.150 nan 0.000 0.443 84 I N 0.046 120.513 120.570 -0.172 0.000 2.252 84 I HA -0.140 4.047 4.170 0.030 0.000 0.245 84 I C 2.670 178.651 176.117 -0.227 0.000 1.102 84 I CA 1.364 62.599 61.300 -0.108 0.000 1.385 84 I CB -1.938 36.080 38.000 0.031 0.000 1.064 84 I HN 0.337 nan 8.210 nan 0.000 0.414 85 G N 0.852 109.456 108.800 -0.327 0.000 2.440 85 G HA2 -0.216 3.762 3.960 0.030 0.000 0.218 85 G HA3 -0.216 3.762 3.960 0.030 0.000 0.218 85 G C 1.764 175.816 174.900 -1.414 0.000 1.154 85 G CA 0.930 45.631 45.100 -0.665 0.000 0.767 85 G HN 0.467 nan 8.290 nan 0.000 0.552 86 G N 1.195 108.988 108.800 -1.678 0.000 2.446 86 G HA2 -0.020 3.958 3.960 0.030 0.000 0.217 86 G HA3 -0.020 3.958 3.960 0.030 0.000 0.217 86 G C 2.076 176.684 174.900 -0.487 0.000 1.168 86 G CA 1.647 45.863 45.100 -1.474 0.000 0.771 86 G HN 0.684 nan 8.290 nan 0.000 0.551 87 A N -0.264 122.403 122.820 -0.254 0.000 1.933 87 A HA -0.054 4.283 4.320 0.030 0.000 0.218 87 A C 2.219 179.747 177.584 -0.094 0.000 1.175 87 A CA 1.754 53.739 52.037 -0.086 0.000 0.628 87 A CB -0.667 18.315 19.000 -0.030 0.000 0.814 87 A HN 0.456 nan 8.150 nan 0.000 0.444 88 Y N 0.479 120.637 120.300 -0.236 0.000 2.145 88 Y HA -0.134 4.440 4.550 0.040 0.000 0.286 88 Y C 2.737 178.553 175.900 -0.141 0.000 1.145 88 Y CA 1.401 59.395 58.100 -0.177 0.000 1.148 88 Y CB -0.528 37.818 38.460 -0.191 0.000 0.981 88 Y HN 0.313 nan 8.280 nan 0.000 0.507 89 A N -0.231 122.608 122.820 0.032 0.000 1.972 89 A HA -0.145 4.193 4.320 0.030 0.000 0.219 89 A C 1.783 179.381 177.584 0.023 0.000 1.169 89 A CA 1.883 53.976 52.037 0.093 0.000 0.635 89 A CB -0.389 18.730 19.000 0.199 0.000 0.810 89 A HN 0.511 nan 8.150 nan 0.000 0.446 90 E N 0.096 120.278 120.200 -0.030 0.000 2.465 90 E HA 0.046 4.414 4.350 0.030 0.000 0.195 90 E C -0.569 176.014 176.600 -0.029 0.000 1.028 90 E CA -0.230 56.160 56.400 -0.016 0.000 0.899 90 E CB -0.153 29.545 29.700 -0.003 0.000 1.032 90 E HN 0.585 nan 8.360 nan 0.000 0.468 91 N N 0.749 119.394 118.700 -0.092 0.000 2.738 91 N HA -0.199 4.559 4.740 0.030 0.000 0.249 91 N C -0.757 174.705 175.510 -0.081 0.000 1.047 91 N CA 0.647 53.621 53.050 -0.126 0.000 0.707 91 N CB -1.555 36.870 38.487 -0.103 0.000 0.937 91 N HN 0.216 nan 8.380 nan 0.000 0.545 92 L N 0.421 121.607 121.223 -0.061 0.000 2.362 92 L HA 0.466 4.824 4.340 0.030 0.000 0.275 92 L C -2.082 174.775 176.870 -0.021 0.000 0.998 92 L CA -1.807 53.026 54.840 -0.011 0.000 0.820 92 L CB 2.156 44.246 42.059 0.052 0.000 1.270 92 L HN -0.211 nan 8.230 nan 0.000 0.415 93 P HA 0.113 nan 4.420 nan 0.000 0.260 93 P C -0.653 176.665 177.300 0.030 0.000 1.651 93 P CA -0.063 63.031 63.100 -0.010 0.000 1.139 93 P CB 0.376 32.066 31.700 -0.017 0.000 1.756 94 V N 5.494 125.427 119.914 0.032 0.000 2.394 94 V HA 0.303 4.441 4.120 0.030 0.000 0.282 94 V C 0.663 176.785 176.094 0.047 0.000 1.031 94 V CA -0.594 61.741 62.300 0.058 0.000 0.881 94 V CB 1.489 33.347 31.823 0.060 0.000 0.982 94 V HN 0.291 nan 8.190 nan 0.000 0.451 95 I N 5.994 126.594 120.570 0.050 0.000 2.297 95 I HA 0.272 4.459 4.170 0.030 0.000 0.291 95 I C -0.277 175.867 176.117 0.046 0.000 1.033 95 I CA -0.337 60.983 61.300 0.033 0.000 1.253 95 I CB 1.201 39.206 38.000 0.008 0.000 1.396 95 I HN 0.414 nan 8.210 nan 0.000 0.476 96 L N 8.964 130.225 121.223 0.064 0.000 2.281 96 L HA 0.482 4.840 4.340 0.030 0.000 0.285 96 L C -0.618 176.239 176.870 -0.021 0.000 1.074 96 L CA 0.212 55.097 54.840 0.075 0.000 0.817 96 L CB 0.487 42.659 42.059 0.188 0.000 1.168 96 L HN 0.383 nan 8.230 nan 0.000 0.434 97 I N 4.330 124.880 120.570 -0.034 0.000 2.389 97 I HA 0.380 4.567 4.170 0.030 0.000 0.288 97 I C 0.010 176.085 176.117 -0.071 0.000 0.999 97 I CA 0.001 61.236 61.300 -0.108 0.000 1.129 97 I CB 1.769 39.727 38.000 -0.069 0.000 1.288 97 I HN 0.578 nan 8.210 nan 0.000 0.444 98 S N 3.974 119.592 115.700 -0.138 0.000 2.475 98 S HA 0.747 5.235 4.470 0.030 0.000 0.298 98 S C 0.297 174.909 174.600 0.020 0.000 1.119 98 S CA -0.623 57.566 58.200 -0.018 0.000 1.085 98 S CB 1.002 64.223 63.200 0.036 0.000 1.028 98 S HN 0.799 nan 8.310 nan 0.000 0.489 99 G N 2.194 111.049 108.800 0.093 0.000 2.614 99 G HA2 0.547 4.524 3.960 0.030 0.000 0.239 99 G HA3 0.547 4.524 3.960 0.030 0.000 0.239 99 G C -0.138 174.822 174.900 0.099 0.000 1.240 99 G CA 0.187 45.364 45.100 0.127 0.000 0.842 99 G HN 1.158 nan 8.290 nan 0.000 0.584 100 A N 1.773 124.571 122.820 -0.036 0.000 2.588 100 A HA 0.867 5.205 4.320 0.030 0.000 0.290 100 A C -2.950 174.357 177.584 -0.461 0.000 1.136 100 A CA -1.281 50.534 52.037 -0.370 0.000 0.681 100 A CB 1.104 20.040 19.000 -0.106 0.000 1.282 100 A HN 0.515 nan 8.150 nan 0.000 0.421 101 P HA 0.017 nan 4.420 nan 0.000 0.268 101 P C -0.306 176.922 177.300 -0.120 0.000 1.208 101 P CA -0.220 62.587 63.100 -0.488 0.000 0.777 101 P CB 0.331 31.524 31.700 -0.845 0.000 0.875 102 N N 2.881 121.568 118.700 -0.022 0.000 2.293 102 N HA -0.118 4.640 4.740 0.030 0.000 0.253 102 N C 1.004 176.525 175.510 0.019 0.000 1.248 102 N CA 0.268 53.334 53.050 0.026 0.000 0.845 102 N CB 0.296 38.803 38.487 0.033 0.000 1.073 102 N HN 0.361 nan 8.380 nan 0.000 0.464 103 N N 3.334 122.090 118.700 0.092 0.000 2.512 103 N HA -0.101 4.657 4.740 0.030 0.000 0.183 103 N C 0.401 175.977 175.510 0.110 0.000 1.073 103 N CA 0.767 53.915 53.050 0.163 0.000 0.911 103 N CB -0.297 38.279 38.487 0.148 0.000 0.964 103 N HN 0.469 nan 8.380 nan 0.000 0.447 104 N N 0.735 119.463 118.700 0.048 0.000 2.512 104 N HA -0.071 4.687 4.740 0.030 0.000 0.183 104 N C 0.030 175.519 175.510 -0.034 0.000 1.073 104 N CA 0.675 53.737 53.050 0.021 0.000 0.911 104 N CB 0.004 38.516 38.487 0.043 0.000 0.964 104 N HN 0.350 nan 8.380 nan 0.000 0.447 105 D N -0.036 120.312 120.400 -0.088 0.000 2.355 105 D HA -0.011 4.646 4.640 0.030 0.000 0.218 105 D C 0.312 176.462 176.300 -0.251 0.000 1.004 105 D CA 0.402 54.308 54.000 -0.157 0.000 0.880 105 D CB 0.075 40.775 40.800 -0.167 0.000 0.911 105 D HN 0.325 nan 8.370 nan 0.000 0.528 106 H N 0.493 119.513 119.070 -0.083 0.000 2.683 106 H HA 0.316 4.889 4.556 0.027 0.000 0.339 106 H C 1.064 176.339 175.328 -0.090 0.000 1.081 106 H CA 0.118 56.125 56.048 -0.068 0.000 1.432 106 H CB 1.206 30.845 29.762 -0.205 0.000 1.462 106 H HN -0.040 nan 8.280 nan 0.000 0.557 107 A N 2.133 124.981 122.820 0.046 0.000 2.791 107 A HA -0.187 4.151 4.320 0.030 0.000 0.292 107 A C 1.184 178.720 177.584 -0.081 0.000 1.487 107 A CA 1.078 53.110 52.037 -0.009 0.000 0.760 107 A CB -1.872 17.125 19.000 -0.005 0.000 1.031 107 A HN 0.883 nan 8.150 nan 0.000 0.503 108 A N -1.131 121.591 122.820 -0.164 0.000 2.600 108 A HA 0.611 4.949 4.320 0.030 0.000 0.252 108 A C 2.042 179.453 177.584 -0.287 0.000 1.200 108 A CA 1.251 53.077 52.037 -0.351 0.000 0.981 108 A CB -0.373 18.164 19.000 -0.772 0.000 1.207 108 A HN 2.602 nan 8.150 nan 0.000 0.577 109 G N 0.411 109.160 108.800 -0.086 0.000 2.273 109 G HA2 -0.268 3.710 3.960 0.030 0.000 0.280 109 G HA3 -0.268 3.710 3.960 0.030 0.000 0.280 109 G C -0.188 174.829 174.900 0.195 0.000 1.047 109 G CA 0.671 45.799 45.100 0.047 0.000 0.869 109 G HN 0.838 nan 8.290 nan 0.000 0.502 110 H N -1.187 117.933 119.070 0.083 0.000 2.488 110 H HA 0.460 5.034 4.556 0.030 0.000 0.322 110 H C 0.001 175.433 175.328 0.172 0.000 1.078 110 H CA -1.212 54.893 56.048 0.095 0.000 1.260 110 H CB 1.908 31.706 29.762 0.059 0.000 1.425 110 H HN 0.106 nan 8.280 nan 0.000 0.471 111 V N 5.991 126.053 119.914 0.246 0.000 2.465 111 V HA 0.190 4.327 4.120 0.030 0.000 0.279 111 V C 0.134 176.360 176.094 0.221 0.000 1.045 111 V CA -0.373 62.071 62.300 0.239 0.000 0.938 111 V CB 1.009 32.917 31.823 0.143 0.000 0.986 111 V HN 0.533 nan 8.190 nan 0.000 0.467 112 L N 4.400 125.793 121.223 0.283 0.000 2.341 112 L HA 0.575 4.933 4.340 0.030 0.000 0.267 112 L C 0.222 177.205 176.870 0.188 0.000 1.009 112 L CA -1.011 53.925 54.840 0.161 0.000 0.819 112 L CB 1.836 43.854 42.059 -0.068 0.000 1.323 112 L HN 0.776 nan 8.230 nan 0.000 0.425 113 H N 1.103 120.222 119.070 0.081 0.000 2.852 113 H HA -0.000 4.575 4.556 0.032 0.000 0.362 113 H C -0.076 175.359 175.328 0.179 0.000 1.122 113 H CA 0.352 56.416 56.048 0.025 0.000 1.419 113 H CB 0.450 30.092 29.762 -0.200 0.000 1.401 113 H HN 0.746 nan 8.280 nan 0.000 0.609 114 H N -1.412 117.802 119.070 0.240 0.000 3.882 114 H HA -0.177 4.396 4.556 0.028 0.000 0.165 114 H C 0.421 175.908 175.328 0.265 0.000 0.896 114 H CA 0.972 57.159 56.048 0.233 0.000 1.243 114 H CB -1.724 28.200 29.762 0.270 0.000 0.958 114 H HN 0.922 nan 8.280 nan 0.000 0.400 115 A N 0.175 123.240 122.820 0.408 0.000 2.452 115 A HA 0.689 5.027 4.320 0.030 0.000 0.285 115 A C 1.483 179.216 177.584 0.248 0.000 1.209 115 A CA -0.125 52.195 52.037 0.471 0.000 0.940 115 A CB 0.432 19.866 19.000 0.722 0.000 1.440 115 A HN 0.105 nan 8.150 nan 0.000 0.480 116 L N -0.106 121.179 121.223 0.104 0.000 2.552 116 L HA 0.223 4.581 4.340 0.030 0.000 0.227 116 L C 1.624 178.496 176.870 0.003 0.000 1.146 116 L CA 1.047 55.861 54.840 -0.043 0.000 0.858 116 L CB -0.250 41.654 42.059 -0.258 0.000 0.969 116 L HN 1.178 nan 8.230 nan 0.000 0.451 117 G N -0.419 108.419 108.800 0.064 0.000 2.179 117 G HA2 -0.217 3.761 3.960 0.030 0.000 0.220 117 G HA3 -0.217 3.761 3.960 0.030 0.000 0.220 117 G C 0.340 175.257 174.900 0.030 0.000 0.990 117 G CA -0.245 44.890 45.100 0.058 0.000 0.646 117 G HN 0.301 nan 8.290 nan 0.000 0.517 118 K N -0.420 119.971 120.400 -0.015 0.000 2.416 118 K HA 0.650 4.988 4.320 0.030 0.000 0.244 118 K C 1.467 178.006 176.600 -0.102 0.000 1.044 118 K CA 0.058 56.306 56.287 -0.063 0.000 0.972 118 K CB 0.758 33.189 32.500 -0.115 0.000 1.286 118 K HN 0.193 nan 8.250 nan 0.000 0.500 119 T N -2.328 112.141 114.554 -0.143 0.000 3.134 119 T HA 0.090 4.457 4.350 0.030 0.000 0.260 119 T C -0.397 174.082 174.700 -0.370 0.000 1.027 119 T CA -0.464 61.558 62.100 -0.131 0.000 0.913 119 T CB -0.375 68.498 68.868 0.009 0.000 1.046 119 T HN 0.549 nan 8.240 nan 0.000 0.553 120 D N 0.327 120.383 120.400 -0.573 0.000 2.342 120 D HA 0.309 4.966 4.640 0.030 0.000 0.243 120 D C -0.990 174.837 176.300 -0.789 0.000 1.019 120 D CA -1.280 52.447 54.000 -0.456 0.000 0.864 120 D CB 0.892 41.628 40.800 -0.107 0.000 1.315 120 D HN 0.181 nan 8.370 nan 0.000 0.468 121 Y N -0.119 120.277 120.300 0.161 0.000 2.672 121 Y HA 0.139 4.709 4.550 0.033 0.000 0.272 121 Y C 1.065 177.099 175.900 0.223 0.000 1.055 121 Y CA -0.633 57.572 58.100 0.176 0.000 1.151 121 Y CB 0.103 38.580 38.460 0.029 0.000 1.190 121 Y HN 0.612 nan 8.280 nan 0.000 0.574 122 H N -2.193 117.033 119.070 0.259 0.000 2.551 122 H HA -0.007 4.549 4.556 -0.000 0.000 0.271 122 H C 1.413 176.831 175.328 0.151 0.000 0.984 122 H CA 0.341 56.516 56.048 0.212 0.000 1.164 122 H CB -0.468 29.398 29.762 0.174 0.000 1.437 122 H HN 0.553 nan 8.280 nan 0.000 0.550 123 Y N 1.613 121.853 120.300 -0.100 0.000 2.165 123 Y HA -0.191 4.366 4.550 0.011 0.000 0.286 123 Y C 2.569 178.509 175.900 0.067 0.000 1.155 123 Y CA 1.503 59.584 58.100 -0.032 0.000 1.164 123 Y CB -0.648 37.767 38.460 -0.076 0.000 0.978 123 Y HN 0.203 nan 8.280 nan 0.000 0.513 124 Q N 0.458 119.975 119.800 -0.471 0.000 2.046 124 Q HA -0.170 4.188 4.340 0.030 0.000 0.200 124 Q C 2.267 178.221 176.000 -0.076 0.000 0.975 124 Q CA 1.689 57.347 55.803 -0.242 0.000 0.836 124 Q CB -0.227 28.215 28.738 -0.493 0.000 0.896 124 Q HN 0.597 nan 8.270 nan 0.000 0.428 125 L N 1.203 122.412 121.223 -0.023 0.000 2.012 125 L HA -0.201 4.157 4.340 0.030 0.000 0.210 125 L C 2.030 178.826 176.870 -0.123 0.000 1.073 125 L CA 1.931 56.720 54.840 -0.086 0.000 0.748 125 L CB -0.458 41.693 42.059 0.153 0.000 0.891 125 L HN 0.189 nan 8.230 nan 0.000 0.431 126 E N -0.474 119.734 120.200 0.014 0.000 2.110 126 E HA -0.228 4.139 4.350 0.030 0.000 0.193 126 E C 2.221 178.788 176.600 -0.054 0.000 0.988 126 E CA 1.780 58.192 56.400 0.020 0.000 0.804 126 E CB -0.396 29.384 29.700 0.133 0.000 0.745 126 E HN 0.606 nan 8.360 nan 0.000 0.458 127 M N 0.283 119.858 119.600 -0.042 0.000 2.117 127 M HA -0.123 4.375 4.480 0.030 0.000 0.262 127 M C 2.368 178.415 176.300 -0.422 0.000 1.065 127 M CA 1.640 56.878 55.300 -0.104 0.000 1.114 127 M CB -0.312 32.365 32.600 0.129 0.000 1.361 127 M HN 0.054 nan 8.290 nan 0.000 0.408 128 A N 0.293 122.730 122.820 -0.637 0.000 2.019 128 A HA -0.165 4.173 4.320 0.030 0.000 0.219 128 A C 2.030 179.297 177.584 -0.529 0.000 1.164 128 A CA 1.545 53.016 52.037 -0.943 0.000 0.644 128 A CB -0.557 17.689 19.000 -1.257 0.000 0.805 128 A HN 0.443 nan 8.150 nan 0.000 0.449 129 K N 0.023 120.222 120.400 -0.335 0.000 2.209 129 K HA -0.091 4.246 4.320 0.030 0.000 0.204 129 K C 1.283 177.764 176.600 -0.200 0.000 1.048 129 K CA 1.139 57.309 56.287 -0.194 0.000 0.940 129 K CB -0.174 32.259 32.500 -0.111 0.000 0.729 129 K HN 0.487 nan 8.250 nan 0.000 0.451 130 N N 1.110 119.666 118.700 -0.240 0.000 2.396 130 N HA -0.075 4.682 4.740 0.030 0.000 0.180 130 N C 1.432 176.753 175.510 -0.315 0.000 1.028 130 N CA 1.081 53.996 53.050 -0.225 0.000 0.893 130 N CB 0.255 38.633 38.487 -0.180 0.000 0.967 130 N HN 0.385 nan 8.380 nan 0.000 0.440 131 I N -2.535 117.811 120.570 -0.373 0.000 3.994 131 I HA 0.255 4.442 4.170 0.030 0.000 0.323 131 I C -0.246 175.670 176.117 -0.335 0.000 1.501 131 I CA -0.469 60.567 61.300 -0.440 0.000 1.112 131 I CB 0.576 38.365 38.000 -0.351 0.000 1.254 131 I HN -0.234 nan 8.210 nan 0.000 0.495 132 T N -2.792 111.641 114.554 -0.202 0.000 2.901 132 T HA 0.760 5.128 4.350 0.030 0.000 0.293 132 T C 0.673 175.471 174.700 0.162 0.000 1.084 132 T CA -0.104 62.027 62.100 0.052 0.000 1.008 132 T CB 2.460 71.334 68.868 0.010 0.000 1.170 132 T HN 0.019 nan 8.240 nan 0.000 0.509 133 A N 0.279 123.217 122.820 0.198 0.000 2.081 133 A HA 0.745 5.083 4.320 0.030 0.000 0.214 133 A C 1.116 178.734 177.584 0.056 0.000 1.158 133 A CA 0.586 52.704 52.037 0.134 0.000 0.724 133 A CB -0.526 18.501 19.000 0.044 0.000 0.826 133 A HN 1.561 nan 8.150 nan 0.000 0.463 134 A N -1.421 121.423 122.820 0.040 0.000 2.574 134 A HA 0.736 5.073 4.320 0.030 0.000 0.297 134 A C -0.792 176.845 177.584 0.087 0.000 1.062 134 A CA 0.137 52.203 52.037 0.048 0.000 0.686 134 A CB 0.893 19.855 19.000 -0.065 0.000 1.285 134 A HN 1.606 nan 8.150 nan 0.000 0.403 135 A N 1.775 124.669 122.820 0.124 0.000 2.466 135 A HA 0.725 5.063 4.320 0.030 0.000 0.284 135 A C -1.345 176.355 177.584 0.193 0.000 1.049 135 A CA -0.382 51.780 52.037 0.208 0.000 0.760 135 A CB 1.166 20.231 19.000 0.109 0.000 1.274 135 A HN 0.622 nan 8.150 nan 0.000 0.412 136 E N 1.033 121.351 120.200 0.196 0.000 2.256 136 E HA 0.623 4.991 4.350 0.030 0.000 0.268 136 E C -0.592 176.013 176.600 0.008 0.000 0.877 136 E CA -0.534 55.912 56.400 0.076 0.000 0.757 136 E CB 2.357 32.078 29.700 0.035 0.000 1.183 136 E HN 0.873 nan 8.360 nan 0.000 0.418 137 A N 3.703 126.471 122.820 -0.087 0.000 2.301 137 A HA 0.662 5.000 4.320 0.030 0.000 0.312 137 A C -0.148 177.130 177.584 -0.510 0.000 1.182 137 A CA -0.553 51.296 52.037 -0.313 0.000 0.826 137 A CB 0.291 19.037 19.000 -0.422 0.000 1.134 137 A HN 0.574 nan 8.150 nan 0.000 0.501 138 I N 2.475 122.761 120.570 -0.473 0.000 2.355 138 I HA 0.273 4.461 4.170 0.030 0.000 0.288 138 I C -0.482 175.431 176.117 -0.340 0.000 0.999 138 I CA -0.118 60.970 61.300 -0.352 0.000 1.163 138 I CB 1.119 39.011 38.000 -0.181 0.000 1.316 138 I HN 0.792 nan 8.210 nan 0.000 0.454 139 Y N 2.940 123.209 120.300 -0.051 0.000 2.498 139 Y HA 0.126 4.689 4.550 0.023 0.000 0.259 139 Y C 1.327 177.207 175.900 -0.033 0.000 1.086 139 Y CA -0.350 57.717 58.100 -0.055 0.000 1.287 139 Y CB 0.369 38.756 38.460 -0.121 0.000 1.146 139 Y HN 0.508 nan 8.280 nan 0.000 0.523 140 T N -2.855 111.751 114.554 0.086 0.000 2.906 140 T HA 0.340 4.708 4.350 0.030 0.000 0.295 140 T C -2.281 172.417 174.700 -0.003 0.000 1.061 140 T CA -2.371 59.755 62.100 0.043 0.000 1.000 140 T CB 2.804 71.692 68.868 0.034 0.000 1.103 140 T HN -0.297 nan 8.240 nan 0.000 0.486 141 P HA -0.012 nan 4.420 nan 0.000 0.218 141 P C 0.904 178.167 177.300 -0.062 0.000 1.149 141 P CA 1.029 64.110 63.100 -0.032 0.000 0.817 141 P CB 0.178 31.871 31.700 -0.012 0.000 0.785 142 E N 0.303 120.475 120.200 -0.046 0.000 2.204 142 E HA -0.138 4.230 4.350 0.030 0.000 0.194 142 E C 1.825 178.376 176.600 -0.081 0.000 0.989 142 E CA 0.925 57.291 56.400 -0.058 0.000 0.824 142 E CB -0.566 29.114 29.700 -0.034 0.000 0.756 142 E HN 0.461 nan 8.360 nan 0.000 0.477 143 E N -0.032 120.123 120.200 -0.074 0.000 2.435 143 E HA 0.043 4.411 4.350 0.030 0.000 0.195 143 E C 1.790 178.315 176.600 -0.125 0.000 1.029 143 E CA 0.415 56.764 56.400 -0.086 0.000 0.865 143 E CB 0.128 29.790 29.700 -0.063 0.000 0.833 143 E HN 0.258 nan 8.360 nan 0.000 0.510 144 A N 2.160 124.884 122.820 -0.160 0.000 1.873 144 A HA -0.066 4.272 4.320 0.030 0.000 0.215 144 A C -0.349 177.051 177.584 -0.306 0.000 1.186 144 A CA 0.899 52.814 52.037 -0.203 0.000 0.616 144 A CB -1.260 17.620 19.000 -0.200 0.000 0.823 144 A HN 0.106 nan 8.150 nan 0.000 0.442 145 P HA -0.155 nan 4.420 nan 0.000 0.215 145 P C 1.772 178.936 177.300 -0.226 0.000 1.157 145 P CA 2.138 64.814 63.100 -0.708 0.000 0.868 145 P CB -0.132 31.153 31.700 -0.692 0.000 0.788 146 A N -0.386 122.350 122.820 -0.140 0.000 1.902 146 A HA -0.211 4.127 4.320 0.030 0.000 0.217 146 A C 2.101 179.680 177.584 -0.008 0.000 1.181 146 A CA 1.804 53.811 52.037 -0.049 0.000 0.623 146 A CB -1.028 17.939 19.000 -0.057 0.000 0.818 146 A HN 0.138 nan 8.150 nan 0.000 0.443 147 K N -0.519 119.859 120.400 -0.037 0.000 2.062 147 K HA 0.054 4.392 4.320 0.030 0.000 0.205 147 K C 1.772 178.388 176.600 0.027 0.000 1.051 147 K CA 1.278 57.569 56.287 0.006 0.000 0.941 147 K CB -0.291 32.184 32.500 -0.043 0.000 0.719 147 K HN 0.506 nan 8.250 nan 0.000 0.440 148 I N 1.523 122.090 120.570 -0.006 0.000 2.142 148 I HA -0.297 3.891 4.170 0.030 0.000 0.240 148 I C 1.657 177.806 176.117 0.054 0.000 1.078 148 I CA 1.281 62.600 61.300 0.031 0.000 1.343 148 I CB -0.274 37.779 38.000 0.089 0.000 1.046 148 I HN 0.140 nan 8.210 nan 0.000 0.405 149 D N -0.329 120.127 120.400 0.093 0.000 2.104 149 D HA -0.250 4.408 4.640 0.030 0.000 0.194 149 D C 1.986 178.309 176.300 0.038 0.000 0.994 149 D CA 1.565 55.606 54.000 0.068 0.000 0.830 149 D CB -0.529 40.326 40.800 0.092 0.000 0.959 149 D HN 0.411 nan 8.370 nan 0.000 0.452 150 H N 0.850 119.909 119.070 -0.020 0.000 2.290 150 H HA -0.125 4.447 4.556 0.026 0.000 0.298 150 H C 2.043 177.354 175.328 -0.027 0.000 1.087 150 H CA 2.693 58.725 56.048 -0.025 0.000 1.291 150 H CB -0.381 29.367 29.762 -0.023 0.000 1.369 150 H HN 0.069 nan 8.280 nan 0.000 0.492 151 V N -1.018 118.782 119.914 -0.189 0.000 2.427 151 V HA -0.133 4.005 4.120 0.030 0.000 0.248 151 V C 2.452 178.439 176.094 -0.178 0.000 1.051 151 V CA 1.943 64.111 62.300 -0.221 0.000 1.048 151 V CB -0.794 30.982 31.823 -0.077 0.000 0.666 151 V HN 0.460 nan 8.190 nan 0.000 0.456 152 I N -0.030 120.463 120.570 -0.128 0.000 2.252 152 I HA -0.162 4.026 4.170 0.030 0.000 0.245 152 I C 2.865 178.873 176.117 -0.182 0.000 1.102 152 I CA 1.836 63.056 61.300 -0.134 0.000 1.385 152 I CB -0.408 37.523 38.000 -0.115 0.000 1.064 152 I HN 0.258 nan 8.210 nan 0.000 0.414 153 K N 0.281 120.572 120.400 -0.181 0.000 2.063 153 K HA -0.159 4.179 4.320 0.030 0.000 0.208 153 K C 2.112 178.604 176.600 -0.179 0.000 1.048 153 K CA 1.985 58.163 56.287 -0.182 0.000 0.928 153 K CB -0.311 32.120 32.500 -0.116 0.000 0.713 153 K HN 0.312 nan 8.250 nan 0.000 0.442 154 T N 1.107 115.519 114.554 -0.237 0.000 2.684 154 T HA -0.195 4.172 4.350 0.030 0.000 0.267 154 T C 1.981 176.589 174.700 -0.154 0.000 1.036 154 T CA 1.527 63.496 62.100 -0.219 0.000 1.148 154 T CB -0.333 68.334 68.868 -0.336 0.000 0.863 154 T HN 0.348 nan 8.240 nan 0.000 0.436 155 A N 1.314 124.046 122.820 -0.146 0.000 1.883 155 A HA -0.048 4.290 4.320 0.030 0.000 0.217 155 A C 2.345 179.866 177.584 -0.105 0.000 1.186 155 A CA 1.420 53.392 52.037 -0.109 0.000 0.624 155 A CB -0.938 18.011 19.000 -0.085 0.000 0.822 155 A HN 0.490 nan 8.150 nan 0.000 0.444 156 L N -0.422 120.728 121.223 -0.121 0.000 2.017 156 L HA -0.222 4.136 4.340 0.030 0.000 0.208 156 L C 2.884 179.707 176.870 -0.078 0.000 1.073 156 L CA 1.927 56.705 54.840 -0.103 0.000 0.745 156 L CB -0.602 41.342 42.059 -0.192 0.000 0.894 156 L HN 0.592 nan 8.230 nan 0.000 0.432 157 R N 0.270 120.717 120.500 -0.089 0.000 2.119 157 R HA -0.078 4.280 4.340 0.030 0.000 0.222 157 R C 1.606 177.853 176.300 -0.087 0.000 1.088 157 R CA 1.122 57.182 56.100 -0.067 0.000 0.984 157 R CB -0.365 29.905 30.300 -0.050 0.000 0.884 157 R HN 0.379 nan 8.270 nan 0.000 0.447 158 E N 0.870 121.009 120.200 -0.101 0.000 2.442 158 E HA 0.037 4.405 4.350 0.030 0.000 0.195 158 E C -0.358 176.154 176.600 -0.146 0.000 1.030 158 E CA -0.156 56.172 56.400 -0.120 0.000 0.869 158 E CB 0.387 30.017 29.700 -0.117 0.000 0.857 158 E HN 0.114 nan 8.360 nan 0.000 0.505 159 K N 1.357 121.681 120.400 -0.126 0.000 3.244 159 K HA -0.140 4.198 4.320 0.030 0.000 0.270 159 K C -0.646 175.845 176.600 -0.182 0.000 1.016 159 K CA 0.830 57.041 56.287 -0.126 0.000 0.754 159 K CB -1.144 31.285 32.500 -0.117 0.000 1.326 159 K HN 0.045 nan 8.250 nan 0.000 0.465 160 K N -0.528 119.761 120.400 -0.184 0.000 2.512 160 K HA 0.512 4.849 4.320 0.030 0.000 0.263 160 K C -2.593 173.941 176.600 -0.109 0.000 0.966 160 K CA -1.941 54.196 56.287 -0.251 0.000 0.851 160 K CB 2.239 34.505 32.500 -0.390 0.000 1.395 160 K HN -0.129 nan 8.250 nan 0.000 0.440 161 P HA 0.258 nan 4.420 nan 0.000 0.276 161 P C -0.424 176.905 177.300 0.047 0.000 1.244 161 P CA -0.457 62.653 63.100 0.016 0.000 0.801 161 P CB 0.978 32.701 31.700 0.038 0.000 1.006 162 V N -0.822 119.121 119.914 0.048 0.000 3.130 162 V HA 0.634 4.772 4.120 0.030 0.000 0.310 162 V C -1.498 174.674 176.094 0.131 0.000 1.158 162 V CA -1.132 61.207 62.300 0.065 0.000 1.029 162 V CB 2.049 33.874 31.823 0.003 0.000 1.057 162 V HN 0.573 nan 8.190 nan 0.000 0.436 163 Y N 1.740 122.040 120.300 -0.001 0.000 2.446 163 Y HA 0.861 5.440 4.550 0.048 0.000 0.345 163 Y C -1.278 174.631 175.900 0.016 0.000 0.984 163 Y CA -0.975 57.139 58.100 0.023 0.000 1.058 163 Y CB 1.941 40.416 38.460 0.025 0.000 1.220 163 Y HN 0.833 nan 8.280 nan 0.000 0.455 164 L N 5.696 126.570 121.223 -0.581 0.000 2.422 164 L HA 0.508 4.866 4.340 0.030 0.000 0.264 164 L C -1.343 175.032 176.870 -0.826 0.000 0.984 164 L CA -0.882 53.641 54.840 -0.529 0.000 0.819 164 L CB 2.554 44.465 42.059 -0.246 0.000 1.330 164 L HN 0.742 nan 8.230 nan 0.000 0.410 165 E N 2.875 122.754 120.200 -0.535 0.000 2.288 165 E HA 0.748 5.116 4.350 0.030 0.000 0.268 165 E C -1.348 175.154 176.600 -0.163 0.000 0.885 165 E CA -0.823 55.408 56.400 -0.282 0.000 0.767 165 E CB 2.896 32.558 29.700 -0.064 0.000 1.220 165 E HN 0.430 nan 8.360 nan 0.000 0.427 166 I N 1.838 122.359 120.570 -0.083 0.000 2.468 166 I HA 0.387 4.575 4.170 0.030 0.000 0.285 166 I C -0.141 175.984 176.117 0.014 0.000 1.039 166 I CA -1.088 60.183 61.300 -0.048 0.000 1.074 166 I CB 1.907 39.886 38.000 -0.035 0.000 1.228 166 I HN 0.784 nan 8.210 nan 0.000 0.436 167 A N 4.376 127.228 122.820 0.054 0.000 2.565 167 A HA -0.009 4.329 4.320 0.030 0.000 0.237 167 A C 1.445 179.077 177.584 0.081 0.000 1.053 167 A CA 0.079 52.179 52.037 0.105 0.000 0.755 167 A CB -0.000 19.110 19.000 0.183 0.000 0.980 167 A HN 1.113 nan 8.150 nan 0.000 0.506 168 C N 1.814 121.173 119.300 0.098 0.000 2.432 168 C HA -0.068 4.410 4.460 0.030 0.000 0.280 168 C C 1.734 176.774 174.990 0.082 0.000 1.353 168 C CA 0.773 59.860 59.018 0.115 0.000 1.766 168 C CB -1.332 26.521 27.740 0.189 0.000 1.924 168 C HN 0.905 nan 8.230 nan 0.000 0.509 169 N N 2.425 121.169 118.700 0.074 0.000 2.383 169 N HA 0.019 4.776 4.740 0.030 0.000 0.192 169 N C 1.056 176.595 175.510 0.049 0.000 1.141 169 N CA 0.845 53.928 53.050 0.056 0.000 0.851 169 N CB -0.686 37.832 38.487 0.052 0.000 0.976 169 N HN 0.871 nan 8.380 nan 0.000 0.465 170 I N -5.218 115.382 120.570 0.050 0.000 4.154 170 I HA 0.488 4.676 4.170 0.030 0.000 0.334 170 I C 1.590 177.726 176.117 0.032 0.000 1.371 170 I CA -0.416 60.907 61.300 0.039 0.000 1.110 170 I CB 0.275 38.298 38.000 0.039 0.000 1.085 170 I HN -0.063 nan 8.210 nan 0.000 0.398 171 A N 1.364 124.206 122.820 0.036 0.000 1.978 171 A HA -0.110 4.228 4.320 0.030 0.000 0.220 171 A C 2.200 179.805 177.584 0.036 0.000 1.170 171 A CA 2.191 54.249 52.037 0.035 0.000 0.636 171 A CB -0.586 18.439 19.000 0.041 0.000 0.810 171 A HN 0.498 nan 8.150 nan 0.000 0.448 172 S N -0.469 115.251 115.700 0.033 0.000 2.557 172 S HA 0.294 4.782 4.470 0.030 0.000 0.223 172 S C 0.440 175.057 174.600 0.029 0.000 0.969 172 S CA -0.290 57.928 58.200 0.030 0.000 0.927 172 S CB -0.113 63.101 63.200 0.024 0.000 0.806 172 S HN 0.401 nan 8.310 nan 0.000 0.489 173 M N 3.129 122.747 119.600 0.029 0.000 2.233 173 M HA 0.305 4.802 4.480 0.030 0.000 0.350 173 M C -2.603 173.716 176.300 0.033 0.000 1.176 173 M CA -2.479 52.836 55.300 0.026 0.000 1.150 173 M CB -0.318 32.295 32.600 0.021 0.000 1.530 173 M HN -0.144 nan 8.290 nan 0.000 0.459 174 P HA 0.247 nan 4.420 nan 0.000 0.272 174 P C -0.817 176.508 177.300 0.041 0.000 1.223 174 P CA -0.421 62.709 63.100 0.050 0.000 0.784 174 P CB 0.521 32.246 31.700 0.042 0.000 0.923 175 C N -0.766 118.574 119.300 0.068 0.000 3.336 175 C HA 0.875 5.353 4.460 0.030 0.000 0.339 175 C C 0.188 175.228 174.990 0.083 0.000 1.468 175 C CA -1.074 57.959 59.018 0.027 0.000 1.287 175 C CB 1.044 28.745 27.740 -0.064 0.000 1.682 175 C HN 0.687 nan 8.230 nan 0.000 0.451 176 A N 0.692 123.534 122.820 0.037 0.000 2.429 176 A HA 0.586 4.923 4.320 0.030 0.000 0.242 176 A C 0.615 178.305 177.584 0.176 0.000 1.088 176 A CA 0.531 52.619 52.037 0.085 0.000 0.784 176 A CB -0.463 18.563 19.000 0.043 0.000 1.038 176 A HN 2.425 nan 8.150 nan 0.000 0.501 177 A N 1.593 124.472 122.820 0.099 0.000 2.302 177 A HA 0.674 5.011 4.320 0.030 0.000 0.285 177 A C -2.226 175.237 177.584 -0.202 0.000 1.105 177 A CA -1.516 50.420 52.037 -0.169 0.000 0.816 177 A CB -0.197 18.767 19.000 -0.058 0.000 1.067 177 A HN 0.695 nan 8.150 nan 0.000 0.489 178 P HA 0.291 nan 4.420 nan 0.000 0.279 178 P C 0.453 177.582 177.300 -0.286 0.000 1.239 178 P CA 0.159 62.922 63.100 -0.562 0.000 0.789 178 P CB 1.019 32.129 31.700 -0.983 0.000 0.933 179 G N 3.415 112.125 108.800 -0.151 0.000 2.489 179 G HA2 0.354 4.332 3.960 0.030 0.000 0.271 179 G HA3 0.354 4.332 3.960 0.030 0.000 0.271 179 G C -2.306 172.544 174.900 -0.083 0.000 1.427 179 G CA -1.017 44.032 45.100 -0.084 0.000 1.057 179 G HN 0.365 nan 8.290 nan 0.000 0.532 180 P HA 0.238 nan 4.420 nan 0.000 0.269 180 P C 0.549 177.845 177.300 -0.006 0.000 1.209 180 P CA 0.364 63.453 63.100 -0.020 0.000 0.776 180 P CB 1.024 32.723 31.700 -0.001 0.000 0.876 181 A N 2.404 125.236 122.820 0.020 0.000 1.969 181 A HA -0.162 4.176 4.320 0.030 0.000 0.218 181 A C 2.146 179.834 177.584 0.174 0.000 1.169 181 A CA 1.924 54.010 52.037 0.082 0.000 0.635 181 A CB -1.635 17.434 19.000 0.116 0.000 0.810 181 A HN 0.624 nan 8.150 nan 0.000 0.445 182 S N 0.619 116.397 115.700 0.130 0.000 2.387 182 S HA -0.152 4.335 4.470 0.030 0.000 0.230 182 S C 2.041 176.732 174.600 0.151 0.000 1.035 182 S CA 1.478 59.771 58.200 0.155 0.000 1.014 182 S CB -0.859 62.381 63.200 0.068 0.000 0.836 182 S HN 1.005 nan 8.310 nan 0.000 0.466 183 A N 2.003 124.868 122.820 0.074 0.000 1.978 183 A HA 0.067 4.405 4.320 0.030 0.000 0.220 183 A C 2.265 179.848 177.584 -0.001 0.000 1.170 183 A CA 1.511 53.569 52.037 0.035 0.000 0.636 183 A CB -0.855 18.150 19.000 0.009 0.000 0.810 183 A HN 0.599 nan 8.150 nan 0.000 0.448 184 L N -2.493 118.697 121.223 -0.055 0.000 2.291 184 L HA -0.041 4.316 4.340 0.030 0.000 0.214 184 L C 1.563 178.175 176.870 -0.430 0.000 1.120 184 L CA 0.735 55.410 54.840 -0.274 0.000 0.799 184 L CB -0.337 41.458 42.059 -0.440 0.000 0.925 184 L HN 0.388 nan 8.230 nan 0.000 0.446 185 F N -1.011 118.930 119.950 -0.015 0.000 2.727 185 F HA 0.126 4.672 4.527 0.031 0.000 0.302 185 F C 0.984 176.782 175.800 -0.003 0.000 1.097 185 F CA -0.712 57.281 58.000 -0.012 0.000 1.330 185 F CB -0.374 38.618 39.000 -0.014 0.000 1.084 185 F HN -0.022 nan 8.300 nan 0.000 0.578 186 N N 1.840 120.605 118.700 0.108 0.000 2.434 186 N HA 0.030 4.787 4.740 0.030 0.000 0.268 186 N C -0.913 174.631 175.510 0.056 0.000 1.256 186 N CA 0.543 53.637 53.050 0.074 0.000 0.914 186 N CB 0.111 38.625 38.487 0.044 0.000 1.088 186 N HN 0.064 nan 8.380 nan 0.000 0.478 187 D N 1.290 121.733 120.400 0.072 0.000 2.596 187 D HA 0.227 4.884 4.640 0.030 0.000 0.234 187 D C -0.951 175.402 176.300 0.089 0.000 1.181 187 D CA -0.557 53.491 54.000 0.081 0.000 0.856 187 D CB 1.154 42.017 40.800 0.104 0.000 1.498 187 D HN 0.393 nan 8.370 nan 0.000 0.446 188 E N 0.360 120.623 120.200 0.106 0.000 2.481 188 E HA 0.363 4.731 4.350 0.030 0.000 0.263 188 E C -0.386 176.221 176.600 0.010 0.000 0.992 188 E CA 0.042 56.485 56.400 0.072 0.000 0.938 188 E CB 0.689 30.450 29.700 0.102 0.000 0.933 188 E HN 0.413 nan 8.360 nan 0.000 0.453 189 A N 2.671 125.438 122.820 -0.088 0.000 2.246 189 A HA 0.311 4.649 4.320 0.030 0.000 0.291 189 A C 0.022 177.355 177.584 -0.418 0.000 1.103 189 A CA -0.581 51.329 52.037 -0.212 0.000 0.844 189 A CB 0.854 19.789 19.000 -0.109 0.000 1.136 189 A HN 0.542 nan 8.150 nan 0.000 0.500 190 S N 0.409 115.808 115.700 -0.501 0.000 2.549 190 S HA 0.108 4.596 4.470 0.030 0.000 0.286 190 S C 0.026 174.524 174.600 -0.170 0.000 1.314 190 S CA 0.093 58.065 58.200 -0.381 0.000 1.062 190 S CB 0.145 63.215 63.200 -0.216 0.000 0.865 190 S HN 0.714 nan 8.310 nan 0.000 0.498 191 D N 1.959 122.299 120.400 -0.100 0.000 2.434 191 D HA 0.019 4.677 4.640 0.030 0.000 0.252 191 D C 1.173 177.452 176.300 -0.034 0.000 1.185 191 D CA 0.105 54.079 54.000 -0.042 0.000 0.886 191 D CB 0.559 41.358 40.800 -0.001 0.000 1.148 191 D HN 0.347 nan 8.370 nan 0.000 0.483 192 E N 3.309 123.490 120.200 -0.031 0.000 2.033 192 E HA -0.234 4.134 4.350 0.030 0.000 0.199 192 E C 1.877 178.466 176.600 -0.017 0.000 1.011 192 E CA 1.480 57.864 56.400 -0.027 0.000 0.815 192 E CB -0.558 29.129 29.700 -0.021 0.000 0.755 192 E HN 0.661 nan 8.360 nan 0.000 0.451 193 A N 0.552 123.372 122.820 -0.001 0.000 1.908 193 A HA -0.169 4.169 4.320 0.030 0.000 0.218 193 A C 2.511 180.104 177.584 0.016 0.000 1.181 193 A CA 2.062 54.106 52.037 0.012 0.000 0.627 193 A CB -0.550 18.467 19.000 0.029 0.000 0.818 193 A HN 0.225 nan 8.150 nan 0.000 0.445 194 S N -0.517 115.204 115.700 0.035 0.000 2.368 194 S HA -0.125 4.363 4.470 0.030 0.000 0.224 194 S C 1.866 176.397 174.600 -0.115 0.000 1.029 194 S CA 1.333 59.565 58.200 0.053 0.000 0.988 194 S CB -0.456 62.824 63.200 0.133 0.000 0.838 194 S HN 0.539 nan 8.310 nan 0.000 0.462 195 L N 2.940 124.122 121.223 -0.069 0.000 1.989 195 L HA -0.104 4.253 4.340 0.030 0.000 0.211 195 L C 1.669 178.482 176.870 -0.096 0.000 1.071 195 L CA 1.850 56.649 54.840 -0.068 0.000 0.749 195 L CB -1.020 41.018 42.059 -0.035 0.000 0.890 195 L HN 0.123 nan 8.230 nan 0.000 0.431 196 N N 0.184 118.835 118.700 -0.080 0.000 2.120 196 N HA -0.107 4.651 4.740 0.030 0.000 0.188 196 N C 1.818 177.258 175.510 -0.116 0.000 1.024 196 N CA 1.600 54.605 53.050 -0.075 0.000 0.852 196 N CB -0.505 37.957 38.487 -0.042 0.000 1.003 196 N HN 0.565 nan 8.380 nan 0.000 0.424 197 A N 0.936 123.660 122.820 -0.159 0.000 1.898 197 A HA 0.074 4.412 4.320 0.030 0.000 0.216 197 A C 2.363 179.623 177.584 -0.539 0.000 1.181 197 A CA 1.784 53.694 52.037 -0.212 0.000 0.620 197 A CB -0.816 18.159 19.000 -0.041 0.000 0.819 197 A HN 0.298 nan 8.150 nan 0.000 0.442 198 A N -0.445 121.814 122.820 -0.935 0.000 1.908 198 A HA -0.041 4.297 4.320 0.030 0.000 0.218 198 A C 2.243 179.715 177.584 -0.187 0.000 1.181 198 A CA 1.900 53.392 52.037 -0.908 0.000 0.627 198 A CB -1.002 17.574 19.000 -0.706 0.000 0.818 198 A HN 0.387 nan 8.150 nan 0.000 0.445 199 V N 0.508 120.371 119.914 -0.084 0.000 2.261 199 V HA -0.279 3.859 4.120 0.030 0.000 0.246 199 V C 2.398 178.463 176.094 -0.048 0.000 1.047 199 V CA 2.563 64.822 62.300 -0.067 0.000 1.015 199 V CB -0.854 30.899 31.823 -0.116 0.000 0.642 199 V HN 0.731 nan 8.190 nan 0.000 0.446 200 D N -0.195 120.171 120.400 -0.056 0.000 2.123 200 D HA -0.195 4.463 4.640 0.030 0.000 0.196 200 D C 2.167 178.486 176.300 0.033 0.000 0.992 200 D CA 1.292 55.286 54.000 -0.010 0.000 0.833 200 D CB -0.066 40.730 40.800 -0.007 0.000 0.954 200 D HN 0.386 nan 8.370 nan 0.000 0.455 201 E N -0.534 119.684 120.200 0.031 0.000 2.204 201 E HA -0.088 4.280 4.350 0.030 0.000 0.194 201 E C 2.175 178.866 176.600 0.152 0.000 0.989 201 E CA 0.924 57.393 56.400 0.115 0.000 0.824 201 E CB -0.341 29.473 29.700 0.190 0.000 0.756 201 E HN 0.394 nan 8.360 nan 0.000 0.477 202 T N 2.019 116.647 114.554 0.122 0.000 2.708 202 T HA -0.085 4.283 4.350 0.030 0.000 0.266 202 T C 2.174 176.981 174.700 0.179 0.000 1.037 202 T CA 0.793 62.994 62.100 0.167 0.000 1.146 202 T CB -0.233 68.720 68.868 0.142 0.000 0.865 202 T HN 0.096 nan 8.240 nan 0.000 0.435 203 L N 0.417 121.704 121.223 0.107 0.000 2.012 203 L HA -0.137 4.220 4.340 0.030 0.000 0.210 203 L C 2.674 179.607 176.870 0.105 0.000 1.073 203 L CA 1.494 56.390 54.840 0.093 0.000 0.748 203 L CB -0.519 41.571 42.059 0.053 0.000 0.891 203 L HN 0.210 nan 8.230 nan 0.000 0.431 204 K N -0.500 119.969 120.400 0.114 0.000 2.032 204 K HA -0.231 4.107 4.320 0.030 0.000 0.209 204 K C 2.030 178.717 176.600 0.145 0.000 1.048 204 K CA 1.754 58.109 56.287 0.114 0.000 0.927 204 K CB -0.326 32.247 32.500 0.121 0.000 0.712 204 K HN 0.071 nan 8.250 nan 0.000 0.441 205 F N 1.674 121.656 119.950 0.054 0.000 2.134 205 F HA -0.101 4.445 4.527 