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 1xmg_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAEVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N 0.351 119.954 119.600 0.005 0.000 2.159 3 M HA 0.094 4.574 4.480 -0.000 0.000 0.263 3 M C 1.175 177.478 176.300 0.005 0.000 1.063 3 M CA 1.675 56.978 55.300 0.005 0.000 1.110 3 M CB -0.469 32.134 32.600 0.004 0.000 1.374 3 M HN 0.732 nan 8.290 nan 0.000 0.411 4 L N -0.465 120.761 121.223 0.005 0.000 2.249 4 L HA 0.225 4.564 4.340 -0.000 0.000 0.207 4 L C 1.084 177.957 176.870 0.005 0.000 1.090 4 L CA 0.405 55.248 54.840 0.005 0.000 0.802 4 L CB -0.437 41.625 42.059 0.005 0.000 0.947 4 L HN 0.603 nan 8.230 nan 0.000 0.453 5 G N -0.644 108.159 108.800 0.005 0.000 2.712 5 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.683 5 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.683 5 G C 0.148 175.051 174.900 0.005 0.000 1.320 5 G CA -0.043 45.060 45.100 0.005 0.000 0.847 5 G HN 0.161 nan 8.290 nan 0.000 0.553 6 E N -0.363 119.840 120.200 0.005 0.000 2.251 6 E HA 0.304 4.653 4.350 -0.000 0.000 0.194 6 E C 1.536 178.139 176.600 0.005 0.000 0.964 6 E CA 1.269 57.672 56.400 0.005 0.000 0.868 6 E CB 0.022 29.725 29.700 0.005 0.000 0.828 6 E HN 0.946 nan 8.360 nan 0.000 0.481 7 R N 1.200 121.704 120.500 0.005 0.000 2.421 7 R HA 0.198 4.538 4.340 -0.000 0.000 0.305 7 R C -0.468 175.835 176.300 0.006 0.000 1.039 7 R CA -0.186 55.917 56.100 0.006 0.000 1.003 7 R CB 0.150 30.453 30.300 0.006 0.000 0.959 7 R HN 0.183 nan 8.270 nan 0.000 0.427 8 R N 4.166 124.670 120.500 0.006 0.000 2.254 8 R HA 0.262 4.602 4.340 -0.000 0.000 0.318 8 R C -0.316 175.987 176.300 0.006 0.000 1.031 8 R CA -0.527 55.576 56.100 0.006 0.000 0.905 8 R CB 1.421 31.724 30.300 0.005 0.000 1.050 8 R HN 0.512 nan 8.270 nan 0.000 0.456 9 R N 1.004 121.508 120.500 0.007 0.000 2.407 9 R HA 0.184 4.523 4.340 -0.000 0.000 0.303 9 R C 1.226 177.530 176.300 0.007 0.000 0.981 9 R CA -0.378 55.726 56.100 0.007 0.000 0.905 9 R CB 1.468 31.773 30.300 0.008 0.000 1.099 9 R HN 0.850 nan 8.270 nan 0.000 0.459 10 G N 2.128 110.932 108.800 0.007 0.000 2.462 10 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.220 10 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.220 10 G C 1.056 175.960 174.900 0.007 0.000 1.121 10 G CA 0.453 45.557 45.100 0.007 0.000 0.758 10 G HN 0.429 nan 8.290 nan 0.000 0.559 11 L N 1.209 122.437 121.223 0.008 0.000 2.240 11 L HA 0.154 4.494 4.340 -0.000 0.000 0.211 11 L C 2.638 179.513 176.870 0.008 0.000 1.106 11 L CA 2.324 57.169 54.840 0.008 0.000 0.793 11 L CB -0.050 42.014 42.059 0.009 0.000 0.927 11 L HN 0.292 nan 8.230 nan 0.000 0.446 12 T N -5.395 109.163 114.554 0.007 0.000 2.975 12 T HA 0.099 4.449 4.350 -0.000 0.000 0.257 12 T C 0.693 175.397 174.700 0.006 0.000 1.003 12 T CA -0.262 61.842 62.100 0.007 0.000 0.932 12 T CB -0.316 68.556 68.868 0.007 0.000 1.087 12 T HN 0.254 nan 8.240 nan 0.000 0.512 13 D N 2.965 123.368 120.400 0.006 0.000 2.336 13 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 13 D C -1.625 174.678 176.300 0.005 0.000 1.213 13 D CA -1.840 52.163 54.000 0.005 0.000 0.870 13 D CB 1.886 42.689 40.800 0.005 0.000 1.076 13 D HN -0.034 nan 8.370 nan 0.000 0.483 14 P HA -0.223 nan 4.420 nan 0.000 0.216 14 P C 1.141 178.444 177.300 0.004 0.000 1.167 14 P CA 1.356 64.459 63.100 0.004 0.000 0.914 14 P CB 0.255 31.957 31.700 0.004 0.000 0.793 15 E N -0.969 119.233 120.200 0.004 0.000 2.031 15 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 15 E C 1.924 178.527 176.600 0.004 0.000 0.994 15 E CA 1.492 57.895 56.400 0.004 0.000 0.800 15 E CB -0.474 29.228 29.700 0.004 0.000 0.752 15 E HN 0.100 nan 8.360 nan 0.000 0.447 16 M N 0.310 119.912 119.600 0.004 0.000 2.117 16 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 16 M C 2.425 178.728 176.300 0.005 0.000 1.065 16 M CA 1.545 56.848 55.300 0.004 0.000 1.114 16 M CB -0.127 32.475 32.600 0.005 0.000 1.361 16 M HN 0.220 nan 8.290 nan 0.000 0.408 17 A N -0.127 122.696 122.820 0.005 0.000 1.933 17 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 17 A C 2.031 179.617 177.584 0.005 0.000 1.175 17 A CA 1.903 53.943 52.037 0.005 0.000 0.628 17 A CB -0.570 18.433 19.000 0.005 0.000 0.814 17 A HN 0.387 nan 8.150 nan 0.000 0.444 18 E N 0.030 120.232 120.200 0.004 0.000 2.072 18 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 18 E C 1.903 178.505 176.600 0.004 0.000 0.985 18 E CA 1.356 57.759 56.400 0.004 0.000 0.801 18 E CB -0.502 29.201 29.700 0.003 0.000 0.750 18 E HN 0.249 nan 8.360 nan 0.000 0.452 19 V N 0.730 120.646 119.914 0.004 0.000 2.343 19 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 19 V C 2.386 178.482 176.094 0.004 0.000 1.051 19 V CA 1.730 64.032 62.300 0.003 0.000 1.036 19 V CB -0.405 31.420 31.823 0.003 0.000 0.654 19 V HN 0.290 nan 8.190 nan 0.000 0.451 20 I N -0.516 120.057 120.570 0.004 0.000 2.163 20 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 20 I C 2.306 178.425 176.117 0.004 0.000 1.081 20 I CA 1.590 62.892 61.300 0.004 0.000 1.353 20 I CB -0.343 37.660 38.000 0.005 0.000 1.054 20 I HN 0.249 nan 8.210 nan 0.000 0.407 21 L N 0.658 121.883 121.223 0.004 0.000 2.127 21 L HA -0.236 4.103 4.340 -0.000 0.000 0.211 21 L C 2.601 179.473 176.870 0.003 0.000 1.089 21 L CA 1.347 56.189 54.840 0.004 0.000 0.757 21 L CB -0.635 41.426 42.059 0.004 0.000 0.899 21 L HN 0.275 nan 8.230 nan 0.000 0.434 22 K N 0.702 121.103 120.400 0.003 0.000 2.097 22 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 22 K C 1.975 178.577 176.600 0.002 0.000 1.050 22 K CA 1.248 57.537 56.287 0.003 0.000 0.938 22 K CB -0.017 32.484 32.500 0.002 0.000 0.718 22 K HN 0.269 nan 8.250 nan 0.000 0.442 23 A N 1.049 123.870 122.820 0.003 0.000 2.206 23 A HA 0.144 4.463 4.320 -0.000 0.000 0.211 23 A C 0.711 178.296 177.584 0.002 0.000 1.158 23 A CA 0.024 52.063 52.037 0.002 0.000 0.761 23 A CB -0.234 18.767 19.000 0.003 0.000 0.801 23 A HN 0.205 nan 8.150 nan 0.000 0.473 24 L N 1.711 122.936 121.223 0.003 0.000 2.439 24 L HA 0.214 4.554 4.340 -0.000 0.000 0.269 24 L C -1.534 175.337 176.870 0.002 0.000 1.179 24 L CA -1.577 53.264 54.840 0.003 0.000 0.828 24 L CB 0.190 42.251 42.059 0.003 0.000 1.106 24 L HN 0.243 nan 8.230 nan 0.000 0.467 25 P HA 0.161 nan 4.420 nan 0.000 0.274 25 P C 0.288 177.588 177.300 0.000 0.000 1.246 25 P CA -0.238 62.862 63.100 0.000 0.000 0.795 25 P CB 0.740 32.440 31.700 -0.001 0.000 1.006 26 E N 0.333 120.533 120.200 -0.001 0.000 2.150 26 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 26 E C 1.119 177.718 176.600 -0.001 0.000 0.985 26 E CA 1.363 57.763 56.400 -0.000 0.000 0.814 26 E CB -0.292 29.407 29.700 -0.001 0.000 0.752 26 E HN 0.889 nan 8.360 nan 0.000 0.466 27 A N -0.804 122.015 122.820 -0.002 0.000 2.583 27 A HA 0.650 4.969 4.320 -0.000 0.000 0.289 27 A C -2.837 174.745 177.584 -0.003 0.000 1.151 27 A CA -1.218 50.818 52.037 -0.002 0.000 0.695 27 A CB 0.755 19.753 19.000 -0.003 0.000 1.290 27 A HN 0.111 nan 8.150 nan 0.000 0.419 28 P HA 0.204 nan 4.420 nan 0.000 0.266 28 P C 0.317 177.613 177.300 -0.008 0.000 1.195 28 P CA -0.011 63.086 63.100 -0.005 0.000 0.768 28 P CB 0.336 32.032 31.700 -0.005 0.000 0.838 29 L N 0.810 122.029 121.223 -0.008 0.000 2.610 29 L HA 0.110 4.450 4.340 -0.000 0.000 0.232 29 L C 0.620 177.480 176.870 -0.017 0.000 1.149 29 L CA 0.932 55.766 54.840 -0.010 0.000 0.872 29 L CB -0.329 41.726 42.059 -0.007 0.000 0.992 29 L HN 0.446 nan 8.230 nan 0.000 0.447 30 D N -1.479 118.909 120.400 -0.020 0.000 2.787 30 D HA 0.147 4.787 4.640 -0.000 0.000 0.215 30 D C 0.299 176.578 176.300 -0.035 0.000 1.246 30 D CA -0.110 53.870 54.000 -0.034 0.000 0.798 30 D CB 1.959 42.734 40.800 -0.041 0.000 1.649 30 D HN -0.067 nan 8.370 nan 0.000 0.507 31 G N 1.981 110.755 108.800 -0.044 0.000 2.985 31 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.209 31 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.209 31 G C 0.741 175.610 174.900 -0.052 0.000 1.165 31 G CA -0.160 44.917 45.100 -0.039 0.000 0.776 31 G HN 0.337 nan 8.290 nan 0.000 0.541 32 N N 2.271 120.920 118.700 -0.085 0.000 2.739 32 N HA 0.001 4.740 4.740 -0.000 0.000 0.266 32 N C 0.693 176.166 175.510 -0.062 0.000 1.168 32 N CA -0.474 52.503 53.050 -0.121 0.000 1.055 32 N CB -0.021 38.300 38.487 -0.276 0.000 1.393 32 N HN 0.266 nan 8.380 nan 0.000 0.514 33 N N 0.472 119.160 118.700 -0.020 0.000 2.375 33 N HA -0.009 4.731 4.740 -0.000 0.000 0.220 33 N C -0.466 175.068 175.510 0.039 0.000 1.170 33 N CA -0.085 52.972 53.050 0.012 0.000 0.833 33 N CB -0.304 38.189 38.487 0.009 0.000 1.069 33 N HN 0.319 nan 8.380 nan 0.000 0.479 34 K N 1.132 121.573 120.400 0.068 0.000 2.404 34 K HA 0.321 4.641 4.320 -0.000 0.000 0.257 34 K C 0.036 176.754 176.600 0.197 0.000 1.026 34 K CA -0.787 55.565 56.287 0.108 0.000 0.951 34 K CB 0.685 33.248 32.500 0.106 0.000 1.203 34 K HN 0.323 nan 8.250 nan 0.000 0.446 35 M N 2.037 121.707 119.600 0.118 0.000 2.238 35 M HA 0.333 4.813 4.480 -0.000 0.000 0.350 35 M C 1.067 177.372 176.300 0.009 0.000 1.321 35 M CA 2.216 57.581 55.300 0.109 0.000 1.097 35 M CB -0.364 32.260 32.600 0.039 0.000 1.713 35 M HN 1.453 nan 8.290 nan 0.000 0.455 36 G N 5.520 114.275 108.800 -0.076 0.000 2.136 36 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.242 36 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.242 36 G C 0.051 174.633 174.900 -0.530 0.000 0.989 36 G CA 0.683 45.488 45.100 -0.491 0.000 0.682 36 G HN 1.028 nan 8.290 nan 0.000 0.522 37 Y N -0.346 119.899 120.300 -0.092 0.000 2.315 37 Y HA 0.058 4.608 4.550 -0.000 0.000 0.288 37 Y C 2.146 178.041 175.900 -0.008 0.000 1.154 37 Y CA 1.417 59.506 58.100 -0.019 0.000 1.229 37 Y CB -0.917 37.584 38.460 0.068 0.000 0.980 37 Y HN 0.620 nan 8.280 nan 0.000 0.540 38 F N -0.394 119.143 119.950 -0.689 0.000 2.811 38 F HA 0.376 4.903 4.527 -0.000 0.000 0.301 38 F C 0.107 175.813 175.800 -0.158 0.000 1.151 38 F CA -1.011 56.755 58.000 -0.391 0.000 1.412 38 F CB -0.935 37.715 39.000 -0.583 0.000 1.113 38 F HN -0.180 nan 8.300 nan 0.000 0.579 39 V N 1.853 121.407 119.914 -0.599 0.000 2.488 39 V HA 0.067 4.187 4.120 -0.000 0.000 0.277 39 V C 0.505 176.515 176.094 -0.140 0.000 1.046 39 V CA -0.456 61.653 62.300 -0.319 0.000 0.986 39 V CB 0.802 32.374 31.823 -0.418 0.000 0.989 39 V HN 0.239 nan 8.190 nan 0.000 0.475 40 T N 8.522 123.040 114.554 -0.059 0.000 2.761 40 T HA 0.158 4.508 4.350 -0.000 0.000 0.287 40 T C -2.158 172.488 174.700 -0.091 0.000 0.931 40 T CA -0.421 61.651 62.100 -0.046 0.000 1.164 40 T CB 0.248 69.103 68.868 -0.020 0.000 0.876 40 T HN 0.508 nan 8.240 nan 0.000 0.534 41 P HA 0.200 nan 4.420 nan 0.000 0.267 41 P C 0.668 177.874 177.300 -0.156 0.000 1.205 41 P CA -0.452 62.604 63.100 -0.073 0.000 0.765 41 P CB 0.730 32.432 31.700 0.004 0.000 0.828 42 R N 3.856 124.158 120.500 -0.329 0.000 2.090 42 R HA 0.020 4.360 4.340 -0.000 0.000 0.228 42 R C 0.292 176.213 176.300 -0.631 0.000 1.110 42 R CA 1.404 57.113 56.100 -0.652 0.000 0.973 42 R CB -0.074 29.445 30.300 -1.303 0.000 0.869 42 R HN 0.501 nan 8.270 nan 0.000 0.440 43 W N -0.630 120.687 121.300 0.027 0.000 2.848 43 W HA 0.359 5.019 4.660 -0.000 0.000 0.396 43 W C 1.726 178.260 176.519 0.024 0.000 1.553 43 W CA -0.321 57.042 57.345 0.030 0.000 1.488 43 W CB -0.260 29.223 29.460 0.037 0.000 1.732 43 W HN 0.028 nan 8.180 nan 0.000 0.681 44 K N 0.785 121.357 120.400 0.287 0.000 2.015 44 K HA -0.118 4.202 4.320 -0.000 0.000 0.220 44 K C 1.257 177.936 176.600 0.132 0.000 1.055 44 K CA 2.599 58.982 56.287 0.160 0.000 0.951 44 K CB -1.260 31.318 32.500 0.129 0.000 0.725 44 K HN 0.529 nan 8.250 nan 0.000 0.449 45 R N -0.776 119.813 120.500 0.149 0.000 2.778 45 R HA 0.739 5.079 4.340 -0.000 0.000 0.277 45 R C -0.190 176.194 176.300 0.139 0.000 0.977 45 R CA -0.280 55.888 56.100 0.113 0.000 0.950 45 R CB 0.551 30.901 30.300 0.084 0.000 1.165 45 R HN 0.808 nan 8.270 nan 0.000 0.474 46 L N 1.710 122.987 121.223 0.091 0.000 2.525 46 L HA 0.325 4.665 4.340 -0.000 0.000 0.278 46 L C 0.878 177.807 176.870 0.098 0.000 1.218 46 L CA 0.924 55.808 54.840 0.074 0.000 0.878 46 L CB 0.948 43.013 42.059 0.011 0.000 1.127 46 L HN 0.999 nan 8.230 nan 0.000 0.492 47 T N 0.147 114.785 114.554 0.140 0.000 2.943 47 T HA 0.298 4.647 4.350 -0.000 0.000 0.284 47 T C 0.791 175.527 174.700 0.060 0.000 1.015 47 T CA -0.249 61.938 62.100 0.145 0.000 1.042 47 T CB 1.149 70.179 68.868 0.270 0.000 1.055 47 T HN 0.765 nan 8.240 nan 0.000 0.500 48 E N -0.055 120.176 120.200 0.051 0.000 2.118 48 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 48 E C 1.525 178.018 176.600 -0.177 0.000 0.992 48 E CA 1.234 57.592 56.400 -0.070 0.000 0.804 48 E CB -0.279 29.417 29.700 -0.007 0.000 0.741 48 E HN 0.773 nan 8.360 nan 0.000 0.458 49 Y N 1.563 121.806 120.300 -0.095 0.000 2.128 49 Y HA -0.225 4.324 4.550 -0.000 0.000 0.284 49 Y C 1.718 177.577 175.900 -0.068 0.000 1.154 49 Y CA 2.225 60.302 58.100 -0.039 0.000 1.149 49 Y CB -0.268 38.306 38.460 0.190 0.000 0.976 49 Y HN 0.064 nan 8.280 nan 0.000 0.505 50 E N 0.098 120.102 120.200 -0.327 0.000 2.072 50 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 50 E C 2.427 178.809 176.600 -0.363 0.000 0.982 50 E CA 0.921 57.054 56.400 -0.445 0.000 0.803 50 E CB -0.352 29.224 29.700 -0.207 0.000 0.755 50 E HN 0.559 nan 8.360 nan 0.000 0.453 51 A N 1.299 123.958 122.820 -0.268 0.000 1.877 51 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 51 A C 2.159 179.580 177.584 -0.271 0.000 1.186 51 A CA 1.186 53.071 52.037 -0.253 0.000 0.620 51 A CB -0.685 