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 3cj4_1_B DATA FIRST_RESID 0 DATA SEQUENCE HHMSYTWTGA LITPCAAEES KLPINALSNS LLRHHNMVYA TTSRSAGLRQ DATA SEQUENCE KKVTFDRLQV LDDHYRDVLK EMKAKASTVK AKLLSVEEAC KLTPPHSAKS DATA SEQUENCE KFGYGAKDVR NLSSKAVNHI HSVWKDLLED TVTPIDTTIM AKNEVFCVQX DATA SEQUENCE XXXXRKPARL IVFPDLGVRV CEKMALYDVV STLPQVVMGS SYGFQYSPGQ DATA SEQUENCE RVEFLVNTWK SKKNPMGFSY DTRCFDSTVT ENDIRVEESI YQCCDLAPEA DATA SEQUENCE RQAIKSLTER LYIGGPLTNS KGQNCGYRRC RASGVLTTSC GNTLTCYLKA DATA SEQUENCE SAACRAAKLQ DCTMLVNGDD LVVICESAGT QEDAASLRVF TEAMTRYSAP DATA SEQUENCE PGDPPQPEYD LELITSCSSN VSVAHDASGK RVYYLTRDPT TPLARAAWET DATA SEQUENCE ARHTPVNSWL GNIIMYAPTL WARMILMTHF FSILLAQEQL EKALDCQIYG DATA SEQUENCE ACYSIEPLDL PQIIERLHGL SAFSLHSYSP GEINRVASCL RKLGVPPLRV DATA SEQUENCE WRHRARSVRA RLLSQGGRAA TCGKYLFNWA VKTKLKLTPI PAASRLDLSG DATA SEQUENCE WFVAGYSGGD IYH 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.157 175.328 -0.285 0.000 0.993 0 H CA 0.000 55.980 56.048 -0.113 0.000 1.023 0 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 1 H N 2.712 121.770 119.070 -0.020 0.000 2.412 1 H HA 0.229 4.784 4.556 -0.003 0.000 0.239 1 H C -0.031 175.266 175.328 -0.052 0.000 1.388 1 H CA -0.481 55.546 56.048 -0.035 0.000 1.148 1 H CB -0.020 29.728 29.762 -0.023 0.000 1.637 1 H HN 0.475 nan 8.280 nan 0.000 0.542 2 M N 1.483 121.078 119.600 -0.008 0.000 2.228 2 M HA -0.007 4.472 4.480 -0.002 0.000 0.351 2 M C 1.881 178.087 176.300 -0.156 0.000 1.233 2 M CA 0.142 55.412 55.300 -0.050 0.000 1.129 2 M CB 1.158 33.731 32.600 -0.044 0.000 1.604 2 M HN 0.343 nan 8.290 nan 0.000 0.457 3 S N 3.180 118.719 115.700 -0.268 0.000 2.383 3 S HA -0.122 4.346 4.470 -0.002 0.000 0.229 3 S C 0.119 174.307 174.600 -0.687 0.000 1.030 3 S CA 1.089 58.992 58.200 -0.495 0.000 1.002 3 S CB -0.115 62.683 63.200 -0.670 0.000 0.829 3 S HN 0.641 nan 8.310 nan 0.000 0.467 4 Y N 0.539 120.662 120.300 -0.295 0.000 2.544 4 Y HA 0.541 5.089 4.550 -0.002 0.000 0.342 4 Y C -0.128 175.429 175.900 -0.572 0.000 1.062 4 Y CA -0.778 57.004 58.100 -0.530 0.000 1.023 4 Y CB 2.041 40.047 38.460 -0.756 0.000 1.308 4 Y HN 0.172 nan 8.280 nan 0.000 0.457 5 T N -1.982 112.281 114.554 -0.486 0.000 2.863 5 T HA 0.702 5.050 4.350 -0.002 0.000 0.285 5 T C -1.303 173.083 174.700 -0.524 0.000 1.009 5 T CA -0.745 61.118 62.100 -0.394 0.000 0.989 5 T CB 1.012 69.792 68.868 -0.147 0.000 1.004 5 T HN 0.529 nan 8.240 nan 0.000 0.455 6 W N 1.140 122.492 121.300 0.086 0.000 2.689 6 W HA 0.483 5.142 4.660 -0.002 0.000 0.340 6 W C 1.452 177.996 176.519 0.043 0.000 1.060 6 W CA -0.798 56.582 57.345 0.058 0.000 1.218 6 W CB 2.064 31.542 29.460 0.030 0.000 1.410 6 W HN 0.891 nan 8.180 nan 0.000 0.528 7 T N -2.321 112.407 114.554 0.290 0.000 3.051 7 T HA 0.297 4.646 4.350 -0.002 0.000 0.255 7 T C 1.453 176.236 174.700 0.137 0.000 1.085 7 T CA 0.855 63.055 62.100 0.166 0.000 1.109 7 T CB 0.009 68.953 68.868 0.126 0.000 0.921 7 T HN 1.220 nan 8.240 nan 0.000 0.488 8 G N 1.251 110.142 108.800 0.153 0.000 2.201 8 G HA2 0.021 3.980 3.960 -0.002 0.000 0.212 8 G HA3 0.021 3.980 3.960 -0.002 0.000 0.212 8 G C 0.325 175.249 174.900 0.040 0.000 0.994 8 G CA -0.149 44.995 45.100 0.073 0.000 0.644 8 G HN 1.123 nan 8.290 nan 0.000 0.508 9 A N 0.639 123.497 122.820 0.062 0.000 2.477 9 A HA 0.661 4.979 4.320 -0.002 0.000 0.246 9 A C 0.702 178.292 177.584 0.009 0.000 1.078 9 A CA 0.179 52.239 52.037 0.038 0.000 0.770 9 A CB 0.229 19.261 19.000 0.053 0.000 1.011 9 A HN 0.891 nan 8.150 nan 0.000 0.494 10 L N 2.275 123.490 121.223 -0.014 0.000 2.417 10 L HA 0.256 4.595 4.340 -0.002 0.000 0.268 10 L C 0.284 177.131 176.870 -0.039 0.000 1.158 10 L CA -0.145 54.667 54.840 -0.046 0.000 0.819 10 L CB 0.676 42.713 42.059 -0.036 0.000 1.112 10 L HN 0.549 nan 8.230 nan 0.000 0.458 11 I N 1.861 122.389 120.570 -0.071 0.000 2.452 11 I HA 0.101 4.269 4.170 -0.002 0.000 0.287 11 I C 0.446 176.548 176.117 -0.024 0.000 1.079 11 I CA 0.017 61.289 61.300 -0.046 0.000 1.387 11 I CB 0.625 38.577 38.000 -0.080 0.000 1.404 11 I HN 0.672 nan 8.210 nan 0.000 0.522 12 T N 4.711 119.264 114.554 -0.003 0.000 2.918 12 T HA 0.625 4.974 4.350 -0.002 0.000 0.286 12 T C -2.592 172.120 174.700 0.019 0.000 1.026 12 T CA -2.101 60.002 62.100 0.005 0.000 1.031 12 T CB 1.908 70.779 68.868 0.005 0.000 1.046 12 T HN 0.224 nan 8.240 nan 0.000 0.479 13 P HA 0.398 nan 4.420 nan 0.000 0.279 13 P C 0.182 177.501 177.300 0.032 0.000 1.252 13 P CA -0.761 62.357 63.100 0.031 0.000 0.811 13 P CB 0.782 32.500 31.700 0.031 0.000 1.035 14 C N 0.525 119.848 119.300 0.039 0.000 2.504 14 C HA 0.475 4.934 4.460 -0.002 0.000 0.279 14 C C 1.287 176.295 174.990 0.029 0.000 1.358 14 C CA 1.179 60.218 59.018 0.036 0.000 1.747 14 C CB -0.779 26.988 27.740 0.044 0.000 2.037 14 C HN 0.706 nan 8.230 nan 0.000 0.503 15 A N -0.679 122.161 122.820 0.033 0.000 2.567 15 A HA 0.760 5.079 4.320 -0.002 0.000 0.289 15 A C -0.793 176.814 177.584 0.039 0.000 1.177 15 A CA 0.118 52.174 52.037 0.033 0.000 0.694 15 A CB -0.089 18.931 19.000 0.034 0.000 1.292 15 A HN 0.499 nan 8.150 nan 0.000 0.425 16 A N 0.060 122.904 122.820 0.041 0.000 2.511 16 A HA 0.494 4.813 4.320 -0.002 0.000 0.242 16 A C -0.049 177.574 177.584 0.065 0.000 1.069 16 A CA 0.406 52.472 52.037 0.048 0.000 0.763 16 A CB -0.359 18.668 19.000 0.045 0.000 1.001 16 A HN 0.624 nan 8.150 nan 0.000 0.498 17 E N 1.507 121.751 120.200 0.073 0.000 2.171 17 E HA 0.322 4.670 4.350 -0.002 0.000 0.271 17 E C -0.936 175.743 176.600 0.131 0.000 0.916 17 E CA -0.419 56.039 56.400 0.097 0.000 0.774 17 E CB 1.645 31.393 29.700 0.080 0.000 1.128 17 E HN 0.728 nan 8.360 nan 0.000 0.403 18 E N 1.203 121.521 120.200 0.197 0.000 2.227 18 E HA 0.104 4.453 4.350 -0.002 0.000 0.282 18 E C 0.209 177.030 176.600 0.369 0.000 1.015 18 E CA -0.131 56.428 56.400 0.265 0.000 0.823 18 E CB 1.205 31.091 29.700 0.311 0.000 1.081 18 E HN 0.561 nan 8.360 nan 0.000 0.396 19 S N 2.793 118.680 115.700 0.311 0.000 2.527 19 S HA -0.020 4.448 4.470 -0.002 0.000 0.227 19 S C 0.696 175.555 174.600 0.432 0.000 1.059 19 S CA -0.195 58.208 58.200 0.338 0.000 0.919 19 S CB 0.031 63.364 63.200 0.221 0.000 0.805 19 S HN 0.435 nan 8.310 nan 0.000 0.500 20 K N 1.746 122.329 120.400 0.304 0.000 2.143 20 K HA 0.424 4.743 4.320 -0.002 0.000 0.272 20 K C -0.553 176.095 176.600 0.079 0.000 1.001 20 K CA -0.842 55.575 56.287 0.216 0.000 0.915 20 K CB 1.042 33.609 32.500 0.112 0.000 1.047 20 K HN 0.188 nan 8.250 nan 0.000 0.458 21 L N 3.998 125.254 121.223 0.054 0.000 2.562 21 L HA 0.126 4.464 4.340 -0.002 0.000 0.271 21 L C -2.362 174.253 176.870 -0.425 0.000 1.167 21 L CA -1.006 53.678 54.840 -0.261 0.000 0.917 21 L CB -0.164 41.894 42.059 -0.002 0.000 1.187 21 L HN 0.553 nan 8.230 nan 0.000 0.482 22 P HA 0.163 nan 4.420 nan 0.000 0.268 22 P C -0.940 176.116 177.300 -0.407 0.000 1.204 22 P CA 0.043 62.836 63.100 -0.512 0.000 0.768 22 P CB 0.475 31.797 31.700 -0.629 0.000 0.842 23 I N 3.499 123.885 120.570 -0.306 0.000 2.474 23 I HA 0.363 4.531 4.170 -0.002 0.000 0.294 23 I C 0.565 176.566 176.117 -0.193 0.000 1.005 23 I CA -0.631 60.491 61.300 -0.298 0.000 1.113 23 I CB 1.468 39.279 38.000 -0.315 0.000 1.289 23 I HN 0.470 nan 8.210 nan 0.000 0.436 24 N N 4.310 122.914 118.700 -0.160 0.000 3.379 24 N HA 0.455 5.194 4.740 -0.002 0.000 0.350 24 N C 0.446 175.916 175.510 -0.068 0.000 1.553 24 N CA -0.362 52.627 53.050 -0.101 0.000 0.712 24 N CB 0.362 38.792 38.487 -0.094 0.000 1.880 24 N HN 0.366 nan 8.380 nan 0.000 0.648 25 A N -0.540 122.252 122.820 -0.046 0.000 2.067 25 A HA 0.146 4.464 4.320 -0.002 0.000 0.219 25 A C 1.843 179.416 177.584 -0.018 0.000 1.158 25 A CA 0.853 52.874 52.037 -0.027 0.000 0.661 25 A CB -0.925 18.061 19.000 -0.024 0.000 0.801 25 A HN 0.521 nan 8.150 nan 0.000 0.452 26 L N -0.786 120.424 121.223 -0.021 0.000 2.529 26 L HA 0.022 4.360 4.340 -0.002 0.000 0.223 26 L C 2.376 179.278 176.870 0.053 0.000 1.113 26 L CA 0.488 55.334 54.840 0.010 0.000 0.861 26 L CB -0.110 41.936 42.059 -0.020 0.000 1.012 26 L HN 0.222 nan 8.230 nan 0.000 0.461 27 S N 0.448 116.149 115.700 0.002 0.000 2.356 27 S HA -0.126 4.343 4.470 -0.002 0.000 0.223 27 S C 1.696 176.339 174.600 0.071 0.000 1.032 27 S CA 1.286 59.481 58.200 -0.008 0.000 1.005 27 S CB -0.257 62.854 63.200 -0.148 0.000 0.867 27 S HN 0.456 nan 8.310 nan 0.000 0.449 28 N N 1.673 120.432 118.700 0.098 0.000 2.364 28 N HA -0.050 4.689 4.740 -0.002 0.000 0.183 28 N C 1.829 177.366 175.510 0.044 0.000 1.022 28 N CA 1.215 54.335 53.050 0.116 0.000 0.883 28 N CB -0.445 38.096 38.487 0.090 0.000 0.965 28 N HN 0.580 nan 8.380 nan 0.000 0.438 29 S N -0.510 115.210 115.700 0.034 0.000 2.489 29 S HA -0.001 4.467 4.470 -0.002 0.000 0.228 29 S C 1.741 176.360 174.600 0.032 0.000 0.995 29 S CA 0.253 58.452 58.200 -0.003 0.000 0.934 29 S CB -0.071 63.139 63.200 0.016 0.000 0.771 29 S HN 0.200 nan 8.310 nan 0.000 0.522 30 L N -0.049 121.195 121.223 0.035 0.000 2.269 30 L HA 0.604 4.942 4.340 -0.002 0.000 0.200 30 L C 0.087 177.002 176.870 0.074 0.000 1.069 30 L CA 0.890 55.742 54.840 0.021 0.000 0.804 30 L CB 0.166 41.999 42.059 -0.377 0.000 0.987 30 L HN 0.489 nan 8.230 nan 0.000 0.468 31 L N -0.999 120.259 121.223 0.058 0.000 2.543 31 L HA 0.383 4.722 4.340 -0.002 0.000 0.265 31 L C 0.395 177.311 176.870 0.077 0.000 0.945 31 L CA -0.284 54.591 54.840 0.058 0.000 0.869 31 L CB 1.571 43.687 42.059 0.095 0.000 1.294 31 L HN -0.046 nan 8.230 nan 0.000 0.405 32 R N 1.138 121.569 120.500 -0.116 0.000 2.254 32 R HA 0.202 4.540 4.340 -0.002 0.000 0.193 32 R C -0.162 175.921 176.300 -0.362 0.000 0.929 32 R CA 0.115 56.061 56.100 -0.257 0.000 1.038 32 R CB 0.248 30.416 30.300 -0.218 0.000 1.009 32 R HN 0.634 nan 8.270 nan 0.000 0.512 33 H N 0.418 119.391 119.070 -0.163 0.000 2.820 33 H HA 0.113 4.667 4.556 -0.002 0.000 0.248 33 H C 0.365 175.687 175.328 -0.009 0.000 1.714 33 H CA -0.315 55.664 56.048 -0.116 0.000 1.334 33 H CB 0.168 29.917 29.762 -0.022 0.000 1.693 33 H HN 0.301 nan 8.280 nan 0.000 0.548 34 H N 0.549 119.709 119.070 0.151 0.000 2.457 34 H HA -0.107 4.447 4.556 -0.002 0.000 0.294 34 H C 1.414 176.817 175.328 0.126 0.000 1.064 34 H CA 0.348 56.461 56.048 0.108 0.000 1.330 34 H CB 0.362 30.162 29.762 0.062 0.000 1.395 34 H HN 0.478 nan 8.280 nan 0.000 0.541 35 N N 0.315 119.138 118.700 0.205 0.000 2.512 35 N HA -0.059 4.680 4.740 -0.002 0.000 0.183 35 N C 1.267 176.884 175.510 0.180 0.000 1.073 35 N CA 0.774 53.921 53.050 0.162 0.000 0.911 35 N CB 0.073 38.615 38.487 0.091 0.000 0.964 35 N HN 0.483 nan 8.380 nan 0.000 0.447 36 M N -0.327 119.394 119.600 0.201 0.000 2.541 36 M HA 0.084 4.563 4.480 -0.002 0.000 0.252 36 M C -0.051 176.422 176.300 0.288 0.000 1.125 36 M CA 0.353 55.782 55.300 0.215 0.000 1.091 36 M CB 0.690 33.403 32.600 0.188 0.000 1.420 36 M HN -0.244 nan 8.290 nan 0.000 0.486 37 V N 1.172 121.261 119.914 0.292 0.000 2.435 37 V HA 0.334 4.453 4.120 -0.002 0.000 0.290 37 V C -0.881 175.451 176.094 0.397 0.000 1.030 37 V CA -0.714 61.757 62.300 0.285 0.000 0.881 37 V CB 0.925 32.901 31.823 0.255 0.000 0.983 37 V HN 0.312 nan 8.190 nan 0.000 0.445 38 Y N 2.540 122.994 120.300 0.256 0.000 2.588 38 Y HA 0.905 5.454 4.550 -0.003 0.000 0.343 38 Y C -0.389 175.587 175.900 0.127 0.000 1.065 38 Y CA -1.475 56.780 58.100 0.258 0.000 1.038 38 Y CB 1.512 40.084 38.460 0.186 0.000 1.297 38 Y HN 0.683 nan 8.280 nan 0.000 0.467 39 A N 1.798 124.690 122.820 0.119 0.000 2.317 39 A HA 0.646 4.965 4.320 -0.002 0.000 0.327 39 A C 0.097 177.781 177.584 0.166 0.000 1.178 39 A CA -0.303 51.625 52.037 -0.181 0.000 0.817 39 A CB 0.196 18.889 19.000 -0.511 0.000 1.189 39 A HN 1.044 nan 8.150 nan 0.000 0.489 40 T N 0.230 114.880 114.554 0.160 0.000 2.900 40 T HA 0.535 4.884 4.350 -0.002 0.000 0.307 40 T C 0.414 175.180 174.700 0.109 0.000 1.065 40 T CA 0.409 62.641 62.100 0.220 0.000 1.105 40 T CB 0.687 69.706 68.868 0.251 0.000 0.979 40 T HN 1.448 nan 8.240 nan 0.000 0.544 41 T N -2.191 112.424 114.554 0.102 0.000 2.778 41 T HA 0.476 4.824 4.350 -0.002 0.000 0.293 41 T C 1.319 176.048 174.700 0.047 0.000 1.144 41 T CA -0.248 61.893 62.100 0.068 0.000 1.010 41 T CB 1.126 70.040 68.868 0.076 0.000 1.325 41 T HN 0.764 nan 8.240 nan 0.000 0.515 42 S N -0.221 115.499 115.700 0.034 0.000 2.500 42 S HA -0.097 4.372 4.470 -0.002 0.000 0.239 42 S C 1.736 176.336 174.600 -0.001 0.000 0.989 42 S CA 0.389 58.597 58.200 0.013 0.000 0.951 42 S CB -0.670 62.537 63.200 0.013 0.000 0.759 42 S HN 0.698 nan 8.310 nan 0.000 0.523 43 R N 1.412 121.919 120.500 0.011 0.000 2.148 43 R HA -0.012 4.326 4.340 -0.002 0.000 0.227 43 R C 2.196 178.489 176.300 -0.012 0.000 1.103 43 R CA 1.442 57.543 56.100 0.001 0.000 0.983 43 R CB -0.343 29.965 30.300 0.015 0.000 0.874 43 R HN 0.723 nan 8.270 nan 0.000 0.451 44 S N -0.625 115.073 115.700 -0.004 0.000 2.556 44 S HA 0.200 4.669 4.470 -0.002 0.000 0.216 44 S C 1.901 176.478 174.600 -0.039 0.000 0.970 44 S CA 0.238 58.428 58.200 -0.016 0.000 0.912 44 S CB 0.711 63.915 63.200 0.006 0.000 0.790 44 S HN 0.264 nan 8.310 nan 0.000 0.504 45 A N 2.443 125.234 122.820 -0.049 0.000 1.915 45 A HA -0.018 4.301 4.320 -0.002 0.000 0.220 45 A C 2.350 179.837 177.584 -0.162 0.000 1.198 45 A CA 2.005 53.986 52.037 -0.093 0.000 0.647 45 A CB -1.866 17.076 19.000 -0.097 0.000 0.825 45 A HN 0.677 nan 8.150 nan 0.000 0.456 46 G N -0.798 107.904 108.800 -0.163 0.000 2.442 46 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.219 46 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.219 46 G C 1.577 176.378 174.900 -0.165 0.000 1.141 46 G CA 1.002 45.979 45.100 -0.206 0.000 0.763 46 G HN 0.452 nan 8.290 nan 0.000 0.554 47 L N -0.327 120.835 121.223 -0.101 0.000 2.093 47 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 47 L C 2.979 179.819 176.870 -0.051 0.000 1.085 47 L CA 1.159 55.961 54.840 -0.063 0.000 0.755 47 L CB -0.141 41.894 42.059 -0.041 0.000 0.904 47 L HN 0.203 nan 8.230 nan 0.000 0.435 48 R N 0.020 120.483 120.500 -0.063 0.000 2.092 48 R HA -0.167 4.172 4.340 -0.002 0.000 0.231 48 R C 2.164 178.422 176.300 -0.071 0.000 1.119 48 R CA 1.496 57.573 56.100 -0.039 0.000 0.970 48 R CB -0.269 30.011 30.300 -0.032 0.000 0.864 48 R HN 0.385 nan 8.270 nan 0.000 0.440 49 Q N -0.112 119.564 119.800 -0.206 0.000 2.061 49 Q HA -0.182 4.156 4.340 -0.002 0.000 0.204 49 Q C 1.979 177.931 176.000 -0.081 0.000 0.984 49 Q CA 2.004 57.605 55.803 -0.337 0.000 0.846 49 Q CB -0.089 28.138 28.738 -0.852 0.000 0.902 49 Q HN 0.159 nan 8.270 nan 0.000 0.421 50 K N 0.857 121.219 120.400 -0.062 0.000 2.063 50 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 50 K C 1.913 178.593 176.600 0.133 0.000 1.048 50 K CA 1.413 57.728 56.287 0.047 0.000 0.928 50 K CB -0.050 32.459 32.500 0.015 0.000 0.713 50 K HN -0.015 nan 8.250 nan 0.000 0.442 51 K N 0.305 120.774 120.400 0.115 0.000 2.103 51 K HA -0.073 4.245 4.320 -0.002 0.000 0.204 51 K C 1.484 178.278 176.600 0.322 0.000 1.052 51 K CA 1.272 57.662 56.287 0.171 0.000 0.945 51 K CB 0.261 32.828 32.500 0.111 0.000 0.722 51 K HN 0.143 nan 8.250 nan 0.000 0.443 52 V N -1.722 118.369 119.914 0.294 0.000 3.649 52 V HA 0.162 4.280 4.120 -0.002 0.000 0.275 52 V C 0.040 176.305 176.094 0.285 0.000 1.281 52 V CA 0.043 62.561 62.300 0.364 0.000 1.143 52 V CB 0.231 32.223 31.823 0.281 0.000 0.892 52 V HN 0.007 nan 8.190 nan 0.000 0.441 53 T N 4.473 119.239 114.554 0.354 0.000 2.832 53 T HA 0.707 5.056 4.350 -0.002 0.000 0.313 53 T C -0.734 174.142 174.700 0.292 0.000 1.035 53 T CA -0.051 62.238 62.100 0.315 0.000 0.950 53 T CB 0.010 69.180 68.868 0.503 0.000 0.984 53 T HN 0.599 nan 8.240 nan 0.000 0.486 54 F N -0.329 119.731 119.950 0.183 0.000 2.711 54 F HA 0.720 5.245 4.527 -0.003 0.000 0.313 54 F C -0.834 175.015 175.800 0.081 0.000 1.141 54 F CA -1.790 56.279 58.000 0.114 0.000 0.941 54 F CB 0.793 39.850 39.000 0.095 0.000 1.349 54 F HN 0.159 nan 8.300 nan 0.000 0.464 55 D N 0.508 121.103 120.400 0.325 0.000 2.304 55 D HA 0.479 5.118 4.640 -0.002 0.000 0.250 55 D C -0.958 175.513 176.300 0.285 0.000 1.107 55 D CA -0.019 54.112 54.000 0.218 0.000 0.885 55 D CB 0.841 41.737 40.800 0.162 0.000 1.192 55 D HN 0.535 nan 8.370 nan 0.000 0.436 56 R N 2.380 122.993 120.500 0.187 0.000 2.393 56 R HA 0.569 4.908 4.340 -0.002 0.000 0.315 56 R C -1.099 175.204 176.300 0.004 0.000 0.952 56 R CA -0.617 55.564 56.100 0.135 0.000 0.842 56 R CB 1.048 31.402 30.300 0.090 0.000 1.163 56 R HN 0.319 nan 8.270 nan 0.000 0.450 57 L N 2.142 123.355 121.223 -0.017 0.000 2.325 57 L HA 0.491 4.829 4.340 -0.002 0.000 0.281 57 L C -0.347 176.470 176.870 -0.089 0.000 1.004 57 L CA -0.246 54.540 54.840 -0.089 0.000 0.823 57 L CB 1.853 43.885 42.059 -0.046 0.000 1.236 57 L HN 0.454 nan 8.230 nan 0.000 0.415 58 Q N 1.974 121.695 119.800 -0.133 0.000 2.340 58 Q HA 0.726 5.065 4.340 -0.002 0.000 0.268 58 Q C -1.582 174.350 176.000 -0.113 0.000 1.031 58 Q CA -0.597 55.141 55.803 -0.109 0.000 0.804 58 Q CB 2.779 31.439 28.738 -0.130 0.000 1.286 58 Q HN 0.447 nan 8.270 nan 0.000 0.448 59 V N 5.628 125.490 119.914 -0.086 0.000 2.357 59 V HA 0.355 4.473 4.120 -0.002 0.000 0.281 59 V C -0.703 175.362 176.094 -0.047 0.000 1.015 59 V CA -0.505 61.746 62.300 -0.082 0.000 0.827 59 V CB 1.242 33.012 31.823 -0.088 0.000 1.018 59 V HN 0.673 nan 8.190 nan 0.000 0.432 60 L N 5.782 126.947 121.223 -0.096 0.000 2.265 60 L HA 0.569 4.908 4.340 -0.002 0.000 0.289 60 L C 0.123 176.991 176.870 -0.004 0.000 1.033 60 L CA -0.521 54.228 54.840 -0.152 0.000 0.814 60 L CB 1.289 43.071 42.059 -0.462 0.000 1.203 60 L HN 0.653 nan 8.230 nan 0.000 0.423 61 D N 0.972 121.457 120.400 0.143 0.000 2.567 61 D HA 0.098 4.737 4.640 -0.002 0.000 0.275 61 D C 0.283 176.652 176.300 0.115 0.000 1.195 61 D CA -0.508 53.556 54.000 0.107 0.000 1.087 61 D CB 0.900 41.759 40.800 0.098 0.000 1.165 61 D HN 0.298 nan 8.370 nan 0.000 0.609 62 D N -1.390 119.015 120.400 0.008 0.000 2.183 62 D HA -0.115 4.523 4.640 -0.002 0.000 0.203 62 D C 1.835 178.131 176.300 -0.007 0.000 0.969 62 D CA 0.837 54.817 54.000 -0.034 0.000 0.842 62 D CB -0.040 40.689 40.800 -0.118 0.000 0.957 62 D HN 0.398 nan 8.370 nan 0.000 0.484 63 H N 0.004 119.144 119.070 0.116 0.000 2.319 63 H HA -0.166 4.389 4.556 -0.002 0.000 0.299 63 H C 2.012 177.385 175.328 0.074 0.000 1.092 63 H CA 0.948 57.055 56.048 0.098 0.000 1.302 63 H CB -0.731 29.110 29.762 0.131 0.000 1.373 63 H HN 0.299 nan 8.280 nan 0.000 0.497 64 Y N 1.993 122.348 120.300 0.092 0.000 2.040 64 Y HA -0.294 4.254 4.550 -0.003 0.000 0.275 64 Y C 2.765 178.625 175.900 -0.066 0.000 1.171 64 Y CA 1.940 59.975 58.100 -0.107 0.000 1.123 64 Y CB -0.139 38.212 38.460 -0.181 0.000 0.963 64 Y HN -0.023 nan 8.280 nan 0.000 0.493 65 R N -0.152 120.428 120.500 0.132 0.000 2.115 65 R HA -0.135 4.203 4.340 -0.002 0.000 0.230 65 R C 1.750 178.033 176.300 -0.028 0.000 1.111 65 R CA 1.308 57.430 56.100 0.036 0.000 0.976 65 R CB -0.310 30.049 30.300 0.097 0.000 0.870 65 R HN 0.414 nan 8.270 nan 0.000 0.445 66 D N 0.111 120.513 120.400 0.003 0.000 2.097 66 D HA -0.128 4.510 4.640 -0.002 0.000 0.195 66 D C 1.927 178.211 176.300 -0.028 0.000 0.989 66 D CA 1.074 55.077 54.000 0.005 0.000 0.827 66 D CB -0.198 40.632 40.800 0.050 0.000 0.966 66 D HN -0.037 nan 8.370 nan 0.000 0.456 67 V N 0.831 120.708 119.914 -0.063 0.000 2.358 67 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 67 V C 2.407 178.421 176.094 -0.132 0.000 1.047 67 V CA 1.003 63.242 62.300 -0.101 0.000 1.035 67 V CB -0.407 31.321 31.823 -0.158 0.000 0.658 67 V HN 0.144 nan 8.190 nan 0.000 0.452 68 L N 0.575 121.658 121.223 -0.234 0.000 2.046 68 