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 3gnv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.574 174.600 -0.043 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 2 M N 2.797 122.358 119.600 -0.064 0.000 2.363 2 M HA 0.392 4.872 4.480 -0.000 0.000 0.343 2 M C 1.705 177.893 176.300 -0.186 0.000 1.165 2 M CA -0.458 54.791 55.300 -0.085 0.000 1.046 2 M CB 1.337 33.908 32.600 -0.049 0.000 1.648 2 M HN 1.047 nan 8.290 nan 0.000 0.452 3 S N 2.110 117.641 115.700 -0.282 0.000 2.383 3 S HA -0.108 4.361 4.470 -0.000 0.000 0.229 3 S C 0.029 174.209 174.600 -0.700 0.000 1.030 3 S CA 1.184 59.095 58.200 -0.482 0.000 1.002 3 S CB -0.243 62.627 63.200 -0.549 0.000 0.829 3 S HN 0.651 nan 8.310 nan 0.000 0.467 4 Y N -0.236 119.908 120.300 -0.260 0.000 2.552 4 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 4 Y C -0.260 175.346 175.900 -0.491 0.000 1.094 4 Y CA -0.954 56.872 58.100 -0.457 0.000 1.028 4 Y CB 1.984 40.084 38.460 -0.600 0.000 1.321 4 Y HN -0.136 nan 8.280 nan 0.000 0.456 5 T N 1.650 115.945 114.554 -0.432 0.000 2.863 5 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 5 T C -1.374 172.999 174.700 -0.545 0.000 1.009 5 T CA -0.773 61.116 62.100 -0.352 0.000 0.989 5 T CB 0.809 69.602 68.868 -0.125 0.000 1.004 5 T HN 0.460 nan 8.240 nan 0.000 0.455 6 W N 0.890 122.244 121.300 0.091 0.000 2.736 6 W HA 0.395 5.055 4.660 -0.000 0.000 0.335 6 W C 1.513 178.060 176.519 0.047 0.000 1.059 6 W CA -0.937 56.446 57.345 0.063 0.000 1.226 6 W CB 1.230 30.711 29.460 0.035 0.000 1.416 6 W HN 0.802 nan 8.180 nan 0.000 0.505 7 T N -2.066 112.657 114.554 0.282 0.000 3.014 7 T HA 0.258 4.608 4.350 -0.000 0.000 0.263 7 T C 1.494 176.281 174.700 0.146 0.000 1.078 7 T CA 1.098 63.297 62.100 0.165 0.000 1.135 7 T CB -0.106 68.836 68.868 0.124 0.000 0.895 7 T HN 1.211 nan 8.240 nan 0.000 0.480 8 G N 1.199 110.099 108.800 0.168 0.000 2.218 8 G HA2 0.041 4.000 3.960 -0.000 0.000 0.216 8 G HA3 0.041 4.000 3.960 -0.000 0.000 0.216 8 G C 0.342 175.275 174.900 0.055 0.000 0.994 8 G CA -0.130 45.022 45.100 0.087 0.000 0.637 8 G HN 1.123 nan 8.290 nan 0.000 0.505 9 A N 1.225 124.092 122.820 0.078 0.000 2.511 9 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 9 A C 0.583 178.183 177.584 0.027 0.000 1.069 9 A CA 0.204 52.273 52.037 0.053 0.000 0.763 9 A CB 0.287 19.328 19.000 0.068 0.000 1.001 9 A HN 0.814 nan 8.150 nan 0.000 0.498 10 L N 2.128 123.350 121.223 -0.002 0.000 2.452 10 L HA 0.230 4.570 4.340 -0.000 0.000 0.267 10 L C 0.604 177.459 176.870 -0.024 0.000 1.188 10 L CA 0.104 54.924 54.840 -0.034 0.000 0.821 10 L CB 0.338 42.379 42.059 -0.030 0.000 1.102 10 L HN 0.564 nan 8.230 nan 0.000 0.470 11 I N 1.848 122.383 120.570 -0.058 0.000 2.363 11 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 11 I C 0.224 176.331 176.117 -0.016 0.000 1.075 11 I CA -0.129 61.151 61.300 -0.034 0.000 1.333 11 I CB 0.328 38.288 38.000 -0.067 0.000 1.415 11 I HN 0.661 nan 8.210 nan 0.000 0.502 12 T N 5.092 119.647 114.554 0.002 0.000 2.855 12 T HA 0.590 4.940 4.350 -0.000 0.000 0.281 12 T C -2.528 172.184 174.700 0.021 0.000 1.007 12 T CA -2.131 59.974 62.100 0.008 0.000 1.009 12 T CB 1.850 70.723 68.868 0.008 0.000 0.983 12 T HN 0.241 nan 8.240 nan 0.000 0.455 13 P HA 0.300 nan 4.420 nan 0.000 0.279 13 P C 0.571 177.890 177.300 0.032 0.000 1.252 13 P CA -0.793 62.328 63.100 0.035 0.000 0.811 13 P CB 0.839 32.561 31.700 0.035 0.000 1.035 14 C N -0.655 118.668 119.300 0.038 0.000 3.104 14 C HA 0.796 5.256 4.460 -0.000 0.000 0.284 14 C C 0.740 175.746 174.990 0.027 0.000 1.326 14 C CA -0.302 58.734 59.018 0.030 0.000 1.725 14 C CB -1.026 26.733 27.740 0.032 0.000 2.156 14 C HN 0.620 nan 8.230 nan 0.000 0.638 15 A N 0.647 123.486 122.820 0.032 0.000 2.524 15 A HA 0.901 5.221 4.320 -0.000 0.000 0.286 15 A C -0.049 177.557 177.584 0.037 0.000 1.203 15 A CA 0.065 52.121 52.037 0.031 0.000 0.736 15 A CB 0.101 19.122 19.000 0.035 0.000 1.322 15 A HN 1.121 nan 8.150 nan 0.000 0.424 16 A N -0.271 122.571 122.820 0.037 0.000 2.425 16 A HA 0.538 4.858 4.320 -0.000 0.000 0.242 16 A C -0.068 177.554 177.584 0.064 0.000 1.077 16 A CA 0.191 52.255 52.037 0.046 0.000 0.781 16 A CB -0.087 18.938 19.000 0.042 0.000 1.020 16 A HN 0.667 nan 8.150 nan 0.000 0.494 17 E N 0.733 120.978 120.200 0.076 0.000 2.224 17 E HA 0.314 4.664 4.350 -0.000 0.000 0.265 17 E C -1.099 175.582 176.600 0.135 0.000 0.878 17 E CA -0.704 55.757 56.400 0.101 0.000 0.759 17 E CB 1.622 31.373 29.700 0.087 0.000 1.164 17 E HN 0.584 nan 8.360 nan 0.000 0.414 18 E N 1.097 121.414 120.200 0.194 0.000 2.216 18 E HA 0.194 4.544 4.350 -0.000 0.000 0.279 18 E C 0.059 176.886 176.600 0.379 0.000 0.997 18 E CA -0.083 56.478 56.400 0.269 0.000 0.817 18 E CB 1.748 31.617 29.700 0.281 0.000 1.096 18 E HN 0.614 nan 8.360 nan 0.000 0.393 19 S N 1.955 117.878 115.700 0.373 0.000 2.628 19 S HA 0.206 4.676 4.470 -0.000 0.000 0.246 19 S C 0.399 175.290 174.600 0.485 0.000 1.062 19 S CA -0.361 58.062 58.200 0.371 0.000 1.028 19 S CB 0.663 64.003 63.200 0.233 0.000 0.985 19 S HN 0.116 nan 8.310 nan 0.000 0.551 20 K N 1.986 122.643 120.400 0.428 0.000 2.185 20 K HA 0.439 4.759 4.320 -0.000 0.000 0.269 20 K C -0.862 175.927 176.600 0.316 0.000 0.987 20 K CA -0.718 55.789 56.287 0.367 0.000 0.865 20 K CB 2.038 34.668 32.500 0.217 0.000 1.090 20 K HN 0.296 nan 8.250 nan 0.000 0.450 21 L N 5.241 126.697 121.223 0.387 0.000 2.513 21 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 21 L C -2.237 174.610 176.870 -0.038 0.000 1.187 21 L CA -0.717 54.184 54.840 0.102 0.000 0.895 21 L CB -0.051 42.185 42.059 0.296 0.000 1.147 21 L HN 0.411 nan 8.230 nan 0.000 0.483 22 P HA 0.175 nan 4.420 nan 0.000 0.272 22 P C -0.760 176.419 177.300 -0.201 0.000 1.240 22 P CA -0.043 62.950 63.100 -0.180 0.000 0.791 22 P CB 0.416 31.992 31.700 -0.207 0.000 0.978 23 I N 1.901 122.330 120.570 -0.236 0.000 2.312 23 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 23 I C 0.417 176.447 176.117 -0.145 0.000 1.031 23 I CA 0.167 61.306 61.300 -0.267 0.000 1.293 23 I CB -0.018 37.809 38.000 -0.288 0.000 1.403 23 I HN 0.360 nan 8.210 nan 0.000 0.484 24 N N 7.003 125.638 118.700 -0.108 0.000 2.369 24 N HA 0.350 5.090 4.740 -0.000 0.000 0.287 24 N C -2.236 173.249 175.510 -0.041 0.000 1.067 24 N CA -1.298 51.710 53.050 -0.069 0.000 0.888 24 N CB 2.493 40.938 38.487 -0.070 0.000 1.616 24 N HN 0.039 nan 8.380 nan 0.000 0.482 25 P HA -0.157 nan 4.420 nan 0.000 0.216 25 P C 0.936 178.234 177.300 -0.005 0.000 1.154 25 P CA 1.279 64.367 63.100 -0.019 0.000 0.865 25 P CB 0.296 31.984 31.700 -0.020 0.000 0.789 26 L N -0.867 120.356 121.223 0.001 0.000 2.068 26 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 26 L C 2.580 179.501 176.870 0.084 0.000 1.076 26 L CA 1.868 56.730 54.840 0.036 0.000 0.753 26 L CB -1.236 40.824 42.059 0.001 0.000 0.910 26 L HN 0.070 nan 8.230 nan 0.000 0.439 27 S N -0.615 115.109 115.700 0.040 0.000 2.423 27 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 27 S C 1.693 176.300 174.600 0.012 0.000 1.014 27 S CA 1.388 59.606 58.200 0.030 0.000 0.965 27 S CB -0.569 62.640 63.200 0.015 0.000 0.785 27 S HN 0.370 nan 8.310 nan 0.000 0.495 28 N N 2.064 120.771 118.700 0.010 0.000 2.331 28 N HA -0.052 4.688 4.740 -0.000 0.000 0.180 28 N C 1.774 177.284 175.510 -0.001 0.000 1.019 28 N CA 1.246 54.305 53.050 0.015 0.000 0.881 28 N CB -0.308 38.185 38.487 0.009 0.000 0.972 28 N HN 0.643 nan 8.380 nan 0.000 0.435 29 S N -0.885 114.813 115.700 -0.004 0.000 2.461 29 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 29 S C 1.720 176.298 174.600 -0.037 0.000 1.005 29 S CA 0.243 58.425 58.200 -0.030 0.000 0.942 29 S CB -0.218 62.976 63.200 -0.009 0.000 0.776 29 S HN 0.260 nan 8.310 nan 0.000 0.514 30 L N 0.496 121.683 121.223 -0.059 0.000 2.084 30 L HA 0.543 4.883 4.340 -0.000 0.000 0.202 30 L C 0.390 177.275 176.870 0.025 0.000 1.074 30 L CA 1.256 56.052 54.840 -0.074 0.000 0.757 30 L CB -0.189 41.601 42.059 -0.448 0.000 0.918 30 L HN 0.528 nan 8.230 nan 0.000 0.444 31 L N -1.007 120.214 121.223 -0.004 0.000 2.476 31 L HA 0.362 4.702 4.340 -0.000 0.000 0.269 31 L C 0.257 177.139 176.870 0.020 0.000 0.965 31 L CA -0.531 54.311 54.840 0.004 0.000 0.845 31 L CB 1.552 43.630 42.059 0.032 0.000 1.259 31 L HN -0.058 nan 8.230 nan 0.000 0.403 32 R N 0.611 121.080 120.500 -0.052 0.000 2.206 32 R HA 0.197 4.537 4.340 -0.000 0.000 0.198 32 R C 0.207 176.576 176.300 0.116 0.000 0.986 32 R CA 0.614 56.724 56.100 0.017 0.000 1.029 32 R CB 0.020 30.287 30.300 -0.056 0.000 0.966 32 R HN 0.590 nan 8.270 nan 0.000 0.487 33 H N 1.627 120.721 119.070 0.040 0.000 2.799 33 H HA 0.041 4.597 4.556 -0.000 0.000 0.225 33 H C 0.826 176.132 175.328 -0.037 0.000 1.904 33 H CA -0.256 55.766 56.048 -0.044 0.000 1.344 33 H CB 0.017 29.769 29.762 -0.018 0.000 1.744 33 H HN 0.394 nan 8.280 nan 0.000 0.542 34 H N 0.393 119.567 119.070 0.173 0.000 2.456 34 H HA -0.127 4.429 4.556 -0.000 0.000 0.296 34 H C 0.643 176.070 175.328 0.166 0.000 1.079 34 H CA 1.003 57.140 56.048 0.147 0.000 1.322 34 H CB -0.116 29.708 29.762 0.104 0.000 1.388 34 H HN 0.525 nan 8.280 nan 0.000 0.538 35 N N 0.370 118.995 118.700 -0.124 0.000 2.571 35 N HA 0.014 4.753 4.740 -0.000 0.000 0.189 35 N C 1.283 176.849 175.510 0.094 0.000 1.154 35 N CA 0.363 53.428 53.050 0.026 0.000 0.907 35 N CB 0.043 38.483 38.487 -0.077 0.000 0.977 35 N HN 0.383 nan 8.380 nan 0.000 0.449 36 M N -0.002 119.671 119.600 0.123 0.000 2.509 36 M HA 0.101 4.581 4.480 -0.000 0.000 0.250 36 M C -0.196 176.260 176.300 0.261 0.000 1.132 36 M CA 0.331 55.731 55.300 0.166 0.000 1.080 36 M CB 0.787 33.473 32.600 0.143 0.000 1.408 36 M HN -0.148 nan 8.290 nan 0.000 0.484 37 V N 1.465 121.546 119.914 0.279 0.000 2.394 37 V HA 0.338 4.458 4.120 -0.000 0.000 0.282 37 V C -0.824 175.504 176.094 0.390 0.000 1.031 37 V CA -0.703 61.769 62.300 0.287 0.000 0.881 37 V CB 0.592 32.590 31.823 0.291 0.000 0.982 37 V HN 0.315 nan 8.190 nan 0.000 0.451 38 Y N 2.798 123.188 120.300 0.151 0.000 2.615 38 Y HA 0.929 5.479 4.550 -0.000 0.000 0.341 38 Y C -0.432 175.382 175.900 -0.143 0.000 1.089 38 Y CA -1.540 56.619 58.100 0.098 0.000 1.049 38 Y CB 1.667 40.191 38.460 0.107 0.000 1.296 38 Y HN 0.665 nan 8.280 nan 0.000 0.470 39 A N 1.443 124.157 122.820 -0.176 0.000 2.342 39 A HA 0.664 4.984 4.320 -0.000 0.000 0.323 39 A C -0.161 177.468 177.584 0.074 0.000 1.125 39 A CA -0.449 51.369 52.037 -0.364 0.000 0.785 39 A CB 0.440 19.017 19.000 -0.704 0.000 1.221 39 A HN 1.056 nan 8.150 nan 0.000 0.463 40 T N 0.404 115.021 114.554 0.105 0.000 2.926 40 T HA 0.508 4.858 4.350 -0.000 0.000 0.307 40 T C 0.475 175.234 174.700 0.098 0.000 1.059 40 T CA 0.452 62.660 62.100 0.180 0.000 1.122 40 T CB 0.527 69.513 68.868 0.197 0.000 0.972 40 T HN 1.358 nan 8.240 nan 0.000 0.545 41 T N -2.097 112.515 114.554 0.097 0.000 2.864 41 T HA 0.499 4.849 4.350 -0.000 0.000 0.289 41 T C 1.352 176.083 174.700 0.051 0.000 1.082 41 T CA -0.303 61.840 62.100 0.072 0.000 1.009 41 T CB 1.332 70.245 68.868 0.076 0.000 1.234 41 T HN 0.714 nan 8.240 nan 0.000 0.526 42 S N -0.134 115.590 115.700 0.040 0.000 2.500 42 S HA -0.100 4.370 4.470 -0.000 0.000 0.239 42 S C 1.794 176.396 174.600 0.004 0.000 0.989 42 S CA 0.338 58.549 58.200 0.019 0.000 0.951 42 S CB -0.672 62.539 63.200 0.018 0.000 0.759 42 S HN 0.714 nan 8.310 nan 0.000 0.523 43 R N 1.552 122.060 120.500 0.014 0.000 2.159 43 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 43 R C 2.195 178.487 176.300 -0.013 0.000 1.131 43 R CA 1.557 57.658 56.100 0.002 0.000 0.982 43 R CB -0.394 29.914 30.300 0.013 0.000 0.868 43 R HN 0.723 nan 8.270 nan 0.000 0.453 44 S N -1.108 114.588 115.700 -0.007 0.000 2.557 44 S HA 0.255 4.725 4.470 -0.000 0.000 0.223 44 S C 1.669 176.245 174.600 -0.041 0.000 0.969 44 S CA 0.111 58.299 58.200 -0.020 0.000 0.927 44 S CB 0.926 64.125 63.200 -0.000 0.000 0.806 44 S HN 0.276 nan 8.310 nan 0.000 0.489 45 A N 2.418 125.205 122.820 -0.054 0.000 1.877 45 A HA -0.046 4.273 4.320 -0.000 0.000 0.216 45 A C 2.401 179.892 177.584 -0.154 0.000 1.186 45 A CA 1.794 53.777 52.037 -0.090 0.000 0.620 45 A CB -1.585 17.357 19.000 -0.096 0.000 0.822 45 A HN 0.635 nan 8.150 nan 0.000 0.443 46 S N -0.183 115.419 115.700 -0.163 0.000 2.390 46 S HA -0.266 4.204 4.470 -0.000 0.000 0.234 46 S C 1.925 176.430 174.600 -0.159 0.000 1.063 46 S CA 2.080 60.164 58.200 -0.192 0.000 1.108 46 S CB -0.669 62.450 63.200 -0.135 0.000 0.975 46 S HN 0.485 nan 8.310 nan 0.000 0.442 47 L N 0.564 121.727 121.223 -0.100 0.000 2.042 47 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 47 L C 2.874 179.709 176.870 -0.059 0.000 1.076 47 L CA 1.782 56.581 54.840 -0.068 0.000 0.749 47 L CB -0.549 41.481 42.059 -0.048 0.000 0.893 47 L HN 0.294 nan 8.230 nan 0.000 0.432 48 R N 0.441 120.902 120.500 -0.065 0.000 2.081 48 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 48 R C 2.233 178.497 176.300 -0.059 0.000 1.131 48 R CA 1.609 57.687 56.100 -0.038 0.000 0.960 48 R CB -0.469 29.812 30.300 -0.031 0.000 0.856 48 R HN 0.385 nan 8.270 nan 0.000 0.436 49 Q N 0.145 119.836 119.800 -0.182 0.000 2.077 49 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 49 Q C 2.110 178.059 176.000 -0.084 0.000 0.989 49 Q CA 2.263 57.887 55.803 -0.299 0.000 0.853 49 Q CB -0.196 28.087 28.738 -0.759 0.000 0.907 49 Q HN 0.320 nan 8.270 nan 0.000 0.418 50 K N 0.868 121.226 120.400 -0.071 0.000 2.001 50 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 50 K C 2.054 178.733 176.600 0.131 0.000 1.050 50 K CA 1.562 57.873 56.287 0.040 0.000 0.934 50 K CB -0.069 32.438 32.500 0.012 0.000 0.718 50 K HN 0.075 nan 8.250 nan 0.000 0.443 51 K N 0.241 120.704 120.400 0.105 0.000 2.113 51 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 51 K C 1.884 178.678 176.600 0.322 0.000 1.047 51 K CA 1.174 57.557 56.287 0.162 0.000 0.928 51 K CB -0.132 32.430 32.500 0.103 0.000 0.716 51 K HN 0.000 nan 8.250 nan 0.000 0.446 52 V N 1.234 121.319 119.914 0.285 0.000 3.649 52 V HA -0.024 4.096 4.120 -0.000 0.000 0.275 52 V C -0.068 176.190 176.094 0.274 0.000 1.281 52 V CA 0.815 63.317 62.300 0.336 0.000 1.143 52 V CB 0.348 32.286 31.823 0.192 0.000 0.892 52 V HN 0.180 nan 8.190 nan 0.000 0.441 53 T N 2.910 117.671 114.554 0.345 0.000 2.809 53 T HA 0.628 4.978 4.350 -0.000 0.000 0.296 53 T C -0.808 174.067 174.700 0.291 0.000 1.015 53 T CA -0.185 62.082 62.100 0.278 0.000 0.954 53 T CB 0.422 69.569 68.868 0.464 0.000 0.950 53 T HN 0.330 nan 8.240 nan 0.000 0.450 54 F N -0.126 119.926 119.950 0.171 0.000 2.773 54 F HA 0.705 5.232 4.527 -0.000 0.000 0.314 54 F C -0.915 174.924 175.800 0.065 0.000 1.160 54 F CA -1.615 56.447 58.000 0.103 0.000 0.920 54 F CB 0.730 39.781 39.000 0.085 0.000 1.323 54 F HN 0.244 nan 8.300 nan 0.000 0.457 55 D N 0.113 120.688 120.400 0.292 0.000 2.312 55 D HA 0.620 5.260 4.640 -0.000 0.000 0.248 55 D C -1.048 175.383 176.300 0.219 0.000 1.086 55 D CA -0.074 54.021 54.000 0.158 0.000 0.948 55 D CB 0.950 41.816 40.800 0.111 0.000 1.162 55 D HN 0.603 nan 8.370 nan 0.000 0.446 56 R N 1.457 122.025 120.500 0.113 0.000 2.621 56 R HA 0.514 4.854 4.340 -0.000 0.000 0.292 56 R C -1.148 175.184 176.300 0.052 0.000 0.969 56 R CA -0.762 55.405 56.100 0.111 0.000 0.887 56 R CB 1.314 31.658 30.300 0.073 0.000 1.180 56 R HN 0.310 nan 8.270 nan 0.000 0.450 57 L N 2.445 123.696 121.223 0.045 0.000 2.322 57 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 57 L C -0.685 176.187 176.870 0.005 0.000 1.014 57 L CA -0.177 54.672 54.840 0.015 0.000 0.815 57 L CB 1.662 43.726 42.059 0.007 0.000 1.247 57 L HN 0.703 nan 8.230 nan 0.000 0.421 58 Q N 2.749 122.542 119.800 -0.011 0.000 2.275 58 Q HA 0.532 4.871 4.340 -0.000 0.000 0.266 58 Q C -1.845 174.133 176.000 -0.036 0.000 1.002 58 Q CA -0.384 55.406 55.803 -0.020 0.000 0.761 58 Q CB 2.273 30.989 28.738 -0.036 0.000 1.255 58 Q HN 0.428 nan 8.270 nan 0.000 0.446 59 V N 5.707 125.604 119.914 -0.030 0.000 2.357 59 V HA 0.418 4.538 4.120 -0.000 0.000 0.284 59 V C -0.055 176.037 176.094 -0.003 0.000 1.018 59 V CA -0.611 61.668 62.300 -0.034 0.000 0.841 59 V CB 1.169 32.969 31.823 -0.038 0.000 0.991 59 V HN 0.749 nan 8.190 nan 0.000 0.437 60 L N 4.836 126.020 121.223 -0.065 0.000 2.399 60 L HA 0.728 5.068 4.340 -0.000 0.000 0.265 60 L C -0.081 176.813 176.870 0.041 0.000 1.089 60 L CA -0.375 54.404 54.840 -0.102 0.000 0.802 60 L CB 1.357 43.211 42.059 -0.342 0.000 1.180 60 L HN 0.795 nan 8.230 nan 0.000 0.454 61 D N -1.791 118.700 120.400 0.152 0.000 2.752 61 D HA 0.133 4.773 4.640 -0.000 0.000 0.313 61 D C -0.147 176.238 176.300 0.142 0.000 1.225 61 D CA -0.552 53.530 54.000 0.137 0.000 0.976 61 D CB 0.688 41.586 40.800 0.163 0.000 1.443 61 D HN 0.301 nan 8.370 nan 0.000 0.515 62 D N -0.995 119.425 120.400 0.034 0.000 2.178 62 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 62 D C 1.628 177.939 176.300 0.019 0.000 0.974 62 D CA 1.120 55.111 54.000 -0.015 0.000 0.841 62 D CB -0.148 40.582 40.800 -0.118 0.000 0.953 62 D HN 0.402 nan 8.370 nan 0.000 0.478 63 H N -0.520 118.632 119.070 0.138 0.000 2.353 63 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 63 H C 1.966 177.354 175.328 0.099 0.000 1.090 63 H CA 0.892 57.015 56.048 0.125 0.000 1.327 63 H CB -0.539 29.327 29.762 0.173 0.000 1.383 63 H HN 0.301 nan 8.280 nan 0.000 0.508 64 Y N 1.837 122.198 120.300 0.101 0.000 2.114 64 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 64 Y C 2.697 178.563 175.900 -0.057 0.000 1.143 64 Y CA 1.549 59.585 58.100 -0.108 0.000 1.135 64 Y CB -0.024 38.291 38.460 -0.241 0.000 0.980 64 Y HN -0.047 nan 8.280 nan 0.000 0.499 65 R N -0.007 120.600 120.500 0.179 0.000 2.092 65 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 65 R C 1.748 178.051 176.300 0.005 0.000 1.119 65 R CA 1.447 57.600 56.100 0.088 0.000 0.970 65 R CB -0.349 30.012 30.300 0.102 0.000 0.864 65 R HN 0.381 nan 8.270 nan 0.000 0.440 66 D N 0.175 120.588 120.400 0.022 0.000 2.092 66 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 66 D C 1.946 178.237 176.300 -0.016 0.000 0.994 66 D CA 1.146 55.156 54.000 0.015 0.000 0.828 66 D CB -0.254 40.577 40.800 0.052 0.000 0.963 66 D HN -0.022 nan 8.370 nan 0.000 0.450 67 V N 1.092 120.976 119.914 -0.048 0.000 2.407 67 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 67 V C 2.564 178.593 176.094 -0.109 0.000 1.055 67 V CA 0.887 63.140 62.300 -0.078 0.000 1.049 67 V CB -0.375 31.371 31.823 -0.128 0.000 0.662 67 V HN 0.237 nan 8.190 nan 0.000 0.455 68 L N -0.251 120.851 121.223 -0.201 0.000 2.012 68 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 68 L C 2.661 179.479 176.870 -0.085 0.000 1.073 68 L CA 1.975 56.703 54.840 -0.187 0.000 0.748 68 L CB -0.300 41.626 42.059 -0.223 0.000 0.891 68 L HN 0.306 nan 8.230 nan 0.000 0.431 69 K N -0.413 119.954 120.400 -0.055 0.000 2.147 69 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 69 K C 1.871 178.460 176.600 -0.017 0.000 1.049 69 K CA 1.530 57.801 56.287 -0.027 0.000 0.936 69 K CB -0.028 32.465 32.500 -0.012 0.000 0.722 69 K HN 0.446 nan 8.250 nan 0.000 0.446 70 E N 0.367 120.560 120.200 -0.012 0.000 2.107 70 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 70 E C 1.991 178.594 176.600 0.005 0.000 0.982 70 E CA 1.064 57.467 56.400 0.005 0.000 0.809 70 E CB -0.005 29.707 29.700 0.021 0.000 0.756 70 E HN 0.265 nan 8.360 nan 0.000 0.459 71 M N 0.722 120.323 119.600 0.001 0.000 2.099 71 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 71 M C 2.131 178.410 176.300 -0.034 0.000 1.067 71 M CA 1.500 56.791 55.300 -0.014 0.000 1.124 71 M CB -0.158 32.433 32.600 -0.015 0.000 1.353 71 M HN -0.078 nan 8.290 nan 0.000 0.410 72 K N 0.473 120.851 120.400 -0.036 0.000 2.074 72 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 72 K C 2.121 178.709 176.600 -0.020 0.000 1.048 72 K CA 1.547 57.815 56.287 -0.031 0.000 0.926 72 K CB -0.427 32.055 32.500 -0.030 0.000 0.713 72 K HN 0.330 nan 8.250 nan 0.000 0.444 73 A N 1.916 124.727 122.820 -0.015 0.000 1.908 73 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 73 A C 1.947 179.523 177.584 -0.012 0.000 1.181 73 A CA 1.716 53.747 52.037 -0.009 0.000 0.627 73 A CB -0.311 18.686 19.000 -0.004 0.000 0.818 73 A HN 0.219 nan 8.150 nan 0.000 0.445 74 K N -0.593 119.796 120.400 -0.019 0.000 2.062 74 K HA 0.055 4.374 4.320 -0.000 0.000 0.205 74 K C 2.340 178.919 176.600 -0.034 0.000 1.051 74 K CA 0.896 57.166 56.287 -0.028 0.000 0.941 74 K CB -0.333 32.144 32.500 -0.038 0.000 0.719 74 K HN 0.417 nan 8.250 nan 0.000 0.440 75 A N 1.323 124.121 122.820 -0.036 0.000 1.958 75 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 75 A C 2.134 179.711 177.584 -0.012 0.000 1.178 75 A CA 2.086 54.108 52.037 -0.026 0.000 0.642 75 A CB -0.704 18.287 19.000 -0.016 0.000 0.816 75 A HN 0.208 nan 8.150 nan 0.000 0.453 76 S N -0.431 115.263 115.700 -0.009 0.000 2.440 76 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 76 S C 2.074 176.671 174.600 -0.004 0.000 1.010 76 S CA 1.796 59.994 58.200 -0.003 0.000 0.972 76 S CB -0.686 62.513 63.200 -0.003 0.000 0.774 76 S HN 0.944 nan 8.310 nan 0.000 0.501 77 T N -0.325 114.223 114.554 -0.011 0.000 2.951 77 T HA 0.061 4.411 4.350 -0.000 0.000 0.268 77 T C 0.764 175.456 174.700 -0.013 0.000 1.073 77 T CA 0.255 62.348 62.100 -0.012 0.000 1.134 77 T CB -0.494 68.364 68.868 -0.017 0.000 0.884 77 T HN 0.083 nan 8.240 nan 0.000 0.479 78 V N 1.972 121.877 119.914 -0.015 0.000 2.686 78 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 78 V C 0.140 176.230 176.094 -0.006 0.000 1.055 78 V CA -0.581 61.709 62.300 -0.017 0.000 1.050 78 V CB 1.082 32.891 31.823 -0.023 0.000 0.984 78 V HN 0.450 nan 8.190 nan 0.000 0.482 79 K N 3.208 123.604 120.400 -0.006 0.000 2.413 79 K HA 0.740 5.060 4.320 -0.000 0.000 0.257 79 K C -0.808 175.792 176.600 -0.001 0.000 0.946 79 K CA -0.418 55.870 56.287 0.001 0.000 0.823 79 K CB 1.552 34.054 32.500 0.003 0.000 1.109 79 K HN 0.836 nan 8.250 nan 0.000 0.427 80 A N 4.059 126.882 122.820 0.005 0.000 2.342 80 A HA 0.502 4.822 4.320 -0.000 0.000 0.323 80 A C -1.179 176.416 177.584 0.018 0.000 1.125 80 A CA -0.932 51.107 52.037 0.004 0.000 0.785 80 A CB 0.766 19.763 19.000 -0.005 0.000 1.221 80 A HN 0.828 nan 8.150 nan 0.000 0.463 81 K N 1.495 121.907 120.400 0.021 0.000 2.110 81 K HA 0.690 5.010 4.320 -0.000 0.000 0.263 81 K C -0.756 175.866 176.600 0.036 0.000 0.975 81 K CA -0.685 55.618 56.287 0.026 0.000 0.895 81 K CB 1.281 33.793 32.500 0.021 0.000 1.060 81 K HN 0.381 nan 8.250 nan 0.000 0.448 82 L N 3.141 124.382 121.223 0.030 0.000 2.319 82 L HA 0.229 4.569 4.340 -0.000 0.000 0.280 82 L C -0.921 175.938 176.870 -0.019 0.000 1.099 82 L CA -0.433 54.420 54.840 0.022 0.000 0.828 82 L CB 0.497 42.570 42.059 0.023 0.000 1.150 82 L HN 0.645 nan 8.230 nan 0.000 0.442 83 L N 3.917 125.123 121.223 -0.029 0.000 2.417 83 L HA 0.350 4.689 4.340 -0.000 0.000 0.268 83 L C 0.541 177.331 176.870 -0.133 0.000 1.158 83 L CA 0.523 55.329 54.840 -0.057 0.000 0.819 83 L CB 1.210 43.245 42.059 -0.040 0.000 1.112 83 L HN 0.879 nan 8.230 nan 0.000 0.458 84 S N 2.616 118.244 115.700 -0.120 0.000 2.614 84 S HA 0.278 4.748 4.470 -0.000 0.000 0.265 84 S C 1.414 175.913 174.600 -0.168 0.000 1.303 84 S CA -0.572 57.538 58.200 -0.150 0.000 1.000 84 S CB 0.397 63.533 63.200 -0.107 0.000 0.935 84 S HN 0.497 nan 8.310 nan 0.000 0.551 85 I N 0.602 121.060 120.570 -0.186 0.000 2.335 85 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 85 I C 2.891 178.934 176.117 -0.124 0.000 1.129 85 I CA 1.342 62.543 61.300 -0.166 0.000 1.402 85 I CB -0.400 37.505 38.000 -0.159 0.000 1.069 85 I HN 0.768 nan 8.210 nan 0.000 0.424 86 E N 1.215 121.350 120.200 -0.108 0.000 2.023 86 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 86 E C 2.054 178.597 176.600 -0.094 0.000 1.003 86 E CA 1.702 58.049 56.400 -0.089 0.000 0.809 86 E CB -0.055 29.601 29.700 -0.074 0.000 0.755 86 E HN 0.542 nan 8.360 nan 0.000 0.449 87 E N 0.180 120.320 120.200 -0.101 0.000 2.058 87 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 87 E C 2.001 178.506 176.600 -0.159 0.000 0.997 87 E CA 1.101 57.431 56.400 -0.117 0.000 0.801 87 E CB -0.160 29.477 29.700 -0.106 0.000 0.746 87 E HN 0.255 nan 8.360 nan 0.000 0.450 88 A N 0.607 123.334 122.820 -0.156 0.000 1.933 88 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 88 A C 2.364 179.865 177.584 -0.139 0.000 1.175 88 A CA 1.177 53.114 52.037 -0.167 0.000 0.628 88 A CB -0.715 18.206 19.000 -0.132 0.000 0.814 88 A HN 0.372 nan 8.150 nan 0.000 0.444 89 C N -0.301 118.932 119.300 -0.111 0.000 2.457 89 C HA 0.001 4.461 4.460 -0.000 0.000 0.278 89 C C 2.437 177.371 174.990 -0.093 0.000 1.309 89 C CA 0.896 59.861 59.018 -0.089 0.000 1.735 89 C CB -0.674 27.020 27.740 -0.077 0.000 1.992 89 C HN 0.477 nan 8.230 nan 0.000 0.493 90 K N 1.175 121.518 120.400 -0.094 0.000 2.442 90 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 90 K C 1.450 178.007 176.600 -0.072 0.000 1.042 90 K CA 0.763 57.009 56.287 -0.068 0.000 0.958 90 K CB -0.386 32.078 32.500 -0.061 0.000 0.766 90 K HN 0.562 nan 8.250 nan 0.000 0.474 91 L N 0.914 122.041 121.223 -0.159 0.000 2.591 91 L HA 0.013 4.353 4.340 -0.000 0.000 0.228 91 L C 0.321 177.092 176.870 -0.165 0.000 1.133 91 L CA 0.198 54.898 54.840 -0.233 0.000 0.880 91 L CB -0.177 41.617 42.059 -0.441 0.000 1.033 91 L HN -0.093 nan 8.230 nan 0.000 0.450 92 T N 1.782 116.261 114.554 -0.124 0.000 2.761 92 T HA 0.212 4.562 4.350 -0.000 0.000 0.296 92 T C -2.290 172.282 174.700 -0.213 0.000 0.934 92 T CA -1.184 60.835 62.100 -0.135 0.000 1.091 92 T CB 0.979 69.784 68.868 -0.105 0.000 0.896 92 T HN -0.138 nan 8.240 nan 0.000 0.515 93 P HA 0.057 nan 4.420 nan 0.000 0.264 93 P C -1.835 175.161 177.300 -0.507 0.000 1.183 93 P CA -1.117 61.719 63.100 -0.440 0.000 0.763 93 P CB 0.117 31.678 31.700 -0.233 0.000 0.807 94 P HA -0.160 nan 4.420 nan 0.000 0.219 94 P C 0.497 177.453 177.300 -0.572 0.000 1.146 94 P CA 1.713 64.413 63.100 -0.667 0.000 0.808 94 P CB -0.081 31.111 31.700 -0.847 0.000 0.779 95 H N -2.093 116.858 119.070 -0.200 0.000 2.472 95 H HA 0.309 4.864 4.556 -0.000 0.000 0.287 95 H C 0.357 175.611 175.328 -0.124 0.000 1.112 95 H CA -0.430 55.542 56.048 -0.126 0.000 1.021 95 H CB -0.133 29.575 29.762 -0.089 0.000 1.635 95 H HN 0.021 nan 8.280 nan 0.000 0.559 96 S N 0.924 116.579 115.700 -0.074 0.000 2.579 96 S HA 0.365 4.834 4.470 -0.000 0.000 0.275 96 S C 0.641 175.196 174.600 -0.074 0.000 1.345 96 S CA -0.536 57.608 58.200 -0.093 0.000 1.031 96 S CB 0.465 63.600 63.200 -0.109 0.000 0.892 96 S HN 0.568 nan 8.310 nan 0.000 0.529 97 A N 4.183 126.934 122.820 -0.114 0.000 2.548 97 A HA 0.209 4.529 4.320 -0.000 0.000 0.247 97 A C 0.522 178.079 177.584 -0.044 0.000 1.067 97 A CA -0.125 51.866 52.037 -0.077 0.000 0.757 97 A CB -0.284 18.649 19.000 -0.110 0.000 0.996 97 A HN 0.812 nan 8.150 nan 0.000 0.504 98 K N 2.479 122.848 120.400 -0.052 0.000 2.380 98 K HA 0.262 4.582 4.320 -0.000 0.000 0.267 98 K C 0.420 176.916 176.600 -0.174 0.000 0.990 98 K CA 0.134 56.354 56.287 -0.112 0.000 0.946 98 K CB 0.314 32.751 32.500 -0.105 0.000 0.937 98 K HN 0.456 nan 8.250 nan 0.000 0.491 99 S N 0.452 115.925 115.700 -0.378 0.000 2.579 99 S HA 0.019 4.489 4.470 -0.000 0.000 0.275 99 S C 0.603 174.964 174.600 -0.398 0.000 1.345 99 S CA -0.465 57.464 58.200 -0.452 0.000 1.031 99 S CB 0.503 63.098 63.200 -1.008 0.000 0.892 99 S HN 0.666 nan 8.310 nan 0.000 0.529 100 K N 2.133 122.239 120.400 -0.490 0.000 2.515 100 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 100 K C -0.314 175.839 176.600 -0.746 0.000 1.038 100 K CA 0.945 56.829 56.287 -0.672 0.000 0.967 100 K CB -0.154 31.794 32.500 -0.920 0.000 0.780 100 K HN 0.584 nan 8.250 nan 0.000 0.483 101 F N -0.104 119.756 119.950 -0.150 0.000 2.908 101 F HA 0.289 4.816 4.527 -0.000 0.000 0.328 101 F C 1.231 176.954 175.800 -0.129 0.000 1.211 101 F CA -0.347 57.616 58.000 -0.061 0.000 1.291 101 F CB 0.803 39.868 39.000 0.109 0.000 0.962 101 F HN 0.104 nan 8.300 nan 0.000 0.505 102 G N 0.319 109.090 108.800 -0.048 0.000 4.045 102 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.261 102 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.261 102 G C 0.167 175.038 174.900 -0.048 0.000 1.772 102 G CA -0.270 44.822 45.100 -0.013 0.000 1.264 102 G HN 0.390 nan 8.290 nan 0.000 0.609 103 Y N 2.249 122.496 120.300 -0.087 0.000 2.812 103 Y HA 0.413 4.963 4.550 -0.000 0.000 0.348 103 Y C 0.896 176.776 175.900 -0.032 0.000 1.274 103 Y CA 0.197 58.260 58.100 -0.062 0.000 1.489 103 Y CB 0.016 38.428 38.460 -0.080 0.000 1.348 103 Y HN 1.142 nan 8.280 nan 0.000 0.646 104 G N 0.182 109.019 108.800 0.061 0.000 3.211 104 G HA2 0.513 4.473 3.960 -0.000 0.000 0.262 104 G HA3 0.513 4.473 3.960 -0.000 0.000 0.262 104 G C 0.289 175.241 174.900 0.086 0.000 1.352 104 G CA -0.830 44.265 45.100 -0.008 0.000 1.004 104 G HN 1.044 nan 8.290 nan 0.000 0.559 105 A N -0.399 122.432 122.820 0.018 0.000 1.969 105 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 105 A C 2.165 179.729 177.584 -0.034 0.000 1.169 105 A CA 2.249 54.280 52.037 -0.010 0.000 0.635 105 A CB -0.554 18.402 19.000 -0.074 0.000 0.810 105 A HN 0.700 nan 8.150 nan 0.000 0.445 106 K N 0.130 120.512 120.400 -0.031 0.000 2.097 106 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 106 K C 1.040 177.630 176.600 -0.017 0.000 1.049 106 K CA 1.719 57.980 56.287 -0.043 0.000 0.933 106 K CB -0.403 32.081 32.500 -0.028 0.000 0.717 106 K HN 0.360 nan 8.250 nan 0.000 0.442 107 D N 0.975 121.390 120.400 0.025 0.000 2.183 107 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 107 D C 2.091 178.392 176.300 0.002 0.000 0.969 107 D CA 1.007 55.024 54.000 0.027 0.000 0.842 107 D CB -0.053 40.794 40.800 0.078 0.000 0.957 107 D HN 0.081 nan 8.370 nan 0.000 0.484 108 V N 1.551 121.487 119.914 0.036 0.000 2.295 108 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 108 V C 2.515 178.585 176.094 -0.040 0.000 1.049 108 V CA 1.599 63.898 62.300 -0.001 0.000 1.024 108 V CB -0.353 31.497 31.823 0.046 0.000 0.648 108 V HN 0.121 nan 8.190 nan 0.000 0.447 109 R N 0.362 120.832 120.500 -0.049 0.000 2.092 109 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 109 R C 1.817 178.085 176.300 -0.053 0.000 1.119 109 R CA 1.388 57.449 56.100 -0.066 0.000 0.970 109 R CB -0.367 29.877 30.300 -0.094 0.000 0.864 109 R HN 0.514 nan 8.270 nan 0.000 0.440 110 N N 0.942 119.616 118.700 -0.044 0.000 2.461 110 N HA 0.036 4.776 4.740 -0.000 0.000 0.188 110 N C 0.222 175.707 175.510 -0.042 0.000 1.134 110 N CA 0.352 53.379 53.050 -0.038 0.000 0.878 110 N CB 0.071 38.541 38.487 -0.029 0.000 0.972 110 N HN 0.138 nan 8.380 nan 0.000 0.456 111 L N 0.604 121.796 121.223 -0.052 0.000 3.634 111 L HA -0.228 4.112 4.340 -0.000 0.000 0.423 111 L C 0.270 177.104 176.870 -0.060 0.000 1.253 111 L CA -0.029 54.773 54.840 -0.062 0.000 0.885 111 L CB -2.532 39.492 42.059 -0.058 0.000 1.789 111 L HN 0.191 nan 8.230 nan 0.000 0.904 112 S N -1.954 113.710 115.700 -0.060 0.000 2.584 112 S HA 0.276 4.746 4.470 -0.000 0.000 0.270 112 S C 1.404 175.964 174.600 -0.067 0.000 1.346 112 S CA 0.050 58.219 58.200 -0.051 0.000 1.018 112 S CB 1.746 64.924 63.200 -0.037 0.000 0.899 112 S HN 0.287 nan 8.310 nan 0.000 0.542 113 S N 1.532 117.206 115.700 -0.043 0.000 2.370 113 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 113 S C 1.918 176.496 174.600 -0.036 0.000 1.033 113 S CA 1.456 59.635 58.200 -0.035 0.000 1.011 113 S CB -0.539 62.653 63.200 -0.014 0.000 0.852 113 S HN 0.802 nan 8.310 nan 0.000 0.457 114 R N 1.607 122.084 120.500 -0.037 0.000 2.061 114 R HA 0.016 4.356 4.340 -0.000 0.000 0.230 114 R C 2.383 178.563 176.300 -0.200 0.000 1.140 114 R CA 1.531 57.618 56.100 -0.022 0.000 0.940 114 R CB -0.837 29.451 30.300 -0.021 0.000 0.839 114 R HN 0.323 nan 8.270 nan 0.000 0.429 115 A N 0.203 122.769 122.820 -0.422 0.000 1.883 115 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 115 A C 2.306 179.613 177.584 -0.462 0.000 1.186 115 A CA 2.153 53.654 52.037 -0.893 0.000 0.624 115 A CB -1.129 17.532 19.000 -0.565 0.000 0.822 115 A HN 0.359 nan 8.150 nan 0.000 0.444 116 V N -1.540 118.238 119.914 -0.227 0.000 2.427 116 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 116 V C 1.908 177.949 176.094 -0.088 0.000 1.051 116 V CA 2.210 64.428 62.300 -0.137 0.000 1.048 116 V CB -1.198 30.564 31.823 -0.101 0.000 0.666 116 V HN 0.445 nan 8.190 nan 0.000 0.456 117 N N 0.839 119.504 118.700 -0.058 0.000 2.069 117 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 117 N C 1.792 177.268 175.510 -0.057 0.000 1.031 117 N CA 2.361 55.387 53.050 -0.040 0.000 0.852 117 N CB -0.744 37.734 38.487 -0.014 0.000 1.018 117 N HN 0.692 nan 8.380 nan 0.000 0.423 118 H N 0.608 119.594 119.070 -0.140 0.000 2.352 118 H HA 0.063 4.619 4.556 -0.000 0.000 0.299 118 H C 2.125 177.425 175.328 -0.046 0.000 1.097 118 H CA 1.145 57.136 56.048 -0.094 0.000 1.311 118 H CB -0.292 29.435 29.762 -0.059 0.000 1.377 118 H HN 0.181 nan 8.280 nan 0.000 0.504 119 I N 0.072 120.661 120.570 0.031 0.000 2.286 119 I HA -0.262 3.907 4.170 -0.000 0.000 0.248 119 I C 2.360 178.528 176.117 0.084 0.000 1.115 119 I CA 1.162 62.499 61.300 0.062 0.000 1.392 119 I CB -0.164 37.837 38.000 0.001 0.000 1.065 119 I HN 0.214 nan 8.210 nan 0.000 0.418 120 R N 0.483 121.003 120.500 0.033 0.000 2.075 120 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 120 R C 2.560 178.924 176.300 0.106 0.000 1.126 120 R CA 1.836 57.978 56.100 0.070 0.000 0.963 120 R CB -0.538 29.768 30.300 0.009 0.000 0.858 120 R HN 0.481 nan 8.270 nan 0.000 0.435 121 S N 0.293 116.003 115.700 0.016 0.000 2.428 121 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 121 S C 2.146 176.746 174.600 0.001 0.000 1.014 121 S CA 0.889 59.075 58.200 -0.024 0.000 0.957 121 S CB -0.352 62.771 63.200 -0.127 0.000 0.784 121 S HN 0.025 nan 8.310 nan 0.000 0.499 122 V N 0.893 120.834 119.914 0.044 0.000 2.358 122 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 122 V C 2.218 178.371 176.094 0.099 0.000 1.047 122 V CA 1.703 64.040 62.300 0.063 0.000 1.035 122 V CB -0.967 30.925 31.823 0.116 0.000 0.658 122 V HN 0.731 nan 8.190 nan 0.000 0.452 123 W N 0.823 122.111 121.300 -0.019 0.000 2.358 123 W HA -0.159 4.500 4.660 -0.000 0.000 0.303 123 W C 2.394 178.900 176.519 -0.021 0.000 1.208 123 W CA 1.781 59.117 57.345 -0.015 0.000 1.274 123 W CB -0.064 29.388 29.460 -0.014 0.000 1.138 123 W HN 0.247 nan 8.180 nan 0.000 0.515 124 E N 0.749 120.982 120.200 0.056 0.000 2.110 124 E HA -0.240 4.109 4.350 -0.000 0.000 0.193 124 E C 1.550 178.076 176.600 -0.122 0.000 0.988 124 E CA 1.918 58.293 56.400 -0.041 0.000 0.804 124 E CB -0.577 29.134 29.700 0.019 0.000 0.745 124 E HN 0.416 nan 8.360 nan 0.000 0.458 125 D N -0.832 119.507 120.400 -0.102 0.000 2.183 125 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 125 D C 1.818 178.029 176.300 -0.148 0.000 0.969 125 D CA 0.407 54.346 54.000 -0.103 0.000 0.842 125 D CB 0.107 40.863 40.800 -0.074 0.000 0.957 125 D HN 0.021 nan 8.370 nan 0.000 0.484 126 L N 0.405 121.497 121.223 -0.219 0.000 2.141 126 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 126 L C 2.100 178.781 176.870 -0.314 0.000 1.094 126 L CA 1.169 55.841 54.840 -0.280 0.000 0.763 126 L CB -0.628 41.196 42.059 -0.393 0.000 0.908 126 L HN 0.292 nan 8.230 nan 0.000 0.437 127 L N -1.484 119.517 121.223 -0.369 0.000 2.109 127 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 127 L C 2.277 179.053 176.870 -0.157 0.000 1.086 127 L CA 1.048 55.722 54.840 -0.276 0.000 0.760 127 L CB -0.394 41.502 42.059 -0.272 0.000 0.910 127 L HN 0.309 nan 8.230 nan 0.000 0.437 128 E N -0.695 119.426 120.200 -0.130 0.000 2.086 128 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 128 E C 0.482 177.035 176.600 -0.077 0.000 0.975 128 E CA 0.334 56.683 56.400 -0.085 0.000 0.813 128 E CB 0.288 29.947 29.700 -0.069 0.000 0.768 128 E HN 0.195 nan 8.360 nan 0.000 0.457 129 D N -0.466 119.882 120.400 -0.087 0.000 2.233 129 D HA 0.097 4.737 4.640 -0.000 0.000 0.240 129 D C 0.002 176.257 176.300 -0.075 0.000 1.074 129 D CA 0.053 54.011 54.000 -0.070 0.000 0.838 129 D CB 1.767 42.530 40.800 -0.062 0.000 1.124 129 D HN -0.195 nan 8.370 nan 0.000 0.475 130 T N 2.834 117.354 114.554 -0.058 0.000 3.015 130 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 130 T C 1.169 175.843 174.700 -0.042 0.000 1.057 130 T CA 0.477 62.546 62.100 -0.053 0.000 1.066 130 T CB 0.551 69.394 68.868 -0.041 0.000 0.959 130 T HN 0.447 nan 8.240 nan 0.000 0.488 131 E N -0.052 120.127 120.200 -0.036 0.000 2.399 131 E HA 0.130 4.480 4.350 -0.000 0.000 0.206 131 E C -0.036 176.554 176.600 -0.016 0.000 0.812 131 E CA 0.084 56.470 56.400 -0.023 0.000 1.138 131 E CB 0.747 30.436 29.700 -0.018 0.000 1.140 131 E HN 0.140 nan 8.360 nan 0.000 0.536 132 T N 4.576 119.119 114.554 -0.019 0.000 2.829 132 T HA 0.077 4.427 4.350 -0.000 0.000 0.293 132 T C -2.534 172.164 174.700 -0.004 0.000 0.970 132 T CA -0.822 61.273 62.100 -0.007 0.000 1.168 132 T CB 0.570 69.432 68.868 -0.010 0.000 0.911 132 T HN -0.072 nan 8.240 nan 0.000 0.535 133 P HA 0.213 nan 4.420 nan 0.000 0.271 133 P C -0.093 177.208 177.300 0.002 0.000 1.220 133 P CA -0.256 62.855 63.100 0.018 0.000 0.768 133 P CB 0.359 32.110 31.700 0.084 0.000 0.848 134 I N 2.348 122.902 120.570 -0.026 0.000 2.519 134 I HA 0.130 4.299 4.170 -0.000 0.000 0.287 134 I C 0.966 177.069 176.117 -0.024 0.000 1.047 134 I CA -0.179 61.109 61.300 -0.019 0.000 1.381 134 I CB 0.591 38.568 38.000 -0.038 0.000 1.417 134 I HN 0.323 nan 8.210 nan 0.000 0.540 135 D N 3.818 124.217 120.400 -0.001 0.000 2.313 135 D HA 0.344 4.984 4.640 -0.000 0.000 0.247 135 D C -0.541 175.728 176.300 -0.052 0.000 1.094 135 D CA 0.032 54.020 54.000 -0.021 0.000 0.925 135 D CB 0.995 41.796 40.800 0.003 0.000 1.188 135 D HN 0.608 nan 8.370 nan 0.000 0.430 136 T N -0.956 113.541 114.554 -0.095 0.000 2.903 136 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 136 T C -0.345 174.217 174.700 -0.230 0.000 1.093 136 T CA -0.931 61.076 62.100 -0.155 0.000 1.002 136 T CB 1.474 70.272 68.868 -0.116 0.000 1.127 136 T HN 0.214 nan 8.240 nan 0.000 0.488 137 T N 2.105 116.383 114.554 -0.460 0.000 2.867 137 T HA 0.626 4.976 4.350 -0.000 0.000 0.282 137 T C -0.515 173.913 174.700 -0.452 0.000 1.000 137 T CA -0.629 61.163 62.100 -0.513 0.000 1.042 137 T CB 0.814 69.213 68.868 -0.782 0.000 0.973 137 T HN 0.719 nan 8.240 nan 0.000 0.465 138 I N 3.698 124.157 120.570 -0.185 0.000 2.389 138 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 138 I C -1.154 174.980 176.117 0.029 0.000 0.999 138 I CA -0.811 60.471 61.300 -0.030 0.000 1.129 138 I CB 0.784 38.824 38.000 0.066 0.000 1.288 138 I HN 0.386 nan 8.210 nan 0.000 0.444 139 M N 6.357 126.024 119.600 0.113 0.000 2.530 139 M HA 0.491 4.971 4.480 -0.000 0.000 0.307 139 M C -0.342 176.024 176.300 0.111 0.000 1.161 139 M CA -0.613 54.769 55.300 0.137 0.000 0.903 139 M CB 1.819 34.569 32.600 0.250 0.000 1.711 139 M HN 0.608 nan 8.290 nan 0.000 0.451 140 A N 2.753 125.618 122.820 0.076 0.000 2.404 140 A HA 0.318 4.637 4.320 -0.000 0.000 0.273 140 A C 0.086 177.716 177.584 0.075 0.000 1.144 140 A CA -0.255 51.819 52.037 0.063 0.000 0.806 140 A CB 0.071 19.095 19.000 0.040 0.000 1.080 140 A HN 0.777 nan 8.150 nan 0.000 0.509 141 K N 2.122 122.569 120.400 0.079 0.000 2.276 141 K HA 0.259 4.579 4.320 -0.000 0.000 0.283 141 K C -0.104 176.527 176.600 0.051 0.000 1.044 141 K CA 0.015 56.343 56.287 0.068 0.000 0.944 141 K CB 0.568 33.114 32.500 0.078 0.000 1.012 141 K HN 0.581 nan 8.250 nan 0.000 0.472 142 S N 3.777 119.490 115.700 0.021 0.000 2.399 142 S HA 0.154 4.624 4.470 -0.000 0.000 0.301 142 S C -1.129 173.406 174.600 -0.108 0.000 1.093 142 S CA -0.587 57.601 58.200 -0.020 0.000 1.077 142 S CB 0.207 63.400 63.200 -0.012 0.000 0.980 142 S HN 0.550 nan 8.310 nan 0.000 0.494 143 E N 2.541 122.655 120.200 -0.143 0.000 2.288 143 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 