18.202 19.000 -0.187 0.000 0.822 51 A HN 0.149 nan 8.150 nan 0.000 0.443 52 L N -0.824 120.196 121.223 -0.338 0.000 2.465 52 L HA -0.056 4.283 4.340 -0.000 0.000 0.224 52 L C 2.165 178.884 176.870 -0.252 0.000 1.145 52 L CA 1.274 55.912 54.840 -0.337 0.000 0.834 52 L CB -0.365 41.341 42.059 -0.587 0.000 0.944 52 L HN 0.386 nan 8.230 nan 0.000 0.451 53 T N -1.866 112.508 114.554 -0.299 0.000 3.114 53 T HA 0.118 4.468 4.350 -0.000 0.000 0.240 53 T C 0.744 175.301 174.700 -0.240 0.000 0.983 53 T CA -0.187 61.759 62.100 -0.257 0.000 1.151 53 T CB 0.215 68.873 68.868 -0.350 0.000 0.974 53 T HN -0.147 nan 8.240 nan 0.000 0.442 54 V N 3.373 123.086 119.914 -0.335 0.000 2.557 54 V HA 0.026 4.146 4.120 -0.000 0.000 0.301 54 V C 0.266 176.163 176.094 -0.328 0.000 1.026 54 V CA 0.416 62.472 62.300 -0.407 0.000 1.137 54 V CB -1.172 30.303 31.823 -0.580 0.000 0.917 54 V HN 0.667 nan 8.190 nan 0.000 0.484 55 Y N 1.273 121.481 120.300 -0.153 0.000 4.912 55 Y HA -0.284 4.265 4.550 -0.000 0.000 0.252 55 Y C 1.657 177.515 175.900 -0.071 0.000 0.965 55 Y CA 0.598 58.554 58.100 -0.242 0.000 1.978 55 Y CB -2.183 36.136 38.460 -0.235 0.000 1.477 55 Y HN 0.674 nan 8.280 nan 0.000 0.606 56 A N -0.068 122.788 122.820 0.060 0.000 1.969 56 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 56 A C 1.356 178.974 177.584 0.056 0.000 1.169 56 A CA 1.223 53.282 52.037 0.037 0.000 0.635 56 A CB -0.183 18.808 19.000 -0.015 0.000 0.810 56 A HN 0.519 nan 8.150 nan 0.000 0.445 57 Q N 1.042 120.886 119.800 0.074 0.000 2.296 57 Q HA 0.168 4.508 4.340 -0.000 0.000 0.263 57 Q C -2.080 174.010 176.000 0.149 0.000 1.026 57 Q CA -1.983 53.822 55.803 0.002 0.000 0.912 57 Q CB 0.804 29.416 28.738 -0.211 0.000 1.198 57 Q HN 0.240 nan 8.270 nan 0.000 0.407 58 P HA -0.034 nan 4.420 nan 0.000 0.277 58 P C -0.930 176.525 177.300 0.258 0.000 1.617 58 P CA -0.000 63.237 63.100 0.229 0.000 0.829 58 P CB -0.101 31.770 31.700 0.285 0.000 1.774 59 N N 1.009 119.853 118.700 0.242 0.000 2.492 59 N HA 0.219 4.959 4.740 -0.000 0.000 0.260 59 N C 0.633 176.060 175.510 -0.139 0.000 1.215 59 N CA 0.118 53.229 53.050 0.103 0.000 0.923 59 N CB 0.632 39.225 38.487 0.176 0.000 1.092 59 N HN 0.191 nan 8.380 nan 0.000 0.448 60 A N 0.934 123.468 122.820 -0.477 0.000 2.246 60 A HA 0.182 4.501 4.320 -0.000 0.000 0.291 60 A C 0.950 178.376 177.584 -0.264 0.000 1.103 60 A CA -0.431 51.376 52.037 -0.383 0.000 0.844 60 A CB 0.208 18.935 19.000 -0.455 0.000 1.136 60 A HN 0.743 nan 8.150 nan 0.000 0.500 61 D N -0.231 120.158 120.400 -0.019 0.000 2.265 61 D HA -0.212 4.428 4.640 -0.000 0.000 0.208 61 D C 1.338 177.729 176.300 0.152 0.000 0.977 61 D CA 1.538 55.590 54.000 0.087 0.000 0.871 61 D CB -0.463 40.422 40.800 0.143 0.000 0.925 61 D HN 0.794 nan 8.370 nan 0.000 0.485 62 W N 0.623 121.980 121.300 0.095 0.000 2.961 62 W HA 0.261 4.921 4.660 -0.000 0.000 0.240 62 W C -0.101 176.515 176.519 0.161 0.000 1.305 62 W CA -0.574 56.836 57.345 0.109 0.000 1.465 62 W CB -0.694 28.814 29.460 0.079 0.000 1.135 62 W HN -0.098 nan 8.180 nan 0.000 0.688 63 I N 2.015 122.564 120.570 -0.034 0.000 2.405 63 I HA 0.346 4.516 4.170 -0.000 0.000 0.280 63 I C 0.720 176.969 176.117 0.220 0.000 1.027 63 I CA -1.086 60.259 61.300 0.075 0.000 1.161 63 I CB 1.028 38.957 38.000 -0.118 0.000 1.300 63 I HN -0.168 nan 8.210 nan 0.000 0.463 64 A N 4.827 127.820 122.820 0.289 0.000 2.570 64 A HA 0.186 4.506 4.320 -0.000 0.000 0.274 64 A C 1.447 179.216 177.584 0.309 0.000 0.943 64 A CA 1.346 53.522 52.037 0.231 0.000 0.983 64 A CB -0.666 18.370 19.000 0.061 0.000 0.802 64 A HN 1.360 nan 8.150 nan 0.000 0.456 65 G N 1.716 110.696 108.800 0.299 0.000 2.194 65 G HA2 0.051 4.011 3.960 -0.000 0.000 0.236 65 G HA3 0.051 4.011 3.960 -0.000 0.000 0.236 65 G C 1.052 176.232 174.900 0.467 0.000 0.987 65 G CA 0.401 45.763 45.100 0.437 0.000 0.635 65 G HN 2.227 nan 8.290 nan 0.000 0.520 66 G N -0.288 108.748 108.800 0.393 0.000 2.441 66 G HA2 0.518 4.478 3.960 -0.000 0.000 0.243 66 G HA3 0.518 4.478 3.960 -0.000 0.000 0.243 66 G C 1.010 175.932 174.900 0.036 0.000 1.281 66 G CA -0.127 45.116 45.100 0.239 0.000 0.854 66 G HN 0.583 nan 8.290 nan 0.000 0.560 67 L N 0.878 122.046 121.223 -0.091 0.000 2.616 67 L HA 0.192 4.532 4.340 -0.000 0.000 0.229 67 L C 0.946 177.767 176.870 -0.081 0.000 1.110 67 L CA -0.171 54.574 54.840 -0.158 0.000 0.884 67 L CB -0.040 41.790 42.059 -0.381 0.000 1.115 67 L HN 0.422 nan 8.230 nan 0.000 0.481 68 D N 0.136 120.491 120.400 -0.075 0.000 2.478 68 D HA 0.171 4.811 4.640 -0.000 0.000 0.269 68 D C -0.784 175.546 176.300 0.051 0.000 1.232 68 D CA -0.263 53.688 54.000 -0.083 0.000 1.059 68 D CB 1.330 42.009 40.800 -0.203 0.000 1.104 68 D HN 0.017 nan 8.370 nan 0.000 0.566 69 W N -1.094 120.170 121.300 -0.059 0.000 3.029 69 W HA 0.519 5.179 4.660 -0.000 0.000 0.339 69 W C -0.219 176.310 176.519 0.018 0.000 1.198 69 W CA -0.839 56.508 57.345 0.003 0.000 1.148 69 W CB 0.132 29.593 29.460 0.002 0.000 1.451 69 W HN 0.768 nan 8.180 nan 0.000 0.564 70 G N 1.480 110.557 108.800 0.460 0.000 2.758 70 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 70 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 70 G C -0.833 174.160 174.900 0.155 0.000 1.389 70 G CA -0.189 45.069 45.100 0.263 0.000 0.845 70 G HN 0.826 nan 8.290 nan 0.000 0.572 71 D N -0.661 119.776 120.400 0.063 0.000 2.384 71 D HA 0.400 5.040 4.640 -0.000 0.000 0.244 71 D C 0.746 177.031 176.300 -0.026 0.000 1.251 71 D CA -0.249 53.773 54.000 0.036 0.000 0.961 71 D CB 0.334 41.137 40.800 0.005 0.000 1.116 71 D HN 0.426 nan 8.370 nan 0.000 0.484 72 W N -0.580 120.879 121.300 0.264 0.000 2.093 72 W HA 0.090 4.749 4.660 -0.000 0.000 0.352 72 W C 2.081 178.628 176.519 0.047 0.000 1.294 72 W CA -0.092 57.339 57.345 0.143 0.000 1.290 72 W CB 0.410 29.957 29.460 0.145 0.000 1.149 72 W HN 0.397 nan 8.180 nan 0.000 0.606 73 T N -1.893 112.826 114.554 0.275 0.000 2.942 73 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 73 T C 0.426 175.171 174.700 0.075 0.000 1.062 73 T CA 0.718 62.887 62.100 0.115 0.000 1.139 73 T CB 0.060 68.967 68.868 0.066 0.000 0.883 73 T HN 0.466 nan 8.240 nan 0.000 0.468 74 Q N 0.272 120.111 119.800 0.065 0.000 2.263 74 Q HA 0.452 4.792 4.340 -0.000 0.000 0.266 74 Q C -1.604 174.358 176.000 -0.063 0.000 1.002 74 Q CA -0.785 55.002 55.803 -0.026 0.000 0.790 74 Q CB 1.725 30.409 28.738 -0.091 0.000 1.272 74 Q HN 0.304 nan 8.270 nan 0.000 0.435 75 K N 1.925 122.300 120.400 -0.042 0.000 2.303 75 K HA 0.489 4.809 4.320 -0.000 0.000 0.233 75 K C -0.650 175.894 176.600 -0.094 0.000 1.046 75 K CA -0.774 55.503 56.287 -0.016 0.000 0.895 75 K CB 0.888 33.480 32.500 0.154 0.000 1.220 75 K HN 0.307 nan 8.250 nan 0.000 0.470 76 F N 1.137 121.050 119.950 -0.063 0.000 2.444 76 F HA 0.064 4.590 4.527 -0.000 0.000 0.331 76 F C 1.397 177.176 175.800 -0.036 0.000 1.167 76 F CA -0.089 57.889 58.000 -0.036 0.000 1.262 76 F CB 0.174 39.172 39.000 -0.003 0.000 1.196 76 F HN 0.241 nan 8.300 nan 0.000 0.583 77 H N 0.952 120.131 119.070 0.181 0.000 3.001 77 H HA 0.169 4.725 4.556 -0.000 0.000 0.334 77 H C 1.168 176.560 175.328 0.106 0.000 1.034 77 H CA 1.486 57.596 56.048 0.103 0.000 1.420 77 H CB 0.365 30.171 29.762 0.074 0.000 1.405 77 H HN 0.861 nan 8.280 nan 0.000 0.593 78 G N 1.992 110.881 108.800 0.149 0.000 2.308 78 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.221 78 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.221 78 G C 0.978 175.926 174.900 0.081 0.000 1.032 78 G CA 0.325 45.487 45.100 0.104 0.000 0.623 78 G HN 1.325 nan 8.290 nan 0.000 0.506 79 G N -0.919 107.943 108.800 0.103 0.000 2.255 79 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.196 79 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.196 79 G C 0.328 175.314 174.900 0.144 0.000 0.998 79 G CA 0.952 46.112 45.100 0.099 0.000 0.656 79 G HN 1.007 nan 8.290 nan 0.000 0.490 80 R N 2.189 122.777 120.500 0.147 0.000 2.504 80 R HA 0.179 4.519 4.340 -0.000 0.000 0.291 80 R C -2.063 174.423 176.300 0.311 0.000 0.974 80 R CA -0.520 55.655 56.100 0.126 0.000 1.077 80 R CB 0.153 30.373 30.300 -0.132 0.000 0.926 80 R HN 0.272 nan 8.270 nan 0.000 0.407 81 P HA 0.047 nan 4.420 nan 0.000 0.274 81 P C 0.133 177.550 177.300 0.194 0.000 1.231 81 P CA -0.165 63.201 63.100 0.443 0.000 0.790 81 P CB 0.689 32.858 31.700 0.782 0.000 0.951 82 S N 0.522 116.016 115.700 -0.342 0.000 2.374 82 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 82 S C 0.466 174.597 174.600 -0.782 0.000 1.037 82 S CA 1.145 58.871 58.200 -0.789 0.000 1.024 82 S CB -0.335 61.900 63.200 -1.607 0.000 0.861 82 S HN 0.563 nan 8.310 nan 0.000 0.456 83 W N -0.271 120.791 121.300 -0.396 0.000 3.127 83 W HA 0.613 5.272 4.660 -0.000 0.000 0.330 83 W C 0.086 176.726 176.519 0.202 0.000 1.187 83 W CA -0.862 56.412 57.345 -0.119 0.000 1.198 83 W CB 1.592 30.939 29.460 -0.188 0.000 1.408 83 W HN 0.179 nan 8.180 nan 0.000 0.529 84 G N 1.200 110.239 108.800 0.399 0.000 2.601 84 G HA2 0.111 4.070 3.960 -0.000 0.000 0.291 84 G HA3 0.111 4.070 3.960 -0.000 0.000 0.291 84 G C 0.139 175.239 174.900 0.333 0.000 1.456 84 G CA -0.653 44.714 45.100 0.445 0.000 0.804 84 G HN 0.352 nan 8.290 nan 0.000 0.499 85 N N 0.315 119.238 118.700 0.372 0.000 2.289 85 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 85 N C 1.912 177.587 175.510 0.277 0.000 1.016 85 N CA 1.540 54.784 53.050 0.324 0.000 0.872 85 N CB 0.075 38.756 38.487 0.323 0.000 0.973 85 N HN 0.884 nan 8.380 nan 0.000 0.433 86 E N 0.837 121.191 120.200 0.256 0.000 2.463 86 E HA -0.103 4.247 4.350 -0.000 0.000 0.201 86 E C 0.958 177.675 176.600 0.195 0.000 1.045 86 E CA 1.141 57.660 56.400 0.199 0.000 0.872 86 E CB -0.469 29.330 29.700 0.165 0.000 0.797 86 E HN 0.340 nan 8.360 nan 0.000 0.538 87 T N -2.448 112.255 114.554 0.249 0.000 3.107 87 T HA 0.069 4.419 4.350 -0.000 0.000 0.249 87 T C 0.498 175.371 174.700 0.288 0.000 1.096 87 T CA 0.310 62.586 62.100 0.293 0.000 1.012 87 T CB 0.626 69.712 68.868 0.363 0.000 0.977 87 T HN 0.087 nan 8.240 nan 0.000 0.527 88 T N -0.030 114.647 114.554 0.205 0.000 2.942 88 T HA 0.291 4.640 4.350 -0.000 0.000 0.327 88 T C -0.121 174.698 174.700 0.198 0.000 1.360 88 T CA -0.597 61.550 62.100 0.078 0.000 1.055 88 T CB 1.889 70.579 68.868 -0.297 0.000 1.261 88 T HN -0.086 nan 8.240 nan 0.000 0.485 89 E N 2.029 122.389 120.200 0.266 0.000 2.216 89 E HA 0.119 4.468 4.350 -0.000 0.000 0.192 89 E C 0.717 177.495 176.600 0.297 0.000 0.988 89 E CA 0.377 56.949 56.400 0.286 0.000 0.834 89 E CB 0.063 29.939 29.700 0.294 0.000 0.772 89 E HN 0.562 nan 8.360 nan 0.000 0.479 90 L N 2.083 123.456 121.223 0.250 0.000 2.439 90 L HA 0.126 4.466 4.340 -0.000 0.000 0.269 90 L C 0.786 177.799 176.870 0.238 0.000 1.179 90 L CA 0.175 55.151 54.840 0.228 0.000 0.828 90 L CB 0.323 42.508 42.059 0.209 0.000 1.106 90 L HN -0.166 nan 8.230 nan 0.000 0.467 91 R N 0.973 121.469 120.500 -0.005 0.000 2.854 91 R HA 0.711 5.050 4.340 -0.000 0.000 0.271 91 R C -0.641 175.173 176.300 -0.810 0.000 0.994 91 R CA -0.607 55.181 56.100 -0.520 0.000 0.945 91 R CB 2.260 31.931 30.300 -1.048 0.000 1.194 91 R HN 0.654 nan 8.270 nan 0.000 0.476 92 T N -1.389 112.574 114.554 -0.985 0.000 2.769 92 T HA 0.180 4.530 4.350 -0.000 0.000 0.306 92 T C 0.525 175.048 174.700 -0.295 0.000 1.400 92 T CA -0.374 61.368 62.100 -0.596 0.000 1.007 92 T CB 1.308 69.624 68.868 -0.919 0.000 1.392 92 T HN 0.321 nan 8.240 nan 0.000 0.500 93 V N -0.454 119.459 119.914 -0.002 0.000 3.306 93 V HA 0.421 4.541 4.120 -0.000 0.000 0.264 93 V C 0.298 176.395 176.094 0.005 0.000 1.149 93 V CA 1.191 63.543 62.300 0.086 0.000 1.143 93 V CB -0.301 31.589 31.823 0.112 0.000 0.767 93 V HN 0.772 nan 8.190 nan 0.000 0.476 94 D N -1.603 118.731 120.400 -0.110 0.000 2.400 94 D HA 0.147 4.787 4.640 -0.000 0.000 0.197 94 D C -0.394 175.863 176.300 -0.072 0.000 1.295 94 D CA -0.494 53.510 54.000 0.006 0.000 0.878 94 D CB 0.314 41.177 40.800 0.106 0.000 1.659 94 D HN 0.173 nan 8.370 nan 0.000 0.546 95 W N 2.360 123.650 121.300 -0.016 0.000 2.825 95 W HA 0.083 4.742 4.660 -0.000 0.000 0.243 95 W C 1.400 177.717 176.519 -0.338 0.000 1.293 95 W CA -0.077 57.151 57.345 -0.196 0.000 1.403 95 W CB 0.024 29.287 29.460 -0.328 0.000 1.134 95 W HN 0.368 nan 8.180 nan 0.000 0.666 96 F N 0.093 120.099 119.950 0.094 0.000 2.693 96 F HA 0.171 4.697 4.527 -0.000 0.000 0.303 96 F C 2.169 177.909 175.800 -0.100 0.000 1.097 96 F CA 0.825 58.778 58.000 -0.078 0.000 1.330 96 F CB -1.013 37.815 39.000 -0.286 0.000 1.067 96 F HN -0.151 nan 8.300 nan 0.000 0.565 97 K N -0.030 120.430 120.400 0.100 0.000 2.155 97 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 97 K C 0.898 177.517 176.600 0.032 0.000 1.052 97 K CA 0.867 57.174 56.287 0.033 0.000 0.948 97 K CB -1.217 31.293 32.500 0.017 0.000 0.728 97 K HN 0.518 nan 8.250 nan 0.000 0.448 98 H N 0.867 119.929 119.070 -0.015 0.000 3.016 98 H HA 0.095 4.651 4.556 -0.000 0.000 0.345 98 H C -0.688 174.654 175.328 0.023 0.000 1.066 98 H CA 0.297 56.349 56.048 0.006 0.000 1.390 98 H CB 0.460 30.236 29.762 0.023 0.000 1.344 98 H HN 0.196 nan 8.280 nan 0.000 0.605 99 R N 3.326 123.483 120.500 -0.572 0.000 2.522 99 R HA 0.054 4.394 4.340 -0.000 0.000 0.283 99 R C -1.292 174.826 176.300 -0.303 0.000 1.074 99 R CA -0.872 55.057 56.100 -0.285 0.000 0.925 99 R CB 1.318 31.520 30.300 -0.163 0.000 1.205 99 R HN 0.738 nan 8.270 nan 0.000 0.436 100 D N 4.057 124.393 120.400 -0.106 0.000 2.358 100 D HA 0.120 4.760 4.640 -0.000 0.000 0.258 100 D C -1.483 174.875 176.300 0.096 0.000 1.223 100 D CA -1.867 52.128 54.000 -0.009 0.000 0.886 100 D CB 1.321 42.075 40.800 -0.075 0.000 1.120 100 D HN 0.111 nan 8.370 nan 0.000 0.482 101 P HA -0.079 nan 4.420 nan 0.000 0.221 101 P C 1.069 178.378 177.300 0.015 0.000 1.145 101 P CA 0.885 64.123 63.100 0.230 0.000 0.795 101 P CB 0.183 32.003 31.700 0.201 0.000 0.775 102 L N -1.828 119.381 121.223 -0.023 0.000 2.591 102 L HA 0.169 4.509 4.340 -0.000 0.000 0.228 102 L C 0.628 177.372 176.870 -0.209 0.000 1.133 102 L CA 0.052 54.840 54.840 -0.086 0.000 0.880 102 L CB -0.544 41.511 42.059 -0.007 0.000 1.033 102 L HN -0.132 nan 8.230 nan 0.000 0.450 103 R N 0.439 120.697 120.500 -0.403 0.000 3.516 103 R HA -0.188 4.152 4.340 -0.000 0.000 0.271 103 R C -0.303 175.591 176.300 -0.678 0.000 1.098 103 R CA 0.371 55.917 56.100 -0.924 0.000 0.732 103 R CB -1.914 28.172 30.300 -0.356 0.000 1.152 103 R HN 0.391 nan 8.270 nan 0.000 0.455 104 R N 1.842 122.103 120.500 -0.399 0.000 2.248 104 R HA 0.108 4.448 4.340 -0.000 0.000 0.337 104 R C 0.672 177.216 176.300 0.406 0.000 1.085 104 R CA -0.141 55.986 56.100 0.046 0.000 0.934 104 R CB 0.355 30.757 30.300 0.170 0.000 1.034 104 R HN 0.282 nan 8.270 nan 0.000 0.465 105 W N 2.531 124.017 121.300 0.311 0.000 2.568 105 W HA 0.215 4.875 4.660 -0.000 0.000 0.396 105 W C 1.165 177.933 176.519 0.414 0.000 1.554 105 W CA -0.899 56.689 57.345 0.405 0.000 1.605 105 W CB -0.351 29.313 29.460 0.340 0.000 1.543 105 W HN 0.490 nan 8.180 nan 0.000 0.692 106 H N 0.894 120.252 119.070 0.480 0.000 2.319 106 H HA -0.179 4.377 4.556 -0.000 0.000 0.297 106 H C 2.095 177.301 175.328 -0.203 0.000 1.097 106 H CA 3.130 59.306 56.048 0.213 0.000 1.285 106 H CB -0.389 29.521 29.762 0.247 0.000 1.368 106 H HN 0.530 nan 8.280 nan 0.000 0.495 107 A N 1.340 123.818 122.820 -0.570 0.000 1.851 107 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 107 A C -0.052 177.172 177.584 -0.601 0.000 1.195 107 A CA 1.763 53.373 52.037 -0.712 0.000 0.622 107 A CB -1.507 16.750 19.000 -1.239 0.000 0.831 107 A HN 0.418 nan 8.150 nan 0.000 0.444 108 P HA -0.176 nan 4.420 nan 0.000 0.216 108 P C 1.415 178.534 177.300 -0.301 0.000 1.150 108 P CA 1.295 64.150 63.100 -0.407 0.000 0.837 108 P CB -0.174 31.326 31.700 -0.335 0.000 0.786 109 Y N 1.150 121.158 120.300 -0.486 0.000 2.089 109 Y HA -0.207 4.343 4.550 -0.000 0.000 0.282 109 Y C 2.061 177.656 175.900 -0.508 0.000 1.139 109 Y CA 1.662 59.399 58.100 -0.604 0.000 1.123 109 Y CB -1.102 36.675 38.460 -1.139 0.000 0.980 109 Y HN -0.184 nan 8.280 nan 0.000 0.493 110 V N -0.748 118.839 119.914 -0.546 0.000 2.809 110 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 110 V C 2.201 178.118 176.094 -0.295 0.000 1.080 110 V CA 2.011 64.038 62.300 -0.454 0.000 1.102 110 V CB -0.880 30.767 31.823 -0.293 0.000 0.705 110 V HN 0.396 nan 8.190 nan 0.000 0.475 111 K N 0.650 120.891 120.400 -0.265 0.000 2.001 111 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 111 K C 1.865 178.369 176.600 -0.159 0.000 1.048 111 K CA 2.052 58.235 56.287 -0.174 0.000 0.932 111 K CB -0.280 32.121 32.500 -0.166 0.000 0.715 111 K HN 0.476 nan 8.250 nan 0.000 0.437 112 D N 0.670 120.945 120.400 -0.208 0.000 2.117 112 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 112 D C 1.774 177.980 176.300 -0.156 0.000 0.987 112 D CA 1.140 55.043 54.000 -0.162 0.000 0.829 112 D CB -0.045 40.652 40.800 -0.173 0.000 0.961 112 D HN 0.258 nan 8.370 nan 0.000 0.460 113 K N 0.486 120.708 120.400 -0.296 0.000 2.097 113 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 113 K C 1.985 178.557 176.600 -0.046 0.000 1.050 113 K CA 1.132 57.275 56.287 -0.240 0.000 0.938 113 K CB -0.027 32.190 32.500 -0.473 0.000 0.718 113 K HN 0.040 nan 8.250 nan 0.000 0.442 114 A N 1.423 124.214 122.820 -0.049 0.000 1.933 114 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 114 A C 1.797 179.456 177.584 0.125 0.000 1.175 114 A CA 1.704 53.791 52.037 0.085 0.000 0.628 114 A CB -0.452 18.569 19.000 0.035 0.000 0.814 114 A HN 0.477 nan 8.150 nan 0.000 0.444 115 E N -0.237 119.995 120.200 0.053 0.000 2.051 115 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 115 E C 1.987 178.674 176.600 0.144 0.000 0.991 115 E CA 1.471 57.909 56.400 0.063 0.000 0.799 115 E CB -0.258 29.446 29.700 0.007 0.000 0.748 115 E HN 0.743 nan 8.360 nan 0.000 0.449 116 E N 0.434 120.726 120.200 0.153 0.000 2.118 116 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 116 E C 1.655 178.465 176.600 0.351 0.000 0.992 116 E CA 0.998 57.536 56.400 0.231 0.000 0.804 116 E CB -0.212 29.601 29.700 0.188 0.000 0.741 116 E HN 0.434 nan 8.360 nan 0.000 0.458 117 W N 1.518 122.862 121.300 0.073 0.000 2.354 117 W HA -0.198 4.462 4.660 -0.000 0.000 0.315 117 W C 1.956 178.522 176.519 0.080 0.000 1.206 117 W CA 0.758 58.144 57.345 0.069 0.000 1.290 117 W CB 0.046 29.524 29.460 0.029 0.000 1.152 117 W HN -0.042 nan 8.180 nan 0.000 0.489 118 R N -0.615 119.909 120.500 0.039 0.000 2.096 118 R HA -0.227 4.113 4.340 -0.000 0.000 0.235 118 R C 2.095 178.387 176.300 -0.013 0.000 1.127 118 R CA 1.665 57.680 56.100 -0.142 0.000 0.968 118 R CB -1.272 29.000 30.300 -0.048 0.000 0.861 118 R HN 0.324 nan 8.270 nan 0.000 0.440 119 Y N 2.129 122.429 120.300 0.001 0.000 2.200 119 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 119 Y C 2.195 178.153 175.900 0.097 0.000 1.137 119 Y CA 1.396 59.526 58.100 0.050 0.000 1.163 119 Y CB -0.567 37.943 38.460 0.084 0.000 0.988 119 Y HN -0.101 nan 8.280 nan 0.000 0.518 120 T N 0.505 115.075 114.554 0.028 0.000 2.665 120 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 120 T C 1.761 176.335 174.700 -0.209 0.000 1.035 120 T CA 1.784 63.880 62.100 -0.007 0.000 1.151 120 T CB -0.553 68.517 68.868 0.337 0.000 0.862 120 T HN 0.535 nan 8.240 nan 0.000 0.438 121 D N 0.369 120.595 120.400 -0.290 0.000 2.123 121 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 121 D C 2.404 178.544 176.300 -0.267 0.000 0.992 121 D CA 1.085 54.869 54.000 -0.360 0.000 0.833 121 D CB 0.021 40.510 40.800 -0.518 0.000 0.954 121 D HN 0.224 nan 8.370 nan 0.000 0.455 122 R N -0.744 119.633 120.500 -0.204 0.000 2.073 122 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 122 R C 2.332 178.509 176.300 -0.205 0.000 1.134 122 R CA 1.241 57.262 56.100 -0.133 0.000 0.952 122 R CB -0.574 29.732 30.300 0.011 0.000 0.850 122 R HN 0.206 nan 8.270 nan 0.000 0.433 123 F N 1.022 120.647 119.950 -0.542 0.000 2.069 123 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 123 F C 1.625 177.093 175.800 -0.554 0.000 1.113 123 F CA 1.554 59.139 58.000 -0.692 0.000 1.214 123 F CB -0.418 37.772 39.000 -1.350 0.000 0.978 123 F HN -0.048 nan 8.300 nan 0.000 0.474 124 L N -0.042 120.686 121.223 -0.824 0.000 2.079 124 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 124 L C 2.557 179.199 176.870 -0.382 0.000 1.081 124 L CA 1.600 55.885 54.840 -0.925 0.000 0.752 124 L CB -0.818 40.723 42.059 -0.863 0.000 0.896 124 L HN 0.302 nan 8.230 nan 0.000 0.433 125 Q N -0.578 119.070 119.800 -0.253 0.000 2.123 125 Q HA -0.118 4.222 4.340 -0.000 0.000 0.199 125 Q C 2.317 178.249 176.000 -0.112 0.000 0.966 125 Q CA 1.351 57.091 55.803 -0.105 0.000 0.845 125 Q CB -0.293 28.388 28.738 -0.095 0.000 0.907 125 Q HN 0.605 nan 8.270 nan 0.000 0.439 126 G N -0.146 108.546 108.800 -0.181 0.000 2.408 126 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 126 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 126 G C 1.173 175.972 174.900 -0.167 0.000 1.150 126 G CA 0.487 45.502 45.100 -0.140 0.000 0.776 126 G HN 0.340 nan 8.290 nan 0.000 0.542 127 Y N 2.734 122.756 120.300 -0.463 0.000 2.145 127 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 127 Y C 3.193 179.015 175.900 -0.130 0.000 1.145 127 Y CA 2.141 59.993 58.100 -0.413 0.000 1.148 127 Y CB -0.147 37.831 38.460 -0.802 0.000 0.981 127 Y HN 0.315 nan 8.280 nan 0.000 0.507 128 S N 0.139 115.930 115.700 0.153 0.000 2.368 128 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 128 S C 2.199 176.758 174.600 -0.069 0.000 1.029 128 S CA 0.880 59.127 58.200 0.078 0.000 0.988 128 S CB -1.081 62.205 63.200 0.144 0.000 0.838 128 S HN 0.492 nan 8.310 nan 0.000 0.462 129 A N 1.627 124.407 122.820 -0.067 0.000 2.015 129 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 129 A C 1.865 179.386 177.584 -0.105 0.000 1.163 129 A CA 1.547 53.539 52.037 -0.076 0.000 0.646 129 A CB -0.834 18.131 19.000 -0.059 0.000 0.806 129 A HN 0.503 nan 8.150 nan 0.000 0.448 130 D N -1.290 119.020 120.400 -0.150 0.000 2.347 130 D HA 0.187 4.827 4.640 -0.000 0.000 0.215 130 D C 1.367 177.548 176.300 -0.199 0.000 0.976 130 D CA 1.163 55.066 54.000 -0.163 0.000 0.884 130 D CB -0.183 40.508 40.800 -0.182 0.000 0.915 130 D HN 0.496 nan 8.370 nan 0.000 0.526 131 G N 0.779 109.440 108.800 -0.232 0.000 2.203 131 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.263 131 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.263 131 G C 0.971 175.714 174.900 -0.263 0.000 1.012 131 G CA 0.747 45.719 45.100 -0.213 0.000 0.749 131 G HN 0.448 nan 8.290 nan 0.000 0.512 132 Q N -1.030 118.495 119.800 -0.459 0.000 2.291 132 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 132 Q C 2.540 178.389 176.000 -0.252 0.000 0.976 132 Q CA 1.191 56.746 55.803 -0.413 0.000 0.875 132 Q CB -0.076 28.299 28.738 -0.606 0.000 0.927 132 Q HN 0.683 nan 8.270 nan 0.000 0.450 133 I N 1.314 121.733 120.570 -0.252 0.000 2.530 133 I HA -0.268 3.902 4.170 -0.000 0.000 0.257 133 I C 1.833 177.970 176.117 0.033 0.000 1.179 133 I CA 1.313 62.632 61.300 0.032 0.000 1.440 133 I CB -0.075 37.958 38.000 0.054 0.000 1.087 133 I HN 0.032 nan 8.210 nan 0.000 0.440 134 R N 0.485 120.971 120.500 -0.023 0.000 2.105 134 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 134 R C 1.990 178.309 176.300 0.032 0.000 1.135 134 R CA 1.455 57.556 56.100 0.001 0.000 0.967 134 R CB -0.608 29.677 30.300 -0.025 0.000 0.861 134 R HN 0.464 nan 8.270 nan 0.000 0.442 135 A N 0.470 123.308 122.820 0.031 0.000 2.278 135 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 135 A C 0.816 178.457 177.584 0.095 0.000 1.213 135 A CA -0.232 51.834 52.037 0.049 0.000 0.840 135 A CB -0.135 18.881 19.000 0.025 0.000 0.866 135 A HN 0.183 nan 8.150 nan 0.000 0.489 136 M N 1.254 120.937 119.600 0.138 0.000 2.216 136 M HA 0.137 4.617 4.480 -0.000 0.000 0.356 136 M C -0.052 176.389 176.300 0.235 0.000 1.205 136 M CA -0.414 55.012 55.300 0.210 0.000 1.122 136 M CB 0.422 33.185 32.600 0.271 0.000 1.571 136 M HN 0.354 nan 8.290 nan 0.000 0.464 137 N N 5.742 124.622 118.700 0.299 0.000 2.447 137 N HA 0.039 4.779 4.740 -0.000 0.000 0.263 137 N C -2.204 173.508 175.510 0.337 0.000 1.226 137 N CA -0.867 52.383 53.050 0.333 0.000 0.906 137 N CB 1.114 39.898 38.487 0.495 0.000 1.060 137 N HN 0.439 nan 8.380 nan 0.000 0.468 138 P HA -0.095 nan 4.420 nan 0.000 0.215 138 P C 1.108 178.554 177.300 0.244 0.000 1.157 138 P CA 1.643 64.879 63.100 0.228 0.000 0.868 138 P CB 0.171 31.974 31.700 0.172 0.000 0.788 139 T N -1.311 113.396 114.554 0.255 0.000 2.708 139 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 139 T C 1.452 176.346 174.700 0.322 0.000 1.037 139 T CA 1.049 63.304 62.100 0.258 0.000 1.146 139 T CB -1.010 68.026 68.868 0.280 0.000 0.865 139 T HN 0.283 nan 8.240 nan 0.000 0.435 140 W N 2.870 124.243 121.300 0.122 0.000 2.338 140 W HA -0.146 4.514 4.660 -0.000 0.000 0.304 140 W C 2.405 179.073 176.519 0.248 0.000 1.212 140 W CA 1.350 58.726 57.345 0.052 0.000 1.264 140 W CB -0.392 28.873 29.460 -0.325 0.000 1.142 140 W HN 0.173 nan 8.180 nan 0.000 0.512 141 R N 0.582 121.259 120.500 0.295 0.000 2.070 141 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 141 R C 1.772 178.239 176.300 0.278 0.000 1.138 141 R CA 2.283 58.544 56.100 0.267 0.000 0.936 141 R CB -0.783 29.708 30.300 0.319 0.000 0.839 141 R HN 0.006 nan 8.270 nan 0.000 0.429 142 D N -0.495 120.048 120.400 0.239 0.000 2.269 142 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 142 D C 1.547 177.834 176.300 -0.022 0.000 0.963 142 D CA 0.923 54.995 54.000 0.119 0.000 0.864 142 D CB 0.176 41.021 40.800 0.074 0.000 0.936 142 D HN 0.320 nan 8.370 nan 0.000 0.505 143 E N -0.183 120.007 120.200 -0.017 0.000 2.110 143 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 143 E C 1.604 178.057 176.600 -0.245 0.000 0.944 143 E CA 0.336 56.630 56.400 -0.177 0.000 0.899 143 E CB -0.453 29.116 29.700 -0.219 0.000 0.907 143 E HN 0.049 nan 8.360 nan 0.000 0.473 144 F N 0.492 120.399 119.950 -0.073 0.000 2.325 144 F HA 0.110 4.637 4.527 -0.000 0.000 0.299 144 F C 2.079 177.856 175.800 -0.037 0.000 1.090 144 F CA 0.771 58.728 58.000 -0.071 0.000 1.392 144 F CB -0.075 38.495 39.000 -0.716 0.000 1.053 144 F HN 0.079 nan 8.300 nan 0.000 0.521 145 I N -0.548 119.981 120.570 -0.068 0.000 2.364 145 I HA -0.217 3.953 4.170 -0.000 0.000 0.241 145 I C 2.497 178.738 176.117 0.208 0.000 1.082 145 I CA 0.914 62.276 61.300 0.103 0.000 1.401 145 I CB -0.528 37.526 38.000 0.091 0.000 1.126 145 I HN 0.152 nan 8.210 nan 0.000 0.429 146 N N 1.348 120.152 118.700 0.174 0.000 2.084 146 N HA -0.240 4.500 4.740 -0.000 0.000 0.190 146 N C 2.104 177.582 175.510 -0.055 0.000 1.030 146 N CA 1.570 54.673 53.050 0.089 0.000 0.849 146 N CB 0.179 38.570 38.487 -0.161 0.000 1.012 146 N HN 0.271 nan 8.380 nan 0.000 0.423 147 R N -0.960 119.446 120.500 -0.156 0.000 2.048 147 R HA -0.033 4.307 4.340 -0.000 0.000 0.221 147 R C 2.047 178.194 176.300 -0.256 0.000 1.174 147 R CA 0.726 56.631 56.100 -0.325 0.000 0.971 147 R CB -0.386 29.527 30.300 -0.645 0.000 0.863 147 R HN 0.204 nan 8.270 nan 0.000 0.439 148 