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 68 L C 2.417 179.220 176.870 -0.111 0.000 1.077 68 L CA 2.265 56.969 54.840 -0.227 0.000 0.747 68 L CB -0.785 41.059 42.059 -0.358 0.000 0.896 68 L HN 0.288 nan 8.230 nan 0.000 0.432 69 K N -0.441 119.912 120.400 -0.078 0.000 2.063 69 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 69 K C 1.940 178.524 176.600 -0.026 0.000 1.048 69 K CA 1.929 58.192 56.287 -0.040 0.000 0.928 69 K CB -0.139 32.346 32.500 -0.024 0.000 0.713 69 K HN 0.502 nan 8.250 nan 0.000 0.442 70 E N 0.170 120.358 120.200 -0.020 0.000 2.077 70 E HA -0.200 4.148 4.350 -0.002 0.000 0.193 70 E C 2.075 178.678 176.600 0.005 0.000 0.989 70 E CA 1.818 58.218 56.400 0.000 0.000 0.800 70 E CB -0.097 29.611 29.700 0.014 0.000 0.746 70 E HN 0.370 nan 8.360 nan 0.000 0.452 71 M N 0.548 120.149 119.600 0.003 0.000 2.117 71 M HA -0.166 4.313 4.480 -0.002 0.000 0.262 71 M C 2.136 178.421 176.300 -0.025 0.000 1.065 71 M CA 1.447 56.748 55.300 0.002 0.000 1.114 71 M CB -0.179 32.428 32.600 0.010 0.000 1.361 71 M HN -0.080 nan 8.290 nan 0.000 0.408 72 K N 0.524 120.904 120.400 -0.033 0.000 2.103 72 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 72 K C 2.154 178.743 176.600 -0.018 0.000 1.048 72 K CA 1.468 57.737 56.287 -0.030 0.000 0.930 72 K CB -0.304 32.176 32.500 -0.034 0.000 0.716 72 K HN 0.327 nan 8.250 nan 0.000 0.444 73 A N 1.551 124.362 122.820 -0.014 0.000 1.902 73 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 73 A C 1.897 179.476 177.584 -0.009 0.000 1.181 73 A CA 1.568 53.600 52.037 -0.008 0.000 0.623 73 A CB -0.253 18.745 19.000 -0.004 0.000 0.818 73 A HN 0.162 nan 8.150 nan 0.000 0.443 74 K N -0.317 120.075 120.400 -0.013 0.000 2.057 74 K HA 0.025 4.343 4.320 -0.002 0.000 0.206 74 K C 2.226 178.809 176.600 -0.028 0.000 1.050 74 K CA 1.067 57.341 56.287 -0.021 0.000 0.935 74 K CB -0.312 32.171 32.500 -0.028 0.000 0.715 74 K HN 0.418 nan 8.250 nan 0.000 0.439 75 A N 0.674 123.476 122.820 -0.029 0.000 2.024 75 A HA -0.166 4.152 4.320 -0.002 0.000 0.220 75 A C 2.101 179.679 177.584 -0.009 0.000 1.164 75 A CA 1.770 53.794 52.037 -0.022 0.000 0.643 75 A CB -0.560 18.432 19.000 -0.014 0.000 0.806 75 A HN 0.179 nan 8.150 nan 0.000 0.451 76 S N -0.489 115.207 115.700 -0.007 0.000 2.419 76 S HA -0.131 4.338 4.470 -0.002 0.000 0.235 76 S C 2.043 176.642 174.600 -0.002 0.000 1.019 76 S CA 1.803 60.002 58.200 -0.001 0.000 0.982 76 S CB -0.475 62.724 63.200 -0.001 0.000 0.789 76 S HN 0.917 nan 8.310 nan 0.000 0.490 77 T N -0.841 113.708 114.554 -0.007 0.000 3.148 77 T HA 0.183 4.532 4.350 -0.002 0.000 0.253 77 T C 0.470 175.164 174.700 -0.010 0.000 1.134 77 T CA -0.078 62.017 62.100 -0.008 0.000 1.051 77 T CB -0.250 68.612 68.868 -0.011 0.000 0.959 77 T HN 0.006 nan 8.240 nan 0.000 0.525 78 V N 1.948 121.855 119.914 -0.012 0.000 2.583 78 V HA 0.385 4.504 4.120 -0.002 0.000 0.287 78 V C 0.125 176.217 176.094 -0.002 0.000 1.051 78 V CA -0.795 61.497 62.300 -0.014 0.000 1.010 78 V CB 1.202 33.011 31.823 -0.024 0.000 0.988 78 V HN 0.413 nan 8.190 nan 0.000 0.478 79 K N 3.778 124.177 120.400 -0.002 0.000 2.358 79 K HA 0.755 5.074 4.320 -0.002 0.000 0.260 79 K C -0.685 175.919 176.600 0.007 0.000 0.956 79 K CA -0.385 55.906 56.287 0.007 0.000 0.834 79 K CB 1.434 33.939 32.500 0.008 0.000 1.102 79 K HN 0.831 nan 8.250 nan 0.000 0.431 80 A N 4.240 127.068 122.820 0.014 0.000 2.374 80 A HA 0.526 4.845 4.320 -0.002 0.000 0.317 80 A C -1.094 176.509 177.584 0.032 0.000 1.094 80 A CA -0.844 51.203 52.037 0.017 0.000 0.765 80 A CB 1.181 20.185 19.000 0.007 0.000 1.268 80 A HN 0.754 nan 8.150 nan 0.000 0.438 81 K N 0.483 120.906 120.400 0.037 0.000 2.123 81 K HA 0.544 4.863 4.320 -0.002 0.000 0.248 81 K C -1.089 175.545 176.600 0.056 0.000 0.969 81 K CA -0.785 55.528 56.287 0.043 0.000 0.882 81 K CB 1.205 33.727 32.500 0.035 0.000 1.080 81 K HN 0.474 nan 8.250 nan 0.000 0.441 82 L N 3.041 124.292 121.223 0.045 0.000 2.305 82 L HA 0.245 4.583 4.340 -0.002 0.000 0.281 82 L C -0.794 176.068 176.870 -0.013 0.000 1.085 82 L CA -0.319 54.540 54.840 0.031 0.000 0.813 82 L CB 0.663 42.735 42.059 0.021 0.000 1.157 82 L HN 0.432 nan 8.230 nan 0.000 0.436 83 L N 3.079 124.285 121.223 -0.028 0.000 2.417 83 L HA 0.316 4.655 4.340 -0.002 0.000 0.268 83 L C 0.753 177.535 176.870 -0.148 0.000 1.158 83 L CA 0.404 55.205 54.840 -0.066 0.000 0.819 83 L CB 1.090 43.110 42.059 -0.064 0.000 1.112 83 L HN 0.845 nan 8.230 nan 0.000 0.458 84 S N 1.540 117.160 115.700 -0.133 0.000 2.608 84 S HA 0.179 4.647 4.470 -0.002 0.000 0.261 84 S C 1.364 175.841 174.600 -0.205 0.000 1.314 84 S CA -0.616 57.487 58.200 -0.162 0.000 0.992 84 S CB 0.688 63.823 63.200 -0.109 0.000 0.935 84 S HN 0.338 nan 8.310 nan 0.000 0.564 85 V N 1.902 121.677 119.914 -0.232 0.000 2.282 85 V HA -0.180 3.938 4.120 -0.002 0.000 0.249 85 V C 3.305 179.287 176.094 -0.188 0.000 1.057 85 V CA 2.733 64.876 62.300 -0.261 0.000 1.032 85 V CB -2.140 29.484 31.823 -0.332 0.000 0.645 85 V HN 1.026 nan 8.190 nan 0.000 0.447 86 E N -0.269 119.847 120.200 -0.141 0.000 2.072 86 E HA -0.296 4.053 4.350 -0.002 0.000 0.191 86 E C 1.979 178.511 176.600 -0.114 0.000 0.985 86 E CA 1.475 57.808 56.400 -0.112 0.000 0.801 86 E CB -0.633 29.018 29.700 -0.082 0.000 0.750 86 E HN 0.800 nan 8.360 nan 0.000 0.452 87 E N -0.194 119.935 120.200 -0.118 0.000 2.085 87 E HA -0.059 4.290 4.350 -0.002 0.000 0.194 87 E C 2.462 178.956 176.600 -0.178 0.000 0.994 87 E CA 1.010 57.331 56.400 -0.131 0.000 0.801 87 E CB -0.197 29.433 29.700 -0.117 0.000 0.743 87 E HN 0.548 nan 8.360 nan 0.000 0.453 88 A N 0.570 123.282 122.820 -0.180 0.000 1.877 88 A HA -0.205 4.113 4.320 -0.002 0.000 0.216 88 A C 2.427 179.914 177.584 -0.162 0.000 1.186 88 A CA 1.285 53.209 52.037 -0.188 0.000 0.620 88 A CB -0.903 17.998 19.000 -0.165 0.000 0.822 88 A HN 0.390 nan 8.150 nan 0.000 0.443 89 C N -0.592 118.624 119.300 -0.140 0.000 2.413 89 C HA -0.097 4.362 4.460 -0.002 0.000 0.276 89 C C 2.948 177.873 174.990 -0.108 0.000 1.248 89 C CA 1.429 60.378 59.018 -0.115 0.000 1.742 89 C CB -1.001 26.671 27.740 -0.114 0.000 2.017 89 C HN 0.595 nan 8.230 nan 0.000 0.481 90 K N 0.339 120.675 120.400 -0.107 0.000 2.362 90 K HA 0.089 4.408 4.320 -0.002 0.000 0.200 90 K C 1.375 177.935 176.600 -0.066 0.000 1.046 90 K CA 0.600 56.843 56.287 -0.075 0.000 0.952 90 K CB -0.480 31.982 32.500 -0.062 0.000 0.753 90 K HN 0.671 nan 8.250 nan 0.000 0.466 91 L N 0.637 121.771 121.223 -0.148 0.000 2.591 91 L HA 0.079 4.418 4.340 -0.002 0.000 0.228 91 L C 0.554 177.343 176.870 -0.135 0.000 1.133 91 L CA 0.300 55.022 54.840 -0.197 0.000 0.880 91 L CB -0.213 41.605 42.059 -0.402 0.000 1.033 91 L HN 0.114 nan 8.230 nan 0.000 0.450 92 T N 1.911 116.396 114.554 -0.115 0.000 2.779 92 T HA 0.195 4.544 4.350 -0.002 0.000 0.296 92 T C -2.290 172.292 174.700 -0.197 0.000 0.938 92 T CA -1.133 60.894 62.100 -0.122 0.000 1.119 92 T CB 0.822 69.631 68.868 -0.098 0.000 0.891 92 T HN -0.130 nan 8.240 nan 0.000 0.526 93 P HA 0.082 nan 4.420 nan 0.000 0.265 93 P C -1.836 175.190 177.300 -0.457 0.000 1.187 93 P CA -1.247 61.610 63.100 -0.406 0.000 0.766 93 P CB 0.105 31.696 31.700 -0.181 0.000 0.820 94 P HA -0.160 nan 4.420 nan 0.000 0.216 94 P C 0.501 177.495 177.300 -0.510 0.000 1.150 94 P CA 1.770 64.515 63.100 -0.591 0.000 0.837 94 P CB -0.198 31.061 31.700 -0.735 0.000 0.786 95 H N -2.371 116.582 119.070 -0.195 0.000 2.520 95 H HA 0.274 4.828 4.556 -0.002 0.000 0.284 95 H C 0.688 175.945 175.328 -0.118 0.000 1.037 95 H CA -0.323 55.648 56.048 -0.127 0.000 1.168 95 H CB -0.089 29.610 29.762 -0.105 0.000 1.497 95 H HN 0.001 nan 8.280 nan 0.000 0.547 96 S N 1.115 116.776 115.700 -0.065 0.000 2.566 96 S HA 0.249 4.718 4.470 -0.002 0.000 0.280 96 S C 0.685 175.253 174.600 -0.053 0.000 1.343 96 S CA -0.406 57.748 58.200 -0.076 0.000 1.036 96 S CB 0.197 63.344 63.200 -0.088 0.000 0.866 96 S HN 0.512 nan 8.310 nan 0.000 0.526 97 A N 4.331 127.108 122.820 -0.073 0.000 2.524 97 A HA 0.257 4.576 4.320 -0.002 0.000 0.250 97 A C 0.566 178.153 177.584 0.005 0.000 1.078 97 A CA -0.284 51.739 52.037 -0.024 0.000 0.761 97 A CB -0.230 18.765 19.000 -0.008 0.000 1.012 97 A HN 0.835 nan 8.150 nan 0.000 0.500 98 K N 2.451 122.842 120.400 -0.015 0.000 2.336 98 K HA 0.226 4.545 4.320 -0.002 0.000 0.262 98 K C 0.419 176.944 176.600 -0.125 0.000 0.992 98 K CA 0.059 56.306 56.287 -0.065 0.000 0.927 98 K CB 0.287 32.744 32.500 -0.072 0.000 0.956 98 K HN 0.425 nan 8.250 nan 0.000 0.495 99 S N 0.200 115.710 115.700 -0.317 0.000 2.584 99 S HA 0.166 4.635 4.470 -0.002 0.000 0.270 99 S C 1.320 175.701 174.600 -0.365 0.000 1.346 99 S CA 0.225 58.173 58.200 -0.421 0.000 1.018 99 S CB 0.695 63.221 63.200 -1.123 0.000 0.899 99 S HN 0.700 nan 8.310 nan 0.000 0.542 100 K N 2.236 122.392 120.400 -0.406 0.000 2.486 100 K HA 0.161 4.480 4.320 -0.002 0.000 0.194 100 K C 0.597 176.714 176.600 -0.805 0.000 1.033 100 K CA 1.036 56.953 56.287 -0.617 0.000 1.004 100 K CB -0.660 31.368 32.500 -0.785 0.000 0.798 100 K HN 0.719 nan 8.250 nan 0.000 0.495 101 F N 0.172 119.910 119.950 -0.354 0.000 2.750 101 F HA 0.402 4.927 4.527 -0.002 0.000 0.297 101 F C 1.436 177.101 175.800 -0.225 0.000 1.138 101 F CA -0.282 57.522 58.000 -0.326 0.000 1.346 101 F CB 0.490 39.172 39.000 -0.529 0.000 0.965 101 F HN 0.248 nan 8.300 nan 0.000 0.514 102 G N 0.655 109.380 108.800 -0.125 0.000 2.142 102 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.225 102 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.225 102 G C -0.447 174.513 174.900 0.099 0.000 1.015 102 G CA 0.124 45.221 45.100 -0.006 0.000 0.716 102 G HN 0.569 nan 8.290 nan 0.000 0.508 103 Y N -2.695 117.598 120.300 -0.011 0.000 2.624 103 Y HA 0.763 5.311 4.550 -0.003 0.000 0.334 103 Y C 0.312 176.212 175.900 -0.001 0.000 1.155 103 Y CA -1.107 56.991 58.100 -0.004 0.000 1.046 103 Y CB 0.559 39.022 38.460 0.006 0.000 1.316 103 Y HN 0.706 nan 8.280 nan 0.000 0.457 104 G N -0.026 108.878 108.800 0.173 0.000 3.108 104 G HA2 0.554 4.513 3.960 -0.002 0.000 0.268 104 G HA3 0.554 4.513 3.960 -0.002 0.000 0.268 104 G C 0.178 175.153 174.900 0.125 0.000 1.361 104 G CA -0.774 44.373 45.100 0.078 0.000 1.047 104 G HN 1.209 nan 8.290 nan 0.000 0.540 105 A N -0.937 121.900 122.820 0.029 0.000 1.930 105 A HA 0.194 4.512 4.320 -0.002 0.000 0.217 105 A C 2.487 180.036 177.584 -0.059 0.000 1.175 105 A CA 2.611 54.638 52.037 -0.017 0.000 0.627 105 A CB -0.900 18.050 19.000 -0.084 0.000 0.815 105 A HN 1.088 nan 8.150 nan 0.000 0.443 106 K N -0.020 120.336 120.400 -0.073 0.000 2.211 106 K HA -0.120 4.199 4.320 -0.002 0.000 0.203 106 K C 1.543 178.114 176.600 -0.047 0.000 1.050 106 K CA 1.645 57.878 56.287 -0.090 0.000 0.945 106 K CB -0.778 31.664 32.500 -0.096 0.000 0.732 106 K HN 0.607 nan 8.250 nan 0.000 0.451 107 D N 0.316 120.716 120.400 -0.000 0.000 2.123 107 D HA -0.085 4.553 4.640 -0.002 0.000 0.200 107 D C 2.000 178.280 176.300 -0.032 0.000 0.976 107 D CA 1.343 55.346 54.000 0.006 0.000 0.831 107 D CB -0.145 40.699 40.800 0.073 0.000 0.974 107 D HN 0.183 nan 8.370 nan 0.000 0.469 108 V N 1.514 121.424 119.914 -0.007 0.000 2.287 108 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 108 V C 2.497 178.548 176.094 -0.073 0.000 1.053 108 V CA 1.636 63.908 62.300 -0.047 0.000 1.027 108 V CB -0.368 31.464 31.823 0.014 0.000 0.646 108 V HN 0.142 nan 8.190 nan 0.000 0.447 109 R N 0.175 120.629 120.500 -0.076 0.000 2.115 109 R HA -0.064 4.275 4.340 -0.002 0.000 0.230 109 R C 1.700 177.956 176.300 -0.074 0.000 1.111 109 R CA 1.185 57.232 56.100 -0.089 0.000 0.976 109 R CB -0.302 29.926 30.300 -0.120 0.000 0.870 109 R HN 0.514 nan 8.270 nan 0.000 0.445 110 N N 0.727 119.387 118.700 -0.066 0.000 2.398 110 N HA 0.071 4.809 4.740 -0.002 0.000 0.188 110 N C 0.150 175.627 175.510 -0.056 0.000 1.122 110 N CA 0.219 53.237 53.050 -0.055 0.000 0.866 110 N CB 0.332 38.792 38.487 -0.046 0.000 0.970 110 N HN 0.096 nan 8.380 nan 0.000 0.462 111 L N 0.870 122.051 121.223 -0.070 0.000 3.634 111 L HA -0.220 4.118 4.340 -0.002 0.000 0.423 111 L C 0.075 176.901 176.870 -0.073 0.000 1.253 111 L CA -0.054 54.738 54.840 -0.079 0.000 0.885 111 L CB -2.394 39.625 42.059 -0.068 0.000 1.789 111 L HN 0.128 nan 8.230 nan 0.000 0.904 112 S N -1.516 114.138 115.700 -0.077 0.000 2.572 112 S HA 0.287 4.756 4.470 -0.002 0.000 0.279 112 S C 1.513 176.066 174.600 -0.079 0.000 1.341 112 S CA -0.161 58.001 58.200 -0.064 0.000 1.043 112 S CB 1.684 64.853 63.200 -0.052 0.000 0.887 112 S HN 0.501 nan 8.310 nan 0.000 0.516 113 S N 2.462 118.132 115.700 -0.049 0.000 2.387 113 S HA -0.254 4.215 4.470 -0.002 0.000 0.230 113 S C 1.676 176.245 174.600 -0.053 0.000 1.035 113 S CA 1.303 59.481 58.200 -0.037 0.000 1.014 113 S CB -0.619 62.572 63.200 -0.016 0.000 0.836 113 S HN 0.843 nan 8.310 nan 0.000 0.466 114 K N 1.663 122.027 120.400 -0.060 0.000 2.025 114 K HA 0.009 4.327 4.320 -0.002 0.000 0.207 114 K C 2.410 178.873 176.600 -0.229 0.000 1.049 114 K CA 1.130 57.380 56.287 -0.062 0.000 0.933 114 K CB -0.628 31.874 32.500 0.005 0.000 0.714 114 K HN 0.438 nan 8.250 nan 0.000 0.438 115 A N 0.603 123.165 122.820 -0.430 0.000 1.877 115 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 115 A C 2.227 179.517 177.584 -0.490 0.000 1.186 115 A CA 1.676 53.160 52.037 -0.921 0.000 0.620 115 A CB -0.609 17.988 19.000 -0.672 0.000 0.822 115 A HN 0.180 nan 8.150 nan 0.000 0.443 116 V N 0.804 120.560 119.914 -0.263 0.000 2.379 116 V HA -0.220 3.898 4.120 -0.002 0.000 0.245 116 V C 2.301 178.344 176.094 -0.086 0.000 1.044 116 V CA 1.951 64.137 62.300 -0.191 0.000 1.036 116 V CB -1.027 30.728 31.823 -0.114 0.000 0.664 116 V HN 0.519 nan 8.190 nan 0.000 0.453 117 N N -0.309 118.390 118.700 -0.002 0.000 2.061 117 N HA -0.220 4.518 4.740 -0.002 0.000 0.193 117 N C 1.885 177.438 175.510 0.072 0.000 1.030 117 N CA 1.867 54.964 53.050 0.079 0.000 0.856 117 N CB -0.576 37.941 38.487 0.051 0.000 1.023 117 N HN 0.650 nan 8.380 nan 0.000 0.424 118 H N 0.771 119.797 119.070 -0.073 0.000 2.326 118 H HA 0.017 4.571 4.556 -0.002 0.000 0.301 118 H C 2.179 177.489 175.328 -0.030 0.000 1.081 118 H CA 1.203 57.226 56.048 -0.041 0.000 1.334 118 H CB -0.080 29.702 29.762 0.033 0.000 1.385 118 H HN 0.112 nan 8.280 nan 0.000 0.504 119 I N 0.466 120.942 120.570 -0.156 0.000 2.145 119 I HA -0.357 3.812 4.170 -0.002 0.000 0.244 119 I C 2.389 178.415 176.117 -0.152 0.000 1.075 119 I CA 1.843 63.033 61.300 -0.183 0.000 1.332 119 I CB -0.561 37.313 38.000 -0.210 0.000 1.033 119 I HN 0.370 nan 8.210 nan 0.000 0.410 120 H N -0.085 118.944 119.070 -0.069 0.000 2.422 120 H HA -0.162 4.393 4.556 -0.003 0.000 0.298 120 H C 2.515 177.846 175.328 0.005 0.000 1.098 120 H CA 1.685 57.722 56.048 -0.018 0.000 1.315 120 H CB -0.015 29.725 29.762 -0.036 0.000 1.382 120 H HN 0.433 nan 8.280 nan 0.000 0.523 121 S N -0.170 115.548 115.700 0.030 0.000 2.406 121 S HA -0.093 4.376 4.470 -0.002 0.000 0.228 121 S C 2.215 176.756 174.600 -0.098 0.000 1.020 121 S CA 0.967 59.143 58.200 -0.041 0.000 0.965 121 S CB -0.508 62.645 63.200 -0.078 0.000 0.798 121 S HN 0.154 nan 8.310 nan 0.000 0.488 122 V N 0.793 120.595 119.914 -0.187 0.000 2.379 122 V HA -0.086 4.033 4.120 -0.002 0.000 0.245 122 V C 2.245 178.332 176.094 -0.012 0.000 1.044 122 V CA 1.636 63.845 62.300 -0.152 0.000 1.036 122 V CB -1.008 30.698 31.823 -0.195 0.000 0.664 122 V HN 0.700 nan 8.190 nan 0.000 0.453 123 W N 1.531 122.768 121.300 -0.105 0.000 2.354 123 W HA -0.230 4.429 4.660 -0.001 0.000 0.315 123 W C 2.531 179.027 176.519 -0.037 0.000 1.206 123 W CA 2.359 59.672 57.345 -0.054 0.000 1.290 123 W CB -0.245 29.197 29.460 -0.030 0.000 1.152 123 W HN 0.231 nan 8.180 nan 0.000 0.489 124 K N 0.585 121.074 120.400 0.148 0.000 2.044 124 K HA -0.307 4.011 4.320 -0.002 0.000 0.210 124 K C 1.767 178.323 176.600 -0.074 0.000 1.049 124 K CA 2.479 58.787 56.287 0.035 0.000 0.927 124 K CB -0.702 31.839 32.500 0.067 0.000 0.713 124 K HN 0.043 nan 8.250 nan 0.000 0.443 125 D N 0.036 120.390 120.400 -0.077 0.000 2.144 125 D HA -0.149 4.489 4.640 -0.002 0.000 0.199 125 D C 1.955 178.171 176.300 -0.141 0.000 0.984 125 D CA 1.063 55.006 54.000 -0.096 0.000 0.834 125 D CB 0.056 40.803 40.800 -0.089 0.000 0.955 125 D HN 0.255 nan 8.370 nan 0.000 0.465 126 L N -0.164 120.932 121.223 -0.211 0.000 2.093 126 L HA -0.100 4.238 4.340 -0.002 0.000 0.208 126 L C 2.414 179.107 176.870 -0.295 0.000 1.085 126 L CA 0.548 55.223 54.840 -0.276 0.000 0.755 126 L CB -0.305 41.523 42.059 -0.385 0.000 0.904 126 L HN 0.194 nan 8.230 nan 0.000 0.435 127 L N -0.685 120.337 121.223 -0.334 0.000 2.093 127 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 127 L C 2.497 179.282 176.870 -0.141 0.000 1.085 127 L CA 1.199 55.890 54.840 -0.249 0.000 0.755 127 L CB -0.506 41.421 42.059 -0.221 0.000 0.904 127 L HN 0.336 nan 8.230 nan 0.000 0.435 128 E N -0.871 119.260 120.200 -0.115 0.000 2.190 128 E HA -0.056 4.293 4.350 -0.002 0.000 0.191 128 E C 0.246 176.804 176.600 -0.069 0.000 0.978 128 E CA 0.356 56.712 56.400 -0.074 0.000 0.839 128 E CB 0.136 29.803 29.700 -0.055 0.000 0.787 128 E HN 0.243 nan 8.360 nan 0.000 0.473 129 D N 0.988 121.339 120.400 -0.083 0.000 2.471 129 D HA 0.067 4.705 4.640 -0.002 0.000 0.245 129 D C -0.027 176.225 176.300 -0.081 0.000 1.116 129 D CA -0.309 53.650 54.000 -0.069 0.000 0.853 129 D CB 1.406 42.170 40.800 -0.060 0.000 1.123 129 D HN -0.052 nan 8.370 nan 0.000 0.540 130 T N 0.263 114.777 114.554 -0.066 0.000 3.174 130 T HA 0.219 4.567 4.350 -0.002 0.000 0.269 130 T C 1.023 175.693 174.700 -0.049 0.000 1.017 130 T CA -0.117 61.943 62.100 -0.067 0.000 0.899 130 T CB 0.202 69.033 68.868 -0.061 0.000 1.077 130 T HN 0.134 nan 8.240 nan 0.000 0.552 131 V N 0.157 120.047 119.914 -0.040 0.000 3.137 131 V HA 0.195 4.314 4.120 -0.002 0.000 0.236 131 V C 1.007 177.090 176.094 -0.017 0.000 1.260 131 V CA 0.235 62.520 62.300 -0.025 0.000 1.244 131 V CB -0.049 31.762 31.823 -0.021 0.000 1.016 131 V HN 0.442 nan 8.190 nan 0.000 0.477 132 T N 4.022 118.564 114.554 -0.020 0.000 2.784 132 T HA 0.223 4.572 4.350 -0.002 0.000 0.291 132 T C -2.436 172.262 174.700 -0.002 0.000 0.942 132 T CA -0.608 61.488 62.100 -0.006 0.000 1.161 132 T CB 0.652 69.515 68.868 -0.008 0.000 0.885 132 T HN 0.176 nan 8.240 nan 0.000 0.534 133 P HA 0.130 nan 4.420 nan 0.000 0.264 133 P C -0.233 177.069 177.300 0.003 0.000 1.183 133 P CA -0.032 63.084 63.100 0.027 0.000 0.763 133 P CB 0.354 32.119 31.700 0.108 0.000 0.807 134 I N 2.343 122.896 120.570 -0.029 0.000 2.396 134 I HA 0.157 4.326 4.170 -0.002 0.000 0.292 134 I C 0.818 176.918 176.117 -0.029 0.000 0.999 134 I CA -0.511 60.775 61.300 -0.023 0.000 1.310 134 I CB 0.894 38.869 38.000 -0.041 0.000 1.404 134 I HN 0.300 nan 8.210 nan 0.000 0.496 135 D N 4.411 124.808 120.400 -0.003 0.000 2.424 135 D HA 0.156 4.795 4.640 -0.002 0.000 0.244 135 D C -0.348 175.917 176.300 -0.057 0.000 1.134 135 D CA 0.165 54.150 54.000 -0.024 0.000 0.881 135 D CB 0.808 41.609 40.800 0.002 0.000 1.191 135 D HN 0.582 nan 8.370 nan 0.000 0.445 136 T N -0.101 114.392 114.554 -0.100 0.000 2.887 136 T HA 0.561 4.909 4.350 -0.002 0.000 0.288 136 T C -0.159 174.399 174.700 -0.237 0.000 1.021 136 T CA -0.959 61.045 62.100 -0.160 0.000 1.000 136 T CB 1.469 70.267 68.868 -0.116 0.000 1.034 136 T HN 0.206 nan 8.240 nan 0.000 0.467 137 T N 2.943 117.209 114.554 -0.479 0.000 2.806 137 T HA 0.489 4.837 4.350 -0.002 0.000 0.290 137 T C -0.159 174.290 174.700 -0.418 0.000 0.966 137 T CA -0.527 61.248 62.100 -0.540 0.000 1.060 137 T CB 0.342 68.653 68.868 -0.927 0.000 0.927 137 T HN 0.691 nan 8.240 nan 0.000 0.485 138 I N 4.721 125.206 120.570 -0.142 