143 E C -1.141 175.082 176.600 -0.630 0.000 0.885 143 E CA -1.023 55.166 56.400 -0.351 0.000 0.767 143 E CB 1.928 31.457 29.700 -0.285 0.000 1.220 143 E HN 0.317 nan 8.360 nan 0.000 0.427 144 V N 2.816 122.205 119.914 -0.874 0.000 2.481 144 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 144 V C -0.779 174.625 176.094 -1.150 0.000 1.042 144 V CA -0.144 61.589 62.300 -0.944 0.000 0.928 144 V CB 0.200 31.530 31.823 -0.821 0.000 0.986 144 V HN 0.509 nan 8.190 nan 0.000 0.462 145 F N 2.008 121.551 119.950 -0.678 0.000 2.664 145 F HA 0.576 5.103 4.527 -0.000 0.000 0.317 145 F C 0.046 175.602 175.800 -0.407 0.000 1.108 145 F CA -0.702 56.983 58.000 -0.526 0.000 0.957 145 F CB 1.333 39.991 39.000 -0.570 0.000 1.365 145 F HN 0.513 nan 8.300 nan 0.000 0.475 146 C N 2.645 122.006 119.300 0.102 0.000 2.365 146 C HA 0.776 5.236 4.460 -0.000 0.000 0.351 146 C C -0.029 175.147 174.990 0.311 0.000 1.240 146 C CA -0.741 58.379 59.018 0.170 0.000 2.062 146 C CB -0.017 27.788 27.740 0.108 0.000 2.387 146 C HN 0.688 nan 8.230 nan 0.000 0.537 147 V N 6.355 126.482 119.914 0.355 0.000 2.673 147 V HA 0.264 4.384 4.120 -0.000 0.000 0.303 147 V C 0.119 176.292 176.094 0.132 0.000 1.046 147 V CA 0.203 62.661 62.300 0.262 0.000 1.126 147 V CB 0.434 32.335 31.823 0.129 0.000 0.934 147 V HN 0.925 nan 8.190 nan 0.000 0.487 148 Q N 5.240 125.091 119.800 0.084 0.000 2.307 148 Q HA 0.501 4.841 4.340 -0.000 0.000 0.262 148 Q C -2.477 173.528 176.000 0.009 0.000 0.961 148 Q CA -1.982 53.844 55.803 0.037 0.000 0.882 148 Q CB 2.107 30.857 28.738 0.020 0.000 1.264 148 Q HN 0.565 nan 8.270 nan 0.000 0.446 149 P HA -0.101 nan 4.420 nan 0.000 0.200 149 P C -0.372 176.919 177.300 -0.015 0.000 1.186 149 P CA 0.889 63.985 63.100 -0.006 0.000 0.896 149 P CB 0.203 31.901 31.700 -0.004 0.000 0.729 150 E N 0.106 120.298 120.200 -0.013 0.000 2.026 150 E HA 0.175 4.525 4.350 -0.000 0.000 0.253 150 E C 0.584 177.175 176.600 -0.015 0.000 1.056 150 E CA -0.049 56.341 56.400 -0.016 0.000 0.927 150 E CB 0.470 30.162 29.700 -0.014 0.000 1.172 150 E HN 0.268 nan 8.360 nan 0.000 0.445 151 K N -0.116 120.274 120.400 -0.018 0.000 2.735 151 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 151 K C 1.226 177.811 176.600 -0.026 0.000 1.468 151 K CA 0.400 56.676 56.287 -0.019 0.000 1.109 151 K CB 1.092 33.583 32.500 -0.015 0.000 1.732 151 K HN 0.316 nan 8.250 nan 0.000 0.541 152 G N -0.709 108.072 108.800 -0.031 0.000 2.570 152 G HA2 0.361 4.321 3.960 -0.000 0.000 0.213 152 G HA3 0.361 4.321 3.960 -0.000 0.000 0.213 152 G C 0.735 175.607 174.900 -0.047 0.000 1.391 152 G CA 0.779 45.855 45.100 -0.040 0.000 0.533 152 G HN 0.457 nan 8.290 nan 0.000 1.072 153 G N -0.326 108.443 108.800 -0.052 0.000 3.145 153 G HA2 0.038 3.998 3.960 -0.000 0.000 0.195 153 G HA3 0.038 3.998 3.960 -0.000 0.000 0.195 153 G C 0.005 174.841 174.900 -0.107 0.000 2.278 153 G CA 0.282 45.339 45.100 -0.071 0.000 1.441 153 G HN 0.642 nan 8.290 nan 0.000 0.452 154 R N 0.664 121.081 120.500 -0.138 0.000 2.604 154 R HA 0.560 4.900 4.340 -0.000 0.000 0.270 154 R C -1.206 175.022 176.300 -0.120 0.000 1.052 154 R CA -0.715 55.247 56.100 -0.231 0.000 0.902 154 R CB 1.441 31.489 30.300 -0.420 0.000 1.233 154 R HN 0.217 nan 8.270 nan 0.000 0.455 155 K N 4.146 124.531 120.400 -0.026 0.000 2.276 155 K HA 0.297 4.617 4.320 -0.000 0.000 0.283 155 K C -2.145 174.448 176.600 -0.012 0.000 1.044 155 K CA -1.601 54.628 56.287 -0.097 0.000 0.944 155 K CB 0.996 33.267 32.500 -0.383 0.000 1.012 155 K HN 0.366 nan 8.250 nan 0.000 0.472 156 P HA 0.047 nan 4.420 nan 0.000 0.275 156 P C -0.716 176.607 177.300 0.038 0.000 1.228 156 P CA -0.433 62.671 63.100 0.007 0.000 0.786 156 P CB 0.892 32.582 31.700 -0.015 0.000 0.927 157 A N 4.267 127.128 122.820 0.067 0.000 2.613 157 A HA -0.045 4.275 4.320 -0.000 0.000 0.230 157 A C 0.731 178.359 177.584 0.074 0.000 1.051 157 A CA 0.380 52.470 52.037 0.088 0.000 0.754 157 A CB -0.327 18.713 19.000 0.067 0.000 0.979 157 A HN 0.501 nan 8.150 nan 0.000 0.510 158 R N 0.084 120.646 120.500 0.102 0.000 2.543 158 R HA 0.553 4.893 4.340 -0.000 0.000 0.268 158 R C -0.775 175.579 176.300 0.090 0.000 1.067 158 R CA -0.427 55.733 56.100 0.100 0.000 1.142 158 R CB 0.540 30.916 30.300 0.127 0.000 1.110 158 R HN 0.668 nan 8.270 nan 0.000 0.549 159 L N 2.298 123.579 121.223 0.096 0.000 2.341 159 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 159 L C -0.498 176.458 176.870 0.143 0.000 1.005 159 L CA -0.958 53.942 54.840 0.100 0.000 0.818 159 L CB 1.602 43.701 42.059 0.067 0.000 1.259 159 L HN 0.408 nan 8.230 nan 0.000 0.418 160 I N 2.946 123.619 120.570 0.171 0.000 2.493 160 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 160 I C -0.757 175.523 176.117 0.272 0.000 0.998 160 I CA -0.409 61.028 61.300 0.228 0.000 1.137 160 I CB 2.006 40.144 38.000 0.231 0.000 1.310 160 I HN 0.226 nan 8.210 nan 0.000 0.445 161 V N 8.447 128.528 119.914 0.278 0.000 2.482 161 V HA 0.529 4.648 4.120 -0.000 0.000 0.295 161 V C -0.907 175.346 176.094 0.265 0.000 1.026 161 V CA -0.467 61.946 62.300 0.189 0.000 0.856 161 V CB 1.025 32.942 31.823 0.156 0.000 1.001 161 V HN 0.572 nan 8.190 nan 0.000 0.424 162 F N 5.163 125.154 119.950 0.069 0.000 2.599 162 F HA 0.971 5.498 4.527 -0.000 0.000 0.311 162 F C -2.986 172.845 175.800 0.051 0.000 1.076 162 F CA -2.858 55.181 58.000 0.065 0.000 0.937 162 F CB 1.752 40.786 39.000 0.056 0.000 1.282 162 F HN 0.277 nan 8.300 nan 0.000 0.460 163 P HA 0.191 nan 4.420 nan 0.000 0.279 163 P C -1.105 176.314 177.300 0.199 0.000 1.276 163 P CA -0.166 63.001 63.100 0.110 0.000 0.801 163 P CB 1.227 32.996 31.700 0.114 0.000 1.127 164 D N -0.872 119.616 120.400 0.146 0.000 2.368 164 D HA -0.033 4.607 4.640 -0.000 0.000 0.240 164 D C 1.394 177.805 176.300 0.185 0.000 1.169 164 D CA -0.336 53.761 54.000 0.162 0.000 0.906 164 D CB 0.317 41.229 40.800 0.187 0.000 1.187 164 D HN 0.089 nan 8.370 nan 0.000 0.435 165 L N 3.237 124.544 121.223 0.140 0.000 2.013 165 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 165 L C 2.103 179.109 176.870 0.226 0.000 1.073 165 L CA 2.621 57.544 54.840 0.139 0.000 0.753 165 L CB -1.164 40.925 42.059 0.051 0.000 0.890 165 L HN 0.700 nan 8.230 nan 0.000 0.432 166 G N -1.091 107.903 108.800 0.324 0.000 2.513 166 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 166 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 166 G C 1.545 176.585 174.900 0.234 0.000 1.160 166 G CA 1.379 46.690 45.100 0.352 0.000 0.767 166 G HN 0.374 nan 8.290 nan 0.000 0.571 167 V N 0.397 120.435 119.914 0.206 0.000 2.358 167 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 167 V C 2.890 179.080 176.094 0.160 0.000 1.047 167 V CA 2.137 64.535 62.300 0.162 0.000 1.035 167 V CB -0.506 31.393 31.823 0.128 0.000 0.658 167 V HN 0.282 nan 8.190 nan 0.000 0.452 168 R N -0.364 120.232 120.500 0.159 0.000 2.091 168 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 168 R C 2.200 178.569 176.300 0.116 0.000 1.136 168 R CA 1.624 57.807 56.100 0.138 0.000 0.959 168 R CB -0.554 29.818 30.300 0.120 0.000 0.856 168 R HN 0.422 nan 8.270 nan 0.000 0.437 169 V N -0.294 119.689 119.914 0.115 0.000 2.295 169 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 169 V C 2.332 178.486 176.094 0.100 0.000 1.049 169 V CA 1.696 64.043 62.300 0.078 0.000 1.024 169 V CB -0.440 31.424 31.823 0.069 0.000 0.648 169 V HN 0.509 nan 8.190 nan 0.000 0.447 170 C N -0.278 119.127 119.300 0.175 0.000 2.422 170 C HA -0.130 4.330 4.460 -0.000 0.000 0.279 170 C C 2.659 177.836 174.990 0.311 0.000 1.305 170 C CA 0.758 59.957 59.018 0.302 0.000 1.757 170 C CB -1.036 26.951 27.740 0.411 0.000 1.962 170 C HN 0.612 nan 8.230 nan 0.000 0.499 171 E N 0.811 121.144 120.200 0.221 0.000 2.077 171 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 171 E C 2.174 178.891 176.600 0.195 0.000 0.989 171 E CA 1.175 57.708 56.400 0.222 0.000 0.800 171 E CB -0.068 29.765 29.700 0.221 0.000 0.746 171 E HN 0.638 nan 8.360 nan 0.000 0.452 172 K N 0.153 120.636 120.400 0.139 0.000 2.057 172 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 172 K C 2.192 178.852 176.600 0.101 0.000 1.049 172 K CA 1.292 57.643 56.287 0.106 0.000 0.931 172 K CB -0.118 32.370 32.500 -0.020 0.000 0.714 172 K HN 0.123 nan 8.250 nan 0.000 0.440 173 M N 0.471 120.102 119.600 0.053 0.000 2.065 173 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 173 M C 2.481 178.837 176.300 0.094 0.000 1.069 173 M CA 1.859 57.144 55.300 -0.025 0.000 1.110 173 M CB -0.410 32.029 32.600 -0.268 0.000 1.328 173 M HN 0.234 nan 8.290 nan 0.000 0.405 174 A N -0.548 122.428 122.820 0.261 0.000 1.969 174 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 174 A C 1.875 179.553 177.584 0.156 0.000 1.169 174 A CA 1.436 53.653 52.037 0.300 0.000 0.635 174 A CB -0.318 18.892 19.000 0.350 0.000 0.810 174 A HN 0.534 nan 8.150 nan 0.000 0.445 175 L N -3.940 117.362 121.223 0.132 0.000 3.128 175 L HA 0.177 4.516 4.340 -0.000 0.000 0.277 175 L C 1.857 178.758 176.870 0.051 0.000 1.171 175 L CA 0.066 54.930 54.840 0.041 0.000 1.008 175 L CB 0.029 42.098 42.059 0.018 0.000 1.442 175 L HN 0.405 nan 8.230 nan 0.000 0.584 176 Y N 1.562 121.869 120.300 0.010 0.000 2.165 176 Y HA -0.326 4.224 4.550 -0.000 0.000 0.286 176 Y C 2.151 178.072 175.900 0.035 0.000 1.155 176 Y CA 2.262 60.378 58.100 0.028 0.000 1.164 176 Y CB 0.077 38.535 38.460 -0.003 0.000 0.978 176 Y HN 0.215 nan 8.280 nan 0.000 0.513 177 D N -0.836 119.580 120.400 0.026 0.000 2.178 177 D HA -0.148 4.491 4.640 -0.000 0.000 0.202 177 D C 2.101 178.331 176.300 -0.117 0.000 0.974 177 D CA 1.363 55.331 54.000 -0.053 0.000 0.841 177 D CB -0.076 40.739 40.800 0.024 0.000 0.953 177 D HN 0.272 nan 8.370 nan 0.000 0.478 178 V N 0.392 120.235 119.914 -0.119 0.000 2.255 178 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 178 V C 2.739 178.702 176.094 -0.219 0.000 1.038 178 V CA 1.622 63.823 62.300 -0.166 0.000 1.008 178 V CB -0.829 30.860 31.823 -0.224 0.000 0.645 178 V HN 0.281 nan 8.190 nan 0.000 0.449 179 V N 0.306 120.070 119.914 -0.250 0.000 2.688 179 V HA -0.141 3.979 4.120 -0.000 0.000 0.256 179 V C 1.986 177.926 176.094 -0.257 0.000 1.084 179 V CA 2.150 64.309 62.300 -0.235 0.000 1.103 179 V CB -1.093 30.629 31.823 -0.167 0.000 0.688 179 V HN 0.640 nan 8.190 nan 0.000 0.480 180 S N -2.092 113.450 115.700 -0.263 0.000 2.582 180 S HA 0.247 4.717 4.470 -0.000 0.000 0.234 180 S C 1.068 175.551 174.600 -0.194 0.000 0.961 180 S CA 0.333 58.386 58.200 -0.246 0.000 0.953 180 S CB 0.439 63.490 63.200 -0.247 0.000 0.800 180 S HN 0.622 nan 8.310 nan 0.000 0.471 181 T N 0.954 115.388 114.554 -0.201 0.000 3.177 181 T HA 0.291 4.641 4.350 -0.000 0.000 0.262 181 T C 1.298 175.879 174.700 -0.197 0.000 0.959 181 T CA 0.066 62.067 62.100 -0.165 0.000 0.996 181 T CB -0.337 68.466 68.868 -0.110 0.000 1.185 181 T HN 0.244 nan 8.240 nan 0.000 0.486 182 L N 2.268 123.378 121.223 -0.188 0.000 2.046 182 L HA 0.021 4.360 4.340 -0.000 0.000 0.208 182 L C -1.086 175.629 176.870 -0.258 0.000 1.077 182 L CA 1.647 56.391 54.840 -0.161 0.000 0.747 182 L CB -0.659 41.360 42.059 -0.067 0.000 0.896 182 L HN 0.133 nan 8.230 nan 0.000 0.432 183 P HA -0.213 nan 4.420 nan 0.000 0.217 183 P C 1.237 178.121 177.300 -0.693 0.000 1.150 183 P CA 1.250 63.968 63.100 -0.638 0.000 0.832 183 P CB 0.018 31.056 31.700 -1.104 0.000 0.787 184 Q N 0.389 119.796 119.800 -0.655 0.000 2.050 184 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 184 Q C 2.050 177.914 176.000 -0.228 0.000 0.980 184 Q CA 2.111 57.700 55.803 -0.357 0.000 0.840 184 Q CB -1.298 27.306 28.738 -0.223 0.000 0.898 184 Q HN 0.105 nan 8.270 nan 0.000 0.424 185 A N -0.651 122.047 122.820 -0.203 0.000 2.015 185 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 185 A C 2.140 179.642 177.584 -0.137 0.000 1.163 185 A CA 1.514 53.470 52.037 -0.135 0.000 0.646 185 A CB -0.380 18.556 19.000 -0.107 0.000 0.806 185 A HN 0.294 nan 8.150 nan 0.000 0.448 186 V N -1.082 118.716 119.914 -0.194 0.000 2.500 186 V HA -0.059 4.061 4.120 -0.000 0.000 0.243 186 V C 2.270 178.203 176.094 -0.268 0.000 1.039 186 V CA 1.856 64.036 62.300 -0.200 0.000 1.053 186 V CB -0.362 31.329 31.823 -0.220 0.000 0.695 186 V HN 0.557 nan 8.190 nan 0.000 0.463 187 M N -0.898 118.481 119.600 -0.370 0.000 2.382 187 M HA 0.375 4.855 4.480 -0.000 0.000 0.247 187 M C 1.463 177.661 176.300 -0.171 0.000 1.104 187 M CA 0.748 55.760 55.300 -0.480 0.000 1.030 187 M CB 0.447 32.637 32.600 -0.682 0.000 1.424 187 M HN 0.448 nan 8.290 nan 0.000 0.486 188 G N 1.675 110.399 108.800 -0.126 0.000 2.634 188 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.309 188 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.309 188 G C 0.831 175.702 174.900 -0.049 0.000 1.265 188 G CA 0.898 45.965 45.100 -0.056 0.000 0.998 188 G HN 0.557 nan 8.290 nan 0.000 0.551 189 S N -0.551 115.151 115.700 0.003 0.000 2.537 189 S HA 0.134 4.604 4.470 -0.000 0.000 0.240 189 S C 2.054 176.578 174.600 -0.127 0.000 0.981 189 S CA 1.868 60.046 58.200 -0.038 0.000 0.948 189 S CB -0.013 63.256 63.200 0.115 0.000 0.759 189 S HN 0.953 nan 8.310 nan 0.000 0.531 190 S N 0.115 115.822 115.700 0.011 0.000 2.558 190 S HA 0.192 4.662 4.470 -0.000 0.000 0.217 190 S C 0.031 174.632 174.600 0.002 0.000 0.975 190 S CA -0.365 57.885 58.200 0.085 0.000 0.912 190 S CB -0.323 63.036 63.200 0.265 0.000 0.776 190 S HN 0.714 nan 8.310 nan 0.000 0.526 191 Y N 2.760 122.918 120.300 -0.237 0.000 2.539 191 Y HA 0.462 5.012 4.550 -0.000 0.000 0.352 191 Y C 1.293 176.947 175.900 -0.410 0.000 1.004 191 Y CA -1.327 56.607 58.100 -0.278 0.000 1.278 191 Y CB 0.022 38.329 38.460 -0.255 0.000 1.136 191 Y HN 0.085 nan 8.280 nan 0.000 0.528 192 G N 4.487 112.824 108.800 -0.771 0.000 2.422 192 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 192 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 192 G C 1.088 175.435 174.900 -0.920 0.000 1.146 192 G CA 0.493 45.136 45.100 -0.762 0.000 0.769 192 G HN 0.663 nan 8.290 nan 0.000 0.547 193 F N 1.328 120.619 119.950 -1.098 0.000 2.699 193 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 193 F C 2.852 178.486 175.800 -0.277 0.000 1.154 193 F CA 0.997 58.498 58.000 -0.831 0.000 1.457 193 F CB -0.110 38.395 39.000 -0.825 0.000 1.106 193 F HN 0.358 nan 8.300 nan 0.000 0.585 194 Q N -0.305 119.303 119.800 -0.320 0.000 2.311 194 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 194 Q C -0.386 175.529 176.000 -0.143 0.000 0.954 194 Q CA 0.876 56.573 55.803 -0.177 0.000 0.885 194 Q CB -0.424 28.103 28.738 -0.352 0.000 0.963 194 Q HN 0.298 nan 8.270 nan 0.000 0.471 195 Y N 2.417 122.729 120.300 0.020 0.000 2.313 195 Y HA 0.249 4.798 4.550 -0.000 0.000 0.332 195 Y C 0.736 176.497 175.900 -0.232 0.000 1.071 195 Y CA -1.135 56.912 58.100 -0.088 0.000 1.169 195 Y CB 1.162 39.527 38.460 -0.158 0.000 1.192 195 Y HN 0.128 nan 8.280 nan 0.000 0.487 196 S N 3.452 118.886 115.700 -0.444 0.000 2.596 196 S HA 0.162 4.632 4.470 -0.000 0.000 0.260 196 S C -1.876 172.363 174.600 -0.602 0.000 1.336 196 S CA -0.937 56.525 58.200 -1.230 0.000 0.993 196 S CB 1.047 63.657 63.200 -0.984 0.000 0.923 196 S HN 0.429 nan 8.310 nan 0.000 0.567 197 P HA -0.142 nan 4.420 nan 0.000 0.214 197 P C 1.506 178.660 177.300 -0.244 0.000 1.163 197 P CA 1.496 64.382 63.100 -0.358 0.000 0.889 197 P CB -0.040 31.375 31.700 -0.474 0.000 0.790 198 K N -0.068 120.151 120.400 -0.300 0.000 2.103 198 K HA -0.234 4.085 4.320 -0.000 0.000 0.207 198 K C 2.079 178.601 176.600 -0.129 0.000 1.048 198 K CA 1.618 57.812 56.287 -0.154 0.000 0.930 198 K CB -0.273 32.131 32.500 -0.160 0.000 0.716 198 K HN 0.137 nan 8.250 nan 0.000 0.444 199 Q N -0.138 119.565 119.800 -0.162 0.000 2.123 199 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 199 Q C 2.229 178.066 176.000 -0.272 0.000 0.966 199 Q CA 1.170 56.887 55.803 -0.143 0.000 0.845 199 Q CB -0.053 28.673 28.738 -0.021 0.000 0.907 199 Q HN 0.281 nan 8.270 nan 0.000 0.439 200 R N 0.435 120.810 120.500 -0.208 0.000 2.091 200 R HA -0.158 4.181 4.340 -0.000 0.000 0.238 200 R C 2.059 178.274 176.300 -0.142 0.000 1.136 200 R CA 1.558 57.533 56.100 -0.208 0.000 0.959 200 R CB -0.140 30.124 30.300 -0.060 0.000 0.856 200 R HN 0.131 nan 8.270 nan 0.000 0.437 201 V N 0.937 120.788 119.914 -0.104 0.000 2.343 201 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 201 V C 2.072 178.096 176.094 -0.116 0.000 1.051 201 V CA 2.063 64.312 62.300 -0.085 0.000 1.036 201 V CB -0.673 31.142 31.823 -0.014 0.000 0.654 201 V HN 0.396 nan 8.190 nan 0.000 0.451 202 E N -0.195 119.945 120.200 -0.100 0.000 2.038 202 E HA -0.252 4.097 4.350 -0.000 0.000 0.195 202 E C 2.046 178.577 176.600 -0.115 0.000 1.000 202 E CA 1.822 58.166 56.400 -0.093 0.000 0.803 202 E CB -0.316 29.346 29.700 -0.064 0.000 0.750 202 E HN 0.573 nan 8.360 nan 0.000 0.448 203 F N 1.397 121.158 119.950 -0.315 0.000 2.126 203 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 203 F C 1.956 177.621 175.800 -0.225 0.000 1.096 203 F CA 1.370 59.167 58.000 -0.337 0.000 1.255 203 F CB -0.149 38.460 39.000 -0.652 0.000 0.997 203 F HN -0.064 nan 8.300 nan 0.000 0.479 204 L N -1.145 119.949 121.223 -0.216 0.000 2.056 204 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 204 L C 2.348 179.072 176.870 -0.244 0.000 1.078 204 L CA 0.849 55.542 54.840 -0.246 0.000 0.749 204 L CB -0.715 41.250 42.059 -0.157 0.000 0.901 204 L HN 0.003 nan 8.230 nan 0.000 0.433 205 V N 0.053 119.805 119.914 -0.270 0.000 2.323 205 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 205 V C 1.994 177.979 176.094 -0.182 0.000 1.041 205 V CA 2.000 64.116 62.300 -0.307 0.000 1.025 205 V CB -0.639 30.875 31.823 -0.515 0.000 0.656 205 V HN 0.485 nan 8.190 nan 0.000 0.451 206 N N -0.220 118.362 118.700 -0.196 0.000 2.069 206 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 206 N C 1.780 177.180 175.510 -0.183 0.000 1.031 206 N CA 1.881 54.837 53.050 -0.158 0.000 0.852 206 N CB -0.261 38.142 38.487 -0.140 0.000 1.018 206 N HN 0.420 nan 8.380 nan 0.000 0.423 207 T N 0.156 114.524 114.554 -0.311 0.000 2.759 207 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 207 T C 1.296 175.896 174.700 -0.167 0.000 1.042 207 T CA 0.839 62.745 62.100 -0.323 0.000 1.140 207 T CB -0.261 68.275 68.868 -0.553 0.000 0.864 207 T HN 0.448 nan 8.240 nan 0.000 0.455 208 W N 2.166 123.300 121.300 -0.276 0.000 2.379 208 W HA -0.023 4.637 4.660 -0.000 0.000 0.307 208 W C 1.729 178.155 176.519 -0.156 0.000 1.200 208 W CA 0.980 58.201 57.345 -0.206 0.000 1.297 208 W CB -0.168 29.163 29.460 -0.214 0.000 1.140 208 W HN 0.208 nan 8.180 nan 0.000 0.507 209 K N 0.416 120.839 120.400 0.038 0.000 2.439 209 K HA -0.106 4.214 4.320 -0.000 0.000 0.197 209 K C 2.068 178.613 176.600 -0.091 0.000 1.041 209 K CA 1.390 57.666 56.287 -0.018 0.000 0.970 209 K CB -0.166 32.343 32.500 0.014 0.000 0.773 209 K HN 0.069 nan 8.250 nan 0.000 0.479 210 S N 0.418 116.044 115.700 -0.123 0.000 2.496 210 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 210 S C 0.627 175.139 174.600 -0.147 0.000 0.996 210 S CA 0.142 58.270 58.200 -0.119 0.000 0.927 210 S CB 0.104 63.234 63.200 -0.117 0.000 0.774 210 S HN -0.050 nan 8.310 nan 0.000 0.524 211 K N 2.109 122.377 120.400 -0.221 0.000 2.322 211 K HA 0.374 4.694 4.320 -0.000 0.000 0.283 211 K C 0.831 177.307 176.600 -0.208 0.000 1.042 211 K CA -0.164 55.978 56.287 -0.243 0.000 0.958 211 K CB 0.832 33.108 32.500 -0.374 0.000 0.984 211 K HN 0.114 nan 8.250 nan 0.000 0.473 212 K N 0.686 120.998 120.400 -0.148 0.000 2.020 212 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 212 K C 0.399 176.926 176.600 -0.122 0.000 1.050 212 K CA 1.361 57.582 56.287 -0.110 0.000 0.929 212 K CB -0.027 32.425 32.500 -0.080 0.000 0.714 212 K HN 0.526 nan 8.250 nan 0.000 0.443 213 C N 2.019 121.232 119.300 -0.146 0.000 2.949 213 C HA 0.372 4.831 4.460 -0.000 0.000 0.306 213 C C -2.774 172.088 174.990 -0.213 0.000 1.045 213 C CA -2.466 56.467 59.018 -0.142 0.000 1.414 213 C CB 0.414 28.110 27.740 -0.074 0.000 1.854 213 C HN 0.189 nan 8.230 nan 0.000 0.487 214 P HA 0.227 nan 4.420 nan 0.000 0.275 214 P C -0.673 176.339 177.300 -0.479 0.000 1.227 214 P CA 0.189 62.842 63.100 -0.746 0.000 0.781 214 P CB 1.013 31.623 31.700 -1.815 0.000 0.906 215 M N 2.440 121.822 119.600 -0.362 0.000 2.464 215 M HA 0.662 5.142 4.480 -0.000 0.000 0.308 215 M C -0.897 175.329 176.300 -0.123 0.000 1.127 215 M CA -0.337 54.820 55.300 -0.237 0.000 0.913 215 M CB 2.349 34.866 32.600 -0.139 0.000 1.689 215 M HN 0.575 nan 8.290 nan 0.000 0.445 216 G N 3.445 112.284 108.800 0.064 0.000 2.642 216 G HA2 0.867 4.826 3.960 -0.000 0.000 0.293 216 G HA3 0.867 4.826 3.960 -0.000 0.000 0.293 216 G C -1.907 173.095 174.900 0.170 0.000 1.341 216 G CA -0.644 44.544 45.100 0.147 0.000 0.916 216 G HN 0.846 nan 8.290 nan 0.000 0.474 217 F N -0.872 119.057 119.950 -0.034 0.000 2.744 217 F HA 0.781 5.308 4.527 -0.000 0.000 0.311 217 F C -0.370 175.431 175.800 0.003 0.000 1.144 217 F CA -1.157 56.823 58.000 -0.033 0.000 0.938 217 F CB 1.118 40.087 39.000 -0.051 0.000 1.292 217 F HN 0.767 nan 8.300 nan 0.000 0.444 218 S N 0.696 116.511 115.700 0.191 0.000 2.664 218 S HA 0.760 5.229 4.470 -0.000 0.000 0.304 218 S C -1.780 173.069 174.600 0.414 0.000 1.099 218 S CA -0.673 57.614 58.200 0.145 0.000 1.003 218 S CB 2.061 65.310 63.200 0.081 0.000 1.092 218 S HN 1.027 nan 8.310 nan 0.000 0.525 219 Y N 1.107 121.543 120.300 0.228 0.000 2.329 219 Y HA 0.436 4.985 4.550 -0.000 0.000 0.328 219 Y C -1.404 174.617 175.900 0.202 0.000 0.992 219 Y CA -0.668 57.613 58.100 0.302 0.000 1.151 219 Y CB 1.421 40.163 38.460 0.470 0.000 1.150 219 Y HN 0.940 nan 8.280 nan 0.000 0.450 220 D N 4.265 124.571 120.400 -0.156 0.000 2.392 220 D HA 0.267 4.907 4.640 -0.000 0.000 0.228 220 D C -0.899 175.323 176.300 -0.131 0.000 1.074 220 D CA -0.135 53.833 54.000 -0.054 0.000 0.838 220 D CB 1.304 42.083 40.800 -0.035 0.000 1.067 220 D HN 0.392 nan 8.370 nan 0.000 0.511 221 T N 3.763 118.393 114.554 0.126 0.000 2.869 221 T HA 0.168 4.518 4.350 -0.000 0.000 0.295 221 T C 0.415 175.215 174.700 0.168 0.000 0.987 221 T CA -0.609 61.620 62.100 0.215 0.000 1.109 221 T CB 0.813 69.995 68.868 0.525 0.000 0.932 221 T HN 0.299 nan 8.240 nan 0.000 0.518 222 R N 2.153 122.707 120.500 0.089 0.000 2.446 222 R HA 0.030 4.370 4.340 -0.000 0.000 0.325 222 R C -0.260 176.143 176.300 0.172 0.000 0.997 222 R CA 0.071 56.209 56.100 0.064 0.000 1.010 222 R CB -1.024 29.241 30.300 -0.058 0.000 0.946 222 R HN 0.980 nan 8.270 nan 0.000 0.422 223 C N 5.338 124.775 119.300 0.228 0.000 3.268 223 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 223 C C 1.522 176.725 174.990 0.355 0.000 1.259 223 C CA 0.144 59.353 59.018 0.319 0.000 2.353 223 C CB -2.775 25.231 27.740 0.444 0.000 1.482 223 C HN 0.992 nan 8.230 nan 0.000 0.513 224 F N 1.672 121.742 119.950 0.200 0.000 2.087 224 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 224 F C 1.945 177.856 175.800 0.185 0.000 1.100 224 F CA 2.439 60.555 58.000 0.193 0.000 1.226 224 F CB 0.040 39.143 39.000 0.171 0.000 0.983 224 F HN 0.526 nan 8.300 nan 0.000 0.479 225 D N -0.351 120.254 120.400 0.342 0.000 2.116 225 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 225 D C 2.431 178.779 176.300 0.079 0.000 0.998 225 D CA 1.810 55.940 54.000 0.216 0.000 0.836 225 D CB -0.612 40.336 40.800 0.246 0.000 0.951 225 D HN 0.237 nan 8.370 nan 0.000 0.449 226 S N -0.622 115.147 115.700 0.114 0.000 2.453 226 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 226 S C 1.967 176.493 174.600 -0.122 0.000 1.005 226 S CA 1.327 59.491 58.200 -0.061 0.000 0.949 226 S CB -0.197 62.928 63.200 -0.126 0.000 0.774 226 S HN 0.526 nan 8.310 nan 0.000 0.510 227 T N -0.734 113.842 114.554 0.035 0.000 3.081 227 T HA 0.168 4.518 4.350 -0.000 0.000 0.255 227 T C 0.557 175.174 174.700 -0.138 0.000 1.113 227 T CA -0.058 62.061 62.100 0.032 0.000 1.082 227 T CB -0.326 68.573 68.868 0.050 0.000 0.939 227 T HN 0.019 nan 8.240 nan 0.000 0.506 228 V N 4.128 123.915 119.914 -0.211 0.000 2.479 228 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 228 V C 1.205 177.234 176.094 -0.109 0.000 1.031 228 V CA -0.224 61.967 62.300 -0.181 0.000 1.038 228 V CB 0.182 31.927 31.823 -0.129 0.000 0.981 228 V HN 0.725 nan 8.190 nan 0.000 0.478 229 T N 1.502 116.009 114.554 -0.078 0.000 2.849 229 T HA 0.329 4.679 4.350 -0.000 0.000 0.276 229 T C 1.019 175.694 174.700 -0.043 0.000 0.971 229 T CA -0.170 61.892 62.100 -0.063 0.000 0.949 229 T CB 1.190 70.029 68.868 -0.048 0.000 1.093 229 T HN 0.761 nan 8.240 nan 0.000 0.545 230 E N 0.037 120.215 120.200 -0.037 0.000 2.299 230 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 230 E C 2.134 178.731 176.600 -0.005 0.000 0.998 230 E CA 0.725 57.115 56.400 -0.016 0.000 0.851 230 E CB -0.238 29.455 29.700 -0.012 0.000 0.795 230 E HN 0.512 nan 8.360 nan 0.000 0.492 231 S N 1.307 116.999 115.700 -0.013 0.000 2.370 231 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 231 S C 1.513 176.121 174.600 0.013 0.000 1.033 231 S CA 1.757 59.953 58.200 -0.005 0.000 1.011 231 S CB -0.357 62.828 63.200 -0.024 0.000 0.852 231 S HN 0.239 nan 8.310 nan 0.000 0.457 232 D N 1.146 121.554 120.400 0.012 0.000 2.123 232 D HA -0.056 4.584 4.640 -0.000 0.000 0.196 232 D C 1.849 178.159 176.300 0.016 0.000 0.992 232 D CA 1.272 55.293 54.000 0.036 0.000 0.833 232 D CB -0.391 40.423 40.800 0.023 0.000 0.954 232 D HN 0.494 nan 8.370 nan 0.000 0.455 233 I N 0.311 120.888 120.570 0.012 0.000 2.439 233 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 233 I C 2.422 178.543 176.117 0.005 0.000 1.139 233 I CA 0.651 61.961 61.300 0.016 0.000 1.438 233 I CB -0.005 38.026 38.000 0.051 0.000 1.085 233 I HN -0.119 nan 8.210 nan 0.000 0.427 234 R N 0.172 120.677 120.500 0.009 0.000 2.066 234 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 234 R C 2.353 178.635 176.300 -0.030 0.000 1.131 234 R CA 1.122 57.223 56.100 0.003 0.000 0.955 234 R CB -0.489 29.818 30.300 0.010 0.000 0.851 234 R HN 0.134 nan 8.270 nan 0.000 0.432 235 V N 1.730 121.633 119.914 -0.018 0.000 2.282 235 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 235 V C 2.441 178.459 176.094 -0.126 0.000 1.057 235 V CA 2.273 64.555 62.300 -0.030 0.000 1.032 235 V CB -0.592 31.258 31.823 0.045 0.000 0.645 235 V HN 0.473 nan 8.190 nan 0.000 0.447 236 E N 0.135 120.235 120.200 -0.166 0.000 2.085 236 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 236 E C 2.250 178.432 176.600 -0.697 0.000 0.994 236 E CA 1.820 57.996 56.400 -0.373 0.000 0.801 236 E CB -0.242 29.292 29.700 -0.277 0.000 0.743 236 E HN 0.745 nan 8.360 nan 0.000 0.453 237 E N 0.496 120.463 120.200 -0.388 0.000 2.058 237 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 237 E C 2.204 178.698 176.600 -0.176 0.000 0.997 237 E CA 1.739 57.995 56.400 -0.239 0.000 0.801 237 E CB -0.190 29.514 29.700 0.007 0.000 0.746 237 E HN 0.352 nan 8.360 nan 0.000 0.450 238 S N 0.441 116.063 115.700 -0.129 0.000 2.387 238 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 238 S C 2.051 176.599 174.600 -0.087 0.000 1.035 238 S CA 1.376 59.533 58.200 -0.072 0.000 1.014 238 S CB -0.633 62.536 63.200 -0.050 0.000 0.836 238 S HN 0.362 nan 8.310 nan 0.000 0.466 239 I N 0.090 120.554 120.570 -0.176 0.000 2.202 239 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 239 I C 2.366 178.470 176.117 -0.021 0.000 1.091 239 I CA 1.434 62.654 61.300 -0.134 0.000 1.368 239 I CB -0.545 37.338 38.000 -0.194 0.000 1.058 239 I HN 0.247 nan 8.210 nan 0.000 0.410 240 Y N 0.950 121.242 120.300 -0.013 0.000 2.207 240 Y HA -0.221 4.328 4.550 -0.000 0.000 0.287 240 Y C 2.619 178.521 175.900 0.003 0.000 1.156 240 Y CA 0.660 58.756 58.100 -0.007 0.000 1.182 240 Y CB -1.093 37.373 38.460 0.010 0.000 0.979 240 Y HN 0.257 nan 8.280 nan 0.000 0.521 241 Q N -1.233 118.655 119.800 0.146 0.000 2.437 241 Q HA -0.110 4.230 4.340 -0.000 0.000 0.210 241 Q C 2.152 178.187 176.000 0.059 0.000 0.972 241 Q CA 0.868 56.727 55.803 0.093 0.000 0.903 241 Q CB -0.643 28.132 28.738 0.061 0.000 0.967 241 Q HN 0.515 nan 8.270 nan 0.000 0.486 242 C N -0.009 119.321 119.300 0.050 0.000 2.481 242 C HA 0.033 4.493 4.460 -0.000 0.000 0.275 242 C C 1.431 176.439 174.990 0.031 0.000 1.419 242 C CA -0.826 58.210 59.018 0.029 0.000 1.773 242 C CB -0.723 27.024 27.740 0.012 0.000 1.862 242 C HN 0.378 nan 8.230 nan 0.000 0.530 243 C N 2.144 121.472 119.300 0.047 0.000 2.652 243 C HA 0.112 4.572 4.460 -0.000 0.000 0.412 243 C C 0.680 175.689 174.990 0.032 0.000 1.294 243 C CA -0.498 58.541 59.018 0.035 0.000 2.127 243 C CB -0.339 27.424 27.740 0.040 0.000 2.691 243 C HN 0.520 nan 8.230 nan 0.000 0.615 244 D N 2.026 122.439 120.400 0.022 0.000 2.401 244 D HA 0.255 4.895 4.640 -0.000 0.000 0.254 244 D C -0.803 175.514 176.300 0.029 0.000 1.192 244 D CA 0.490 54.504 54.000 0.023 0.000 0.885 244 D CB 0.409 41.219 40.800 0.017 0.000 1.147 244 D HN 0.428 nan 8.370 nan 0.000 0.478 245 L N 2.508 123.753 121.223 0.037 0.000 2.381 245 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 245 L C 0.316 177.216 176.870 0.049 0.000 0.997 245 L CA -1.162 53.706 54.840 0.047 0.000 0.818 245 L CB 1.924 44.017 42.059 0.057 0.000 1.310 245 L HN 0.383 nan 8.230 nan 0.000 0.416 246 A N 3.044 125.899 122.820 0.058 0.000 2.498 246 A HA 0.329 4.648 4.320 -0.000 0.000 0.239 246 A C -1.705 175.924 177.584 0.075 0.000 1.068 246 A CA -0.869 51.207 52.037 0.064 0.000 0.766 246 A CB -0.096 18.949 19.000 0.075 0.000 1.003 246 A HN 0.623 nan 8.150 nan 0.000 0.497 247 P HA -0.222 nan 4.420 nan 0.000 0.216 247 P C 1.078 178.417 177.300 0.065 0.000 1.157 247 P CA 1.822 64.955 63.100 0.054 0.000 0.880 247 P CB 0.080 31.806 31.700 0.044 0.000 0.791 248 E N -0.721 119.547 120.200 0.112 0.000 2.160 248 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 248 E C 2.046 178.750 176.600 0.173 0.000 0.991 248 E CA 1.226 57.723 56.400 0.163 0.000 0.810 248 E CB -0.483 29.437 29.700 0.365 0.000 0.742 248 E HN 0.208 nan 8.360 nan 0.000 0.466 249 A N 1.480 124.424 122.820 0.206 0.000 1.898 249 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 249 A C 2.113 179.754 177.584 0.095 0.000 1.181 249 A CA 1.230 53.384 52.037 0.195 0.000 0.620 249 A CB -0.352 18.745 19.000 0.162 0.000 0.819 249 A HN 0.054 nan 8.150 nan 0.000 0.442 250 R N -1.012 119.529 120.500 0.069 0.000 2.066 250 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 250 R C 2.449 178.759 176.300 0.017 0.000 1.131 250 R CA 1.838 57.967 56.100 0.049 0.000 0.955 250 R CB -0.233 30.093 30.300 0.043 0.000 0.851 250 R HN 0.528 nan 8.270 nan 0.000 0.432 251 Q N 0.392 120.181 119.800 -0.019 0.000 2.050 251 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 251 Q C 1.830 177.761 176.000 -0.115 0.000 0.980 251 Q CA 2.241 58.003 55.803 -0.068 0.000 0.840 251 Q CB -0.439 28.240 28.738 -0.099 0.000 0.898 251 Q HN 0.404 nan 8.270 nan 0.000 0.424 252 A N 0.466 123.177 122.820 -0.182 0.000 1.884 252 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 252 A C 2.194 179.728 177.584 -0.082 0.000 1.197 252 A CA 1.925 53.811 52.037 -0.252 0.000 0.637 252 A CB -1.025 17.779 19.000 -0.328 0.000 0.827 252 A HN 0.507 nan 8.150 nan 0.000 0.450 253 I N -1.395 119.186 120.570 0.019 0.000 2.286 253 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 253 I C 2.705 178.879 176.117 0.097 0.000 1.115 253 I CA 1.751 63.118 61.300 0.111 0.000 1.392 253 I CB -0.260 37.831 38.000 0.152 0.000 1.065 253 I HN 0.326 nan 8.210 nan 0.000 0.418 254 R N 1.049 121.573 120.500 0.039 0.000 2.057 254 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 254 R C 2.359 178.653 176.300 -0.010 0.000 1.136 254 R CA 2.005 58.121 56.100 0.027 0.000 0.952 254 R CB -0.584 29.719 30.300 0.005 0.000 0.848 254 R HN 0.146 nan 8.270 nan 0.000 0.430 255 S N 0.648 116.313 115.700 -0.058 0.000 2.356 255 S HA -0.096 4.373 4.470 -0.000 0.000 0.223 255 S C 1.886 176.415 174.600 -0.118 0.000 1.032 255 S CA 1.441 59.587 58.200 -0.090 0.000 1.005 255 S CB -0.369 62.753 63.200 -0.131 0.000 0.867 255 S HN 0.260 nan 8.310 nan 0.000 0.449 256 L N 1.092 122.225 121.223 -0.150 0.000 2.079 256 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 256 L C 2.674 179.321 176.870 -0.372 0.000 1.081 256 L CA 1.184 55.831 54.840 -0.321 0.000 0.752 256 L CB -1.071 40.785 42.059 -0.338 0.000 0.896 256 L HN 0.333 nan 8.230 nan 0.000 0.433 257 T N -1.163 113.363 114.554 -0.047 0.000 2.701 257 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 257 T C 1.797 176.516 174.700 0.031 0.000 1.040 257 T CA 1.098 63.271 62.100 0.121 0.000 1.147 257 T CB -0.096 68.892 68.868 0.201 0.000 0.865 257 T HN 0.254 nan 8.240 nan 0.000 0.426 258 E N 1.035 121.233 120.200 -0.003 0.000 2.150 258 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 258 E C 2.330 178.912 176.600 -0.030 0.000 0.985 258 E CA 0.950 57.346 56.400 -0.007 0.000 0.814 258 E CB -0.102 29.591 29.700 -0.011 0.000 0.752 258 E HN 0.449 nan 8.360 nan 0.000 0.466 259 R N -0.729 119.726 120.500 -0.075 0.000 2.206 259 R HA 0.107 4.447 4.340 -0.000 0.000 0.198 259 R C 1.837 178.072 176.300 -0.108 0.000 0.986 259 R CA 0.287 56.339 56.100 -0.079 0.000 1.029 259 R CB 0.270 30.515 30.300 -0.091 0.000 0.966 259 R HN 0.039 nan 8.270 nan 0.000 0.487 260 L N -2.134 118.981 121.223 -0.180 0.000 2.775 260 L HA 0.191 4.531 4.340 -0.000 0.000 0.175 260 L C 1.273 178.094 176.870 -0.082 0.000 1.110 260 L CA 0.813 55.535 54.840 -0.197 0.000 0.862 260 L CB -0.329 41.516 42.059 -0.356 0.000 1.381 260 L HN -0.122 nan 8.230 nan 0.000 0.499 261 Y N 0.060 120.370 120.300 0.017 0.000 2.242 261 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 261 Y C 2.596 178.494 175.900 -0.003 0.000 1.137 261 Y CA 1.423 59.540 58.100 0.028 0.000 1.181 261 Y CB -0.704 37.797 38.460 0.067 0.000 0.989 261 Y HN 0.176 nan 8.280 nan 0.000 0.527 262 I N -0.888 119.760 120.570 0.131 0.000 2.676 262 I HA 0.081 4.250 4.170 -0.000 0.000 0.259 262 I C 0.996 177.105 176.117 -0.013 0.000 1.194 262 I CA 1.079 62.412 61.300 0.055 0.000 1.473 262 I CB -0.165 37.863 38.000 0.046 0.000 1.096 262 I HN 0.286 nan 8.210 nan 0.000 0.443 263 G N -1.112 107.654 108.800 -0.057 0.000 2.368 263 G HA2 0.428 4.388 3.960 -0.000 0.000 0.302 263 G HA3 0.428 4.388 3.960 -0.000 0.000 0.302 263 G C -0.753 173.962 174.900 -0.308 0.000 1.329 263 G CA -0.376 44.610 45.100 -0.191 0.000 0.935 263 G HN 0.493 nan 8.290 nan 0.000 0.590 264 G N -0.965 107.374 108.800 -0.769 0.000 2.324 264 G HA2 0.738 4.698 3.960 -0.000 0.000 0.293 264 G HA3 0.738 4.698 3.960 -0.000 0.000 0.293 264 G C -3.470 170.759 174.900 -1.119 0.000 1.297 264 G CA 0.213 44.814 45.100 -0.831 0.000 0.853 264 G HN 0.864 nan 8.290 nan 0.000 0.535 265 P HA 0.522 nan 4.420 nan 0.000 0.274 265 P C -0.644 176.575 177.300 -0.136 0.000 1.231 265 P CA -0.167 62.846 63.100 -0.144 0.000 0.790 265 P CB 1.228 32.965 31.700 0.062 0.000 0.951 266 L N 1.849 123.036 121.223 -0.061 0.000 2.346 266 L HA 0.538 4.877 4.340 -0.000 0.000 0.276 266 L C 0.368 177.242 176.870 0.006 0.000 1.006 266 L CA -0.299 54.523 54.840 -0.030 0.000 0.817 266 L CB 1.996 44.070 42.059 0.025 0.000 1.272 266 L HN 0.278 nan 8.230 nan 0.000 0.421 267 T N 0.595 115.133 114.554 -0.028 0.000 2.863 267 T HA 0.383 4.732 4.350 -0.000 0.000 0.285 267 T C -0.425 174.256 174.700 -0.030 0.000 1.009 267 T CA -0.907 61.182 62.100 -0.020 0.000 0.989 267 T CB 1.621 70.463 68.868 -0.044 0.000 1.004 267 T HN 0.641 nan 8.240 nan 0.000 0.455 268 N N 0.323 119.021 118.700 -0.002 0.000 2.434 268 N HA 0.155 4.895 4.740 -0.000 0.000 0.266 268 N C 1.423 176.922 175.510 -0.019 0.000 1.223 268 N CA -0.351 52.697 53.050 -0.003 0.000 0.972 268 N CB 0.398 38.895 38.487 0.017 0.000 1.207 268 N HN 0.507 nan 8.380 nan 0.000 0.525 269 S N -0.190 115.506 115.700 -0.007 0.000 2.440 269 S HA -0.195 4.275 4.470 -0.000 0.000 0.240 269 S C 0.955 175.548 174.600 -0.011 0.000 1.014 269 S CA 0.920 59.118 58.200 -0.004 0.000 0.980 269 S CB -0.492 62.719 63.200 0.019 0.000 0.775 269 S HN 0.671 nan 8.310 nan 0.000 0.499 270 K N 0.713 121.109 120.400 -0.007 0.000 2.458 270 K HA 0.266 4.586 4.320 -0.000 0.000 0.194 270 K C 1.229 177.822 176.600 -0.012 0.000 1.024 270 K CA 0.349 56.632 56.287 -0.007 0.000 1.108 270 K CB -0.205 32.296 32.500 0.001 0.000 0.846 270 K HN 0.570 nan 8.250 nan 0.000 0.518 271 G N 1.770 110.558 108.800 -0.020 0.000 2.159 271 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.256 271 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.256 271 G C -0.246 174.651 174.900 -0.006 0.000 0.977 271 G CA -0.028 45.059 45.100 -0.022 0.000 0.652 271 G HN 0.381 nan 8.290 nan 0.000 0.531 272 Q N 0.021 119.824 119.800 0.004 0.000 2.235 272 Q HA 0.333 4.673 4.340 -0.000 0.000 0.250 272 Q C 0.323 176.342 176.000 0.031 0.000 0.909 272 Q CA -0.625 55.189 55.803 0.018 0.000 0.910 272 Q CB 1.100 29.852 28.738 0.023 0.000 1.223 272 Q HN 0.395 nan 8.270 nan 0.000 0.432 273 N N 1.413 120.137 118.700 0.040 0.000 2.438 273 N HA -0.034 4.706 4.740 -0.000 0.000 0.267 273 N C -0.071 175.490 175.510 0.087 0.000 1.222 273 N CA -0.284 52.800 53.050 0.056 0.000 0.930 273 N CB 0.551 39.070 38.487 0.054 0.000 1.083 273 N HN 0.602 nan 8.380 nan 0.000 0.476 274 C N 3.005 122.371 119.300 0.110 0.000 2.611 274 C HA 0.464 4.924 4.460 -0.000 0.000 0.282 274 C C 1.067 176.214 174.990 0.263 0.000 1.321 274 C CA 0.883 60.015 59.018 0.190 0.000 1.747 274 C CB -1.034 26.828 27.740 0.203 0.000 2.124 274 C HN 0.961 nan 8.230 nan 0.000 0.531 275 G N -1.472 107.413 108.800 0.141 0.000 2.373 275 G HA2 0.273 4.233 3.960 -0.000 0.000 0.250 275 G HA3 0.273 4.233 3.960 -0.000 0.000 0.250 275 G C -2.109 172.810 174.900 0.032 0.000 1.304 275 G CA -0.210 44.917 45.100 0.046 0.000 0.948 275 G HN 0.161 nan 8.290 nan 0.000 0.474 276 Y N 0.585 120.740 120.300 -0.243 0.000 2.433 276 Y HA 0.741 5.291 4.550 -0.000 0.000 0.337 276 Y C -0.056 175.693 175.900 -0.252 0.000 1.026 276 Y CA -0.813 57.174 58.100 -0.188 0.000 1.037 276 Y CB 1.983 40.350 38.460 -0.155 0.000 1.245 276 Y HN 0.695 nan 8.280 nan 0.000 0.443 277 R N 4.772 124.950 120.500 -0.537 0.000 2.346 277 R HA 0.543 4.883 4.340 -0.000 0.000 0.311 277 R C -0.676 175.345 176.300 -0.466 0.000 0.983 277 R CA -0.572 55.189 56.100 -0.565 0.000 0.880 277 R CB 0.822 30.882 30.300 -0.401 0.000 1.100 277 R HN 0.875 nan 8.270 nan 0.000 0.453 278 R N 3.734 123.976 120.500 -0.430 0.000 2.776 278 R HA 0.224 4.564 4.340 -0.000 0.000 0.391 278 R C -0.783 175.358 176.300 -0.265 0.000 1.116 278 R CA -0.296 55.665 56.100 -0.231 0.000 1.056 278 R CB 0.329 30.560 30.300 -0.114 0.000 1.369 278 R HN 0.803 nan 8.270 nan 0.000 0.590 279 C N -2.474 116.637 119.300 -0.316 0.000 3.292 279 C HA 0.546 5.005 4.460 -0.000 0.000 0.369 279 C C -0.452 174.459 174.990 -0.131 0.000 1.664 279 C CA -1.464 57.410 59.018 -0.240 0.000 1.204 279 C CB 1.139 28.675 27.740 -0.340 0.000 1.978 279 C HN 0.470 nan 8.230 nan 0.000 0.435 280 R N 1.103 121.575 120.500 -0.047 0.000 2.537 280 R HA 0.507 4.847 4.340 -0.000 0.000 0.280 280 R C 0.151 176.499 176.300 0.082 0.000 1.058 280 R CA 0.820 56.948 56.100 0.046 0.000 1.057 280 R CB 0.352 30.715 30.300 0.105 0.000 0.973 280 R HN 1.183 nan 8.270 nan 0.000 0.438 281 A N 3.418 126.306 122.820 0.113 0.000 2.362 281 A HA 0.175 4.495 4.320 -0.000 0.000 0.276 281 A C 1.046 178.733 177.584 0.172 0.000 1.153 281 A CA -0.045 52.082 52.037 0.151 0.000 0.813 281 A CB 0.566 19.663 19.000 0.163 0.000 1.081 281 A HN 1.023 nan 8.150 nan 0.000 0.507 282 S N 2.325 118.139 115.700 0.190 0.000 2.423 282 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 282 S C 1.144 175.848 174.600 0.174 0.000 1.014 282 S CA 0.969 59.279 58.200 0.183 0.000 0.965 282 S CB -0.024 63.289 63.200 0.189 0.000 0.785 282 S HN 1.258 nan 8.310 nan 0.000 0.495 283 G N 1.873 110.795 108.800 0.203 0.000 4.644 283 G HA2 0.527 4.487 3.960 -0.000 0.000 0.307 283 G HA3 0.527 4.487 3.960 -0.000 0.000 0.307 283 G C -0.172 174.858 