Y N -0.713 119.696 120.300 0.181 0.000 2.184 148 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 148 Y C 2.290 178.483 175.900 0.488 0.000 1.129 148 Y CA 1.211 59.588 58.100 0.462 0.000 1.144 148 Y CB -0.472 38.279 38.460 0.486 0.000 0.995 148 Y HN 0.307 nan 8.280 nan 0.000 0.513 149 W N 1.102 122.458 121.300 0.094 0.000 2.388 149 W HA -0.131 4.529 4.660 -0.000 0.000 0.294 149 W C 2.068 178.522 176.519 -0.110 0.000 1.212 149 W CA 1.238 58.318 57.345 -0.442 0.000 1.271 149 W CB -0.418 28.681 29.460 -0.602 0.000 1.126 149 W HN 0.176 nan 8.180 nan 0.000 0.535 150 G N 0.777 109.545 108.800 -0.054 0.000 2.440 150 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 150 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 150 G C 1.629 176.449 174.900 -0.133 0.000 1.154 150 G CA 1.586 46.592 45.100 -0.157 0.000 0.767 150 G HN 0.357 nan 8.290 nan 0.000 0.552 151 A N 0.185 123.003 122.820 -0.003 0.000 1.972 151 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 151 A C 2.115 179.561 177.584 -0.232 0.000 1.169 151 A CA 1.400 53.459 52.037 0.037 0.000 0.635 151 A CB -0.529 18.516 19.000 0.075 0.000 0.810 151 A HN 0.386 nan 8.150 nan 0.000 0.446 152 F N 1.218 120.885 119.950 -0.471 0.000 2.333 152 F HA -0.137 4.389 4.527 -0.000 0.000 0.300 152 F C 1.762 177.184 175.800 -0.631 0.000 1.083 152 F CA 1.199 58.887 58.000 -0.521 0.000 1.395 152 F CB -0.281 38.482 39.000 -0.394 0.000 1.056 152 F HN 0.294 nan 8.300 nan 0.000 0.529 153 L N -1.607 119.176 121.223 -0.734 0.000 2.083 153 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 153 L C 1.925 178.234 176.870 -0.935 0.000 1.083 153 L CA 1.797 56.125 54.840 -0.853 0.000 0.752 153 L CB -2.016 39.535 42.059 -0.847 0.000 0.899 153 L HN -0.003 nan 8.230 nan 0.000 0.433 154 F N 0.750 120.144 119.950 -0.927 0.000 2.293 154 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 154 F C 2.638 177.706 175.800 -1.221 0.000 1.086 154 F CA 1.531 58.868 58.000 -1.104 0.000 1.375 154 F CB -0.846 37.114 39.000 -1.733 0.000 1.045 154 F HN 0.357 nan 8.300 nan 0.000 0.516 155 N N 0.712 118.620 118.700 -1.321 0.000 2.106 155 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 155 N C 1.751 176.977 175.510 -0.474 0.000 1.029 155 N CA 1.445 54.036 53.050 -0.766 0.000 0.848 155 N CB -0.025 38.149 38.487 -0.522 0.000 1.007 155 N HN 0.191 nan 8.380 nan 0.000 0.423 156 E N 0.130 119.916 120.200 -0.691 0.000 2.110 156 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 156 E C 1.764 178.233 176.600 -0.218 0.000 0.988 156 E CA 0.691 56.841 56.400 -0.417 0.000 0.804 156 E CB -0.706 28.713 29.700 -0.467 0.000 0.745 156 E HN 0.524 nan 8.360 nan 0.000 0.458 157 Y N 1.418 121.476 120.300 -0.403 0.000 2.145 157 Y HA -0.130 4.420 4.550 -0.000 0.000 0.286 157 Y C 2.370 178.158 175.900 -0.186 0.000 1.145 157 Y CA 1.899 59.835 58.100 -0.273 0.000 1.148 157 Y CB -0.715 37.518 38.460 -0.377 0.000 0.981 157 Y HN 0.027 nan 8.280 nan 0.000 0.507 158 G N 0.349 109.011 108.800 -0.230 0.000 2.440 158 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.218 158 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.218 158 G C 1.686 176.381 174.900 -0.342 0.000 1.154 158 G CA 1.209 46.147 45.100 -0.271 0.000 0.767 158 G HN 0.459 nan 8.290 nan 0.000 0.552 159 L N -0.461 120.665 121.223 -0.161 0.000 2.141 159 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 159 L C 2.567 179.433 176.870 -0.007 0.000 1.094 159 L CA 0.907 55.699 54.840 -0.080 0.000 0.763 159 L CB -0.488 41.591 42.059 0.033 0.000 0.908 159 L HN 0.301 nan 8.230 nan 0.000 0.437 160 F N 1.535 121.346 119.950 -0.232 0.000 2.075 160 F HA -0.224 4.302 4.527 -0.000 0.000 0.297 160 F C 2.038 177.655 175.800 -0.305 0.000 1.113 160 F CA 1.937 59.798 58.000 -0.233 0.000 1.218 160 F CB -0.712 38.082 39.000 -0.344 0.000 0.984 160 F HN 0.039 nan 8.300 nan 0.000 0.472 161 N N 0.185 118.155 118.700 -1.217 0.000 2.272 161 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 161 N C 1.789 176.619 175.510 -1.133 0.000 1.014 161 N CA 0.815 52.901 53.050 -1.608 0.000 0.870 161 N CB -0.315 36.676 38.487 -2.494 0.000 0.975 161 N HN 0.454 nan 8.380 nan 0.000 0.433 162 A N -0.242 122.149 122.820 -0.716 0.000 2.172 162 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 162 A C 1.061 178.445 177.584 -0.334 0.000 1.154 162 A CA 1.102 52.910 52.037 -0.382 0.000 0.701 162 A CB -0.443 18.368 19.000 -0.316 0.000 0.789 162 A HN 0.365 nan 8.150 nan 0.000 0.465 163 H N -0.657 118.218 119.070 -0.324 0.000 2.563 163 H HA 0.026 4.582 4.556 -0.000 0.000 0.264 163 H C 2.435 177.640 175.328 -0.205 0.000 0.957 163 H CA 0.815 56.762 56.048 -0.170 0.000 1.173 163 H CB 0.154 29.859 29.762 -0.095 0.000 1.420 163 H HN 0.632 nan 8.280 nan 0.000 0.551 164 S N 0.324 115.894 115.700 -0.217 0.000 2.374 164 S HA -0.332 4.138 4.470 -0.000 0.000 0.227 164 S C 2.053 176.603 174.600 -0.083 0.000 1.037 164 S CA 1.730 59.822 58.200 -0.179 0.000 1.024 164 S CB -0.154 62.920 63.200 -0.210 0.000 0.861 164 S HN 0.589 nan 8.310 nan 0.000 0.456 165 Q N 1.138 120.902 119.800 -0.060 0.000 2.245 165 Q HA 0.062 4.401 4.340 -0.000 0.000 0.201 165 Q C 2.180 178.176 176.000 -0.006 0.000 0.955 165 Q CA 1.118 56.907 55.803 -0.023 0.000 0.870 165 Q CB -0.719 28.009 28.738 -0.017 0.000 0.945 165 Q HN 0.721 nan 8.270 nan 0.000 0.461 166 G N 0.173 108.984 108.800 0.018 0.000 2.421 166 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.217 166 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.217 166 G C 1.411 176.221 174.900 -0.150 0.000 1.143 166 G CA 0.648 45.761 45.100 0.022 0.000 0.784 166 G HN 0.446 nan 8.290 nan 0.000 0.541 167 A N 0.901 123.664 122.820 -0.094 0.000 1.933 167 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 167 A C 2.316 179.836 177.584 -0.107 0.000 1.175 167 A CA 2.148 54.115 52.037 -0.118 0.000 0.628 167 A CB -0.316 18.639 19.000 -0.075 0.000 0.814 167 A HN 0.346 nan 8.150 nan 0.000 0.444 168 R N -0.223 120.231 120.500 -0.077 0.000 2.080 168 R HA 0.003 4.343 4.340 -0.000 0.000 0.222 168 R C 1.491 177.800 176.300 0.016 0.000 1.107 168 R CA 1.672 57.755 56.100 -0.029 0.000 0.980 168 R CB -0.201 30.079 30.300 -0.033 0.000 0.879 168 R HN 0.415 nan 8.270 nan 0.000 0.439 169 E N 0.657 120.766 120.200 -0.153 0.000 2.400 169 E HA 0.208 4.558 4.350 -0.000 0.000 0.195 169 E C 0.114 176.134 176.600 -0.967 0.000 1.012 169 E CA 0.573 56.796 56.400 -0.295 0.000 0.875 169 E CB -0.005 29.556 29.700 -0.231 0.000 0.859 169 E HN 0.359 nan 8.360 nan 0.000 0.498 170 A N 1.743 123.805 122.820 -1.262 0.000 2.600 170 A HA -0.094 4.226 4.320 -0.000 0.000 0.244 170 A C 1.046 177.755 177.584 -1.459 0.000 1.016 170 A CA 0.380 51.315 52.037 -1.837 0.000 0.778 170 A CB -0.176 18.206 19.000 -1.030 0.000 0.920 170 A HN 0.251 nan 8.150 nan 0.000 0.513 171 L N 2.290 122.614 121.223 -1.498 0.000 2.645 171 L HA 0.096 4.436 4.340 -0.000 0.000 0.235 171 L C 0.857 177.152 176.870 -0.959 0.000 1.150 171 L CA 0.774 54.959 54.840 -1.091 0.000 0.911 171 L CB -0.929 40.380 42.059 -1.251 0.000 1.077 171 L HN 0.888 nan 8.230 nan 0.000 0.438 172 S N -3.514 111.645 115.700 -0.902 0.000 2.567 172 S HA 0.182 4.652 4.470 -0.000 0.000 0.270 172 S C -0.017 174.239 174.600 -0.574 0.000 1.152 172 S CA -0.604 57.074 58.200 -0.870 0.000 0.835 172 S CB 1.414 64.039 63.200 -0.957 0.000 1.115 172 S HN 0.156 nan 8.310 nan 0.000 0.459 173 D N 1.657 121.839 120.400 -0.363 0.000 2.097 173 D HA -0.148 4.491 4.640 -0.000 0.000 0.195 173 D C 2.110 178.275 176.300 -0.226 0.000 0.989 173 D CA 1.639 55.486 54.000 -0.254 0.000 0.827 173 D CB -0.908 39.816 40.800 -0.126 0.000 0.966 173 D HN 0.619 nan 8.370 nan 0.000 0.456 174 V N -0.200 119.619 119.914 -0.158 0.000 2.392 174 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 174 V C 2.442 178.545 176.094 0.015 0.000 1.059 174 V CA 2.218 64.482 62.300 -0.060 0.000 1.051 174 V CB -1.833 29.981 31.823 -0.014 0.000 0.658 174 V HN 0.480 nan 8.190 nan 0.000 0.455 175 T N -0.888 113.610 114.554 -0.092 0.000 2.851 175 T HA -0.145 4.205 4.350 -0.000 0.000 0.262 175 T C 2.029 176.508 174.700 -0.367 0.000 1.043 175 T CA 1.210 63.197 62.100 -0.188 0.000 1.140 175 T CB -0.431 68.351 68.868 -0.144 0.000 0.872 175 T HN 0.533 nan 8.240 nan 0.000 0.446 176 R N 0.940 121.192 120.500 -0.413 0.000 2.096 176 R HA -0.085 4.255 4.340 -0.000 0.000 0.240 176 R C 2.274 178.295 176.300 -0.465 0.000 1.139 176 R CA 1.763 57.604 56.100 -0.432 0.000 0.952 176 R CB -0.889 29.167 30.300 -0.407 0.000 0.854 176 R HN 0.320 nan 8.270 nan 0.000 0.436 177 V N 0.397 120.026 119.914 -0.475 0.000 2.295 177 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 177 V C 2.369 177.878 176.094 -0.974 0.000 1.049 177 V CA 2.180 64.048 62.300 -0.719 0.000 1.024 177 V CB -0.437 31.077 31.823 -0.515 0.000 0.648 177 V HN 0.418 nan 8.190 nan 0.000 0.447 178 S N -0.352 114.930 115.700 -0.696 0.000 2.356 178 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 178 S C 1.932 175.609 174.600 -1.538 0.000 1.032 178 S CA 1.589 59.247 58.200 -0.902 0.000 1.005 178 S CB -0.387 62.463 63.200 -0.584 0.000 0.867 178 S HN 0.437 nan 8.310 nan 0.000 0.449 179 L N 0.886 121.375 121.223 -1.222 0.000 2.042 179 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 179 L C 2.690 179.366 176.870 -0.323 0.000 1.076 179 L CA 1.340 55.753 54.840 -0.712 0.000 0.749 179 L CB -0.585 41.307 42.059 -0.279 0.000 0.893 179 L HN 0.354 nan 8.230 nan 0.000 0.432 180 A N -0.385 122.195 122.820 -0.399 0.000 1.902 180 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 180 A C 2.109 179.659 177.584 -0.056 0.000 1.181 180 A CA 1.479 53.381 52.037 -0.225 0.000 0.623 180 A CB -0.906 17.900 19.000 -0.322 0.000 0.818 180 A HN 0.428 nan 8.150 nan 0.000 0.443 181 F N -1.917 117.798 119.950 -0.393 0.000 2.234 181 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 181 F C 2.278 178.070 175.800 -0.014 0.000 1.087 181 F CA 0.020 57.771 58.000 -0.414 0.000 1.340 181 F CB -0.221 38.365 39.000 -0.690 0.000 1.031 181 F HN 0.349 nan 8.300 nan 0.000 0.500 182 W N 0.716 122.049 121.300 0.055 0.000 2.379 182 W HA -0.013 4.647 4.660 -0.000 0.000 0.307 182 W C 2.524 178.951 176.519 -0.154 0.000 1.200 182 W CA 1.021 58.354 57.345 -0.019 0.000 1.297 182 W CB -1.757 27.678 29.460 -0.043 0.000 1.140 182 W HN -0.039 nan 8.180 nan 0.000 0.507 183 G N -0.448 108.217 108.800 -0.225 0.000 2.402 183 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 183 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 183 G C 1.493 176.528 174.900 0.224 0.000 1.162 183 G CA 0.684 45.539 45.100 -0.408 0.000 0.777 183 G HN 0.113 nan 8.290 nan 0.000 0.539 184 F N 1.835 121.856 119.950 0.119 0.000 2.171 184 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 184 F C 2.183 178.013 175.800 0.050 0.000 1.090 184 F CA 1.541 59.612 58.000 0.119 0.000 1.293 184 F CB -0.105 39.000 39.000 0.176 0.000 1.013 184 F HN 0.089 nan 8.300 nan 0.000 0.486 185 D N -0.218 120.287 120.400 0.175 0.000 2.178 185 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 185 D C 2.221 178.563 176.300 0.071 0.000 0.980 185 D CA 0.833 54.848 54.000 0.024 0.000 0.842 185 D CB -0.067 40.754 40.800 0.035 0.000 0.948 185 D HN 0.110 nan 8.370 nan 0.000 0.472 186 K N 0.402 120.850 120.400 0.079 0.000 2.062 186 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 186 K C 2.235 178.763 176.600 -0.121 0.000 1.051 186 K CA 0.191 56.512 56.287 0.055 0.000 0.941 186 K CB -0.504 32.069 32.500 0.122 0.000 0.719 186 K HN 0.268 nan 8.250 nan 0.000 0.440 187 I N 1.412 121.792 120.570 -0.316 0.000 2.493 187 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 187 I C 1.944 177.765 176.117 -0.494 0.000 1.160 187 I CA 1.327 62.256 61.300 -0.618 0.000 1.445 187 I CB -0.038 37.138 38.000 -1.372 0.000 1.086 187 I HN 0.090 nan 8.210 nan 0.000 0.433 188 D N 1.153 121.286 120.400 -0.444 0.000 2.097 188 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 188 D C 2.101 178.303 176.300 -0.163 0.000 0.989 188 D CA 1.728 55.524 54.000 -0.341 0.000 0.827 188 D CB -0.196 40.450 40.800 -0.256 0.000 0.966 188 D HN 0.435 nan 8.370 nan 0.000 0.456 189 I N 0.651 121.193 120.570 -0.047 0.000 2.208 189 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 189 I C 2.567 178.575 176.117 -0.180 0.000 1.097 189 I CA 1.149 62.436 61.300 -0.021 0.000 1.363 189 I CB -0.341 37.698 38.000 0.064 0.000 1.051 189 I HN 0.014 nan 8.210 nan 0.000 0.413 190 A N 0.307 122.963 122.820 -0.274 0.000 1.883 190 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 190 A C 2.248 179.590 177.584 -0.402 0.000 1.186 190 A CA 1.714 53.510 52.037 -0.403 0.000 0.624 190 A CB -0.684 18.074 19.000 -0.403 0.000 0.822 190 A HN 0.499 nan 8.150 nan 0.000 0.444 191 Q N -1.278 118.307 119.800 -0.358 0.000 2.224 191 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 191 Q C 1.992 177.823 176.000 -0.281 0.000 0.970 191 Q CA 1.175 56.776 55.803 -0.337 0.000 0.865 191 Q CB -0.202 28.324 28.738 -0.355 0.000 0.922 191 Q HN 0.549 nan 8.270 nan 0.000 0.445 192 M N -0.211 119.249 119.600 -0.233 0.000 2.288 192 M HA -0.046 4.434 4.480 -0.000 0.000 0.266 192 M C 2.026 178.084 176.300 -0.403 0.000 1.072 192 M CA 1.146 56.320 55.300 -0.211 0.000 1.132 192 M CB -0.392 32.231 32.600 0.039 0.000 1.386 192 M HN 0.258 nan 8.290 nan 0.000 0.432 193 I N -0.036 120.331 120.570 -0.338 0.000 2.252 193 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 193 I C 2.571 178.496 176.117 -0.319 0.000 1.102 193 I CA 1.110 62.187 61.300 -0.372 0.000 1.385 193 I CB -0.348 37.269 38.000 -0.639 0.000 1.064 193 I HN 0.271 nan 8.210 nan 0.000 0.414 194 