0.000 2.354 138 I HA 0.480 4.648 4.170 -0.002 0.000 0.292 138 I C -0.804 175.350 176.117 0.060 0.000 0.989 138 I CA -0.722 60.583 61.300 0.008 0.000 1.188 138 I CB 0.565 38.614 38.000 0.082 0.000 1.342 138 I HN 0.412 nan 8.210 nan 0.000 0.457 139 M N 6.320 126.002 119.600 0.137 0.000 2.619 139 M HA 0.500 4.979 4.480 -0.002 0.000 0.297 139 M C -0.629 175.733 176.300 0.103 0.000 1.229 139 M CA -0.656 54.726 55.300 0.137 0.000 0.860 139 M CB 1.866 34.601 32.600 0.224 0.000 1.741 139 M HN 0.573 nan 8.290 nan 0.000 0.462 140 A N 1.943 124.804 122.820 0.069 0.000 2.269 140 A HA 0.469 4.787 4.320 -0.002 0.000 0.302 140 A C -0.149 177.470 177.584 0.058 0.000 1.266 140 A CA -0.518 51.551 52.037 0.054 0.000 0.894 140 A CB 0.097 19.115 19.000 0.030 0.000 1.147 140 A HN 0.760 nan 8.150 nan 0.000 0.537 141 K N 2.253 122.690 120.400 0.063 0.000 2.451 141 K HA 0.023 4.342 4.320 -0.002 0.000 0.280 141 K C -0.431 176.182 176.600 0.023 0.000 1.020 141 K CA 0.438 56.750 56.287 0.042 0.000 1.008 141 K CB 0.319 32.852 32.500 0.054 0.000 0.917 141 K HN 0.775 nan 8.250 nan 0.000 0.478 142 N N 3.195 121.881 118.700 -0.023 0.000 2.420 142 N HA 0.081 4.820 4.740 -0.002 0.000 0.249 142 N C -1.102 174.301 175.510 -0.179 0.000 1.033 142 N CA -0.227 52.777 53.050 -0.077 0.000 0.944 142 N CB 0.841 39.279 38.487 -0.082 0.000 1.113 142 N HN 0.412 nan 8.380 nan 0.000 0.502 143 E N 1.005 121.079 120.200 -0.209 0.000 2.340 143 E HA 0.401 4.749 4.350 -0.002 0.000 0.273 143 E C -1.113 175.072 176.600 -0.692 0.000 0.891 143 E CA -0.924 55.222 56.400 -0.423 0.000 0.757 143 E CB 2.585 32.095 29.700 -0.317 0.000 1.231 143 E HN 0.095 nan 8.360 nan 0.000 0.439 144 V N 3.198 122.543 119.914 -0.949 0.000 2.398 144 V HA 0.469 4.588 4.120 -0.002 0.000 0.286 144 V C -0.878 174.584 176.094 -1.054 0.000 1.026 144 V CA -0.258 61.508 62.300 -0.891 0.000 0.868 144 V CB 0.065 31.457 31.823 -0.718 0.000 0.982 144 V HN 0.507 nan 8.190 nan 0.000 0.443 145 F N 2.593 122.185 119.950 -0.597 0.000 2.691 145 F HA 0.652 5.177 4.527 -0.002 0.000 0.334 145 F C 0.189 175.746 175.800 -0.406 0.000 1.107 145 F CA -0.779 56.936 58.000 -0.475 0.000 0.991 145 F CB 1.252 39.978 39.000 -0.457 0.000 1.400 145 F HN 0.487 nan 8.300 nan 0.000 0.503 146 C N 2.355 121.717 119.300 0.104 0.000 2.376 146 C HA 0.786 5.245 4.460 -0.002 0.000 0.335 146 C C -0.056 175.145 174.990 0.353 0.000 1.229 146 C CA -0.775 58.357 59.018 0.189 0.000 1.867 146 C CB 0.103 27.919 27.740 0.126 0.000 2.319 146 C HN 0.697 nan 8.230 nan 0.000 0.515 147 V N 5.195 125.351 119.914 0.404 0.000 2.788 147 V HA 0.258 4.377 4.120 -0.002 0.000 0.307 147 V C 0.215 176.404 176.094 0.158 0.000 1.069 147 V CA 0.343 62.824 62.300 0.303 0.000 1.173 147 V CB -0.322 31.595 31.823 0.157 0.000 0.925 147 V HN 1.271 nan 8.190 nan 0.000 0.492 155 K N 3.400 123.790 120.400 -0.017 0.000 2.350 155 K HA 0.199 4.518 4.320 -0.002 0.000 0.279 155 K C -2.019 174.585 176.600 0.007 0.000 1.027 155 K CA -1.336 54.916 56.287 -0.057 0.000 0.969 155 K CB 0.382 32.730 32.500 -0.254 0.000 0.954 155 K HN 0.258 nan 8.250 nan 0.000 0.474 156 P HA 0.023 nan 4.420 nan 0.000 0.274 156 P C -0.827 176.500 177.300 0.047 0.000 1.231 156 P CA -0.412 62.697 63.100 0.016 0.000 0.790 156 P CB 0.691 32.388 31.700 -0.005 0.000 0.951 157 A N 3.817 126.676 122.820 0.066 0.000 2.540 157 A HA 0.031 4.350 4.320 -0.002 0.000 0.239 157 A C 0.714 178.342 177.584 0.073 0.000 1.061 157 A CA 0.074 52.164 52.037 0.088 0.000 0.758 157 A CB -0.377 18.663 19.000 0.067 0.000 0.991 157 A HN 0.463 nan 8.150 nan 0.000 0.502 158 R N 0.561 121.122 120.500 0.102 0.000 2.679 158 R HA 0.327 4.666 4.340 -0.002 0.000 0.269 158 R C -0.823 175.531 176.300 0.090 0.000 1.076 158 R CA -0.626 55.535 56.100 0.101 0.000 1.160 158 R CB 0.269 30.645 30.300 0.127 0.000 1.054 158 R HN 0.504 nan 8.270 nan 0.000 0.507 159 L N 2.465 123.747 121.223 0.098 0.000 2.325 159 L HA 0.411 4.750 4.340 -0.002 0.000 0.279 159 L C -0.243 176.714 176.870 0.144 0.000 1.054 159 L CA -0.495 54.408 54.840 0.105 0.000 0.804 159 L CB 1.177 43.291 42.059 0.090 0.000 1.200 159 L HN 0.474 nan 8.230 nan 0.000 0.436 160 I N 3.093 123.763 120.570 0.167 0.000 2.433 160 I HA 0.571 4.739 4.170 -0.002 0.000 0.292 160 I C -0.975 175.321 176.117 0.298 0.000 1.001 160 I CA -0.273 61.161 61.300 0.223 0.000 1.119 160 I CB 1.681 39.798 38.000 0.194 0.000 1.289 160 I HN 0.207 nan 8.210 nan 0.000 0.438 161 V N 8.956 129.048 119.914 0.296 0.000 2.409 161 V HA 0.530 4.649 4.120 -0.002 0.000 0.290 161 V C -0.824 175.441 176.094 0.285 0.000 1.017 161 V CA -0.463 61.969 62.300 0.221 0.000 0.841 161 V CB 0.963 32.887 31.823 0.169 0.000 1.003 161 V HN 0.574 nan 8.190 nan 0.000 0.426 162 F N 5.250 125.244 119.950 0.072 0.000 2.588 162 F HA 0.975 5.501 4.527 -0.002 0.000 0.310 162 F C -2.997 172.841 175.800 0.062 0.000 1.082 162 F CA -3.035 55.007 58.000 0.071 0.000 0.929 162 F CB 1.771 40.808 39.000 0.061 0.000 1.254 162 F HN 0.269 nan 8.300 nan 0.000 0.455 163 P HA 0.193 nan 4.420 nan 0.000 0.280 163 P C -0.999 176.404 177.300 0.172 0.000 1.272 163 P CA -0.188 62.965 63.100 0.088 0.000 0.819 163 P CB 1.354 33.118 31.700 0.107 0.000 1.122 164 D N -0.512 119.971 120.400 0.138 0.000 2.390 164 D HA -0.090 4.548 4.640 -0.002 0.000 0.236 164 D C 1.362 177.794 176.300 0.220 0.000 1.189 164 D CA -0.184 53.927 54.000 0.186 0.000 0.887 164 D CB 0.299 41.249 40.800 0.251 0.000 1.198 164 D HN 0.117 nan 8.370 nan 0.000 0.444 165 L N 2.789 124.131 121.223 0.197 0.000 2.042 165 L HA 0.016 4.354 4.340 -0.002 0.000 0.210 165 L C 2.032 179.059 176.870 0.261 0.000 1.076 165 L CA 2.537 57.494 54.840 0.196 0.000 0.749 165 L CB -1.066 41.077 42.059 0.139 0.000 0.893 165 L HN 0.640 nan 8.230 nan 0.000 0.432 166 G N -1.256 107.769 108.800 0.374 0.000 2.418 166 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.217 166 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.217 166 G C 1.538 176.547 174.900 0.182 0.000 1.158 166 G CA 0.984 46.297 45.100 0.355 0.000 0.771 166 G HN 0.342 nan 8.290 nan 0.000 0.545 167 V N 0.745 120.763 119.914 0.174 0.000 2.332 167 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 167 V C 2.924 179.100 176.094 0.138 0.000 1.055 167 V CA 2.025 64.401 62.300 0.126 0.000 1.038 167 V CB -0.470 31.418 31.823 0.107 0.000 0.651 167 V HN 0.327 nan 8.190 nan 0.000 0.450 168 R N -0.480 120.112 120.500 0.153 0.000 2.115 168 R HA -0.095 4.243 4.340 -0.002 0.000 0.230 168 R C 2.197 178.563 176.300 0.110 0.000 1.111 168 R CA 1.302 57.486 56.100 0.140 0.000 0.976 168 R CB -0.443 29.938 30.300 0.134 0.000 0.870 168 R HN 0.436 nan 8.270 nan 0.000 0.445 169 V N 0.118 120.090 119.914 0.097 0.000 2.453 169 V HA -0.261 3.857 4.120 -0.002 0.000 0.247 169 V C 2.407 178.540 176.094 0.065 0.000 1.048 169 V CA 1.394 63.722 62.300 0.046 0.000 1.049 169 V CB -0.381 31.455 31.823 0.023 0.000 0.672 169 V HN 0.437 nan 8.190 nan 0.000 0.457 170 C N -0.041 119.342 119.300 0.138 0.000 2.429 170 C HA -0.129 4.329 4.460 -0.002 0.000 0.277 170 C C 2.669 177.848 174.990 0.314 0.000 1.262 170 C CA 0.787 59.980 59.018 0.292 0.000 1.733 170 C CB -0.947 27.002 27.740 0.348 0.000 2.010 170 C HN 0.613 nan 8.230 nan 0.000 0.483 171 E N 0.867 121.195 120.200 0.214 0.000 2.085 171 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 171 E C 2.160 178.884 176.600 0.208 0.000 0.994 171 E CA 1.222 57.756 56.400 0.224 0.000 0.801 171 E CB -0.159 29.677 29.700 0.228 0.000 0.743 171 E HN 0.634 nan 8.360 nan 0.000 0.453 172 K N 0.327 120.818 120.400 0.151 0.000 2.026 172 K HA -0.120 4.199 4.320 -0.002 0.000 0.208 172 K C 2.256 178.924 176.600 0.113 0.000 1.048 172 K CA 1.432 57.789 56.287 0.118 0.000 0.929 172 K CB -0.134 32.362 32.500 -0.007 0.000 0.713 172 K HN 0.115 nan 8.250 nan 0.000 0.439 173 M N 0.270 119.903 119.600 0.056 0.000 2.080 173 M HA -0.207 4.272 4.480 -0.002 0.000 0.260 173 M C 2.453 178.821 176.300 0.115 0.000 1.068 173 M CA 1.869 57.147 55.300 -0.036 0.000 1.109 173 M CB -0.432 31.971 32.600 -0.327 0.000 1.342 173 M HN 0.235 nan 8.290 nan 0.000 0.405 174 A N -0.587 122.426 122.820 0.322 0.000 1.968 174 A HA 0.018 4.337 4.320 -0.002 0.000 0.217 174 A C 1.840 179.537 177.584 0.189 0.000 1.169 174 A CA 1.239 53.493 52.037 0.361 0.000 0.638 174 A CB -0.183 19.042 19.000 0.375 0.000 0.812 174 A HN 0.517 nan 8.150 nan 0.000 0.446 175 L N -3.269 118.049 121.223 0.158 0.000 3.217 175 L HA 0.198 4.536 4.340 -0.002 0.000 0.288 175 L C 1.708 178.617 176.870 0.064 0.000 1.202 175 L CA -0.016 54.860 54.840 0.060 0.000 1.027 175 L CB 0.174 42.243 42.059 0.018 0.000 1.427 175 L HN 0.447 nan 8.230 nan 0.000 0.600 176 Y N 1.375 121.689 120.300 0.024 0.000 2.145 176 Y HA -0.297 4.251 4.550 -0.003 0.000 0.286 176 Y C 2.222 178.151 175.900 0.048 0.000 1.145 176 Y CA 2.267 60.393 58.100 0.043 0.000 1.148 176 Y CB 0.132 38.608 38.460 0.026 0.000 0.981 176 Y HN 0.220 nan 8.280 nan 0.000 0.507 177 D N -0.545 119.907 120.400 0.087 0.000 2.144 177 D HA -0.172 4.467 4.640 -0.002 0.000 0.199 177 D C 2.192 178.435 176.300 -0.095 0.000 0.984 177 D CA 1.469 55.460 54.000 -0.016 0.000 0.834 177 D CB -0.232 40.607 40.800 0.064 0.000 0.955 177 D HN 0.278 nan 8.370 nan 0.000 0.465 178 V N 0.417 120.276 119.914 -0.091 0.000 2.261 178 V HA -0.223 3.895 4.120 -0.002 0.000 0.246 178 V C 2.719 178.688 176.094 -0.209 0.000 1.047 178 V CA 1.839 64.053 62.300 -0.142 0.000 1.015 178 V CB -0.630 31.082 31.823 -0.185 0.000 0.642 178 V HN 0.340 nan 8.190 nan 0.000 0.446 179 V N -2.601 117.170 119.914 -0.239 0.000 2.809 179 V HA -0.093 4.025 4.120 -0.002 0.000 0.256 179 V C 2.084 178.009 176.094 -0.282 0.000 1.080 179 V CA 2.104 64.247 62.300 -0.262 0.000 1.102 179 V CB -0.383 31.313 31.823 -0.212 0.000 0.705 179 V HN 0.453 nan 8.190 nan 0.000 0.475 180 S N 0.442 115.978 115.700 -0.272 0.000 2.446 180 S HA -0.014 4.455 4.470 -0.002 0.000 0.225 180 S C 1.855 176.353 174.600 -0.169 0.000 1.016 180 S CA 1.566 59.626 58.200 -0.233 0.000 0.943 180 S CB -0.042 62.955 63.200 -0.339 0.000 0.786 180 S HN 0.801 nan 8.310 nan 0.000 0.508 181 T N 1.208 115.659 114.554 -0.172 0.000 3.026 181 T HA 0.289 4.638 4.350 -0.002 0.000 0.245 181 T C 1.638 176.233 174.700 -0.175 0.000 1.004 181 T CA -0.136 61.882 62.100 -0.136 0.000 1.069 181 T CB -0.106 68.710 68.868 -0.087 0.000 1.005 181 T HN 0.178 nan 8.240 nan 0.000 0.472 182 L N 2.006 123.113 121.223 -0.192 0.000 2.056 182 L HA 0.060 4.399 4.340 -0.002 0.000 0.207 182 L C -1.028 175.674 176.870 -0.281 0.000 1.078 182 L CA 1.242 55.975 54.840 -0.178 0.000 0.749 182 L CB -0.685 41.312 42.059 -0.103 0.000 0.901 182 L HN 0.107 nan 8.230 nan 0.000 0.433 183 P HA -0.195 nan 4.420 nan 0.000 0.218 183 P C 1.282 178.131 177.300 -0.753 0.000 1.149 183 P CA 1.074 63.737 63.100 -0.728 0.000 0.817 183 P CB -0.134 30.807 31.700 -1.265 0.000 0.785 184 Q N 0.100 119.534 119.800 -0.610 0.000 2.172 184 Q HA -0.070 4.268 4.340 -0.002 0.000 0.200 184 Q C 1.919 177.796 176.000 -0.205 0.000 0.964 184 Q CA 1.294 56.922 55.803 -0.292 0.000 0.855 184 Q CB -0.658 28.007 28.738 -0.121 0.000 0.918 184 Q HN 0.076 nan 8.270 nan 0.000 0.444 185 V N 0.184 119.982 119.914 -0.194 0.000 2.307 185 V HA -0.205 3.913 4.120 -0.002 0.000 0.245 185 V C 2.552 178.565 176.094 -0.135 0.000 1.045 185 V CA 1.456 63.679 62.300 -0.129 0.000 1.024 185 V CB -0.517 31.246 31.823 -0.101 0.000 0.651 185 V HN 0.125 nan 8.190 nan 0.000 0.449 186 V N -0.608 119.196 119.914 -0.183 0.000 2.358 186 V HA -0.250 3.868 4.120 -0.002 0.000 0.246 186 V C 2.117 178.063 176.094 -0.248 0.000 1.047 186 V CA 2.360 64.552 62.300 -0.181 0.000 1.035 186 V CB -0.455 31.249 31.823 -0.198 0.000 0.658 186 V HN 0.476 nan 8.190 nan 0.000 0.452 187 M N -1.472 117.900 119.600 -0.380 0.000 2.414 187 M HA 0.349 4.828 4.480 -0.002 0.000 0.251 187 M C 1.441 177.607 176.300 -0.223 0.000 1.116 187 M CA 0.764 55.735 55.300 -0.547 0.000 1.056 187 M CB 0.387 32.486 32.600 -0.836 0.000 1.388 187 M HN 0.476 nan 8.290 nan 0.000 0.487 188 G N 1.569 110.281 108.800 -0.147 0.000 2.596 188 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.295 188 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.295 188 G C 0.782 175.639 174.900 -0.071 0.000 1.240 188 G CA 0.775 45.835 45.100 -0.066 0.000 0.985 188 G HN 0.537 nan 8.290 nan 0.000 0.555 189 S N -0.623 115.074 115.700 -0.004 0.000 2.528 189 S HA 0.045 4.514 4.470 -0.002 0.000 0.244 189 S C 2.138 176.595 174.600 -0.240 0.000 0.982 189 S CA 1.990 60.171 58.200 -0.032 0.000 0.953 189 S CB -0.089 63.242 63.200 0.219 0.000 0.754 189 S HN 0.977 nan 8.310 nan 0.000 0.529 190 S N 0.094 115.738 115.700 -0.094 0.000 2.496 190 S HA 0.144 4.613 4.470 -0.002 0.000 0.224 190 S C 0.220 174.739 174.600 -0.134 0.000 0.996 190 S CA -0.189 57.976 58.200 -0.058 0.000 0.927 190 S CB -0.348 62.951 63.200 0.165 0.000 0.774 190 S HN 0.702 nan 8.310 nan 0.000 0.524 191 Y N 2.939 123.029 120.300 -0.350 0.000 2.584 191 Y HA 0.437 4.986 4.550 -0.002 0.000 0.351 191 Y C 1.261 176.855 175.900 -0.511 0.000 1.030 191 Y CA -1.371 56.499 58.100 -0.383 0.000 1.332 191 Y CB 0.049 38.304 38.460 -0.341 0.000 1.148 191 Y HN 0.064 nan 8.280 nan 0.000 0.528 192 G N 4.489 112.807 108.800 -0.802 0.000 2.443 192 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.219 192 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.219 192 G C 1.069 175.403 174.900 -0.944 0.000 1.131 192 G CA 0.228 44.874 45.100 -0.758 0.000 0.775 192 G HN 0.636 nan 8.290 nan 0.000 0.547 193 F N 1.226 120.404 119.950 -1.287 0.000 2.699 193 F HA 0.044 4.569 4.527 -0.003 0.000 0.298 193 F C 2.815 178.286 175.800 -0.549 0.000 1.154 193 F CA 0.832 58.148 58.000 -1.140 0.000 1.457 193 F CB -0.053 38.232 39.000 -1.191 0.000 1.106 193 F HN 0.382 nan 8.300 nan 0.000 0.585 194 Q N -0.863 118.632 119.800 -0.509 0.000 2.451 194 Q HA -0.072 4.267 4.340 -0.002 0.000 0.206 194 Q C -0.596 175.311 176.000 -0.155 0.000 0.947 194 Q CA 0.715 56.363 55.803 -0.258 0.000 0.937 194 Q CB -0.239 28.281 28.738 -0.363 0.000 1.025 194 Q HN 0.257 nan 8.270 nan 0.000 0.511 195 Y N 1.681 122.006 120.300 0.043 0.000 2.361 195 Y HA 0.328 4.876 4.550 -0.002 0.000 0.332 195 Y C 0.588 176.499 175.900 0.017 0.000 1.101 195 Y CA -1.603 56.497 58.100 0.000 0.000 1.137 195 Y CB 1.520 39.924 38.460 -0.093 0.000 1.207 195 Y HN 0.102 nan 8.280 nan 0.000 0.463 196 S N 2.202 117.811 115.700 -0.151 0.000 2.608 196 S HA 0.223 4.692 4.470 -0.002 0.000 0.261 196 S C -2.039 172.322 174.600 -0.398 0.000 1.314 196 S CA -1.049 56.643 58.200 -0.847 0.000 0.992 196 S CB 1.085 63.704 63.200 -0.968 0.000 0.935 196 S HN 0.432 nan 8.310 nan 0.000 0.564 197 P HA 0.039 nan 4.420 nan 0.000 0.219 197 P C 1.550 178.768 177.300 -0.136 0.000 1.146 197 P CA 1.440 64.427 63.100 -0.187 0.000 0.808 197 P CB -0.434 31.167 31.700 -0.166 0.000 0.779 198 G N -0.292 108.381 108.800 -0.213 0.000 2.394 198 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.215 198 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.215 198 G C 1.512 176.334 174.900 -0.130 0.000 1.165 198 G CA 0.375 45.395 45.100 -0.133 0.000 0.784 198 G HN 0.273 nan 8.290 nan 0.000 0.535 199 Q N -0.382 119.324 119.800 -0.157 0.000 2.119 199 Q HA -0.009 4.329 4.340 -0.002 0.000 0.201 199 Q C 2.562 178.354 176.000 -0.346 0.000 0.972 199 Q CA 0.944 56.654 55.803 -0.155 0.000 0.847 199 Q CB -0.136 28.604 28.738 0.004 0.000 0.903 199 Q HN 0.436 nan 8.270 nan 0.000 0.433 200 R N 0.365 120.718 120.500 -0.244 0.000 2.096 200 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 200 R C 2.015 178.223 176.300 -0.154 0.000 1.127 200 R CA 1.002 56.952 56.100 -0.250 0.000 0.968 200 R CB -0.055 30.226 30.300 -0.032 0.000 0.861 200 R HN 0.105 nan 8.270 nan 0.000 0.440 201 V N 1.154 121.000 119.914 -0.113 0.000 2.307 201 V HA -0.214 3.904 4.120 -0.002 0.000 0.245 201 V C 2.275 178.294 176.094 -0.125 0.000 1.045 201 V CA 2.148 64.394 62.300 -0.089 0.000 1.024 201 V CB -0.456 31.350 31.823 -0.030 0.000 0.651 201 V HN 0.469 nan 8.190 nan 0.000 0.449 202 E N -0.766 119.361 120.200 -0.121 0.000 2.160 202 E HA -0.267 4.081 4.350 -0.002 0.000 0.195 202 E C 2.038 178.556 176.600 -0.136 0.000 0.991 202 E CA 1.524 57.852 56.400 -0.121 0.000 0.810 202 E CB -0.136 29.510 29.700 -0.091 0.000 0.742 202 E HN 0.599 nan 8.360 nan 0.000 0.466 203 F N 0.801 120.547 119.950 -0.340 0.000 2.098 203 F HA -0.078 4.448 4.527 -0.002 0.000 0.294 203 F C 1.866 177.548 175.800 -0.197 0.000 1.107 203 F CA 1.139 58.941 58.000 -0.331 0.000 1.234 203 F CB -0.213 38.428 39.000 -0.600 0.000 1.002 203 F HN -0.037 nan 8.300 nan 0.000 0.472 204 L N -0.429 120.711 121.223 -0.139 0.000 1.989 204 L HA -0.250 4.088 4.340 -0.002 0.000 0.211 204 L C 2.373 179.116 176.870 -0.212 0.000 1.071 204 L CA 1.349 56.082 54.840 -0.179 0.000 0.749 204 L CB -1.004 40.999 42.059 -0.094 0.000 0.890 204 L HN 0.029 nan 8.230 nan 0.000 0.431 205 V N -0.013 119.752 119.914 -0.248 0.000 2.287 205 V HA -0.286 3.832 4.120 -0.002 0.000 0.248 205 V C 2.218 178.202 176.094 -0.184 0.000 1.053 205 V CA 2.001 64.132 62.300 -0.283 0.000 1.027 205 V CB -0.762 30.768 31.823 -0.488 0.000 0.646 205 V HN 0.474 nan 8.190 nan 0.000 0.447 206 N N 0.041 118.612 118.700 -0.215 0.000 2.166 206 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 206 N C 1.915 177.295 175.510 -0.218 0.000 1.019 206 N CA 1.897 54.834 53.050 -0.188 0.000 0.856 206 N CB -0.609 37.771 38.487 -0.178 0.000 0.993 206 N HN 0.475 nan 8.380 nan 0.000 0.426 207 T N 0.191 114.535 114.554 -0.350 0.000 2.777 207 T HA -0.122 4.226 4.350 -0.002 0.000 0.266 207 T C 1.494 176.104 174.700 -0.149 0.000 1.040 207 T CA 0.579 62.467 62.100 -0.353 0.000 1.141 207 T CB -0.183 68.323 68.868 -0.602 0.000 0.868 207 T HN 0.424 nan 8.240 nan 0.000 0.444 208 W N 2.193 123.335 121.300 -0.264 0.000 2.358 208 W HA -0.043 4.616 4.660 -0.003 0.000 0.303 208 W C 1.623 178.055 176.519 -0.145 0.000 1.208 208 W CA 1.079 58.313 57.345 -0.185 0.000 1.274 208 W CB -0.129 29.219 29.460 -0.186 0.000 1.138 208 W HN 0.233 nan 8.180 nan 0.000 0.515 209 K N 0.258 120.668 120.400 0.017 0.000 2.432 209 K HA -0.083 4.235 4.320 -0.002 0.000 0.196 209 K C 2.201 178.742 176.600 -0.099 0.000 1.038 209 K CA 1.204 57.470 56.287 -0.035 0.000 0.986 209 K CB 0.026 32.523 32.500 -0.005 0.000 0.782 209 K HN 0.047 nan 8.250 nan 0.000 0.485 210 S N 0.388 116.012 115.700 -0.126 0.000 2.425 210 S HA 0.015 4.484 4.470 -0.002 0.000 0.225 210 S C 0.688 175.206 174.600 -0.137 0.000 1.024 210 S CA 0.180 58.310 58.200 -0.118 0.000 0.951 210 S CB 0.044 63.174 63.200 -0.116 0.000 0.796 210 S HN -0.058 nan 8.310 nan 0.000 0.498 211 K N 2.194 122.474 120.400 -0.199 0.000 2.382 211 K HA 0.168 4.487 4.320 -0.002 0.000 0.275 211 K C 1.078 177.562 176.600 -0.195 0.000 1.009 211 K CA -0.085 56.072 56.287 -0.216 0.000 0.970 211 K CB 0.880 33.188 32.500 -0.319 0.000 0.934 211 K HN 0.160 nan 8.250 nan 0.000 0.479 212 K N 2.189 122.504 120.400 -0.141 0.000 1.978 212 K HA -0.164 4.155 4.320 -0.002 0.000 0.214 212 K C 1.033 177.553 176.600 -0.134 0.000 1.049 212 K CA 1.941 58.161 56.287 -0.111 0.000 0.939 212 K CB -0.714 31.739 32.500 -0.078 0.000 0.721 212 K HN 0.857 nan 8.250 nan 0.000 0.441 213 N N 1.959 120.573 118.700 -0.143 0.000 2.696 213 N HA 0.355 5.094 4.740 -0.002 0.000 0.246 213 N C -2.791 172.590 175.510 -0.216 0.000 1.057 213 N CA -1.596 51.368 53.050 -0.143 0.000 0.867 213 N CB 1.053 39.496 38.487 -0.073 0.000 1.141 213 N HN 0.339 nan 8.380 nan 0.000 0.517 214 P HA 0.214 nan 4.420 nan 0.000 0.271 214 P C -0.580 176.392 177.300 -0.547 0.000 1.216 214 P CA -0.183 62.447 63.100 -0.785 0.000 0.776 214 P CB 1.239 31.818 31.700 -1.869 0.000 0.881 215 M N 