174.900 0.217 0.000 1.331 283 G CA -0.104 45.121 45.100 0.209 0.000 1.059 283 G HN 0.556 nan 8.290 nan 0.000 0.590 284 V N -2.485 117.547 119.914 0.196 0.000 3.126 284 V HA 0.603 4.723 4.120 -0.000 0.000 0.314 284 V C 1.292 177.483 176.094 0.162 0.000 1.138 284 V CA -0.945 61.489 62.300 0.224 0.000 1.034 284 V CB 1.668 33.702 31.823 0.351 0.000 1.075 284 V HN 0.065 nan 8.190 nan 0.000 0.442 285 L N 2.057 123.386 121.223 0.177 0.000 2.083 285 L HA -0.018 4.321 4.340 -0.000 0.000 0.209 285 L C 2.335 179.234 176.870 0.050 0.000 1.083 285 L CA 3.082 58.003 54.840 0.135 0.000 0.752 285 L CB -0.776 41.383 42.059 0.167 0.000 0.899 285 L HN 1.102 nan 8.230 nan 0.000 0.433 286 T N -5.621 108.890 114.554 -0.072 0.000 3.148 286 T HA -0.073 4.277 4.350 -0.000 0.000 0.253 286 T C 1.759 176.410 174.700 -0.081 0.000 1.134 286 T CA 0.875 62.870 62.100 -0.176 0.000 1.051 286 T CB -0.736 67.834 68.868 -0.496 0.000 0.959 286 T HN 0.342 nan 8.240 nan 0.000 0.525 287 T N 1.321 115.866 114.554 -0.014 0.000 2.746 287 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 287 T C 2.156 176.893 174.700 0.062 0.000 1.039 287 T CA 1.914 64.043 62.100 0.049 0.000 1.142 287 T CB -0.717 68.208 68.868 0.094 0.000 0.866 287 T HN 0.537 nan 8.240 nan 0.000 0.444 288 S N -0.853 114.856 115.700 0.014 0.000 2.362 288 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 288 S C 2.497 177.108 174.600 0.019 0.000 1.032 288 S CA 1.386 59.572 58.200 -0.023 0.000 0.973 288 S CB -1.074 62.008 63.200 -0.197 0.000 0.849 288 S HN 0.741 nan 8.310 nan 0.000 0.465 289 C N 1.388 120.682 119.300 -0.011 0.000 2.429 289 C HA 0.143 4.602 4.460 -0.000 0.000 0.277 289 C C 2.814 177.868 174.990 0.107 0.000 1.262 289 C CA 1.066 60.108 59.018 0.039 0.000 1.733 289 C CB -1.795 25.932 27.740 -0.022 0.000 2.010 289 C HN 0.713 nan 8.230 nan 0.000 0.483 290 G N 0.556 109.423 108.800 0.111 0.000 2.421 290 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 290 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 290 G C 1.523 176.527 174.900 0.174 0.000 1.171 290 G CA 1.042 46.217 45.100 0.125 0.000 0.775 290 G HN 0.585 nan 8.290 nan 0.000 0.543 291 N N 0.378 119.197 118.700 0.198 0.000 2.166 291 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 291 N C 2.366 177.941 175.510 0.108 0.000 1.019 291 N CA 1.555 54.757 53.050 0.253 0.000 0.856 291 N CB -0.633 37.925 38.487 0.119 0.000 0.993 291 N HN 0.244 nan 8.380 nan 0.000 0.426 292 T N 1.568 116.197 114.554 0.125 0.000 2.777 292 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 292 T C 2.147 176.946 174.700 0.166 0.000 1.040 292 T CA 0.519 62.709 62.100 0.150 0.000 1.141 292 T CB -0.181 68.862 68.868 0.292 0.000 0.868 292 T HN 0.118 nan 8.240 nan 0.000 0.444 293 L N 0.713 122.017 121.223 0.135 0.000 2.046 293 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 293 L C 2.916 179.888 176.870 0.170 0.000 1.077 293 L CA 1.247 56.147 54.840 0.100 0.000 0.747 293 L CB -0.919 41.157 42.059 0.028 0.000 0.896 293 L HN 0.291 nan 8.230 nan 0.000 0.432 294 T N -1.431 113.247 114.554 0.207 0.000 2.737 294 T HA -0.226 4.123 4.350 -0.000 0.000 0.265 294 T C 2.023 176.924 174.700 0.335 0.000 1.038 294 T CA 1.361 63.616 62.100 0.258 0.000 1.144 294 T CB -0.533 68.537 68.868 0.336 0.000 0.866 294 T HN 0.464 nan 8.240 nan 0.000 0.434 295 C N 0.832 120.377 119.300 0.409 0.000 2.413 295 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 295 C C 2.390 177.518 174.990 0.229 0.000 1.228 295 C CA 0.844 60.056 59.018 0.322 0.000 1.731 295 C CB -1.469 26.307 27.740 0.060 0.000 2.042 295 C HN 0.638 nan 8.230 nan 0.000 0.468 296 Y N 1.012 121.365 120.300 0.088 0.000 2.165 296 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 296 Y C 2.195 178.110 175.900 0.025 0.000 1.155 296 Y CA 2.228 60.361 58.100 0.055 0.000 1.164 296 Y CB -0.589 37.894 38.460 0.038 0.000 0.978 296 Y HN 0.381 nan 8.280 nan 0.000 0.513 297 L N 0.967 122.271 121.223 0.135 0.000 1.976 297 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 297 L C 2.154 178.920 176.870 -0.173 0.000 1.071 297 L CA 2.056 56.851 54.840 -0.074 0.000 0.746 297 L CB -0.909 41.069 42.059 -0.134 0.000 0.890 297 L HN 0.138 nan 8.230 nan 0.000 0.432 298 K N -0.393 119.981 120.400 -0.044 0.000 2.057 298 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 298 K C 2.086 178.724 176.600 0.063 0.000 1.049 298 K CA 1.401 57.687 56.287 -0.002 0.000 0.931 298 K CB -0.460 32.139 32.500 0.166 0.000 0.714 298 K HN 0.505 nan 8.250 nan 0.000 0.440 299 A N 1.050 123.899 122.820 0.048 0.000 1.898 299 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 299 A C 2.243 179.888 177.584 0.102 0.000 1.181 299 A CA 1.976 54.086 52.037 0.121 0.000 0.620 299 A CB -0.969 18.121 19.000 0.150 0.000 0.819 299 A HN 0.257 nan 8.150 nan 0.000 0.442 300 T N 0.488 114.955 114.554 -0.144 0.000 2.746 300 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 300 T C 2.215 176.882 174.700 -0.055 0.000 1.039 300 T CA 1.664 63.642 62.100 -0.204 0.000 1.142 300 T CB -0.485 68.093 68.868 -0.484 0.000 0.866 300 T HN 0.593 nan 8.240 nan 0.000 0.444 301 A N 1.464 124.267 122.820 -0.028 0.000 1.902 301 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 301 A C 2.644 180.332 177.584 0.173 0.000 1.181 301 A CA 1.789 53.876 52.037 0.084 0.000 0.623 301 A CB -1.079 17.959 19.000 0.064 0.000 0.818 301 A HN 0.513 nan 8.150 nan 0.000 0.443 302 A N -1.052 121.914 122.820 0.244 0.000 1.969 302 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 302 A C 2.274 180.014 177.584 0.260 0.000 1.169 302 A CA 1.532 53.633 52.037 0.106 0.000 0.635 302 A CB -1.205 17.580 19.000 -0.359 0.000 0.810 302 A HN 0.597 nan 8.150 nan 0.000 0.445 303 C N -0.768 118.740 119.300 0.347 0.000 2.413 303 C HA -0.133 4.327 4.460 -0.000 0.000 0.278 303 C C 2.817 177.817 174.990 0.016 0.000 1.224 303 C CA 1.197 60.334 59.018 0.199 0.000 1.732 303 C CB -1.327 26.461 27.740 0.080 0.000 2.050 303 C HN 0.627 nan 8.230 nan 0.000 0.463 304 R N 1.039 121.481 120.500 -0.096 0.000 2.119 304 R HA -0.194 4.146 4.340 -0.000 0.000 0.246 304 R C 2.331 178.342 176.300 -0.481 0.000 1.146 304 R CA 1.804 57.725 56.100 -0.297 0.000 0.962 304 R CB -0.627 29.427 30.300 -0.410 0.000 0.863 304 R HN 0.613 nan 8.270 nan 0.000 0.442 305 A N 1.207 123.772 122.820 -0.426 0.000 1.877 305 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 305 A C 2.233 179.791 177.584 -0.044 0.000 1.186 305 A CA 1.675 53.593 52.037 -0.200 0.000 0.620 305 A CB -0.491 18.486 19.000 -0.037 0.000 0.822 305 A HN 0.402 nan 8.150 nan 0.000 0.443 306 A N -1.421 121.408 122.820 0.015 0.000 2.238 306 A HA 0.296 4.616 4.320 -0.000 0.000 0.208 306 A C 0.915 178.512 177.584 0.022 0.000 1.177 306 A CA 0.752 52.818 52.037 0.049 0.000 0.804 306 A CB -0.504 18.573 19.000 0.129 0.000 0.823 306 A HN 0.494 nan 8.150 nan 0.000 0.482 307 K N -0.850 119.547 120.400 -0.006 0.000 3.148 307 K HA -0.163 4.157 4.320 -0.000 0.000 0.267 307 K C -0.736 175.863 176.600 -0.002 0.000 0.996 307 K CA 0.439 56.722 56.287 -0.007 0.000 0.737 307 K CB -1.874 30.629 32.500 0.006 0.000 1.308 307 K HN 0.576 nan 8.250 nan 0.000 0.470 308 L N 1.240 122.462 121.223 -0.001 0.000 2.380 308 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 308 L C 0.990 177.849 176.870 -0.018 0.000 1.138 308 L CA -0.281 54.554 54.840 -0.009 0.000 0.832 308 L CB 0.550 42.602 42.059 -0.012 0.000 1.124 308 L HN 0.149 nan 8.230 nan 0.000 0.454 309 Q N 2.336 122.123 119.800 -0.023 0.000 2.241 309 Q HA 0.130 4.470 4.340 -0.000 0.000 0.254 309 Q C -0.699 175.275 176.000 -0.043 0.000 0.917 309 Q CA -0.466 55.320 55.803 -0.028 0.000 0.919 309 Q CB 1.472 30.195 28.738 -0.026 0.000 1.237 309 Q HN 0.490 nan 8.270 nan 0.000 0.434 310 D N 0.720 121.096 120.400 -0.039 0.000 2.890 310 D HA -0.173 4.467 4.640 -0.000 0.000 0.226 310 D C -0.760 175.503 176.300 -0.062 0.000 1.207 310 D CA 0.562 54.534 54.000 -0.047 0.000 0.764 310 D CB -1.286 39.480 40.800 -0.057 0.000 0.948 310 D HN 0.425 nan 8.370 nan 0.000 0.404 311 C N 1.251 120.520 119.300 -0.052 0.000 2.394 311 C HA 0.376 4.836 4.460 -0.000 0.000 0.362 311 C C 1.099 176.058 174.990 -0.052 0.000 1.268 311 C CA -0.184 58.794 59.018 -0.067 0.000 1.828 311 C CB 0.494 28.195 27.740 -0.065 0.000 2.442 311 C HN 0.329 nan 8.230 nan 0.000 0.549 312 T N 6.166 120.678 114.554 -0.070 0.000 2.794 312 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 312 T C -0.258 174.429 174.700 -0.022 0.000 0.987 312 T CA -0.280 61.807 62.100 -0.023 0.000 0.993 312 T CB 1.013 69.835 68.868 -0.076 0.000 0.939 312 T HN 0.773 nan 8.240 nan 0.000 0.449 313 M N 2.265 121.906 119.600 0.069 0.000 2.619 313 M HA 0.865 5.345 4.480 -0.000 0.000 0.297 313 M C -1.951 174.456 176.300 0.178 0.000 1.229 313 M CA -1.350 53.980 55.300 0.051 0.000 0.860 313 M CB 2.000 34.589 32.600 -0.018 0.000 1.741 313 M HN 0.382 nan 8.290 nan 0.000 0.462 314 L N 2.657 123.952 121.223 0.119 0.000 2.406 314 L HA 0.792 5.132 4.340 -0.000 0.000 0.272 314 L C -1.754 175.119 176.870 0.006 0.000 0.980 314 L CA -0.433 54.480 54.840 0.122 0.000 0.831 314 L CB 2.145 44.316 42.059 0.186 0.000 1.253 314 L HN 0.714 nan 8.230 nan 0.000 0.406 315 V N 4.369 124.261 119.914 -0.037 0.000 2.604 315 V HA 0.614 4.734 4.120 -0.000 0.000 0.305 315 V C -0.497 175.411 176.094 -0.308 0.000 1.043 315 V CA -0.745 61.509 62.300 -0.078 0.000 0.888 315 V CB 1.960 33.831 31.823 0.080 0.000 0.995 315 V HN 0.779 nan 8.190 nan 0.000 0.429 316 N N 3.253 121.732 118.700 -0.369 0.000 2.577 316 N HA 0.428 5.168 4.740 -0.000 0.000 0.275 316 N C 0.622 176.011 175.510 -0.202 0.000 1.091 316 N CA 0.372 53.002 53.050 -0.700 0.000 0.843 316 N CB 2.241 40.213 38.487 -0.858 0.000 1.295 316 N HN 1.036 nan 8.380 nan 0.000 0.530 317 G N 3.286 112.133 108.800 0.079 0.000 2.672 317 G HA2 -0.415 3.544 3.960 -0.000 0.000 0.324 317 G HA3 -0.415 3.544 3.960 -0.000 0.000 0.324 317 G C 0.680 175.419 174.900 -0.269 0.000 1.286 317 G CA 1.072 46.175 45.100 0.006 0.000 1.004 317 G HN 0.703 nan 8.290 nan 0.000 0.548 318 D N 0.998 121.139 120.400 -0.431 0.000 2.347 318 D HA -0.004 4.636 4.640 -0.000 0.000 0.215 318 D C 0.347 176.519 176.300 -0.213 0.000 0.976 318 D CA 0.799 54.387 54.000 -0.686 0.000 0.884 318 D CB -0.227 40.165 40.800 -0.679 0.000 0.915 318 D HN 0.381 nan 8.370 nan 0.000 0.526 319 D N 0.809 121.138 120.400 -0.118 0.000 2.343 319 D HA 0.250 4.890 4.640 -0.000 0.000 0.255 319 D C -0.660 175.613 176.300 -0.044 0.000 1.187 319 D CA -0.194 53.778 54.000 -0.047 0.000 0.875 319 D CB 1.195 41.963 40.800 -0.054 0.000 1.136 319 D HN 0.143 nan 8.370 nan 0.000 0.469 320 L N 4.786 126.026 121.223 0.028 0.000 2.470 320 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 320 L C -1.740 175.133 176.870 0.005 0.000 0.964 320 L CA -0.710 54.154 54.840 0.040 0.000 0.839 320 L CB 1.962 44.105 42.059 0.140 0.000 1.276 320 L HN 0.092 nan 8.230 nan 0.000 0.403 321 V N 5.964 125.833 119.914 -0.074 0.000 2.656 321 V HA 0.850 4.970 4.120 -0.000 0.000 0.307 321 V C -1.472 174.447 176.094 -0.291 0.000 1.051 321 V CA -0.315 61.873 62.300 -0.187 0.000 0.893 321 V CB 2.305 34.057 31.823 -0.118 0.000 0.999 321 V HN 0.639 nan 8.190 nan 0.000 0.426 322 V N 7.438 126.982 119.914 -0.617 0.000 2.604 322 V HA 0.612 4.732 4.120 -0.000 0.000 0.305 322 V C -0.347 175.457 176.094 -0.484 0.000 1.043 322 V CA -0.472 61.450 62.300 -0.631 0.000 0.888 322 V CB 1.785 32.984 31.823 -1.040 0.000 0.995 322 V HN 0.795 nan 8.190 nan 0.000 0.429 323 I N 4.590 125.008 120.570 -0.253 0.000 2.466 323 I HA 0.689 4.859 4.170 -0.000 0.000 0.289 323 I C -0.156 175.860 176.117 -0.168 0.000 1.026 323 I CA -0.312 60.895 61.300 -0.155 0.000 1.078 323 I CB 1.795 39.751 38.000 -0.073 0.000 1.249 323 I HN 0.915 nan 8.210 nan 0.000 0.429 324 C N 2.401 121.603 119.300 -0.163 0.000 3.336 324 C HA 0.583 5.043 4.460 -0.000 0.000 0.352 324 C C -0.656 174.241 174.990 -0.154 0.000 1.567 324 C CA -0.877 58.062 59.018 -0.131 0.000 1.328 324 C CB 1.883 29.581 27.740 -0.069 0.000 1.922 324 C HN 0.615 nan 8.230 nan 0.000 0.439 325 E N 1.891 122.025 120.200 -0.110 0.000 2.194 325 E HA 0.315 4.665 4.350 -0.000 0.000 0.284 325 E C 0.141 176.709 176.600 -0.054 0.000 1.035 325 E CA 0.487 56.827 56.400 -0.101 0.000 0.836 325 E CB 1.744 31.397 29.700 -0.078 0.000 1.070 325 E HN 0.729 nan 8.360 nan 0.000 0.401 326 S N 1.987 117.666 115.700 -0.035 0.000 2.573 326 S HA 0.248 4.718 4.470 -0.000 0.000 0.277 326 S C 0.442 175.055 174.600 0.022 0.000 1.346 326 S CA 0.311 58.540 58.200 0.048 0.000 1.034 326 S CB 0.591 63.875 63.200 0.140 0.000 0.879 326 S HN 0.525 nan 8.310 nan 0.000 0.528 327 A N 2.655 125.497 122.820 0.037 0.000 2.609 327 A HA 0.667 4.987 4.320 -0.000 0.000 0.286 327 A C 0.709 178.301 177.584 0.012 0.000 1.138 327 A CA 0.235 52.280 52.037 0.014 0.000 0.960 327 A CB -0.555 18.450 19.000 0.008 0.000 1.208 327 A HN 1.961 nan 8.150 nan 0.000 0.541 328 G N -1.113 107.698 108.800 0.018 0.000 2.576 328 G HA2 0.155 4.114 3.960 -0.000 0.000 0.686 328 G HA3 0.155 4.114 3.960 -0.000 0.000 0.686 328 G C 0.522 175.436 174.900 0.023 0.000 1.242 328 G CA 0.237 45.333 45.100 -0.007 0.000 0.819 328 G HN 1.102 nan 8.290 nan 0.000 0.655 329 T N -1.572 112.972 114.554 -0.017 0.000 2.737 329 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 329 T C 2.119 176.852 174.700 0.055 0.000 1.038 329 T CA 2.242 64.362 62.100 0.034 0.000 1.144 329 T CB -0.310 68.533 68.868 -0.042 0.000 0.866 329 T HN 0.600 nan 8.240 nan 0.000 0.434 330 Q N 1.338 121.150 119.800 0.021 0.000 2.112 330 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 330 Q C 2.485 178.497 176.000 0.021 0.000 0.987 330 Q CA 2.069 57.883 55.803 0.018 0.000 0.858 330 Q CB -0.155 28.587 28.738 0.006 0.000 0.905 330 Q HN 0.810 nan 8.270 nan 0.000 0.420 331 E N -0.375 119.838 120.200 0.021 0.000 2.170 331 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 331 E C 1.095 177.709 176.600 0.023 0.000 0.981 331 E CA 0.907 57.318 56.400 0.017 0.000 0.830 331 E CB -0.243 29.464 29.700 0.012 0.000 0.775 331 E HN 0.334 nan 8.360 nan 0.000 0.470 332 D N 1.944 122.374 120.400 0.049 0.000 2.117 332 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 332 D C 1.952 178.257 176.300 0.009 0.000 0.987 332 D CA 1.949 55.980 54.000 0.052 0.000 0.829 332 D CB -0.241 40.652 40.800 0.156 0.000 0.961 332 D HN 0.289 nan 8.370 nan 0.000 0.460 333 A N 0.855 123.692 122.820 0.028 0.000 1.898 333 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 333 A C 2.291 179.867 177.584 -0.014 0.000 1.181 333 A CA 2.121 54.160 52.037 0.003 0.000 0.620 333 A CB -0.638 18.376 19.000 0.023 0.000 0.819 333 A HN 0.234 nan 8.150 nan 0.000 0.442 334 A N -0.061 122.757 122.820 -0.002 0.000 1.873 334 A HA 0.193 4.512 4.320 -0.000 0.000 0.215 334 A C 2.520 180.101 177.584 -0.005 0.000 1.186 334 A CA 2.011 54.047 52.037 -0.002 0.000 0.616 334 A CB -1.099 17.902 19.000 0.003 0.000 0.823 334 A HN 1.076 nan 8.150 nan 0.000 0.442 335 A N -0.720 122.094 122.820 -0.009 0.000 1.940 335 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 335 A C 2.133 179.704 177.584 -0.021 0.000 1.176 335 A CA 1.799 53.831 52.037 -0.008 0.000 0.631 335 A CB -0.562 18.430 19.000 -0.014 0.000 0.814 335 A HN 0.578 nan 8.150 nan 0.000 0.446 336 L N -0.562 120.608 121.223 -0.088 0.000 2.109 336 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 336 L C 2.496 179.356 176.870 -0.017 0.000 1.086 336 L CA 1.633 56.369 54.840 -0.174 0.000 0.760 336 L CB -0.402 41.472 42.059 -0.308 0.000 0.910 336 L HN 0.316 nan 8.230 nan 0.000 0.437 337 R N -0.918 119.577 120.500 -0.008 0.000 2.081 337 R HA -0.101 4.238 4.340 -0.000 0.000 0.235 337 R C 2.234 178.551 176.300 0.029 0.000 1.131 337 R CA 1.210 57.320 56.100 0.017 0.000 0.960 337 R CB -0.551 29.751 30.300 0.003 0.000 0.856 337 R HN 0.483 nan 8.270 nan 0.000 0.436 338 A N 0.709 123.546 122.820 0.028 0.000 1.902 338 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 338 A C 1.953 179.554 177.584 0.027 0.000 1.181 338 A CA 1.100 53.148 52.037 0.019 0.000 0.623 338 A CB -0.654 18.360 19.000 0.023 0.000 0.818 338 A HN 0.413 nan 8.150 nan 0.000 0.443 339 F N 1.278 121.181 119.950 -0.078 0.000 2.126 339 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 339 F C 2.370 178.119 175.800 -0.085 0.000 1.096 339 F CA 2.252 60.200 58.000 -0.086 0.000 1.255 339 F CB -0.405 38.534 39.000 -0.102 0.000 0.997 339 F HN 0.199 nan 8.300 nan 0.000 0.479 340 T N -0.360 114.181 114.554 -0.022 0.000 2.777 340 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 340 T C 1.624 176.266 174.700 -0.097 0.000 1.040 340 T CA 1.535 63.638 62.100 0.005 0.000 1.141 340 T CB -0.260 68.725 68.868 0.196 0.000 0.868 340 T HN 0.174 nan 8.240 nan 0.000 0.444 341 E N 1.126 121.270 120.200 -0.093 0.000 2.110 341 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 341 E C 2.218 178.687 176.600 -0.218 0.000 0.988 341 E CA 1.042 57.374 56.400 -0.113 0.000 0.804 341 E CB -0.441 29.212 29.700 -0.077 0.000 0.745 341 E HN 0.464 nan 8.360 nan 0.000 0.458 342 A N 0.154 122.792 122.820 -0.303 0.000 1.873 342 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 342 A C 2.081 179.276 177.584 -0.649 0.000 1.186 342 A CA 1.550 53.286 52.037 -0.501 0.000 0.616 342 A CB -0.366 18.391 19.000 -0.405 0.000 0.823 342 A HN 0.182 nan 8.150 nan 0.000 0.442 343 M N -0.173 119.121 119.600 -0.510 0.000 2.117 343 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 343 M C 2.168 178.393 176.300 -0.126 0.000 1.065 343 M CA 1.992 57.108 55.300 -0.306 0.000 1.114 343 M CB -1.958 30.356 32.600 -0.477 0.000 1.361 343 M HN 0.445 nan 8.290 nan 0.000 0.408 344 T N 0.162 114.642 114.554 -0.123 0.000 2.746 344 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 344 T C 2.013 176.663 174.700 -0.083 0.000 1.039 344 T CA 1.194 63.263 62.100 -0.051 0.000 1.142 344 T CB -0.202 68.640 68.868 -0.043 0.000 0.866 344 T HN 0.382 nan 8.240 nan 0.000 0.444 345 R N -0.151 120.236 120.500 -0.187 0.000 2.115 345 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 345 R C 1.788 178.024 176.300 -0.107 0.000 1.111 345 R CA 0.990 56.978 56.100 -0.186 0.000 0.976 345 R CB -0.243 29.887 30.300 -0.285 0.000 0.870 345 R HN 0.423 nan 8.270 nan 0.000 0.445 346 Y N 0.191 120.449 120.300 -0.070 0.000 2.578 346 Y HA 0.047 4.597 4.550 -0.000 0.000 0.297 346 Y C 0.922 176.788 175.900 -0.057 0.000 1.176 346 Y CA -0.086 57.967 58.100 -0.078 0.000 1.315 346 Y CB -0.215 38.234 38.460 -0.018 0.000 1.031 346 Y HN -0.039 nan 8.280 nan 0.000 0.524 347 S N -0.396 115.354 115.700 0.083 0.000 3.968 347 S HA -0.101 4.369 4.470 -0.000 0.000 0.373 347 S C -0.041 174.594 174.600 0.059 0.000 0.974 347 S CA 0.424 58.657 58.200 0.056 0.000 1.124 347 S CB -1.442 61.776 63.200 0.030 0.000 0.862 347 S HN 0.690 nan 8.310 nan 0.000 0.492 348 A N 1.781 124.660 122.820 0.098 0.000 3.410 348 A HA 0.585 4.905 4.320 -0.000 0.000 0.276 348 A C -2.333 175.397 177.584 0.242 0.000 0.995 348 A CA -0.811 51.326 52.037 0.166 0.000 0.934 348 A CB 0.834 19.972 19.000 0.230 0.000 1.191 348 A HN 0.435 nan 8.150 nan 0.000 0.511 349 P HA 0.296 nan 4.420 nan 0.000 0.272 349 P C -2.876 174.488 177.300 0.107 0.000 1.223 349 P CA -1.011 62.161 63.100 0.120 0.000 0.784 349 P CB 0.574 32.282 31.700 0.014 0.000 0.923 350 P HA 0.112 nan 4.420 nan 0.000 0.279 350 P C 0.776 177.990 177.300 -0.143 0.000 1.252 350 P CA -0.055 62.900 63.100 -0.243 0.000 0.811 350 P CB 0.828 32.341 31.700 -0.311 0.000 1.035 351 G N 1.231 109.939 108.800 -0.154 0.000 2.456 351 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.213 351 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.213 351 G C -0.070 174.779 174.900 -0.084 0.000 1.215 351 G CA 0.292 45.341 45.100 -0.085 0.000 0.805 351 G HN 0.552 nan 8.290 nan 0.000 0.537 352 D N 0.993 121.337 120.400 -0.094 0.000 2.350 352 D HA 0.407 5.047 4.640 -0.000 0.000 0.245 352 D C -2.778 173.471 176.300 -0.086 0.000 1.036 352 D CA -1.393 52.566 54.000 -0.069 0.000 0.848 352 D CB 1.842 42.615 40.800 -0.045 0.000 1.307 