0.030 0.000 0.299 205 F C 1.718 177.548 175.800 0.049 0.000 1.097 205 F CA 1.251 59.284 58.000 0.054 0.000 1.264 205 F CB 0.002 39.043 39.000 0.067 0.000 1.001 205 F HN -0.017 nan 8.300 nan 0.000 0.479 206 I N -2.069 118.568 120.570 0.112 0.000 3.793 206 I HA 0.328 4.516 4.170 0.030 0.000 0.315 206 I C 1.906 178.016 176.117 -0.012 0.000 1.275 206 I CA 0.668 61.977 61.300 0.015 0.000 1.214 206 I CB -0.836 37.241 38.000 0.129 0.000 1.018 206 I HN 0.046 nan 8.210 nan 0.000 0.439 207 A N 2.396 125.212 122.820 -0.005 0.000 1.892 207 A HA -0.171 4.167 4.320 0.030 0.000 0.218 207 A C 1.548 179.115 177.584 -0.028 0.000 1.188 207 A CA 1.888 53.923 52.037 -0.003 0.000 0.631 207 A CB -0.583 18.421 19.000 0.007 0.000 0.822 207 A HN 0.570 nan 8.150 nan 0.000 0.447 208 N N -0.190 118.472 118.700 -0.064 0.000 2.389 208 N HA 0.187 4.944 4.740 0.030 0.000 0.260 208 N C -0.687 174.768 175.510 -0.091 0.000 1.191 208 N CA 0.063 53.074 53.050 -0.065 0.000 0.885 208 N CB 0.440 38.889 38.487 -0.063 0.000 1.162 208 N HN 0.397 nan 8.380 nan 0.000 0.512 209 R N 0.122 120.563 120.500 -0.098 0.000 2.337 209 R HA 0.148 4.506 4.340 0.030 0.000 0.319 209 R C 0.248 176.519 176.300 -0.048 0.000 0.954 209 R CA -0.452 55.588 56.100 -0.101 0.000 0.840 209 R CB 1.633 31.836 30.300 -0.163 0.000 1.164 209 R HN -0.022 nan 8.270 nan 0.000 0.472 210 D N 2.553 122.929 120.400 -0.039 0.000 2.103 210 D HA -0.084 4.574 4.640 0.030 0.000 0.199 210 D C -0.331 175.964 176.300 -0.008 0.000 0.978 210 D CA 1.375 55.366 54.000 -0.016 0.000 0.829 210 D CB 0.509 41.302 40.800 -0.012 0.000 0.981 210 D HN 0.212 nan 8.370 nan 0.000 0.464 211 K N 0.324 120.709 120.400 -0.025 0.000 2.299 211 K HA 0.384 4.721 4.320 0.030 0.000 0.268 211 K C -1.216 175.382 176.600 -0.003 0.000 1.075 211 K CA -0.495 55.779 56.287 -0.021 0.000 0.936 211 K CB 2.367 34.818 32.500 -0.082 0.000 1.228 211 K HN -0.113 nan 8.250 nan 0.000 0.454 212 V N 2.742 122.671 119.914 0.025 0.000 2.334 212 V HA 0.454 4.592 4.120 0.030 0.000 0.281 212 V C -0.135 175.988 176.094 0.049 0.000 1.016 212 V CA -0.870 61.465 62.300 0.058 0.000 0.832 212 V CB 1.219 33.095 31.823 0.088 0.000 0.999 212 V HN 0.812 nan 8.190 nan 0.000 0.439 213 A N 4.875 127.728 122.820 0.054 0.000 2.324 213 A HA 0.880 5.218 4.320 0.030 0.000 0.330 213 A C -0.633 176.983 177.584 0.054 0.000 1.165 213 A CA -0.575 51.480 52.037 0.030 0.000 0.813 213 A CB 1.584 20.594 19.000 0.018 0.000 1.197 213 A HN 0.627 nan 8.150 nan 0.000 0.484 214 V N 2.505 122.427 119.914 0.013 0.000 2.398 214 V HA 0.425 4.563 4.120 0.030 0.000 0.286 214 V C -0.653 175.425 176.094 -0.027 0.000 1.026 214 V CA -0.398 61.925 62.300 0.038 0.000 0.868 214 V CB 1.167 33.013 31.823 0.039 0.000 0.982 214 V HN 0.754 nan 8.190 nan 0.000 0.443 215 L N 6.732 127.967 121.223 0.019 0.000 2.294 215 L HA 0.594 4.952 4.340 0.030 0.000 0.283 215 L C -0.353 176.510 176.870 -0.012 0.000 1.015 215 L CA 0.041 54.879 54.840 -0.003 0.000 0.831 215 L CB 1.586 43.681 42.059 0.061 0.000 1.217 215 L HN 0.448 nan 8.230 nan 0.000 0.420 216 V N 5.266 125.148 119.914 -0.052 0.000 2.488 216 V HA 0.648 4.785 4.120 0.030 0.000 0.277 216 V C 0.959 177.034 176.094 -0.033 0.000 1.046 216 V CA 0.098 62.389 62.300 -0.016 0.000 0.986 216 V CB 0.715 32.536 31.823 -0.003 0.000 0.989 216 V HN 0.901 nan 8.190 nan 0.000 0.475 217 G N 2.486 111.275 108.800 -0.018 0.000 2.509 217 G HA2 0.461 4.439 3.960 0.030 0.000 0.328 217 G HA3 0.461 4.439 3.960 0.030 0.000 0.328 217 G C 0.682 175.595 174.900 0.023 0.000 1.194 217 G CA 0.119 45.168 45.100 -0.085 0.000 0.967 217 G HN 0.789 nan 8.290 nan 0.000 0.488 218 S N -1.229 114.445 115.700 -0.043 0.000 2.603 218 S HA 0.082 4.570 4.470 0.030 0.000 0.220 218 S C 1.130 175.848 174.600 0.198 0.000 0.967 218 S CA 0.119 58.379 58.200 0.100 0.000 0.920 218 S CB 0.073 63.212 63.200 -0.103 0.000 0.773 218 S HN 0.511 nan 8.310 nan 0.000 0.529 219 K N 0.372 120.808 120.400 0.060 0.000 2.397 219 K HA 0.320 4.658 4.320 0.030 0.000 0.202 219 K C 1.060 177.638 176.600 -0.036 0.000 1.022 219 K CA -0.198 56.089 56.287 0.001 0.000 1.141 219 K CB 0.045 32.516 32.500 -0.049 0.000 0.857 219 K HN 0.194 nan 8.250 nan 0.000 0.514 220 L N 1.522 122.749 121.223 0.007 0.000 2.046 220 L HA -0.132 4.226 4.340 0.030 0.000 0.208 220 L C 2.360 179.102 176.870 -0.214 0.000 1.077 220 L CA 1.749 56.555 54.840 -0.056 0.000 0.747 220 L CB -0.221 41.874 42.059 0.060 0.000 0.896 220 L HN 0.104 nan 8.230 nan 0.000 0.432 221 R N -0.766 119.439 120.500 -0.493 0.000 2.092 221 R HA -0.106 4.252 4.340 0.030 0.000 0.231 221 R C 2.160 178.304 176.300 -0.259 0.000 1.119 221 R CA 1.201 57.001 56.100 -0.499 0.000 0.970 221 R CB -0.339 29.467 30.300 -0.823 0.000 0.864 221 R HN 0.441 nan 8.270 nan 0.000 0.440 222 A N 0.758 123.459 122.820 -0.198 0.000 1.933 222 A HA -0.086 4.251 4.320 0.030 0.000 0.218 222 A C 2.254 179.768 177.584 -0.118 0.000 1.175 222 A CA 1.622 53.580 52.037 -0.131 0.000 0.628 222 A CB -0.671 18.264 19.000 -0.109 0.000 0.814 222 A HN 0.523 nan 8.150 nan 0.000 0.444 223 A N -1.581 121.171 122.820 -0.115 0.000 2.209 223 A HA 0.376 4.713 4.320 0.030 0.000 0.212 223 A C 1.840 179.378 177.584 -0.078 0.000 1.158 223 A CA 1.253 53.231 52.037 -0.097 0.000 0.742 223 A CB -1.098 17.858 19.000 -0.074 0.000 0.790 223 A HN 1.939 nan 8.150 nan 0.000 0.472 224 G N -2.044 106.701 108.800 -0.092 0.000 2.221 224 G HA2 -0.001 3.977 3.960 0.030 0.000 0.265 224 G HA3 -0.001 3.977 3.960 0.030 0.000 0.265 224 G C 0.601 175.471 174.900 -0.050 0.000 1.041 224 G CA 0.442 45.498 45.100 -0.074 0.000 0.807 224 G HN 1.586 nan 8.290 nan 0.000 0.502 225 A N -1.041 121.748 122.820 -0.050 0.000 2.564 225 A HA 0.623 4.961 4.320 0.030 0.000 0.279 225 A C 1.418 179.008 177.584 0.009 0.000 1.232 225 A CA 1.015 53.047 52.037 -0.007 0.000 0.950 225 A CB 0.153 19.162 19.000 0.014 0.000 1.138 225 A HN 0.499 nan 8.150 nan 0.000 0.526 226 E N 0.136 120.319 120.200 -0.029 0.000 2.047 226 E HA -0.204 4.163 4.350 0.030 0.000 0.191 226 E C 1.779 178.385 176.600 0.011 0.000 0.987 226 E CA 1.343 57.741 56.400 -0.004 0.000 0.799 226 E CB -0.008 29.656 29.700 -0.060 0.000 0.752 226 E HN 0.781 nan 8.360 nan 0.000 0.449 227 E N 0.578 120.770 120.200 -0.014 0.000 2.072 227 E HA -0.190 4.178 4.350 0.030 0.000 0.191 227 E C 2.032 178.645 176.600 0.021 0.000 0.985 227 E CA 0.926 57.318 56.400 -0.015 0.000 0.801 227 E CB -0.050 29.634 29.700 -0.026 0.000 0.750 227 E HN 0.217 nan 8.360 nan 0.000 0.452 228 A N 1.221 124.064 122.820 0.038 0.000 1.933 228 A HA -0.103 4.234 4.320 0.030 0.000 0.218 228 A C 2.388 180.050 177.584 0.130 0.000 1.175 228 A CA 1.691 53.768 52.037 0.066 0.000 0.628 228 A CB -0.727 18.305 19.000 0.053 0.000 0.814 228 A HN 0.417 nan 8.150 nan 0.000 0.444 229 A N -0.351 122.563 122.820 0.157 0.000 1.908 229 A HA -0.073 4.265 4.320 0.030 0.000 0.218 229 A C 2.212 179.983 177.584 0.312 0.000 1.181 229 A CA 2.029 54.228 52.037 0.270 0.000 0.627 229 A CB -0.999 18.179 19.000 0.296 0.000 0.818 229 A HN 0.486 nan 8.150 nan 0.000 0.445 230 V N 0.087 120.117 119.914 0.193 0.000 2.427 230 V HA -0.266 3.872 4.120 0.030 0.000 0.248 230 V C 2.359 178.508 176.094 0.093 0.000 1.051 230 V CA 2.212 64.581 62.300 0.115 0.000 1.048 230 V CB -0.800 30.973 31.823 -0.082 0.000 0.666 230 V HN 0.534 nan 8.190 nan 0.000 0.456 231 K N -0.217 120.236 120.400 0.088 0.000 2.020 231 K HA -0.230 4.107 4.320 0.030 0.000 0.212 231 K C 2.135 178.799 176.600 0.107 0.000 1.050 231 K CA 2.174 58.506 56.287 0.075 0.000 0.929 231 K CB -0.462 32.078 32.500 0.068 0.000 0.714 231 K HN 0.456 nan 8.250 nan 0.000 0.443 232 F N 2.364 122.330 119.950 0.027 0.000 2.102 232 F HA -0.238 4.307 4.527 0.030 0.000 0.298 232 F C 2.467 178.295 175.800 0.046 0.000 1.105 232 F CA 2.166 60.175 58.000 0.014 0.000 1.239 232 F CB -0.933 38.064 39.000 -0.005 0.000 0.991 232 F HN 0.094 nan 8.300 nan 0.000 0.474 233 T N -2.347 112.077 114.554 -0.217 0.000 2.821 233 T HA -0.167 4.201 4.350 0.030 0.000 0.267 233 T C 1.656 176.252 174.700 -0.174 0.000 1.046 233 T CA 1.444 63.371 62.100 -0.288 0.000 1.139 233 T CB -0.719 68.192 68.868 0.071 0.000 0.871 233 T HN 0.216 nan 8.240 nan 0.000 0.454 234 D N 1.900 122.265 120.400 -0.059 0.000 2.144 234 D HA 0.078 4.736 4.640 0.030 0.000 0.199 234 D C 2.427 178.681 176.300 -0.077 0.000 0.984 234 D CA 1.356 55.332 54.000 -0.039 0.000 0.834 234 D CB -0.559 40.235 40.800 -0.010 0.000 0.955 234 D HN 0.578 nan 8.370 nan 0.000 0.465 235 A N 0.451 123.204 122.820 -0.111 0.000 1.897 235 A HA -0.090 4.248 4.320 0.030 0.000 0.215 235 A C 2.153 179.651 177.584 -0.142 0.000 1.181 235 A CA 0.823 52.804 52.037 -0.093 0.000 0.620 235 A CB -0.650 18.326 19.000 -0.040 0.000 0.821 235 A HN 0.239 nan 8.150 nan 0.000 0.443 236 L N -0.568 120.471 121.223 -0.307 0.000 2.027 236 L HA 0.137 4.495 4.340 0.030 0.000 0.206 236 L C 1.755 178.531 176.870 -0.156 0.000 1.074 236 L CA 2.236 56.904 54.840 -0.288 0.000 0.745 236 L CB -0.660 41.048 42.059 -0.584 0.000 0.898 236 L HN 0.787 nan 8.230 nan 0.000 0.433 237 G N -1.452 107.261 108.800 -0.144 0.000 2.153 237 G HA2 -0.228 3.750 3.960 0.030 0.000 0.252 237 G HA3 -0.228 3.750 3.960 0.030 0.000 0.252 237 G C 0.615 175.488 174.900 -0.046 0.000 0.994 237 G CA 0.277 45.338 45.100 -0.065 0.000 0.698 237 G HN 0.875 nan 8.290 nan 0.000 0.521 238 G N -0.646 108.108 108.800 -0.077 0.000 2.502 238 G HA2 0.771 4.749 3.960 0.030 0.000 0.305 238 G HA3 0.771 4.749 3.960 0.030 0.000 0.305 238 G C 0.552 175.424 174.900 -0.046 0.000 1.190 238 G CA 0.253 45.330 45.100 -0.040 0.000 0.933 238 G HN 1.552 nan 8.290 nan 0.000 0.503 239 A N -0.692 122.107 122.820 -0.035 0.000 2.511 239 A HA 0.468 4.806 4.320 0.030 0.000 0.242 239 A C -0.002 177.496 177.584 -0.144 0.000 1.069 239 A CA 0.040 52.018 52.037 -0.098 0.000 0.763 239 A CB 0.219 19.164 19.000 -0.092 0.000 1.001 239 A HN 0.903 nan 8.150 nan 0.000 0.498 240 V N 1.844 121.631 119.914 -0.212 0.000 2.487 240 V HA 0.698 4.835 4.120 0.030 0.000 0.298 240 V C 0.385 176.277 176.094 -0.338 0.000 1.028 240 V CA -0.046 62.074 62.300 -0.300 0.000 0.860 240 V CB 1.164 32.669 31.823 -0.530 0.000 0.991 240 V HN 1.268 nan 8.190 nan 0.000 0.427 241 A N 3.099 125.749 122.820 -0.283 0.000 2.401 241 A HA 0.932 5.270 4.320 0.030 0.000 0.310 241 A C -0.010 177.494 177.584 -0.134 0.000 1.075 241 A CA -0.568 51.304 52.037 -0.274 0.000 0.746 241 A CB 1.812 20.671 19.000 -0.236 0.000 1.277 241 A HN 0.891 nan 8.150 nan 0.000 0.425 242 T N 0.120 114.643 114.554 -0.051 0.000 2.829 242 T HA 0.636 5.004 4.350 0.030 0.000 0.282 242 T C 0.295 174.908 174.700 -0.145 0.000 0.990 242 T CA -0.531 61.540 62.100 -0.048 0.000 1.028 242 T CB 0.601 69.486 68.868 0.029 0.000 0.951 242 T HN 0.549 nan 8.240 nan 0.000 0.460 243 M N 1.989 121.478 119.600 -0.185 0.000 2.198 243 M HA 0.350 4.848 4.480 0.030 0.000 0.315 243 M C 1.928 177.950 176.300 -0.464 0.000 1.134 243 M CA -0.523 54.604 55.300 -0.288 0.000 1.171 243 M CB 0.409 32.840 32.600 -0.282 0.000 1.413 243 M HN 0.950 nan 8.290 nan 0.000 0.467 244 A N 1.558 123.905 122.820 -0.788 0.000 1.892 244 A HA -0.162 4.176 4.320 0.030 0.000 0.218 244 A C 2.087 179.126 177.584 -0.909 0.000 1.188 244 A CA 2.374 53.758 52.037 -1.088 0.000 0.631 244 A CB -1.156 16.430 19.000 -2.357 0.000 0.822 244 A HN 0.952 nan 8.150 nan 0.000 0.447 245 A N -1.036 121.262 122.820 -0.871 0.000 2.168 245 A HA 0.398 4.735 4.320 0.030 0.000 0.215 245 A C 1.944 179.192 177.584 -0.559 0.000 1.152 245 A CA 1.353 52.969 52.037 -0.702 0.000 0.716 245 A CB -0.556 18.091 19.000 -0.588 0.000 0.794 245 A HN 1.102 nan 8.150 nan 0.000 0.465 246 A N -0.592 121.894 122.820 -0.556 0.000 2.379 246 A HA 0.281 4.619 4.320 0.030 0.000 0.236 246 A C 0.870 178.059 177.584 -0.658 0.000 1.272 246 A CA -0.160 51.444 52.037 -0.722 0.000 0.886 246 A CB -0.391 18.444 19.000 -0.275 0.000 0.962 246 A HN 0.391 nan 8.150 nan 0.000 0.504 247 K N 1.102 121.240 120.400 -0.437 0.000 2.472 247 K HA 0.168 4.505 4.320 0.030 0.000 0.280 247 K C 0.997 177.419 176.600 -0.296 0.000 1.028 247 K CA 1.004 57.143 56.287 -0.247 0.000 1.045 247 K CB 0.047 32.501 32.500 -0.077 0.000 0.902 247 K HN 0.893 nan 8.250 nan 0.000 0.478 248 S N 2.759 118.376 115.700 -0.138 0.000 2.765 248 S HA -0.132 4.356 4.470 0.030 0.000 0.266 248 S C 0.398 175.109 174.600 0.187 0.000 1.302 248 S CA 0.737 58.922 58.200 -0.025 0.000 1.274 248 S CB -1.871 61.315 63.200 -0.023 0.000 1.559 248 S HN 0.577 nan 8.310 nan 0.000 0.658 249 F N 1.022 120.963 119.950 -0.016 0.000 2.765 249 F HA 0.637 5.181 4.527 0.029 0.000 0.302 249 F C 0.602 176.448 175.800 0.077 0.000 1.111 249 F CA -0.994 57.013 58.000 0.012 0.000 1.359 249 F CB -0.265 38.745 39.000 0.016 0.000 1.097 249 F HN 0.484 nan 8.300 nan 0.000 0.577 250 F N 1.879 121.849 119.950 0.033 0.000 2.591 250 F HA 0.548 5.093 4.527 0.029 0.000 0.309 250 F C -2.659 173.012 175.800 -0.214 0.000 1.098 250 F CA -2.820 55.139 58.000 -0.068 0.000 0.937 250 F CB 1.806 40.770 39.000 -0.061 0.000 1.250 250 F HN -0.317 nan 8.300 nan 0.000 0.447 251 P HA 0.146 nan 4.420 nan 0.000 0.271 251 P C -0.436 176.581 177.300 -0.473 0.000 1.233 251 P CA 0.210 62.988 63.100 -0.538 0.000 0.764 251 P CB 0.923 32.307 31.700 -0.528 0.000 0.825 252 E N 1.991 121.950 120.200 -0.402 0.000 2.358 252 E HA -0.098 4.270 4.350 0.030 0.000 0.195 252 E C 0.687 177.259 176.600 -0.047 0.000 1.010 252 E CA 0.750 56.894 56.400 -0.428 0.000 0.856 252 E CB 0.211 29.756 29.700 -0.257 0.000 0.795 252 E HN 0.644 nan 8.360 nan 0.000 0.504 253 E N 1.010 121.176 120.200 -0.057 0.000 2.479 253 E HA 0.021 4.389 4.350 0.030 0.000 0.193 253 E C 0.416 177.028 176.600 0.020 0.000 1.049 253 E CA -0.298 56.109 56.400 0.012 0.000 0.870 253 E CB 0.127 29.821 29.700 -0.011 0.000 0.944 253 E HN 0.104 nan 8.360 nan 0.000 0.492 254 N N 1.028 119.729 118.700 0.002 0.000 2.492 254 N HA -0.025 4.733 4.740 0.030 0.000 0.260 254 N C 0.793 176.388 175.510 0.142 0.000 1.215 254 N CA 0.257 53.333 53.050 0.043 0.000 0.923 254 N CB 1.249 39.736 38.487 0.000 0.000 1.092 254 N HN 0.028 nan 8.380 nan 0.000 0.448 255 A N 4.302 127.185 122.820 0.105 0.000 2.019 255 A HA -0.079 4.259 4.320 0.030 0.000 0.219 255 A C 1.995 179.653 177.584 0.124 0.000 1.164 255 A CA 1.053 53.153 52.037 0.105 0.000 0.644 255 A CB -0.224 18.818 19.000 0.070 0.000 0.805 255 A HN 0.751 nan 8.150 nan 0.000 0.449 256 L N -2.058 119.256 121.223 0.152 0.000 2.592 256 L HA 0.154 4.511 4.340 0.030 0.000 0.227 256 L C 0.659 177.597 176.870 0.113 0.000 1.127 256 L CA -0.428 54.480 54.840 0.113 0.000 0.884 256 L CB -0.297 41.819 42.059 0.095 0.000 1.065 256 L HN 0.397 nan 8.230 nan 0.000 0.457 257 Y N 2.161 122.510 120.300 0.082 0.000 2.465 257 Y HA 0.108 4.675 4.550 0.029 0.000 0.331 257 Y C 1.115 176.944 175.900 -0.119 0.000 1.102 257 Y CA -0.651 57.464 58.100 0.025 0.000 1.358 257 Y CB 0.647 39.214 38.460 0.179 0.000 1.213 257 Y HN 0.113 nan 8.280 nan 0.000 0.525 258 I N 2.541 122.608 120.570 -0.838 0.000 4.082 258 I HA 0.645 4.833 4.170 0.030 0.000 0.337 258 I C 0.773 176.371 176.117 -0.865 0.000 1.352 258 I CA 0.373 61.115 61.300 -0.929 0.000 1.097 258 I CB 0.005 37.193 38.000 -1.354 0.000 1.048 258 I HN 0.779 nan 8.210 nan 0.000 0.393 259 G N 1.220 109.111 108.800 -1.515 0.000 2.396 259 G HA2 -0.133 3.844 3.960 0.030 0.000 0.254 259 G HA3 -0.133 3.844 3.960 0.030 0.000 0.254 259 G C -0.498 173.879 174.900 -0.872 0.000 1.248 259 G CA -0.374 44.049 45.100 -1.129 0.000 1.033 259 G HN 0.144 nan 8.290 nan 0.000 0.502 260 T N 0.788 114.738 114.554 -1.007 0.000 2.794 260 T HA 0.517 4.885 4.350 0.030 0.000 0.296 260 T C 0.534 175.145 174.700 -0.149 0.000 0.949 260 T CA 0.915 62.739 62.100 -0.460 0.000 1.101 260 T CB 1.293 69.952 68.868 -0.348 0.000 0.905 260 T HN 1.128 nan 8.240 nan 0.000 0.516 261 S N 3.362 119.014 115.700 -0.080 0.000 2.420 261 S HA 0.448 4.936 4.470 0.030 0.000 0.313 261 S C -1.143 173.554 174.600 0.162 0.000 1.079 261 S CA -0.657 57.571 58.200 0.046 0.000 1.104 261 S CB 0.068 63.275 63.200 0.012 0.000 0.969 261 S HN 0.767 nan 8.310 nan 0.000 0.471 262 W N 5.490 126.812 121.300 0.035 0.000 0.969 262 W HA 0.394 5.071 4.660 0.029 0.000 0.317 262 W C 0.525 177.112 176.519 0.115 0.000 0.875 262 W CA -0.327 57.054 57.345 0.060 0.000 1.411 262 W CB -0.065 29.414 29.460 0.031 0.000 1.457 262 W HN 1.113 nan 8.180 nan 0.000 0.491 263 G N 2.359 111.348 108.800 0.315 0.000 2.611 263 G HA2 -0.426 3.552 3.960 0.030 0.000 0.301 263 G HA3 -0.426 3.552 3.960 0.030 0.000 0.301 263 G C 1.102 176.086 174.900 0.140 0.000 1.233 263 G CA 1.062 46.281 45.100 0.198 0.000 0.993 263 G HN 0.579 nan 8.290 nan 0.000 0.553 264 E N 0.314 120.565 120.200 0.084 0.000 2.516 264 E HA 0.100 4.468 4.350 0.030 0.000 0.199 264 E C 1.777 178.402 176.600 0.041 0.000 1.069 264 E CA 1.451 57.885 56.400 0.057 0.000 0.876 264 E CB -0.144 29.573 29.700 