2.227 121.587 119.600 -0.400 0.000 2.457 215 M HA 0.648 5.127 4.480 -0.002 0.000 0.300 215 M C -1.034 175.226 176.300 -0.067 0.000 1.141 215 M CA -0.364 54.797 55.300 -0.232 0.000 0.901 215 M CB 2.619 35.141 32.600 -0.131 0.000 1.687 215 M HN 0.556 nan 8.290 nan 0.000 0.449 216 G N 3.578 112.433 108.800 0.090 0.000 2.612 216 G HA2 0.819 4.777 3.960 -0.002 0.000 0.298 216 G HA3 0.819 4.777 3.960 -0.002 0.000 0.298 216 G C -1.973 173.024 174.900 0.162 0.000 1.336 216 G CA -0.573 44.629 45.100 0.169 0.000 0.953 216 G HN 0.791 nan 8.290 nan 0.000 0.482 217 F N -0.164 119.757 119.950 -0.049 0.000 2.678 217 F HA 0.788 5.314 4.527 -0.003 0.000 0.308 217 F C -0.367 175.427 175.800 -0.010 0.000 1.118 217 F CA -1.428 56.542 58.000 -0.050 0.000 0.959 217 F CB 1.492 40.442 39.000 -0.084 0.000 1.305 217 F HN 0.631 nan 8.300 nan 0.000 0.443 218 S N 1.635 117.394 115.700 0.099 0.000 2.509 218 S HA 0.617 5.086 4.470 -0.002 0.000 0.297 218 S C -1.566 173.202 174.600 0.280 0.000 1.118 218 S CA -0.586 57.647 58.200 0.056 0.000 1.074 218 S CB 1.545 64.771 63.200 0.044 0.000 1.038 218 S HN 0.880 nan 8.310 nan 0.000 0.498 219 Y N 1.777 122.166 120.300 0.148 0.000 2.334 219 Y HA 0.447 4.996 4.550 -0.002 0.000 0.336 219 Y C -0.791 175.234 175.900 0.208 0.000 0.960 219 Y CA -0.862 57.412 58.100 0.290 0.000 1.164 219 Y CB 1.227 39.975 38.460 0.480 0.000 1.155 219 Y HN 0.865 nan 8.280 nan 0.000 0.478 220 D N 4.500 124.730 120.400 -0.283 0.000 2.396 220 D HA 0.209 4.848 4.640 -0.002 0.000 0.225 220 D C -0.765 175.346 176.300 -0.315 0.000 1.121 220 D CA -0.130 53.758 54.000 -0.186 0.000 0.853 220 D CB 0.869 41.612 40.800 -0.095 0.000 1.043 220 D HN 0.481 nan 8.370 nan 0.000 0.500 221 T N 2.826 117.359 114.554 -0.035 0.000 2.814 221 T HA 0.097 4.445 4.350 -0.002 0.000 0.297 221 T C 0.274 175.048 174.700 0.123 0.000 0.956 221 T CA -0.540 61.638 62.100 0.131 0.000 1.123 221 T CB 0.650 69.832 68.868 0.523 0.000 0.902 221 T HN 0.202 nan 8.240 nan 0.000 0.528 222 R N 2.634 123.168 120.500 0.057 0.000 2.404 222 R HA 0.111 4.449 4.340 -0.002 0.000 0.315 222 R C 0.339 176.723 176.300 0.140 0.000 1.032 222 R CA -0.351 55.780 56.100 0.052 0.000 0.992 222 R CB -2.129 28.148 30.300 -0.038 0.000 0.959 222 R HN 1.031 nan 8.270 nan 0.000 0.428 223 C N 5.360 124.781 119.300 0.202 0.000 3.690 223 C HA -0.169 4.290 4.460 -0.002 0.000 0.295 223 C C 1.410 176.607 174.990 0.346 0.000 1.283 223 C CA 0.387 59.583 59.018 0.297 0.000 2.212 223 C CB -3.278 24.705 27.740 0.406 0.000 1.407 223 C HN 1.030 nan 8.230 nan 0.000 0.595 224 F N 1.776 121.842 119.950 0.193 0.000 2.120 224 F HA -0.156 4.370 4.527 -0.002 0.000 0.300 224 F C 1.864 177.777 175.800 0.189 0.000 1.095 224 F CA 2.406 60.520 58.000 0.189 0.000 1.249 224 F CB 0.001 39.098 39.000 0.163 0.000 0.995 224 F HN 0.463 nan 8.300 nan 0.000 0.480 225 D N -0.503 120.141 120.400 0.406 0.000 2.149 225 D HA -0.157 4.481 4.640 -0.002 0.000 0.198 225 D C 2.418 178.797 176.300 0.131 0.000 0.990 225 D CA 1.641 55.810 54.000 0.282 0.000 0.839 225 D CB -0.442 40.523 40.800 0.276 0.000 0.948 225 D HN 0.219 nan 8.370 nan 0.000 0.460 226 S N -0.736 115.062 115.700 0.164 0.000 2.481 226 S HA -0.080 4.388 4.470 -0.002 0.000 0.231 226 S C 1.936 176.521 174.600 -0.025 0.000 0.996 226 S CA 1.189 59.392 58.200 0.005 0.000 0.942 226 S CB -0.160 63.042 63.200 0.004 0.000 0.768 226 S HN 0.509 nan 8.310 nan 0.000 0.520 227 T N -0.617 114.007 114.554 0.116 0.000 3.088 227 T HA 0.130 4.478 4.350 -0.002 0.000 0.259 227 T C 0.583 175.223 174.700 -0.100 0.000 1.122 227 T CA 0.029 62.174 62.100 0.074 0.000 1.095 227 T CB -0.361 68.484 68.868 -0.039 0.000 0.930 227 T HN 0.033 nan 8.240 nan 0.000 0.508 228 V N 4.160 123.986 119.914 -0.148 0.000 2.415 228 V HA 0.311 4.429 4.120 -0.002 0.000 0.267 228 V C 1.114 177.164 176.094 -0.072 0.000 1.042 228 V CA -0.360 61.870 62.300 -0.117 0.000 1.000 228 V CB -0.158 31.637 31.823 -0.047 0.000 1.015 228 V HN 0.696 nan 8.190 nan 0.000 0.478 229 T N 0.777 115.299 114.554 -0.053 0.000 2.862 229 T HA 0.306 4.655 4.350 -0.002 0.000 0.276 229 T C 1.057 175.747 174.700 -0.017 0.000 0.974 229 T CA -0.371 61.705 62.100 -0.040 0.000 0.966 229 T CB 1.508 70.349 68.868 -0.045 0.000 1.072 229 T HN 0.649 nan 8.240 nan 0.000 0.538 230 E N 0.374 120.573 120.200 -0.002 0.000 2.085 230 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 230 E C 1.980 178.588 176.600 0.014 0.000 0.994 230 E CA 1.617 58.026 56.400 0.015 0.000 0.801 230 E CB -0.225 29.494 29.700 0.031 0.000 0.743 230 E HN 0.763 nan 8.360 nan 0.000 0.453 231 N N 0.737 119.439 118.700 0.003 0.000 2.061 231 N HA -0.211 4.527 4.740 -0.002 0.000 0.193 231 N C 1.459 176.980 175.510 0.019 0.000 1.030 231 N CA 2.178 55.230 53.050 0.003 0.000 0.856 231 N CB -0.153 38.318 38.487 -0.027 0.000 1.023 231 N HN 0.130 nan 8.380 nan 0.000 0.424 232 D N -0.050 120.360 120.400 0.017 0.000 2.133 232 D HA -0.144 4.494 4.640 -0.002 0.000 0.195 232 D C 1.957 178.267 176.300 0.015 0.000 0.997 232 D CA 1.110 55.131 54.000 0.035 0.000 0.840 232 D CB -0.269 40.546 40.800 0.024 0.000 0.947 232 D HN 0.477 nan 8.370 nan 0.000 0.452 233 I N 0.404 120.984 120.570 0.016 0.000 2.353 233 I HA -0.144 4.025 4.170 -0.002 0.000 0.248 233 I C 2.463 178.580 176.117 0.000 0.000 1.119 233 I CA 0.686 62.000 61.300 0.023 0.000 1.417 233 I CB -0.020 38.019 38.000 0.065 0.000 1.078 233 I HN -0.123 nan 8.210 nan 0.000 0.421 234 R N 0.141 120.643 120.500 0.004 0.000 2.075 234 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 234 R C 2.330 178.599 176.300 -0.053 0.000 1.126 234 R CA 1.103 57.197 56.100 -0.010 0.000 0.963 234 R CB -0.518 29.785 30.300 0.005 0.000 0.858 234 R HN 0.186 nan 8.270 nan 0.000 0.435 235 V N 1.502 121.391 119.914 -0.043 0.000 2.332 235 V HA -0.265 3.853 4.120 -0.002 0.000 0.248 235 V C 2.016 178.005 176.094 -0.175 0.000 1.055 235 V CA 1.870 64.130 62.300 -0.065 0.000 1.038 235 V CB -0.430 31.395 31.823 0.004 0.000 0.651 235 V HN 0.345 nan 8.190 nan 0.000 0.450 236 E N -0.418 119.644 120.200 -0.231 0.000 2.058 236 E HA -0.271 4.078 4.350 -0.002 0.000 0.194 236 E C 2.405 178.424 176.600 -0.968 0.000 0.997 236 E CA 1.552 57.644 56.400 -0.514 0.000 0.801 236 E CB -0.193 29.282 29.700 -0.375 0.000 0.746 236 E HN 0.579 nan 8.360 nan 0.000 0.450 237 E N 0.337 120.205 120.200 -0.554 0.000 2.077 237 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 237 E C 2.163 178.643 176.600 -0.200 0.000 0.989 237 E CA 1.519 57.724 56.400 -0.325 0.000 0.800 237 E CB -0.014 29.673 29.700 -0.021 0.000 0.746 237 E HN 0.240 nan 8.360 nan 0.000 0.452 238 S N 0.337 115.940 115.700 -0.162 0.000 2.382 238 S HA -0.138 4.330 4.470 -0.002 0.000 0.228 238 S C 2.134 176.677 174.600 -0.095 0.000 1.027 238 S CA 0.992 59.139 58.200 -0.088 0.000 0.991 238 S CB -0.578 62.584 63.200 -0.064 0.000 0.823 238 S HN 0.279 nan 8.310 nan 0.000 0.469 239 I N 0.385 120.848 120.570 -0.179 0.000 2.179 239 I HA -0.165 4.003 4.170 -0.002 0.000 0.242 239 I C 2.376 178.488 176.117 -0.008 0.000 1.088 239 I CA 1.480 62.705 61.300 -0.125 0.000 1.357 239 I CB -0.607 37.296 38.000 -0.162 0.000 1.051 239 I HN 0.236 nan 8.210 nan 0.000 0.409 240 Y N 0.962 121.255 120.300 -0.012 0.000 2.207 240 Y HA -0.222 4.327 4.550 -0.002 0.000 0.287 240 Y C 2.620 178.522 175.900 0.004 0.000 1.156 240 Y CA 0.650 58.746 58.100 -0.006 0.000 1.182 240 Y CB -1.157 37.311 38.460 0.014 0.000 0.979 240 Y HN 0.269 nan 8.280 nan 0.000 0.521 241 Q N -1.227 118.655 119.800 0.136 0.000 2.436 241 Q HA -0.087 4.251 4.340 -0.002 0.000 0.209 241 Q C 2.302 178.333 176.000 0.051 0.000 0.965 241 Q CA 0.824 56.678 55.803 0.084 0.000 0.910 241 Q CB -0.723 28.048 28.738 0.055 0.000 0.980 241 Q HN 0.523 nan 8.270 nan 0.000 0.491 242 C N 0.360 119.684 119.300 0.040 0.000 2.432 242 C HA -0.058 4.401 4.460 -0.002 0.000 0.280 242 C C 1.642 176.648 174.990 0.027 0.000 1.353 242 C CA -0.592 58.440 59.018 0.022 0.000 1.766 242 C CB -0.747 26.997 27.740 0.008 0.000 1.924 242 C HN 0.416 nan 8.230 nan 0.000 0.509 243 C N 1.769 121.094 119.300 0.042 0.000 2.700 243 C HA 0.116 4.574 4.460 -0.002 0.000 0.397 243 C C 0.595 175.604 174.990 0.031 0.000 1.301 243 C CA -0.229 58.809 59.018 0.033 0.000 2.219 243 C CB -0.210 27.555 27.740 0.041 0.000 2.699 243 C HN 0.500 nan 8.230 nan 0.000 0.669 244 D N 1.739 122.153 120.400 0.023 0.000 2.352 244 D HA 0.440 5.079 4.640 -0.002 0.000 0.245 244 D C -0.669 175.650 176.300 0.031 0.000 1.224 244 D CA 0.291 54.305 54.000 0.024 0.000 0.879 244 D CB 0.105 40.916 40.800 0.017 0.000 1.057 244 D HN 0.389 nan 8.370 nan 0.000 0.491 245 L N 1.923 123.170 121.223 0.039 0.000 2.333 245 L HA 0.628 4.967 4.340 -0.002 0.000 0.263 245 L C 0.463 177.364 176.870 0.052 0.000 1.014 245 L CA -1.452 53.418 54.840 0.050 0.000 0.820 245 L CB 1.729 43.825 42.059 0.062 0.000 1.352 245 L HN 0.297 nan 8.230 nan 0.000 0.421 246 A N 1.644 124.501 122.820 0.062 0.000 2.511 246 A HA 0.281 4.600 4.320 -0.002 0.000 0.242 246 A C -1.748 175.879 177.584 0.072 0.000 1.069 246 A CA -0.768 51.310 52.037 0.067 0.000 0.763 246 A CB -0.205 18.845 19.000 0.084 0.000 1.001 246 A HN 0.630 nan 8.150 nan 0.000 0.498 247 P HA -0.209 nan 4.420 nan 0.000 0.216 247 P C 1.317 178.652 177.300 0.058 0.000 1.150 247 P CA 1.694 64.823 63.100 0.049 0.000 0.843 247 P CB 0.205 31.929 31.700 0.039 0.000 0.787 248 E N -0.612 119.643 120.200 0.092 0.000 2.118 248 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 248 E C 1.918 178.603 176.600 0.142 0.000 0.992 248 E CA 1.220 57.700 56.400 0.133 0.000 0.804 248 E CB -0.432 29.414 29.700 0.244 0.000 0.741 248 E HN 0.104 nan 8.360 nan 0.000 0.458 249 A N 0.895 123.820 122.820 0.174 0.000 1.968 249 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 249 A C 2.054 179.691 177.584 0.088 0.000 1.169 249 A CA 0.945 53.087 52.037 0.175 0.000 0.638 249 A CB -0.282 18.821 19.000 0.172 0.000 0.812 249 A HN 0.140 nan 8.150 nan 0.000 0.446 250 R N -1.039 119.500 120.500 0.064 0.000 2.092 250 R HA -0.153 4.186 4.340 -0.002 0.000 0.231 250 R C 2.424 178.730 176.300 0.010 0.000 1.119 250 R CA 1.624 57.752 56.100 0.046 0.000 0.970 250 R CB -0.192 30.131 30.300 0.040 0.000 0.864 250 R HN 0.642 nan 8.270 nan 0.000 0.440 251 Q N 0.616 120.402 119.800 -0.023 0.000 2.083 251 Q HA -0.015 4.324 4.340 -0.002 0.000 0.198 251 Q C 1.939 177.850 176.000 -0.147 0.000 0.969 251 Q CA 1.697 57.454 55.803 -0.076 0.000 0.838 251 Q CB -0.128 28.558 28.738 -0.087 0.000 0.900 251 Q HN 0.294 nan 8.270 nan 0.000 0.436 252 A N 0.340 123.028 122.820 -0.220 0.000 1.908 252 A HA -0.157 4.161 4.320 -0.002 0.000 0.218 252 A C 2.077 179.572 177.584 -0.148 0.000 1.181 252 A CA 1.608 53.436 52.037 -0.349 0.000 0.627 252 A CB -0.754 17.893 19.000 -0.589 0.000 0.818 252 A HN 0.493 nan 8.150 nan 0.000 0.445 253 I N -0.685 119.873 120.570 -0.019 0.000 2.353 253 I HA -0.212 3.956 4.170 -0.002 0.000 0.248 253 I C 2.485 178.649 176.117 0.078 0.000 1.119 253 I CA 1.648 63.002 61.300 0.090 0.000 1.417 253 I CB -0.220 37.876 38.000 0.161 0.000 1.078 253 I HN 0.399 nan 8.210 nan 0.000 0.421 254 K N 0.715 121.130 120.400 0.024 0.000 2.026 254 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 254 K C 2.363 178.941 176.600 -0.035 0.000 1.048 254 K CA 1.876 58.168 56.287 0.009 0.000 0.929 254 K CB -0.129 32.366 32.500 -0.008 0.000 0.713 254 K HN 0.094 nan 8.250 nan 0.000 0.439 255 S N 0.751 116.398 115.700 -0.089 0.000 2.348 255 S HA -0.092 4.377 4.470 -0.002 0.000 0.221 255 S C 1.979 176.482 174.600 -0.162 0.000 1.033 255 S CA 1.264 59.388 58.200 -0.127 0.000 1.010 255 S CB -0.319 62.774 63.200 -0.178 0.000 0.891 255 S HN 0.366 nan 8.310 nan 0.000 0.442 256 L N 0.816 121.910 121.223 -0.214 0.000 2.079 256 L HA -0.135 4.203 4.340 -0.002 0.000 0.210 256 L C 2.689 179.251 176.870 -0.513 0.000 1.081 256 L CA 1.575 56.167 54.840 -0.413 0.000 0.752 256 L CB -0.983 40.795 42.059 -0.470 0.000 0.896 256 L HN 0.366 nan 8.230 nan 0.000 0.433 257 T N -1.263 113.198 114.554 -0.154 0.000 2.737 257 T HA -0.141 4.208 4.350 -0.002 0.000 0.265 257 T C 1.804 176.507 174.700 0.005 0.000 1.038 257 T CA 1.070 63.209 62.100 0.064 0.000 1.144 257 T CB -0.093 68.874 68.868 0.164 0.000 0.866 257 T HN 0.265 nan 8.240 nan 0.000 0.434 258 E N 1.233 121.416 120.200 -0.028 0.000 2.072 258 E HA -0.029 4.319 4.350 -0.002 0.000 0.191 258 E C 2.391 178.969 176.600 -0.035 0.000 0.985 258 E CA 1.067 57.455 56.400 -0.021 0.000 0.801 258 E CB -0.129 29.555 29.700 -0.026 0.000 0.750 258 E HN 0.474 nan 8.360 nan 0.000 0.452 259 R N -0.622 119.828 120.500 -0.083 0.000 2.189 259 R HA 0.104 4.443 4.340 -0.002 0.000 0.203 259 R C 1.963 178.201 176.300 -0.104 0.000 1.012 259 R CA 0.312 56.364 56.100 -0.080 0.000 1.015 259 R CB 0.192 30.435 30.300 -0.095 0.000 0.938 259 R HN 0.045 nan 8.270 nan 0.000 0.472 260 L N -1.788 119.327 121.223 -0.180 0.000 2.614 260 L HA 0.187 4.526 4.340 -0.002 0.000 0.185 260 L C 1.369 178.207 176.870 -0.055 0.000 1.098 260 L CA 0.945 55.674 54.840 -0.185 0.000 0.852 260 L CB -0.256 41.606 42.059 -0.328 0.000 1.213 260 L HN -0.113 nan 8.230 nan 0.000 0.491 261 Y N 0.038 120.352 120.300 0.024 0.000 2.263 261 Y HA 0.014 4.562 4.550 -0.003 0.000 0.292 261 Y C 2.519 178.426 175.900 0.013 0.000 1.130 261 Y CA 1.142 59.264 58.100 0.037 0.000 1.179 261 Y CB -0.784 37.722 38.460 0.077 0.000 0.998 261 Y HN 0.117 nan 8.280 nan 0.000 0.532 262 I N -0.987 119.668 120.570 0.142 0.000 2.394 262 I HA -0.013 4.155 4.170 -0.002 0.000 0.251 262 I C 1.181 177.310 176.117 0.021 0.000 1.136 262 I CA 1.259 62.602 61.300 0.073 0.000 1.425 262 I CB -0.219 37.816 38.000 0.058 0.000 1.079 262 I HN 0.291 nan 8.210 nan 0.000 0.425 263 G N -1.071 107.722 108.800 -0.013 0.000 2.313 263 G HA2 0.492 4.450 3.960 -0.002 0.000 0.296 263 G HA3 0.492 4.450 3.960 -0.002 0.000 0.296 263 G C -1.046 173.704 174.900 -0.251 0.000 1.356 263 G CA -0.118 44.908 45.100 -0.122 0.000 0.833 263 G HN 0.382 nan 8.290 nan 0.000 0.552 264 G N -0.884 107.486 108.800 -0.717 0.000 2.321 264 G HA2 0.676 4.634 3.960 -0.002 0.000 0.298 264 G HA3 0.676 4.634 3.960 -0.002 0.000 0.298 264 G C -3.433 170.824 174.900 -1.072 0.000 1.385 264 G CA 0.036 44.653 45.100 -0.806 0.000 0.856 264 G HN 0.759 nan 8.290 nan 0.000 0.584 265 P HA 0.373 nan 4.420 nan 0.000 0.269 265 P C -0.452 176.758 177.300 -0.150 0.000 1.209 265 P CA -0.019 62.965 63.100 -0.194 0.000 0.776 265 P CB 1.020 32.737 31.700 0.027 0.000 0.876 266 L N 2.307 123.496 121.223 -0.057 0.000 2.305 266 L HA 0.422 4.761 4.340 -0.002 0.000 0.284 266 L C 0.418 177.301 176.870 0.022 0.000 1.013 266 L CA -0.243 54.594 54.840 -0.005 0.000 0.819 266 L CB 1.681 43.790 42.059 0.084 0.000 1.227 266 L HN 0.278 nan 8.230 nan 0.000 0.417 267 T N 1.535 116.077 114.554 -0.021 0.000 2.807 267 T HA 0.331 4.679 4.350 -0.002 0.000 0.279 267 T C -0.208 174.473 174.700 -0.032 0.000 0.993 267 T CA -0.826 61.259 62.100 -0.024 0.000 0.970 267 T CB 1.491 70.325 68.868 -0.056 0.000 0.950 267 T HN 0.634 nan 8.240 nan 0.000 0.441 268 N N 0.691 119.387 118.700 -0.006 0.000 2.379 268 N HA 0.138 4.876 4.740 -0.002 0.000 0.260 268 N C 1.398 176.896 175.510 -0.019 0.000 1.254 268 N CA -0.408 52.638 53.050 -0.006 0.000 0.958 268 N CB 0.183 38.676 38.487 0.010 0.000 1.208 268 N HN 0.440 nan 8.380 nan 0.000 0.532 269 S N -1.790 113.908 115.700 -0.004 0.000 2.465 269 S HA -0.153 4.316 4.470 -0.002 0.000 0.241 269 S C 1.092 175.687 174.600 -0.009 0.000 1.000 269 S CA 0.641 58.841 58.200 -0.000 0.000 0.964 269 S CB -0.410 62.803 63.200 0.022 0.000 0.763 269 S HN 0.489 nan 8.310 nan 0.000 0.512 270 K N 0.440 120.835 120.400 -0.008 0.000 2.387 270 K HA 0.486 4.804 4.320 -0.002 0.000 0.198 270 K C 1.413 178.004 176.600 -0.014 0.000 1.022 270 K CA 0.380 56.662 56.287 -0.009 0.000 1.128 270 K CB -0.463 32.036 32.500 -0.002 0.000 0.853 270 K HN 0.842 nan 8.250 nan 0.000 0.523 271 G N 1.234 110.021 108.800 -0.022 0.000 2.162 271 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.260 271 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.260 271 G C -0.032 174.862 174.900 -0.010 0.000 0.976 271 G CA 0.365 45.450 45.100 -0.026 0.000 0.655 271 G HN 0.542 nan 8.290 nan 0.000 0.533 272 Q N 0.177 119.977 119.800 0.000 0.000 2.299 272 Q HA 0.277 4.615 4.340 -0.002 0.000 0.246 272 Q C 0.431 176.447 176.000 0.026 0.000 0.935 272 Q CA -0.476 55.336 55.803 0.015 0.000 0.887 272 Q CB 0.765 29.515 28.738 0.020 0.000 1.223 272 Q HN 0.385 nan 8.270 nan 0.000 0.439 273 N N 1.511 120.234 118.700 0.039 0.000 2.420 273 N HA 0.006 4.744 4.740 -0.002 0.000 0.262 273 N C -0.243 175.322 175.510 0.092 0.000 1.144 273 N CA -0.312 52.773 53.050 0.059 0.000 0.952 273 N CB 0.615 39.138 38.487 0.060 0.000 1.081 273 N HN 0.609 nan 8.380 nan 0.000 0.480 274 C N 2.852 122.227 119.300 0.124 0.000 2.551 274 C HA 0.375 4.834 4.460 -0.002 0.000 0.277 274 C C 1.293 176.470 174.990 0.313 0.000 1.349 274 C CA 0.618 59.763 59.018 0.213 0.000 1.750 274 C CB -0.946 26.935 27.740 0.235 0.000 2.058 274 C HN 0.952 nan 8.230 nan 0.000 0.518 275 G N -1.581 107.333 108.800 0.191 0.000 2.373 275 G HA2 0.260 4.219 3.960 -0.002 0.000 0.250 275 G HA3 0.260 4.219 3.960 -0.002 0.000 0.250 275 G C -2.069 172.877 174.900 0.077 0.000 1.304 275 G CA -0.407 44.760 45.100 0.112 0.000 0.948 275 G HN 0.049 nan 8.290 nan 0.000 0.474 276 Y N 0.808 120.995 120.300 -0.188 0.000 2.433 276 Y HA 0.736 5.285 4.550 -0.002 0.000 0.337 276 Y C 0.052 175.823 175.900 -0.215 0.000 1.026 276 Y CA -0.834 57.174 58.100 -0.155 0.000 1.037 276 Y CB 1.912 40.291 38.460 -0.134 0.000 1.245 276 Y HN 0.685 nan 8.280 nan 0.000 0.443 277 R N 5.225 125.483 120.500 -0.403 0.000 2.312 277 R HA 0.508 4.846 4.340 -0.002 0.000 0.311 277 R C -0.647 175.461 176.300 -0.319 0.000 1.004 277 R CA -0.517 55.350 56.100 -0.389 0.000 0.902 277 R CB 0.754 30.900 30.300 -0.257 0.000 1.073 277 R HN 0.882 nan 8.270 nan 0.000 0.457 278 R N 3.694 123.992 120.500 -0.336 0.000 2.690 278 R HA 0.210 4.549 4.340 -0.002 0.000 0.419 278 R C -0.480 175.683 176.300 -0.229 0.000 1.090 278 R CA -0.318 55.676 56.100 -0.177 0.000 1.064 278 R CB 0.366 30.611 30.300 -0.090 0.000 1.391 278 R HN 0.766 nan 8.270 nan 0.000 0.586 279 C N -1.774 117.348 119.300 -0.297 0.000 3.321 279 C HA 0.610 5.068 4.460 -0.002 0.000 0.363 279 C C -0.261 174.664 174.990 -0.107 0.000 1.705 279 C CA -1.495 57.389 59.018 -0.224 0.000 1.298 279 C CB 1.330 28.864 27.740 -0.343 0.000 2.086 279 C HN 0.400 nan 8.230 nan 0.000 0.438 280 R N 1.248 121.734 120.500 -0.023 0.000 2.522 280 R HA 0.485 4.824 4.340 -0.002 0.000 0.284 280 R C 0.139 176.495 176.300 0.093 0.000 1.032 280 R CA 0.969 57.107 56.100 0.063 0.000 1.049 280 R CB -0.063 30.311 30.300 0.123 0.000 0.956 280 R HN 1.214 nan 8.270 nan 0.000 0.422 281 A N 3.511 126.399 122.820 0.115 0.000 2.401 281 A HA 0.232 4.550 4.320 -0.002 0.000 0.259 281 A C 0.817 178.499 177.584 0.163 0.000 1.103 281 A CA 0.054 52.181 52.037 0.149 0.000 0.789 281 A CB 0.481 19.575 19.000 0.158 0.000 1.035 281 A HN 0.998 nan 8.150 nan 0.000 0.491 282 S N 1.785 117.594 115.700 0.181 0.000 2.528 282 S HA 0.136 4.605 4.470 -0.002 0.000 0.219 282 S C 1.052 175.746 174.600 0.156 0.000 0.985 282 S CA 0.557 58.857 58.200 0.168 0.000 0.914 282 S CB 0.197 63.503 63.200 0.176 0.000 0.776 282 S HN 1.220 nan 8.310 nan 0.000 0.526 283 G N 1.969 110.884 108.800 0.191 0.000 4.433 283 G HA2 0.519 4.478 3.960 -0.002 0.000 0.304 283 G HA3 0.519 4.478 3.960 -0.002 0.000 0.304 283 G C -0.113 174.913 174.900 0.211 0.000 1.254 283 G CA -0.128 45.093 45.100 0.201 0.000 0.999 283 G HN 0.531 nan 8.290 nan 0.000 0.576 284 V N -2.559 117.461 119.914 0.177 0.000 3.113 284 V HA 0.613 4.732 4.120 -0.002 0.000 0.316 284 V C 1.314 177.479 176.094 0.118 0.000 1.125 284 V CA -0.928 61.491 62.300 0.197 0.000 1.026 284 V CB 1.753 33.766 31.823 0.316 0.000 1.080 284 V HN 0.058 nan 8.190 nan 0.000 0.444 285 L N 2.176 123.479 121.223 0.134 0.000 2.131 285 L HA -0.006 4.332 4.340 -0.002 0.000 0.210 285 L C 2.265 179.127 176.870 -0.014 0.000 1.092 285 L CA 2.967 57.862 54.840 0.091 0.000 0.759 285 L CB -0.556 41.588 42.059 0.141 0.000 0.903 285 L HN 1.081 nan 8.230 nan 0.000 0.435 286 T N -5.853 108.609 114.554 -0.153 0.000 3.169 286 T HA 0.024 4.372 4.350 -0.002 0.000 0.250 286 T C 1.542 176.163 174.700 -0.132 0.000 1.111 286 T CA 0.633 62.589 62.100 -0.240 0.000 1.010 286 T CB -0.628 67.923 68.868 -0.528 0.000 0.984 286 T HN 0.235 nan 8.240 nan 0.000 0.537 287 T N 2.166 116.684 114.554 -0.061 0.000 2.635 287 T HA -0.181 4.168 4.350 -0.002 0.000 0.267 287 T C 2.235 176.952 174.700 0.030 0.000 1.040 287 T CA 1.916 64.026 62.100 0.016 0.000 1.156 287 T CB -0.635 68.267 68.868 0.057 0.000 0.863 287 T HN 0.580 nan 8.240 nan 0.000 0.430 288 S N -0.221 115.472 115.700 -0.013 0.000 2.357 288 S HA -0.130 4.338 4.470 -0.002 0.000 0.221 288 S C 2.449 177.066 174.600 0.028 0.000 1.031 288 S CA 1.373 59.561 58.200 -0.020 0.000 0.982 288 S CB -0.957 62.131 63.200 -0.187 0.000 0.853 288 S HN 0.662 nan 8.310 nan 0.000 0.458 289 C N 1.327 120.609 119.300 -0.030 0.000 2.446 289 C HA 0.167 4.626 4.460 -0.002 0.000 0.277 289 C C 2.842 177.871 174.990 0.066 0.000 1.275 289 C CA 1.025 60.035 59.018 -0.013 0.000 1.727 289 C CB -1.812 25.866 27.740 -0.103 0.000 2.010 289 C HN 0.714 nan 8.230 nan 0.000 0.486 290 G N 0.564 109.415 108.800 0.085 0.000 2.421 290 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 290 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 290 G C 1.523 176.514 174.900 0.153 0.000 1.171 290 G CA 1.080 46.255 45.100 0.125 0.000 0.775 290 G HN 0.576 nan 8.290 nan 0.000 0.543 291 N N 0.404 119.198 118.700 0.158 0.000 2.104 291 N HA -0.084 4.655 4.740 -0.002 0.000 0.190 291 N C 2.410 177.977 175.510 0.094 0.000 1.024 291 N CA 1.676 54.838 53.050 0.187 0.000 0.853 291 N CB -0.689 37.836 38.487 0.064 0.000 1.008 291 N HN 0.267 nan 8.380 nan 0.000 0.424 292 T N 1.431 116.042 114.554 0.096 0.000 2.777 292 T HA 0.015 4.363 4.350 -0.002 0.000 0.266 292 T C 2.137 176.911 174.700 0.124 0.000 1.040 292 T CA 0.627 62.791 62.100 0.107 0.000 1.141 292 T CB -0.250 68.742 68.868 0.206 0.000 0.868 292 T HN 0.124 nan 8.240 nan 0.000 0.444 293 L N 0.731 122.013 121.223 0.098 0.000 2.017 293 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 293 L C 2.950 179.915 176.870 0.157 0.000 1.073 293 L CA 1.245 56.138 54.840 0.088 0.000 0.745 293 L CB -1.041 41.039 42.059 0.035 0.000 0.894 293 L HN 0.272 nan 8.230 nan 0.000 0.432 294 T N -1.459 113.207 114.554 0.187 0.000 2.777 294 T HA -0.227 4.121 4.350 -0.002 0.000 0.266 294 T C 2.005 176.892 174.700 0.312 0.000 1.040 294 T CA 1.440 63.679 62.100 0.231 0.000 1.141 294 T CB -0.456 68.585 68.868 0.290 0.000 0.868 294 T HN 0.451 nan 8.240 nan 0.000 0.444 295 C N 0.580 120.113 119.300 0.388 0.000 2.446 295 C HA -0.036 4.422 4.460 -0.002 0.000 0.277 295 C C 2.400 177.540 174.990 0.250 0.000 1.275 295 C CA 0.309 59.544 59.018 0.361 0.000 1.727 295 C CB -1.365 26.455 27.740 0.133 0.000 2.010 295 C HN 0.657 nan 8.230 nan 0.000 0.486 296 Y N 0.906 121.257 120.300 0.085 0.000 2.200 296 Y HA -0.091 4.458 4.550 -0.003 0.000 0.290 296 Y C 2.137 178.045 175.900 0.013 0.000 1.137 296 Y CA 1.973 60.100 58.100 0.046 0.000 1.163 296 Y CB -0.476 37.997 38.460 0.021 0.000 0.988 296 Y HN 0.326 nan 8.280 nan 0.000 0.518 297 L N 1.074 122.347 121.223 0.083 0.000 1.994 297 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 297 L C 2.121 178.873 176.870 -0.197 0.000 1.071 297 L CA 2.013 56.782 54.840 -0.118 0.000 0.745 297 L CB -0.919 41.052 42.059 -0.146 0.000 0.892 297 L HN 0.123 nan 8.230 nan 0.000 0.431 298 K N -0.551 119.800 120.400 -0.082 0.000 2.057 298 K HA -0.073 4.245 4.320 -0.002 0.000 0.207 298 K C 2.069 178.654 176.600 -0.024 0.000 1.049 298 K CA 1.352 57.578 56.287 -0.101 0.000 0.931 298 K CB -0.378 32.167 32.500 0.075 0.000 0.714 298 K HN 0.507 nan 8.250 nan 0.000 0.440 299 A N 0.847 123.672 122.820 0.008 0.000 1.897 299 A HA -0.109 4.209 4.320 -0.002 0.000 0.215 299 A C 2.194 179.802 177.584 0.040 0.000 1.181 299 A CA 1.595 53.673 52.037 0.067 0.000 0.620 299 A CB -0.487 18.619 19.000 0.177 0.000 0.821 299 A HN 0.153 nan 8.150 nan 0.000 0.443 300 S N 0.146 115.744 115.700 -0.169 0.000 2.359 300 S HA -0.129 4.340 4.470 -0.002 0.000 0.224 300 S C 2.308 176.854 174.600 -0.090 0.000 1.035 300 S CA 1.393 59.463 58.200 -0.218 0.000 1.018 300 S CB -0.514 62.408 63.200 -0.463 0.000 0.876 300 S HN 0.803 nan 8.310 nan 0.000 0.448 301 A N 1.304 124.078 122.820 -0.077 0.000 1.933 301 A HA 0.140 4.459 4.320 -0.002 0.000 0.218 301 A C 2.307 179.972 177.584 0.136 0.000 1.175 301 A CA 1.668 53.727 52.037 0.036 0.000 0.628 301 A CB -0.928 18.058 19.000 -0.023 0.000 0.814 301 A HN 0.526 nan 8.150 nan 0.000 0.444 302 A N -1.385 121.530 122.820 0.158 0.000 2.014 302 A HA -0.068 4.250 4.320 -0.002 0.000 0.218 302 A C 2.203 179.861 177.584 0.122 0.000 1.163 302 A CA 1.390 53.434 52.037 0.011 0.000 0.652 302 A CB -1.072 17.644 19.000 -0.474 0.000 0.808 302 A HN 0.571 nan 8.150 nan 0.000 0.449 303 C N -0.767 118.669 119.300 0.227 0.000 2.440 303 C HA -0.064 4.394 4.460 -0.002 0.000 0.278 303 C C 2.873 177.876 174.990 0.021 0.000 1.295 303 C CA 1.026 60.175 59.018 0.218 0.000 1.738 303 C CB -1.241 26.585 27.740 0.142 0.000 1.987 303 C HN 0.617 nan 8.230 nan 0.000 0.492 304 R N 1.111 121.538 120.500 -0.121 0.000 2.073 304 R HA -0.096 4.243 4.340 -0.002 0.000 0.234 304 R C 2.421 178.446 176.300 -0.458 0.000 1.134 304 R CA 1.639 57.528 56.100 -0.351 0.000 0.952 304 R CB -0.559 29.393 30.300 -0.580 0.000 0.850 304 R HN 0.524 nan 8.270 nan 0.000 0.433 305 A N 1.264 123.844 122.820 -0.400 0.000 1.933 305 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 305 A C 2.258 179.828 177.584 -0.025 0.000 1.175 305 A CA 1.762 53.727 52.037 -0.120 0.000 0.628 305 A CB -0.516 18.488 19.000 0.006 0.000 0.814 305 A HN 0.408 nan 8.150 nan 0.000 0.444 306 A N -1.770 121.056 122.820 0.009 0.000 2.169 306 A HA 0.267 4.586 4.320 -0.002 0.000 0.212 306 A C 1.063 178.662 177.584 0.025 0.000 1.153 306 A CA 0.924 52.990 52.037 0.048 0.000 0.756 306 A CB -0.338 18.745 19.000 0.139 0.000 0.813 306 A HN 0.478 nan 8.150 nan 0.000 0.471 307 K N -1.512 118.887 120.400 -0.002 0.000 3.125 307 K HA -0.145 4.174 4.320 -0.002 0.000 0.268 307 K C -1.011 175.592 176.600 0.005 0.000 1.078 307 K CA 0.109 56.393 56.287 -0.005 0.000 0.775 307 K CB -1.715 30.788 32.500 0.006 0.000 1.253 307 K HN 0.332 nan 8.250 nan 0.000 0.486 308 L N 1.660 122.893 121.223 0.016 0.000 2.453 308 L HA 0.038 4.377 4.340 -0.002 0.000 0.272 308 L C 0.881 177.752 176.870 0.002 0.000 1.182 308 L CA 0.752 55.602 54.840 0.015 0.000 0.858 308 L CB 0.670 42.751 42.059 0.036 0.000 1.120 308 L HN 0.100 nan 8.230 nan 0.000 0.474 309 Q N 2.684 122.481 119.800 -0.005 0.000 2.274 309 Q HA 0.164 4.503 4.340 -0.002 0.000 0.256 309 Q C -0.270 175.717 176.000 -0.023 0.000 0.927 309 Q CA -0.479 55.316 55.803 -0.014 0.000 0.939 309 Q CB 0.842 29.570 28.738 -0.017 0.000 1.201 309 Q HN 0.544 nan 8.270 nan 0.000 0.426 310 D N 1.182 121.569 120.400 -0.021 0.000 2.956 310 D HA -0.177 4.462 4.640 -0.002 0.000 0.240 310 D C -1.340 174.942 176.300 -0.030 0.000 1.141 310 D CA 0.230 54.214 54.000 -0.027 0.000 0.820 310 D CB -0.905 39.870 40.800 -0.043 0.000 0.988 310 D HN 0.556 nan 8.370 nan 0.000 0.417 311 C N 2.344 121.635 119.300 -0.015 0.000 2.325 311 C HA 0.595 5.053 4.460 -0.002 0.000 0.347 311 C C 0.635 175.628 174.990 0.004 0.000 1.263 311 C CA -0.124 58.886 59.018 -0.013 0.000 1.806 311 C CB 0.344 28.081 27.740 -0.005 0.000 2.405 311 C HN 0.498 nan 8.230 nan 0.000 0.537 312 T N 6.700 121.254 114.554 0.000 0.000 2.807 312 T HA 0.568 4.917 4.350 -0.002 0.000 0.279 312 T C -0.290 174.449 174.700 0.065 0.000 0.993 312 T CA -0.307 61.829 62.100 0.059 0.000 0.970 312 T CB 1.071 69.959 68.868 0.033 0.000 0.950 312 T HN 0.552 nan 8.240 nan 0.000 0.441 313 M N 2.899 122.582 119.600 0.138 0.000 2.664 313 M HA 0.670 5.149 4.480 -0.002 0.000 0.314 313 M C -1.380 175.038 176.300 0.196 0.000 1.200 313 M CA -1.202 54.163 55.300 0.109 0.000 0.916 313 M CB 2.123 34.778 32.600 0.092 0.000 1.717 313 M HN 0.328 nan 8.290 nan 0.000 0.470 314 L N 2.252 123.545 121.223 0.117 0.000 2.441 314 L HA 0.654 4.993 4.340 -0.002 0.000 0.270 314 L C -1.585 175.272 176.870 -0.022 0.000 0.973 314 L CA -0.456 54.420 54.840 0.060 0.000 0.842 314 L CB 1.868 43.998 42.059 0.118 0.000 1.239 314 L HN 0.510 nan 8.230 nan 0.000 0.406 315 V N 4.106 123.982 119.914 -0.064 0.000 2.444 315 V HA 0.572 4.691 4.120 -0.002 0.000 0.294 315 V C -0.740 175.178 176.094 -0.294 0.000 1.022 315 V CA -0.643 61.606 62.300 -0.085 0.000 0.850 315 V CB 1.739 33.605 31.823 0.072 0.000 0.992 315 V HN 0.778 nan 8.190 nan 0.000 0.426 316 N N 3.949 122.413 118.700 -0.393 0.000 2.569 316 N HA 0.639 5.377 4.740 -0.002 0.000 0.254 316 N C 0.694 176.036 175.510 -0.279 0.000 1.004 316 N CA 0.539 53.130 53.050 -0.767 0.000 0.904 316 N CB 1.707 39.554 38.487 -1.066 0.000 1.165 316 N HN 1.033 nan 8.380 nan 0.000 0.513 317 G N 2.571 111.374 108.800 0.005 0.000 2.629 317 G HA2 -0.409 3.549 3.960 -0.002 0.000 0.313 317 G HA3 -0.409 3.549 3.960 -0.002 0.000 0.313 317 G C 0.573 175.333 174.900 -0.233 0.000 1.217 317 G CA 0.740 45.853 45.100 0.022 0.000 0.994 317 G HN 0.638 nan 8.290 nan 0.000 0.549 318 D N 1.349 121.525 120.400 -0.375 0.000 2.349 318 D HA 0.060 4.698 4.640 -0.002 0.000 0.224 318 D C 0.391 176.531 176.300 -0.267 0.000 1.029 318 D CA 0.871 54.452 54.000 -0.699 0.000 0.879 318 D CB -0.161 40.175 40.800 -0.773 0.000 0.906 318 D HN 0.420 nan 8.370 nan 0.000 0.528 319 D N 0.725 121.036 120.400 -0.149 0.000 2.295 319 D HA 0.279 4.917 4.640 -0.002 0.000 0.248 319 D C -0.910 175.357 176.300 -0.055 0.000 1.154 319 D CA -0.510 53.449 54.000 -0.070 0.000 0.857 319 D CB 1.112 41.869 40.800 -0.071 0.000 1.117 319 D HN 0.082 nan 8.370 nan 0.000 0.468 320 L N 4.965 126.198 121.223 0.017 0.000 2.410 320 L HA 0.546 4.885 4.340 -0.002 0.000 0.270 320 L C -1.819 175.043 176.870 -0.012 0.000 0.983 320 L CA -0.678 54.183 54.840 0.035 0.000 0.822 320 L CB 1.965 44.112 42.059 0.148 0.000 1.285 320 L HN 0.133 nan 8.230 nan 0.000 0.409 321 V N 5.831 125.702 119.914 -0.072 0.000 2.656 321 V HA 0.766 4.885 4.120 -0.002 0.000 0.307 321 V C -1.296 174.647 176.094 -0.252 0.000 1.051 321 V CA -0.373 61.825 62.300 -0.170 0.000 0.893 321 V CB 2.366 34.135 31.823 -0.092 0.000 0.999 321 V HN 0.627 nan 8.190 nan 0.000 0.426 322 V N 7.645 127.224 119.914 -0.558 0.000 2.495 322 V HA 0.576 4.694 4.120 -0.002 0.000 0.298 322 V C -0.224 175.663 176.094 -0.346 0.000 1.031 322 V CA -0.504 61.487 62.300 -0.515 0.000 0.871 322 V CB 1.697 33.029 31.823 -0.819 0.000 0.988 322 V HN 0.708 nan 8.190 nan 0.000 0.432 323 I N 4.926 125.414 120.570 -0.138 0.000 2.406 323 I HA 0.660 4.828 4.170 -0.002 0.000 0.290 323 I C 0.084 176.152 176.117 -0.080 0.000 0.999 323 I CA -0.304 60.960 61.300 -0.060 0.000 1.124 323 I CB 1.593 39.607 38.000 0.023 0.000 1.289 323 I HN 0.895 nan 8.210 nan 0.000 0.441 324 C N 2.679 121.929 119.300 -0.083 0.000 3.321 324 C HA 0.673 5.131 4.460 -0.002 0.000 0.363 324 C C -0.298 174.624 174.990 -0.113 0.000 1.705 324 C CA -0.823 58.151 59.018 -0.074 0.000 1.298 324 C CB 1.465 29.196 27.740 -0.016 0.000 2.086 324 C HN 0.725 nan 8.230 nan 0.000 0.438 325 E N 1.287 121.439 120.200 -0.079 0.000 2.167 325 E HA 0.470 4.819 4.350 -0.002 0.000 0.284 325 E C -0.025 176.550 176.600 -0.042 0.000 1.016 325 E CA 0.396 56.747 56.400 -0.083 0.000 0.817 325 E CB 1.143 30.804 29.700 -0.064 0.000 1.080 325 E HN 0.774 nan 8.360 nan 0.000 0.397 326 S N 2.932 118.614 115.700 -0.030 0.000 2.564 326 S HA 0.421 4.890 4.470 -0.002 0.000 0.278 326 S C 0.231 174.845 174.600 0.024 0.000 1.333 326 S CA 0.241 58.471 58.200 0.050 0.000 1.048 326 S CB 0.582 63.871 63.200 0.148 0.000 0.900 326 S HN 0.591 nan 8.310 nan 0.000 0.505 327 A N 3.354 126.195 122.820 0.036 0.000 2.594 327 A HA 0.656 4.974 4.320 -0.002 0.000 0.287 327 A C 0.778 178.367 177.584 0.009 0.000 1.227 327 A CA 0.193 52.238 52.037 0.012 0.000 0.952 327 A CB -0.775 18.230 19.000 0.007 0.000 1.161 327 A HN 1.817 nan 8.150 nan 0.000 0.524 328 G N -2.592 106.216 108.800 0.012 0.000 2.675 328 G HA2 0.319 4.278 3.960 -0.002 0.000 0.686 328 G HA3 0.319 4.278 3.960 -0.002 0.000 0.686 328 G C 0.663 175.566 174.900 0.006 0.000 1.215 328 G CA -0.123 44.962 45.100 -0.026 0.000 0.777 328 G HN 1.184 nan 8.290 nan 0.000 0.638 329 T N -0.945 113.576 114.554 -0.055 0.000 2.929 329 T HA 0.283 4.631 4.350 -0.002 0.000 0.271 329 T C 2.536 177.263 174.700 0.044 0.000 1.085 329 T CA 3.645 65.752 62.100 0.013 0.000 1.125 329 T CB -0.332 68.492 68.868 -0.073 0.000 0.874 329 T HN 1.906 nan 8.240 nan 0.000 0.494 330 Q N 0.441 120.248 119.800 0.012 0.000 2.204 330 Q HA 0.211 4.550 4.340 -0.002 0.000 0.198 330 Q C 2.083 178.091 176.000 0.012 0.000 0.946 330 Q CA 1.490 57.300 55.803 0.011 0.000 0.859 330 Q CB -0.385 28.353 28.738 -0.001 0.000 0.946 330 Q HN 0.754 nan 8.270 nan 0.000 0.474 331 E N 0.879 121.087 120.200 0.013 0.000 2.208 331 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 331 E C 1.374 177.981 176.600 0.012 0.000 0.988 331 E CA 1.149 57.554 56.400 0.009 0.000 0.828 331 E CB 0.135 29.839 29.700 0.007 0.000 0.763 331 E HN 0.651 nan 8.360 nan 0.000 0.478 332 D N -0.301 120.121 120.400 0.035 0.000 2.117 332 D HA -0.090 4.549 4.640 -0.002 0.000 0.198 332 D C 1.656 177.943 176.300 -0.022 0.000 0.982 332 D CA 1.393 55.410 54.000 0.028 0.000 0.828 332 D CB -0.341 40.535 40.800 0.127 0.000 0.967 332 D HN 0.256 nan 8.370 nan 0.000 0.464 333 A N 0.571 123.393 122.820 0.005 0.000 2.066 333 A HA 0.123 4.442 4.320 -0.002 0.000 0.218 333 A C 2.172 179.740 177.584 -0.027 0.000 1.157 333 A CA 1.637 53.664 52.037 -0.018 0.000 0.670 333 A CB -0.327 18.680 19.000 0.011 0.000 0.804 333 A HN 0.219 nan 8.150 nan 0.000 0.453 334 A N -0.600 122.210 122.820 -0.017 0.000 1.855 334 A HA 0.034 4.353 4.320 -0.002 0.000 0.213 334 A C 2.386 179.958 177.584 -0.020 0.000 1.195 334 A CA 1.645 53.674 52.037 -0.013 0.000 0.610 334 A CB -0.856 18.141 19.000 -0.005 0.000 0.837 334 A HN 0.404 nan 8.150 nan 0.000 0.444 335 S N 0.094 115.778 115.700 -0.028 0.000 2.387 335 S HA -0.141 4.327 4.470 -0.002 0.000 0.230 335 S C 1.818 176.389 174.600 -0.049 0.000 1.035 335 S CA 1.459 59.642 58.200 -0.029 0.000 1.014 335 S CB -0.464 62.715 63.200 -0.036 0.000 0.836 335 S HN 0.468 nan 8.310 nan 0.000 0.466 336 L N 0.807 121.954 121.223 -0.127 0.000 2.056 336 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 336 L C 2.928 179.783 176.870 -0.026 0.000 1.078 336 L CA 0.979 55.698 54.840 -0.203 0.000 0.749 336 L CB -0.254 41.614 42.059 -0.318 0.000 0.901 336 L HN 0.167 nan 8.230 nan 0.000 0.433 337 R N -0.992 119.502 120.500 -0.010 0.000 2.148 337 R HA -0.071 4.268 4.340 -0.002 0.000 0.227 337 R C 1.958 178.273 176.300 0.026 0.000 1.103 337 R CA 1.099 57.211 56.100 0.020 0.000 0.983 337 R CB -0.765 29.538 30.300 0.005 0.000 0.874 337 R HN 0.323 nan 8.270 nan 0.000 0.451 338 V N -0.307 119.622 119.914 0.025 0.000 2.407 338 V HA -0.038 4.080 4.120 -0.002 0.000 0.245 338 V C 1.915 178.019 176.094 0.018 0.000 1.041 338 V CA 1.747 64.054 62.300 0.012 0.000 1.040 338 V CB -0.706 31.125 31.823 0.012 0.000 0.671 338 V HN 0.468 nan 8.190 nan 0.000 0.455 339 F N 1.711 121.608 119.950 -0.088 0.000 2.126 339 F HA -0.232 4.293 4.527 -0.002 0.000 0.299 339 F C 2.335 178.063 175.800 -0.119 0.000 1.096 339 F CA 2.281 60.223 58.000 -0.097 0.000 1.255 339 F CB -0.400 38.541 39.000 -0.097 0.000 0.997 339 F HN 0.106 nan 8.300 nan 0.000 0.479 340 T N -0.005 114.584 114.554 0.059 0.000 2.821 340 T HA -0.150 4.198 4.350 -0.002 0.000 0.267 340 T C 1.655 176.324 174.700 -0.053 0.000 1.046 340 T CA 1.625 63.760 62.100 0.058 0.000 1.139 340 T CB -0.269 68.743 68.868 0.240 0.000 0.871 340 T HN 0.387 nan 8.240 nan 0.000 0.454 341 E N 1.159 121.316 120.200 -0.071 0.000 2.077 341 E HA -0.044 4.304 4.350 -0.002 0.000 0.193 341 E C 2.559 179.027 176.600 -0.219 0.000 0.989 341 E CA 0.979 57.314 56.400 -0.108 0.000 0.800 341 E CB -0.228 29.423 29.700 -0.082 0.000 0.746 341 E HN 0.458 nan 8.360 nan 0.000 0.452 342 A N 1.286 123.925 122.820 -0.301 0.000 1.883 342 A HA -0.219 4.099 4.320 -0.002 0.000 0.217 342 A C 2.175 179.358 177.584 -0.669 0.000 1.186 342 A CA 1.456 53.177 52.037 -0.526 0.000 0.624 342 A CB -0.382 18.354 19.000 -0.439 0.000 0.822 342 A HN 0.131 nan 8.150 nan 0.000 0.444 343 M N -0.332 118.980 119.600 -0.480 0.000 2.117 343 M HA -0.116 4.362 4.480 -0.002 0.000 0.262 343 M C 2.205 178.448 176.300 -0.095 0.000 1.065 343 M CA 2.074 57.215 55.300 -0.265 0.000 1.114 343 M CB -1.906 30.428 32.600 -0.444 0.000 1.361 343 M HN 0.483 nan 8.290 nan 0.000 0.408 344 T N -0.027 114.466 114.554 -0.103 0.000 2.746 344 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 344 T C 1.992 176.630 174.700 -0.103 0.000 1.039 344 T CA 1.158 63.224 62.100 -0.057 0.000 1.142 344 T CB -0.224 68.617 68.868 -0.045 0.000 0.866 344 T HN 0.374 nan 8.240 nan 0.000 0.444 345 R N -0.062 120.310 120.500 -0.212 0.000 2.096 345 R HA -0.062 4.276 4.340 -0.002 0.000 0.235 345 R C 1.832 178.040 176.300 -0.154 0.000 1.127 345 R CA 1.167 57.129 56.100 -0.231 0.000 0.968 345 R CB -0.299 29.789 30.300 -0.354 0.000 0.861 345 R HN 0.431 nan 8.270 nan 0.000 0.440 346 Y N 0.267 120.507 120.300 -0.100 0.000 2.632 346 Y HA 0.010 4.559 4.550 -0.003 0.000 0.301 346 Y C 1.005 176.853 175.900 -0.087 0.000 1.172 346 Y CA 0.209 58.244 58.100 -0.109 0.000 1.328 346 Y CB -0.372 38.050 38.460 -0.063 0.000 1.016 346 Y HN 0.020 nan 8.280 nan 0.000 0.529 347 S N -0.396 115.336 115.700 0.054 0.000 3.858 347 S HA -0.134 4.335 4.470 -0.002 0.000 0.356 347 S C -0.118 174.501 174.600 0.031 0.000 1.013 347 S CA 0.405 58.623 58.200 0.030 0.000 1.083 347 S CB -1.476 61.731 63.200 0.013 0.000 0.883 347 S HN 0.764 nan 8.310 nan 0.000 0.475 348 A N 1.429 124.291 122.820 0.069 0.000 3.370 348 A HA 0.656 4.975 4.320 -0.002 0.000 0.295 348 A C -2.550 175.158 177.584 0.206 0.000 1.030 348 A CA -0.977 51.134 52.037 0.123 0.000 0.883 348 A CB 0.898 20.017 19.000 0.198 0.000 1.191 348 A HN 0.432 nan 8.150 nan 0.000 0.507 349 P HA 0.380 nan 4.420 nan 0.000 0.276 349 P C -2.882 174.470 177.300 0.087 0.000 1.244 349 P CA -1.495 61.663 63.100 0.097 0.000 0.801 349 P CB 0.370 32.058 31.700 -0.019 0.000 1.006 350 P HA 0.114 nan 4.420 nan 0.000 0.278 350 P C 0.551 177.793 177.300 -0.096 0.000 1.238 350 P CA 0.052 63.069 63.100 -0.139 0.000 0.794 350 P CB 1.033 32.672 31.700 -0.101 0.000 0.955 351 G N 2.274 111.005 108.800 -0.115 0.000 2.624 351 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.216 351 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.216 351 G C -0.063 174.802 174.900 -0.059 0.000 1.274 351 G CA 0.195 45.256 45.100 -0.064 0.000 0.856 351 G HN 0.467 nan 8.290 nan 0.000 0.555 352 D N 1.997 122.358 120.400 -0.065 0.000 2.277 352 D HA 0.357 4.995 4.640 -0.002 0.000 0.249 352 D C -2.369 173.898 176.300 -0.055 0.000 1.134 352 D CA -0.991 52.982 54.000 -0.044 0.000 0.863 352 D CB 1.630 42.414 40.800 -0.026 0.000 1.143 352 D HN 0.018 nan 8.370 nan 0.000 0.458 353 P HA 0.157 nan 4.420 nan 0.000 0.271 353 P C -2.320 175.004 177.300 0.040 0.000 1.216 353 P CA -1.060 