Q N 1.199 120.807 119.800 -0.320 0.000 2.119 194 Q HA -0.183 4.156 4.340 -0.000 0.000 0.201 194 Q C 2.031 177.935 176.000 -0.161 0.000 0.972 194 Q CA 1.548 57.210 55.803 -0.234 0.000 0.847 194 Q CB -0.416 28.163 28.738 -0.265 0.000 0.903 194 Q HN 0.454 nan 8.270 nan 0.000 0.433 195 L N 0.579 121.683 121.223 -0.199 0.000 2.046 195 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 195 L C 2.260 179.063 176.870 -0.113 0.000 1.077 195 L CA 2.305 57.075 54.840 -0.117 0.000 0.747 195 L CB -0.473 41.532 42.059 -0.090 0.000 0.896 195 L HN 0.430 nan 8.230 nan 0.000 0.432 196 E N -0.677 119.330 120.200 -0.322 0.000 2.072 196 E HA -0.242 4.107 4.350 -0.000 0.000 0.191 196 E C 2.291 178.893 176.600 0.002 0.000 0.985 196 E CA 1.019 57.298 56.400 -0.202 0.000 0.801 196 E CB -0.041 29.470 29.700 -0.316 0.000 0.750 196 E HN 0.485 nan 8.360 nan 0.000 0.452 197 R N -0.336 120.170 120.500 0.011 0.000 2.075 197 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 197 R C 2.521 178.891 176.300 0.117 0.000 1.126 197 R CA 1.103 57.289 56.100 0.144 0.000 0.963 197 R CB -0.413 29.997 30.300 0.184 0.000 0.858 197 R HN 0.241 nan 8.270 nan 0.000 0.435 198 G N 0.455 109.300 108.800 0.075 0.000 2.422 198 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 198 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 198 G C 1.181 176.132 174.900 0.085 0.000 1.140 198 G CA 0.137 45.285 45.100 0.080 0.000 0.775 198 G HN 0.239 nan 8.290 nan 0.000 0.545 199 F N 1.148 121.060 119.950 -0.062 0.000 2.146 199 F HA 0.137 4.663 4.527 -0.000 0.000 0.298 199 F C 2.368 178.089 175.800 -0.133 0.000 1.096 199 F CA 0.868 58.828 58.000 -0.067 0.000 1.275 199 F CB -0.222 38.751 39.000 -0.045 0.000 1.008 199 F HN 0.033 nan 8.300 nan 0.000 0.480 200 L N -0.044 121.003 121.223 -0.294 0.000 2.083 200 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 200 L C 2.758 179.311 176.870 -0.528 0.000 1.083 200 L CA 1.135 55.580 54.840 -0.659 0.000 0.752 200 L CB -1.144 40.128 42.059 -1.313 0.000 0.899 200 L HN 0.229 nan 8.230 nan 0.000 0.433 201 A N -0.090 122.603 122.820 -0.212 0.000 2.024 201 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 201 A C 2.305 179.865 177.584 -0.039 0.000 1.164 201 A CA 1.609 53.691 52.037 0.076 0.000 0.643 201 A CB -0.276 18.827 19.000 0.172 0.000 0.806 201 A HN 0.360 nan 8.150 nan 0.000 0.451 202 K N -0.557 119.756 120.400 -0.145 0.000 2.186 202 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 202 K C 1.519 177.990 176.600 -0.216 0.000 1.052 202 K CA 1.354 57.547 56.287 -0.156 0.000 0.965 202 K CB -0.120 32.288 32.500 -0.153 0.000 0.746 202 K HN 0.781 nan 8.250 nan 0.000 0.457 203 I N -2.491 117.867 120.570 -0.352 0.000 4.018 203 I HA 0.161 4.330 4.170 -0.000 0.000 0.337 203 I C -0.310 175.695 176.117 -0.187 0.000 1.327 203 I CA -0.303 60.816 61.300 -0.302 0.000 1.100 203 I CB 0.891 38.619 38.000 -0.453 0.000 1.025 203 I HN -0.324 nan 8.210 nan 0.000 0.396 204 V N 2.782 122.608 119.914 -0.147 0.000 2.419 204 V HA 0.421 4.540 4.120 -0.000 0.000 0.287 204 V C -2.448 173.670 176.094 0.040 0.000 1.017 204 V CA -1.446 60.828 62.300 -0.043 0.000 0.844 204 V CB 1.319 33.115 31.823 -0.045 0.000 1.011 204 V HN 0.043 nan 8.190 nan 0.000 0.429 205 P HA 0.220 nan 4.420 nan 0.000 0.260 205 P C 1.060 178.404 177.300 0.073 0.000 1.185 205 P CA 1.543 64.667 63.100 0.041 0.000 0.763 205 P CB 0.511 32.225 31.700 0.024 0.000 0.776 206 G N 2.916 111.759 108.800 0.071 0.000 2.217 206 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 206 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 206 G C 0.067 175.017 174.900 0.082 0.000 0.990 206 G CA -0.593 44.544 45.100 0.061 0.000 0.627 206 G HN 0.519 nan 8.290 nan 0.000 0.522 207 F N 2.778 122.721 119.950 -0.013 0.000 2.502 207 F HA 0.481 5.008 4.527 -0.000 0.000 0.371 207 F C 0.389 176.179 175.800 -0.017 0.000 1.083 207 F CA -0.462 57.531 58.000 -0.012 0.000 1.174 207 F CB 0.731 39.725 39.000 -0.010 0.000 1.096 207 F HN 0.042 nan 8.300 nan 0.000 0.545 208 D N 5.513 125.779 120.400 -0.224 0.000 2.347 208 D HA 0.026 4.666 4.640 -0.000 0.000 0.235 208 D C 0.819 177.073 176.300 -0.077 0.000 1.149 208 D CA -0.180 53.752 54.000 -0.114 0.000 0.850 208 D CB 0.944 41.650 40.800 -0.156 0.000 1.061 208 D HN 0.786 nan 8.370 nan 0.000 0.487 209 E N 1.741 121.986 120.200 0.075 0.000 2.482 209 E HA -0.039 4.310 4.350 -0.000 0.000 0.196 209 E C 0.579 177.189 176.600 0.016 0.000 1.047 209 E CA -0.303 56.159 56.400 0.103 0.000 0.869 209 E CB 0.152 29.918 29.700 0.110 0.000 0.836 209 E HN 0.182 nan 8.360 nan 0.000 0.520 210 S N 0.901 116.591 115.700 -0.018 0.000 2.558 210 S HA -0.050 4.420 4.470 -0.000 0.000 0.291 210 S C 1.184 175.766 174.600 -0.030 0.000 1.306 210 S CA 0.469 58.653 58.200 -0.028 0.000 1.056 210 S CB 0.949 64.126 63.200 -0.037 0.000 0.836 210 S HN 0.428 nan 8.310 nan 0.000 0.504 211 T N 2.404 116.951 114.554 -0.012 0.000 3.129 211 T HA 0.245 4.594 4.350 -0.000 0.000 0.251 211 T C 1.841 176.567 174.700 0.044 0.000 1.117 211 T CA 0.467 62.587 62.100 0.033 0.000 1.034 211 T CB -0.354 68.557 68.868 0.071 0.000 0.968 211 T HN 0.727 nan 8.240 nan 0.000 0.526 212 A N 1.655 124.470 122.820 -0.008 0.000 1.903 212 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 212 A C 2.492 180.041 177.584 -0.058 0.000 1.191 212 A CA 2.061 54.078 52.037 -0.033 0.000 0.638 212 A CB -1.243 17.732 19.000 -0.042 0.000 0.823 212 A HN 0.429 nan 8.150 nan 0.000 0.451 213 V N 0.969 120.840 119.914 -0.072 0.000 2.244 213 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 213 V C -0.057 175.981 176.094 -0.094 0.000 1.042 213 V CA 2.260 64.500 62.300 -0.100 0.000 1.006 213 V CB -1.502 30.237 31.823 -0.139 0.000 0.641 213 V HN 0.486 nan 8.190 nan 0.000 0.446 214 P HA -0.189 nan 4.420 nan 0.000 0.220 214 P C 1.492 178.785 177.300 -0.011 0.000 1.148 214 P CA 1.522 64.621 63.100 -0.001 0.000 0.803 214 P CB 0.062 31.799 31.700 0.061 0.000 0.782 215 K N 0.307 120.645 120.400 -0.103 0.000 2.103 215 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 215 K C 2.159 178.572 176.600 -0.311 0.000 1.052 215 K CA 1.153 57.096 56.287 -0.574 0.000 0.945 215 K CB -0.446 31.817 32.500 -0.395 0.000 0.722 215 K HN -0.063 nan 8.250 nan 0.000 0.443 216 A N 0.890 123.617 122.820 -0.157 0.000 1.969 216 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 216 A C 1.933 179.476 177.584 -0.069 0.000 1.169 216 A CA 1.661 53.635 52.037 -0.105 0.000 0.635 216 A CB -0.449 18.501 19.000 -0.084 0.000 0.810 216 A HN 0.447 nan 8.150 nan 0.000 0.445 217 E N -0.404 119.767 120.200 -0.048 0.000 2.047 217 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 217 E C 1.847 178.522 176.600 0.124 0.000 0.987 217 E CA 1.454 57.871 56.400 0.028 0.000 0.799 217 E CB -0.485 29.211 29.700 -0.006 0.000 0.752 217 E HN 0.714 nan 8.360 nan 0.000 0.449 218 W N 1.178 122.395 121.300 -0.139 0.000 2.355 218 W HA -0.200 4.460 4.660 -0.000 0.000 0.309 218 W C 1.777 178.231 176.519 -0.109 0.000 1.206 218 W CA 2.755 60.014 57.345 -0.143 0.000 1.284 218 W CB -0.600 28.635 29.460 -0.375 0.000 1.145 218 W HN 0.293 nan 8.180 nan 0.000 0.502 219 T N -1.551 112.908 114.554 -0.159 0.000 2.985 219 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 219 T C 0.873 175.472 174.700 -0.169 0.000 1.076 219 T CA 1.447 63.416 62.100 -0.217 0.000 1.135 219 T CB -0.394 68.402 68.868 -0.120 0.000 0.890 219 T HN 0.112 nan 8.240 nan 0.000 0.480 220 N N 0.271 118.906 118.700 -0.108 0.000 2.118 220 N HA 0.341 5.081 4.740 -0.000 0.000 0.226 220 N C 0.719 176.206 175.510 -0.038 0.000 1.305 220 N CA -0.005 53.001 53.050 -0.074 0.000 0.890 220 N CB 0.885 39.336 38.487 -0.059 0.000 1.118 220 N HN 0.495 nan 8.380 nan 0.000 0.511 221 G N -0.024 108.773 108.800 -0.005 0.000 2.588 221 G HA2 0.139 4.099 3.960 -0.000 0.000 0.278 221 G HA3 0.139 4.099 3.960 -0.000 0.000 0.278 221 G C 0.522 175.447 174.900 0.041 0.000 1.307 221 G CA -0.103 45.028 45.100 0.051 0.000 1.016 221 G HN -0.033 nan 8.290 nan 0.000 0.503 222 E N -1.036 119.200 120.200 0.060 0.000 2.244 222 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 222 E C 2.863 179.484 176.600 0.035 0.000 0.939 222 E CA 0.134 56.551 56.400 0.028 0.000 0.884 222 E CB -0.265 29.442 29.700 0.012 0.000 0.850 222 E HN 0.188 nan 8.360 nan 0.000 0.481 223 V N 0.702 120.642 119.914 0.042 0.000 2.324 223 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 223 V C 1.495 177.586 176.094 -0.006 0.000 1.060 223 V CA 1.768 64.026 62.300 -0.070 0.000 1.042 223 V CB -0.497 31.215 31.823 -0.186 0.000 0.650 223 V HN 0.284 nan 8.190 nan 0.000 0.450 224 Y N -1.157 119.280 120.300 0.228 0.000 2.507 224 Y HA 0.206 4.756 4.550 -0.000 0.000 0.254 224 Y C 2.007 177.837 175.900 -0.118 0.000 1.171 224 Y CA -0.063 58.163 58.100 0.211 0.000 1.238 224 Y CB 0.103 38.794 38.460 0.384 0.000 1.148 224 Y HN 0.105 nan 8.280 nan 0.000 0.525 225 K N 0.336 120.743 120.400 0.011 0.000 2.001 225 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 225 K C 1.890 178.404 176.600 -0.143 0.000 1.050 225 K CA 2.112 58.329 56.287 -0.116 0.000 0.934 225 K CB -0.157 32.302 32.500 -0.068 0.000 0.718 225 K HN 0.150 nan 8.250 nan 0.000 0.443 226 S N 0.169 115.825 115.700 -0.074 0.000 2.447 226 S HA -0.050 4.419 4.470 -0.000 0.000 0.233 226 S C 1.818 176.349 174.600 -0.114 0.000 1.006 226 S CA 0.840 58.993 58.200 -0.078 0.000 0.957 226 S CB -0.047 63.132 63.200 -0.036 0.000 0.773 226 S HN 0.507 nan 8.310 nan 0.000 0.507 227 A N 2.089 124.827 122.820 -0.135 0.000 1.873 227 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 227 A C 2.058 179.583 177.584 -0.097 0.000 1.186 227 A CA 1.505 53.445 52.037 -0.163 0.000 0.616 227 A CB -0.530 18.439 19.000 -0.051 0.000 0.823 227 A HN 0.447 nan 8.150 nan 0.000 0.442 228 R N -0.175 120.084 120.500 -0.402 0.000 2.073 228 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 228 R C 1.966 178.143 176.300 -0.203 0.000 1.134 228 R CA 1.622 57.378 56.100 -0.573 0.000 0.952 228 R CB -0.470 29.124 30.300 -1.177 0.000 0.850 228 R HN 0.507 nan 8.270 nan 0.000 0.433 229 L N 0.308 121.415 121.223 -0.192 0.000 2.079 229 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 229 L C 2.739 179.576 176.870 -0.056 0.000 1.081 229 L CA 1.385 56.161 54.840 -0.107 0.000 0.752 229 L CB -0.616 41.389 42.059 -0.091 0.000 0.896 229 L HN 0.360 nan 8.230 nan 0.000 0.433 230 A N -0.313 122.451 122.820 -0.092 0.000 1.898 230 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 230 A C 2.341 179.782 177.584 -0.238 0.000 1.181 230 A CA 1.541 53.516 52.037 -0.105 0.000 0.620 230 A CB -0.743 18.088 19.000 -0.281 0.000 0.819 230 A HN 0.170 nan 8.150 nan 0.000 0.442 231 V N 0.402 120.164 119.914 -0.253 0.000 2.295 231 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 231 V C 2.387 178.513 176.094 0.054 0.000 1.049 231 V CA 2.325 64.555 62.300 -0.116 0.000 1.024 231 V CB -0.973 30.971 31.823 0.201 0.000 0.648 231 V HN 0.644 nan 8.190 nan 0.000 0.447 232 E N 0.320 120.567 120.200 0.080 0.000 2.118 232 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 232 E C 2.299 178.886 176.600 -0.023 0.000 0.992 232 E CA 1.291 57.708 56.400 0.029 0.000 0.804 232 E CB -0.461 29.219 29.700 -0.034 0.000 0.741 232 E HN 0.670 nan 8.360 nan 0.000 0.458 233 G N 1.244 110.064 108.800 0.033 0.000 2.394 233 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 233 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 233 G C 1.593 176.547 174.900 0.089 0.000 1.176 233 G CA 0.285 45.477 45.100 0.153 0.000 0.786 233 G HN 0.067 nan 8.290 nan 0.000 0.533 234 L N -0.943 120.160 121.223 -0.201 0.000 2.042 234 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 234 L C 2.646 179.398 176.870 -0.196 0.000 1.076 234 L CA 1.383 55.920 54.840 -0.506 0.000 0.749 234 L CB -0.330 41.309 42.059 -0.700 0.000 0.893 234 L HN 0.468 nan 8.230 nan 0.000 0.432 235 W N 0.592 121.720 121.300 -0.288 0.000 2.408 235 W HA -0.120 4.540 4.660 -0.000 0.000 0.311 235 W C 2.252 178.624 176.519 -0.245 0.000 1.190 235 W CA 1.137 58.330 57.345 -0.254 0.000 1.321 235 W CB -0.258 29.081 29.460 -0.201 0.000 1.143 235 W HN 0.082 nan 8.180 nan 0.000 0.501 236 Q N -0.188 119.468 119.800 -0.241 0.000 2.352 236 Q HA 0.068 4.407 4.340 -0.000 0.000 0.212 236 Q C 1.344 177.182 176.000 -0.270 0.000 0.888 236 Q CA 0.627 56.185 55.803 -0.408 0.000 0.934 236 Q CB 0.477 28.861 28.738 -0.590 0.000 1.093 236 Q HN 0.510 nan 8.270 nan 0.000 0.523 237 E N 0.137 120.277 120.200 -0.101 0.000 2.476 237 E HA 0.109 4.459 4.350 -0.000 0.000 0.199 237 E C -0.312 176.372 176.600 0.139 0.000 1.021 237 E CA -0.028 56.406 56.400 0.057 0.000 0.907 237 E CB 1.221 30.989 29.700 0.113 0.000 0.974 237 E HN -0.092 nan 8.360 nan 0.000 0.489 238 V N 1.664 121.581 119.914 0.005 0.000 2.347 238 V HA 0.149 4.269 4.120 -0.000 0.000 0.280 238 V C -0.112 175.944 176.094 -0.063 0.000 1.021 238 V CA -0.207 62.117 62.300 0.041 0.000 0.847 238 V CB 0.780 32.566 31.823 -0.062 0.000 0.990 238 V HN 0.147 nan 8.190 nan 0.000 0.444 239 F N 0.604 120.553 119.950 -0.002 0.000 2.714 239 F HA 0.210 4.737 4.527 -0.000 0.000 0.294 239 F C 1.323 177.146 175.800 0.039 0.000 1.120 239 F CA -0.123 57.888 58.000 0.018 0.000 1.398 239 F CB 0.343 39.355 39.000 0.020 0.000 1.120 239 F HN 0.457 nan 8.300 nan 0.000 0.589 240 D N 1.095 121.585 120.400 0.150 0.000 2.338 240 D HA -0.083 4.557 4.640 -0.000 0.000 0.255 240 D C 1.288 177.571 176.300 -0.029 0.000 1.237 240 D CA -0.310 53.721 54.000 0.052 0.000 0.883 240 D CB 0.463 41.251 40.800 -0.021 0.000 1.087 240 D HN 0.346 nan 8.370 nan 0.000 0.485 241 W N 4.480 125.777 