352 D HN -0.019 nan 8.370 nan 0.000 0.469 353 P HA 0.141 nan 4.420 nan 0.000 0.268 353 P C -2.282 175.004 177.300 -0.024 0.000 1.205 353 P CA -0.787 62.290 63.100 -0.038 0.000 0.771 353 P CB -0.336 31.356 31.700 -0.014 0.000 0.858 354 P HA 0.152 nan 4.420 nan 0.000 0.274 354 P C -0.962 176.337 177.300 -0.002 0.000 1.231 354 P CA -0.152 62.975 63.100 0.046 0.000 0.790 354 P CB 0.594 32.378 31.700 0.140 0.000 0.951 355 Q N 2.700 122.518 119.800 0.031 0.000 2.327 355 Q HA 0.452 4.791 4.340 -0.000 0.000 0.270 355 Q C -2.657 173.352 176.000 0.015 0.000 1.022 355 Q CA -2.392 53.420 55.803 0.015 0.000 0.773 355 Q CB 1.197 29.953 28.738 0.030 0.000 1.251 355 Q HN 0.213 nan 8.270 nan 0.000 0.457 356 P HA 0.190 nan 4.420 nan 0.000 0.271 356 P C -1.016 176.182 177.300 -0.170 0.000 1.216 356 P CA -0.120 62.917 63.100 -0.106 0.000 0.771 356 P CB 0.897 32.535 31.700 -0.104 0.000 0.864 357 E N 1.351 121.378 120.200 -0.288 0.000 2.256 357 E HA 0.353 4.702 4.350 -0.000 0.000 0.268 357 E C -1.022 175.393 176.600 -0.309 0.000 0.877 357 E CA -0.448 55.841 56.400 -0.184 0.000 0.757 357 E CB 0.914 30.603 29.700 -0.018 0.000 1.183 357 E HN 0.343 nan 8.360 nan 0.000 0.418 358 Y N 0.839 121.276 120.300 0.229 0.000 2.531 358 Y HA 0.306 4.856 4.550 -0.000 0.000 0.249 358 Y C -0.032 176.109 175.900 0.400 0.000 1.168 358 Y CA -0.466 57.823 58.100 0.316 0.000 1.226 358 Y CB 1.115 39.675 38.460 0.167 0.000 1.177 358 Y HN 0.296 nan 8.280 nan 0.000 0.527 359 D N 0.123 120.677 120.400 0.256 0.000 2.788 359 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 359 D C 0.432 176.447 176.300 -0.476 0.000 1.236 359 D CA -0.442 53.550 54.000 -0.013 0.000 0.898 359 D CB 1.864 42.674 40.800 0.017 0.000 1.401 359 D HN 0.083 nan 8.370 nan 0.000 0.549 360 L N 4.166 124.724 121.223 -1.109 0.000 2.079 360 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 360 L C 1.524 178.049 176.870 -0.574 0.000 1.081 360 L CA 1.984 56.052 54.840 -1.287 0.000 0.752 360 L CB -0.395 40.724 42.059 -1.566 0.000 0.896 360 L HN 0.550 nan 8.230 nan 0.000 0.433 361 E N -0.925 119.047 120.200 -0.381 0.000 2.409 361 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 361 E C 1.416 177.921 176.600 -0.157 0.000 1.024 361 E CA 0.433 56.702 56.400 -0.218 0.000 0.861 361 E CB -0.078 29.538 29.700 -0.141 0.000 0.788 361 E HN 0.347 nan 8.360 nan 0.000 0.521 362 L N 0.592 121.721 121.223 -0.157 0.000 2.629 362 L HA 0.182 4.522 4.340 -0.000 0.000 0.230 362 L C 0.211 177.034 176.870 -0.079 0.000 1.151 362 L CA 0.430 55.218 54.840 -0.087 0.000 0.924 362 L CB 0.177 42.211 42.059 -0.043 0.000 1.137 362 L HN 0.011 nan 8.230 nan 0.000 0.457 363 I N -0.873 119.625 120.570 -0.120 0.000 2.377 363 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 363 I C -0.112 175.965 176.117 -0.066 0.000 0.987 363 I CA -0.195 61.053 61.300 -0.085 0.000 1.185 363 I CB 1.606 39.535 38.000 -0.118 0.000 1.341 363 I HN -0.093 nan 8.210 nan 0.000 0.455 364 T N 4.018 118.555 114.554 -0.028 0.000 2.770 364 T HA 0.391 4.740 4.350 -0.000 0.000 0.283 364 T C -0.404 174.297 174.700 0.001 0.000 0.988 364 T CA -0.538 61.557 62.100 -0.009 0.000 0.957 364 T CB 1.299 70.169 68.868 0.003 0.000 0.930 364 T HN 0.493 nan 8.240 nan 0.000 0.443 365 S N 1.170 116.873 115.700 0.005 0.000 2.614 365 S HA 0.401 4.870 4.470 -0.000 0.000 0.288 365 S C 0.008 174.624 174.600 0.027 0.000 1.137 365 S CA -0.588 57.615 58.200 0.005 0.000 0.992 365 S CB 0.345 63.531 63.200 -0.023 0.000 1.026 365 S HN 0.996 nan 8.310 nan 0.000 0.486 366 C N 3.502 122.821 119.300 0.032 0.000 3.896 366 C HA -0.162 4.298 4.460 -0.000 0.000 0.300 366 C C 1.254 176.315 174.990 0.118 0.000 1.322 366 C CA 0.581 59.639 59.018 0.066 0.000 2.130 366 C CB -3.348 24.422 27.740 0.050 0.000 1.363 366 C HN 1.339 nan 8.230 nan 0.000 0.642 367 S N -2.890 112.864 115.700 0.091 0.000 2.981 367 S HA -0.223 4.247 4.470 -0.000 0.000 0.274 367 S C 0.320 174.974 174.600 0.090 0.000 1.297 367 S CA 1.523 59.773 58.200 0.084 0.000 1.266 367 S CB -1.089 62.170 63.200 0.098 0.000 1.542 367 S HN 1.157 nan 8.310 nan 0.000 0.674 368 S N 2.749 118.518 115.700 0.115 0.000 2.537 368 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 368 S C -0.154 174.478 174.600 0.054 0.000 1.092 368 S CA -0.876 57.410 58.200 0.144 0.000 1.048 368 S CB 1.417 64.751 63.200 0.223 0.000 1.053 368 S HN 0.592 nan 8.310 nan 0.000 0.501 369 N N -0.117 118.603 118.700 0.032 0.000 2.229 369 N HA 0.384 5.124 4.740 -0.000 0.000 0.298 369 N C -1.103 174.353 175.510 -0.089 0.000 1.114 369 N CA -0.650 52.373 53.050 -0.044 0.000 0.776 369 N CB 1.069 39.519 38.487 -0.062 0.000 1.501 369 N HN 0.288 nan 8.380 nan 0.000 0.474 370 V N 0.711 120.540 119.914 -0.142 0.000 2.655 370 V HA 0.214 4.334 4.120 -0.000 0.000 0.300 370 V C 0.753 176.709 176.094 -0.230 0.000 1.044 370 V CA 0.200 62.388 62.300 -0.186 0.000 1.095 370 V CB 0.631 32.342 31.823 -0.187 0.000 0.952 370 V HN 0.855 nan 8.190 nan 0.000 0.485 371 S N 3.191 118.643 115.700 -0.413 0.000 2.697 371 S HA 0.830 5.300 4.470 -0.000 0.000 0.289 371 S C -1.116 173.294 174.600 -0.316 0.000 1.149 371 S CA -0.557 57.413 58.200 -0.383 0.000 0.850 371 S CB 2.110 65.045 63.200 -0.442 0.000 1.151 371 S HN 0.443 nan 8.310 nan 0.000 0.491 372 V N 1.554 121.405 119.914 -0.105 0.000 2.588 372 V HA 0.909 5.029 4.120 -0.000 0.000 0.304 372 V C 0.264 176.317 176.094 -0.068 0.000 1.042 372 V CA -0.244 61.960 62.300 -0.160 0.000 0.877 372 V CB 0.922 32.543 31.823 -0.336 0.000 0.996 372 V HN 1.090 nan 8.190 nan 0.000 0.425 373 A N 3.356 126.031 122.820 -0.242 0.000 2.539 373 A HA 0.971 5.291 4.320 -0.000 0.000 0.272 373 A C -1.247 175.843 177.584 -0.823 0.000 1.286 373 A CA -0.549 51.177 52.037 -0.518 0.000 0.792 373 A CB 1.513 20.082 19.000 -0.719 0.000 1.355 373 A HN 0.922 nan 8.150 nan 0.000 0.472 374 H N -0.426 118.327 119.070 -0.528 0.000 2.747 374 H HA 0.495 5.051 4.556 -0.000 0.000 0.371 374 H C -0.881 174.133 175.328 -0.524 0.000 1.161 374 H CA -0.307 55.446 56.048 -0.491 0.000 1.167 374 H CB 1.329 30.787 29.762 -0.506 0.000 1.732 374 H HN 0.822 nan 8.280 nan 0.000 0.544 375 D N 0.467 120.788 120.400 -0.131 0.000 2.447 375 D HA 0.300 4.940 4.640 -0.000 0.000 0.265 375 D C 1.358 177.769 176.300 0.185 0.000 1.250 375 D CA -0.236 53.755 54.000 -0.014 0.000 1.046 375 D CB 0.388 41.185 40.800 -0.004 0.000 1.095 375 D HN 0.522 nan 8.370 nan 0.000 0.555 376 A N 0.001 122.926 122.820 0.175 0.000 1.892 376 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 376 A C 2.134 179.795 177.584 0.127 0.000 1.188 376 A CA 3.022 55.151 52.037 0.152 0.000 0.631 376 A CB -1.553 17.486 19.000 0.065 0.000 0.822 376 A HN 0.698 nan 8.150 nan 0.000 0.447 377 S N -1.837 113.913 115.700 0.084 0.000 2.515 377 S HA 0.306 4.776 4.470 -0.000 0.000 0.231 377 S C 1.479 176.115 174.600 0.060 0.000 0.987 377 S CA 1.310 59.543 58.200 0.055 0.000 0.936 377 S CB -0.359 62.863 63.200 0.036 0.000 0.766 377 S HN 2.096 nan 8.310 nan 0.000 0.528 378 G N 0.710 109.565 108.800 0.092 0.000 2.176 378 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 378 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 378 G C -0.043 174.896 174.900 0.065 0.000 0.986 378 G CA 0.119 45.250 45.100 0.052 0.000 0.643 378 G HN 0.726 nan 8.290 nan 0.000 0.522 379 K N 0.989 121.430 120.400 0.067 0.000 2.382 379 K HA 0.385 4.705 4.320 -0.000 0.000 0.275 379 K C 0.889 177.517 176.600 0.047 0.000 1.009 379 K CA -0.621 55.705 56.287 0.065 0.000 0.970 379 K CB 0.279 32.792 32.500 0.021 0.000 0.934 379 K HN 0.315 nan 8.250 nan 0.000 0.479 380 R N 1.549 122.047 120.500 -0.004 0.000 2.585 380 R HA 0.082 4.422 4.340 -0.000 0.000 0.275 380 R C -0.741 175.372 176.300 -0.311 0.000 1.018 380 R CA -0.082 55.837 56.100 -0.301 0.000 1.072 380 R CB 0.557 30.674 30.300 -0.306 0.000 0.953 380 R HN 0.237 nan 8.270 nan 0.000 0.419 381 V N 4.779 124.439 119.914 -0.423 0.000 2.567 381 V HA 0.205 4.325 4.120 -0.000 0.000 0.298 381 V C -1.036 174.913 176.094 -0.242 0.000 1.047 381 V CA -0.884 61.265 62.300 -0.251 0.000 0.880 381 V CB 1.241 32.969 31.823 -0.158 0.000 1.009 381 V HN 0.587 nan 8.190 nan 0.000 0.429 382 Y N 5.144 125.444 120.300 -0.000 0.000 2.301 382 Y HA 0.656 5.206 4.550 -0.000 0.000 0.328 382 Y C 0.064 176.037 175.900 0.122 0.000 1.242 382 Y CA -0.061 58.045 58.100 0.010 0.000 1.323 382 Y CB 1.045 39.466 38.460 -0.065 0.000 1.266 382 Y HN 0.733 nan 8.280 nan 0.000 0.527 383 Y N -1.180 119.188 120.300 0.113 0.000 2.641 383 Y HA 0.623 5.173 4.550 -0.000 0.000 0.333 383 Y C -2.272 173.687 175.900 0.098 0.000 1.174 383 Y CA -1.938 56.207 58.100 0.076 0.000 1.057 383 Y CB 0.523 39.002 38.460 0.032 0.000 1.322 383 Y HN 0.430 nan 8.280 nan 0.000 0.457 384 L N 2.938 124.232 121.223 0.119 0.000 2.312 384 L HA 0.743 5.083 4.340 -0.000 0.000 0.281 384 L C 0.250 177.308 176.870 0.313 0.000 1.070 384 L CA -0.387 54.507 54.840 0.090 0.000 0.805 384 L CB 1.748 43.872 42.059 0.108 0.000 1.174 384 L HN 0.966 nan 8.230 nan 0.000 0.434 385 T N 2.622 117.334 114.554 0.263 0.000 2.812 385 T HA 0.774 5.123 4.350 -0.000 0.000 0.294 385 T C -1.166 173.693 174.700 0.264 0.000 1.159 385 T CA -0.702 61.649 62.100 0.419 0.000 1.008 385 T CB 1.760 70.838 68.868 0.350 0.000 1.289 385 T HN 0.794 nan 8.240 nan 0.000 0.514 386 R N 0.738 121.314 120.500 0.126 0.000 2.781 386 R HA 0.537 4.877 4.340 -0.000 0.000 0.269 386 R C -1.300 174.841 176.300 -0.264 0.000 1.025 386 R CA -1.021 55.024 56.100 -0.093 0.000 0.914 386 R CB 0.581 30.741 30.300 -0.233 0.000 1.236 386 R HN 0.514 nan 8.270 nan 0.000 0.465 387 D N 1.833 122.078 120.400 -0.258 0.000 2.434 387 D HA 0.043 4.683 4.640 -0.000 0.000 0.252 387 D C -1.391 174.563 176.300 -0.576 0.000 1.185 387 D CA -1.305 52.497 54.000 -0.329 0.000 0.886 387 D CB 1.283 41.967 40.800 -0.194 0.000 1.148 387 D HN 0.346 nan 8.370 nan 0.000 0.483 388 P HA 0.011 nan 4.420 nan 0.000 0.249 388 P C 1.130 178.100 177.300 -0.550 0.000 1.229 388 P CA 0.119 62.554 63.100 -1.109 0.000 0.788 388 P CB 0.312 31.203 31.700 -1.347 0.000 1.072 389 T N -0.193 114.157 114.554 -0.340 0.000 2.652 389 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 389 T C 1.756 176.376 174.700 -0.133 0.000 1.039 389 T CA 2.364 64.358 62.100 -0.177 0.000 1.153 389 T CB -1.060 67.748 68.868 -0.101 0.000 0.863 389 T HN 0.202 nan 8.240 nan 0.000 0.428 390 T N 2.181 116.654 114.554 -0.135 0.000 2.701 390 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 390 T C -0.554 174.086 174.700 -0.101 0.000 1.040 390 T CA 1.142 63.186 62.100 -0.094 0.000 1.147 390 T CB -1.242 67.595 68.868 -0.052 0.000 0.865 390 T HN 0.325 nan 8.240 nan 0.000 0.426 391 P HA -0.047 nan 4.420 nan 0.000 0.215 391 P C 1.525 178.852 177.300 0.046 0.000 1.157 391 P CA 1.029 64.117 63.100 -0.020 0.000 0.874 391 P CB -0.233 31.418 31.700 -0.081 0.000 0.790 392 L N -1.317 119.883 121.223 -0.037 0.000 2.056 392 L HA -0.159 4.180 4.340 -0.000 0.000 0.207 392 L C 2.542 179.446 176.870 0.057 0.000 1.078 392 L CA 1.591 56.439 54.840 0.015 0.000 0.749 392 L CB -1.232 40.792 42.059 -0.059 0.000 0.901 392 L HN -0.059 nan 8.230 nan 0.000 0.433 393 A N 0.148 122.985 122.820 0.029 0.000 1.877 393 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 393 A C 2.399 180.052 177.584 0.115 0.000 1.186 393 A CA 1.677 53.751 52.037 0.062 0.000 0.620 393 A CB -0.507 18.497 19.000 0.005 0.000 0.822 393 A HN 0.295 nan 8.150 nan 0.000 0.443 394 R N -0.680 119.858 120.500 0.064 0.000 2.081 394 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 394 R C 2.485 178.958 176.300 0.288 0.000 1.131 394 R CA 1.190 57.355 56.100 0.109 0.000 0.960 394 R CB -0.440 29.868 30.300 0.013 0.000 0.856 394 R HN 0.530 nan 8.270 nan 0.000 0.436 395 A N 1.059 124.068 122.820 0.315 0.000 1.877 395 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 395 A C 2.354 180.180 177.584 0.404 0.000 1.186 395 A CA 1.767 54.094 52.037 0.483 0.000 0.620 395 A CB -0.761 18.554 19.000 0.526 0.000 0.822 395 A HN 0.416 nan 8.150 nan 0.000 0.443 396 A N -1.294 121.676 122.820 0.250 0.000 1.883 396 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 396 A C 2.132 179.860 177.584 0.239 0.000 1.186 396 A CA 1.494 53.641 52.037 0.183 0.000 0.624 396 A CB -0.950 18.136 19.000 0.144 0.000 0.822 396 A HN 0.850 nan 8.150 nan 0.000 0.444 397 W N 0.882 122.248 121.300 0.110 0.000 2.355 397 W HA -0.169 4.491 4.660 -0.000 0.000 0.309 397 W C 1.812 178.410 176.519 0.130 0.000 1.206 397 W CA 2.037 59.440 57.345 0.097 0.000 1.284 397 W CB -0.310 29.184 29.460 0.056 0.000 1.145 397 W HN 0.562 nan 8.180 nan 0.000 0.502 398 E N -0.669 119.795 120.200 0.440 0.000 2.150 398 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 398 E C 2.024 178.794 176.600 0.283 0.000 0.985 398 E CA 1.963 58.590 56.400 0.378 0.000 0.814 398 E CB -0.365 29.633 29.700 0.497 0.000 0.752 398 E HN 0.083 nan 8.360 nan 0.000 0.466 399 T N 0.519 115.246 114.554 0.288 0.000 2.833 399 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 399 T C 1.876 176.616 174.700 0.067 0.000 1.054 399 T CA 1.193 63.401 62.100 0.181 0.000 1.135 399 T CB -0.065 68.905 68.868 0.170 0.000 0.869 399 T HN 0.236 nan 8.240 nan 0.000 0.466 400 A N 1.019 123.838 122.820 -0.002 0.000 1.984 400 A HA 0.212 4.532 4.320 -0.000 0.000 0.214 400 A C 1.203 178.707 177.584 -0.134 0.000 1.173 400 A CA 0.350 52.324 52.037 -0.105 0.000 0.673 400 A CB 0.189 19.061 19.000 -0.213 0.000 0.830 400 A HN 0.336 nan 8.150 nan 0.000 0.453 401 R N -0.176 120.238 120.500 -0.144 0.000 2.621 401 R HA 0.284 4.624 4.340 -0.000 0.000 0.292 401 R C -0.996 175.352 176.300 0.079 0.000 0.969 401 R CA -0.747 55.301 56.100 -0.085 0.000 0.887 401 R CB 1.191 31.346 30.300 -0.242 0.000 1.180 401 R HN 0.466 nan 8.270 nan 0.000 0.450 402 H N 2.751 121.840 119.070 0.031 0.000 3.004 402 H HA 0.037 4.593 4.556 -0.000 0.000 0.316 402 H C -0.713 174.670 175.328 0.091 0.000 1.014 402 H CA 0.909 56.998 56.048 0.068 0.000 1.454 402 H CB 0.626 30.410 29.762 0.038 0.000 1.472 402 H HN 0.714 nan 8.280 nan 0.000 0.571 403 T N 2.920 117.439 114.554 -0.059 0.000 2.906 403 T HA 0.281 4.631 4.350 -0.000 0.000 0.295 403 T C -1.831 172.840 174.700 -0.048 0.000 1.061 403 T CA -1.560 60.576 62.100 0.060 0.000 1.000 403 T CB 2.203 71.162 68.868 0.152 0.000 1.103 403 T HN 0.340 nan 8.240 nan 0.000 0.486 404 P HA 0.118 nan 4.420 nan 0.000 0.215 404 P C 0.233 177.528 177.300 -0.009 0.000 1.157 404 P CA 0.671 63.781 63.100 0.017 0.000 0.863 404 P CB 0.098 31.816 31.700 0.030 0.000 0.787 405 I N 1.327 121.887 120.570 -0.016 0.000 2.354 405 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 405 I C 0.178 176.248 176.117 -0.079 0.000 0.989 405 I CA -0.979 60.291 61.300 -0.050 0.000 1.188 405 I CB 0.763 38.740 38.000 -0.038 0.000 1.342 405 I HN -0.090 nan 8.210 nan 0.000 0.457 406 N N 5.044 123.629 118.700 -0.192 0.000 2.602 406 N HA 0.037 4.777 4.740 -0.000 0.000 0.238 406 N C 1.261 176.529 175.510 -0.404 0.000 1.084 406 N CA -0.022 52.811 53.050 -0.361 0.000 0.952 406 N CB 1.077 39.100 38.487 -0.773 0.000 1.244 406 N HN 0.583 nan 8.380 nan 0.000 0.512 407 S N 1.512 117.125 115.700 -0.145 0.000 2.442 407 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 407 S C 1.816 176.398 174.600 -0.030 0.000 1.007 407 S CA 0.203 58.365 58.200 -0.064 0.000 0.965 407 S CB -0.398 62.814 63.200 0.020 0.000 0.773 407 S HN 0.787 nan 8.310 nan 0.000 0.504 408 W N 1.231 122.484 121.300 -0.079 0.000 2.358 408 W HA -0.019 4.640 4.660 -0.000 0.000 0.303 408 W C 1.670 178.111 176.519 -0.130 0.000 1.208 408 W CA 0.391 57.658 57.345 -0.130 0.000 1.274 408 W CB -1.086 28.077 29.460 -0.495 0.000 1.138 408 W HN 0.339 nan 8.180 nan 0.000 0.515 409 L N 2.853 123.512 121.223 -0.941 0.000 2.027 409 L HA 0.114 4.454 4.340 -0.000 0.000 0.206 409 L C 2.744 179.449 176.870 -0.276 0.000 1.074 409 L CA 2.821 57.190 54.840 -0.786 0.000 0.745 409 L CB -1.417 39.944 42.059 -1.163 0.000 0.898 409 L HN 0.069 nan 8.230 nan 0.000 0.433 410 G N -0.676 107.984 108.800 -0.234 0.000 2.442 410 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 410 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 410 G C 1.496 176.434 174.900 0.063 0.000 1.141 410 G CA 0.889 45.942 45.100 -0.078 0.000 0.763 410 G HN 0.447 nan 8.290 nan 0.000 0.554 411 N N 0.409 119.196 118.700 0.145 0.000 2.216 411 N HA 0.027 4.767 4.740 -0.000 0.000 0.183 411 N C 2.289 177.942 175.510 0.239 0.000 1.017 411 N CA 0.499 53.752 53.050 0.338 0.000 0.861 411 N CB -0.111 38.635 38.487 0.432 0.000 0.986 411 N HN 0.323 nan 8.380 nan 0.000 0.428 412 I N 0.985 121.654 120.570 0.165 0.000 2.208 412 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 412 I C 2.030 178.199 176.117 0.086 0.000 1.097 412 I CA 0.986 62.359 61.300 0.121 0.000 1.363 412 I CB -0.144 37.984 38.000 0.215 0.000 1.051 412 I HN 0.044 nan 8.210 nan 0.000 0.413 413 I N -0.134 120.497 120.570 0.102 0.000 2.163 413 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 413 I C 2.484 178.718 176.117 0.196 0.000 1.081 413 I CA 1.264 62.649 61.300 0.142 0.000 1.353 413 I CB -0.173 37.904 38.000 0.129 0.000 1.054 413 I HN 0.190 nan 8.210 nan 0.000 0.407 414 M N -0.936 118.727 119.600 0.105 0.000 2.288 414 M HA -0.090 4.390 4.480 -0.000 0.000 0.266 414 M C 0.922 177.132 176.300 -0.150 0.000 1.072 414 M CA 1.627 56.912 55.300 -0.026 0.000 1.132 414 M CB -0.584 31.912 32.600 -0.173 0.000 1.386 414 M HN 0.198 nan 8.290 nan 0.000 0.432 415 Y N -0.572 119.751 120.300 0.038 0.000 2.734 415 Y HA 0.463 5.013 4.550 -0.000 0.000 0.278 415 Y C 1.769 177.430 175.900 -0.398 0.000 1.108 415 Y CA -0.332 57.687 58.100 -0.136 0.000 1.211 415 Y CB -0.706 37.647 38.460 -0.178 0.000 1.182 415 Y HN 0.147 nan 8.280 nan 0.000 0.547 416 A N 1.028 123.652 122.820 -0.327 0.000 1.948 416 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 416 A C -0.476 176.809 177.584 -0.498 0.000 1.177 416 A CA 1.694 53.477 52.037 -0.423 0.000 0.636 416 A CB -1.304 17.417 19.000 -0.465 0.000 0.815 416 A HN 0.278 nan 8.150 nan 0.000 0.449 417 P HA 0.047 nan 4.420 nan 0.000 0.236 417 P C 0.561 177.595 177.300 -0.444 0.000 1.177 417 P CA 1.044 63.855 63.100 -0.482 0.000 0.773 417 P CB -0.514 30.910 31.700 -0.461 0.000 0.878 418 T N -2.145 112.146 114.554 -0.438 0.000 2.919 418 T HA 0.091 4.441 4.350 -0.000 0.000 0.302 418 T C 1.210 175.488 174.700 -0.703 0.000 1.031 418 T CA -0.623 61.172 62.100 -0.509 0.000 1.127 418 T CB 0.525 68.900 68.868 -0.822 0.000 0.952 418 T HN -0.200 nan 8.240 nan 0.000 0.540 419 L N 2.756 123.467 121.223 -0.853 0.000 2.010 419 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 419 L C 2.386 178.935 176.870 -0.535 0.000 1.077 419 L CA 2.174 56.490 54.840 -0.872 0.000 0.773 419 L CB -1.060 40.459 42.059 -0.900 0.000 0.892 419 L HN 0.960 nan 8.230 nan 0.000 0.436 420 W N -1.145 119.935 121.300 -0.368 0.000 2.418 420 W HA 0.086 4.746 4.660 -0.000 0.000 0.292 420 W C 2.039 178.410 176.519 -0.248 0.000 1.213 420 W CA 0.808 57.973 57.345 -0.300 0.000 1.283 420 W CB -1.428 27.892 29.460 -0.234 0.000 1.119 420 W HN 0.334 nan 8.180 nan 0.000 0.542 421 A N 1.820 124.139 122.820 -0.835 0.000 1.930 421 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 421 A C 2.250 179.663 177.584 -0.285 0.000 1.175 421 A CA 1.637 53.341 52.037 -0.555 0.000 0.627 421 A CB -0.663 17.871 19.000 -0.777 0.000 0.815 421 A HN 0.324 nan 8.150 nan 0.000 0.443 422 R N -1.141 119.116 120.500 -0.404 0.000 2.066 422 R HA 0.144 4.484 4.340 -0.000 0.000 0.224 422 R C 2.213 178.341 176.300 -0.287 0.000 1.122 422 R CA 1.451 57.340 56.100 -0.352 0.000 0.974 422 R CB -0.304 29.637 30.300 -0.598 0.000 0.871 422 R HN 0.475 nan 8.270 nan 0.000 0.435 423 M N -0.162 119.138 119.600 -0.501 0.000 2.288 423 M HA -0.005 4.475 4.480 -0.000 0.000 0.266 423 M C 1.816 178.032 176.300 -0.139 0.000 1.072 423 M CA 1.481 56.559 55.300 -0.369 0.000 1.132 423 M CB 0.134 32.457 32.600 -0.462 0.000 1.386 423 M HN 0.135 nan 8.290 nan 0.000 0.432 424 I N -1.210 119.125 120.570 -0.391 0.000 3.341 424 I HA -0.091 4.079 