62.049 63.100 0.015 0.000 0.771 353 P CB -0.208 31.507 31.700 0.024 0.000 0.864 354 P HA 0.039 nan 4.420 nan 0.000 0.268 354 P C -0.730 176.587 177.300 0.028 0.000 1.205 354 P CA 0.199 63.373 63.100 0.124 0.000 0.771 354 P CB 0.752 32.568 31.700 0.193 0.000 0.858 355 Q N 3.307 123.136 119.800 0.049 0.000 2.340 355 Q HA 0.388 4.726 4.340 -0.002 0.000 0.268 355 Q C -2.461 173.549 176.000 0.017 0.000 1.031 355 Q CA -2.385 53.431 55.803 0.021 0.000 0.804 355 Q CB 2.160 30.922 28.738 0.040 0.000 1.286 355 Q HN 0.311 nan 8.270 nan 0.000 0.448 356 P HA 0.126 nan 4.420 nan 0.000 0.272 356 P C -0.963 176.213 177.300 -0.206 0.000 1.223 356 P CA 0.024 63.047 63.100 -0.128 0.000 0.784 356 P CB 0.983 32.593 31.700 -0.150 0.000 0.923 357 E N 1.175 121.167 120.200 -0.347 0.000 2.293 357 E HA 0.239 4.587 4.350 -0.002 0.000 0.270 357 E C -0.646 175.740 176.600 -0.356 0.000 0.879 357 E CA -0.387 55.869 56.400 -0.240 0.000 0.756 357 E CB 1.590 31.271 29.700 -0.032 0.000 1.208 357 E HN 0.436 nan 8.360 nan 0.000 0.428 358 Y N -0.470 119.987 120.300 0.262 0.000 2.527 358 Y HA 0.195 4.743 4.550 -0.002 0.000 0.247 358 Y C 0.255 176.413 175.900 0.429 0.000 1.138 358 Y CA -0.471 57.844 58.100 0.359 0.000 1.228 358 Y CB 1.073 39.640 38.460 0.179 0.000 1.252 358 Y HN 0.249 nan 8.280 nan 0.000 0.531 359 D N 0.427 120.990 120.400 0.272 0.000 2.481 359 D HA 0.143 4.782 4.640 -0.002 0.000 0.246 359 D C 0.602 176.691 176.300 -0.353 0.000 1.109 359 D CA -0.391 53.622 54.000 0.022 0.000 0.845 359 D CB 1.803 42.628 40.800 0.042 0.000 1.160 359 D HN 0.078 nan 8.370 nan 0.000 0.534 360 L N 3.970 124.668 121.223 -0.875 0.000 2.127 360 L HA -0.051 4.287 4.340 -0.002 0.000 0.211 360 L C 1.513 178.086 176.870 -0.495 0.000 1.089 360 L CA 1.875 56.061 54.840 -1.091 0.000 0.757 360 L CB -0.197 41.001 42.059 -1.435 0.000 0.899 360 L HN 0.536 nan 8.230 nan 0.000 0.434 361 E N -0.971 119.040 120.200 -0.315 0.000 2.427 361 E HA -0.080 4.268 4.350 -0.002 0.000 0.196 361 E C 1.787 178.312 176.600 -0.125 0.000 1.028 361 E CA 0.522 56.815 56.400 -0.178 0.000 0.864 361 E CB -0.027 29.609 29.700 -0.106 0.000 0.813 361 E HN 0.525 nan 8.360 nan 0.000 0.514 362 L N 0.750 121.899 121.223 -0.124 0.000 2.607 362 L HA 0.218 4.557 4.340 -0.002 0.000 0.228 362 L C 0.475 177.305 176.870 -0.066 0.000 1.123 362 L CA -0.167 54.632 54.840 -0.068 0.000 0.890 362 L CB 0.346 42.388 42.059 -0.028 0.000 1.103 362 L HN 0.020 nan 8.230 nan 0.000 0.468 363 I N 0.239 120.742 120.570 -0.111 0.000 2.337 363 I HA 0.098 4.266 4.170 -0.002 0.000 0.291 363 I C -0.003 176.077 176.117 -0.062 0.000 1.046 363 I CA 0.155 61.407 61.300 -0.081 0.000 1.324 363 I CB 1.043 38.978 38.000 -0.108 0.000 1.409 363 I HN -0.071 nan 8.210 nan 0.000 0.494 364 T N 5.185 119.722 114.554 -0.028 0.000 2.743 364 T HA 0.417 4.766 4.350 -0.002 0.000 0.292 364 T C -0.071 174.629 174.700 -0.001 0.000 0.972 364 T CA -0.601 61.492 62.100 -0.012 0.000 0.967 364 T CB 0.736 69.603 68.868 -0.002 0.000 0.926 364 T HN 0.734 nan 8.240 nan 0.000 0.459 365 S N 0.876 116.578 115.700 0.003 0.000 2.547 365 S HA 0.431 4.899 4.470 -0.002 0.000 0.281 365 S C 0.188 174.804 174.600 0.026 0.000 1.118 365 S CA -0.828 57.375 58.200 0.005 0.000 0.947 365 S CB 0.716 63.906 63.200 -0.017 0.000 1.053 365 S HN 0.866 nan 8.310 nan 0.000 0.482 366 C N 2.029 121.344 119.300 0.025 0.000 4.268 366 C HA -0.167 4.292 4.460 -0.002 0.000 0.299 366 C C 1.405 176.466 174.990 0.118 0.000 1.429 366 C CA 0.722 59.777 59.018 0.063 0.000 2.018 366 C CB -3.286 24.486 27.740 0.053 0.000 1.277 366 C HN 1.647 nan 8.230 nan 0.000 0.767 367 S N -1.985 113.767 115.700 0.087 0.000 3.261 367 S HA -0.193 4.276 4.470 -0.002 0.000 0.287 367 S C 0.253 174.905 174.600 0.086 0.000 1.281 367 S CA 1.328 59.578 58.200 0.082 0.000 1.053 367 S CB -0.845 62.416 63.200 0.102 0.000 1.251 367 S HN 1.027 nan 8.310 nan 0.000 0.659 368 S N 1.902 117.665 115.700 0.105 0.000 2.599 368 S HA 0.740 5.209 4.470 -0.002 0.000 0.294 368 S C -0.383 174.251 174.600 0.055 0.000 1.094 368 S CA -0.926 57.355 58.200 0.135 0.000 0.931 368 S CB 1.760 65.113 63.200 0.254 0.000 1.093 368 S HN 0.579 nan 8.310 nan 0.000 0.488 369 N N -0.504 118.215 118.700 0.031 0.000 2.357 369 N HA 0.457 5.196 4.740 -0.002 0.000 0.284 369 N C -1.401 174.058 175.510 -0.085 0.000 1.236 369 N CA -0.635 52.391 53.050 -0.040 0.000 0.774 369 N CB 1.133 39.586 38.487 -0.058 0.000 1.534 369 N HN 0.312 nan 8.380 nan 0.000 0.478 370 V N 0.598 120.434 119.914 -0.129 0.000 2.614 370 V HA 0.319 4.437 4.120 -0.002 0.000 0.291 370 V C 0.545 176.525 176.094 -0.189 0.000 1.049 370 V CA 0.077 62.282 62.300 -0.158 0.000 1.038 370 V CB 0.841 32.571 31.823 -0.154 0.000 0.980 370 V HN 0.820 nan 8.190 nan 0.000 0.481 371 S N 2.609 118.110 115.700 -0.331 0.000 2.697 371 S HA 0.780 5.249 4.470 -0.002 0.000 0.289 371 S C -1.200 173.287 174.600 -0.188 0.000 1.149 371 S CA -0.481 57.550 58.200 -0.281 0.000 0.850 371 S CB 2.088 65.086 63.200 -0.337 0.000 1.151 371 S HN 0.662 nan 8.310 nan 0.000 0.491 372 V N 1.371 121.269 119.914 -0.026 0.000 2.656 372 V HA 0.957 5.075 4.120 -0.002 0.000 0.307 372 V C -0.279 175.811 176.094 -0.007 0.000 1.051 372 V CA 0.096 62.328 62.300 -0.114 0.000 0.893 372 V CB 1.034 32.598 31.823 -0.433 0.000 0.999 372 V HN 1.166 nan 8.190 nan 0.000 0.426 373 A N 4.495 127.203 122.820 -0.187 0.000 2.475 373 A HA 0.930 5.249 4.320 -0.002 0.000 0.281 373 A C -1.496 175.694 177.584 -0.657 0.000 1.263 373 A CA -0.613 51.158 52.037 -0.444 0.000 0.776 373 A CB 1.534 20.067 19.000 -0.777 0.000 1.347 373 A HN 1.012 nan 8.150 nan 0.000 0.443 374 H N 0.350 119.073 119.070 -0.578 0.000 2.495 374 H HA 0.459 5.013 4.556 -0.002 0.000 0.348 374 H C -0.458 174.555 175.328 -0.526 0.000 1.113 374 H CA -0.310 55.407 56.048 -0.552 0.000 1.195 374 H CB 1.291 30.662 29.762 -0.652 0.000 1.521 374 H HN 0.790 nan 8.280 nan 0.000 0.509 375 D N 1.346 121.651 120.400 -0.158 0.000 2.425 375 D HA 0.149 4.788 4.640 -0.002 0.000 0.274 375 D C 1.345 177.721 176.300 0.126 0.000 1.242 375 D CA -0.212 53.768 54.000 -0.034 0.000 1.060 375 D CB 0.127 40.909 40.800 -0.030 0.000 1.112 375 D HN 0.488 nan 8.370 nan 0.000 0.561 376 A N -0.282 122.611 122.820 0.122 0.000 1.933 376 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 376 A C 2.285 179.937 177.584 0.114 0.000 1.175 376 A CA 1.977 54.090 52.037 0.128 0.000 0.628 376 A CB -0.961 18.084 19.000 0.075 0.000 0.814 376 A HN 0.478 nan 8.150 nan 0.000 0.444 377 S N -2.022 113.727 115.700 0.082 0.000 2.423 377 S HA 0.242 4.711 4.470 -0.002 0.000 0.231 377 S C 1.573 176.221 174.600 0.080 0.000 1.014 377 S CA 1.355 59.593 58.200 0.063 0.000 0.965 377 S CB -0.064 63.161 63.200 0.041 0.000 0.785 377 S HN 1.649 nan 8.310 nan 0.000 0.495 378 G N 1.081 109.948 108.800 0.112 0.000 2.184 378 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.206 378 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.206 378 G C 0.052 175.033 174.900 0.136 0.000 0.995 378 G CA -0.019 45.149 45.100 0.114 0.000 0.651 378 G HN 0.474 nan 8.290 nan 0.000 0.511 379 K N 1.276 121.715 120.400 0.065 0.000 2.412 379 K HA 0.370 4.688 4.320 -0.002 0.000 0.281 379 K C 0.747 177.290 176.600 -0.094 0.000 1.027 379 K CA -0.471 55.822 56.287 0.011 0.000 0.989 379 K CB 0.213 32.708 32.500 -0.008 0.000 0.935 379 K HN 0.301 nan 8.250 nan 0.000 0.475 380 R N 2.595 122.982 120.500 -0.189 0.000 2.449 380 R HA 0.068 4.406 4.340 -0.002 0.000 0.296 380 R C -0.176 175.880 176.300 -0.408 0.000 1.047 380 R CA -0.289 55.513 56.100 -0.496 0.000 1.018 380 R CB 0.545 30.570 30.300 -0.457 0.000 0.962 380 R HN 0.449 nan 8.270 nan 0.000 0.428 381 V N 1.330 120.969 119.914 -0.458 0.000 2.769 381 V HA 0.514 4.633 4.120 -0.002 0.000 0.312 381 V C -1.134 174.750 176.094 -0.349 0.000 1.061 381 V CA -1.078 61.042 62.300 -0.300 0.000 0.931 381 V CB 1.591 33.332 31.823 -0.137 0.000 1.010 381 V HN 0.552 nan 8.190 nan 0.000 0.433 382 Y N 4.350 124.644 120.300 -0.010 0.000 2.323 382 Y HA 0.767 5.316 4.550 -0.002 0.000 0.331 382 Y C -0.055 175.904 175.900 0.098 0.000 1.092 382 Y CA -0.123 57.982 58.100 0.008 0.000 1.150 382 Y CB 1.599 40.023 38.460 -0.061 0.000 1.200 382 Y HN 0.896 nan 8.280 nan 0.000 0.472 383 Y N 0.615 120.971 120.300 0.094 0.000 2.588 383 Y HA 0.696 5.245 4.550 -0.002 0.000 0.343 383 Y C -2.146 173.816 175.900 0.103 0.000 1.065 383 Y CA -2.009 56.134 58.100 0.072 0.000 1.038 383 Y CB 0.778 39.260 38.460 0.037 0.000 1.297 383 Y HN 0.485 nan 8.280 nan 0.000 0.467 384 L N 2.630 123.897 121.223 0.074 0.000 2.292 384 L HA 0.686 5.025 4.340 -0.002 0.000 0.284 384 L C 0.135 177.148 176.870 0.238 0.000 1.065 384 L CA 0.436 55.314 54.840 0.063 0.000 0.806 384 L CB 1.289 43.422 42.059 0.124 0.000 1.175 384 L HN 1.039 nan 8.230 nan 0.000 0.431 385 T N 4.498 119.144 114.554 0.153 0.000 2.831 385 T HA 0.850 5.199 4.350 -0.002 0.000 0.287 385 T C -0.914 173.918 174.700 0.220 0.000 1.070 385 T CA -0.667 61.628 62.100 0.326 0.000 1.010 385 T CB 1.163 70.185 68.868 0.257 0.000 1.264 385 T HN 0.803 nan 8.240 nan 0.000 0.532 386 R N 0.494 121.066 120.500 0.120 0.000 2.752 386 R HA 0.481 4.820 4.340 -0.002 0.000 0.271 386 R C -1.295 174.851 176.300 -0.257 0.000 1.026 386 R CA -1.001 55.043 56.100 -0.093 0.000 0.901 386 R CB 0.540 30.706 30.300 -0.225 0.000 1.243 386 R HN 0.545 nan 8.270 nan 0.000 0.463 387 D N 1.623 121.872 120.400 -0.252 0.000 2.434 387 D HA 0.042 4.681 4.640 -0.002 0.000 0.252 387 D C -1.427 174.535 176.300 -0.563 0.000 1.185 387 D CA -1.212 52.593 54.000 -0.326 0.000 0.886 387 D CB 1.256 41.945 40.800 -0.185 0.000 1.148 387 D HN 0.309 nan 8.370 nan 0.000 0.483 388 P HA 0.022 nan 4.420 nan 0.000 0.249 388 P C 1.189 178.170 177.300 -0.532 0.000 1.229 388 P CA 0.135 62.581 63.100 -1.091 0.000 0.788 388 P CB 0.281 31.215 31.700 -1.275 0.000 1.072 389 T N -0.424 113.935 114.554 -0.326 0.000 2.597 389 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 389 T C 1.727 176.356 174.700 -0.117 0.000 1.053 389 T CA 2.445 64.448 62.100 -0.161 0.000 1.165 389 T CB -1.184 67.631 68.868 -0.087 0.000 0.863 389 T HN 0.193 nan 8.240 nan 0.000 0.427 390 T N 2.099 116.583 114.554 -0.117 0.000 2.701 390 T HA -0.042 4.307 4.350 -0.002 0.000 0.263 390 T C -0.546 174.100 174.700 -0.090 0.000 1.040 390 T CA 1.188 63.246 62.100 -0.071 0.000 1.147 390 T CB -1.224 67.638 68.868 -0.010 0.000 0.865 390 T HN 0.320 nan 8.240 nan 0.000 0.426 391 P HA -0.055 nan 4.420 nan 0.000 0.216 391 P C 1.423 178.741 177.300 0.030 0.000 1.154 391 P CA 1.086 64.162 63.100 -0.040 0.000 0.865 391 P CB -0.207 31.405 31.700 -0.146 0.000 0.789 392 L N -1.834 119.363 121.223 -0.042 0.000 2.179 392 L HA -0.031 4.307 4.340 -0.002 0.000 0.208 392 L C 2.451 179.355 176.870 0.057 0.000 1.096 392 L CA 1.088 55.938 54.840 0.017 0.000 0.779 392 L CB -0.992 41.040 42.059 -0.045 0.000 0.922 392 L HN -0.064 nan 8.230 nan 0.000 0.443 393 A N 0.398 123.238 122.820 0.034 0.000 1.930 393 A HA -0.173 4.145 4.320 -0.002 0.000 0.217 393 A C 2.393 180.040 177.584 0.105 0.000 1.175 393 A CA 1.315 53.391 52.037 0.065 0.000 0.627 393 A CB -0.349 18.660 19.000 0.014 0.000 0.815 393 A HN 0.315 nan 8.150 nan 0.000 0.443 394 R N -0.670 119.867 120.500 0.061 0.000 2.093 394 R HA 0.056 4.394 4.340 -0.002 0.000 0.224 394 R C 2.452 178.901 176.300 0.249 0.000 1.101 394 R CA 0.948 57.101 56.100 0.088 0.000 0.979 394 R CB -0.395 29.896 30.300 -0.015 0.000 0.877 394 R HN 0.486 nan 8.270 nan 0.000 0.441 395 A N 1.452 124.444 122.820 0.287 0.000 1.933 395 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 395 A C 2.349 180.178 177.584 0.409 0.000 1.175 395 A CA 1.730 54.055 52.037 0.480 0.000 0.628 395 A CB -0.525 18.772 19.000 0.496 0.000 0.814 395 A HN 0.384 nan 8.150 nan 0.000 0.444 396 A N -1.482 121.483 122.820 0.243 0.000 1.898 396 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 396 A C 2.089 179.786 177.584 0.187 0.000 1.181 396 A CA 1.256 53.390 52.037 0.161 0.000 0.620 396 A CB -0.795 18.283 19.000 0.131 0.000 0.819 396 A HN 0.817 nan 8.150 nan 0.000 0.442 397 W N 0.923 122.266 121.300 0.071 0.000 2.355 397 W HA -0.152 4.507 4.660 -0.002 0.000 0.309 397 W C 1.683 178.247 176.519 0.075 0.000 1.206 397 W CA 1.989 59.361 57.345 0.045 0.000 1.284 397 W CB -0.301 29.168 29.460 0.015 0.000 1.145 397 W HN 0.522 nan 8.180 nan 0.000 0.502 398 E N -0.821 119.633 120.200 0.424 0.000 2.347 398 E HA -0.132 4.216 4.350 -0.002 0.000 0.196 398 E C 1.976 178.759 176.600 0.304 0.000 1.008 398 E CA 1.500 58.126 56.400 0.375 0.000 0.852 398 E CB -0.148 29.829 29.700 0.461 0.000 0.783 398 E HN 0.053 nan 8.360 nan 0.000 0.505 399 T N 0.030 114.750 114.554 0.276 0.000 2.833 399 T HA -0.109 4.239 4.350 -0.002 0.000 0.269 399 T C 1.693 176.380 174.700 -0.020 0.000 1.054 399 T CA 1.311 63.492 62.100 0.136 0.000 1.135 399 T CB 0.029 68.986 68.868 0.148 0.000 0.869 399 T HN 0.234 nan 8.240 nan 0.000 0.466 400 A N -0.063 122.703 122.820 -0.090 0.000 2.324 400 A HA 0.354 4.673 4.320 -0.002 0.000 0.220 400 A C 0.874 178.322 177.584 -0.228 0.000 1.209 400 A CA -0.128 51.800 52.037 -0.182 0.000 0.918 400 A CB 0.533 19.388 19.000 -0.242 0.000 0.959 400 A HN 0.076 nan 8.150 nan 0.000 0.507 401 R N 0.366 120.751 120.500 -0.191 0.000 2.575 401 R HA 0.365 4.703 4.340 -0.002 0.000 0.293 401 R C -1.655 174.608 176.300 -0.062 0.000 0.983 401 R CA -0.502 55.521 56.100 -0.129 0.000 0.887 401 R CB 0.875 31.136 30.300 -0.066 0.000 1.184 401 R HN 0.496 nan 8.270 nan 0.000 0.445 402 H N 0.751 119.887 119.070 0.110 0.000 2.722 402 H HA 0.198 4.752 4.556 -0.002 0.000 0.328 402 H C 0.555 175.949 175.328 0.111 0.000 1.067 402 H CA 0.610 56.724 56.048 0.110 0.000 1.447 402 H CB 0.901 30.704 29.762 0.067 0.000 1.469 402 H HN 0.541 nan 8.280 nan 0.000 0.544 403 T N 0.195 114.879 114.554 0.216 0.000 2.916 403 T HA 0.247 4.595 4.350 -0.002 0.000 0.292 403 T C -1.692 173.031 174.700 0.038 0.000 1.055 403 T CA -2.090 60.083 62.100 0.122 0.000 1.009 403 T CB 1.635 70.576 68.868 0.121 0.000 1.118 403 T HN 0.241 nan 8.240 nan 0.000 0.497 404 P HA 0.035 nan 4.420 nan 0.000 0.216 404 P C -0.105 177.162 177.300 -0.054 0.000 1.153 404 P CA 0.631 63.685 63.100 -0.077 0.000 0.858 404 P CB 0.032 31.682 31.700 -0.083 0.000 0.789 405 V N 1.121 121.005 119.914 -0.050 0.000 2.407 405 V HA 0.204 4.322 4.120 -0.002 0.000 0.291 405 V C -0.182 175.859 176.094 -0.088 0.000 1.018 405 V CA -0.862 61.394 62.300 -0.074 0.000 0.842 405 V CB 1.378 33.154 31.823 -0.079 0.000 0.996 405 V HN 0.018 nan 8.190 nan 0.000 0.426 406 N N 3.248 121.850 118.700 -0.163 0.000 2.448 406 N HA 0.050 4.788 4.740 -0.002 0.000 0.250 406 N C 1.374 176.638 175.510 -0.411 0.000 1.136 406 N CA 0.195 53.066 53.050 -0.299 0.000 0.953 406 N CB 1.607 39.784 38.487 -0.517 0.000 1.251 406 N HN 0.832 nan 8.380 nan 0.000 0.502 407 S N 2.193 117.780 115.700 -0.190 0.000 2.406 407 S HA -0.096 4.373 4.470 -0.002 0.000 0.228 407 S C 1.875 176.423 174.600 -0.087 0.000 1.020 407 S CA -0.018 58.116 58.200 -0.111 0.000 0.965 407 S CB -0.379 62.808 63.200 -0.021 0.000 0.798 407 S HN 0.795 nan 8.310 nan 0.000 0.488 408 W N 1.659 122.876 121.300 -0.139 0.000 2.338 408 W HA -0.094 4.564 4.660 -0.002 0.000 0.304 408 W C 1.689 178.129 176.519 -0.132 0.000 1.212 408 W CA 0.631 57.860 57.345 -0.194 0.000 1.264 408 W CB -1.088 27.931 29.460 -0.734 0.000 1.142 408 W HN 0.370 nan 8.180 nan 0.000 0.512 409 L N 2.886 123.406 121.223 -1.173 0.000 2.093 409 L HA 0.138 4.476 4.340 -0.002 0.000 0.208 409 L C 2.627 179.273 176.870 -0.374 0.000 1.085 409 L CA 2.805 57.019 54.840 -1.044 0.000 0.755 409 L CB -1.311 39.877 42.059 -1.452 0.000 0.904 409 L HN 0.053 nan 8.230 nan 0.000 0.435 410 G N -0.978 107.643 108.800 -0.298 0.000 2.421 410 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.217 410 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.217 410 G C 1.421 176.333 174.900 0.021 0.000 1.143 410 G CA 0.569 45.588 45.100 -0.135 0.000 0.784 410 G HN 0.418 nan 8.290 nan 0.000 0.541 411 N N 0.639 119.406 118.700 0.112 0.000 2.188 411 N HA -0.017 4.722 4.740 -0.002 0.000 0.184 411 N C 2.173 177.829 175.510 0.243 0.000 1.018 411 N CA 0.612 53.855 53.050 0.322 0.000 0.858 411 N CB -0.134 38.600 38.487 0.411 0.000 0.989 411 N HN 0.331 nan 8.380 nan 0.000 0.426 412 I N 0.728 121.391 120.570 0.156 0.000 2.315 412 I HA -0.179 3.989 4.170 -0.002 0.000 0.248 412 I C 1.963 178.117 176.117 0.062 0.000 1.117 412 I CA 0.672 62.036 61.300 0.107 0.000 1.404 412 I CB -0.067 38.065 38.000 0.220 0.000 1.071 412 I HN 0.027 nan 8.210 nan 0.000 0.419 413 I N -0.101 120.516 120.570 0.079 0.000 2.142 413 I HA -0.310 3.858 4.170 -0.002 0.000 0.240 413 I C 2.510 178.732 176.117 0.175 0.000 1.078 413 I CA 1.339 62.720 61.300 0.135 0.000 1.343 413 I CB -0.248 37.820 38.000 0.113 0.000 1.046 413 I HN 0.200 nan 8.210 nan 0.000 0.405 414 M N -0.776 118.854 119.600 0.050 0.000 2.200 414 M HA -0.127 4.352 4.480 -0.002 0.000 0.265 414 M C 0.961 177.066 176.300 -0.325 0.000 1.066 414 M CA 1.802 57.013 55.300 -0.148 0.000 1.127 414 M CB -0.525 31.863 32.600 -0.353 0.000 1.379 414 M HN 0.222 nan 8.290 nan 0.000 0.420 415 Y N -1.037 119.258 120.300 -0.008 0.000 2.713 415 Y HA 0.460 5.009 4.550 -0.002 0.000 0.269 415 Y C 1.688 177.339 175.900 -0.415 0.000 1.106 415 Y CA -0.287 57.707 58.100 -0.178 0.000 1.174 415 Y CB -0.792 37.522 38.460 -0.244 0.000 1.186 415 Y HN 0.126 nan 8.280 nan 0.000 0.555 416 A N 1.005 123.600 122.820 -0.374 0.000 1.948 416 A HA -0.159 4.159 4.320 -0.002 0.000 0.220 416 A C -0.450 176.862 177.584 -0.453 0.000 1.177 416 A CA 1.692 53.465 52.037 -0.440 0.000 0.636 416 A CB -1.349 17.337 19.000 -0.523 0.000 0.815 416 A HN 0.281 nan 8.150 nan 0.000 0.449 417 P HA 0.021 nan 4.420 nan 0.000 0.237 417 P C 0.585 177.660 177.300 -0.375 0.000 1.178 417 P CA 1.184 64.061 63.100 -0.372 0.000 0.766 417 P CB -0.427 31.103 31.700 -0.284 0.000 0.876 418 T N -2.569 111.748 114.554 -0.395 0.000 2.899 418 T HA 0.131 4.479 4.350 -0.002 0.000 0.295 418 T C 1.070 175.352 174.700 -0.696 0.000 1.033 418 T CA -0.659 61.158 62.100 -0.471 0.000 1.084 418 T CB 0.672 69.091 68.868 -0.747 0.000 0.979 418 T HN -0.182 nan 8.240 nan 0.000 0.532 419 L N 1.530 122.213 121.223 -0.900 0.000 2.131 419 L HA 0.070 4.408 4.340 -0.002 0.000 0.210 419 L C 2.198 178.767 176.870 -0.501 0.000 1.092 419 L CA 1.379 55.650 54.840 -0.949 0.000 0.759 419 L CB -0.843 40.542 42.059 -1.124 0.000 0.903 419 L HN 0.903 nan 8.230 nan 0.000 0.435 420 W N -1.392 119.698 121.300 -0.350 0.000 2.523 420 W HA 0.235 4.893 4.660 -0.003 0.000 0.278 420 W C 1.861 178.247 176.519 -0.222 0.000 1.236 420 W CA 0.587 57.770 57.345 -0.269 0.000 1.306 420 W CB -1.112 28.227 29.460 -0.202 0.000 1.101 420 W HN 0.255 nan 8.180 nan 0.000 0.577 421 A N 1.723 124.120 122.820 -0.705 0.000 1.970 421 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 421 A C 2.223 179.653 177.584 -0.257 0.000 1.170 421 A CA 0.992 52.742 52.037 -0.477 0.000 0.645 421 A CB -0.580 17.966 19.000 -0.756 0.000 0.816 421 A HN 0.267 nan 8.150 nan 0.000 0.447 422 R N -1.079 119.191 120.500 -0.384 0.000 2.075 422 R HA 0.142 4.480 4.340 -0.002 0.000 0.226 422 R C 2.097 178.231 176.300 -0.278 0.000 1.114 422 R CA 1.459 57.345 56.100 -0.357 0.000 0.972 422 R CB -0.250 29.680 30.300 -0.617 0.000 0.869 422 R HN 0.470 nan 8.270 nan 0.000 0.437 423 M N -0.395 118.946 119.600 -0.432 0.000 2.334 423 M HA 0.036 4.515 4.480 -0.002 0.000 0.266 423 M C 1.785 178.025 176.300 -0.099 0.000 1.082 423 M CA 1.394 56.540 55.300 -0.257 0.000 1.141 423 M CB 0.288 32.674 32.600 -0.355 0.000 1.380 423 M HN 0.119 nan 8.290 nan 0.000 0.440 424 I N -1.008 119.359 120.570 -0.339 0.000 