0.029 0.000 0.843 264 E HN 1.303 nan 8.360 nan 0.000 0.530 265 V N -1.173 118.757 119.914 0.026 0.000 2.982 265 V HA 0.310 4.447 4.120 0.030 0.000 0.368 265 V C 0.144 176.352 176.094 0.190 0.000 1.350 265 V CA -0.818 61.501 62.300 0.031 0.000 1.251 265 V CB 0.083 31.826 31.823 -0.133 0.000 1.284 265 V HN 0.015 nan 8.190 nan 0.000 0.533 266 S N 0.409 116.241 115.700 0.220 0.000 2.624 266 S HA 0.564 5.052 4.470 0.030 0.000 0.263 266 S C -0.194 174.613 174.600 0.346 0.000 1.287 266 S CA -0.145 58.227 58.200 0.286 0.000 0.990 266 S CB 0.473 63.803 63.200 0.217 0.000 0.950 266 S HN 0.478 nan 8.310 nan 0.000 0.561 267 Y N 1.552 121.920 120.300 0.114 0.000 2.385 267 Y HA 0.235 4.803 4.550 0.030 0.000 0.346 267 Y C -1.957 174.014 175.900 0.118 0.000 1.270 267 Y CA -2.117 56.044 58.100 0.101 0.000 1.472 267 Y CB -0.767 37.737 38.460 0.074 0.000 1.354 267 Y HN 0.378 nan 8.280 nan 0.000 0.611 268 P HA 0.122 nan 4.420 nan 0.000 0.264 268 P C 0.630 178.070 177.300 0.232 0.000 1.193 268 P CA 1.721 64.914 63.100 0.156 0.000 0.763 268 P CB 0.423 32.166 31.700 0.071 0.000 0.810 269 G N 1.585 110.491 108.800 0.178 0.000 2.253 269 G HA2 -0.315 3.663 3.960 0.030 0.000 0.251 269 G HA3 -0.315 3.663 3.960 0.030 0.000 0.251 269 G C 1.006 176.133 174.900 0.379 0.000 0.998 269 G CA 0.319 45.545 45.100 0.210 0.000 0.621 269 G HN 0.400 nan 8.290 nan 0.000 0.524 270 V N 0.770 120.884 119.914 0.333 0.000 2.323 270 V HA -0.026 4.112 4.120 0.030 0.000 0.244 270 V C 2.421 178.623 176.094 0.180 0.000 1.041 270 V CA 2.702 65.132 62.300 0.217 0.000 1.025 270 V CB -0.255 31.628 31.823 0.101 0.000 0.656 270 V HN 0.588 nan 8.190 nan 0.000 0.451 271 E N 0.506 120.809 120.200 0.172 0.000 2.058 271 E HA -0.340 4.027 4.350 0.030 0.000 0.194 271 E C 2.212 178.904 176.600 0.153 0.000 0.997 271 E CA 1.894 58.383 56.400 0.147 0.000 0.801 271 E CB -0.058 29.723 29.700 0.135 0.000 0.746 271 E HN 0.427 nan 8.360 nan 0.000 0.450 272 K N 0.016 120.526 120.400 0.184 0.000 2.097 272 K HA -0.101 4.237 4.320 0.030 0.000 0.206 272 K C 1.974 178.757 176.600 0.305 0.000 1.049 272 K CA 2.075 58.498 56.287 0.225 0.000 0.933 272 K CB -0.543 32.094 32.500 0.229 0.000 0.717 272 K HN 0.069 nan 8.250 nan 0.000 0.442 273 T N 1.113 115.883 114.554 0.360 0.000 2.746 273 T HA -0.106 4.262 4.350 0.030 0.000 0.267 273 T C 1.656 176.429 174.700 0.121 0.000 1.039 273 T CA 1.502 63.820 62.100 0.363 0.000 1.142 273 T CB -0.111 69.006 68.868 0.416 0.000 0.866 273 T HN 0.118 nan 8.240 nan 0.000 0.444 274 M N 1.180 120.843 119.600 0.105 0.000 2.117 274 M HA -0.023 4.475 4.480 0.030 0.000 0.262 274 M C 2.250 178.570 176.300 0.033 0.000 1.065 274 M CA 1.489 56.824 55.300 0.058 0.000 1.114 274 M CB -1.049 31.593 32.600 0.071 0.000 1.361 274 M HN 0.209 nan 8.290 nan 0.000 0.408 275 K N 0.423 120.850 120.400 0.046 0.000 2.097 275 K HA -0.149 4.189 4.320 0.030 0.000 0.206 275 K C 1.546 178.124 176.600 -0.036 0.000 1.049 275 K CA 1.242 57.544 56.287 0.024 0.000 0.933 275 K CB 0.154 32.687 32.500 0.054 0.000 0.717 275 K HN 0.160 nan 8.250 nan 0.000 0.442 276 E N 0.347 120.477 120.200 -0.117 0.000 2.474 276 E HA 0.107 4.474 4.350 0.030 0.000 0.194 276 E C 0.074 176.502 176.600 -0.287 0.000 1.041 276 E CA 0.314 56.544 56.400 -0.283 0.000 0.874 276 E CB 0.369 29.659 29.700 -0.683 0.000 0.914 276 E HN 0.396 nan 8.360 nan 0.000 0.498 277 A N 1.636 124.352 122.820 -0.173 0.000 2.520 277 A HA -0.023 4.315 4.320 0.030 0.000 0.235 277 A C 0.774 178.316 177.584 -0.071 0.000 1.065 277 A CA 0.109 52.082 52.037 -0.107 0.000 0.764 277 A CB 0.324 19.307 19.000 -0.029 0.000 1.002 277 A HN -0.060 nan 8.150 nan 0.000 0.502 278 D N 0.354 120.720 120.400 -0.057 0.000 2.271 278 D HA 0.276 4.934 4.640 0.030 0.000 0.206 278 D C 0.532 176.834 176.300 0.003 0.000 0.967 278 D CA 1.608 55.581 54.000 -0.046 0.000 0.867 278 D CB 0.245 41.003 40.800 -0.070 0.000 0.960 278 D HN 0.686 nan 8.370 nan 0.000 0.509 279 A N 0.495 123.347 122.820 0.054 0.000 2.488 279 A HA 0.525 4.863 4.320 0.030 0.000 0.298 279 A C -1.088 176.586 177.584 0.150 0.000 1.044 279 A CA -0.550 51.590 52.037 0.172 0.000 0.693 279 A CB 1.980 21.124 19.000 0.239 0.000 1.272 279 A HN -0.097 nan 8.150 nan 0.000 0.402 280 V N 3.371 123.385 119.914 0.167 0.000 2.384 280 V HA 0.379 4.517 4.120 0.030 0.000 0.287 280 V C -0.347 175.835 176.094 0.146 0.000 1.020 280 V CA -0.172 62.206 62.300 0.131 0.000 0.850 280 V CB 1.312 33.198 31.823 0.105 0.000 0.987 280 V HN 0.715 nan 8.190 nan 0.000 0.436 281 I N 4.722 125.386 120.570 0.155 0.000 2.291 281 I HA 0.524 4.712 4.170 0.030 0.000 0.290 281 I C 0.628 176.824 176.117 0.132 0.000 1.050 281 I CA -0.204 61.190 61.300 0.156 0.000 1.245 281 I CB 1.227 39.359 38.000 0.221 0.000 1.405 281 I HN 0.662 nan 8.210 nan 0.000 0.478 282 A N 8.272 131.160 122.820 0.115 0.000 2.260 282 A HA 0.649 4.987 4.320 0.030 0.000 0.308 282 A C -0.287 177.334 177.584 0.062 0.000 1.254 282 A CA -0.467 51.636 52.037 0.109 0.000 0.874 282 A CB 0.274 19.390 19.000 0.194 0.000 1.153 282 A HN 0.731 nan 8.150 nan 0.000 0.527 283 L N 2.772 124.023 121.223 0.047 0.000 2.259 283 L HA 0.471 4.829 4.340 0.030 0.000 0.288 283 L C 1.067 177.935 176.870 -0.003 0.000 1.051 283 L CA -0.146 54.717 54.840 0.038 0.000 0.824 283 L CB 0.857 42.964 42.059 0.080 0.000 1.206 283 L HN 1.039 nan 8.230 nan 0.000 0.429 284 A N 3.925 126.728 122.820 -0.029 0.000 2.312 284 A HA -0.135 4.203 4.320 0.030 0.000 0.286 284 A C -2.248 175.267 177.584 -0.115 0.000 1.425 284 A CA -0.277 51.725 52.037 -0.060 0.000 0.748 284 A CB -1.698 17.278 19.000 -0.040 0.000 1.126 284 A HN 0.491 nan 8.150 nan 0.000 0.368 285 P HA 0.507 nan 4.420 nan 0.000 0.279 285 P C -0.425 176.584 177.300 -0.486 0.000 1.252 285 P CA -0.321 62.507 63.100 -0.453 0.000 0.811 285 P CB 1.632 32.854 31.700 -0.797 0.000 1.035 286 V N 2.998 122.600 119.914 -0.519 0.000 2.326 286 V HA 0.281 4.419 4.120 0.030 0.000 0.281 286 V C -0.441 175.433 176.094 -0.366 0.000 1.015 286 V CA -0.276 61.825 62.300 -0.332 0.000 0.823 286 V CB 0.154 31.874 31.823 -0.172 0.000 1.009 286 V HN 0.317 nan 8.190 nan 0.000 0.436 287 F N 5.578 125.558 119.950 0.049 0.000 2.334 287 F HA 0.537 5.081 4.527 0.029 0.000 0.367 287 F C 0.545 176.423 175.800 0.130 0.000 1.115 287 F CA -0.747 57.306 58.000 0.089 0.000 1.116 287 F CB 0.799 39.882 39.000 0.139 0.000 1.230 287 F HN 0.682 nan 8.300 nan 0.000 0.484 288 N N 0.215 119.011 118.700 0.159 0.000 3.091 288 N HA 0.231 4.989 4.740 0.030 0.000 0.329 288 N C 0.462 175.655 175.510 -0.528 0.000 1.430 288 N CA -0.762 52.283 53.050 -0.009 0.000 0.755 288 N CB 0.284 38.770 38.487 -0.002 0.000 1.626 288 N HN 0.255 nan 8.380 nan 0.000 0.614 289 D N -1.335 118.590 120.400 -0.793 0.000 2.219 289 D HA -0.188 4.470 4.640 0.030 0.000 0.205 289 D C 0.882 176.993 176.300 -0.316 0.000 0.970 289 D CA 1.443 54.750 54.000 -1.156 0.000 0.851 289 D CB -0.355 40.027 40.800 -0.696 0.000 0.943 289 D HN 0.446 nan 8.370 nan 0.000 0.488 290 Y N 1.505 121.706 120.300 -0.165 0.000 2.269 290 Y HA 0.015 4.584 4.550 0.032 0.000 0.294 290 Y C 2.901 179.054 175.900 0.421 0.000 1.120 290 Y CA 0.559 58.800 58.100 0.236 0.000 1.159 290 Y CB -0.706 37.991 38.460 0.395 0.000 1.024 290 Y HN 0.126 nan 8.280 nan 0.000 0.532 291 S N -1.037 114.849 115.700 0.310 0.000 2.453 291 S HA -0.096 4.391 4.470 0.030 0.000 0.231 291 S C 1.633 176.424 174.600 0.318 0.000 1.005 291 S CA 1.194 59.515 58.200 0.202 0.000 0.949 291 S CB -1.018 62.157 63.200 -0.042 0.000 0.774 291 S HN 0.474 nan 8.310 nan 0.000 0.510 292 T N -1.736 112.951 114.554 0.220 0.000 3.144 292 T HA 0.213 4.581 4.350 0.030 0.000 0.249 292 T C 0.381 175.185 174.700 0.173 0.000 1.089 292 T CA 0.385 62.610 62.100 0.208 0.000 0.989 292 T CB -0.908 68.058 68.868 0.162 0.000 0.992 292 T HN 0.316 nan 8.240 nan 0.000 0.540 293 T N 1.794 116.489 114.554 0.234 0.000 3.580 293 T HA -0.052 4.316 4.350 0.030 0.000 0.402 293 T C 1.171 175.812 174.700 -0.098 0.000 0.765 293 T CA 0.815 62.969 62.100 0.091 0.000 2.064 293 T CB -2.183 66.764 68.868 0.131 0.000 1.724 293 T HN 1.706 nan 8.240 nan 0.000 0.719 294 G N 0.739 109.402 108.800 -0.230 0.000 2.273 294 G HA2 -0.289 3.689 3.960 0.030 0.000 0.280 294 G HA3 -0.289 3.689 3.960 0.030 0.000 0.280 294 G C 0.467 175.334 174.900 -0.056 0.000 1.047 294 G CA 0.687 45.638 45.100 -0.249 0.000 0.869 294 G HN 1.372 nan 8.290 nan 0.000 0.502 295 W N -2.928 118.413 121.300 0.068 0.000 3.456 295 W HA -0.319 4.358 4.660 0.027 0.000 0.314 295 W C 1.852 178.394 176.519 0.038 0.000 1.192 295 W CA 1.327 58.705 57.345 0.055 0.000 0.654 295 W CB -2.290 27.190 29.460 0.033 0.000 2.251 295 W HN 0.993 nan 8.180 nan 0.000 1.360 296 T N -4.038 110.631 114.554 0.192 0.000 3.057 296 T HA 0.061 4.428 4.350 0.030 0.000 0.254 296 T C 0.360 175.138 174.700 0.130 0.000 1.094 296 T CA 1.046 63.227 62.100 0.134 0.000 1.088 296 T CB 0.344 69.259 68.868 0.079 0.000 0.934 296 T HN 0.099 nan 8.240 nan 0.000 0.497 297 D N 0.604 121.097 120.400 0.156 0.000 2.375 297 D HA 0.429 5.087 4.640 0.030 0.000 0.259 297 D C -1.094 175.288 176.300 0.136 0.000 1.235 297 D CA -0.652 53.434 54.000 0.144 0.000 0.924 297 D CB 0.072 40.977 40.800 0.175 0.000 1.143 297 D HN 0.386 nan 8.370 nan 0.000 0.529 298 I N 3.644 124.258 120.570 0.074 0.000 2.465 298 I HA 0.380 4.568 4.170 0.030 0.000 0.291 298 I C -1.791 174.265 176.117 -0.102 0.000 1.014 298 I CA -2.111 59.170 61.300 -0.033 0.000 1.093 298 I CB 1.986 39.993 38.000 0.011 0.000 1.267 298 I HN 0.225 nan 8.210 nan 0.000 0.431 299 P HA 0.001 nan 4.420 nan 0.000 0.268 299 P C -0.615 176.620 177.300 -0.107 0.000 1.204 299 P CA -0.154 62.852 63.100 -0.156 0.000 0.768 299 P CB 0.527 32.092 31.700 -0.225 0.000 0.842 300 D N 4.163 124.540 120.400 -0.039 0.000 2.426 300 D HA -0.013 4.645 4.640 0.030 0.000 0.261 300 D C -1.307 174.986 176.300 -0.012 0.000 1.245 300 D CA -1.512 52.479 54.000 -0.016 0.000 0.917 300 D CB 0.572 41.379 40.800 0.010 0.000 1.123 300 D HN 0.142 nan 8.370 nan 0.000 0.508 301 P HA -0.152 nan 4.420 nan 0.000 0.217 301 P C 0.664 177.974 177.300 0.017 0.000 1.148 301 P CA 1.462 64.550 63.100 -0.021 0.000 0.828 301 P CB 0.199 31.883 31.700 -0.027 0.000 0.783 302 K N -0.678 119.749 120.400 0.045 0.000 2.459 302 K HA 0.034 4.372 4.320 0.030 0.000 0.193 302 K C 1.465 178.184 176.600 0.198 0.000 1.030 302 K CA 0.728 57.075 56.287 0.100 0.000 1.026 302 K CB 0.000 32.545 32.500 0.075 0.000 0.809 302 K HN 0.162 nan 8.250 nan 0.000 0.504 303 K N 0.352 120.851 120.400 0.165 0.000 2.374 303 K HA 0.133 4.471 4.320 0.030 0.000 0.202 303 K C -0.465 176.280 176.600 0.242 0.000 1.040 303 K CA -0.286 56.150 56.287 0.249 0.000 1.085 303 K CB 0.501 33.079 32.500 0.131 0.000 0.873 303 K HN -0.053 nan 8.250 nan 0.000 0.539 304 L N 1.667 122.950 121.223 0.100 0.000 2.292 304 L HA 0.225 4.583 4.340 0.030 0.000 0.284 304 L C -0.773 176.032 176.870 -0.109 0.000 1.065 304 L CA -0.399 54.455 54.840 0.023 0.000 0.806 304 L CB 1.368 43.426 42.059 -0.000 0.000 1.175 304 L HN -0.244 nan 8.230 nan 0.000 0.431 305 V N 6.633 126.515 119.914 -0.053 0.000 2.357 305 V HA 0.316 4.453 4.120 0.030 0.000 0.284 305 V C -0.414 175.662 176.094 -0.030 0.000 1.018 305 V CA -0.567 61.666 62.300 -0.112 0.000 0.841 305 V CB 1.364 33.168 31.823 -0.031 0.000 0.991 305 V HN 0.587 nan 8.190 nan 0.000 0.437 306 L N 5.954 127.144 121.223 -0.054 0.000 2.287 306 L HA 0.727 5.085 4.340 0.030 0.000 0.280 306 L C 0.530 177.355 176.870 -0.075 0.000 1.055 306 L CA -0.185 54.649 54.840 -0.011 0.000 0.863 306 L CB 0.817 42.886 42.059 0.017 0.000 1.245 306 L HN 0.662 nan 8.230 nan 0.000 0.432 307 A N 5.054 127.824 122.820 -0.083 0.000 2.582 307 A HA 0.513 4.851 4.320 0.030 0.000 0.336 307 A C 0.264 177.785 177.584 -0.106 0.000 1.445 307 A CA -0.618 51.310 52.037 -0.181 0.000 0.997 307 A CB -0.290 18.603 19.000 -0.178 0.000 1.148 307 A HN 0.662 nan 8.150 nan 0.000 0.514 308 E N 2.156 122.296 120.200 -0.101 0.000 2.405 308 E HA 0.130 4.498 4.350 0.030 0.000 0.253 308 E C -1.535 175.017 176.600 -0.080 0.000 1.257 308 E CA -1.712 54.644 56.400 -0.072 0.000 0.960 308 E CB 0.002 29.669 29.700 -0.055 0.000 1.077 308 E HN 0.244 nan 8.360 nan 0.000 0.512 309 P HA -0.080 nan 4.420 nan 0.000 0.216 309 P C 0.573 177.806 177.300 -0.110 0.000 1.150 309 P CA 1.677 64.721 63.100 -0.093 0.000 0.837 309 P CB 0.265 31.899 31.700 -0.110 0.000 0.786 310 R N -1.549 118.893 120.500 -0.097 0.000 2.590 310 R HA 0.291 4.649 4.340 0.030 0.000 0.410 310 R C -0.128 176.177 176.300 0.007 0.000 1.010 310 R CA 0.082 56.144 56.100 -0.063 0.000 1.155 310 R CB 0.654 30.881 30.300 -0.122 0.000 1.455 310 R HN 0.186 nan 8.270 nan 0.000 0.567 311 S N -1.468 114.213 115.700 -0.031 0.000 2.565 311 S HA 0.561 5.049 4.470 0.030 0.000 0.269 311 S C -0.930 173.613 174.600 -0.095 0.000 1.153 311 S CA -0.779 57.407 58.200 -0.023 0.000 0.835 311 S CB 2.350 65.546 63.200 -0.007 0.000 1.122 311 S HN -0.131 nan 8.310 nan 0.000 0.462 312 V N 1.399 121.269 119.914 -0.074 0.000 2.588 312 V HA 0.627 4.765 4.120 0.030 0.000 0.304 312 V C -0.842 175.260 176.094 0.014 0.000 1.042 312 V CA -0.676 61.531 62.300 -0.155 0.000 0.877 312 V CB 1.839 33.418 31.823 -0.406 0.000 0.996 312 V HN 0.860 nan 8.190 nan 0.000 0.425 313 V N 5.180 125.070 119.914 -0.040 0.000 2.357 313 V HA 0.671 4.809 4.120 0.030 0.000 0.284 313 V C -0.383 175.673 176.094 -0.063 0.000 1.018 313 V CA -0.462 61.821 62.300 -0.029 0.000 0.841 313 V CB 1.616 33.407 31.823 -0.054 0.000 0.991 313 V HN 0.629 nan 8.190 nan 0.000 0.437 314 V N 5.113 125.019 119.914 -0.013 0.000 2.851 314 V HA 0.561 4.698 4.120 0.030 0.000 0.307 314 V C 0.243 176.287 176.094 -0.082 0.000 1.129 314 V CA -0.402 61.827 62.300 -0.119 0.000 0.932 314 V CB 1.980 33.778 31.823 -0.041 0.000 1.024 314 V HN 0.942 nan 8.190 nan 0.000 0.426 315 N N 4.055 122.588 118.700 -0.279 0.000 2.725 315 N HA -0.159 4.599 4.740 0.030 0.000 0.249 315 N C 0.888 176.409 175.510 0.018 0.000 1.103 315 N CA 2.033 55.070 53.050 -0.022 0.000 0.707 315 N CB -1.146 37.438 38.487 0.163 0.000 1.043 315 N HN 2.260 nan 8.380 nan 0.000 0.553 316 G N -1.782 106.991 108.800 -0.046 0.000 2.159 316 G HA2 -0.287 3.691 3.960 0.030 0.000 0.256 316 G HA3 -0.287 3.691 3.960 0.030 0.000 0.256 316 G C 0.109 174.963 174.900 -0.076 0.000 0.977 316 G CA 0.469 45.546 45.100 -0.039 0.000 0.652 316 G HN 0.548 nan 8.290 nan 0.000 0.531 317 I N -0.137 120.370 120.570 -0.106 0.000 2.509 317 I HA 0.507 4.694 4.170 0.030 0.000 0.293 317 I C 0.410 176.301 176.117 -0.377 0.000 1.020 317 I CA -1.083 60.054 61.300 -0.271 0.000 1.088 317 I CB 1.971 39.758 38.000 -0.354 0.000 1.267 317 I HN 0.095 nan 8.210 nan 0.000 0.430 318 R N 5.180 125.418 120.500 -0.438 0.000 2.265 318 R HA 0.515 4.873 4.340 0.030 0.000 0.319 318 R C -1.724 174.262 176.300 -0.524 0.000 1.006 318 R CA -0.347 55.548 56.100 -0.341 0.000 0.880 318 R CB 0.728 30.920 30.300 -0.181 0.000 1.077 318 R HN 0.418 nan 8.270 nan 0.000 0.454 319 F N 6.945 126.859 119.950 -0.060 0.000 2.359 319 F HA 0.368 4.912 4.527 0.029 0.000 0.370 319 F C -1.803 173.968 175.800 -0.048 0.000 1.077 319 F CA -2.307 55.662 58.000 -0.051 0.000 1.136 319 F CB 1.305 40.267 39.000 -0.063 0.000 1.387 319 F HN 0.402 nan 8.300 nan 0.000 0.468 320 P HA 0.083 nan 4.420 nan 0.000 0.273 320 P C 0.090 177.447 177.300 0.095 0.000 1.250 320 P CA 0.003 63.143 63.100 0.066 0.000 0.793 320 P CB 0.895 32.614 31.700 0.033 0.000 1.011 321 S N -3.016 112.742 115.700 0.096 0.000 3.698 321 S HA -0.091 4.396 4.470 0.030 0.000 0.338 321 S C 0.021 174.679 174.600 0.096 0.000 1.089 321 S CA 0.557 58.822 58.200 0.109 0.000 0.991 321 S CB -2.197 61.038 63.200 0.059 0.000 0.909 321 S HN 0.418 nan 8.310 nan 0.000 0.485 322 V N 2.330 122.328 119.914 0.141 0.000 2.380 322 V HA 0.290 4.428 4.120 0.030 0.000 0.286 322 V C 0.351 176.563 176.094 0.198 0.000 1.015 322 V CA -0.626 61.730 62.300 0.093 0.000 0.834 322 V CB 1.031 32.860 31.823 0.010 0.000 1.009 322 V HN 0.544 nan 8.190 nan 0.000 0.428 323 H N 4.015 123.083 119.070 -0.004 0.000 2.722 323 H HA 0.124 4.698 4.556 0.030 0.000 0.328 323 H C 0.853 176.192 175.328 0.019 0.000 1.067 323 H CA -0.787 55.259 56.048 -0.002 0.000 1.447 323 H CB 2.048 31.811 29.762 0.002 0.000 1.469 323 H HN 0.522 nan 8.280 nan 0.000 0.544 324 L N 4.058 125.340 121.223 0.098 0.000 2.043 324 L HA -0.217 4.140 4.340 0.030 0.000 0.212 324 L C 2.366 179.311 176.870 0.124 0.000 1.075 324 L CA 1.793 56.687 54.840 0.090 0.000 0.752 324 L CB -0.541 41.533 42.059 0.025 0.000 0.891 324 L HN 0.593 nan 8.230 nan 0.000 0.432 325 K N -0.758 119.696 120.400 0.091 0.000 2.057 325 K HA -0.196 4.142 4.320 0.030 0.000 0.207 325 K C 1.651 178.292 176.600 0.069 0.000 1.049 325 K CA 1.833 58.161 56.287 0.069 0.000 0.931 325 K CB -0.201 32.330 32.500 0.050 0.000 0.714 325 K HN 0.424 nan 8.250 nan 0.000 0.440 326 D N -0.241 120.213 120.400 