121.300 -0.004 0.000 2.364 241 W HA -0.144 4.516 4.660 -0.000 0.000 0.281 241 W C 0.630 177.160 176.519 0.018 0.000 1.219 241 W CA 0.062 57.389 57.345 -0.030 0.000 1.220 241 W CB -0.758 28.679 29.460 -0.037 0.000 1.127 241 W HN 0.302 nan 8.180 nan 0.000 0.556 242 N N 1.226 119.620 118.700 -0.509 0.000 2.290 242 N HA -0.152 4.588 4.740 -0.000 0.000 0.179 242 N C 1.771 177.135 175.510 -0.243 0.000 1.016 242 N CA 1.467 54.389 53.050 -0.213 0.000 0.871 242 N CB -0.481 37.903 38.487 -0.172 0.000 0.987 242 N HN 0.390 nan 8.380 nan 0.000 0.431 243 E N 0.810 120.545 120.200 -0.775 0.000 2.085 243 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 243 E C 1.861 178.066 176.600 -0.658 0.000 0.994 243 E CA 1.014 56.514 56.400 -1.501 0.000 0.801 243 E CB 0.027 28.779 29.700 -1.580 0.000 0.743 243 E HN 0.096 nan 8.360 nan 0.000 0.453 244 S N -0.214 115.235 115.700 -0.418 0.000 2.354 244 S HA -0.192 4.278 4.470 -0.000 0.000 0.219 244 S C 2.079 176.498 174.600 -0.302 0.000 1.035 244 S CA 1.613 59.600 58.200 -0.353 0.000 1.037 244 S CB -0.444 62.615 63.200 -0.235 0.000 0.956 244 S HN 0.449 nan 8.310 nan 0.000 0.428 245 A N 0.525 123.290 122.820 -0.092 0.000 1.883 245 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 245 A C 2.074 179.685 177.584 0.045 0.000 1.186 245 A CA 1.820 53.939 52.037 0.137 0.000 0.624 245 A CB -1.170 18.178 19.000 0.580 0.000 0.822 245 A HN 0.710 nan 8.150 nan 0.000 0.444 246 F N 1.250 120.998 119.950 -0.336 0.000 2.102 246 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 246 F C 2.490 178.136 175.800 -0.257 0.000 1.105 246 F CA 2.061 59.736 58.000 -0.543 0.000 1.239 246 F CB -0.273 38.365 39.000 -0.605 0.000 0.991 246 F HN 0.186 nan 8.300 nan 0.000 0.474 247 S N -0.199 115.391 115.700 -0.183 0.000 2.423 247 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 247 S C 2.103 176.454 174.600 -0.415 0.000 1.014 247 S CA 1.022 59.035 58.200 -0.312 0.000 0.965 247 S CB -0.378 62.459 63.200 -0.605 0.000 0.785 247 S HN 0.254 nan 8.310 nan 0.000 0.495 248 V N 1.842 121.486 119.914 -0.449 0.000 2.244 248 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 248 V C 2.188 178.051 176.094 -0.384 0.000 1.042 248 V CA 1.597 63.639 62.300 -0.430 0.000 1.006 248 V CB -0.620 30.837 31.823 -0.609 0.000 0.641 248 V HN 0.556 nan 8.190 nan 0.000 0.446 249 H N -0.197 118.766 119.070 -0.179 0.000 2.448 249 H HA 0.206 4.762 4.556 -0.000 0.000 0.292 249 H C 2.044 177.183 175.328 -0.314 0.000 1.035 249 H CA 1.403 57.336 56.048 -0.192 0.000 1.349 249 H CB -0.001 29.590 29.762 -0.285 0.000 1.425 249 H HN 0.466 nan 8.280 nan 0.000 0.539 250 A N 0.569 123.146 122.820 -0.405 0.000 2.308 250 A HA 0.315 4.634 4.320 -0.000 0.000 0.217 250 A C 1.657 179.007 177.584 -0.389 0.000 1.216 250 A CA 0.167 51.858 52.037 -0.576 0.000 0.864 250 A CB 0.325 18.864 19.000 -0.768 0.000 0.902 250 A HN 0.153 nan 8.150 nan 0.000 0.499 251 V N -2.806 116.925 119.914 -0.305 0.000 4.178 251 V HA 0.027 4.147 4.120 -0.000 0.000 0.173 251 V C 1.674 177.647 176.094 -0.202 0.000 1.265 251 V CA 0.571 62.762 62.300 -0.182 0.000 1.269 251 V CB -1.166 30.641 31.823 -0.026 0.000 1.466 251 V HN 0.454 nan 8.190 nan 0.000 0.573 252 Y N 1.597 121.780 120.300 -0.195 0.000 2.089 252 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 252 Y C 2.363 178.273 175.900 0.017 0.000 1.139 252 Y CA 2.696 60.741 58.100 -0.092 0.000 1.123 252 Y CB -0.052 38.336 38.460 -0.120 0.000 0.980 252 Y HN 0.447 nan 8.280 nan 0.000 0.493 253 D N -0.285 120.083 120.400 -0.054 0.000 2.224 253 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 253 D C 1.967 178.308 176.300 0.069 0.000 0.965 253 D CA 1.059 55.070 54.000 0.018 0.000 0.852 253 D CB -0.209 40.721 40.800 0.217 0.000 0.947 253 D HN 0.444 nan 8.370 nan 0.000 0.494 254 A N -0.574 122.265 122.820 0.031 0.000 2.014 254 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 254 A C 2.078 179.611 177.584 -0.084 0.000 1.163 254 A CA 0.672 52.750 52.037 0.069 0.000 0.652 254 A CB -0.175 18.691 19.000 -0.223 0.000 0.808 254 A HN 0.306 nan 8.150 nan 0.000 0.449 255 L N -3.231 117.845 121.223 -0.244 0.000 2.416 255 L HA 0.181 4.521 4.340 -0.000 0.000 0.188 255 L C 2.258 179.041 176.870 -0.145 0.000 1.145 255 L CA 0.599 55.289 54.840 -0.250 0.000 0.826 255 L CB -0.678 41.108 42.059 -0.456 0.000 1.064 255 L HN 0.367 nan 8.230 nan 0.000 0.490 256 F N 1.290 121.023 119.950 -0.360 0.000 2.051 256 F HA -0.110 4.417 4.527 -0.000 0.000 0.296 256 F C 2.192 177.871 175.800 -0.202 0.000 1.122 256 F CA 1.808 59.609 58.000 -0.331 0.000 1.201 256 F CB -0.812 37.813 39.000 -0.625 0.000 0.978 256 F HN 0.022 nan 8.300 nan 0.000 0.472 257 G N -0.260 108.397 108.800 -0.238 0.000 2.476 257 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 257 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 257 G C 1.529 176.299 174.900 -0.218 0.000 1.164 257 G CA 0.835 45.879 45.100 -0.095 0.000 0.768 257 G HN 0.360 nan 8.290 nan 0.000 0.560 258 Q N -0.537 119.101 119.800 -0.270 0.000 2.124 258 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 258 Q C 2.221 178.112 176.000 -0.183 0.000 0.977 258 Q CA 0.902 56.519 55.803 -0.310 0.000 0.850 258 Q CB -0.436 28.119 28.738 -0.306 0.000 0.901 258 Q HN 0.579 nan 8.270 nan 0.000 0.429 259 F N 0.590 120.366 119.950 -0.290 0.000 2.084 259 F HA -0.188 4.338 4.527 -0.000 0.000 0.296 259 F C 2.194 177.823 175.800 -0.285 0.000 1.111 259 F CA 0.975 58.837 58.000 -0.228 0.000 1.224 259 F CB -0.295 38.573 39.000 -0.220 0.000 0.991 259 F HN -0.196 nan 8.300 nan 0.000 0.471 260 V N 1.214 120.821 119.914 -0.511 0.000 2.233 260 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 260 V C 2.548 178.520 176.094 -0.205 0.000 1.050 260 V CA 2.452 64.367 62.300 -0.643 0.000 1.010 260 V CB -0.745 30.402 31.823 -1.126 0.000 0.637 260 V HN 0.282 nan 8.190 nan 0.000 0.444 261 R N -0.650 119.712 120.500 -0.229 0.000 2.070 261 R HA -0.155 4.184 4.340 -0.000 0.000 0.233 261 R C 2.569 178.843 176.300 -0.042 0.000 1.137 261 R CA 1.928 58.017 56.100 -0.018 0.000 0.945 261 R CB -0.330 29.988 30.300 0.029 0.000 0.845 261 R HN 0.411 nan 8.270 nan 0.000 0.430 262 R N 0.338 120.761 120.500 -0.128 0.000 2.087 262 R HA -0.027 4.313 4.340 -0.000 0.000 0.216 262 R C 1.578 177.772 176.300 -0.177 0.000 1.114 262 R CA 0.741 56.764 56.100 -0.128 0.000 1.002 262 R CB 0.318 30.546 30.300 -0.120 0.000 0.903 262 R HN 0.044 nan 8.270 nan 0.000 0.445 263 E N -0.463 119.551 120.200 -0.309 0.000 2.427 263 E HA -0.090 4.259 4.350 -0.000 0.000 0.196 263 E C 0.895 177.243 176.600 -0.419 0.000 1.028 263 E CA 0.605 56.749 56.400 -0.426 0.000 0.864 263 E CB 0.172 29.459 29.700 -0.687 0.000 0.813 263 E HN 0.293 nan 8.360 nan 0.000 0.514 264 F N -1.055 118.610 119.950 -0.476 0.000 2.515 264 F HA 0.124 4.650 4.527 -0.000 0.000 0.267 264 F C 1.687 177.318 175.800 -0.282 0.000 0.923 264 F CA 0.060 57.833 58.000 -0.378 0.000 1.107 264 F CB -0.375 38.360 39.000 -0.442 0.000 1.175 264 F HN -0.188 nan 8.300 nan 0.000 0.742 265 F N 1.240 121.358 119.950 0.280 0.000 2.075 265 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 265 F C 2.645 178.416 175.800 -0.049 0.000 1.113 265 F CA 1.884 59.994 58.000 0.183 0.000 1.218 265 F CB -0.878 38.093 39.000 -0.049 0.000 0.984 265 F HN 0.118 nan 8.300 nan 0.000 0.472 266 Q N 0.726 120.547 119.800 0.035 0.000 2.050 266 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 266 Q C 2.293 178.233 176.000 -0.100 0.000 0.980 266 Q CA 1.781 57.555 55.803 -0.050 0.000 0.840 266 Q CB -0.246 28.451 28.738 -0.068 0.000 0.898 266 Q HN 0.258 nan 8.270 nan 0.000 0.424 267 R N -0.753 119.660 120.500 -0.145 0.000 2.092 267 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 267 R C 1.766 177.916 176.300 -0.250 0.000 1.119 267 R CA 1.425 57.414 56.100 -0.184 0.000 0.970 267 R CB -0.004 30.181 30.300 -0.191 0.000 0.864 267 R HN 0.366 nan 8.270 nan 0.000 0.440 268 L N -1.002 120.016 121.223 -0.341 0.000 2.470 268 L HA 0.249 4.589 4.340 -0.000 0.000 0.219 268 L C 2.462 178.965 176.870 -0.612 0.000 1.071 268 L CA 0.409 54.969 54.840 -0.466 0.000 0.850 268 L CB -0.271 41.421 42.059 -0.612 0.000 1.040 268 L HN 0.166 nan 8.230 nan 0.000 0.475 269 A N 1.549 124.076 122.820 -0.488 0.000 1.873 269 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 269 A C -0.066 177.293 177.584 -0.375 0.000 1.193 269 A CA 1.944 53.685 52.037 -0.494 0.000 0.629 269 A CB -1.816 17.255 19.000 0.119 0.000 0.826 269 A HN 0.232 nan 8.150 nan 0.000 0.447 270 P HA -0.185 nan 4.420 nan 0.000 0.217 270 P C 1.330 178.481 177.300 -0.249 0.000 1.151 270 P CA 1.502 64.499 63.100 -0.172 0.000 0.849 270 P CB -0.165 31.450 31.700 -0.142 0.000 0.787 271 R N -1.983 118.285 120.500 -0.387 0.000 2.193 271 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 271 R C 0.883 176.763 176.300 -0.701 0.000 1.110 271 R CA 0.944 56.714 56.100 -0.549 0.000 0.988 271 R CB -0.538 29.333 30.300 -0.715 0.000 0.871 271 R HN 0.287 nan 8.270 nan 0.000 0.458 272 F N -0.321 119.342 119.950 -0.479 0.000 2.750 272 F HA 0.303 4.830 4.527 -0.000 0.000 0.297 272 F C 1.231 176.930 175.800 -0.169 0.000 1.138 272 F CA -0.028 57.758 58.000 -0.357 0.000 1.346 272 F CB 0.901 39.553 39.000 -0.580 0.000 0.965 272 F HN 0.079 nan 8.300 nan 0.000 0.514 273 G N 0.992 109.777 108.800 -0.025 0.000 2.179 273 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 273 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 273 G C -0.291 174.687 174.900 0.131 0.000 1.010 273 G CA 0.381 45.512 45.100 0.051 0.000 0.736 273 G HN 0.411 nan 8.290 nan 0.000 0.513 274 D N -0.144 120.321 120.400 0.108 0.000 2.454 274 D HA 0.413 5.053 4.640 -0.000 0.000 0.225 274 D C 1.052 177.461 176.300 0.182 0.000 1.081 274 D CA -0.843 53.289 54.000 0.221 0.000 0.864 274 D CB 0.094 41.101 40.800 0.345 0.000 1.040 274 D HN 0.028 nan 8.370 nan 0.000 0.517 275 N N 3.209 122.055 118.700 0.244 0.000 2.254 275 N HA -0.005 4.735 4.740 -0.000 0.000 0.190 275 N C 1.356 177.012 175.510 0.244 0.000 1.107 275 N CA -0.094 53.093 53.050 0.229 0.000 0.869 275 N CB 0.545 39.204 38.487 0.286 0.000 0.983 275 N HN 0.391 nan 8.380 nan 0.000 0.487 276 L N 1.203 122.549 121.223 0.205 0.000 2.007 276 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 276 L C 1.940 178.972 176.870 0.270 0.000 1.073 276 L CA 1.857 56.750 54.840 0.088 0.000 0.744 276 L CB -1.106 40.933 42.059 -0.033 0.000 0.898 276 L HN -0.026 nan 8.230 nan 0.000 0.435 277 T N 0.483 115.184 114.554 0.246 0.000 2.746 277 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 277 T C -0.532 174.233 174.700 0.109 0.000 1.039 277 T CA 1.771 63.977 62.100 0.177 0.000 1.142 277 T CB -1.253 67.583 68.868 -0.054 0.000 0.866 277 T HN 0.294 nan 8.240 nan 0.000 0.444 278 P HA -0.066 nan 4.420 nan 0.000 0.219 278 P C 1.173 178.441 177.300 -0.054 0.000 1.146 278 P CA 0.668 63.764 63.100 -0.008 0.000 0.808 278 P CB -0.171 31.530 31.700 0.001 0.000 0.779 279 F N -0.471 119.349 119.950 -0.217 0.000 2.069 279 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 279 F C 1.900 177.420 175.800 -0.467 0.000 1.113 279 F CA 1.685 59.377 58.000 -0.514 0.000 1.214 279 F CB -0.907 37.522 39.000 -0.952 0.000 0.978 279 F HN -0.199 nan 8.300 nan 0.000 0.474 280 F N 0.351 120.306 119.950 0.008 0.000 2.186 280 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 280 F C 2.310 178.053 175.800 -0.094 0.000 1.090 280 F CA 1.247 59.231 58.000 -0.028 0.000 1.307 280 F CB -0.717 38.390 39.000 0.179 0.000 1.019 280 F HN -0.046 nan 8.300 nan 0.000 0.489 281 I N 0.018 120.637 120.570 0.082 0.000 2.361 281 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 281 I C 1.918 177.981 176.117 -0.090 0.000 1.133 281 I CA 0.823 62.138 61.300 0.024 0.000 1.413 281 I CB -0.475 37.490 38.000 -0.059 0.000 1.073 281 I HN 0.150 nan 8.210 nan 0.000 0.424 282 N N 0.738 119.317 118.700 -0.202 0.000 2.166 282 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 282 N C 1.830 177.162 175.510 -0.297 0.000 1.019 282 N CA 1.247 54.150 53.050 -0.244 0.000 0.856 282 N CB -0.245 38.036 38.487 -0.343 0.000 0.993 282 N HN 0.487 nan 8.380 nan 0.000 0.426 283 Q N 0.371 119.919 119.800 -0.419 0.000 2.020 283 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 283 Q C 2.137 177.647 176.000 -0.817 0.000 0.982 283 Q CA 1.604 57.022 55.803 -0.641 0.000 0.838 283 Q CB -0.187 28.198 28.738 -0.590 0.000 0.899 283 Q HN 0.388 nan 8.270 nan 0.000 0.423 284 A N 0.780 123.364 122.820 -0.392 0.000 1.908 284 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 284 A C 2.040 179.652 177.584 0.046 0.000 1.181 284 A CA 1.346 53.312 52.037 -0.118 0.000 0.627 284 A CB -0.375 18.705 19.000 0.134 0.000 0.818 284 A HN 0.259 nan 8.150 nan 0.000 0.445 285 Q N -0.635 119.172 119.800 0.013 0.000 2.123 285 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 285 Q C 2.191 178.286 176.000 0.159 0.000 0.966 285 Q CA 1.866 57.733 55.803 0.107 0.000 0.845 285 Q CB -1.138 27.617 28.738 0.029 0.000 0.907 285 Q HN 0.661 nan 8.270 nan 0.000 0.439 286 T N 0.820 115.399 114.554 0.042 0.000 2.746 286 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 286 T C 1.767 176.641 174.700 0.290 0.000 1.039 286 T CA 1.165 63.331 62.100 0.111 0.000 1.142 286 T CB -0.402 68.489 68.868 0.038 0.000 0.866 286 T HN 0.401 nan 8.240 nan 0.000 0.444 287 Y N -0.283 120.092 120.300 0.125 0.000 2.181 287 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 287 Y C 2.323 178.319 175.900 0.160 0.000 1.146 287 Y CA 0.546 58.731 58.100 0.141 0.000 1.164 287 Y CB -0.370 38.178 38.460 0.146 0.000 0.982 287 Y HN 0.160 nan 8.280 nan 0.000 0.515 