3.194 424 I HA -0.064 4.105 4.170 -0.002 0.000 0.271 424 I C 1.943 177.878 176.117 -0.303 0.000 1.150 424 I CA 0.331 61.154 61.300 -0.795 0.000 1.440 424 I CB 0.131 37.601 38.000 -0.884 0.000 1.276 424 I HN 0.136 nan 8.210 nan 0.000 0.457 425 L N -0.013 121.228 121.223 0.030 0.000 2.127 425 L HA -0.022 4.317 4.340 -0.002 0.000 0.203 425 L C 2.541 179.689 176.870 0.463 0.000 1.080 425 L CA 1.111 56.146 54.840 0.326 0.000 0.768 425 L CB -0.252 42.042 42.059 0.391 0.000 0.924 425 L HN 0.225 nan 8.230 nan 0.000 0.444 426 M N -0.624 119.217 119.600 0.402 0.000 2.086 426 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 426 M C 2.301 179.085 176.300 0.806 0.000 1.067 426 M CA 1.993 57.644 55.300 0.585 0.000 1.116 426 M CB -0.539 32.188 32.600 0.212 0.000 1.348 426 M HN 0.232 nan 8.290 nan 0.000 0.407 427 T N -1.327 113.650 114.554 0.705 0.000 2.622 427 T HA -0.241 4.107 4.350 -0.002 0.000 0.266 427 T C 1.681 176.673 174.700 0.488 0.000 1.047 427 T CA 1.990 64.504 62.100 0.691 0.000 1.159 427 T CB -0.608 68.708 68.868 0.747 0.000 0.863 427 T HN 0.457 nan 8.240 nan 0.000 0.422 428 H N 0.308 119.523 119.070 0.242 0.000 2.321 428 H HA 0.018 4.573 4.556 -0.002 0.000 0.300 428 H C 1.695 176.873 175.328 -0.250 0.000 1.087 428 H CA 1.540 57.584 56.048 -0.006 0.000 1.319 428 H CB -0.425 29.186 29.762 -0.252 0.000 1.379 428 H HN 0.360 nan 8.280 nan 0.000 0.501 429 F N -1.471 118.390 119.950 -0.149 0.000 2.512 429 F HA 0.061 4.586 4.527 -0.002 0.000 0.296 429 F C 1.738 177.299 175.800 -0.398 0.000 1.110 429 F CA 0.232 57.891 58.000 -0.569 0.000 1.446 429 F CB -0.279 37.912 39.000 -1.349 0.000 1.092 429 F HN 0.134 nan 8.300 nan 0.000 0.554 430 F N -0.696 119.317 119.950 0.105 0.000 2.206 430 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 430 F C 2.734 178.556 175.800 0.037 0.000 1.090 430 F CA 1.459 59.550 58.000 0.153 0.000 1.323 430 F CB -0.745 38.462 39.000 0.344 0.000 1.028 430 F HN -0.113 nan 8.300 nan 0.000 0.492 431 S N 0.352 116.129 115.700 0.128 0.000 2.382 431 S HA -0.166 4.302 4.470 -0.002 0.000 0.228 431 S C 2.080 176.635 174.600 -0.076 0.000 1.027 431 S CA 1.345 59.547 58.200 0.004 0.000 0.991 431 S CB -0.450 62.741 63.200 -0.014 0.000 0.823 431 S HN 0.326 nan 8.310 nan 0.000 0.469 432 I N 1.027 121.486 120.570 -0.186 0.000 2.252 432 I HA -0.128 4.040 4.170 -0.002 0.000 0.245 432 I C 2.134 178.205 176.117 -0.078 0.000 1.102 432 I CA 0.996 62.183 61.300 -0.188 0.000 1.385 432 I CB -0.269 37.536 38.000 -0.326 0.000 1.064 432 I HN 0.301 nan 8.210 nan 0.000 0.414 433 L N 0.007 121.193 121.223 -0.062 0.000 2.093 433 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 433 L C 2.518 179.408 176.870 0.034 0.000 1.085 433 L CA 1.024 55.860 54.840 -0.007 0.000 0.755 433 L CB -0.486 41.547 42.059 -0.044 0.000 0.904 433 L HN 0.261 nan 8.230 nan 0.000 0.435 434 L N 0.056 121.311 121.223 0.054 0.000 1.989 434 L HA -0.253 4.086 4.340 -0.002 0.000 0.211 434 L C 2.890 179.776 176.870 0.028 0.000 1.071 434 L CA 1.547 56.423 54.840 0.060 0.000 0.749 434 L CB -0.672 41.423 42.059 0.061 0.000 0.890 434 L HN 0.253 nan 8.230 nan 0.000 0.431 435 A N -1.228 121.595 122.820 0.005 0.000 1.978 435 A HA -0.206 4.112 4.320 -0.002 0.000 0.220 435 A C 2.024 179.612 177.584 0.007 0.000 1.170 435 A CA 1.461 53.495 52.037 -0.004 0.000 0.636 435 A CB -0.250 18.736 19.000 -0.024 0.000 0.810 435 A HN 0.471 nan 8.150 nan 0.000 0.448 436 Q N -1.759 118.051 119.800 0.016 0.000 2.282 436 Q HA 0.260 4.599 4.340 -0.002 0.000 0.206 436 Q C 0.569 176.590 176.000 0.035 0.000 0.878 436 Q CA 1.009 56.829 55.803 0.028 0.000 0.944 436 Q CB -0.373 28.390 28.738 0.042 0.000 1.100 436 Q HN 0.963 nan 8.270 nan 0.000 0.509 437 E N 1.153 121.375 120.200 0.036 0.000 2.328 437 E HA -0.271 4.078 4.350 -0.002 0.000 0.233 437 E C 0.411 177.041 176.600 0.050 0.000 1.219 437 E CA 1.465 57.891 56.400 0.043 0.000 0.717 437 E CB -2.836 26.885 29.700 0.035 0.000 1.210 437 E HN 0.622 nan 8.360 nan 0.000 0.381 438 Q N -1.426 118.408 119.800 0.057 0.000 2.159 438 Q HA 0.376 4.715 4.340 -0.002 0.000 0.217 438 Q C 1.709 177.754 176.000 0.075 0.000 0.818 438 Q CA -0.259 55.584 55.803 0.065 0.000 1.008 438 Q CB 0.365 29.147 28.738 0.073 0.000 1.148 438 Q HN 0.489 nan 8.270 nan 0.000 0.491 439 L N 1.314 122.586 121.223 0.081 0.000 2.137 439 L HA -0.258 4.081 4.340 -0.002 0.000 0.213 439 L C 2.349 179.284 176.870 0.109 0.000 1.085 439 L CA 2.603 57.506 54.840 0.104 0.000 0.760 439 L CB -0.694 41.455 42.059 0.150 0.000 0.893 439 L HN 0.452 nan 8.230 nan 0.000 0.434 440 E N -0.753 119.502 120.200 0.092 0.000 2.472 440 E HA -0.031 4.317 4.350 -0.002 0.000 0.196 440 E C 1.237 177.882 176.600 0.075 0.000 1.033 440 E CA 0.070 56.520 56.400 0.084 0.000 0.886 440 E CB -0.283 29.460 29.700 0.072 0.000 0.944 440 E HN 0.409 nan 8.360 nan 0.000 0.492 441 K N 1.179 121.624 120.400 0.074 0.000 2.412 441 K HA 0.416 4.734 4.320 -0.002 0.000 0.284 441 K C -0.123 176.521 176.600 0.074 0.000 1.046 441 K CA 0.163 56.491 56.287 0.069 0.000 0.999 441 K CB 0.702 33.242 32.500 0.067 0.000 0.941 441 K HN 0.239 nan 8.250 nan 0.000 0.474 442 A N 5.769 128.629 122.820 0.067 0.000 2.409 442 A HA 0.342 4.661 4.320 -0.002 0.000 0.262 442 A C -0.422 177.197 177.584 0.059 0.000 1.113 442 A CA -0.417 51.659 52.037 0.066 0.000 0.790 442 A CB 0.177 19.220 19.000 0.071 0.000 1.046 442 A HN 0.768 nan 8.150 nan 0.000 0.496 443 L N 2.205 123.448 121.223 0.034 0.000 2.346 443 L HA 0.357 4.696 4.340 -0.002 0.000 0.274 443 L C -0.865 175.991 176.870 -0.023 0.000 1.007 443 L CA -1.082 53.760 54.840 0.005 0.000 0.818 443 L CB 1.942 43.980 42.059 -0.034 0.000 1.284 443 L HN 0.580 nan 8.230 nan 0.000 0.424 444 D N 1.829 122.226 120.400 -0.006 0.000 2.348 444 D HA 0.364 5.003 4.640 -0.002 0.000 0.253 444 D C -0.255 175.991 176.300 -0.091 0.000 1.161 444 D CA 0.044 54.043 54.000 -0.001 0.000 0.876 444 D CB 1.144 41.973 40.800 0.049 0.000 1.160 444 D HN 0.572 nan 8.370 nan 0.000 0.459 445 C N 0.880 120.118 119.300 -0.102 0.000 3.213 445 C HA 0.704 5.163 4.460 -0.002 0.000 0.319 445 C C -0.911 174.021 174.990 -0.096 0.000 1.386 445 C CA -0.874 58.053 59.018 -0.153 0.000 1.494 445 C CB 1.356 28.944 27.740 -0.253 0.000 1.905 445 C HN 0.498 nan 8.230 nan 0.000 0.456 446 Q N 0.456 120.194 119.800 -0.102 0.000 2.337 446 Q HA 0.766 5.105 4.340 -0.002 0.000 0.266 446 Q C -1.412 174.531 176.000 -0.096 0.000 1.023 446 Q CA -0.351 55.414 55.803 -0.063 0.000 0.829 446 Q CB 2.375 31.085 28.738 -0.046 0.000 1.306 446 Q HN 0.718 nan 8.270 nan 0.000 0.449 447 I N 2.347 122.866 120.570 -0.085 0.000 2.468 447 I HA 0.204 4.373 4.170 -0.002 0.000 0.285 447 I C -1.076 175.000 176.117 -0.069 0.000 1.039 447 I CA -0.797 60.351 61.300 -0.252 0.000 1.074 447 I CB 1.150 38.721 38.000 -0.716 0.000 1.228 447 I HN 0.612 nan 8.210 nan 0.000 0.436 448 Y N 5.043 125.343 120.300 -0.000 0.000 3.491 448 Y HA -0.245 4.304 4.550 -0.002 0.000 0.215 448 Y C 1.517 177.368 175.900 -0.081 0.000 1.219 448 Y CA 1.093 59.179 58.100 -0.024 0.000 1.485 448 Y CB -2.008 36.412 38.460 -0.067 0.000 1.450 448 Y HN 1.009 nan 8.280 nan 0.000 0.603 449 G N -2.096 106.771 108.800 0.111 0.000 2.267 449 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.257 449 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.257 449 G C 0.513 175.417 174.900 0.007 0.000 0.998 449 G CA 0.276 45.403 45.100 0.046 0.000 0.620 449 G HN 1.590 nan 8.290 nan 0.000 0.529 450 A N -0.577 122.248 122.820 0.008 0.000 2.316 450 A HA 0.626 4.945 4.320 -0.002 0.000 0.284 450 A C 0.531 177.921 177.584 -0.323 0.000 1.115 450 A CA 0.413 52.313 52.037 -0.229 0.000 0.812 450 A CB 0.822 19.620 19.000 -0.336 0.000 1.064 450 A HN 0.990 nan 8.150 nan 0.000 0.489 451 C N 1.581 120.610 119.300 -0.452 0.000 2.307 451 C HA 0.637 5.096 4.460 -0.002 0.000 0.340 451 C C -0.787 173.813 174.990 -0.651 0.000 1.275 451 C CA -0.185 58.643 59.018 -0.317 0.000 1.811 451 C CB -1.222 26.491 27.740 -0.044 0.000 2.372 451 C HN 0.688 nan 8.230 nan 0.000 0.531 452 Y N 1.247 121.355 120.300 -0.319 0.000 2.409 452 Y HA 0.404 4.952 4.550 -0.002 0.000 0.343 452 Y C 0.548 176.327 175.900 -0.202 0.000 0.973 452 Y CA -0.413 57.458 58.100 -0.383 0.000 1.064 452 Y CB 1.310 39.466 38.460 -0.506 0.000 1.207 452 Y HN 0.527 nan 8.280 nan 0.000 0.452 453 S N 4.134 119.827 115.700 -0.011 0.000 2.452 453 S HA 0.623 5.092 4.470 -0.002 0.000 0.284 453 S C -0.532 174.113 174.600 0.074 0.000 1.171 453 S CA -0.422 57.824 58.200 0.076 0.000 1.064 453 S CB -0.089 63.199 63.200 0.147 0.000 0.967 453 S HN 0.431 nan 8.310 nan 0.000 0.484 454 I N 2.547 123.147 120.570 0.050 0.000 2.569 454 I HA 0.266 4.435 4.170 -0.002 0.000 0.290 454 I C -0.279 175.871 176.117 0.056 0.000 1.088 454 I CA -0.539 60.800 61.300 0.065 0.000 1.047 454 I CB 2.284 40.311 38.000 0.045 0.000 1.237 454 I HN 0.481 nan 8.210 nan 0.000 0.421 455 E N 7.106 127.357 120.200 0.084 0.000 2.223 455 E HA 0.164 4.512 4.350 -0.002 0.000 0.282 455 E C -1.744 174.924 176.600 0.114 0.000 1.046 455 E CA -1.515 54.940 56.400 0.091 0.000 0.857 455 E CB 1.069 30.825 29.700 0.093 0.000 1.055 455 E HN 0.310 nan 8.360 nan 0.000 0.409 456 P HA -0.180 nan 4.420 nan 0.000 0.218 456 P C 0.864 178.339 177.300 0.291 0.000 1.146 456 P CA 1.035 64.234 63.100 0.164 0.000 0.813 456 P CB 0.239 31.984 31.700 0.076 0.000 0.778 457 L N -0.971 120.395 121.223 0.237 0.000 2.362 457 L HA -0.110 4.228 4.340 -0.002 0.000 0.219 457 L C 1.077 178.059 176.870 0.186 0.000 1.134 457 L CA 1.135 56.124 54.840 0.248 0.000 0.807 457 L CB -0.562 41.602 42.059 0.175 0.000 0.927 457 L HN -0.059 nan 8.230 nan 0.000 0.447 458 D N -0.675 119.822 120.400 0.161 0.000 2.339 458 D HA 0.017 4.656 4.640 -0.002 0.000 0.217 458 D C 2.190 178.570 176.300 0.133 0.000 1.050 458 D CA 0.207 54.275 54.000 0.113 0.000 0.856 458 D CB 0.275 41.130 40.800 0.091 0.000 0.922 458 D HN 0.217 nan 8.370 nan 0.000 0.518 459 L N 0.991 122.339 121.223 0.208 0.000 1.990 459 L HA -0.169 4.170 4.340 -0.002 0.000 0.213 459 L C -0.429 176.559 176.870 0.196 0.000 1.072 459 L CA 1.709 56.688 54.840 0.231 0.000 0.755 459 L CB -1.545 40.726 42.059 0.353 0.000 0.889 459 L HN 0.068 nan 8.230 nan 0.000 0.432 460 P HA -0.203 nan 4.420 nan 0.000 0.215 460 P C 1.397 178.777 177.300 0.134 0.000 1.157 460 P CA 1.346 64.520 63.100 0.123 0.000 0.874 460 P CB 0.025 31.603 31.700 -0.203 0.000 0.790 461 Q N -0.983 118.821 119.800 0.007 0.000 2.124 461 Q HA -0.086 4.253 4.340 -0.002 0.000 0.202 461 Q C 2.167 178.159 176.000 -0.014 0.000 0.977 461 Q CA 1.233 57.022 55.803 -0.023 0.000 0.850 461 Q CB -0.826 27.884 28.738 -0.047 0.000 0.901 461 Q HN 0.285 nan 8.270 nan 0.000 0.429 462 I N -0.369 120.206 120.570 0.009 0.000 2.286 462 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 462 I C 1.826 177.954 176.117 0.018 0.000 1.104 462 I CA 0.920 62.196 61.300 -0.041 0.000 1.397 462 I CB -0.112 37.903 38.000 0.025 0.000 1.072 462 I HN 0.181 nan 8.210 nan 0.000 0.417 463 I N 0.464 121.095 120.570 0.102 0.000 2.353 463 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 463 I C 2.600 178.691 176.117 -0.042 0.000 1.119 463 I CA 1.181 62.531 61.300 0.084 0.000 1.417 463 I CB -0.345 37.660 38.000 0.008 0.000 1.078 463 I HN 0.277 nan 8.210 nan 0.000 0.421 464 E N 1.320 121.533 120.200 0.021 0.000 2.058 464 E HA -0.313 4.035 4.350 -0.002 0.000 0.194 464 E C 2.315 178.892 176.600 -0.039 0.000 0.997 464 E CA 1.444 57.852 56.400 0.012 0.000 0.801 464 E CB 0.046 29.843 29.700 0.160 0.000 0.746 464 E HN 0.206 nan 8.360 nan 0.000 0.450 465 R N 0.464 120.930 120.500 -0.058 0.000 2.073 465 R HA -0.077 4.261 4.340 -0.002 0.000 0.234 465 R C 2.404 178.614 176.300 -0.149 0.000 1.134 465 R CA 1.401 57.437 56.100 -0.107 0.000 0.952 465 R CB -0.401 29.806 30.300 -0.155 0.000 0.850 465 R HN 0.251 nan 8.270 nan 0.000 0.433 466 L N -1.237 119.880 121.223 -0.178 0.000 2.131 466 L HA -0.069 4.270 4.340 -0.002 0.000 0.206 466 L C 1.845 178.416 176.870 -0.498 0.000 1.087 466 L CA 1.087 55.715 54.840 -0.354 0.000 0.767 466 L CB -0.323 41.498 42.059 -0.396 0.000 0.917 466 L HN 0.395 nan 8.230 nan 0.000 0.441 467 H N -1.119 117.845 119.070 -0.177 0.000 3.058 467 H HA 0.308 4.863 4.556 -0.002 0.000 0.258 467 H C 0.900 176.125 175.328 -0.171 0.000 1.015 467 H CA 0.703 56.642 56.048 -0.181 0.000 1.210 467 H CB 1.155 30.788 29.762 -0.215 0.000 1.481 467 H HN 0.290 nan 8.280 nan 0.000 0.492 468 G N 1.037 109.797 108.800 -0.066 0.000 2.699 468 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.686 468 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.686 468 G C 0.479 175.305 174.900 -0.123 0.000 1.301 468 G CA -0.273 44.788 45.100 -0.064 0.000 0.816 468 G HN 0.184 nan 8.290 nan 0.000 0.595 469 L N 1.031 122.254 121.223 -0.000 0.000 2.362 469 L HA -0.030 4.309 4.340 -0.002 0.000 0.219 469 L C 3.059 179.963 176.870 0.056 0.000 1.134 469 L CA 1.838 56.758 54.840 0.133 0.000 0.807 469 L CB -0.366 41.857 42.059 0.272 0.000 0.927 469 L HN 0.873 nan 8.230 nan 0.000 0.447 470 S N -0.181 115.505 115.700 -0.023 0.000 2.469 470 S HA -0.124 4.344 4.470 -0.002 0.000 0.238 470 S C 2.071 176.601 174.600 -0.118 0.000 0.998 470 S CA 0.729 58.906 58.200 -0.039 0.000 0.957 470 S CB -0.278 62.895 63.200 -0.045 0.000 0.764 470 S HN 0.369 nan 8.310 nan 0.000 0.514 471 A N 0.660 123.322 122.820 -0.264 0.000 2.066 471 A HA 0.258 4.577 4.320 -0.002 0.000 0.218 471 A C 1.445 178.852 177.584 -0.295 0.000 1.157 471 A CA 0.665 52.478 52.037 -0.374 0.000 0.670 471 A CB -0.735 17.934 19.000 -0.552 0.000 0.804 471 A HN 0.567 nan 8.150 nan 0.000 0.453 472 F N -0.320 119.642 119.950 0.020 0.000 2.797 472 F HA 0.166 4.691 4.527 -0.002 0.000 0.302 472 F C 1.717 177.561 175.800 0.074 0.000 1.130 472 F CA 0.604 58.645 58.000 0.068 0.000 1.387 472 F CB 0.099 39.178 39.000 0.132 0.000 1.107 472 F HN 0.103 nan 8.300 nan 0.000 0.577 473 S N -0.911 114.891 115.700 0.170 0.000 2.687 473 S HA 0.292 4.761 4.470 -0.002 0.000 0.247 473 S C 0.497 175.158 174.600 0.103 0.000 1.050 473 S CA -0.309 57.976 58.200 0.142 0.000 1.063 473 S CB 0.409 63.682 63.200 0.122 0.000 1.039 473 S HN -0.006 nan 8.310 nan 0.000 0.580 474 L N 3.549 124.763 121.223 -0.015 0.000 2.485 474 L HA 0.286 4.625 4.340 -0.002 0.000 0.275 474 L C 0.437 177.208 176.870 -0.165 0.000 1.207 474 L CA 0.396 55.121 54.840 -0.192 0.000 0.855 474 L CB 0.055 41.877 42.059 -0.396 0.000 1.114 474 L HN 0.536 nan 8.230 nan 0.000 0.485 475 H N -1.518 117.312 119.070 -0.400 0.000 2.948 475 H HA 0.351 4.905 4.556 -0.002 0.000 0.315 475 H C -0.266 174.866 175.328 -0.328 0.000 1.360 475 H CA -0.749 55.111 56.048 -0.314 0.000 1.125 475 H CB 1.113 30.835 29.762 -0.068 0.000 1.844 475 H HN 0.381 nan 8.280 nan 0.000 0.529 476 S N -0.432 115.231 115.700 -0.061 0.000 3.711 476 S HA -0.229 4.239 4.470 -0.002 0.000 0.374 476 S C -0.651 173.936 174.600 -0.022 0.000 0.969 476 S CA 0.470 58.667 58.200 -0.004 0.000 1.198 476 S CB -2.399 60.743 63.200 -0.097 0.000 0.903 476 S HN 0.533 nan 8.310 nan 0.000 0.493 477 Y N 2.064 122.401 120.300 0.061 0.000 2.683 477 Y HA 0.166 4.714 4.550 -0.002 0.000 0.340 477 Y C 1.455 177.409 175.900 0.090 0.000 1.245 477 Y CA 0.591 58.732 58.100 0.068 0.000 1.485 477 Y CB 0.380 38.872 38.460 0.053 0.000 1.328 477 Y HN 0.518 nan 8.280 nan 0.000 0.603 478 S N 2.789 118.640 115.700 0.250 0.000 2.568 478 S HA 0.053 4.521 4.470 -0.002 0.000 0.282 478 S C -1.918 172.769 174.600 0.145 0.000 1.338 478 S CA -1.158 57.137 58.200 0.158 0.000 1.045 478 S CB 1.052 64.324 63.200 0.119 0.000 0.873 478 S HN 0.472 nan 8.310 nan 0.000 0.516 479 P HA -0.053 nan 4.420 nan 0.000 0.217 479 P C 1.688 179.033 177.300 0.075 0.000 1.148 479 P CA 1.699 64.850 63.100 0.085 0.000 0.828 479 P CB -0.420 31.320 31.700 0.066 0.000 0.783 480 G N -0.296 108.546 108.800 0.070 0.000 2.402 480 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.216 480 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.216 480 G C 1.658 176.594 174.900 0.060 0.000 1.162 480 G CA 0.774 45.906 45.100 0.054 0.000 0.777 480 G HN 0.247 nan 8.290 nan 0.000 0.539 481 E N 0.820 121.076 120.200 0.094 0.000 2.028 481 E HA -0.067 4.281 4.350 -0.002 0.000 0.191 481 E C 2.467 179.119 176.600 0.087 0.000 0.988 481 E CA 0.874 57.342 56.400 0.113 0.000 0.799 481 E CB -0.463 29.363 29.700 0.211 0.000 0.755 481 E HN 0.472 nan 8.360 nan 0.000 0.447 482 I N 0.856 121.485 120.570 0.099 0.000 2.151 482 I HA -0.352 3.816 4.170 -0.002 0.000 0.243 482 I C 2.303 178.451 176.117 0.052 0.000 1.080 482 I CA 1.640 62.983 61.300 0.072 0.000 1.339 482 I CB -0.506 37.552 38.000 0.097 0.000 1.039 482 I HN 0.239 nan 8.210 nan 0.000 0.409 483 N N 0.188 118.919 118.700 0.051 0.000 2.149 483 N HA -0.233 4.505 4.740 -0.002 0.000 0.188 483 N C 2.053 177.576 175.510 0.022 0.000 1.019 483 N CA 0.995 54.068 53.050 0.037 0.000 0.857 483 N CB -0.100 38.409 38.487 0.036 0.000 0.997 483 N HN 0.308 nan 8.380 nan 0.000 0.426 484 R N 1.114 121.623 120.500 0.015 0.000 2.075 484 R HA -0.060 4.278 4.340 -0.002 0.000 0.232 484 R C 2.086 178.366 176.300 -0.033 0.000 1.126 484 R CA 0.869 56.962 56.100 -0.012 0.000 0.963 484 R CB -0.159 30.129 30.300 -0.021 0.000 0.858 484 R HN -0.015 nan 8.270 nan 0.000 0.435 485 V N 1.224 121.125 119.914 -0.021 0.000 2.237 485 V HA -0.255 3.863 4.120 -0.002 0.000 0.245 485 V C 2.517 178.607 176.094 -0.008 0.000 1.046 485 V CA 2.048 64.329 62.300 -0.032 0.000 1.007 485 V CB -0.915 30.915 31.823 0.012 0.000 0.638 485 V HN 0.569 nan 8.190 nan 0.000 0.445 486 A N 0.877 123.708 122.820 0.019 0.000 1.892 486 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 486 A C 2.511 180.112 177.584 0.029 0.000 1.188 486 A CA 2.767 54.825 52.037 0.036 0.000 0.631 486 A CB -0.893 18.134 19.000 0.045 0.000 0.822 486 A HN 0.716 nan 8.150 nan 0.000 0.447 487 S N -1.158 114.553 115.700 0.018 0.000 2.428 487 S HA -0.184 4.284 4.470 -0.002 0.000 0.230 487 S C 1.997 176.603 174.600 0.010 0.000 1.014 487 S CA 1.081 59.291 58.200 0.018 0.000 0.957 487 S CB -1.462 61.747 63.200 0.014 0.000 0.784 487 S HN 0.815 nan 8.310 nan 0.000 0.499 488 C N 1.890 121.182 119.300 -0.013 0.000 2.435 488 C HA 0.150 4.609 4.460 -0.002 0.000 0.279 488 C C 2.496 177.482 174.990 -0.007 0.000 1.321 488 C CA 0.394 59.394 59.018 -0.029 0.000 1.752 488 C CB -1.678 26.007 27.740 -0.091 0.000 1.959 488 C HN 0.670 nan 8.230 nan 0.000 0.500 489 L N 0.213 121.440 121.223 0.007 0.000 2.072 489 L HA -0.038 4.301 4.340 -0.002 0.000 0.205 489 L C 3.008 179.891 176.870 0.023 0.000 1.079 489 L CA 1.461 56.318 54.840 0.029 0.000 0.752 489 L CB -0.870 41.230 42.059 0.070 0.000 0.906 489 L HN 0.281 nan 8.230 nan 0.000 0.436 490 R N 0.531 121.052 120.500 0.036 0.000 2.083 490 R HA -0.194 4.145 4.340 -0.002 0.000 0.237 490 R C 2.398 178.754 176.300 0.094 0.000 1.137 490 R CA 1.578 57.709 56.100 0.052 0.000 0.951 490 R CB -0.275 30.058 30.300 0.055 0.000 0.851 490 R HN 0.241 nan 8.270 nan 0.000 0.434 491 K N 0.346 120.799 120.400 0.088 0.000 2.063 491 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 491 K C 1.456 178.182 176.600 0.211 0.000 1.048 491 K CA 1.277 57.642 56.287 0.130 0.000 0.928 491 K CB 0.070 32.614 32.500 0.073 0.000 0.713 491 K HN 0.020 nan 8.250 nan 0.000 0.442 492 L N -0.220 121.062 121.223 0.098 0.000 2.509 492 L HA 0.181 4.520 4.340 -0.002 0.000 0.222 492 L C 1.069 177.835 176.870 -0.173 0.000 1.123 492 L CA 1.293 56.173 54.840 0.067 0.000 0.856 492 L CB 0.136 42.215 42.059 0.034 0.000 0.985 492 L HN 0.502 nan 8.230 nan 0.000 0.456 493 G N -0.257 108.309 108.800 -0.390 0.000 2.176 493 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.252 493 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.252 