0.089 0.000 2.117 326 D HA -0.173 4.484 4.640 0.030 0.000 0.198 326 D C 1.802 178.134 176.300 0.053 0.000 0.982 326 D CA 0.957 54.991 54.000 0.056 0.000 0.828 326 D CB -0.519 40.307 40.800 0.043 0.000 0.967 326 D HN 0.280 nan 8.370 nan 0.000 0.464 327 Y N 1.779 122.051 120.300 -0.047 0.000 2.097 327 Y HA -0.194 4.375 4.550 0.030 0.000 0.282 327 Y C 2.220 178.047 175.900 -0.121 0.000 1.152 327 Y CA 1.428 59.472 58.100 -0.094 0.000 1.136 327 Y CB -0.538 37.859 38.460 -0.104 0.000 0.975 327 Y HN -0.112 nan 8.280 nan 0.000 0.498 328 L N -0.832 120.314 121.223 -0.128 0.000 2.083 328 L HA -0.230 4.127 4.340 0.030 0.000 0.209 328 L C 2.365 179.165 176.870 -0.117 0.000 1.083 328 L CA 1.807 56.505 54.840 -0.236 0.000 0.752 328 L CB -0.926 41.120 42.059 -0.021 0.000 0.899 328 L HN 0.233 nan 8.230 nan 0.000 0.433 329 T N -0.716 113.810 114.554 -0.047 0.000 2.708 329 T HA -0.147 4.220 4.350 0.030 0.000 0.266 329 T C 2.045 176.721 174.700 -0.039 0.000 1.037 329 T CA 1.135 63.225 62.100 -0.015 0.000 1.146 329 T CB -0.127 68.740 68.868 -0.002 0.000 0.865 329 T HN 0.274 nan 8.240 nan 0.000 0.435 330 R N 0.275 120.729 120.500 -0.077 0.000 2.090 330 R HA 0.076 4.433 4.340 0.030 0.000 0.228 330 R C 2.386 178.618 176.300 -0.114 0.000 1.110 330 R CA 0.718 56.769 56.100 -0.081 0.000 0.973 330 R CB -0.608 29.645 30.300 -0.079 0.000 0.869 330 R HN 0.247 nan 8.270 nan 0.000 0.440 331 L N 1.036 122.118 121.223 -0.234 0.000 2.083 331 L HA -0.055 4.303 4.340 0.030 0.000 0.209 331 L C 2.254 179.128 176.870 0.006 0.000 1.083 331 L CA 1.694 56.388 54.840 -0.245 0.000 0.752 331 L CB -0.575 41.091 42.059 -0.655 0.000 0.899 331 L HN 0.091 nan 8.230 nan 0.000 0.433 332 A N -1.068 121.798 122.820 0.077 0.000 1.940 332 A HA -0.269 4.069 4.320 0.030 0.000 0.219 332 A C 2.169 179.793 177.584 0.067 0.000 1.176 332 A CA 1.862 53.996 52.037 0.160 0.000 0.631 332 A CB -0.562 18.518 19.000 0.133 0.000 0.814 332 A HN 0.664 nan 8.150 nan 0.000 0.446 333 Q N -1.184 118.631 119.800 0.025 0.000 2.369 333 Q HA -0.054 4.304 4.340 0.030 0.000 0.206 333 Q C 1.542 177.548 176.000 0.010 0.000 0.963 333 Q CA 1.366 57.175 55.803 0.011 0.000 0.894 333 Q CB 0.006 28.741 28.738 -0.004 0.000 0.965 333 Q HN 0.645 nan 8.270 nan 0.000 0.475 334 K N -0.820 119.588 120.400 0.012 0.000 2.435 334 K HA 0.156 4.494 4.320 0.030 0.000 0.199 334 K C 0.017 176.634 176.600 0.027 0.000 1.153 334 K CA -0.146 56.147 56.287 0.010 0.000 0.974 334 K CB 1.196 33.691 32.500 -0.007 0.000 0.997 334 K HN -0.089 nan 8.250 nan 0.000 0.547 335 V N 2.505 122.452 119.914 0.055 0.000 2.843 335 V HA 0.044 4.182 4.120 0.030 0.000 0.305 335 V C 0.035 176.156 176.094 0.045 0.000 1.065 335 V CA -0.084 62.264 62.300 0.080 0.000 1.116 335 V CB 1.180 33.109 31.823 0.178 0.000 0.968 335 V HN 0.395 nan 8.190 nan 0.000 0.487 336 S N 5.149 120.873 115.700 0.039 0.000 2.672 336 S HA 0.499 4.986 4.470 0.030 0.000 0.276 336 S C -0.316 174.288 174.600 0.008 0.000 1.207 336 S CA -0.763 57.449 58.200 0.020 0.000 1.002 336 S CB 1.182 64.394 63.200 0.020 0.000 0.998 336 S HN 0.731 nan 8.310 nan 0.000 0.542 337 K N 1.125 121.524 120.400 -0.001 0.000 2.378 337 K HA 0.202 4.539 4.320 0.030 0.000 0.288 337 K C -0.870 175.728 176.600 -0.004 0.000 1.057 337 K CA 0.451 56.732 56.287 -0.011 0.000 0.971 337 K CB -0.142 32.354 32.500 -0.007 0.000 0.975 337 K HN 0.612 nan 8.250 nan 0.000 0.475 338 K N 3.571 123.965 120.400 -0.010 0.000 2.579 338 K HA 0.096 4.434 4.320 0.030 0.000 0.225 338 K C 0.083 176.685 176.600 0.004 0.000 0.992 338 K CA -0.247 56.042 56.287 0.003 0.000 1.018 338 K CB 1.134 33.642 32.500 0.012 0.000 1.249 338 K HN 0.752 nan 8.250 nan 0.000 0.489 339 T N -2.268 112.295 114.554 0.016 0.000 3.129 339 T HA 0.006 4.374 4.350 0.030 0.000 0.251 339 T C 1.816 176.548 174.700 0.054 0.000 1.117 339 T CA 0.494 62.611 62.100 0.029 0.000 1.034 339 T CB 0.228 69.114 68.868 0.031 0.000 0.968 339 T HN 0.491 nan 8.240 nan 0.000 0.526 340 G N 2.337 111.169 108.800 0.052 0.000 2.469 340 G HA2 -0.272 3.705 3.960 0.030 0.000 0.220 340 G HA3 -0.272 3.705 3.960 0.030 0.000 0.220 340 G C 1.912 176.885 174.900 0.121 0.000 1.136 340 G CA 1.364 46.510 45.100 0.077 0.000 0.759 340 G HN 0.722 nan 8.290 nan 0.000 0.562 341 S N 0.272 116.029 115.700 0.094 0.000 2.383 341 S HA -0.009 4.479 4.470 0.030 0.000 0.227 341 S C 2.256 176.982 174.600 0.210 0.000 1.026 341 S CA 1.227 59.505 58.200 0.129 0.000 0.981 341 S CB -0.330 62.906 63.200 0.060 0.000 0.818 341 S HN 0.194 nan 8.310 nan 0.000 0.472 342 L N 2.431 123.741 121.223 0.146 0.000 2.072 342 L HA -0.002 4.356 4.340 0.030 0.000 0.205 342 L C 1.742 178.741 176.870 0.216 0.000 1.079 342 L CA 1.868 56.812 54.840 0.174 0.000 0.752 342 L CB -0.787 41.331 42.059 0.099 0.000 0.906 342 L HN 0.133 nan 8.230 nan 0.000 0.436 343 D N -0.750 119.748 120.400 0.163 0.000 2.104 343 D HA -0.282 4.375 4.640 0.030 0.000 0.194 343 D C 2.037 178.425 176.300 0.146 0.000 0.994 343 D CA 1.701 55.781 54.000 0.133 0.000 0.830 343 D CB -0.434 40.430 40.800 0.107 0.000 0.959 343 D HN 0.381 nan 8.370 nan 0.000 0.452 344 F N 0.917 120.913 119.950 0.078 0.000 2.069 344 F HA -0.243 4.301 4.527 0.030 0.000 0.298 344 F C 2.214 178.070 175.800 0.093 0.000 1.113 344 F CA 1.235 59.278 58.000 0.071 0.000 1.214 344 F CB -0.539 38.505 39.000 0.073 0.000 0.978 344 F HN -0.102 nan 8.300 nan 0.000 0.474 345 F N 1.469 121.488 119.950 0.115 0.000 2.065 345 F HA -0.254 4.291 4.527 0.030 0.000 0.298 345 F C 2.291 178.038 175.800 -0.087 0.000 1.112 345 F CA 2.318 60.323 58.000 0.009 0.000 1.212 345 F CB -0.689 38.352 39.000 0.069 0.000 0.975 345 F HN -0.103 nan 8.300 nan 0.000 0.476 346 K N 0.067 120.422 120.400 -0.074 0.000 2.097 346 K HA -0.175 4.163 4.320 0.030 0.000 0.206 346 K C 2.325 178.774 176.600 -0.250 0.000 1.049 346 K CA 1.609 57.786 56.287 -0.183 0.000 0.933 346 K CB -0.491 32.013 32.500 0.006 0.000 0.717 346 K HN 0.445 nan 8.250 nan 0.000 0.442 347 S N 1.078 116.635 115.700 -0.238 0.000 2.442 347 S HA -0.087 4.401 4.470 0.030 0.000 0.236 347 S C 1.881 176.287 174.600 -0.323 0.000 1.007 347 S CA 0.792 58.842 58.200 -0.250 0.000 0.965 347 S CB -0.424 62.633 63.200 -0.240 0.000 0.773 347 S HN 0.210 nan 8.310 nan 0.000 0.504 348 L N 0.776 121.737 121.223 -0.436 0.000 2.156 348 L HA 0.082 4.440 4.340 0.030 0.000 0.208 348 L C 1.151 177.853 176.870 -0.281 0.000 1.095 348 L CA 0.663 55.276 54.840 -0.379 0.000 0.770 348 L CB -1.056 40.755 42.059 -0.415 0.000 0.914 348 L HN 0.382 nan 8.230 nan 0.000 0.439 349 N N -0.420 118.096 118.700 -0.307 0.000 2.727 349 N HA -0.222 4.536 4.740 0.030 0.000 0.251 349 N C 0.511 175.904 175.510 -0.195 0.000 1.040 349 N CA 0.665 53.582 53.050 -0.221 0.000 0.712 349 N CB -0.525 37.873 38.487 -0.148 0.000 0.912 349 N HN 0.395 nan 8.380 nan 0.000 0.545 350 A N 0.139 122.802 122.820 -0.260 0.000 2.132 350 A HA 0.542 4.880 4.320 0.030 0.000 0.213 350 A C 1.528 179.052 177.584 -0.100 0.000 1.154 350 A CA 1.378 53.316 52.037 -0.165 0.000 0.753 350 A CB -0.329 18.570 19.000 -0.168 0.000 0.826 350 A HN 1.706 nan 8.150 nan 0.000 0.469 351 G N -0.464 108.272 108.800 -0.107 0.000 2.828 351 G HA2 -0.121 3.857 3.960 0.030 0.000 0.463 351 G HA3 -0.121 3.857 3.960 0.030 0.000 0.463 351 G C -0.566 174.339 174.900 0.009 0.000 1.394 351 G CA -0.236 44.837 45.100 -0.043 0.000 0.862 351 G HN 0.419 nan 8.290 nan 0.000 0.540 352 E N -0.804 119.411 120.200 0.025 0.000 2.345 352 E HA 0.399 4.767 4.350 0.030 0.000 0.259 352 E C 0.661 177.250 176.600 -0.019 0.000 1.117 352 E CA -0.919 55.508 56.400 0.045 0.000 0.913 352 E CB 1.440 31.168 29.700 0.047 0.000 1.057 352 E HN 0.660 nan 8.360 nan 0.000 0.432 353 L N 2.295 123.463 121.223 -0.092 0.000 2.601 353 L HA -0.082 4.276 4.340 0.030 0.000 0.277 353 L C 0.490 177.288 176.870 -0.120 0.000 1.219 353 L CA 0.629 55.340 54.840 -0.216 0.000 0.915 353 L CB 0.122 41.862 42.059 -0.531 0.000 1.160 353 L HN 0.299 nan 8.230 nan 0.000 0.494 354 K N 6.519 126.864 120.400 -0.092 0.000 2.349 354 K HA 0.177 4.514 4.320 0.030 0.000 0.289 354 K C -0.933 175.634 176.600 -0.054 0.000 1.064 354 K CA 0.026 56.279 56.287 -0.056 0.000 0.947 354 K CB 0.265 32.740 32.500 -0.042 0.000 1.007 354 K HN 0.689 nan 8.250 nan 0.000 0.478 355 K N 2.283 122.660 120.400 -0.039 0.000 2.259 355 K HA 0.432 4.769 4.320 0.030 0.000 0.249 355 K C -0.612 175.977 176.600 -0.018 0.000 0.942 355 K CA -0.970 55.300 56.287 -0.029 0.000 0.816 355 K CB 1.934 34.420 32.500 -0.024 0.000 1.155 355 K HN 0.692 nan 8.250 nan 0.000 0.428 356 A N 1.406 124.218 122.820 -0.015 0.000 2.407 356 A HA 0.530 4.868 4.320 0.030 0.000 0.248 356 A C -0.001 177.579 177.584 -0.006 0.000 1.082 356 A CA -0.272 51.759 52.037 -0.010 0.000 0.785 356 A CB 0.364 19.359 19.000 -0.008 0.000 1.020 356 A HN 0.792 nan 8.150 nan 0.000 0.489 357 A N 2.658 125.476 122.820 -0.004 0.000 2.313 357 A HA 0.616 4.954 4.320 0.030 0.000 0.261 357 A C -2.209 175.375 177.584 0.000 0.000 1.090 357 A CA -1.321 50.715 52.037 -0.002 0.000 0.807 357 A CB -0.763 18.236 19.000 -0.001 0.000 1.055 357 A HN 0.671 nan 8.150 nan 0.000 0.492 358 P HA 0.240 nan 4.420 nan 0.000 0.262 358 P C -0.229 177.074 177.300 0.005 0.000 1.182 358 P CA 0.540 63.643 63.100 0.004 0.000 0.761 358 P CB 0.339 32.042 31.700 0.006 0.000 0.795 359 A N 2.777 125.601 122.820 0.006 0.000 2.351 359 A HA 0.179 4.517 4.320 0.030 0.000 0.257 359 A C 0.385 177.974 177.584 0.008 0.000 1.087 359 A CA -0.387 51.655 52.037 0.007 0.000 0.798 359 A CB -0.063 18.943 19.000 0.010 0.000 1.033 359 A HN 0.539 nan 8.150 nan 0.000 0.488 360 D N 2.033 122.437 120.400 0.007 0.000 2.502 360 D HA 0.024 4.682 4.640 0.030 0.000 0.249 360 D C -1.166 175.140 176.300 0.010 0.000 1.188 360 D CA -1.165 52.840 54.000 0.007 0.000 0.890 360 D CB 0.741 41.544 40.800 0.005 0.000 1.140 360 D HN 0.198 nan 8.370 nan 0.000 0.505 361 P HA -0.126 nan 4.420 nan 0.000 0.222 361 P C 0.842 178.150 177.300 0.013 0.000 1.147 361 P CA 0.855 63.964 63.100 0.015 0.000 0.790 361 P CB 0.064 31.773 31.700 0.015 0.000 0.780 362 S N -1.800 113.905 115.700 0.009 0.000 2.548 362 S HA 0.373 4.861 4.470 0.030 0.000 0.215 362 S C 1.153 175.755 174.600 0.005 0.000 0.976 362 S CA -0.224 57.979 58.200 0.006 0.000 0.908 362 S CB -0.555 62.647 63.200 0.003 0.000 0.781 362 S HN 0.160 nan 8.310 nan 0.000 0.519 363 A N 2.814 125.638 122.820 0.007 0.000 2.366 363 A HA 0.562 4.899 4.320 0.030 0.000 0.249 363 A C -2.530 175.061 177.584 0.010 0.000 1.084 363 A CA -1.422 50.619 52.037 0.006 0.000 0.794 363 A CB -0.594 18.411 19.000 0.007 0.000 1.034 363 A HN 0.246 nan 8.150 nan 0.000 0.491 364 P HA 0.125 nan 4.420 nan 0.000 0.265 364 P C -0.256 177.061 177.300 0.028 0.000 1.193 364 P CA -0.159 62.950 63.100 0.015 0.000 0.765 364 P CB 0.230 31.938 31.700 0.012 0.000 0.823 365 L N 5.636 126.885 121.223 0.043 0.000 2.525 365 L HA 0.139 4.497 4.340 0.030 0.000 0.278 365 L C -0.131 176.767 176.870 0.048 0.000 1.218 365 L CA 0.446 55.318 54.840 0.053 0.000 0.878 365 L CB 0.085 42.194 42.059 0.082 0.000 1.127 365 L HN 0.229 nan 8.230 nan 0.000 0.492 366 V N 2.009 121.944 119.914 0.035 0.000 3.001 366 V HA 0.521 4.659 4.120 0.030 0.000 0.314 366 V C 0.783 176.890 176.094 0.021 0.000 1.099 366 V CA -0.488 61.828 62.300 0.027 0.000 0.989 366 V CB 1.513 33.346 31.823 0.017 0.000 1.040 366 V HN 0.809 nan 8.190 nan 0.000 0.434 367 N N 2.124 120.834 118.700 0.017 0.000 2.094 367 N HA -0.177 4.581 4.740 0.030 0.000 0.191 367 N C 1.672 177.183 175.510 0.001 0.000 1.023 367 N CA 2.602 55.658 53.050 0.010 0.000 0.857 367 N CB -0.239 38.255 38.487 0.011 0.000 1.013 367 N HN 1.011 nan 8.380 nan 0.000 0.426 368 A N -0.129 122.692 122.820 0.001 0.000 1.972 368 A HA -0.151 4.187 4.320 0.030 0.000 0.219 368 A C 2.143 179.721 177.584 -0.010 0.000 1.169 368 A CA 1.882 53.917 52.037 -0.004 0.000 0.635 368 A CB -0.746 18.251 19.000 -0.004 0.000 0.810 368 A HN 0.531 nan 8.150 nan 0.000 0.446 369 E N 0.210 120.408 120.200 -0.005 0.000 2.152 369 E HA -0.063 4.304 4.350 0.030 0.000 0.192 369 E C 1.656 178.244 176.600 -0.019 0.000 0.983 369 E CA 1.034 57.431 56.400 -0.005 0.000 0.818 369 E CB -0.380 29.325 29.700 0.008 0.000 0.758 369 E HN 0.636 nan 8.360 nan 0.000 0.467 370 I N 0.528 121.083 120.570 -0.024 0.000 2.179 370 I HA -0.273 3.915 4.170 0.030 0.000 0.242 370 I C 2.396 178.434 176.117 -0.132 0.000 1.088 370 I CA 1.184 62.445 61.300 -0.065 0.000 1.357 370 I CB -0.452 37.519 38.000 -0.049 0.000 1.051 370 I HN 0.214 nan 8.210 nan 0.000 0.409 371 A N 0.637 123.405 122.820 -0.087 0.000 1.933 371 A HA -0.250 4.087 4.320 0.030 0.000 0.218 371 A C 2.448 179.984 177.584 -0.081 0.000 1.175 371 A CA 1.752 53.736 52.037 -0.087 0.000 0.628 371 A CB -0.676 18.306 19.000 -0.031 0.000 0.814 371 A HN 0.360 nan 8.150 nan 0.000 0.444 372 R N -0.438 120.029 120.500 -0.054 0.000 2.083 372 R HA -0.184 4.173 4.340 0.030 0.000 0.237 372 R C 2.316 178.586 176.300 -0.050 0.000 1.137 372 R CA 1.946 58.023 56.100 -0.038 0.000 0.951 372 R CB -0.315 29.973 30.300 -0.020 0.000 0.851 372 R HN 0.693 nan 8.270 nan 0.000 0.434 373 Q N -0.356 119.404 119.800 -0.066 0.000 2.172 373 Q HA -0.081 4.277 4.340 0.030 0.000 0.200 373 Q C 2.176 178.111 176.000 -0.108 0.000 0.964 373 Q CA 1.359 57.129 55.803 -0.055 0.000 0.855 373 Q CB 0.206 28.932 28.738 -0.019 0.000 0.918 373 Q HN 0.229 nan 8.270 nan 0.000 0.444 374 V N 1.255 121.019 119.914 -0.250 0.000 2.307 374 V HA -0.262 3.876 4.120 0.030 0.000 0.245 374 V C 2.177 178.189 176.094 -0.135 0.000 1.045 374 V CA 2.019 64.122 62.300 -0.329 0.000 1.024 374 V CB -0.541 30.956 31.823 -0.545 0.000 0.651 374 V HN 0.406 nan 8.190 nan 0.000 0.449 375 E N 0.435 120.576 120.200 -0.098 0.000 2.118 375 E HA -0.253 4.114 4.350 0.030 0.000 0.195 375 E C 2.126 178.715 176.600 -0.018 0.000 0.992 375 E CA 1.413 57.789 56.400 -0.041 0.000 0.804 375 E CB -0.237 29.450 29.700 -0.022 0.000 0.741 375 E HN 0.582 nan 8.360 nan 0.000 0.458 376 A N 0.466 123.276 122.820 -0.016 0.000 2.121 376 A HA -0.071 4.266 4.320 0.030 0.000 0.218 376 A C 1.952 179.546 177.584 0.015 0.000 1.154 376 A CA 0.647 52.686 52.037 0.003 0.000 0.679 376 A CB -0.301 18.703 19.000 0.007 0.000 0.795 376 A HN 0.306 nan 8.150 nan 0.000 0.458 377 L N -0.408 120.825 121.223 0.017 0.000 2.558 377 L HA 0.161 4.518 4.340 0.030 0.000 0.225 377 L C 0.081 176.971 176.870 0.032 0.000 1.128 377 L CA -0.230 54.634 54.840 0.040 0.000 0.868 377 L CB -0.211 41.894 42.059 0.076 0.000 1.006 377 L HN 0.280 nan 8.230 nan 0.000 0.454 378 L N 0.840 122.074 121.223 0.017 0.000 2.410 378 L HA 0.160 4.517 4.340 0.030 0.000 0.273 378 L C 0.631 177.510 176.870 0.015 0.000 1.144 378 L CA 0.081 54.928 54.840 0.013 0.000 0.863 378 L CB 0.663 42.724 42.059 0.004 0.000 1.140 378 L HN 0.173 nan 8.230 nan 0.000 0.463 379 T N -0.356 114.208 114.554 0.015 0.000 2.858 379 T HA 0.449 4.817 4.350 0.030 0.000 0.285 379 T C -2.292 172.413 174.700 0.008 0.000 1.052 379 T CA -1.863 60.245 62.100 0.013 0.000 1.009 379 T CB 1.982 70.861 68.868 0.017 0.000 1.241 379 T HN 0.172 nan 8.240 nan 0.000 0.542 380 P HA 0.074 nan 4.420 nan 0.000 0.225 380 P C 0.752 178.055 177.300 0.005 0.000 1.148 380 P CA 0.780 63.879 63.100 -0.002 0.000 0.779 380 P CB -0.039 31.657 31.700 -0.006 0.000 0.780 381 N N -1.538 117.170 118.700 0.013 0.000 2.235 381 N HA 0.030 4.788 4.740 0.030 0.000 0.209 381 N C -0.475 175.057 175.510 0.036 0.000 1.122 381 N CA 0.170 53.234 53.050 0.022 0.000 0.845 381 N CB -0.125 38.373 38.487 0.020 0.000 1.004 381 N HN -0.104 nan 8.380 nan 0.000 0.499 382 T N -0.395 114.177 114.554 0.030 0.000 2.907 382 T HA 0.414 4.782 4.350 0.030 0.000 0.284 382 T C -0.348 174.368 174.700 0.026 0.000 1.004 382 T CA -0.239 61.881 62.100 0.033 0.000 1.063 382 T CB 1.623 70.505 68.868 0.024 0.000 0.992 382 T HN -0.080 nan 8.240 nan 0.000 0.483 383 T N 2.162 116.726 114.554 0.017 0.000 2.824 383 T HA 0.511 4.879 4.350 0.030 0.000 0.282 383 T C -0.494 174.141 174.700 -0.108 0.000 0.993 383 T CA -0.534 61.527 62.100 -0.065 0.000 0.967 383 T CB 1.297 70.080 68.868 -0.142 0.000 0.960 383 T HN 0.325 nan 8.240 nan 0.000 0.441 384 V N 4.834 124.669 119.914 -0.132 0.000 2.370 384 V HA 0.401 4.538 4.120 0.030 0.000 0.283 384 V C -0.161 175.831 176.094 -0.170 0.000 1.023 384 V CA -0.934 61.296 62.300 -0.116 0.000 0.857 384 V CB 1.207 32.972 31.823 -0.098 0.000 0.985 384 V HN 0.728 nan 8.190 nan 0.000 0.443 385 I N 4.614 125.101 120.570 -0.137 0.000 2.301 385 I HA 0.487 4.675 4.170 0.030 0.000 0.292 385 I C 0.577 176.714 176.117 0.032 0.000 1.046 385 I CA -0.075 61.165 61.300 -0.100 0.000 1.282 385 I CB 0.985 38.863 38.000 -0.202 0.000 1.409 385 I HN 0.671 nan 8.210 nan 0.000 0.484 386 A N 5.878 128.780 122.820 0.136 0.000 2.267 386 A HA 0.515 4.853 4.320 0.030 0.000 0.315 386 A C 0.050 177.947 177.584 0.522 0.000 1.297 386 A CA -0.579 51.596 52.037 0.231 0.000 0.865 