288 F N 1.568 121.670 119.950 0.254 0.000 2.102 288 F HA -0.268 4.258 4.527 -0.000 0.000 0.298 288 F C 2.356 178.245 175.800 0.147 0.000 1.105 288 F CA 1.512 59.626 58.000 0.189 0.000 1.239 288 F CB -0.294 38.808 39.000 0.170 0.000 0.991 288 F HN -0.031 nan 8.300 nan 0.000 0.474 289 Q N 0.411 120.362 119.800 0.252 0.000 2.167 289 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 289 Q C 2.486 178.511 176.000 0.041 0.000 0.970 289 Q CA 1.538 57.424 55.803 0.137 0.000 0.855 289 Q CB -0.380 28.476 28.738 0.197 0.000 0.911 289 Q HN 0.546 nan 8.270 nan 0.000 0.438 290 I N 0.303 120.924 120.570 0.086 0.000 2.233 290 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 290 I C 2.284 178.419 176.117 0.031 0.000 1.093 290 I CA 0.966 62.320 61.300 0.090 0.000 1.380 290 I CB -0.378 37.711 38.000 0.149 0.000 1.067 290 I HN 0.051 nan 8.210 nan 0.000 0.413 291 A N 0.708 123.481 122.820 -0.078 0.000 1.902 291 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 291 A C 2.368 179.628 177.584 -0.540 0.000 1.181 291 A CA 1.927 53.725 52.037 -0.399 0.000 0.623 291 A CB -0.582 18.062 19.000 -0.594 0.000 0.818 291 A HN 0.350 nan 8.150 nan 0.000 0.443 292 K N -0.397 119.740 120.400 -0.439 0.000 2.074 292 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 292 K C 2.203 178.722 176.600 -0.136 0.000 1.048 292 K CA 1.874 57.972 56.287 -0.315 0.000 0.926 292 K CB -0.219 32.132 32.500 -0.247 0.000 0.713 292 K HN 0.673 nan 8.250 nan 0.000 0.444 293 Q N -0.803 118.967 119.800 -0.049 0.000 2.084 293 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 293 Q C 2.177 178.254 176.000 0.128 0.000 0.978 293 Q CA 1.484 57.319 55.803 0.054 0.000 0.844 293 Q CB -0.176 28.613 28.738 0.084 0.000 0.898 293 Q HN 0.530 nan 8.270 nan 0.000 0.426 294 G N 0.146 109.058 108.800 0.187 0.000 2.402 294 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 294 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 294 G C 1.522 176.652 174.900 0.383 0.000 1.162 294 G CA 0.627 46.019 45.100 0.487 0.000 0.777 294 G HN 0.185 nan 8.290 nan 0.000 0.539 295 V N 0.621 120.467 119.914 -0.112 0.000 2.287 295 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 295 V C 2.934 179.006 176.094 -0.037 0.000 1.053 295 V CA 2.314 64.493 62.300 -0.201 0.000 1.027 295 V CB -0.589 30.971 31.823 -0.438 0.000 0.646 295 V HN 0.433 nan 8.190 nan 0.000 0.447 296 Q N -0.615 119.154 119.800 -0.052 0.000 2.084 296 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 296 Q C 2.079 178.115 176.000 0.060 0.000 0.978 296 Q CA 2.042 57.821 55.803 -0.041 0.000 0.844 296 Q CB -0.244 28.577 28.738 0.139 0.000 0.898 296 Q HN 0.755 nan 8.270 nan 0.000 0.426 297 D N 0.072 120.563 120.400 0.152 0.000 2.117 297 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 297 D C 1.736 178.144 176.300 0.181 0.000 0.987 297 D CA 0.683 54.813 54.000 0.217 0.000 0.829 297 D CB 0.067 41.053 40.800 0.310 0.000 0.961 297 D HN 0.093 nan 8.370 nan 0.000 0.460 298 L N -0.536 120.725 121.223 0.064 0.000 1.988 298 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 298 L C 1.771 178.454 176.870 -0.312 0.000 1.071 298 L CA 1.706 56.394 54.840 -0.253 0.000 0.744 298 L CB -1.029 40.619 42.059 -0.685 0.000 0.893 298 L HN 0.201 nan 8.230 nan 0.000 0.433 299 Y N -2.227 118.068 120.300 -0.007 0.000 2.395 299 Y HA -0.130 4.420 4.550 -0.000 0.000 0.293 299 Y C 1.887 177.829 175.900 0.070 0.000 1.123 299 Y CA 1.576 59.670 58.100 -0.011 0.000 1.227 299 Y CB -0.249 38.224 38.460 0.021 0.000 1.012 299 Y HN 0.227 nan 8.280 nan 0.000 0.552 300 Y N -1.709 118.754 120.300 0.272 0.000 2.351 300 Y HA -0.047 4.502 4.550 -0.000 0.000 0.291 300 Y C 2.381 178.352 175.900 0.118 0.000 1.153 300 Y CA 0.171 58.382 58.100 0.186 0.000 1.193 300 Y CB -0.447 38.111 38.460 0.162 0.000 1.187 300 Y HN -0.030 nan 8.280 nan 0.000 0.524 301 N N 0.220 119.072 118.700 0.254 0.000 2.043 301 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 301 N C 1.551 177.124 175.510 0.106 0.000 1.037 301 N CA 1.901 55.047 53.050 0.158 0.000 0.851 301 N CB -0.158 38.413 38.487 0.140 0.000 1.027 301 N HN 0.283 nan 8.380 nan 0.000 0.422 302 C N 0.030 119.381 119.300 0.086 0.000 2.522 302 C HA 0.153 4.613 4.460 -0.000 0.000 0.280 302 C C 2.702 177.697 174.990 0.008 0.000 1.303 302 C CA -0.009 59.031 59.018 0.036 0.000 1.709 302 C CB -1.006 26.751 27.740 0.027 0.000 2.071 302 C HN 0.437 nan 8.230 nan 0.000 0.492 303 L N 0.690 121.924 121.223 0.019 0.000 2.185 303 L HA 0.177 4.517 4.340 -0.000 0.000 0.198 303 L C 2.818 179.744 176.870 0.094 0.000 1.079 303 L CA 1.503 56.354 54.840 0.017 0.000 0.780 303 L CB -1.346 40.724 42.059 0.018 0.000 0.955 303 L HN 0.407 nan 8.230 nan 0.000 0.462 304 G N -0.484 108.418 108.800 0.170 0.000 2.470 304 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.220 304 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.220 304 G C 0.682 175.662 174.900 0.132 0.000 1.121 304 G CA 0.833 46.043 45.100 0.183 0.000 0.766 304 G HN 0.304 nan 8.290 nan 0.000 0.553 305 D N -0.060 120.413 120.400 0.120 0.000 2.479 305 D HA 0.090 4.730 4.640 -0.000 0.000 0.218 305 D C 0.115 176.454 176.300 0.064 0.000 1.177 305 D CA -0.406 53.645 54.000 0.085 0.000 0.830 305 D CB 0.251 41.103 40.800 0.086 0.000 1.014 305 D HN 0.220 nan 8.370 nan 0.000 0.503 306 D N 2.327 122.770 120.400 0.073 0.000 2.531 306 D HA -0.048 4.591 4.640 -0.000 0.000 0.239 306 D C -1.199 175.131 176.300 0.049 0.000 1.144 306 D CA -0.962 53.080 54.000 0.071 0.000 0.869 306 D CB 1.810 42.684 40.800 0.124 0.000 1.160 306 D HN -0.000 nan 8.370 nan 0.000 0.484 307 P HA -0.125 nan 4.420 nan 0.000 0.226 307 P C 0.578 177.834 177.300 -0.073 0.000 1.146 307 P CA 1.010 64.102 63.100 -0.013 0.000 0.773 307 P CB 0.573 32.268 31.700 -0.008 0.000 0.772 308 E N -1.521 118.610 120.200 -0.114 0.000 2.367 308 E HA 0.179 4.529 4.350 -0.000 0.000 0.204 308 E C 0.591 176.806 176.600 -0.642 0.000 0.840 308 E CA 0.387 56.536 56.400 -0.417 0.000 1.051 308 E CB -0.005 29.347 29.700 -0.580 0.000 1.051 308 E HN 0.120 nan 8.360 nan 0.000 0.509 309 F N 0.008 119.959 119.950 0.003 0.000 2.791 309 F HA 0.363 4.890 4.527 -0.000 0.000 0.308 309 F C 1.729 177.576 175.800 0.079 0.000 1.138 309 F CA -0.164 57.872 58.000 0.060 0.000 1.294 309 F CB 0.438 39.475 39.000 0.063 0.000 0.975 309 F HN -0.082 nan 8.300 nan 0.000 0.512 310 S N 0.895 116.672 115.700 0.129 0.000 2.351 310 S HA -0.220 4.250 4.470 -0.000 0.000 0.220 310 S C 1.814 176.463 174.600 0.082 0.000 1.035 310 S CA 2.424 60.680 58.200 0.093 0.000 1.031 310 S CB -0.153 63.076 63.200 0.048 0.000 0.928 310 S HN 0.385 nan 8.310 nan 0.000 0.433 311 D N -0.477 119.964 120.400 0.068 0.000 2.104 311 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 311 D C 1.646 177.986 176.300 0.067 0.000 0.994 311 D CA 1.510 55.542 54.000 0.054 0.000 0.830 311 D CB -0.524 40.304 40.800 0.046 0.000 0.959 311 D HN 0.581 nan 8.370 nan 0.000 0.452 312 Y N 1.821 122.139 120.300 0.030 0.000 2.070 312 Y HA -0.254 4.295 4.550 -0.000 0.000 0.280 312 Y C 1.853 177.739 175.900 -0.023 0.000 1.148 312 Y CA 1.664 59.787 58.100 0.038 0.000 1.125 312 Y CB -0.448 38.100 38.460 0.147 0.000 0.975 312 Y HN -0.087 nan 8.280 nan 0.000 0.492 313 N N 0.462 119.105 118.700 -0.095 0.000 2.149 313 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 313 N C 1.881 177.213 175.510 -0.296 0.000 1.019 313 N CA 1.713 54.613 53.050 -0.250 0.000 0.857 313 N CB -0.405 38.068 38.487 -0.023 0.000 0.997 313 N HN 0.487 nan 8.380 nan 0.000 0.426 314 R N 0.063 120.477 120.500 -0.143 0.000 2.092 314 R HA 0.007 4.346 4.340 -0.000 0.000 0.231 314 R C 2.023 178.224 176.300 -0.164 0.000 1.119 314 R CA 1.253 57.293 56.100 -0.100 0.000 0.970 314 R CB -0.526 29.766 30.300 -0.014 0.000 0.864 314 R HN 0.205 nan 8.270 nan 0.000 0.440 315 T N 1.006 115.436 114.554 -0.207 0.000 2.708 315 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 315 T C 2.061 176.554 174.700 -0.344 0.000 1.037 315 T CA 1.439 63.416 62.100 -0.206 0.000 1.146 315 T CB -0.184 68.571 68.868 -0.188 0.000 0.865 315 T HN -0.013 nan 8.240 nan 0.000 0.435 316 V N 1.606 121.160 119.914 -0.600 0.000 2.287 316 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 316 V C 2.502 177.965 176.094 -1.051 0.000 1.053 316 V CA 1.801 63.573 62.300 -0.880 0.000 1.027 316 V CB -0.617 30.524 31.823 -1.137 0.000 0.646 316 V HN 0.491 nan 8.190 nan 0.000 0.447 317 M N -1.029 118.046 119.600 -0.876 0.000 2.229 317 M HA -0.142 4.337 4.480 -0.000 0.000 0.264 317 M C 2.433 178.596 176.300 -0.228 0.000 1.063 317 M CA 1.620 56.440 55.300 -0.801 0.000 1.114 317 M CB -0.443 31.694 32.600 -0.771 0.000 1.387 317 M HN 0.204 nan 8.290 nan 0.000 0.420 318 R N 0.169 120.620 120.500 -0.081 0.000 2.092 318 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 318 R C 2.104 178.519 176.300 0.192 0.000 1.119 318 R CA 1.183 57.399 56.100 0.195 0.000 0.970 318 R CB -0.557 29.872 30.300 0.215 0.000 0.864 318 R HN 0.443 nan 8.270 nan 0.000 0.440 319 N N 0.581 119.288 118.700 0.012 0.000 2.043 319 N HA -0.198 4.541 4.740 -0.000 0.000 0.193 319 N C 1.500 177.150 175.510 0.234 0.000 1.037 319 N CA 1.377 54.464 53.050 0.062 0.000 0.851 319 N CB -0.126 38.313 38.487 -0.080 0.000 1.027 319 N HN 0.226 nan 8.380 nan 0.000 0.422 320 W N 1.332 122.679 121.300 0.078 0.000 2.363 320 W HA 0.008 4.668 4.660 -0.000 0.000 0.296 320 W C 2.440 179.152 176.519 0.322 0.000 1.212 320 W CA 0.973 58.446 57.345 0.212 0.000 1.260 320 W CB -1.463 28.112 29.460 0.192 0.000 1.131 320 W HN 0.097 nan 8.180 nan 0.000 0.530 321 T N -0.258 114.581 114.554 0.475 0.000 2.746 321 T HA -0.101 4.248 4.350 -0.000 0.000 0.267 321 T C 2.075 176.833 174.700 0.097 0.000 1.039 321 T CA 1.938 64.178 62.100 0.234 0.000 1.142 321 T CB -0.779 67.972 68.868 -0.196 0.000 0.866 321 T HN 0.261 nan 8.240 nan 0.000 0.444 322 G N 1.287 110.205 108.800 0.198 0.000 2.408 322 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 322 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 322 G C 1.475 176.459 174.900 0.139 0.000 1.150 322 G CA 0.931 46.197 45.100 0.277 0.000 0.776 322 G HN 0.479 nan 8.290 nan 0.000 0.542 323 K N -0.656 119.802 120.400 0.097 0.000 2.057 323 K HA -0.111 4.208 4.320 -0.000 0.000 0.207 323 K C 1.958 178.355 176.600 -0.338 0.000 1.049 323 K CA 1.224 57.425 56.287 -0.145 0.000 0.931 323 K CB -0.263 32.126 32.500 -0.184 0.000 0.714 323 K HN 0.496 nan 8.250 nan 0.000 0.440 324 W N 0.266 121.618 121.300 0.086 0.000 3.211 324 W HA 0.119 4.779 4.660 -0.000 0.000 0.292 324 W C 1.516 178.042 176.519 0.012 0.000 1.268 324 W CA -0.661 56.705 57.345 0.034 0.000 1.702 324 W CB 0.141 29.618 29.460 0.028 0.000 1.092 324 W HN 0.110 nan 8.180 nan 0.000 0.643 325 L N 1.037 122.355 121.223 0.158 0.000 2.093 325 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 325 L C 2.271 179.173 176.870 0.052 0.000 1.085 325 L CA 2.111 56.983 54.840 0.054 0.000 0.755 325 L CB -0.828 41.274 42.059 0.072 0.000 0.904 325 L HN 0.079 nan 8.230 nan 0.000 0.435 326 E N -0.518 119.713 120.200 0.053 0.000 2.031 326 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 326 E C -0.522 176.094 176.600 0.026 0.000 0.994 326 E CA 1.508 57.925 56.400 0.027 0.000 0.800 326 E CB -0.753 28.946 29.700 -0.002 0.000 0.752 326 E HN 0.359 nan 8.360 nan 0.000 0.447 327 P HA -0.084 nan 4.420 nan 0.000 0.218 327 P C 1.037 178.405 177.300 0.114 0.000 1.149 327 P CA 1.537 64.674 63.100 0.061 0.000 0.817 327 P CB 0.024 31.785 31.700 0.102 0.000 0.785 328 T N -0.737 113.918 114.554 0.169 0.000 2.821 328 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 328 T C 1.745 176.488 174.700 0.071 0.000 1.046 328 T CA 0.944 63.158 62.100 0.190 0.000 1.139 328 T CB -0.761 68.191 68.868 0.140 0.000 0.871 328 T HN 0.076 nan 8.240 nan 0.000 0.454 329 I N 1.302 121.887 120.570 0.025 0.000 2.252 329 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 329 I C 2.898 179.028 176.117 0.021 0.000 1.102 329 I CA 0.950 62.251 61.300 0.000 0.000 1.385 329 I CB -0.431 37.566 38.000 -0.005 0.000 1.064 329 I HN 0.188 nan 8.210 nan 0.000 0.414 330 A N 0.812 123.647 122.820 0.025 0.000 1.908 330 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 330 A C 2.544 180.144 177.584 0.027 0.000 1.181 330 A CA 1.940 53.989 52.037 0.019 0.000 0.627 330 A CB -0.807 18.196 19.000 0.006 0.000 0.818 330 A HN 0.439 nan 8.150 nan 0.000 0.445 331 A N -0.307 122.522 122.820 0.015 0.000 1.877 331 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 331 A C 2.186 179.867 177.584 0.160 0.000 1.186 331 A CA 1.534 53.531 52.037 -0.066 0.000 0.620 331 A CB -0.611 18.182 19.000 -0.346 0.000 0.822 331 A HN 0.474 nan 8.150 nan 0.000 0.443 332 L N -1.234 120.126 121.223 0.227 0.000 2.046 332 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 332 L C 2.819 179.783 176.870 0.158 0.000 1.077 332 L CA 1.556 56.537 54.840 0.235 0.000 0.747 332 L CB -0.478 41.581 42.059 -0.001 0.000 0.896 332 L HN 0.433 nan 8.230 nan 0.000 0.432 333 R N 0.332 120.882 120.500 0.083 0.000 2.080 333 R HA -0.206 4.133 4.340 -0.000 0.000 0.236 333 R C 1.864 178.213 176.300 0.082 0.000 1.137 333 R CA 2.253 58.386 56.100 0.056 0.000 0.943 333 R CB -0.228 30.089 30.300 0.028 0.000 0.846 333 R HN 0.325 nan 8.270 nan 0.000 0.431 334 D N -0.292 120.163 120.400 0.093 0.000 2.144 334 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 334 D C 1.516 177.862 176.300 0.078 0.000 0.984 334 D CA 0.910 54.952 54.000 0.071 0.000 0.834 334 D CB -0.350 40.487 40.800 0.060 0.000 0.955 334 D HN 0.184 nan 8.370 nan 0.000 0.465 335 F N 0.993 120.967 119.950 0.041 0.000 2.269 