493 G C 0.235 174.976 174.900 -0.265 0.000 1.024 493 G CA 0.224 44.897 45.100 -0.712 0.000 0.755 493 G HN 0.120 nan 8.290 nan 0.000 0.507 494 V N 0.904 120.766 119.914 -0.087 0.000 2.686 494 V HA 0.364 4.483 4.120 -0.002 0.000 0.295 494 V C -1.112 175.040 176.094 0.098 0.000 1.055 494 V CA -1.301 61.037 62.300 0.063 0.000 1.050 494 V CB 1.233 33.130 31.823 0.123 0.000 0.984 494 V HN 0.175 nan 8.190 nan 0.000 0.482 495 P HA 0.114 nan 4.420 nan 0.000 0.266 495 P C -2.419 174.988 177.300 0.180 0.000 1.195 495 P CA -0.701 62.421 63.100 0.035 0.000 0.768 495 P CB -0.208 31.348 31.700 -0.240 0.000 0.838 496 P HA 0.031 nan 4.420 nan 0.000 0.271 496 P C 0.871 178.332 177.300 0.269 0.000 1.233 496 P CA 0.056 63.248 63.100 0.153 0.000 0.789 496 P CB 0.679 32.426 31.700 0.079 0.000 0.951 497 L N 0.399 121.786 121.223 0.273 0.000 2.265 497 L HA -0.169 4.170 4.340 -0.002 0.000 0.215 497 L C 2.826 179.881 176.870 0.309 0.000 1.117 497 L CA 1.426 56.471 54.840 0.342 0.000 0.782 497 L CB -0.825 41.356 42.059 0.203 0.000 0.914 497 L HN 0.495 nan 8.230 nan 0.000 0.441 498 R N 0.104 120.721 120.500 0.195 0.000 2.092 498 R HA -0.092 4.247 4.340 -0.002 0.000 0.231 498 R C 1.977 178.354 176.300 0.129 0.000 1.119 498 R CA 1.351 57.543 56.100 0.153 0.000 0.970 498 R CB -0.791 29.561 30.300 0.086 0.000 0.864 498 R HN 0.120 nan 8.270 nan 0.000 0.440 499 V N 0.629 120.566 119.914 0.038 0.000 2.343 499 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 499 V C 1.986 178.042 176.094 -0.062 0.000 1.051 499 V CA 2.007 64.247 62.300 -0.100 0.000 1.036 499 V CB -0.715 30.926 31.823 -0.303 0.000 0.654 499 V HN 0.414 nan 8.190 nan 0.000 0.451 500 W N 0.001 121.409 121.300 0.180 0.000 2.358 500 W HA -0.105 4.554 4.660 -0.002 0.000 0.303 500 W C 2.753 179.476 176.519 0.340 0.000 1.208 500 W CA 1.461 58.952 57.345 0.242 0.000 1.274 500 W CB -0.314 29.285 29.460 0.232 0.000 1.138 500 W HN 0.036 nan 8.180 nan 0.000 0.515 501 R N -0.161 120.677 120.500 0.562 0.000 2.083 501 R HA -0.242 4.097 4.340 -0.002 0.000 0.237 501 R C 2.064 178.493 176.300 0.215 0.000 1.137 501 R CA 2.197 58.583 56.100 0.476 0.000 0.951 501 R CB -0.774 29.783 30.300 0.428 0.000 0.851 501 R HN 0.257 nan 8.270 nan 0.000 0.434 502 H N 0.255 119.386 119.070 0.101 0.000 2.319 502 H HA -0.059 4.496 4.556 -0.002 0.000 0.299 502 H C 2.115 177.432 175.328 -0.018 0.000 1.092 502 H CA 2.253 58.308 56.048 0.011 0.000 1.302 502 H CB 0.101 29.853 29.762 -0.017 0.000 1.373 502 H HN 0.142 nan 8.280 nan 0.000 0.497 503 R N -0.315 120.201 120.500 0.027 0.000 2.081 503 R HA -0.062 4.276 4.340 -0.002 0.000 0.235 503 R C 2.559 178.819 176.300 -0.068 0.000 1.131 503 R CA 1.003 57.083 56.100 -0.033 0.000 0.960 503 R CB -0.299 30.020 30.300 0.031 0.000 0.856 503 R HN 0.396 nan 8.270 nan 0.000 0.436 504 A N 1.177 124.010 122.820 0.021 0.000 1.933 504 A HA -0.180 4.138 4.320 -0.002 0.000 0.218 504 A C 2.060 179.405 177.584 -0.399 0.000 1.175 504 A CA 1.231 53.177 52.037 -0.152 0.000 0.628 504 A CB -0.339 18.665 19.000 0.006 0.000 0.814 504 A HN 0.218 nan 8.150 nan 0.000 0.444 505 R N -0.587 119.723 120.500 -0.318 0.000 2.083 505 R HA -0.127 4.212 4.340 -0.002 0.000 0.237 505 R C 2.686 178.804 176.300 -0.303 0.000 1.137 505 R CA 1.623 57.536 56.100 -0.312 0.000 0.951 505 R CB -0.426 29.714 30.300 -0.267 0.000 0.851 505 R HN 0.577 nan 8.270 nan 0.000 0.434 506 S N 0.155 115.675 115.700 -0.300 0.000 2.356 506 S HA -0.106 4.363 4.470 -0.002 0.000 0.223 506 S C 2.049 176.498 174.600 -0.252 0.000 1.032 506 S CA 1.390 59.442 58.200 -0.247 0.000 1.005 506 S CB -0.178 62.891 63.200 -0.219 0.000 0.867 506 S HN 0.127 nan 8.310 nan 0.000 0.449 507 V N 2.709 122.432 119.914 -0.318 0.000 2.332 507 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 507 V C 2.751 178.534 176.094 -0.518 0.000 1.055 507 V CA 2.294 64.353 62.300 -0.402 0.000 1.038 507 V CB -0.944 30.572 31.823 -0.512 0.000 0.651 507 V HN 0.517 nan 8.190 nan 0.000 0.450 508 R N 0.350 120.455 120.500 -0.659 0.000 2.096 508 R HA -0.217 4.121 4.340 -0.002 0.000 0.240 508 R C 2.284 178.446 176.300 -0.230 0.000 1.139 508 R CA 1.947 57.778 56.100 -0.448 0.000 0.952 508 R CB -0.472 29.619 30.300 -0.347 0.000 0.854 508 R HN 0.492 nan 8.270 nan 0.000 0.436 509 A N 0.650 123.345 122.820 -0.208 0.000 1.898 509 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 509 A C 2.196 179.718 177.584 -0.104 0.000 1.181 509 A CA 1.372 53.327 52.037 -0.137 0.000 0.620 509 A CB -0.385 18.537 19.000 -0.131 0.000 0.819 509 A HN 0.315 nan 8.150 nan 0.000 0.442 510 R N -0.477 119.955 120.500 -0.113 0.000 2.081 510 R HA -0.025 4.313 4.340 -0.002 0.000 0.235 510 R C 2.022 178.299 176.300 -0.037 0.000 1.131 510 R CA 1.484 57.542 56.100 -0.069 0.000 0.960 510 R CB -0.493 29.766 30.300 -0.069 0.000 0.856 510 R HN 0.561 nan 8.270 nan 0.000 0.436 511 L N -0.145 121.050 121.223 -0.046 0.000 2.027 511 L HA -0.164 4.174 4.340 -0.002 0.000 0.206 511 L C 2.209 179.081 176.870 0.003 0.000 1.074 511 L CA 1.117 55.962 54.840 0.008 0.000 0.745 511 L CB -0.431 41.641 42.059 0.021 0.000 0.898 511 L HN 0.196 nan 8.230 nan 0.000 0.433 512 L N -0.837 120.369 121.223 -0.027 0.000 2.042 512 L HA -0.224 4.114 4.340 -0.002 0.000 0.210 512 L C 2.711 179.571 176.870 -0.016 0.000 1.076 512 L CA 1.153 55.979 54.840 -0.023 0.000 0.749 512 L CB -0.510 41.522 42.059 -0.045 0.000 0.893 512 L HN 0.197 nan 8.230 nan 0.000 0.432 513 S N -0.699 114.986 115.700 -0.024 0.000 2.420 513 S HA -0.233 4.236 4.470 -0.002 0.000 0.237 513 S C 1.823 176.422 174.600 -0.003 0.000 1.023 513 S CA 1.193 59.383 58.200 -0.017 0.000 0.991 513 S CB -0.206 62.980 63.200 -0.023 0.000 0.792 513 S HN 0.492 nan 8.310 nan 0.000 0.488 514 Q N 0.164 119.969 119.800 0.008 0.000 2.389 514 Q HA 0.215 4.553 4.340 -0.002 0.000 0.204 514 Q C 1.350 177.365 176.000 0.024 0.000 0.944 514 Q CA 0.371 56.187 55.803 0.021 0.000 0.908 514 Q CB -0.083 28.678 28.738 0.038 0.000 1.002 514 Q HN 0.551 nan 8.270 nan 0.000 0.493 515 G N 0.376 109.188 108.800 0.021 0.000 2.806 515 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.236 515 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.236 515 G C 0.477 175.397 174.900 0.033 0.000 1.387 515 G CA -0.106 45.008 45.100 0.022 0.000 0.884 515 G HN 0.670 nan 8.290 nan 0.000 0.560 516 G N -0.763 108.056 108.800 0.031 0.000 2.594 516 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.297 516 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.297 516 G C 1.267 176.195 174.900 0.046 0.000 1.273 516 G CA 1.537 46.659 45.100 0.036 0.000 0.974 516 G HN 1.489 nan 8.290 nan 0.000 0.552 517 R N 0.354 120.887 120.500 0.054 0.000 2.096 517 R HA 0.053 4.391 4.340 -0.002 0.000 0.235 517 R C 3.190 179.544 176.300 0.090 0.000 1.127 517 R CA 1.859 57.999 56.100 0.065 0.000 0.968 517 R CB -0.635 29.708 30.300 0.072 0.000 0.861 517 R HN 0.679 nan 8.270 nan 0.000 0.440 518 A N 1.634 124.514 122.820 0.100 0.000 1.908 518 A HA -0.144 4.174 4.320 -0.002 0.000 0.218 518 A C 2.426 180.062 177.584 0.086 0.000 1.181 518 A CA 1.802 53.912 52.037 0.121 0.000 0.627 518 A CB -0.611 18.457 19.000 0.114 0.000 0.818 518 A HN 0.393 nan 8.150 nan 0.000 0.445 519 A N -1.058 121.799 122.820 0.061 0.000 1.933 519 A HA -0.056 4.262 4.320 -0.002 0.000 0.218 519 A C 2.275 179.895 177.584 0.060 0.000 1.175 519 A CA 2.213 54.276 52.037 0.043 0.000 0.628 519 A CB -1.244 17.773 19.000 0.029 0.000 0.814 519 A HN 0.451 nan 8.150 nan 0.000 0.444 520 T N -0.412 114.189 114.554 0.079 0.000 2.684 520 T HA -0.228 4.120 4.350 -0.002 0.000 0.267 520 T C 1.918 176.686 174.700 0.114 0.000 1.036 520 T CA 1.693 63.866 62.100 0.121 0.000 1.148 520 T CB -0.810 68.081 68.868 0.038 0.000 0.863 520 T HN 0.597 nan 8.240 nan 0.000 0.436 521 C N 1.425 120.758 119.300 0.054 0.000 2.413 521 C HA 0.010 4.469 4.460 -0.002 0.000 0.276 521 C C 3.122 178.124 174.990 0.019 0.000 1.248 521 C CA 0.437 59.444 59.018 -0.019 0.000 1.742 521 C CB -1.644 26.069 27.740 -0.044 0.000 2.017 521 C HN 0.742 nan 8.230 nan 0.000 0.481 522 G N 0.177 109.021 108.800 0.074 0.000 2.421 522 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.216 522 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.216 522 G C 1.622 176.562 174.900 0.066 0.000 1.171 522 G CA 1.200 46.365 45.100 0.108 0.000 0.775 522 G HN 0.640 nan 8.290 nan 0.000 0.543 523 K N -0.860 119.540 120.400 0.001 0.000 2.002 523 K HA -0.099 4.219 4.320 -0.002 0.000 0.209 523 K C 2.256 178.699 176.600 -0.260 0.000 1.048 523 K CA 1.395 57.600 56.287 -0.137 0.000 0.930 523 K CB -0.271 32.121 32.500 -0.180 0.000 0.714 523 K HN 0.419 nan 8.250 nan 0.000 0.438 524 Y N 0.489 120.616 120.300 -0.288 0.000 2.262 524 Y HA 0.029 4.577 4.550 -0.002 0.000 0.295 524 Y C 1.975 177.641 175.900 -0.391 0.000 1.121 524 Y CA 0.711 58.467 58.100 -0.574 0.000 1.144 524 Y CB -0.050 37.744 38.460 -1.111 0.000 1.043 524 Y HN -0.054 nan 8.280 nan 0.000 0.528 525 L N -1.717 119.411 121.223 -0.158 0.000 2.201 525 L HA -0.117 4.221 4.340 -0.002 0.000 0.212 525 L C 0.649 177.277 176.870 -0.403 0.000 1.105 525 L CA 1.288 55.966 54.840 -0.270 0.000 0.775 525 L CB -0.339 41.346 42.059 -0.623 0.000 0.913 525 L HN 0.180 nan 8.230 nan 0.000 0.440 526 F N -1.771 118.164 119.950 -0.025 0.000 2.735 526 F HA 0.187 4.713 4.527 -0.002 0.000 0.308 526 F C 1.585 177.105 175.800 -0.467 0.000 1.112 526 F CA -0.424 57.372 58.000 -0.339 0.000 1.235 526 F CB -0.456 38.334 39.000 -0.349 0.000 1.027 526 F HN -0.092 nan 8.300 nan 0.000 0.528 527 N N 1.085 119.732 118.700 -0.090 0.000 2.364 527 N HA -0.194 4.544 4.740 -0.002 0.000 0.183 527 N C 1.933 177.425 175.510 -0.030 0.000 1.022 527 N CA 1.633 54.633 53.050 -0.083 0.000 0.883 527 N CB -0.164 38.285 38.487 -0.064 0.000 0.965 527 N HN 0.531 nan 8.380 nan 0.000 0.438 528 W N -0.734 120.606 121.300 0.067 0.000 2.595 528 W HA 0.201 4.859 4.660 -0.002 0.000 0.257 528 W C 1.355 177.930 176.519 0.094 0.000 1.267 528 W CA 0.582 57.975 57.345 0.080 0.000 1.300 528 W CB -0.777 28.744 29.460 0.102 0.000 1.120 528 W HN 0.037 nan 8.180 nan 0.000 0.618 529 A N 1.671 124.070 122.820 -0.701 0.000 1.970 529 A HA 0.122 4.441 4.320 -0.002 0.000 0.216 529 A C 1.170 178.603 177.584 -0.253 0.000 1.170 529 A CA 1.436 53.017 52.037 -0.760 0.000 0.645 529 A CB -0.905 17.455 19.000 -1.066 0.000 0.816 529 A HN 0.143 nan 8.150 nan 0.000 0.447 530 V N -4.462 115.338 119.914 -0.191 0.000 2.547 530 V HA 0.798 4.916 4.120 -0.002 0.000 0.299 530 V C 1.041 177.104 176.094 -0.052 0.000 1.040 530 V CA -0.211 62.024 62.300 -0.109 0.000 0.913 530 V CB 0.869 32.617 31.823 -0.124 0.000 0.992 530 V HN 0.341 nan 8.190 nan 0.000 0.449 531 K N 2.052 122.433 120.400 -0.032 0.000 2.103 531 K HA 0.180 4.498 4.320 -0.002 0.000 0.204 531 K C 1.371 177.952 176.600 -0.032 0.000 1.052 531 K CA 1.662 57.937 56.287 -0.019 0.000 0.945 531 K CB -1.293 31.201 32.500 -0.010 0.000 0.722 531 K HN 1.461 nan 8.250 nan 0.000 0.443 532 T N 2.294 116.824 114.554 -0.040 0.000 3.455 532 T HA 0.459 4.808 4.350 -0.002 0.000 0.286 532 T C 0.113 174.781 174.700 -0.054 0.000 1.157 532 T CA -0.363 61.711 62.100 -0.043 0.000 1.090 532 T CB -0.604 68.238 68.868 -0.043 0.000 1.112 532 T HN 0.295 nan 8.240 nan 0.000 0.779 533 K N 2.004 122.373 120.400 -0.050 0.000 2.350 533 K HA 0.490 4.808 4.320 -0.002 0.000 0.279 533 K C 0.057 176.615 176.600 -0.070 0.000 1.027 533 K CA -0.318 55.934 56.287 -0.058 0.000 0.969 533 K CB 0.654 33.128 32.500 -0.044 0.000 0.954 533 K HN 0.435 nan 8.250 nan 0.000 0.474 534 L N 2.323 123.488 121.223 -0.096 0.000 2.454 534 L HA 0.395 4.733 4.340 -0.002 0.000 0.256 534 L C 0.311 177.102 176.870 -0.131 0.000 1.136 534 L CA 0.307 55.077 54.840 -0.116 0.000 0.804 534 L CB 0.672 42.641 42.059 -0.150 0.000 1.181 534 L HN 0.583 nan 8.230 nan 0.000 0.469 535 K N 2.196 122.515 120.400 -0.135 0.000 2.292 535 K HA 0.550 4.868 4.320 -0.002 0.000 0.270 535 K C -1.064 175.430 176.600 -0.178 0.000 1.062 535 K CA -0.591 55.626 56.287 -0.116 0.000 0.916 535 K CB -0.054 32.407 32.500 -0.066 0.000 1.166 535 K HN 0.355 nan 8.250 nan 0.000 0.458 536 L N 3.569 124.674 121.223 -0.195 0.000 2.278 536 L HA 0.409 4.747 4.340 -0.002 0.000 0.287 536 L C 1.069 177.961 176.870 0.036 0.000 1.072 536 L CA -0.187 54.494 54.840 -0.264 0.000 0.819 536 L CB 0.127 42.042 42.059 -0.240 0.000 1.176 536 L HN 0.883 nan 8.230 nan 0.000 0.435 537 T N 1.517 116.153 114.554 0.136 0.000 2.940 537 T HA 0.678 5.027 4.350 -0.002 0.000 0.288 537 T C -2.646 172.196 174.700 0.236 0.000 1.033 537 T CA -2.398 59.801 62.100 0.164 0.000 1.033 537 T CB 1.633 70.559 68.868 0.098 0.000 1.079 537 T HN 0.236 nan 8.240 nan 0.000 0.496 538 P HA 0.096 nan 4.420 nan 0.000 0.259 538 P C -0.559 176.775 177.300 0.058 0.000 1.163 538 P CA 0.274 63.433 63.100 0.097 0.000 0.760 538 P CB -0.032 31.705 31.700 0.061 0.000 0.762 539 I N 6.876 127.438 120.570 -0.013 0.000 2.337 539 I HA 0.109 4.277 4.170 -0.002 0.000 0.291 539 I C -1.133 174.960 176.117 -0.040 0.000 1.046 539 I CA -1.907 59.349 61.300 -0.073 0.000 1.324 539 I CB 1.077 38.944 38.000 -0.221 0.000 1.409 539 I HN 0.309 nan 8.210 nan 0.000 0.494 540 P HA -0.296 nan 4.420 nan 0.000 0.217 540 P C 1.522 178.806 177.300 -0.026 0.000 1.158 540 P CA 1.572 64.663 63.100 -0.015 0.000 0.887 540 P CB 0.215 31.910 31.700 -0.007 0.000 0.792 541 A N -0.341 122.458 122.820 -0.035 0.000 1.978 541 A HA -0.161 4.158 4.320 -0.002 0.000 0.220 541 A C 2.326 179.881 177.584 -0.047 0.000 1.170 541 A CA 2.157 54.172 52.037 -0.037 0.000 0.636 541 A CB -1.545 17.433 19.000 -0.036 0.000 0.810 541 A HN 0.222 nan 8.150 nan 0.000 0.448 542 A N 0.472 123.258 122.820 -0.057 0.000 1.908 542 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 542 A C 2.460 180.004 177.584 -0.066 0.000 1.181 542 A CA 2.385 54.384 52.037 -0.064 0.000 0.627 542 A CB -1.080 17.887 19.000 -0.054 0.000 0.818 542 A HN 1.149 nan 8.150 nan 0.000 0.445 543 S N -1.012 114.658 115.700 -0.049 0.000 2.507 543 S HA 0.005 4.473 4.470 -0.002 0.000 0.235 543 S C 1.782 176.353 174.600 -0.049 0.000 0.988 543 S CA 1.321 59.494 58.200 -0.046 0.000 0.944 543 S CB -0.522 62.660 63.200 -0.030 0.000 0.762 543 S HN 0.804 nan 8.310 nan 0.000 0.526 544 R N 0.535 121.006 120.500 -0.049 0.000 2.308 544 R HA 0.569 4.907 4.340 -0.002 0.000 0.202 544 R C 0.829 177.095 176.300 -0.056 0.000 0.898 544 R CA 0.278 56.352 56.100 -0.043 0.000 1.046 544 R CB -0.892 29.390 30.300 -0.030 0.000 1.026 544 R HN 0.570 nan 8.270 nan 0.000 0.512 545 L N 2.394 123.568 121.223 -0.082 0.000 2.477 545 L HA 0.118 4.457 4.340 -0.002 0.000 0.272 545 L C -0.277 176.512 176.870 -0.134 0.000 1.157 545 L CA -0.174 54.598 54.840 -0.113 0.000 0.889 545 L CB 1.096 43.053 42.059 -0.170 0.000 1.158 545 L HN 0.341 nan 8.230 nan 0.000 0.473 546 D N 4.095 124.434 120.400 -0.102 0.000 2.416 546 D HA 0.119 4.757 4.640 -0.002 0.000 0.240 546 D C 0.646 176.844 176.300 -0.170 0.000 1.250 546 D CA 0.084 54.028 54.000 -0.093 0.000 0.967 546 D CB 0.453 41.233 40.800 -0.033 0.000 1.059 546 D HN 0.413 nan 8.370 nan 0.000 0.512 547 L N 2.624 123.678 121.223 -0.281 0.000 2.769 547 L HA 0.129 4.467 4.340 -0.002 0.000 0.240 547 L C 0.557 177.265 176.870 -0.270 0.000 1.163 547 L CA -0.211 54.281 54.840 -0.580 0.000 0.962 547 L CB -0.196 41.416 42.059 -0.745 0.000 1.258 547 L HN 0.366 nan 8.230 nan 0.000 0.513 548 S N -0.533 115.121 115.700 -0.076 0.000 2.531 548 S HA 0.457 4.926 4.470 -0.002 0.000 0.279 548 S C 1.149 175.807 174.600 0.096 0.000 1.305 548 S CA 0.363 58.576 58.200 0.021 0.000 1.058 548 S CB 1.502 64.706 63.200 0.007 0.000 0.899 548 S HN 0.508 nan 8.310 nan 0.000 0.493 549 G N 2.418 111.290 108.800 0.120 0.000 2.253 549 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.209 549 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.209 549 G C 0.465 175.476 174.900 0.186 0.000 0.997 549 G CA 0.080 45.209 45.100 0.049 0.000 0.640 549 G HN 0.650 nan 8.290 nan 0.000 0.496 550 W N 0.361 121.618 121.300 -0.072 0.000 2.407 550 W HA 0.482 5.140 4.660 -0.002 0.000 0.305 550 W C 1.192 177.398 176.519 -0.521 0.000 1.196 550 W CA 1.342 58.491 57.345 -0.327 0.000 1.311 550 W CB -0.266 28.910 29.460 -0.472 0.000 1.135 550 W HN 0.171 nan 8.180 nan 0.000 0.514 551 F N -0.792 119.341 119.950 0.305 0.000 2.542 551 F HA 0.288 4.814 4.527 -0.002 0.000 0.323 551 F C 0.519 176.477 175.800 0.263 0.000 1.411 551 F CA -0.318 57.870 58.000 0.313 0.000 1.124 551 F CB -0.014 39.116 39.000 0.217 0.000 1.331 551 F HN -0.397 nan 8.300 nan 0.000 0.560 552 V N -0.035 120.091 119.914 0.354 0.000 2.911 552 V HA 0.579 4.697 4.120 -0.002 0.000 0.237 552 V C 0.848 177.071 176.094 0.216 0.000 1.156 552 V CA 0.621 63.063 62.300 0.237 0.000 1.180 552 V CB 0.560 32.500 31.823 0.194 0.000 0.932 552 V HN 0.366 nan 8.190 nan 0.000 0.483 553 A N -0.631 122.278 122.820 0.149 0.000 2.587 553 A HA 0.775 5.094 4.320 -0.002 0.000 0.293 553 A C -0.254 176.938 177.584 -0.655 0.000 1.087 553 A CA 0.090 52.043 52.037 -0.140 0.000 0.692 553 A CB 1.249 20.038 19.000 -0.351 0.000 1.291 553 A HN 0.388 nan 8.150 nan 0.000 0.407 554 G N -0.971 107.158 108.800 -1.119 0.000 2.356 554 G HA2 0.535 4.494 3.960 -0.002 0.000 0.298 554 G HA3 0.535 4.494 3.960 -0.002 0.000 0.298 554 G C -0.869 173.364 174.900 -1.112 0.000 1.145 554 G CA -0.066 44.035 45.100 -1.666 0.000 0.850 554 G HN 0.601 nan 8.290 nan 0.000 0.487 555 Y N 0.972 121.050 120.300 -0.371 0.000 2.742 555 Y HA 0.299 4.848 4.550 -0.002 0.000 0.248 555 Y C 1.238 177.053 175.900 -0.142 0.000 1.132 555 Y CA -0.817 57.166 58.100 -0.195 0.000 1.142 555 Y CB 0.526 38.900 38.460 -0.144 0.000 1.222 555 Y HN 0.499 nan 8.280 nan 0.000 0.575 556 S N 0.739 116.406 115.700 -0.055 0.000 2.525 556 S HA 0.366 4.834 4.470 -0.002 0.000 0.285 556 S C 1.393 176.008 174.600 0.026 0.000 1.283 556 S CA 1.342 59.542 58.200 -0.001 0.000 1.072 556 S CB 0.108 63.314 63.200 0.011 0.000 0.867 556 S HN 1.032 nan 8.310 nan 0.000 0.492 557 G N 3.584 112.402 108.800 0.030 0.000 2.205 557 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.261 557 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.261 557 G C 0.841 175.769 174.900 0.046 0.000 0.980 557 G CA 0.366 45.491 45.100 0.042 0.000 0.632 557 G HN 1.281 nan 8.290 nan 0.000 0.533 558 G N -0.140 108.690 108.800 0.049 0.000 2.985 558 G HA2 0.384 4.342 3.960 -0.002 0.000 0.209 558 G HA3 0.384 4.342 3.960 -0.002 0.000 0.209 558 G C 0.471 175.389 174.900 0.030 0.000 1.165 558 G CA 1.157 46.300 45.100 0.073 0.000 0.776 558 G HN 1.245 nan 8.290 nan 0.000 0.541 559 D N -0.438 119.950 120.400 -0.020 0.000 2.705 559 D HA -0.160 4.478 4.640 -0.002 0.000 0.240 559 D C -0.159 176.075 176.300 -0.110 0.000 1.137 559 D CA 0.319 54.283 54.000 -0.062 0.000 0.677 559 D CB -1.155 39.625 40.800 -0.033 0.000 1.049 559 D HN 0.110 nan 8.370 nan 0.000 0.427 560 I N 1.520 121.982 120.570 -0.180 0.000 2.378 560 I HA 0.318 4.487 4.170 -0.002 0.000 0.291 560 I C -0.131 175.740 176.117 -0.409 0.000 0.992 560 I CA -0.719 60.362 61.300 -0.364 0.000 1.154 560 I CB 1.189 38.817 38.000 -0.620 0.000 1.315 560 I HN 0.093 nan 8.210 nan 0.000 0.448 561 Y N 6.168 126.141 120.300 -0.544 0.000 2.328 561 Y HA 0.459 5.008 4.550 -0.003 0.000 0.336 561 Y C -0.395 175.200 175.900 -0.508 0.000 0.960 561 Y CA -0.353 57.453 58.100 -0.489 0.000 1.134 561 Y CB 1.057 39.337 38.460 -0.301 0.000 1.166 561 Y HN 0.600 nan 8.280 nan 0.000 0.464 562 H N 0.000 118.480 119.070 -0.983 0.000 2.539 562 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 562 H CA 0.000 55.604 56.048 -0.740 0.000 1.023 562 H CB 0.000 29.268 29.762 -0.823 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496