386 A CB 0.665 19.710 19.000 0.075 0.000 1.165 386 A HN 0.651 nan 8.150 nan 0.000 0.513 387 E N 1.753 122.185 120.200 0.388 0.000 2.373 387 E HA 0.340 4.708 4.350 0.030 0.000 0.263 387 E C 0.112 176.782 176.600 0.118 0.000 1.073 387 E CA 0.149 56.772 56.400 0.372 0.000 0.894 387 E CB 0.531 30.355 29.700 0.205 0.000 1.008 387 E HN 0.545 nan 8.360 nan 0.000 0.420 388 T N 2.702 117.209 114.554 -0.078 0.000 2.908 388 T HA 0.473 4.841 4.350 0.030 0.000 0.301 388 T C 0.258 174.568 174.700 -0.651 0.000 1.019 388 T CA 0.907 62.458 62.100 -0.915 0.000 1.152 388 T CB -0.058 68.482 68.868 -0.546 0.000 0.966 388 T HN 0.715 nan 8.240 nan 0.000 0.540 389 G N 3.057 111.364 108.800 -0.823 0.000 2.302 389 G HA2 -0.034 3.944 3.960 0.030 0.000 0.276 389 G HA3 -0.034 3.944 3.960 0.030 0.000 0.276 389 G C 0.181 175.028 174.900 -0.087 0.000 1.316 389 G CA -0.125 44.790 45.100 -0.308 0.000 0.988 389 G HN 0.510 nan 8.290 nan 0.000 0.479 390 D N -0.135 120.303 120.400 0.064 0.000 2.310 390 D HA 0.041 4.698 4.640 0.030 0.000 0.212 390 D C 2.454 178.898 176.300 0.241 0.000 0.965 390 D CA 1.774 55.903 54.000 0.216 0.000 0.879 390 D CB -0.004 40.864 40.800 0.113 0.000 0.921 390 D HN 0.256 nan 8.370 nan 0.000 0.510 391 S N -0.354 115.433 115.700 0.145 0.000 2.400 391 S HA -0.157 4.330 4.470 0.030 0.000 0.232 391 S C 1.415 176.196 174.600 0.303 0.000 1.025 391 S CA 0.553 58.856 58.200 0.173 0.000 0.993 391 S CB -0.265 63.017 63.200 0.136 0.000 0.808 391 S HN 0.456 nan 8.310 nan 0.000 0.478 392 W N 1.297 122.639 121.300 0.069 0.000 2.317 392 W HA -0.102 4.574 4.660 0.028 0.000 0.318 392 W C 1.856 178.300 176.519 -0.126 0.000 1.227 392 W CA 0.583 57.885 57.345 -0.072 0.000 1.269 392 W CB -1.449 27.696 29.460 -0.525 0.000 1.155 392 W HN 0.345 nan 8.180 nan 0.000 0.484 393 F N 0.153 120.291 119.950 0.313 0.000 2.206 393 F HA -0.148 4.396 4.527 0.030 0.000 0.298 393 F C 2.219 178.118 175.800 0.165 0.000 1.090 393 F CA 1.212 59.331 58.000 0.199 0.000 1.323 393 F CB -1.207 37.829 39.000 0.059 0.000 1.028 393 F HN -0.168 nan 8.300 nan 0.000 0.492 394 N N 0.660 119.535 118.700 0.292 0.000 2.084 394 N HA -0.152 4.606 4.740 0.030 0.000 0.190 394 N C 2.086 177.683 175.510 0.145 0.000 1.030 394 N CA 1.512 54.665 53.050 0.171 0.000 0.849 394 N CB -0.748 37.804 38.487 0.107 0.000 1.012 394 N HN 0.270 nan 8.380 nan 0.000 0.423 395 A N 0.724 123.639 122.820 0.158 0.000 1.933 395 A HA -0.177 4.160 4.320 0.030 0.000 0.218 395 A C 2.192 179.863 177.584 0.145 0.000 1.175 395 A CA 1.511 53.607 52.037 0.100 0.000 0.628 395 A CB -0.601 18.423 19.000 0.040 0.000 0.814 395 A HN 0.269 nan 8.150 nan 0.000 0.444 396 Q N -0.012 119.934 119.800 0.244 0.000 2.226 396 Q HA -0.073 4.285 4.340 0.030 0.000 0.204 396 Q C 1.908 178.105 176.000 0.329 0.000 0.975 396 Q CA 1.543 57.505 55.803 0.265 0.000 0.866 396 Q CB -0.245 28.662 28.738 0.281 0.000 0.915 396 Q HN 0.670 nan 8.270 nan 0.000 0.440 397 R N -1.039 119.629 120.500 0.280 0.000 2.299 397 R HA 0.169 4.526 4.340 0.030 0.000 0.197 397 R C 0.056 176.468 176.300 0.186 0.000 0.971 397 R CA 0.025 56.264 56.100 0.231 0.000 1.030 397 R CB 0.091 30.462 30.300 0.118 0.000 0.932 397 R HN 0.284 nan 8.270 nan 0.000 0.477 398 M N 1.248 120.945 119.600 0.161 0.000 2.211 398 M HA 0.123 4.621 4.480 0.030 0.000 0.356 398 M C 0.032 176.415 176.300 0.138 0.000 1.216 398 M CA -0.401 54.962 55.300 0.105 0.000 1.134 398 M CB 1.147 33.775 32.600 0.047 0.000 1.564 398 M HN -0.342 nan 8.290 nan 0.000 0.463 399 K N 3.896 124.366 120.400 0.118 0.000 2.312 399 K HA 0.387 4.725 4.320 0.030 0.000 0.287 399 K C -1.384 175.256 176.600 0.067 0.000 1.062 399 K CA 0.059 56.422 56.287 0.127 0.000 0.934 399 K CB 0.287 32.860 32.500 0.123 0.000 1.027 399 K HN 0.625 nan 8.250 nan 0.000 0.478 400 L N 7.877 129.126 121.223 0.044 0.000 2.265 400 L HA 0.398 4.756 4.340 0.030 0.000 0.288 400 L C -1.867 174.997 176.870 -0.011 0.000 1.058 400 L CA -2.311 52.529 54.840 -0.001 0.000 0.809 400 L CB 1.157 43.196 42.059 -0.033 0.000 1.179 400 L HN 0.613 nan 8.230 nan 0.000 0.429 401 P HA 0.021 nan 4.420 nan 0.000 0.268 401 P C -0.748 176.532 177.300 -0.034 0.000 1.204 401 P CA -0.361 62.732 63.100 -0.013 0.000 0.768 401 P CB 0.374 32.072 31.700 -0.003 0.000 0.842 402 N N 1.599 120.270 118.700 -0.048 0.000 2.357 402 N HA 0.189 4.947 4.740 0.030 0.000 0.257 402 N C 1.713 177.193 175.510 -0.050 0.000 1.250 402 N CA 1.862 54.870 53.050 -0.070 0.000 0.862 402 N CB -0.356 38.081 38.487 -0.083 0.000 1.066 402 N HN 0.771 nan 8.380 nan 0.000 0.468 403 G N 0.040 108.809 108.800 -0.051 0.000 2.279 403 G HA2 -0.211 3.767 3.960 0.030 0.000 0.223 403 G HA3 -0.211 3.767 3.960 0.030 0.000 0.223 403 G C 0.250 175.143 174.900 -0.013 0.000 1.015 403 G CA 0.114 45.196 45.100 -0.030 0.000 0.621 403 G HN 0.917 nan 8.290 nan 0.000 0.506 404 A N 1.221 124.030 122.820 -0.018 0.000 2.462 404 A HA 0.653 4.990 4.320 0.030 0.000 0.243 404 A C 0.639 178.215 177.584 -0.012 0.000 1.076 404 A CA 0.445 52.476 52.037 -0.011 0.000 0.773 404 A CB 0.287 19.278 19.000 -0.016 0.000 1.010 404 A HN 0.439 nan 8.150 nan 0.000 0.493 405 R N 1.019 121.515 120.500 -0.007 0.000 2.778 405 R HA 0.640 4.998 4.340 0.030 0.000 0.277 405 R C -1.310 174.942 176.300 -0.080 0.000 0.977 405 R CA -0.764 55.331 56.100 -0.008 0.000 0.950 405 R CB 1.593 31.922 30.300 0.049 0.000 1.165 405 R HN 0.421 nan 8.270 nan 0.000 0.474 406 V N 2.225 122.066 119.914 -0.122 0.000 2.540 406 V HA 0.312 4.449 4.120 0.030 0.000 0.302 406 V C -0.287 175.663 176.094 -0.240 0.000 1.035 406 V CA -0.807 61.338 62.300 -0.259 0.000 0.873 406 V CB 2.178 33.754 31.823 -0.411 0.000 0.992 406 V HN 0.521 nan 8.190 nan 0.000 0.428 407 E N 3.433 123.498 120.200 -0.225 0.000 2.145 407 E HA 0.490 4.858 4.350 0.030 0.000 0.270 407 E C -1.589 175.047 176.600 0.059 0.000 0.906 407 E CA -0.394 55.994 56.400 -0.019 0.000 0.761 407 E CB 2.019 31.752 29.700 0.055 0.000 1.116 407 E HN 0.526 nan 8.360 nan 0.000 0.408 408 Y N 0.475 120.784 120.300 0.014 0.000 2.485 408 Y HA 0.231 4.798 4.550 0.029 0.000 0.345 408 Y C 0.653 176.314 175.900 -0.398 0.000 0.998 408 Y CA -0.928 57.075 58.100 -0.162 0.000 1.059 408 Y CB 1.771 40.019 38.460 -0.352 0.000 1.234 408 Y HN 0.394 nan 8.280 nan 0.000 0.461 409 E N 3.610 123.534 120.200 -0.461 0.000 3.588 409 E HA 0.200 4.567 4.350 0.030 0.000 0.213 409 E C 0.079 176.560 176.600 -0.199 0.000 1.168 409 E CA 0.067 56.077 56.400 -0.650 0.000 1.254 409 E CB 0.171 28.895 29.700 -1.627 0.000 1.302 409 E HN 0.847 nan 8.360 nan 0.000 0.429 410 M N 0.514 119.960 119.600 -0.256 0.000 2.506 410 M HA -0.078 4.420 4.480 0.030 0.000 0.260 410 M C 1.944 178.189 176.300 -0.091 0.000 1.104 410 M CA 0.903 55.995 55.300 -0.346 0.000 1.112 410 M CB 0.292 32.356 32.600 -0.893 0.000 1.401 410 M HN 0.190 nan 8.290 nan 0.000 0.473 411 Q N 0.054 119.833 119.800 -0.035 0.000 2.107 411 Q HA -0.114 4.243 4.340 0.030 0.000 0.195 411 Q C 1.830 177.947 176.000 0.194 0.000 0.964 411 Q CA 1.550 57.386 55.803 0.055 0.000 0.833 411 Q CB -0.374 28.401 28.738 0.062 0.000 0.910 411 Q HN 0.614 nan 8.270 nan 0.000 0.465 412 W N 0.660 121.953 121.300 -0.011 0.000 2.408 412 W HA 0.053 4.727 4.660 0.023 0.000 0.311 412 W C 0.571 177.141 176.519 0.085 0.000 1.190 412 W CA 1.514 58.889 57.345 0.050 0.000 1.321 412 W CB -0.116 29.394 29.460 0.083 0.000 1.143 412 W HN 0.406 nan 8.180 nan 0.000 0.501 413 G N 1.322 110.259 108.800 0.228 0.000 2.314 413 G HA2 -0.329 3.648 3.960 0.030 0.000 0.292 413 G HA3 -0.329 3.648 3.960 0.030 0.000 0.292 413 G C -0.195 174.752 174.900 0.078 0.000 1.059 413 G CA 0.409 45.629 45.100 0.200 0.000 0.982 413 G HN 0.571 nan 8.290 nan 0.000 0.505 414 H N 0.918 120.011 119.070 0.039 0.000 2.846 414 H HA 0.368 4.941 4.556 0.028 0.000 0.278 414 H C 1.414 176.781 175.328 0.064 0.000 1.117 414 H CA -0.316 55.768 56.048 0.061 0.000 1.406 414 H CB -0.049 29.909 29.762 0.327 0.000 1.445 414 H HN 0.642 nan 8.280 nan 0.000 0.469 415 I N 1.395 121.981 120.570 0.026 0.000 2.775 415 I HA 0.202 4.390 4.170 0.030 0.000 0.290 415 I C 1.212 177.471 176.117 0.237 0.000 1.203 415 I CA 0.915 62.255 61.300 0.067 0.000 1.433 415 I CB 0.509 38.454 38.000 -0.091 0.000 1.354 415 I HN 0.737 nan 8.210 nan 0.000 0.579 416 G N 4.714 113.643 108.800 0.214 0.000 2.234 416 G HA2 -0.335 3.643 3.960 0.030 0.000 0.235 416 G HA3 -0.335 3.643 3.960 0.030 0.000 0.235 416 G C 0.397 175.358 174.900 0.103 0.000 0.997 416 G CA 0.436 45.652 45.100 0.193 0.000 0.623 416 G HN 1.102 nan 8.290 nan 0.000 0.514 417 W N 2.771 123.944 121.300 -0.212 0.000 2.321 417 W HA -0.164 4.513 4.660 0.029 0.000 0.306 417 W C 2.568 178.927 176.519 -0.266 0.000 1.217 417 W CA 3.538 60.480 57.345 -0.672 0.000 1.257 417 W CB -0.592 28.445 29.460 -0.705 0.000 1.145 417 W HN 0.737 nan 8.180 nan 0.000 0.509 418 S N 0.112 115.649 115.700 -0.272 0.000 2.402 418 S HA -0.250 4.237 4.470 0.030 0.000 0.233 418 S C 1.678 176.032 174.600 -0.409 0.000 1.030 418 S CA 1.907 59.730 58.200 -0.627 0.000 1.003 418 S CB -1.119 62.029 63.200 -0.087 0.000 0.813 418 S HN 0.224 nan 8.310 nan 0.000 0.477 419 V N 3.450 123.258 119.914 -0.177 0.000 2.255 419 V HA -0.022 4.116 4.120 0.030 0.000 0.243 419 V C -0.167 175.885 176.094 -0.071 0.000 1.038 419 V CA 1.768 64.029 62.300 -0.064 0.000 1.008 419 V CB -1.575 30.235 31.823 -0.022 0.000 0.645 419 V HN 0.429 nan 8.190 nan 0.000 0.449 420 P HA -0.093 nan 4.420 nan 0.000 0.217 420 P C 1.603 178.869 177.300 -0.056 0.000 1.151 420 P CA 2.019 65.130 63.100 0.020 0.000 0.828 420 P CB -0.069 31.682 31.700 0.085 0.000 0.788 421 A N 0.704 123.320 122.820 -0.340 0.000 1.902 421 A HA -0.056 4.281 4.320 0.030 0.000 0.217 421 A C 2.473 179.905 177.584 -0.253 0.000 1.181 421 A CA 2.143 53.917 52.037 -0.438 0.000 0.623 421 A CB -1.540 16.730 19.000 -1.218 0.000 0.818 421 A HN 0.216 nan 8.150 nan 0.000 0.443 422 A N -1.056 121.608 122.820 -0.259 0.000 1.933 422 A HA -0.007 4.331 4.320 0.030 0.000 0.218 422 A C 2.005 179.636 177.584 0.079 0.000 1.175 422 A CA 1.588 53.575 52.037 -0.084 0.000 0.628 422 A CB -0.696 18.257 19.000 -0.078 0.000 0.814 422 A HN 0.725 nan 8.150 nan 0.000 0.444 423 F N 1.314 121.239 119.950 -0.043 0.000 2.069 423 F HA -0.046 4.498 4.527 0.029 0.000 0.298 423 F C 2.277 178.117 175.800 0.068 0.000 1.113 423 F CA 1.668 59.675 58.000 0.012 0.000 1.214 423 F CB -0.949 38.045 39.000 -0.010 0.000 0.978 423 F HN 0.171 nan 8.300 nan 0.000 0.474 424 G N -1.324 107.320 108.800 -0.260 0.000 2.418 424 G HA2 -0.354 3.624 3.960 0.030 0.000 0.217 424 G HA3 -0.354 3.624 3.960 0.030 0.000 0.217 424 G C 1.651 176.557 174.900 0.011 0.000 1.158 424 G CA 0.971 45.911 45.100 -0.268 0.000 0.771 424 G HN 0.527 nan 8.290 nan 0.000 0.545 425 Y N 1.847 122.092 120.300 -0.091 0.000 2.145 425 Y HA 0.015 4.582 4.550 0.029 0.000 0.286 425 Y C 2.943 178.789 175.900 -0.090 0.000 1.145 425 Y CA 1.552 59.607 58.100 -0.076 0.000 1.148 425 Y CB -0.268 38.152 38.460 -0.066 0.000 0.981 425 Y HN 0.241 nan 8.280 nan 0.000 0.507 426 A N -0.999 121.894 122.820 0.121 0.000 2.015 426 A HA -0.115 4.223 4.320 0.030 0.000 0.219 426 A C 2.269 179.800 177.584 -0.088 0.000 1.163 426 A CA 1.687 53.752 52.037 0.047 0.000 0.646 426 A CB -1.169 17.888 19.000 0.094 0.000 0.806 426 A HN 0.349 nan 8.150 nan 0.000 0.448 427 V N -0.354 119.449 119.914 -0.185 0.000 2.358 427 V HA -0.143 3.994 4.120 0.030 0.000 0.246 427 V C 2.746 178.686 176.094 -0.258 0.000 1.047 427 V CA 1.933 64.062 62.300 -0.284 0.000 1.035 427 V CB -1.170 30.395 31.823 -0.429 0.000 0.658 427 V HN 0.596 nan 8.190 nan 0.000 0.452 428 G N -0.726 107.939 108.800 -0.225 0.000 2.448 428 G HA2 0.134 4.112 3.960 0.030 0.000 0.218 428 G HA3 0.134 4.112 3.960 0.030 0.000 0.218 428 G C 0.763 175.434 174.900 -0.383 0.000 1.135 428 G CA 0.777 45.598 45.100 -0.465 0.000 0.784 428 G HN 0.674 nan 8.290 nan 0.000 0.543 429 A N 0.512 123.113 122.820 -0.365 0.000 3.258 429 A HA 0.629 4.967 4.320 0.030 0.000 0.318 429 A C -1.372 176.148 177.584 -0.107 0.000 0.990 429 A CA -0.805 51.071 52.037 -0.268 0.000 0.885 429 A CB 1.094 19.831 19.000 -0.437 0.000 1.090 429 A HN 0.102 nan 8.150 nan 0.000 0.479 430 P HA -0.137 nan 4.420 nan 0.000 0.225 430 P C 1.081 178.383 177.300 0.004 0.000 1.156 430 P CA 0.975 64.066 63.100 -0.014 0.000 0.787 430 P CB 0.293 31.989 31.700 -0.007 0.000 0.802 431 E N 0.894 121.090 120.200 -0.007 0.000 2.338 431 E HA -0.106 4.262 4.350 0.030 0.000 0.197 431 E C 0.615 177.226 176.600 0.018 0.000 1.007 431 E CA 0.470 56.872 56.400 0.003 0.000 0.849 431 E CB -0.379 29.316 29.700 -0.009 0.000 0.774 431 E HN 0.290 nan 8.360 nan 0.000 0.506 432 R N 1.001 121.520 120.500 0.031 0.000 2.560 432 R HA 0.301 4.659 4.340 0.030 0.000 0.270 432 R C 0.453 176.793 176.300 0.066 0.000 1.074 432 R CA -0.642 55.494 56.100 0.060 0.000 1.140 432 R CB 0.920 31.286 30.300 0.110 0.000 1.073 432 R HN 0.000 nan 8.270 nan 0.000 0.527 433 R N 2.241 122.778 120.500 0.062 0.000 2.242 433 R HA 0.058 4.416 4.340 0.030 0.000 0.334 433 R C -0.952 175.391 176.300 0.071 0.000 1.071 433 R CA -0.192 55.945 56.100 0.061 0.000 0.922 433 R CB 0.269 30.601 30.300 0.053 0.000 1.023 433 R HN 0.482 nan 8.270 nan 0.000 0.458 434 N N 6.181 124.927 118.700 0.077 0.000 2.485 434 N HA 0.263 5.020 4.740 0.030 0.000 0.243 434 N C -0.729 174.814 175.510 0.056 0.000 0.987 434 N CA -0.230 52.864 53.050 0.073 0.000 0.940 434 N CB 1.354 39.909 38.487 0.113 0.000 1.122 434 N HN 0.538 nan 8.380 nan 0.000 0.509 435 I N 2.304 122.902 120.570 0.047 0.000 2.378 435 I HA 0.274 4.461 4.170 0.030 0.000 0.291 435 I C -0.420 175.738 176.117 0.069 0.000 0.992 435 I CA -1.000 60.360 61.300 0.100 0.000 1.154 435 I CB 1.749 39.845 38.000 0.159 0.000 1.315 435 I HN 0.157 nan 8.210 nan 0.000 0.448 436 L N 7.861 129.142 121.223 0.096 0.000 2.305 436 L HA 0.538 4.895 4.340 0.030 0.000 0.284 436 L C -0.829 176.133 176.870 0.155 0.000 1.013 436 L CA -0.158 54.727 54.840 0.074 0.000 0.819 436 L CB 1.231 43.319 42.059 0.048 0.000 1.227 436 L HN 0.541 nan 8.230 nan 0.000 0.417 437 M N 6.230 125.910 119.600 0.134 0.000 2.061 437 M HA 0.462 4.960 4.480 0.030 0.000 0.346 437 M C -1.156 175.212 176.300 0.113 0.000 1.112 437 M CA -0.484 54.902 55.300 0.144 0.000 1.021 437 M CB 1.538 34.197 32.600 0.099 0.000 1.530 437 M HN 0.513 nan 8.290 nan 0.000 0.437 438 V N 3.590 123.555 119.914 0.084 0.000 2.686 438 V HA 0.813 4.950 4.120 0.030 0.000 0.306 438 V C -0.012 176.080 176.094 -0.004 0.000 1.065 438 V CA -0.339 62.005 62.300 0.074 0.000 0.894 438 V CB 2.129 34.033 31.823 0.135 0.000 1.004 438 V HN 0.899 nan 8.190 nan 0.000 0.424 439 G N 3.672 112.472 108.800 0.002 0.000 2.606 439 G HA2 0.276 4.253 3.960 0.030 0.000 0.252 439 G HA3 0.276 4.253 3.960 0.030 0.000 0.252 439 G C 0.662 175.503 174.900 -0.098 0.000 1.206 439 G CA 0.427 45.496 45.100 -0.051 0.000 0.861 439 G HN 0.947 nan 8.290 nan 0.000 0.561 440 D N 0.463 120.741 120.400 -0.204 0.000 2.117 440 D HA -0.113 4.544 4.640 0.030 0.000 0.197 440 D C 2.241 178.499 176.300 -0.069 0.000 0.987 440 D CA 1.439 55.241 54.000 -0.330 0.000 0.829 440 D CB -1.024 39.552 40.800 -0.372 0.000 0.961 440 D HN 0.478 nan 8.370 nan 0.000 0.460 441 G N 0.412 109.247 108.800 0.057 0.000 2.446 441 G HA2 -0.271 3.707 3.960 0.030 0.000 0.217 441 G HA3 -0.271 3.707 3.960 0.030 0.000 0.217 441 G C 1.882 176.898 174.900 0.195 0.000 1.168 441 G CA 1.430 46.685 45.100 0.258 0.000 0.771 441 G HN 0.372 nan 8.290 nan 0.000 0.551 442 S N 0.439 116.209 115.700 0.116 0.000 2.356 442 S HA -0.115 4.373 4.470 0.030 0.000 0.223 442 S C 1.921 176.609 174.600 0.146 0.000 1.032 442 S CA 1.145 59.405 58.200 0.100 0.000 1.005 442 S CB -0.442 62.808 63.200 0.083 0.000 0.867 442 S HN 0.357 nan 8.310 nan 0.000 0.449 443 F N 2.550 122.494 119.950 -0.011 0.000 2.120 443 F HA -0.209 4.336 4.527 0.030 0.000 0.300 443 F C 2.394 178.234 175.800 0.065 0.000 1.095 443 F CA 1.621 59.631 58.000 0.016 0.000 1.249 443 F CB -0.484 38.482 39.000 -0.057 0.000 0.995 443 F HN 0.220 nan 8.300 nan 0.000 0.480 444 Q N -0.416 119.401 119.800 0.028 0.000 2.364 444 Q HA -0.174 4.184 4.340 0.030 0.000 0.209 444 Q C 2.031 178.108 176.000 0.129 0.000 0.977 444 Q CA 1.139 56.909 55.803 -0.054 0.000 0.885 444 Q CB -0.228 28.365 28.738 -0.242 0.000 0.941 444 Q HN 0.423 nan 8.270 nan 0.000 0.464 445 L N -0.442 120.849 121.223 0.114 0.000 2.240 445 L HA -0.061 4.297 4.340 0.030 0.000 0.211 445 L C 1.865 178.824 176.870 0.148 0.000 1.106 445 L CA 1.545 56.481 54.840 0.161 0.000 0.793 445 L CB 0.196 42.371 42.059 0.194 0.000 0.927 445 L HN 0.238 nan 8.230 nan 0.000 0.446 446 T N -5.896 108.697 114.554 0.064 0.000 3.332 446 T HA 0.344 4.712 4.350 0.030 0.000 0.304 446 T C 1.449 176.079 174.700 -0.117 0.000 0.971 446 T CA 0.234 62.349 62.100 0.024 0.000 0.954 446 T CB 0.133 69.036 68.868 0.058 0.000 1.175 446 T HN 0.028 nan 8.240 nan 0.000 0.519 