4.170 -0.000 0.000 0.243 424 I C 1.898 177.822 176.117 -0.323 0.000 1.094 424 I CA 0.050 60.825 61.300 -0.873 0.000 1.507 424 I CB -0.217 37.232 38.000 -0.919 0.000 1.441 424 I HN 0.061 nan 8.210 nan 0.000 0.465 425 L N 0.532 121.748 121.223 -0.012 0.000 2.042 425 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 425 L C 2.465 179.623 176.870 0.481 0.000 1.076 425 L CA 2.132 57.166 54.840 0.323 0.000 0.749 425 L CB -0.767 41.514 42.059 0.369 0.000 0.893 425 L HN 0.242 nan 8.230 nan 0.000 0.432 426 M N -1.963 117.885 119.600 0.413 0.000 2.098 426 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 426 M C 2.134 178.929 176.300 0.825 0.000 1.072 426 M CA 1.856 57.532 55.300 0.628 0.000 1.133 426 M CB -0.667 32.141 32.600 0.347 0.000 1.344 426 M HN 0.187 nan 8.290 nan 0.000 0.414 427 T N -0.858 114.159 114.554 0.771 0.000 2.597 427 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 427 T C 1.677 176.687 174.700 0.516 0.000 1.053 427 T CA 2.198 64.710 62.100 0.686 0.000 1.165 427 T CB -0.688 68.634 68.868 0.757 0.000 0.863 427 T HN 0.436 nan 8.240 nan 0.000 0.427 428 H N 0.503 119.767 119.070 0.324 0.000 2.267 428 H HA -0.041 4.515 4.556 -0.000 0.000 0.297 428 H C 1.863 177.098 175.328 -0.155 0.000 1.080 428 H CA 1.645 57.740 56.048 0.079 0.000 1.278 428 H CB -0.653 28.980 29.762 -0.215 0.000 1.365 428 H HN 0.373 nan 8.280 nan 0.000 0.489 429 F N -1.094 118.822 119.950 -0.056 0.000 2.259 429 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 429 F C 2.087 177.767 175.800 -0.201 0.000 1.088 429 F CA 0.631 58.391 58.000 -0.401 0.000 1.358 429 F CB -0.544 37.963 39.000 -0.822 0.000 1.040 429 F HN 0.137 nan 8.300 nan 0.000 0.505 430 F N -0.601 119.483 119.950 0.224 0.000 2.259 430 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 430 F C 2.722 178.569 175.800 0.078 0.000 1.088 430 F CA 1.347 59.474 58.000 0.213 0.000 1.358 430 F CB -0.845 38.374 39.000 0.366 0.000 1.040 430 F HN -0.067 nan 8.300 nan 0.000 0.505 431 S N 0.513 116.319 115.700 0.177 0.000 2.368 431 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 431 S C 2.137 176.720 174.600 -0.029 0.000 1.030 431 S CA 1.327 59.556 58.200 0.049 0.000 0.999 431 S CB -0.376 62.843 63.200 0.032 0.000 0.844 431 S HN 0.264 nan 8.310 nan 0.000 0.459 432 I N 0.830 121.318 120.570 -0.136 0.000 2.163 432 I HA -0.099 4.071 4.170 -0.000 0.000 0.240 432 I C 2.342 178.420 176.117 -0.064 0.000 1.081 432 I CA 0.984 62.188 61.300 -0.160 0.000 1.353 432 I CB -1.044 36.768 38.000 -0.313 0.000 1.054 432 I HN 0.330 nan 8.210 nan 0.000 0.407 433 L N 0.213 121.408 121.223 -0.046 0.000 2.079 433 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 433 L C 2.390 179.279 176.870 0.032 0.000 1.081 433 L CA 1.456 56.293 54.840 -0.005 0.000 0.752 433 L CB -1.025 41.007 42.059 -0.045 0.000 0.896 433 L HN 0.186 nan 8.230 nan 0.000 0.433 434 L N -0.542 120.716 121.223 0.059 0.000 2.027 434 L HA -0.113 4.226 4.340 -0.000 0.000 0.206 434 L C 2.558 179.451 176.870 0.038 0.000 1.074 434 L CA 2.028 56.913 54.840 0.075 0.000 0.745 434 L CB -1.107 41.012 42.059 0.100 0.000 0.898 434 L HN 0.213 nan 8.230 nan 0.000 0.433 435 A N -1.168 121.662 122.820 0.016 0.000 1.917 435 A HA -0.275 4.044 4.320 -0.000 0.000 0.219 435 A C 2.084 179.673 177.584 0.008 0.000 1.182 435 A CA 2.067 54.106 52.037 0.003 0.000 0.633 435 A CB -0.558 18.433 19.000 -0.015 0.000 0.819 435 A HN 0.695 nan 8.150 nan 0.000 0.448 436 Q N -1.151 118.656 119.800 0.010 0.000 2.360 436 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 436 Q C -0.711 175.306 176.000 0.029 0.000 0.915 436 Q CA 0.281 56.094 55.803 0.017 0.000 0.943 436 Q CB 0.221 28.970 28.738 0.018 0.000 1.064 436 Q HN 0.741 nan 8.270 nan 0.000 0.511 437 E N 0.290 120.511 120.200 0.034 0.000 2.476 437 E HA -0.235 4.115 4.350 -0.000 0.000 0.251 437 E C 0.031 176.659 176.600 0.048 0.000 1.130 437 E CA 0.095 56.520 56.400 0.042 0.000 0.736 437 E CB -0.841 28.880 29.700 0.035 0.000 1.298 437 E HN 0.347 nan 8.360 nan 0.000 0.400 438 Q N -0.445 119.385 119.800 0.050 0.000 2.247 438 Q HA 0.197 4.537 4.340 -0.000 0.000 0.204 438 Q C 1.933 177.969 176.000 0.060 0.000 0.872 438 Q CA -0.024 55.814 55.803 0.057 0.000 0.951 438 Q CB 0.325 29.101 28.738 0.063 0.000 1.099 438 Q HN 0.509 nan 8.270 nan 0.000 0.501 439 L N 0.284 121.545 121.223 0.064 0.000 2.089 439 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 439 L C 2.029 178.947 176.870 0.080 0.000 1.079 439 L CA 1.560 56.447 54.840 0.077 0.000 0.758 439 L CB -0.086 42.048 42.059 0.125 0.000 0.891 439 L HN 0.257 nan 8.230 nan 0.000 0.433 440 E N -0.415 119.830 120.200 0.074 0.000 2.299 440 E HA -0.082 4.267 4.350 -0.000 0.000 0.193 440 E C 0.790 177.428 176.600 0.064 0.000 0.998 440 E CA -0.025 56.416 56.400 0.069 0.000 0.851 440 E CB 0.350 30.086 29.700 0.060 0.000 0.795 440 E HN 0.145 nan 8.360 nan 0.000 0.492 441 K N 1.096 121.535 120.400 0.065 0.000 2.416 441 K HA 0.169 4.488 4.320 -0.000 0.000 0.283 441 K C -0.605 176.035 176.600 0.067 0.000 1.037 441 K CA -0.270 56.058 56.287 0.067 0.000 0.995 441 K CB 0.704 33.248 32.500 0.075 0.000 0.938 441 K HN -0.022 nan 8.250 nan 0.000 0.475 442 A N 4.802 127.660 122.820 0.064 0.000 2.386 442 A HA 0.424 4.744 4.320 -0.000 0.000 0.248 442 A C -0.587 177.027 177.584 0.050 0.000 1.082 442 A CA -0.273 51.798 52.037 0.057 0.000 0.789 442 A CB 0.268 19.305 19.000 0.063 0.000 1.025 442 A HN 0.754 nan 8.150 nan 0.000 0.490 443 L N 1.437 122.671 121.223 0.018 0.000 2.455 443 L HA 0.326 4.666 4.340 -0.000 0.000 0.264 443 L C -1.282 175.553 176.870 -0.058 0.000 0.968 443 L CA -0.920 53.904 54.840 -0.027 0.000 0.827 443 L CB 2.328 44.334 42.059 -0.090 0.000 1.317 443 L HN 0.620 nan 8.230 nan 0.000 0.407 444 D N 2.025 122.396 120.400 -0.047 0.000 2.264 444 D HA 0.482 5.122 4.640 -0.000 0.000 0.250 444 D C -0.359 175.870 176.300 -0.118 0.000 1.113 444 D CA 0.036 54.017 54.000 -0.031 0.000 0.871 444 D CB 1.690 42.510 40.800 0.032 0.000 1.167 444 D HN 0.593 nan 8.370 nan 0.000 0.447 445 C N 0.620 119.858 119.300 -0.104 0.000 3.285 445 C HA 0.676 5.136 4.460 -0.000 0.000 0.320 445 C C -1.033 173.924 174.990 -0.055 0.000 1.411 445 C CA -0.848 58.089 59.018 -0.135 0.000 1.429 445 C CB 1.335 28.937 27.740 -0.229 0.000 1.812 445 C HN 0.515 nan 8.230 nan 0.000 0.454 446 Q N 0.957 120.727 119.800 -0.050 0.000 2.333 446 Q HA 0.712 5.052 4.340 -0.000 0.000 0.267 446 Q C -1.016 174.973 176.000 -0.019 0.000 1.012 446 Q CA -0.510 55.296 55.803 0.005 0.000 0.824 446 Q CB 2.018 30.764 28.738 0.012 0.000 1.290 446 Q HN 0.612 nan 8.270 nan 0.000 0.449 447 I N 2.289 122.851 120.570 -0.014 0.000 2.474 447 I HA 0.182 4.352 4.170 -0.000 0.000 0.294 447 I C -0.323 175.843 176.117 0.083 0.000 1.005 447 I CA -0.925 60.288 61.300 -0.144 0.000 1.113 447 I CB 0.815 38.430 38.000 -0.641 0.000 1.289 447 I HN 0.676 nan 8.210 nan 0.000 0.436 448 Y N 5.304 125.673 120.300 0.115 0.000 2.968 448 Y HA -0.205 4.345 4.550 -0.000 0.000 0.215 448 Y C 1.605 177.534 175.900 0.048 0.000 1.150 448 Y CA 1.092 59.287 58.100 0.158 0.000 1.044 448 Y CB -1.968 36.631 38.460 0.232 0.000 1.216 448 Y HN 0.970 nan 8.280 nan 0.000 0.537 449 G N -2.120 106.803 108.800 0.204 0.000 2.417 449 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.233 449 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.233 449 G C 0.642 175.590 174.900 0.080 0.000 1.103 449 G CA 0.164 45.333 45.100 0.115 0.000 0.647 449 G HN 1.482 nan 8.290 nan 0.000 0.512 450 A N -0.322 122.558 122.820 0.100 0.000 2.332 450 A HA 0.589 4.909 4.320 -0.000 0.000 0.258 450 A C 0.715 178.174 177.584 -0.209 0.000 1.087 450 A CA 0.701 52.658 52.037 -0.134 0.000 0.802 450 A CB 0.746 19.591 19.000 -0.258 0.000 1.042 450 A HN 1.672 nan 8.150 nan 0.000 0.489 451 C N 1.527 120.584 119.300 -0.405 0.000 2.295 451 C HA 0.778 5.238 4.460 -0.000 0.000 0.331 451 C C -1.090 173.550 174.990 -0.583 0.000 1.280 451 C CA -0.596 58.263 59.018 -0.266 0.000 1.746 451 C CB -1.281 26.426 27.740 -0.055 0.000 2.328 451 C HN 0.633 nan 8.230 nan 0.000 0.521 452 Y N 2.577 122.702 120.300 -0.292 0.000 2.524 452 Y HA 0.528 5.078 4.550 -0.000 0.000 0.344 452 Y C 0.475 176.257 175.900 -0.195 0.000 1.012 452 Y CA -0.465 57.423 58.100 -0.352 0.000 1.068 452 Y CB 1.848 40.013 38.460 -0.492 0.000 1.249 452 Y HN 0.560 nan 8.280 nan 0.000 0.468 453 S N 2.718 118.414 115.700 -0.006 0.000 2.474 453 S HA 0.705 5.174 4.470 -0.000 0.000 0.321 453 S C -1.033 173.608 174.600 0.069 0.000 1.080 453 S CA -0.364 57.866 58.200 0.050 0.000 1.106 453 S CB -0.239 63.016 63.200 0.092 0.000 0.984 453 S HN 0.503 nan 8.310 nan 0.000 0.464 454 I N 3.772 124.370 120.570 0.048 0.000 2.545 454 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 454 I C -0.239 175.906 176.117 0.047 0.000 1.040 454 I CA -0.550 60.791 61.300 0.068 0.000 1.068 454 I CB 2.065 40.102 38.000 0.061 0.000 1.251 454 I HN 0.513 nan 8.210 nan 0.000 0.424 455 E N 6.997 127.238 120.200 0.068 0.000 2.229 455 E HA 0.175 4.525 4.350 -0.000 0.000 0.283 455 E C -1.857 174.792 176.600 0.082 0.000 1.030 455 E CA -1.567 54.873 56.400 0.068 0.000 0.836 455 E CB 1.008 30.750 29.700 0.071 0.000 1.068 455 E HN 0.307 nan 8.360 nan 0.000 0.401 456 P HA -0.190 nan 4.420 nan 0.000 0.217 456 P C 1.138 178.576 177.300 0.229 0.000 1.151 456 P CA 1.172 64.329 63.100 0.095 0.000 0.849 456 P CB 0.175 31.852 31.700 -0.039 0.000 0.787 457 L N -1.026 120.315 121.223 0.196 0.000 2.353 457 L HA -0.126 4.214 4.340 -0.000 0.000 0.220 457 L C 1.223 178.183 176.870 0.150 0.000 1.133 457 L CA 1.150 56.119 54.840 0.216 0.000 0.798 457 L CB -0.754 41.396 42.059 0.152 0.000 0.922 457 L HN -0.072 nan 8.230 nan 0.000 0.445 458 D N -0.504 119.969 120.400 0.122 0.000 2.328 458 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 458 D C 2.133 178.487 176.300 0.090 0.000 1.066 458 D CA 0.335 54.380 54.000 0.076 0.000 0.861 458 D CB 0.247 41.081 40.800 0.058 0.000 0.912 458 D HN 0.264 nan 8.370 nan 0.000 0.521 459 L N 0.799 122.121 121.223 0.164 0.000 2.046 459 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 459 L C -0.495 176.474 176.870 0.165 0.000 1.077 459 L CA 1.256 56.212 54.840 0.193 0.000 0.747 459 L CB -1.244 41.008 42.059 0.322 0.000 0.896 459 L HN 0.043 nan 8.230 nan 0.000 0.432 460 P HA -0.216 nan 4.420 nan 0.000 0.215 460 P C 1.404 178.747 177.300 0.072 0.000 1.153 460 P CA 1.287 64.408 63.100 0.036 0.000 0.853 460 P CB -0.132 31.409 31.700 -0.266 0.000 0.788 461 Q N -0.485 119.300 119.800 -0.025 0.000 2.187 461 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 461 Q C 2.148 178.137 176.000 -0.019 0.000 0.957 461 Q CA 1.207 56.987 55.803 -0.039 0.000 0.857 461 Q CB -1.219 27.469 28.738 -0.083 0.000 0.929 461 Q HN 0.256 nan 8.270 nan 0.000 0.453 462 I N 1.342 121.898 120.570 -0.022 0.000 2.127 462 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 462 I C 2.500 178.623 176.117 0.010 0.000 1.075 462 I CA 1.379 62.633 61.300 -0.075 0.000 1.334 462 I CB -0.289 37.691 38.000 -0.032 0.000 1.040 462 I HN 0.097 nan 8.210 nan 0.000 0.405 463 I N 0.353 120.997 120.570 0.124 0.000 2.226 463 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 463 I C 2.606 178.777 176.117 0.091 0.000 1.100 463 I CA 1.451 62.846 61.300 0.158 0.000 1.374 463 I CB -0.396 37.681 38.000 0.128 0.000 1.057 463 I HN 0.296 nan 8.210 nan 0.000 0.413 464 E N 0.942 121.239 120.200 0.161 0.000 2.058 464 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 464 E C 2.412 179.026 176.600 0.023 0.000 0.997 464 E CA 1.157 57.635 56.400 0.130 0.000 0.801 464 E CB 0.122 29.939 29.700 0.195 0.000 0.746 464 E HN 0.296 nan 8.360 nan 0.000 0.450 465 R N -0.043 120.442 120.500 -0.026 0.000 2.073 465 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 465 R C 2.448 178.675 176.300 -0.121 0.000 1.134 465 R CA 0.815 56.866 56.100 -0.081 0.000 0.952 465 R CB -0.696 29.520 30.300 -0.140 0.000 0.850 465 R HN 0.238 nan 8.270 nan 0.000 0.433 466 L N -0.277 120.858 121.223 -0.147 0.000 2.201 466 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 466 L C 1.888 178.421 176.870 -0.561 0.000 1.105 466 L CA 1.621 56.260 54.840 -0.335 0.000 0.775 466 L CB -0.346 41.540 42.059 -0.289 0.000 0.913 466 L HN 0.287 nan 8.230 nan 0.000 0.440 467 H N -2.439 116.551 119.070 -0.133 0.000 3.583 467 H HA 0.428 4.984 4.556 -0.000 0.000 0.251 467 H C 0.976 176.222 175.328 -0.136 0.000 1.060 467 H CA 0.597 56.556 56.048 -0.148 0.000 1.159 467 H CB 0.807 30.448 29.762 -0.202 0.000 1.496 467 H HN 0.149 nan 8.280 nan 0.000 0.540 468 G N 1.552 110.348 108.800 -0.007 0.000 2.730 468 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.686 468 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.686 468 G C 0.435 175.315 174.900 -0.034 0.000 1.343 468 G CA -0.167 44.931 45.100 -0.004 0.000 0.826 468 G HN 0.088 nan 8.290 nan 0.000 0.582 469 L N 1.460 122.726 121.223 0.071 0.000 2.089 469 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 469 L C 3.188 180.096 176.870 0.064 0.000 1.079 469 L CA 2.950 57.903 54.840 0.188 0.000 0.758 469 L CB -1.117 41.063 42.059 0.203 0.000 0.891 469 L HN 1.103 nan 8.230 nan 0.000 0.433 470 S N -0.907 114.784 115.700 -0.015 0.000 2.409 470 S HA -0.325 4.145 4.470 -0.000 0.000 0.237 470 S C 2.096 176.595 174.600 -0.168 0.000 1.060 470 S CA 1.459 59.621 58.200 -0.063 0.000 1.052 470 S CB -0.273 62.889 63.200 -0.064 0.000 0.871 470 S HN 0.552 nan 8.310 nan 0.000 0.465 471 A N -0.555 122.059 122.820 -0.344 0.000 2.125 471 A HA 0.092 4.411 4.320 -0.000 0.000 0.219 471 A C 1.448 178.741 177.584 -0.485 0.000 1.156 471 A CA 1.156 52.881 52.037 -0.521 0.000 0.671 471 A CB -0.637 17.924 19.000 -0.731 0.000 0.794 471 A HN 0.645 nan 8.150 nan 0.000 0.459 472 F N -0.699 119.247 119.950 -0.007 0.000 2.695 472 F HA 0.127 4.654 4.527 -0.000 0.000 0.303 472 F C 2.016 177.841 175.800 0.042 0.000 1.091 472 F CA 1.026 59.044 58.000 0.031 0.000 1.300 472 F CB -0.032 39.006 39.000 0.065 0.000 1.071 472 F HN 0.248 nan 8.300 nan 0.000 0.578 473 T N -3.153 111.484 114.554 0.138 0.000 3.043 473 T HA 0.319 4.669 4.350 -0.000 0.000 0.272 473 T C 0.436 175.201 174.700 0.109 0.000 0.990 473 T CA -0.050 62.128 62.100 0.129 0.000 0.897 473 T CB -0.398 68.535 68.868 0.109 0.000 1.111 473 T HN -0.058 nan 8.240 nan 0.000 0.529 474 L N 3.350 124.550 121.223 -0.039 0.000 2.485 474 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 474 L C 0.615 177.376 176.870 -0.182 0.000 1.207 474 L CA 0.011 54.707 54.840 -0.241 0.000 0.855 474 L CB 0.083 41.846 42.059 -0.493 0.000 1.114 474 L HN 0.644 nan 8.230 nan 0.000 0.485 475 H N -1.510 117.340 119.070 -0.365 0.000 2.942 475 H HA 0.400 4.956 4.556 -0.000 0.000 0.316 475 H C -0.261 174.898 175.328 -0.280 0.000 1.323 475 H CA -0.949 54.935 56.048 -0.274 0.000 1.144 475 H CB 1.058 30.789 29.762 -0.053 0.000 1.866 475 H HN 0.382 nan 8.280 nan 0.000 0.545 476 S N -0.356 115.332 115.700 -0.020 0.000 3.572 476 S HA -0.233 4.237 4.470 -0.000 0.000 0.394 476 S C -0.671 173.908 174.600 -0.035 0.000 0.923 476 S CA 0.405 58.631 58.200 0.042 0.000 1.291 476 S CB -2.349 60.915 63.200 0.106 0.000 0.914 476 S HN 0.499 nan 8.310 nan 0.000 0.545 477 Y N 1.642 121.962 120.300 0.033 0.000 2.385 477 Y HA 0.273 4.822 4.550 -0.000 0.000 0.346 477 Y C 1.458 177.389 175.900 0.052 0.000 1.270 477 Y CA 0.313 58.435 58.100 0.036 0.000 1.472 477 Y CB 0.388 38.872 38.460 0.039 0.000 1.354 477 Y HN 0.535 nan 8.280 nan 0.000 0.611 478 S N 1.325 117.158 115.700 0.222 0.000 2.572 478 S HA 0.101 4.570 4.470 -0.000 0.000 0.279 478 S C -2.008 172.662 174.600 0.117 0.000 1.341 478 S CA -1.121 57.153 58.200 0.124 0.000 1.043 478 S CB 1.134 64.382 63.200 0.080 0.000 0.887 478 S HN 0.436 nan 8.310 nan 0.000 0.516 479 P HA -0.073 nan 4.420 nan 0.000 0.216 479 P C 1.744 179.078 177.300 0.057 0.000 1.157 479 P CA 1.855 64.996 63.100 0.069 0.000 0.880 479 P CB -0.469 31.263 31.700 0.054 0.000 0.791 480 G N -0.410 108.419 108.800 0.048 0.000 2.422 480 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 480 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 480 G C 1.646 176.566 174.900 0.033 0.000 1.146 480 G CA 0.859 45.979 45.100 0.033 0.000 0.769 480 G HN 0.274 nan 8.290 nan 0.000 0.547 481 E N 0.740 120.974 120.200 0.057 0.000 2.072 481 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 481 E C 2.406 179.033 176.600 0.044 0.000 0.985 481 E CA 0.792 57.232 56.400 0.067 0.000 0.801 481 E CB -0.377 29.405 29.700 0.138 0.000 0.750 481 E HN 0.500 nan 8.360 nan 0.000 0.452 482 I N 0.446 121.048 120.570 0.054 0.000 2.226 482 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 482 I C 1.908 178.036 176.117 0.019 0.000 1.100 482 I CA 1.557 62.875 61.300 0.030 0.000 1.374 482 I CB -0.402 37.633 38.000 0.058 0.000 1.057 482 I HN 0.167 nan 8.210 nan 0.000 0.413 483 N N 0.232 118.946 118.700 0.024 0.000 2.270 483 N HA -0.155 4.585 4.740 -0.000 0.000 0.181 483 N C 1.936 177.446 175.510 -0.000 0.000 1.016 483 N CA 0.508 53.567 53.050 0.016 0.000 0.870 483 N CB -0.093 38.406 38.487 0.020 0.000 0.979 483 N HN 0.220 nan 8.380 nan 0.000 0.431 484 R N 0.941 121.436 120.500 -0.008 0.000 2.080 484 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 484 R C 1.708 177.974 176.300 -0.056 0.000 1.137 484 R CA 1.272 57.351 56.100 -0.034 0.000 0.943 484 R CB -0.353 29.921 30.300 -0.045 0.000 0.846 484 R HN 0.024 nan 8.270 nan 0.000 0.431 485 V N 1.036 120.919 119.914 -0.051 0.000 2.407 485 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 485 V C 2.470 178.543 176.094 -0.035 0.000 1.055 485 V CA 1.873 64.133 62.300 -0.065 0.000 1.049 485 V CB -0.721 31.084 31.823 -0.030 0.000 0.662 485 V HN 0.580 nan 8.190 nan 0.000 0.455 486 A N 0.732 123.546 122.820 -0.010 0.000 1.902 486 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 486 A C 2.550 180.139 177.584 0.009 0.000 1.181 486 A CA 2.310 54.353 52.037 0.010 0.000 0.623 486 A CB -0.683 18.329 19.000 0.020 0.000 0.818 486 A HN 0.676 nan 8.150 nan 0.000 0.443 487 S N -1.166 114.534 115.700 -0.000 0.000 2.395 487 S HA -0.179 4.290 4.470 -0.000 0.000 0.225 487 S C 2.055 176.652 174.600 -0.003 0.000 1.027 487 S CA 1.052 59.255 58.200 0.004 0.000 0.965 487 S CB -1.437 61.764 63.200 0.002 0.000 0.812 487 S HN 0.760 nan 8.310 nan 0.000 0.482 488 C N 2.358 121.640 119.300 -0.030 0.000 2.376 488 C HA -0.095 4.364 4.460 -0.000 0.000 0.275 488 C C 2.636 177.613 174.990 -0.023 0.000 1.200 488 C CA 1.350 60.339 59.018 -0.049 0.000 1.756 488 C CB -1.767 25.905 27.740 -0.112 0.000 2.050 488 C HN 0.704 nan 8.230 nan 0.000 0.460 489 L N 0.085 121.299 121.223 -0.014 0.000 2.083 489 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 489 L C 3.006 179.888 176.870 0.019 0.000 1.083 489 L CA 1.759 56.605 54.840 0.010 0.000 0.752 489 L CB -0.913 41.173 42.059 0.044 0.000 0.899 489 L HN 0.395 nan 8.230 nan 0.000 0.433 490 R N 0.271 120.791 120.500 0.033 0.000 2.073 490 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 490 R C 2.425 178.788 176.300 0.105 0.000 1.134 490 R CA 1.279 57.413 56.100 0.057 0.000 0.952 490 R CB -0.282 30.051 30.300 0.055 0.000 0.850 490 R HN 0.259 nan 8.270 nan 0.000 0.433 491 K N 1.117 121.570 120.400 0.088 0.000 2.009 491 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 491 K C 1.877 178.616 176.600 0.232 0.000 1.049 491 K CA 1.474 57.836 56.287 0.124 0.000 0.929 491 K CB -0.103 32.434 32.500 0.062 0.000 0.714 491 K HN 0.182 nan 8.250 nan 0.000 0.440 492 L N -0.262 121.030 121.223 0.115 0.000 2.554 492 L HA 0.066 4.406 4.340 -0.000 0.000 0.226 492 L C 0.986 177.737 176.870 -0.199 0.000 1.137 492 L CA 0.506 55.393 54.840 0.078 0.000 0.863 492 L CB -0.079 41.995 42.059 0.024 0.000 0.985 492 L HN 0.556 nan 8.230 nan 0.000 0.451 493 G N 0.890 109.444 108.800 -0.410 0.000 2.246 493 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 493 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 493 G C -0.003 174.743 174.900 -0.256 0.000 1.055 493 G CA 0.036 44.715 45.100 -0.703 0.000 0.851 493 G HN 0.109 nan 8.290 