447 A N 2.687 125.356 122.820 -0.252 0.000 2.042 447 A HA -0.214 4.124 4.320 0.030 0.000 0.222 447 A C 2.481 179.999 177.584 -0.111 0.000 1.167 447 A CA 1.854 53.584 52.037 -0.512 0.000 0.649 447 A CB -0.607 18.134 19.000 -0.432 0.000 0.809 447 A HN 0.717 nan 8.150 nan 0.000 0.457 448 Q N -0.451 119.331 119.800 -0.031 0.000 2.297 448 Q HA -0.216 4.142 4.340 0.030 0.000 0.208 448 Q C 1.264 177.026 176.000 -0.397 0.000 0.981 448 Q CA 1.783 57.482 55.803 -0.174 0.000 0.876 448 Q CB -0.484 28.207 28.738 -0.080 0.000 0.921 448 Q HN 0.598 nan 8.270 nan 0.000 0.446 449 E N 0.867 120.902 120.200 -0.274 0.000 2.338 449 E HA -0.031 4.336 4.350 0.030 0.000 0.197 449 E C 1.914 178.279 176.600 -0.390 0.000 1.007 449 E CA 0.415 56.606 56.400 -0.348 0.000 0.849 449 E CB -0.066 29.497 29.700 -0.228 0.000 0.774 449 E HN 0.228 nan 8.360 nan 0.000 0.506 450 V N 0.369 120.125 119.914 -0.262 0.000 2.469 450 V HA -0.290 3.848 4.120 0.030 0.000 0.251 450 V C 2.217 178.134 176.094 -0.295 0.000 1.064 450 V CA 1.648 63.881 62.300 -0.111 0.000 1.066 450 V CB -0.814 31.159 31.823 0.249 0.000 0.667 450 V HN 0.369 nan 8.190 nan 0.000 0.461 451 A N -0.561 121.800 122.820 -0.765 0.000 1.972 451 A HA -0.228 4.110 4.320 0.030 0.000 0.219 451 A C 2.197 179.566 177.584 -0.358 0.000 1.169 451 A CA 1.476 53.122 52.037 -0.652 0.000 0.635 451 A CB -0.332 18.111 19.000 -0.928 0.000 0.810 451 A HN 0.550 nan 8.150 nan 0.000 0.446 452 Q N -0.659 118.856 119.800 -0.476 0.000 2.123 452 Q HA -0.056 4.302 4.340 0.030 0.000 0.199 452 Q C 2.108 177.961 176.000 -0.245 0.000 0.966 452 Q CA 1.365 56.865 55.803 -0.506 0.000 0.845 452 Q CB -0.506 27.554 28.738 -1.130 0.000 0.907 452 Q HN 0.787 nan 8.270 nan 0.000 0.439 453 M N 0.001 119.497 119.600 -0.174 0.000 2.108 453 M HA -0.160 4.337 4.480 0.030 0.000 0.261 453 M C 2.273 178.629 176.300 0.094 0.000 1.066 453 M CA 1.213 56.593 55.300 0.133 0.000 1.107 453 M CB -0.407 32.275 32.600 0.138 0.000 1.356 453 M HN -0.026 nan 8.290 nan 0.000 0.406 454 V N 0.130 120.066 119.914 0.037 0.000 2.255 454 V HA -0.304 3.834 4.120 0.030 0.000 0.247 454 V C 2.385 178.514 176.094 0.058 0.000 1.051 454 V CA 2.102 64.439 62.300 0.061 0.000 1.018 454 V CB -0.919 30.949 31.823 0.075 0.000 0.641 454 V HN 0.479 nan 8.190 nan 0.000 0.445 455 R N -0.070 120.449 120.500 0.032 0.000 2.103 455 R HA -0.134 4.224 4.340 0.030 0.000 0.242 455 R C 1.915 178.263 176.300 0.081 0.000 1.142 455 R CA 1.667 57.796 56.100 0.048 0.000 0.960 455 R CB -0.186 30.129 30.300 0.026 0.000 0.858 455 R HN 0.474 nan 8.270 nan 0.000 0.439 456 L N 0.703 121.998 121.223 0.120 0.000 2.611 456 L HA 0.157 4.515 4.340 0.030 0.000 0.229 456 L C 0.056 176.990 176.870 0.106 0.000 1.137 456 L CA 0.120 55.038 54.840 0.130 0.000 0.901 456 L CB 0.064 42.238 42.059 0.193 0.000 1.098 456 L HN 0.182 nan 8.230 nan 0.000 0.456 457 K N 0.970 121.427 120.400 0.095 0.000 3.096 457 K HA -0.159 4.178 4.320 0.030 0.000 0.266 457 K C -0.491 176.157 176.600 0.081 0.000 1.043 457 K CA 0.411 56.746 56.287 0.079 0.000 0.758 457 K CB -1.786 30.752 32.500 0.063 0.000 1.260 457 K HN 0.318 nan 8.250 nan 0.000 0.481 458 L N 1.514 122.799 121.223 0.104 0.000 2.265 458 L HA 0.252 4.610 4.340 0.030 0.000 0.288 458 L C -1.355 175.568 176.870 0.088 0.000 1.058 458 L CA -1.976 52.924 54.840 0.100 0.000 0.809 458 L CB 0.546 42.691 42.059 0.142 0.000 1.179 458 L HN -0.091 nan 8.230 nan 0.000 0.429 459 P HA 0.066 nan 4.420 nan 0.000 0.220 459 P C -0.134 177.197 177.300 0.052 0.000 1.778 459 P CA -0.107 63.026 63.100 0.055 0.000 0.912 459 P CB -0.002 31.725 31.700 0.045 0.000 1.861 460 V N 2.146 122.098 119.914 0.064 0.000 2.521 460 V HA 0.056 4.194 4.120 0.030 0.000 0.286 460 V C 1.142 177.246 176.094 0.016 0.000 1.034 460 V CA -0.003 62.332 62.300 0.057 0.000 1.045 460 V CB 0.445 32.319 31.823 0.085 0.000 0.974 460 V HN 0.193 nan 8.190 nan 0.000 0.480 461 I N 6.333 126.898 120.570 -0.009 0.000 2.297 461 I HA 0.367 4.555 4.170 0.030 0.000 0.291 461 I C -0.137 175.880 176.117 -0.168 0.000 1.033 461 I CA -0.014 61.215 61.300 -0.117 0.000 1.253 461 I CB 0.715 38.653 38.000 -0.104 0.000 1.396 461 I HN 0.445 nan 8.210 nan 0.000 0.476 462 I N 6.546 126.974 120.570 -0.236 0.000 2.312 462 I HA 0.260 4.448 4.170 0.030 0.000 0.290 462 I C -0.670 175.237 176.117 -0.351 0.000 1.008 462 I CA -0.412 60.788 61.300 -0.167 0.000 1.226 462 I CB 0.682 38.650 38.000 -0.053 0.000 1.371 462 I HN 0.360 nan 8.210 nan 0.000 0.468 463 F N 6.743 126.670 119.950 -0.039 0.000 2.368 463 F HA 0.243 4.787 4.527 0.029 0.000 0.362 463 F C 0.158 175.882 175.800 -0.127 0.000 1.137 463 F CA -0.477 57.484 58.000 -0.065 0.000 1.161 463 F CB 0.713 39.691 39.000 -0.036 0.000 1.265 463 F HN 0.312 nan 8.300 nan 0.000 0.530 464 L N 6.127 127.287 121.223 -0.105 0.000 2.278 464 L HA 0.358 4.716 4.340 0.030 0.000 0.287 464 L C -0.561 176.158 176.870 -0.252 0.000 1.072 464 L CA -0.330 54.332 54.840 -0.297 0.000 0.819 464 L CB 0.383 42.111 42.059 -0.553 0.000 1.176 464 L HN 0.346 nan 8.230 nan 0.000 0.435 465 I N 5.512 125.957 120.570 -0.208 0.000 2.269 465 I HA 0.131 4.318 4.170 0.030 0.000 0.293 465 I C 0.500 176.475 176.117 -0.236 0.000 1.106 465 I CA -0.222 60.986 61.300 -0.155 0.000 1.248 465 I CB -0.089 37.872 38.000 -0.064 0.000 1.444 465 I HN 0.520 nan 8.210 nan 0.000 0.497 466 N N 6.082 124.600 118.700 -0.304 0.000 2.719 466 N HA 0.061 4.818 4.740 0.030 0.000 0.243 466 N C 0.532 175.966 175.510 -0.127 0.000 1.104 466 N CA -0.155 52.705 53.050 -0.317 0.000 0.981 466 N CB 0.135 38.293 38.487 -0.549 0.000 1.290 466 N HN 0.429 nan 8.380 nan 0.000 0.513 467 N N 2.415 121.093 118.700 -0.036 0.000 2.251 467 N HA -0.014 4.744 4.740 0.030 0.000 0.217 467 N C -0.487 175.106 175.510 0.138 0.000 1.124 467 N CA -0.545 52.534 53.050 0.048 0.000 0.843 467 N CB -0.532 37.971 38.487 0.028 0.000 1.024 467 N HN 0.293 nan 8.380 nan 0.000 0.501 468 Y N 0.523 120.801 120.300 -0.037 0.000 3.018 468 Y HA -0.005 4.562 4.550 0.030 0.000 0.181 468 Y C 0.512 176.376 175.900 -0.060 0.000 1.542 468 Y CA 0.852 58.938 58.100 -0.024 0.000 0.975 468 Y CB -1.290 37.177 38.460 0.012 0.000 1.379 468 Y HN 0.720 nan 8.280 nan 0.000 0.423 469 G N 0.804 109.534 108.800 -0.117 0.000 2.315 469 G HA2 0.092 4.070 3.960 0.030 0.000 0.296 469 G HA3 0.092 4.070 3.960 0.030 0.000 0.296 469 G C -1.454 173.405 174.900 -0.067 0.000 1.289 469 G CA -0.592 44.345 45.100 -0.272 0.000 0.996 469 G HN 0.345 nan 8.290 nan 0.000 0.487 470 Y N 1.844 122.107 120.300 -0.061 0.000 2.802 470 Y HA 0.480 5.049 4.550 0.030 0.000 0.330 470 Y C 2.098 177.985 175.900 -0.022 0.000 1.193 470 Y CA -0.168 57.913 58.100 -0.032 0.000 1.427 470 Y CB 0.221 38.678 38.460 -0.006 0.000 1.357 470 Y HN 0.493 nan 8.280 nan 0.000 0.501 471 T N 1.744 116.365 114.554 0.111 0.000 2.746 471 T HA -0.192 4.175 4.350 0.030 0.000 0.267 471 T C 2.166 176.903 174.700 0.060 0.000 1.039 471 T CA 1.399 63.534 62.100 0.059 0.000 1.142 471 T CB -0.134 68.753 68.868 0.032 0.000 0.866 471 T HN 0.700 nan 8.240 nan 0.000 0.444 472 I N 0.726 121.333 120.570 0.061 0.000 2.208 472 I HA -0.206 3.981 4.170 0.030 0.000 0.245 472 I C 2.437 178.610 176.117 0.093 0.000 1.097 472 I CA 1.690 63.034 61.300 0.074 0.000 1.363 472 I CB -0.040 37.994 38.000 0.057 0.000 1.051 472 I HN 0.155 nan 8.210 nan 0.000 0.413 473 E N 0.105 120.365 120.200 0.101 0.000 2.106 473 E HA -0.163 4.205 4.350 0.030 0.000 0.192 473 E C 2.084 178.765 176.600 0.135 0.000 0.984 473 E CA 1.273 57.751 56.400 0.131 0.000 0.806 473 E CB -0.124 29.681 29.700 0.174 0.000 0.750 473 E HN 0.413 nan 8.360 nan 0.000 0.458 474 V N 0.483 120.458 119.914 0.102 0.000 2.332 474 V HA -0.267 3.871 4.120 0.030 0.000 0.248 474 V C 1.926 178.036 176.094 0.026 0.000 1.055 474 V CA 1.556 63.882 62.300 0.043 0.000 1.038 474 V CB -0.378 31.452 31.823 0.012 0.000 0.651 474 V HN 0.395 nan 8.190 nan 0.000 0.450 475 M N -1.518 118.101 119.600 0.032 0.000 2.618 475 M HA 0.189 4.686 4.480 0.030 0.000 0.240 475 M C 1.652 177.965 176.300 0.022 0.000 1.123 475 M CA 1.085 56.393 55.300 0.013 0.000 1.060 475 M CB -0.575 32.023 32.600 -0.002 0.000 1.535 475 M HN 0.332 nan 8.290 nan 0.000 0.507 476 I N -1.651 118.951 120.570 0.053 0.000 2.681 476 I HA -0.028 4.160 4.170 0.030 0.000 0.247 476 I C 0.433 176.629 176.117 0.132 0.000 1.091 476 I CA 0.456 61.787 61.300 0.052 0.000 1.442 476 I CB 0.320 38.349 38.000 0.049 0.000 1.219 476 I HN 0.226 nan 8.210 nan 0.000 0.451 477 H N 0.217 119.318 119.070 0.051 0.000 3.179 477 H HA 0.284 4.858 4.556 0.030 0.000 0.331 477 H C -1.564 173.844 175.328 0.134 0.000 1.013 477 H CA -0.789 55.305 56.048 0.076 0.000 1.430 477 H CB 0.965 30.775 29.762 0.081 0.000 1.895 477 H HN -0.059 nan 8.280 nan 0.000 0.468 478 D N 2.773 123.019 120.400 -0.256 0.000 2.253 478 D HA 0.646 5.304 4.640 0.030 0.000 0.249 478 D C 0.252 176.358 176.300 -0.324 0.000 1.049 478 D CA 0.810 54.698 54.000 -0.185 0.000 0.929 478 D CB 1.506 42.205 40.800 -0.168 0.000 1.176 478 D HN 0.847 nan 8.370 nan 0.000 0.437 479 G N 1.259 109.759 108.800 -0.500 0.000 2.495 479 G HA2 0.267 4.245 3.960 0.030 0.000 0.294 479 G HA3 0.267 4.245 3.960 0.030 0.000 0.294 479 G C -2.366 172.011 174.900 -0.872 0.000 1.397 479 G CA -0.775 43.807 45.100 -0.863 0.000 0.790 479 G HN 0.297 nan 8.290 nan 0.000 0.486 480 P HA -0.037 nan 4.420 nan 0.000 0.226 480 P C 1.154 178.273 177.300 -0.302 0.000 1.153 480 P CA 0.979 63.853 63.100 -0.376 0.000 0.777 480 P CB -0.156 31.423 31.700 -0.201 0.000 0.794 481 Y N -0.980 119.318 120.300 -0.003 0.000 2.639 481 Y HA 0.099 4.668 4.550 0.031 0.000 0.297 481 Y C 1.525 177.435 175.900 0.016 0.000 1.151 481 Y CA 0.044 58.157 58.100 0.022 0.000 1.335 481 Y CB -2.036 36.468 38.460 0.073 0.000 0.994 481 Y HN -0.114 nan 8.280 nan 0.000 0.548 482 N N 0.094 118.783 118.700 -0.019 0.000 2.353 482 N HA -0.034 4.724 4.740 0.030 0.000 0.185 482 N C -0.583 174.721 175.510 -0.343 0.000 1.098 482 N CA 0.209 53.246 53.050 -0.021 0.000 0.872 482 N CB -0.173 38.334 38.487 0.033 0.000 0.970 482 N HN 0.325 nan 8.380 nan 0.000 0.467 483 N N 1.295 119.796 118.700 -0.331 0.000 2.514 483 N HA 0.252 5.009 4.740 0.030 0.000 0.277 483 N C 0.271 175.524 175.510 -0.427 0.000 1.126 483 N CA -0.177 52.624 53.050 -0.416 0.000 0.978 483 N CB 1.510 39.808 38.487 -0.316 0.000 1.106 483 N HN 0.212 nan 8.380 nan 0.000 0.461 484 I N -2.444 117.839 120.570 -0.478 0.000 3.108 484 I HA 0.602 4.790 4.170 0.030 0.000 0.312 484 I C -0.078 175.969 176.117 -0.117 0.000 1.095 484 I CA -1.296 59.824 61.300 -0.300 0.000 1.000 484 I CB 1.724 39.528 38.000 -0.328 0.000 1.229 484 I HN 0.052 nan 8.210 nan 0.000 0.454 485 K N 2.909 123.326 120.400 0.029 0.000 2.349 485 K HA 0.204 4.542 4.320 0.030 0.000 0.288 485 K C -0.473 176.263 176.600 0.227 0.000 1.058 485 K CA 0.117 56.511 56.287 0.178 0.000 0.953 485 K CB 0.357 32.988 32.500 0.220 0.000 0.997 485 K HN 0.691 nan 8.250 nan 0.000 0.477 486 N N 3.331 122.239 118.700 0.346 0.000 2.482 486 N HA 0.228 4.986 4.740 0.030 0.000 0.260 486 N C -1.213 174.437 175.510 0.233 0.000 1.236 486 N CA -0.093 53.110 53.050 0.254 0.000 0.938 486 N CB 0.368 38.941 38.487 0.143 0.000 1.128 486 N HN 0.358 nan 8.380 nan 0.000 0.448 487 W N 0.269 121.368 121.300 -0.334 0.000 2.799 487 W HA 0.247 4.924 4.660 0.029 0.000 0.349 487 W C -0.302 175.879 176.519 -0.564 0.000 1.100 487 W CA -0.902 56.121 57.345 -0.537 0.000 1.174 487 W CB 0.167 29.156 29.460 -0.784 0.000 1.427 487 W HN 0.450 nan 8.180 nan 0.000 0.547 488 D N 0.939 121.286 120.400 -0.088 0.000 2.498 488 D HA 0.025 4.683 4.640 0.030 0.000 0.229 488 D C 0.665 176.940 176.300 -0.041 0.000 1.188 488 D CA 0.117 54.097 54.000 -0.033 0.000 1.028 488 D CB -0.179 40.618 40.800 -0.006 0.000 1.087 488 D HN 0.185 nan 8.370 nan 0.000 0.510 489 Y N 2.198 122.576 120.300 0.129 0.000 2.181 489 Y HA -0.132 4.436 4.550 0.029 0.000 0.288 489 Y C 2.513 178.421 175.900 0.014 0.000 1.146 489 Y CA 1.184 59.332 58.100 0.080 0.000 1.164 489 Y CB -0.552 37.840 38.460 -0.113 0.000 0.982 489 Y HN 0.483 nan 8.280 nan 0.000 0.515 490 A N 0.400 123.312 122.820 0.153 0.000 1.883 490 A HA -0.173 4.165 4.320 0.030 0.000 0.217 490 A C 2.594 180.209 177.584 0.051 0.000 1.186 490 A CA 1.939 54.029 52.037 0.088 0.000 0.624 490 A CB -1.559 17.502 19.000 0.102 0.000 0.822 490 A HN 0.480 nan 8.150 nan 0.000 0.444 491 G N -0.627 108.193 108.800 0.033 0.000 2.470 491 G HA2 -0.108 3.870 3.960 0.030 0.000 0.220 491 G HA3 -0.108 3.870 3.960 0.030 0.000 0.220 491 G C 1.394 176.252 174.900 -0.070 0.000 1.121 491 G CA 1.062 46.153 45.100 -0.015 0.000 0.766 491 G HN 0.475 nan 8.290 nan 0.000 0.553 492 L N 0.416 121.589 121.223 -0.084 0.000 2.191 492 L HA -0.001 4.357 4.340 0.030 0.000 0.212 492 L C 2.634 179.317 176.870 -0.311 0.000 1.103 492 L CA 1.367 56.054 54.840 -0.255 0.000 0.769 492 L CB -0.252 41.719 42.059 -0.146 0.000 0.908 492 L HN 0.100 nan 8.230 nan 0.000 0.438 493 M N -1.082 118.477 119.600 -0.069 0.000 2.117 493 M HA -0.157 4.341 4.480 0.030 0.000 0.262 493 M C 2.101 178.418 176.300 0.028 0.000 1.065 493 M CA 1.394 56.718 55.300 0.039 0.000 1.114 493 M CB -1.279 31.369 32.600 0.081 0.000 1.361 493 M HN 0.230 nan 8.290 nan 0.000 0.408 494 E N 0.223 120.417 120.200 -0.010 0.000 2.150 494 E HA -0.071 4.297 4.350 0.030 0.000 0.193 494 E C 2.385 178.976 176.600 -0.015 0.000 0.985 494 E CA 0.801 57.202 56.400 0.001 0.000 0.814 494 E CB -0.475 29.220 29.700 -0.008 0.000 0.752 494 E HN 0.310 nan 8.360 nan 0.000 0.466 495 V N 0.987 120.843 119.914 -0.097 0.000 2.332 495 V HA -0.241 3.897 4.120 0.030 0.000 0.248 495 V C 2.065 178.177 176.094 0.031 0.000 1.055 495 V CA 1.576 63.810 62.300 -0.109 0.000 1.038 495 V CB -0.562 31.101 31.823 -0.266 0.000 0.651 495 V HN 0.130 nan 8.190 nan 0.000 0.450 496 F N 0.616 120.586 119.950 0.033 0.000 2.325 496 F HA -0.026 4.519 4.527 0.030 0.000 0.299 496 F C 2.260 178.080 175.800 0.033 0.000 1.090 496 F CA 0.510 58.530 58.000 0.033 0.000 1.392 496 F CB -1.188 37.839 39.000 0.046 0.000 1.053 496 F HN 0.231 nan 8.300 nan 0.000 0.521 497 N N 0.363 119.181 118.700 0.197 0.000 2.058 497 N HA -0.081 4.677 4.740 0.030 0.000 0.191 497 N C 1.863 177.433 175.510 0.100 0.000 1.037 497 N CA 1.539 54.664 53.050 0.125 0.000 0.848 497 N CB -0.834 37.704 38.487 0.084 0.000 1.021 497 N HN 0.269 nan 8.380 nan 0.000 0.422 498 G N 1.228 110.076 108.800 0.081 0.000 2.273 498 G HA2 -0.281 3.697 3.960 0.030 0.000 0.280 498 G HA3 -0.281 3.697 3.960 0.030 0.000 0.280 498 G C -0.364 174.558 174.900 0.037 0.000 1.047 498 G CA -0.071 45.063 45.100 0.058 0.000 0.869 498 G HN 0.286 nan 8.290 nan 0.000 0.502 499 N N 0.390 119.108 118.700 0.031 0.000 2.454 499 N HA 0.390 5.148 4.740 0.030 0.000 0.260 499 N C 1.437 176.948 175.510 0.000 0.000 1.218 499 N CA 1.621 54.683 53.050 0.020 0.000 0.904 499 N CB 0.971 39.471 38.487 0.021 0.000 1.065 499 N HN 1.371 nan 8.380 nan 0.000 0.462 500 G N 0.188 108.983 108.800 -0.008 0.000 2.176 500 G HA2 -0.191 3.786 3.960 0.030 0.000 0.232 500 G HA3 -0.191 3.786 3.960 0.030 0.000 0.232 500 G C 0.546 175.406 174.900 -0.066 0.000 0.986 500 G CA 0.196 45.278 45.100 -0.030 0.000 0.643 500 G HN 0.867 nan 8.290 nan 0.000 0.522 501 G N -1.067 107.696 108.800 -0.061 0.000 2.695 501 G HA2 0.515 4.492 3.960 0.030 0.000 0.213 501 G HA3 0.515 4.492 3.960 0.030 0.000 0.213 501 G C 0.690 175.522 174.900 -0.114 0.000 1.406 501 G CA 0.173 45.191 45.100 -0.137 0.000 1.049 501 G HN 0.116 nan 8.290 nan 0.000 0.573 502 Y N 0.754 121.063 120.300 0.015 0.000 2.352 502 Y HA 0.071 4.639 4.550 0.030 0.000 0.292 502 Y C 1.444 177.353 175.900 0.016 0.000 1.136 502 Y CA 1.301 59.408 58.100 0.013 0.000 1.227 502 Y CB -0.019 38.448 38.460 0.011 0.000 0.991 502 Y HN 0.607 nan 8.280 nan 0.000 0.545 503 D N -2.182 118.315 120.400 0.162 0.000 3.374 503 D HA 0.544 5.201 4.640 0.030 0.000 0.259 503 D C -0.555 175.790 176.300 0.075 0.000 1.376 503 D CA -0.277 53.786 54.000 0.105 0.000 1.030 503 D CB 0.656 41.515 40.800 0.098 0.000 1.281 503 D HN -0.077 nan 8.370 nan 0.000 0.637 504 S N -2.496 113.245 115.700 0.068 0.000 2.611 504 S HA 0.803 5.291 4.470 0.030 0.000 0.268 504 S C -0.518 174.120 174.600 0.064 0.000 1.156 504 S CA -0.487 57.748 58.200 0.058 0.000 0.817 504 S CB 1.451 64.679 63.200 0.047 0.000 1.122 504 S HN 1.212 nan 8.310 nan 0.000 0.466 505 G N -1.035 107.802 108.800 0.063 0.000 2.649 505 G HA2 0.758 4.736 3.960 0.030 0.000 0.290 505 G HA3 0.758 4.736 3.960 0.030 0.000 0.290 505 G C -0.446 174.491 174.900 0.061 0.000 1.426 505 G CA -0.306 44.835 45.100 0.069 0.000 0.794 505 G HN 1.592 nan 8.290 nan 0.000 0.483 506 A N -0.669 122.189 122.820 0.063 0.000 2.606 506 A HA 0.769 5.107 4.320 0.030 0.000 0.290 506 A C 1.032 178.651 177.584 0.059 0.000 1.174 506 A CA 0.827 52.896 52.037 0.054 0.000 0.958 506 A CB -0.374 18.654 19.000 0.047 0.000 1.194 506 A HN 1.894 nan 8.150 nan 0.000 0.526 507 A N 0.674 123.539 122.820 0.076 0.000 2.425 507 A HA 0.530 4.868 4.320 0.030 0.000 0.242 507 A C 0.255 177.876 177.584 0.061 0.000 1.077 507 A CA 0.341 52.427 52.037 0.082 0.000 0.781 507 A CB 0.190 19.265 19.000 0.126 0.000 1.020 507 A HN 0.438 nan 8.150 nan 0.000 0.494 508 K N 0.101 120.530 120.400 0.048 0.000 2.371 508 K HA 0.575 4.913 4.320 0.030 0.000 0.251 508 K C -0.304 176.313 176.600 0.028 0.000 0.934 508 K CA -0.353 55.954 56.287 0.033 0.000 0.798 508 K CB 2.517 35.029 32.500 0.020 0.000 1.204 508 K HN 0.838 nan 8.250 nan 0.000 0.427 509 G N 2.740 111.556 108.800 0.028 0.000 2.544 509 G HA2 0.660 4.637 3.960 0.030 0.000 0.313 509 G HA3 0.660 4.637 3.960 0.030 0.000 0.313 509 G C -1.032 173.885 174.900 0.028 0.000 1.316 509 G CA -0.522 44.593 45.100 0.026 0.000 0.944 509 G HN 0.360 nan 8.290 nan 0.000 0.489 510 L N 1.105 122.343 121.223 0.025 0.000 2.371 510 L HA 0.598 4.956 4.340 0.030 0.000 0.262 510 L C -0.149 176.769 176.870 0.080 0.000 1.006 510 L CA -1.055 53.810 54.840 0.042 0.000 0.818 510 L CB 2.780 44.853 42.059 0.024 0.000 1.354 510 L HN 0.332 nan 8.230 nan 0.000 0.415 511 K N 1.311 121.783 120.400 0.119 0.000 2.164 511 K HA 0.825 5.162 4.320 0.030 0.000 0.258 511 K C -0.914 175.796 176.600 0.183 0.000 0.951 511 K CA -0.634 55.786 56.287 0.222 0.000 0.844 511 K CB 2.269 34.935 32.500 0.275 0.000 1.099 511 K HN 0.651 nan 8.250 nan 0.000 0.435 512 A N 2.588 125.563 122.820 0.257 0.000 2.357 512 A HA 0.323 4.661 4.320 0.030 0.000 0.295 512 A C -0.223 177.506 177.584 0.240 0.000 1.121 512 A CA -0.684 51.466 52.037 0.189 0.000 0.742 512 A CB 0.648 19.741 19.000 0.155 0.000 1.181 512 A HN 0.833 nan 8.150 nan 0.000 0.454 513 K N 0.773 121.242 120.400 0.115 0.000 2.402 513 K HA 0.166 4.503 4.320 0.030 0.000 0.204 513 K C 0.250 176.878 176.600 0.047 0.000 1.056 513 K CA 0.838 57.164 56.287 0.065 0.000 1.069 513 K CB 1.007 33.448 32.500 -0.097 0.000 0.888 513 K HN 0.842 nan 8.250 nan 0.000 0.546 514 T N -4.621 109.963 114.554 0.050 0.000 2.841 514 T HA 0.358 4.726 4.350 0.030 0.000 0.296 514 T C 1.112 175.841 174.700 0.048 0.000 1.166 514 T CA -0.536 61.587 62.100 0.038 0.000 1.007 514 T CB 1.668 70.548 68.868 0.021 0.000 1.253 514 T HN -0.022 nan 8.240 nan 0.000 0.511 515 G N 0.126 108.948 108.800 0.038 0.000 2.418 515 G HA2 0.091 4.069 3.960 0.030 0.000 0.217 515 G HA3 0.091 4.069 3.960 0.030 0.000 0.217 515 G C 1.493 176.417 174.900 0.040 0.000 1.158 515 G CA 0.817 45.940 45.100 0.039 0.000 0.771 515 G HN 1.144 nan 8.290 nan 0.000 0.545 516 G N 0.533 109.352 108.800 0.032 0.000 2.418 516 G HA2 -0.148 3.830 3.960 0.030 0.000 0.217 516 G HA3 -0.148 3.830 3.960 0.030 0.000 0.217 516 G C 1.618 176.540 174.900 0.037 0.000 1.158 516 G CA 1.098 46.217 45.100 0.030 0.000 0.771 516 G HN 0.521 nan 8.290 nan 0.000 0.545 517 E N -0.479 119.746 120.200 0.041 0.000 2.106 517 E HA -0.064 4.304 4.350 0.030 0.000 0.192 517 E C 2.368 179.008 176.600 0.067 0.000 0.984 517 E CA 0.530 56.959 56.400 0.048 0.000 0.806 517 E CB -0.142 29.587 29.700 0.047 0.000 0.750 517 E HN 0.328 nan 8.360 nan 0.000 0.458 518 L N 0.974 122.245 121.223 0.080 0.000 2.046 518 L HA -0.134 4.224 4.340 0.030 0.000 0.208 518 L C 2.170 179.102 176.870 0.104 0.000 1.077 518 L CA 2.053 56.959 54.840 0.109 0.000 0.747 518 L CB -0.678 41.449 42.059 0.113 0.000 0.896 518 L HN 0.036 nan 8.230 nan 0.000 0.432 519 A N -0.964 121.902 122.820 0.077 0.000 1.902 519 A HA -0.169 4.168 4.320 0.030 0.000 0.217 519 A C 2.157 179.777 177.584 0.060 0.000 1.181 519 A CA 1.615 53.693 52.037 0.067 0.000 0.623 519 A CB -0.575 18.454 19.000 0.048 0.000 0.818 519 A HN 0.506 nan 8.150 nan 0.000 0.443 520 E N 0.017 120.247 120.200 0.051 0.000 2.051 520 E HA -0.138 4.230 4.350 0.030 0.000 0.192 520 E C 2.388 179.014 176.600 0.043 0.000 0.991 520 E CA 1.316 57.741 56.400 0.042 0.000 0.799 520 E CB -0.750 28.970 29.700 0.034 0.000 0.748 520 E HN 0.551 nan 8.360 nan 0.000 0.449 521 A N 1.150 124.001 122.820 0.051 0.000 1.908 521 A HA -0.178 4.160 4.320 0.030 0.000 0.218 521 A C 2.388 179.991 177.584 0.033 0.000 1.181 521 A CA 1.360 53.421 52.037 0.039 0.000 0.627 521 A CB -0.749 18.278 19.000 0.045 0.000 0.818 521 A HN 0.208 nan 8.150 nan 0.000 0.445 522 I N -0.375 120.239 120.570 0.072 0.000 2.208 522 I HA -0.308 3.879 4.170 0.030 0.000 0.245 522 I C 2.464 178.615 176.117 0.057 0.000 1.097 522 I CA 1.670 63.023 61.300 0.088 0.000 1.363 522 I CB -0.252 37.846 38.000 0.163 0.000 1.051 522 I HN 0.322 nan 8.210 nan 0.000 0.413 523 K N 0.215 120.645 120.400 0.050 0.000 2.063 523 K HA -0.156 4.182 4.320 0.030 0.000 0.208 523 K C 2.066 178.682 176.600 0.028 0.000 1.048 523 K CA 1.402 57.712 56.287 0.038 0.000 0.928 523 K CB -0.347 32.173 32.500 0.034 0.000 0.713 523 K HN 0.190 nan 8.250 nan 0.000 0.442 524 V N 1.496 121.424 119.914 0.022 0.000 2.343 524 V HA -0.250 3.888 4.120 0.030 0.000 0.247 524 V C 2.424 178.522 176.094 0.007 0.000 1.051 524 V CA 1.955 64.264 62.300 0.015 0.000 1.036 524 V CB -0.714 31.116 31.823 0.013 0.000 0.654 524 V HN 0.355 nan 8.190 nan 0.000 0.451 525 A N -0.081 122.736 122.820 -0.005 0.000 1.883 525 A HA -0.189 4.149 4.320 0.030 0.000 0.217 525 A C 2.215 179.799 177.584 0.001 0.000 1.186 525 A CA 1.929 53.953 52.037 -0.023 0.000 0.624 525 A CB -0.603 18.353 19.000 -0.074 0.000 0.822 525 A HN 0.500 nan 8.150 nan 0.000 0.444 526 L N -0.988 120.246 121.223 0.018 0.000 2.131 526 L HA -0.181 4.177 4.340 0.030 0.000 0.210 526 L C 2.908 179.793 176.870 0.025 0.000 1.092 526 L CA 1.017 55.874 54.840 0.029 0.000 0.759 526 L CB -0.388 41.694 42.059 0.039 0.000 0.903 526 L HN 0.454 nan 8.230 nan 0.000 0.435 527 A N -0.834 121.999 122.820 0.022 0.000 2.123 527 A HA -0.080 4.257 4.320 0.030 0.000 0.214 527 A C 1.096 178.692 177.584 0.020 0.000 1.152 527 A CA 0.292 52.341 52.037 0.021 0.000 0.728 527 A CB -0.445 18.567 19.000 0.020 0.000 0.814 527 A HN 0.363 nan 8.150 nan 0.000 0.464 528 N N 1.196 119.907 118.700 0.019 0.000 2.448 528 N HA 0.084 4.841 4.740 0.030 0.000 0.250 528 N C 0.903 176.428 175.510 0.025 0.000 1.136 528 N CA 0.807 53.869 53.050 0.021 0.000 0.953 528 N CB 0.596 39.093 38.487 0.018 0.000 1.251 528 N HN 0.268 nan 8.380 nan 0.000 0.502 529 T N -1.264 113.307 114.554 0.027 0.000 3.107 529 T HA 0.129 4.497 4.350 0.030 0.000 0.249 529 T C 0.388 175.110 174.700 0.035 0.000 1.096 529 T CA 0.268 62.386 62.100 0.030 0.000 1.012 529 T CB 0.210 69.095 68.868 0.027 0.000 0.977 529 T HN 0.226 nan 8.240 nan 0.000 0.527 530 D N 0.929 121.351 120.400 0.037 0.000 2.398 530 D HA 0.354 5.012 4.640 0.030 0.000 0.210 530 D C 0.923 177.254 176.300 0.051 0.000 1.094 530 D CA 0.265 54.290 54.000 0.042 0.000 0.839 530 D CB 1.063 41.886 40.800 0.038 0.000 0.963 530 D HN 0.624 nan 8.370 nan 0.000 0.506 531 G N 0.903 109.734 108.800 0.053 0.000 2.506 531 G HA2 0.372 4.350 3.960 0.030 0.000 0.292 531 G HA3 0.372 4.350 3.960 0.030 0.000 0.292 531 G C -3.115 171.822 174.900 0.061 0.000 1.425 531 G CA -0.941 44.197 45.100 0.065 0.000 0.788 531 G HN -0.301 nan 8.290 nan 0.000 0.490 532 P HA 0.357 nan 4.420 nan 0.000 0.274 532 P C -0.543 176.782 177.300 0.042 0.000 1.231 532 P CA 0.140 63.279 63.100 0.065 0.000 0.790 532 P CB 1.209 32.968 31.700 0.098 0.000 0.951 533 T N 2.612 117.166 114.554 -0.000 0.000 2.815 533 T HA 0.408 4.775 4.350 0.030 0.000 0.289 533 T C -0.260 174.386 174.700 -0.089 0.000 1.000 533 T CA -0.421 61.658 62.100 -0.035 0.000 0.958 533 T CB 0.507 69.339 68.868 -0.059 0.000 0.944 533 T HN 0.297 nan 8.240 nan 0.000 0.442 534 L N 5.166 126.355 121.223 -0.056 0.000 2.272 534 L HA 0.627 4.985 4.340 0.030 0.000 0.289 534 L C -0.943 175.853 176.870 -0.124 0.000 1.032 534 L CA -0.773 54.007 54.840 -0.101 0.000 0.810 534 L CB 0.367 42.401 42.059 -0.041 0.000 1.205 534 L HN 0.642 nan 8.230 nan 0.000 0.422 535 I N 5.222 125.667 120.570 -0.209 0.000 2.306 535 I HA 0.226 4.414 4.170 0.030 0.000 0.288 535 I C 0.078 176.145 176.117 -0.083 0.000 1.036 535 I CA -0.283 60.938 61.300 -0.132 0.000 1.221 535 I CB 1.325 39.213 38.000 -0.187 0.000 1.385 535 I HN 0.624 nan 8.210 nan 0.000 0.472 536 E N 6.395 126.570 120.200 -0.042 0.000 2.070 536 E HA 0.206 4.573 4.350 0.030 0.000 0.282 536 E C -1.149 175.404 176.600 -0.078 0.000 1.104 536 E CA -0.531 55.799 56.400 -0.117 0.000 0.876 536 E CB 0.643 30.303 29.700 -0.068 0.000 1.055 536 E HN 0.612 nan 8.360 nan 0.000 0.401 537 C N 6.025 125.249 119.300 -0.126 0.000 2.285 537 C HA 0.368 4.846 4.460 0.030 0.000 0.335 537 C C -0.426 174.503 174.990 -0.102 0.000 1.267 537 C CA -0.776 58.242 59.018 -0.000 0.000 1.762 537 C CB -0.954 26.818 27.740 0.053 0.000 2.365 537 C HN 0.592 nan 8.230 nan 0.000 0.527 538 F N 5.068 125.032 119.950 0.023 0.000 2.391 538 F HA 0.670 5.215 4.527 0.030 0.000 0.359 538 F C 0.617 176.428 175.800 0.018 0.000 1.122 538 F CA -0.505 57.507 58.000 0.020 0.000 1.120 538 F CB 0.450 39.460 39.000 0.017 0.000 1.142 538 F HN 0.480 nan 8.300 nan 0.000 0.483 539 I N -0.539 120.117 120.570 0.143 0.000 3.095 539 I HA 0.900 5.087 4.170 0.030 0.000 0.310 539 I C 0.104 176.275 176.117 0.090 0.000 1.196 539 I CA -1.398 59.962 61.300 0.100 0.000 0.985 539 I CB 1.742 39.776 38.000 0.057 0.000 1.250 539 I HN 0.540 nan 8.210 nan 0.000 0.446 540 G N 1.185 110.028 108.800 0.071 0.000 2.569 540 G HA2 0.231 4.209 3.960 0.030 0.000 0.249 540 G HA3 0.231 4.209 3.960 0.030 0.000 0.249 540 G C 0.500 175.433 174.900 0.055 0.000 1.216 540 G CA -0.409 44.731 45.100 0.067 0.000 0.845 540 G HN 0.989 nan 8.290 nan 0.000 0.568 541 R N 0.039 120.574 120.500 0.060 0.000 2.091 541 R HA -0.116 4.242 4.340 0.030 0.000 0.238 541 R C 1.644 177.955 176.300 0.018 0.000 1.136 541 R CA 2.031 58.154 56.100 0.039 0.000 0.959 541 R CB -0.095 30.222 30.300 0.030 0.000 0.856 541 R HN 0.551 nan 8.270 nan 0.000 0.437 542 E N 0.291 120.499 120.200 0.014 0.000 2.489 542 E HA -0.022 4.345 4.350 0.030 0.000 0.193 542 E C -0.443 176.156 176.600 -0.001 0.000 1.057 542 E CA 0.298 56.699 56.400 0.001 0.000 0.866 542 E CB 0.225 29.924 29.700 -0.003 0.000 0.916 542 E HN 0.249 nan 8.360 nan 0.000 0.500 543 D N 1.083 121.488 120.400 0.009 0.000 2.551 543 D HA 0.038 4.696 4.640 0.030 0.000 0.223 543 D C -0.774 175.527 176.300 0.002 0.000 1.144 543 D CA -0.309 53.696 54.000 0.007 0.000 1.025 543 D CB -0.507 40.304 40.800 0.018 0.000 1.085 543 D HN 0.181 nan 8.370 nan 0.000 0.506 544 C N 0.751 120.044 119.300 -0.012 0.000 3.044 544 C HA 0.853 5.331 4.460 0.030 0.000 0.315 544 C C 0.733 175.700 174.990 -0.039 0.000 1.320 544 C CA -0.731 58.275 59.018 -0.020 0.000 1.582 544 C CB 0.739 28.460 27.740 -0.032 0.000 2.039 544 C HN 0.481 nan 8.230 nan 0.000 0.466 545 T N -1.001 113.525 114.554 -0.047 0.000 2.855 545 T HA 0.168 4.535 4.350 0.030 0.000 0.322 545 T C 0.695 175.323 174.700 -0.119 0.000 1.088 545 T CA 0.409 62.471 62.100 -0.063 0.000 1.104 545 T CB 0.309 69.155 68.868 -0.037 0.000 0.996 545 T HN 0.832 nan 8.240 nan 0.000 0.549 546 E N 0.912 121.057 120.200 -0.093 0.000 2.106 546 E HA -0.133 4.235 4.350 0.030 0.000 0.192 546 E C 2.129 178.631 176.600 -0.165 0.000 0.984 546 E CA 1.201 57.540 56.400 -0.102 0.000 0.806 546 E CB -0.049 29.613 29.700 -0.063 0.000 0.750 546 E HN 0.787 nan 8.360 nan 0.000 0.458 547 E N 0.831 120.911 120.200 -0.200 0.000 2.085 547 E HA -0.214 4.154 4.350 0.030 0.000 0.194 547 E C 1.948 178.152 176.600 -0.659 0.000 0.994 547 E CA 0.769 56.981 56.400 -0.313 0.000 0.801 547 E CB -0.159 29.454 29.700 -0.144 0.000 0.743 547 E HN 0.113 nan 8.360 nan 0.000 0.453 548 L N 0.247 120.903 121.223 -0.945 0.000 2.046 548 L HA -0.151 4.207 4.340 0.030 0.000 0.208 548 L C 2.033 178.698 176.870 -0.341 0.000 1.077 548 L CA 1.433 55.687 54.840 -0.978 0.000 0.747 548 L CB -0.458 41.179 42.059 -0.704 0.000 0.896 548 L HN 0.019 nan 8.230 nan 0.000 0.432 549 V N 0.027 119.798 119.914 -0.237 0.000 2.287 549 V HA -0.342 3.796 4.120 0.030 0.000 0.248 549 V C 2.621 178.655 176.094 -0.099 0.000 1.053 549 V CA 2.402 64.627 62.300 -0.125 0.000 1.027 549 V CB -0.812 30.952 31.823 -0.098 0.000 0.646 549 V HN 0.491 nan 8.190 nan 0.000 0.447 550 K N -1.381 118.952 120.400 -0.112 0.000 2.031 550 K HA -0.204 4.134 4.320 0.030 0.000 0.205 550 K C 1.979 178.548 176.600 -0.052 0.000 1.049 550 K CA 1.813 58.054 56.287 -0.076 0.000 0.939 550 K CB -0.330 32.127 32.500 -0.072 0.000 0.717 550 K HN 0.601 nan 8.250 nan 0.000 0.438 551 W N 1.579 122.701 121.300 -0.297 0.000 2.358 551 W HA -0.108 4.569 4.660 0.028 0.000 0.303 551 W C 1.939 178.338 176.519 -0.199 0.000 1.208 551 W CA 1.890 59.066 57.345 -0.283 0.000 1.274 551 W CB -0.525 28.710 29.460 -0.374 0.000 1.138 551 W HN 0.090 nan 8.180 nan 0.000 0.515 552 G N 0.618 109.417 108.800 -0.001 0.000 2.422 552 G HA2 -0.312 3.665 3.960 0.030 0.000 0.218 552 G HA3 -0.312 3.665 3.960 0.030 0.000 0.218 552 G C 1.612 176.389 174.900 -0.205 0.000 1.146 552 G CA 1.100 46.114 45.100 -0.143 0.000 0.769 552 G HN 0.253 nan 8.290 nan 0.000 0.547 553 K N 0.241 120.557 120.400 -0.140 0.000 2.097 553 K HA -0.082 4.256 4.320 0.030 0.000 0.206 553 K C 2.668 179.182 176.600 -0.142 0.000 1.049 553 K CA 0.628 56.849 56.287 -0.109 0.000 0.933 553 K CB -0.074 32.383 32.500 -0.072 0.000 0.717 553 K HN 0.086 nan 8.250 nan 0.000 0.442 554 R N 0.339 120.715 120.500 -0.206 0.000 2.090 554 R HA -0.043 4.315 4.340 0.030 0.000 0.228 554 R C 2.362 178.502 176.300 -0.267 0.000 1.110 554 R CA 0.672 56.649 56.100 -0.205 0.000 0.973 554 R CB -0.912 29.257 30.300 -0.218 0.000 0.869 554 R HN 0.081 nan 8.270 nan 0.000 0.440 555 V N 1.560 121.193 119.914 -0.468 0.000 2.295 555 V HA -0.222 3.916 4.120 0.030 0.000 0.246 555 V C 2.561 178.532 176.094 -0.205 0.000 1.049 555 V CA 1.885 63.918 62.300 -0.445 0.000 1.024 555 V CB -0.853 30.469 31.823 -0.835 0.000 0.648 555 V HN 0.313 nan 8.190 nan 0.000 0.447 556 A N -0.048 122.670 122.820 -0.170 0.000 1.883 556 A HA -0.174 4.164 4.320 0.030 0.000 0.217 556 A C 2.416 179.971 177.584 -0.049 0.000 1.186 556 A CA 2.302 54.296 52.037 -0.073 0.000 0.624 556 A CB -0.838 18.147 19.000 -0.026 0.000 0.822 556 A HN 0.587 nan 8.150 nan 0.000 0.444 557 A N -0.322 122.467 122.820 -0.051 0.000 1.898 557 A HA 0.193 4.531 4.320 0.030 0.000 0.216 557 A C 2.507 180.095 177.584 0.007 0.000 1.181 557 A CA 2.041 54.066 52.037 -0.019 0.000 0.620 557 A CB -0.993 17.997 19.000 -0.018 0.000 0.819 557 A HN 1.059 nan 8.150 nan 0.000 0.442 558 A N 0.427 123.252 122.820 0.009 0.000 1.902 558 A HA -0.197 4.140 4.320 0.030 0.000 0.217 558 A C 1.897 179.529 177.584 0.080 0.000 1.181 558 A CA 1.845 53.937 52.037 0.092 0.000 0.623 558 A CB -0.646 18.411 19.000 0.095 0.000 0.818 558 A HN 0.534 nan 8.150 nan 0.000 0.443 559 N N 0.566 119.281 118.700 0.026 0.000 2.166 559 N HA -0.118 4.640 4.740 0.030 0.000 0.186 559 N C 1.796 177.306 175.510 -0.001 0.000 1.019 559 N CA 1.830 54.889 53.050 0.015 0.000 0.856 559 N CB -0.413 38.065 38.487 -0.016 0.000 0.993 559 N HN 0.621 nan 8.380 nan 0.000 0.426 560 S N 0.434 116.127 115.700 -0.013 0.000 2.575 560 S HA 0.057 4.545 4.470 0.030 0.000 0.215 560 S C 0.547 175.145 174.600 -0.004 0.000 0.966 560 S CA -0.642 57.544 58.200 -0.022 0.000 0.911 560 S CB -0.081 63.095 63.200 -0.040 0.000 0.780 560 S HN 0.313 nan 8.310 nan 0.000 0.514 561 R N 1.739 122.248 120.500 0.015 0.000 2.585 561 R HA 0.197 4.554 4.340 0.030 0.000 0.275 561 R C -0.648 175.656 176.300 0.006 0.000 1.018 561 R CA -0.222 55.887 56.100 0.016 0.000 1.072 561 R CB 0.153 30.473 30.300 0.032 0.000 0.953 561 R HN 0.125 nan 8.270 nan 0.000 0.419 562 K N 3.217 123.618 120.400 0.001 0.000 2.380 562 K HA 0.091 4.429 4.320 0.030 0.000 0.267 562 K C -1.914 174.682 176.600 -0.007 0.000 0.990 562 K CA -1.043 55.242 56.287 -0.004 0.000 0.946 562 K CB 0.007 32.504 32.500 -0.004 0.000 0.937 562 K HN 0.526 nan 8.250 nan 0.000 0.491 563 P HA -0.040 nan 4.420 nan 0.000 0.265 563 P C -0.845 176.447 177.300 -0.014 0.000 1.187 563 P CA -0.130 62.963 63.100 -0.012 0.000 0.766 563 P CB 0.491 32.184 31.700 -0.011 0.000 0.820 564 V N 2.659 122.562 119.914 -0.018 0.000 2.837 564 V HA 0.213 4.351 4.120 0.030 0.000 0.310 564 V C 0.737 176.820 176.094 -0.018 0.000 1.059 564 V CA -0.808 61.480 62.300 -0.020 0.000 1.004 564 V CB 1.228 33.035 31.823 -0.027 0.000 1.045 564 V HN 0.533 nan 8.190 nan 0.000 0.465 565 N N 2.814 121.504 118.700 -0.017 0.000 2.483 565 N HA 0.148 4.906 4.740 0.030 0.000 0.264 565 N C -0.301 175.198 175.510 -0.017 0.000 1.197 565 N CA 0.171 53.212 53.050 -0.015 0.000 0.927 565 N CB 0.486 38.965 38.487 -0.013 0.000 1.065 565 N HN 0.551 nan 8.380 nan 0.000 0.461 566 K N 0.000 120.391 120.400 -0.015 0.000 2.780 566 K HA 0.000 4.338 4.320 0.030 0.000 0.191 566 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 566 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 566 K HN 0.000 nan 8.250 nan 0.000 0.543