nan 0.000 0.500 494 V N 1.038 120.901 119.914 -0.084 0.000 2.509 494 V HA 0.400 4.520 4.120 -0.000 0.000 0.284 494 V C -1.172 174.991 176.094 0.116 0.000 1.047 494 V CA -1.511 60.827 62.300 0.063 0.000 0.952 494 V CB 1.534 33.419 31.823 0.103 0.000 0.988 494 V HN 0.184 nan 8.190 nan 0.000 0.469 495 P HA 0.100 nan 4.420 nan 0.000 0.267 495 P C -2.483 174.920 177.300 0.172 0.000 1.201 495 P CA -0.710 62.416 63.100 0.043 0.000 0.775 495 P CB -0.221 31.346 31.700 -0.221 0.000 0.854 496 P HA 0.062 nan 4.420 nan 0.000 0.272 496 P C 0.928 178.356 177.300 0.213 0.000 1.230 496 P CA 0.003 63.179 63.100 0.128 0.000 0.788 496 P CB 0.734 32.470 31.700 0.061 0.000 0.949 497 L N 0.608 121.964 121.223 0.220 0.000 2.013 497 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 497 L C 2.923 179.898 176.870 0.175 0.000 1.073 497 L CA 1.640 56.636 54.840 0.261 0.000 0.753 497 L CB -0.754 41.377 42.059 0.121 0.000 0.890 497 L HN 0.539 nan 8.230 nan 0.000 0.432 498 R N 0.002 120.532 120.500 0.050 0.000 2.190 498 R HA -0.268 4.072 4.340 -0.000 0.000 0.255 498 R C 2.047 178.143 176.300 -0.341 0.000 1.143 498 R CA 2.626 58.657 56.100 -0.114 0.000 0.965 498 R CB -0.674 29.592 30.300 -0.056 0.000 0.889 498 R HN 0.346 nan 8.270 nan 0.000 0.448 499 T N -0.624 113.824 114.554 -0.176 0.000 2.821 499 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 499 T C 1.323 175.873 174.700 -0.251 0.000 1.046 499 T CA 1.618 63.574 62.100 -0.240 0.000 1.139 499 T CB -0.318 68.371 68.868 -0.298 0.000 0.871 499 T HN 0.495 nan 8.240 nan 0.000 0.454 500 W N 1.568 122.883 121.300 0.024 0.000 2.388 500 W HA 0.052 4.712 4.660 -0.000 0.000 0.294 500 W C 2.699 179.357 176.519 0.230 0.000 1.212 500 W CA 0.432 57.855 57.345 0.131 0.000 1.271 500 W CB -0.224 29.322 29.460 0.142 0.000 1.126 500 W HN 0.108 nan 8.180 nan 0.000 0.535 501 R N -0.095 120.637 120.500 0.387 0.000 2.083 501 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 501 R C 1.867 178.264 176.300 0.161 0.000 1.137 501 R CA 2.262 58.564 56.100 0.336 0.000 0.951 501 R CB -0.714 29.712 30.300 0.210 0.000 0.851 501 R HN 0.342 nan 8.270 nan 0.000 0.434 502 H N -0.795 118.336 119.070 0.101 0.000 2.319 502 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 502 H C 2.364 177.683 175.328 -0.015 0.000 1.092 502 H CA 1.645 57.700 56.048 0.012 0.000 1.302 502 H CB 0.001 29.752 29.762 -0.019 0.000 1.373 502 H HN 0.205 nan 8.280 nan 0.000 0.497 503 R N 0.563 121.129 120.500 0.109 0.000 2.096 503 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 503 R C 2.608 178.931 176.300 0.037 0.000 1.127 503 R CA 0.847 56.973 56.100 0.044 0.000 0.968 503 R CB -0.194 30.105 30.300 -0.002 0.000 0.861 503 R HN 0.290 nan 8.270 nan 0.000 0.440 504 A N 1.325 124.201 122.820 0.093 0.000 1.902 504 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 504 A C 2.075 179.496 177.584 -0.272 0.000 1.181 504 A CA 1.134 53.116 52.037 -0.092 0.000 0.623 504 A CB -0.327 18.688 19.000 0.026 0.000 0.818 504 A HN 0.211 nan 8.150 nan 0.000 0.443 505 R N -0.753 119.653 120.500 -0.157 0.000 2.091 505 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 505 R C 2.638 178.847 176.300 -0.152 0.000 1.136 505 R CA 1.517 57.523 56.100 -0.157 0.000 0.959 505 R CB -0.476 29.781 30.300 -0.071 0.000 0.856 505 R HN 0.527 nan 8.270 nan 0.000 0.437 506 S N 0.146 115.778 115.700 -0.113 0.000 2.348 506 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 506 S C 2.029 176.544 174.600 -0.142 0.000 1.033 506 S CA 1.323 59.462 58.200 -0.101 0.000 1.010 506 S CB -0.128 63.032 63.200 -0.068 0.000 0.891 506 S HN 0.118 nan 8.310 nan 0.000 0.442 507 V N 2.455 122.246 119.914 -0.204 0.000 2.332 507 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 507 V C 2.654 178.544 176.094 -0.340 0.000 1.055 507 V CA 2.229 64.367 62.300 -0.270 0.000 1.038 507 V CB -0.779 30.809 31.823 -0.392 0.000 0.651 507 V HN 0.467 nan 8.190 nan 0.000 0.450 508 R N 0.228 120.459 120.500 -0.450 0.000 2.070 508 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 508 R C 2.373 178.581 176.300 -0.154 0.000 1.137 508 R CA 1.784 57.691 56.100 -0.322 0.000 0.945 508 R CB -0.542 29.590 30.300 -0.281 0.000 0.845 508 R HN 0.463 nan 8.270 nan 0.000 0.430 509 A N 1.716 124.455 122.820 -0.135 0.000 1.884 509 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 509 A C 2.077 179.625 177.584 -0.060 0.000 1.197 509 A CA 2.053 54.041 52.037 -0.083 0.000 0.637 509 A CB -0.550 18.404 19.000 -0.076 0.000 0.827 509 A HN 0.412 nan 8.150 nan 0.000 0.450 510 K N -0.672 119.689 120.400 -0.064 0.000 2.152 510 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 510 K C 1.873 178.469 176.600 -0.008 0.000 1.048 510 K CA 1.407 57.674 56.287 -0.032 0.000 0.933 510 K CB -0.388 32.094 32.500 -0.030 0.000 0.721 510 K HN 0.511 nan 8.250 nan 0.000 0.447 511 L N 0.630 121.845 121.223 -0.013 0.000 2.072 511 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 511 L C 2.263 179.146 176.870 0.022 0.000 1.079 511 L CA 0.871 55.728 54.840 0.028 0.000 0.752 511 L CB -0.364 41.718 42.059 0.039 0.000 0.906 511 L HN 0.125 nan 8.230 nan 0.000 0.436 512 L N -0.420 120.803 121.223 -0.000 0.000 2.046 512 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 512 L C 2.905 179.776 176.870 0.002 0.000 1.077 512 L CA 1.498 56.338 54.840 0.000 0.000 0.747 512 L CB -0.836 41.213 42.059 -0.016 0.000 0.896 512 L HN 0.409 nan 8.230 nan 0.000 0.432 513 S N -0.515 115.183 115.700 -0.004 0.000 2.383 513 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 513 S C 1.885 176.490 174.600 0.009 0.000 1.030 513 S CA 1.135 59.334 58.200 -0.001 0.000 1.002 513 S CB -0.430 62.767 63.200 -0.006 0.000 0.829 513 S HN 0.487 nan 8.310 nan 0.000 0.467 514 Q N 1.218 121.029 119.800 0.019 0.000 2.291 514 Q HA 0.199 4.539 4.340 -0.000 0.000 0.205 514 Q C 1.378 177.396 176.000 0.029 0.000 0.970 514 Q CA 0.413 56.233 55.803 0.028 0.000 0.876 514 Q CB -0.618 28.147 28.738 0.045 0.000 0.935 514 Q HN 0.802 nan 8.270 nan 0.000 0.455 515 G N -0.348 108.468 108.800 0.026 0.000 2.752 515 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.234 515 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.234 515 G C 0.380 175.299 174.900 0.032 0.000 1.367 515 G CA -0.306 44.809 45.100 0.025 0.000 0.879 515 G HN 0.749 nan 8.290 nan 0.000 0.563 516 G N -1.002 107.814 108.800 0.027 0.000 2.578 516 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.284 516 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.284 516 G C 1.246 176.165 174.900 0.033 0.000 1.283 516 G CA 1.219 46.336 45.100 0.028 0.000 0.944 516 G HN 1.407 nan 8.290 nan 0.000 0.558 517 R N -0.102 120.419 120.500 0.036 0.000 2.117 517 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 517 R C 3.184 179.525 176.300 0.068 0.000 1.143 517 R CA 2.384 58.508 56.100 0.041 0.000 0.968 517 R CB -0.997 29.332 30.300 0.049 0.000 0.863 517 R HN 0.791 nan 8.270 nan 0.000 0.444 518 A N 0.958 123.830 122.820 0.086 0.000 1.877 518 A HA -0.115 4.204 4.320 -0.000 0.000 0.216 518 A C 2.391 180.027 177.584 0.087 0.000 1.186 518 A CA 1.806 53.913 52.037 0.117 0.000 0.620 518 A CB -0.599 18.470 19.000 0.114 0.000 0.822 518 A HN 0.389 nan 8.150 nan 0.000 0.443 519 A N -0.869 121.987 122.820 0.060 0.000 1.978 519 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 519 A C 2.273 179.890 177.584 0.055 0.000 1.170 519 A CA 2.337 54.403 52.037 0.047 0.000 0.636 519 A CB -1.290 17.731 19.000 0.034 0.000 0.810 519 A HN 0.469 nan 8.150 nan 0.000 0.448 520 T N -0.628 113.956 114.554 0.050 0.000 2.746 520 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 520 T C 1.907 176.635 174.700 0.047 0.000 1.039 520 T CA 1.527 63.658 62.100 0.053 0.000 1.142 520 T CB -0.815 68.022 68.868 -0.051 0.000 0.866 520 T HN 0.590 nan 8.240 nan 0.000 0.444 521 C N 1.516 120.822 119.300 0.011 0.000 2.398 521 C HA -0.046 4.414 4.460 -0.000 0.000 0.276 521 C C 3.118 178.110 174.990 0.003 0.000 1.222 521 C CA 0.621 59.606 59.018 -0.055 0.000 1.746 521 C CB -1.636 26.057 27.740 -0.079 0.000 2.039 521 C HN 0.744 nan 8.230 nan 0.000 0.470 522 G N 0.026 108.876 108.800 0.084 0.000 2.514 522 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 522 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 522 G C 1.742 176.701 174.900 0.098 0.000 1.198 522 G CA 0.913 46.099 45.100 0.145 0.000 0.780 522 G HN 0.599 nan 8.290 nan 0.000 0.565 523 R N -1.019 119.507 120.500 0.044 0.000 2.080 523 R HA -0.101 4.239 4.340 -0.000 0.000 0.236 523 R C 2.461 178.672 176.300 -0.149 0.000 1.137 523 R CA 1.824 57.897 56.100 -0.046 0.000 0.943 523 R CB -0.505 29.775 30.300 -0.033 0.000 0.846 523 R HN 0.490 nan 8.270 nan 0.000 0.431 524 Y N 0.437 120.577 120.300 -0.267 0.000 2.201 524 Y HA -0.024 4.525 4.550 -0.000 0.000 0.292 524 Y C 2.224 177.888 175.900 -0.394 0.000 1.119 524 Y CA 0.930 58.714 58.100 -0.526 0.000 1.127 524 Y CB -0.249 37.667 38.460 -0.906 0.000 1.019 524 Y HN -0.052 nan 8.280 nan 0.000 0.514 525 L N -1.876 119.228 121.223 -0.199 0.000 2.201 525 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 525 L C 0.753 177.353 176.870 -0.450 0.000 1.105 525 L CA 1.249 55.885 54.840 -0.341 0.000 0.775 525 L CB -0.339 41.244 42.059 -0.795 0.000 0.913 525 L HN 0.174 nan 8.230 nan 0.000 0.440 526 F N -1.558 118.372 119.950 -0.034 0.000 2.698 526 F HA 0.188 4.715 4.527 -0.000 0.000 0.304 526 F C 1.649 177.152 175.800 -0.495 0.000 1.108 526 F CA -0.419 57.366 58.000 -0.357 0.000 1.263 526 F CB -0.488 38.315 39.000 -0.328 0.000 1.013 526 F HN -0.088 nan 8.300 nan 0.000 0.532 527 N N 1.307 119.943 118.700 -0.107 0.000 2.149 527 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 527 N C 2.065 177.539 175.510 -0.061 0.000 1.019 527 N CA 1.829 54.827 53.050 -0.088 0.000 0.857 527 N CB -0.292 38.166 38.487 -0.048 0.000 0.997 527 N HN 0.543 nan 8.380 nan 0.000 0.426 528 W N 0.292 121.635 121.300 0.072 0.000 2.341 528 W HA -0.078 4.582 4.660 -0.000 0.000 0.283 528 W C 1.466 178.043 176.519 0.097 0.000 1.215 528 W CA 0.924 58.319 57.345 0.083 0.000 1.211 528 W CB -1.052 28.469 29.460 0.102 0.000 1.131 528 W HN 0.049 nan 8.180 nan 0.000 0.552 529 A N 1.486 123.847 122.820 -0.766 0.000 2.014 529 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 529 A C 1.280 178.720 177.584 -0.241 0.000 1.163 529 A CA 1.439 53.032 52.037 -0.741 0.000 0.652 529 A CB -0.947 17.429 19.000 -1.040 0.000 0.808 529 A HN 0.192 nan 8.150 nan 0.000 0.449 530 V N -2.428 117.381 119.914 -0.174 0.000 2.834 530 V HA 0.490 4.610 4.120 -0.000 0.000 0.313 530 V C 1.172 177.244 176.094 -0.038 0.000 1.060 530 V CA -0.329 61.917 62.300 -0.090 0.000 0.989 530 V CB 1.451 33.216 31.823 -0.097 0.000 1.041 530 V HN 0.590 nan 8.190 nan 0.000 0.459 531 R N 1.227 121.712 120.500 -0.025 0.000 2.057 531 R HA 0.060 4.400 4.340 -0.000 0.000 0.224 531 R C 0.831 177.113 176.300 -0.029 0.000 1.136 531 R CA 1.073 57.164 56.100 -0.016 0.000 0.968 531 R CB -0.919 29.376 30.300 -0.008 0.000 0.863 531 R HN 0.636 nan 8.270 nan 0.000 0.433 532 T N 2.663 117.196 114.554 -0.034 0.000 3.182 532 T HA 0.169 4.519 4.350 -0.000 0.000 0.274 532 T C -0.556 174.115 174.700 -0.048 0.000 0.997 532 T CA 0.106 62.183 62.100 -0.038 0.000 1.082 532 T CB 0.394 69.241 68.868 -0.035 0.000 1.005 532 T HN 0.159 nan 8.240 nan 0.000 0.688 533 K N 2.357 122.727 120.400 -0.049 0.000 2.185 533 K HA 0.400 4.720 4.320 -0.000 0.000 0.271 533 K C -0.236 176.324 176.600 -0.067 0.000 1.013 533 K CA -0.751 55.501 56.287 -0.058 0.000 0.943 533 K CB 0.567 33.038 32.500 -0.048 0.000 0.998 533 K HN 0.232 nan 8.250 nan 0.000 0.468 534 L N 2.791 123.960 121.223 -0.090 0.000 2.395 534 L HA 0.203 4.543 4.340 -0.000 0.000 0.269 534 L C 0.177 176.978 176.870 -0.115 0.000 1.133 534 L CA 0.106 54.883 54.840 -0.105 0.000 0.812 534 L CB 0.644 42.620 42.059 -0.139 0.000 1.125 534 L HN 0.433 nan 8.230 nan 0.000 0.452 535 K N 3.457 123.800 120.400 -0.095 0.000 2.401 535 K HA 0.331 4.650 4.320 -0.000 0.000 0.278 535 K C -0.944 175.572 176.600 -0.140 0.000 1.018 535 K CA 0.036 56.272 56.287 -0.086 0.000 0.981 535 K CB 0.362 32.832 32.500 -0.051 0.000 0.933 535 K HN 0.394 nan 8.250 nan 0.000 0.477 536 L N 3.559 124.696 121.223 -0.143 0.000 2.318 536 L HA 0.207 4.547 4.340 -0.000 0.000 0.277 536 L C 0.407 177.260 176.870 -0.029 0.000 1.008 536 L CA -0.748 53.951 54.840 -0.235 0.000 0.846 536 L CB 1.330 43.160 42.059 -0.382 0.000 1.220 536 L HN 0.744 nan 8.230 nan 0.000 0.423 537 T N 0.266 114.841 114.554 0.035 0.000 2.874 537 T HA 0.526 4.876 4.350 -0.000 0.000 0.281 537 T C -2.490 172.327 174.700 0.195 0.000 0.994 537 T CA -2.012 60.147 62.100 0.098 0.000 1.015 537 T CB 1.090 70.000 68.868 0.070 0.000 1.028 537 T HN 0.146 nan 8.240 nan 0.000 0.523 538 P HA 0.231 nan 4.420 nan 0.000 0.265 538 P C -0.432 176.918 177.300 0.084 0.000 1.193 538 P CA -0.230 62.949 63.100 0.131 0.000 0.765 538 P CB 0.115 31.862 31.700 0.078 0.000 0.823 539 I N 5.914 126.489 120.570 0.009 0.000 2.452 539 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 539 I C -1.157 174.931 176.117 -0.048 0.000 1.079 539 I CA -1.553 59.692 61.300 -0.091 0.000 1.387 539 I CB 0.722 38.565 38.000 -0.260 0.000 1.404 539 I HN 0.347 nan 8.210 nan 0.000 0.522 540 P HA -0.244 nan 4.420 nan 0.000 0.214 540 P C 1.299 178.579 177.300 -0.033 0.000 1.163 540 P CA 1.363 64.450 63.100 -0.022 0.000 0.889 540 P CB 0.182 31.872 31.700 -0.016 0.000 0.790 541 A N -0.807 121.985 122.820 -0.045 0.000 2.216 541 A HA 0.076 4.396 4.320 -0.000 0.000 0.214 541 A C 2.168 179.718 177.584 -0.058 0.000 1.160 541 A CA 1.356 53.365 52.037 -0.047 0.000 0.725 541 A CB -1.324 17.648 19.000 -0.046 0.000 0.784 541 A HN 0.190 nan 8.150 nan 0.000 0.472 542 A N 0.714 123.497 122.820 -0.062 0.000 1.865 542 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 542 A C 2.523 180.072 177.584 -0.058 0.000 1.191 542 A CA 2.286 54.286 52.037 -0.062 0.000 0.623 542 A CB -1.035 17.939 19.000 -0.042 0.000 0.826 542 A HN 1.045 nan 8.150 nan 0.000 0.444 543 S N -0.539 115.137 115.700 -0.041 0.000 2.447 543 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 543 S C 1.725 176.300 174.600 -0.042 0.000 1.006 543 S CA 1.280 59.458 58.200 -0.037 0.000 0.957 543 S CB -0.480 62.707 63.200 -0.021 0.000 0.773 543 S HN 0.689 nan 8.310 nan 0.000 0.507 544 Q N 0.456 120.230 119.800 -0.042 0.000 2.435 544 Q HA 0.276 4.616 4.340 -0.000 0.000 0.207 544 Q C 0.293 176.262 176.000 -0.053 0.000 0.956 544 Q CA 0.053 55.833 55.803 -0.039 0.000 0.917 544 Q CB -0.219 28.500 28.738 -0.031 0.000 0.997 544 Q HN 0.556 nan 8.270 nan 0.000 0.497 545 L N 1.475 122.652 121.223 -0.076 0.000 2.483 545 L HA -0.004 4.335 4.340 -0.000 0.000 0.275 545 L C 0.200 177.003 176.870 -0.111 0.000 1.220 545 L CA 0.050 54.827 54.840 -0.106 0.000 0.833 545 L CB 0.255 42.216 42.059 -0.164 0.000 1.102 545 L HN 0.022 nan 8.230 nan 0.000 0.490 546 D N 2.770 123.102 120.400 -0.112 0.000 2.477 546 D HA 0.255 4.895 4.640 -0.000 0.000 0.239 546 D C 0.086 176.299 176.300 -0.145 0.000 1.102 546 D CA -0.241 53.705 54.000 -0.091 0.000 0.901 546 D CB 0.533 41.312 40.800 -0.036 0.000 1.026 546 D HN 0.305 nan 8.370 nan 0.000 0.515 547 L N 2.489 123.568 121.223 -0.240 0.000 2.848 547 L HA 0.156 4.495 4.340 -0.000 0.000 0.240 547 L C 2.003 178.847 176.870 -0.044 0.000 1.232 547 L CA -0.272 54.310 54.840 -0.430 0.000 1.031 547 L CB 0.022 41.667 42.059 -0.691 0.000 1.338 547 L HN 0.254 nan 8.230 nan 0.000 0.509 548 S N 1.245 116.954 115.700 0.015 0.000 2.374 548 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 548 S C 1.711 176.364 174.600 0.088 0.000 1.037 548 S CA 1.904 60.130 58.200 0.044 0.000 1.024 548 S CB -0.069 63.142 63.200 0.018 0.000 0.861 548 S HN 0.624 nan 8.310 nan 0.000 0.456 549 G N -1.715 107.148 108.800 0.105 0.000 3.523 549 G HA2 0.228 4.188 3.960 -0.000 0.000 0.270 549 G HA3 0.228 4.188 3.960 -0.000 0.000 0.270 549 G C 0.476 175.469 174.900 0.155 0.000 1.134 549 G CA -0.344 44.771 45.100 0.026 0.000 0.825 549 G HN 0.480 nan 8.290 nan 0.000 0.534 550 W N 0.161 121.385 121.300 -0.128 0.000 2.480 550 W HA 0.376 5.035 4.660 -0.000 0.000 0.299 550 W C 0.329 176.470 176.519 -0.631 0.000 1.187 550 W CA 0.339 57.416 57.345 -0.447 0.000 1.347 550 W CB 0.102 29.071 29.460 -0.818 0.000 1.121 550 W HN 0.098 nan 8.180 nan 0.000 0.533 551 F N -0.449 119.687 119.950 0.310 0.000 2.523 551 F HA 0.315 4.841 4.527 -0.000 0.000 0.322 551 F C 0.443 176.376 175.800 0.223 0.000 1.361 551 F CA -0.437 57.728 58.000 0.276 0.000 1.151 551 F CB -0.076 39.047 39.000 0.204 0.000 1.391 551 F HN -0.389 nan 8.300 nan 0.000 0.566 552 V N -0.022 120.088 119.914 0.327 0.000 2.911 552 V HA 0.633 4.753 4.120 -0.000 0.000 0.237 552 V C 0.851 177.079 176.094 0.224 0.000 1.156 552 V CA 0.626 63.063 62.300 0.228 0.000 1.180 552 V CB 0.543 32.477 31.823 0.184 0.000 0.932 552 V HN 0.418 nan 8.190 nan 0.000 0.483 553 A N -0.678 122.218 122.820 0.127 0.000 2.602 553 A HA 0.763 5.083 4.320 -0.000 0.000 0.290 553 A C -0.272 176.947 177.584 -0.608 0.000 1.114 553 A CA 0.091 52.062 52.037 -0.110 0.000 0.683 553 A CB 0.960 19.730 19.000 -0.384 0.000 1.281 553 A HN 0.406 nan 8.150 nan 0.000 0.416 554 G N -1.239 106.849 108.800 -1.187 0.000 2.395 554 G HA2 0.524 4.484 3.960 -0.000 0.000 0.283 554 G HA3 0.524 4.484 3.960 -0.000 0.000 0.283 554 G C -0.781 173.436 174.900 -1.138 0.000 1.178 554 G CA -0.017 44.016 45.100 -1.779 0.000 0.837 554 G HN 0.599 nan 8.290 nan 0.000 0.518 555 Y N 0.597 120.690 120.300 -0.344 0.000 2.779 555 Y HA 0.302 4.852 4.550 -0.000 0.000 0.251 555 Y C 1.426 177.262 175.900 -0.107 0.000 1.145 555 Y CA -0.904 57.096 58.100 -0.168 0.000 1.201 555 Y CB 0.354 38.753 38.460 -0.102 0.000 1.281 555 Y HN 0.474 nan 8.280 nan 0.000 0.563 556 S N 0.739 116.430 115.700 -0.014 0.000 2.626 556 S HA 0.259 4.728 4.470 -0.000 0.000 0.303 556 S C 1.439 176.074 174.600 0.058 0.000 1.256 556 S CA 1.675 59.898 58.200 0.038 0.000 1.069 556 S CB -0.159 63.069 63.200 0.046 0.000 0.807 556 S HN 1.016 nan 8.310 nan 0.000 0.500 557 G N 3.498 112.336 108.800 0.063 0.000 2.205 557 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.261 557 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.261 557 G C 0.790 175.733 174.900 0.071 0.000 0.980 557 G CA 0.415 45.557 45.100 0.071 0.000 0.632 557 G HN 1.241 nan 8.290 nan 0.000 0.533 558 G N -0.292 108.552 108.800 0.075 0.000 3.088 558 G HA2 0.414 4.374 3.960 -0.000 0.000 0.217 558 G HA3 0.414 4.374 3.960 -0.000 0.000 0.217 558 G C 0.408 175.328 174.900 0.033 0.000 1.159 558 G CA 1.161 46.315 45.100 0.090 0.000 0.760 558 G HN 1.204 nan 8.290 nan 0.000 0.550 559 D N -0.433 119.957 120.400 -0.018 0.000 2.737 559 D HA -0.153 4.487 4.640 -0.000 0.000 0.243 559 D C -0.235 175.989 176.300 -0.126 0.000 1.109 559 D CA 0.312 54.271 54.000 -0.068 0.000 0.702 559 D CB -1.266 39.508 40.800 -0.042 0.000 1.068 559 D HN 0.116 nan 8.370 nan 0.000 0.432 560 I N 1.478 121.936 120.570 -0.187 0.000 2.433 560 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 560 I C -0.211 175.658 176.117 -0.413 0.000 1.001 560 I CA -0.789 60.290 61.300 -0.369 0.000 1.119 560 I CB 1.336 38.984 38.000 -0.587 0.000 1.289 560 I HN 0.110 nan 8.210 nan 0.000 0.438 561 Y N 6.021 125.955 120.300 -0.609 0.000 2.361 561 Y HA 0.518 5.068 4.550 -0.000 0.000 0.337 561 Y C -0.635 174.894 175.900 -0.617 0.000 0.965 561 Y CA -0.447 57.318 58.100 -0.559 0.000 1.091 561 Y CB 0.969 39.220 38.460 -0.348 0.000 1.182 561 Y HN 0.496 nan 8.280 nan 0.000 0.450 562 H N 2.666 121.080 119.070 -1.093 0.000 2.651 562 H HA 0.807 5.363 4.556 -0.000 0.000 0.353 562 H C -0.587 174.145 175.328 -0.994 0.000 1.178 562 H CA -0.502 55.003 56.048 -0.906 0.000 1.224 562 H CB 2.090 31.320 29.762 -0.886 0.000 1.702 562 H HN 0.713 nan 8.280 nan 0.000 0.550 563 S N 0.000 115.492 115.700 -0.346 0.000 2.498 563 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 563 S CA 0.000 58.080 58.200 -0.200 0.000 1.107 563 S CB 0.000 63.090 63.200 -0.184 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517