335 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 335 F C 2.071 177.860 175.800 -0.018 0.000 1.082 335 F CA 0.896 58.886 58.000 -0.017 0.000 1.360 335 F CB -0.092 39.009 39.000 0.169 0.000 1.041 335 F HN -0.153 nan 8.300 nan 0.000 0.512 336 M N 0.044 119.720 119.600 0.127 0.000 2.260 336 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 336 M C 2.529 178.889 176.300 0.100 0.000 1.066 336 M CA 1.320 56.762 55.300 0.237 0.000 1.082 336 M CB -2.254 30.452 32.600 0.177 0.000 1.388 336 M HN 0.285 nan 8.290 nan 0.000 0.419 337 G N 0.267 109.028 108.800 -0.064 0.000 2.450 337 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 337 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 337 G C 1.530 176.312 174.900 -0.196 0.000 1.130 337 G CA 0.587 45.633 45.100 -0.090 0.000 0.760 337 G HN 0.410 nan 8.290 nan 0.000 0.557 338 L N -0.041 120.876 121.223 -0.509 0.000 2.127 338 L HA 0.041 4.381 4.340 -0.000 0.000 0.211 338 L C 2.470 179.133 176.870 -0.345 0.000 1.089 338 L CA 1.438 55.854 54.840 -0.707 0.000 0.757 338 L CB -0.621 40.559 42.059 -1.465 0.000 0.899 338 L HN 0.268 nan 8.230 nan 0.000 0.434 339 F N -0.514 119.380 119.950 -0.093 0.000 2.216 339 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 339 F C 2.428 178.263 175.800 0.058 0.000 1.085 339 F CA 1.002 59.045 58.000 0.071 0.000 1.326 339 F CB -0.773 38.279 39.000 0.087 0.000 1.027 339 F HN 0.189 nan 8.300 nan 0.000 0.497 340 A N -0.197 122.736 122.820 0.187 0.000 2.121 340 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 340 A C 2.012 179.673 177.584 0.128 0.000 1.154 340 A CA 1.147 53.263 52.037 0.131 0.000 0.679 340 A CB -0.495 18.553 19.000 0.080 0.000 0.795 340 A HN 0.349 nan 8.150 nan 0.000 0.458 341 K N -0.644 119.836 120.400 0.134 0.000 2.400 341 K HA 0.254 4.574 4.320 -0.000 0.000 0.194 341 K C -0.023 176.814 176.600 0.395 0.000 1.033 341 K CA -0.190 56.217 56.287 0.200 0.000 1.021 341 K CB -0.032 32.523 32.500 0.092 0.000 0.808 341 K HN 0.413 nan 8.250 nan 0.000 0.505 342 L N 2.162 123.573 121.223 0.313 0.000 2.473 342 L HA 0.109 4.448 4.340 -0.000 0.000 0.268 342 L C -2.095 174.906 176.870 0.219 0.000 1.215 342 L CA -1.970 52.992 54.840 0.204 0.000 0.823 342 L CB -0.132 41.990 42.059 0.106 0.000 1.099 342 L HN -0.180 nan 8.230 nan 0.000 0.483 343 P HA 0.074 nan 4.420 nan 0.000 0.271 343 P C -0.698 176.694 177.300 0.154 0.000 1.216 343 P CA -0.262 62.968 63.100 0.217 0.000 0.776 343 P CB 0.686 32.557 31.700 0.285 0.000 0.881 344 A N 3.134 126.023 122.820 0.116 0.000 2.587 344 A HA 0.355 4.675 4.320 -0.000 0.000 0.233 344 A C 1.620 179.235 177.584 0.052 0.000 1.049 344 A CA 0.888 52.972 52.037 0.078 0.000 0.754 344 A CB -1.300 17.738 19.000 0.062 0.000 0.977 344 A HN 0.914 nan 8.150 nan 0.000 0.509 345 G N 1.392 110.210 108.800 0.030 0.000 2.179 345 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 345 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 345 G C 1.009 175.890 174.900 -0.033 0.000 0.977 345 G CA 1.223 46.320 45.100 -0.005 0.000 0.641 345 G HN 1.128 nan 8.290 nan 0.000 0.533 346 T N -0.709 113.844 114.554 -0.001 0.000 2.708 346 T HA 0.219 4.569 4.350 -0.000 0.000 0.266 346 T C 1.205 175.865 174.700 -0.067 0.000 1.037 346 T CA 2.444 64.519 62.100 -0.041 0.000 1.146 346 T CB -0.046 68.877 68.868 0.092 0.000 0.865 346 T HN 0.971 nan 8.240 nan 0.000 0.435 347 T N 0.254 114.798 114.554 -0.016 0.000 2.711 347 T HA 0.493 4.843 4.350 -0.000 0.000 0.302 347 T C -2.359 172.319 174.700 -0.036 0.000 1.373 347 T CA -0.761 61.315 62.100 -0.039 0.000 1.000 347 T CB 1.829 70.682 68.868 -0.024 0.000 1.483 347 T HN 0.306 nan 8.240 nan 0.000 0.499 348 D N 0.002 120.361 120.400 -0.069 0.000 2.592 348 D HA 0.392 5.032 4.640 -0.000 0.000 0.263 348 D C 0.820 177.056 176.300 -0.108 0.000 1.132 348 D CA -0.788 53.171 54.000 -0.068 0.000 0.996 348 D CB 1.077 41.851 40.800 -0.043 0.000 1.442 348 D HN 0.573 nan 8.370 nan 0.000 0.486 349 K N -0.351 119.999 120.400 -0.085 0.000 2.113 349 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 349 K C 1.590 178.155 176.600 -0.059 0.000 1.047 349 K CA 1.747 57.981 56.287 -0.088 0.000 0.928 349 K CB 0.059 32.531 32.500 -0.047 0.000 0.716 349 K HN 0.542 nan 8.250 nan 0.000 0.446 350 E N 0.367 120.547 120.200 -0.034 0.000 2.047 350 E HA -0.191 4.158 4.350 -0.000 0.000 0.191 350 E C 1.685 178.283 176.600 -0.002 0.000 0.987 350 E CA 1.222 57.619 56.400 -0.005 0.000 0.799 350 E CB 0.123 29.820 29.700 -0.006 0.000 0.752 350 E HN 0.379 nan 8.360 nan 0.000 0.449 351 E N 0.350 120.530 120.200 -0.033 0.000 2.077 351 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 351 E C 2.262 178.848 176.600 -0.024 0.000 0.989 351 E CA 1.099 57.481 56.400 -0.029 0.000 0.800 351 E CB -0.094 29.572 29.700 -0.056 0.000 0.746 351 E HN 0.383 nan 8.360 nan 0.000 0.452 352 I N 1.067 121.573 120.570 -0.107 0.000 2.179 352 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 352 I C 2.491 178.623 176.117 0.025 0.000 1.088 352 I CA 1.247 62.460 61.300 -0.145 0.000 1.357 352 I CB -0.510 37.203 38.000 -0.477 0.000 1.051 352 I HN 0.097 nan 8.210 nan 0.000 0.409 353 T N 0.870 115.432 114.554 0.013 0.000 2.684 353 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 353 T C 2.082 176.916 174.700 0.223 0.000 1.036 353 T CA 1.555 63.707 62.100 0.086 0.000 1.148 353 T CB -0.411 68.532 68.868 0.124 0.000 0.863 353 T HN 0.488 nan 8.240 nan 0.000 0.436 354 A N 1.895 124.835 122.820 0.200 0.000 1.908 354 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 354 A C 2.603 180.320 177.584 0.221 0.000 1.181 354 A CA 2.401 54.569 52.037 0.218 0.000 0.627 354 A CB -0.986 18.078 19.000 0.106 0.000 0.818 354 A HN 0.627 nan 8.150 nan 0.000 0.445 355 S N -0.673 115.139 115.700 0.187 0.000 2.383 355 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 355 S C 1.820 176.622 174.600 0.337 0.000 1.026 355 S CA 1.297 59.627 58.200 0.218 0.000 0.981 355 S CB -0.413 62.889 63.200 0.170 0.000 0.818 355 S HN 0.247 nan 8.310 nan 0.000 0.472 356 L N 0.405 121.817 121.223 0.315 0.000 2.056 356 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 356 L C 2.423 179.339 176.870 0.077 0.000 1.078 356 L CA 1.725 56.648 54.840 0.139 0.000 0.749 356 L CB -1.738 40.244 42.059 -0.128 0.000 0.901 356 L HN 0.364 nan 8.230 nan 0.000 0.433 357 Y N 0.072 120.448 120.300 0.126 0.000 2.224 357 Y HA -0.231 4.319 4.550 -0.000 0.000 0.289 357 Y C 2.824 178.804 175.900 0.134 0.000 1.146 357 Y CA 1.158 59.328 58.100 0.115 0.000 1.182 357 Y CB -0.105 38.407 38.460 0.086 0.000 0.983 357 Y HN 0.141 nan 8.280 nan 0.000 0.524 358 R N -0.650 120.019 120.500 0.281 0.000 2.070 358 R HA -0.166 4.174 4.340 -0.000 0.000 0.233 358 R C 2.160 178.589 176.300 0.216 0.000 1.137 358 R CA 1.760 57.987 56.100 0.213 0.000 0.945 358 R CB -0.829 29.566 30.300 0.158 0.000 0.845 358 R HN 0.190 nan 8.270 nan 0.000 0.430 359 V N 0.604 120.650 119.914 0.221 0.000 2.295 359 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 359 V C 2.387 178.641 176.094 0.267 0.000 1.049 359 V CA 1.610 64.040 62.300 0.217 0.000 1.024 359 V CB -0.321 31.633 31.823 0.218 0.000 0.648 359 V HN 0.134 nan 8.190 nan 0.000 0.447 360 V N 0.088 120.148 119.914 0.243 0.000 2.358 360 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 360 V C 2.266 178.602 176.094 0.403 0.000 1.047 360 V CA 2.112 64.608 62.300 0.326 0.000 1.035 360 V CB -0.692 31.253 31.823 0.203 0.000 0.658 360 V HN 0.537 nan 8.190 nan 0.000 0.452 361 D N 0.058 120.649 120.400 0.318 0.000 2.117 361 D HA -0.143 4.496 4.640 -0.000 0.000 0.198 361 D C 1.925 178.373 176.300 0.246 0.000 0.982 361 D CA 1.310 55.468 54.000 0.263 0.000 0.828 361 D CB -0.338 40.594 40.800 0.219 0.000 0.967 361 D HN 0.398 nan 8.370 nan 0.000 0.464 362 D N -0.493 120.068 120.400 0.270 0.000 2.144 362 D HA -0.137 4.502 4.640 -0.000 0.000 0.199 362 D C 1.823 178.350 176.300 0.379 0.000 0.984 362 D CA 0.492 54.655 54.000 0.272 0.000 0.834 362 D CB -0.412 40.553 40.800 0.274 0.000 0.955 362 D HN 0.329 nan 8.370 nan 0.000 0.465 363 W N 1.540 123.010 121.300 0.284 0.000 2.381 363 W HA -0.043 4.617 4.660 -0.000 0.000 0.301 363 W C 1.994 178.732 176.519 0.365 0.000 1.205 363 W CA 0.917 58.498 57.345 0.392 0.000 1.285 363 W CB -0.465 29.125 29.460 0.216 0.000 1.133 363 W HN -0.134 nan 8.180 nan 0.000 0.521 364 I N 1.006 121.618 120.570 0.069 0.000 2.226 364 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 364 I C 2.719 178.759 176.117 -0.129 0.000 1.100 364 I CA 1.971 63.160 61.300 -0.185 0.000 1.374 364 I CB -1.226 36.801 38.000 0.045 0.000 1.057 364 I HN 0.259 nan 8.210 nan 0.000 0.413 365 E N 0.667 120.863 120.200 -0.007 0.000 2.028 365 E HA -0.249 4.101 4.350 -0.000 0.000 0.190 365 E C 1.726 178.268 176.600 -0.096 0.000 0.984 365 E CA 1.773 58.157 56.400 -0.027 0.000 0.800 365 E CB -0.669 29.049 29.700 0.029 0.000 0.758 365 E HN 0.474 nan 8.360 nan 0.000 0.448 366 D N -1.731 118.607 120.400 -0.103 0.000 2.317 366 D HA 0.078 4.718 4.640 -0.000 0.000 0.211 366 D C 0.855 176.789 176.300 -0.610 0.000 0.966 366 D CA 0.892 54.677 54.000 -0.358 0.000 0.876 366 D CB 0.162 40.673 40.800 -0.482 0.000 0.927 366 D HN 0.667 nan 8.370 nan 0.000 0.519 367 Y N -0.727 119.479 120.300 -0.158 0.000 3.116 367 Y HA 0.389 4.939 4.550 -0.000 0.000 0.220 367 Y C 2.165 177.821 175.900 -0.406 0.000 0.965 367 Y CA -0.037 57.945 58.100 -0.197 0.000 1.476 367 Y CB -0.734 37.702 38.460 -0.040 0.000 1.493 367 Y HN -0.141 nan 8.280 nan 0.000 0.423 368 A N 1.020 123.537 122.820 -0.505 0.000 1.903 368 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 368 A C 2.284 179.777 177.584 -0.152 0.000 1.191 368 A CA 3.068 54.857 52.037 -0.413 0.000 0.638 368 A CB -1.347 17.204 19.000 -0.748 0.000 0.823 368 A HN 0.541 nan 8.150 nan 0.000 0.451 369 S N -0.629 114.956 115.700 -0.191 0.000 2.419 369 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 369 S C 1.798 176.303 174.600 -0.159 0.000 1.016 369 S CA 1.023 59.147 58.200 -0.126 0.000 0.974 369 S CB -0.393 62.742 63.200 -0.109 0.000 0.786 369 S HN 0.529 nan 8.310 nan 0.000 0.492 370 R N 1.798 122.115 120.500 -0.304 0.000 2.189 370 R HA 0.146 4.486 4.340 -0.000 0.000 0.223 370 R C 1.902 178.061 176.300 -0.235 0.000 1.092 370 R CA 1.185 57.032 56.100 -0.423 0.000 0.989 370 R CB -0.918 28.683 30.300 -1.164 0.000 0.876 370 R HN 0.836 nan 8.270 nan 0.000 0.457 371 I N -2.391 118.113 120.570 -0.110 0.000 3.947 371 I HA 0.249 4.419 4.170 -0.000 0.000 0.327 371 I C -1.003 175.151 176.117 0.061 0.000 1.519 371 I CA -0.310 61.008 61.300 0.032 0.000 1.122 371 I CB 0.368 38.453 38.000 0.141 0.000 1.146 371 I HN -0.219 nan 8.210 nan 0.000 0.442 372 D N 1.752 122.168 120.400 0.025 0.000 2.772 372 D HA -0.277 4.362 4.640 -0.000 0.000 0.233 372 D C -0.254 176.084 176.300 0.065 0.000 1.143 372 D CA 0.881 54.895 54.000 0.024 0.000 0.700 372 D CB -1.541 39.264 40.800 0.007 0.000 1.076 372 D HN 0.547 nan 8.370 nan 0.000 0.430 373 F N 1.634 121.571 119.950 -0.021 0.000 2.444 373 F HA 0.190 4.717 4.527 -0.000 0.000 0.360 373 F C 0.639 176.446 175.800 0.010 0.000 1.106 373 F CA -0.572 57.441 58.000 0.021 0.000 1.170 373 F CB 0.594 39.631 39.000 0.061 0.000 1.113 373 F HN -0.343 nan 8.300 nan 0.000 0.521 374 K N 6.580 126.640 120.400 -0.567 0.000 2.278 374 K HA 0.361 4.680 4.320 -0.000 0.000 0.289 374 K C -0.309 176.038 176.600 -0.422 0.000 1.080 374 K CA -0.029 56.036 56.287 -0.370 0.000 0.934 374 K CB 0.250 32.589 32.500 -0.269 0.000 1.093 374 K HN 0.620 nan 8.250 nan 0.000 0.459 375 A N 3.099 125.882 122.820 -0.062 0.000 2.317 375 A HA 0.417 4.737 4.320 -0.000 0.000 0.327 375 A C -0.845 176.836 177.584 0.162 0.000 1.178 375 A CA -0.855 51.303 52.037 0.202 0.000 0.817 375 A CB 0.575 19.875 19.000 0.501 0.000 1.189 375 A HN 0.490 nan 8.150 nan 0.000 0.489 376 D N 2.087 122.592 120.400 0.174 0.000 2.443 376 D HA 0.236 4.876 4.640 -0.000 0.000 0.221 376 D C 1.521 177.934 176.300 0.188 0.000 1.097 376 D CA -0.440 53.646 54.000 0.143 0.000 0.865 376 D CB 1.136 41.996 40.800 0.100 0.000 1.034 376 D HN 0.650 nan 8.370 nan 0.000 0.511 377 R N 2.119 122.749 120.500 0.216 0.000 2.103 377 R HA -0.190 4.149 4.340 -0.000 0.000 0.242 377 R C 0.292 176.719 176.300 0.212 0.000 1.142 377 R CA 1.244 57.496 56.100 0.254 0.000 0.960 377 R CB -0.270 30.230 30.300 0.333 0.000 0.858 377 R HN 0.257 nan 8.270 nan 0.000 0.439 378 D N 0.699 121.248 120.400 0.248 0.000 2.144 378 D HA -0.137 4.502 4.640 -0.000 0.000 0.200 378 D C 1.998 178.359 176.300 0.102 0.000 0.978 378 D CA 1.176 55.309 54.000 0.223 0.000 0.833 378 D CB -0.157 40.766 40.800 0.205 0.000 0.961 378 D HN 0.301 nan 8.370 nan 0.000 0.470 379 Q N 0.505 120.364 119.800 0.098 0.000 2.084 379 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 379 Q C 2.343 178.372 176.000 0.049 0.000 0.978 379 Q CA 0.651 56.496 55.803 0.072 0.000 0.844 379 Q CB -0.210 28.577 28.738 0.083 0.000 0.898 379 Q HN 0.304 nan 8.270 nan 0.000 0.426 380 I N -0.413 120.192 120.570 0.059 0.000 2.113 380 I HA -0.208 3.962 4.170 -0.000 0.000 0.238 380 I C 2.159 178.238 176.117 -0.062 0.000 1.070 380 I CA 1.044 62.357 61.300 0.022 0.000 1.332 380 I CB -1.372 36.659 38.000 0.052 0.000 1.044 380 I HN 0.028 nan 8.210 nan 0.000 0.402 381 V N 1.249 121.076 119.914 -0.146 0.000 2.287 381 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 381 V C 2.669 178.676 176.094 -0.146 0.000 1.053 381 V CA 2.053 64.193 62.300 -0.267 0.000 1.027 381 V CB -0.848 30.577 31.823 -0.664 0.000 0.646 381 V HN 0.434 nan 8.190 nan 0.000 0.447 382 K N 0.187 120.544 120.400 -0.070 0.000 2.032 382 K HA -0.229 4.090 4.320 -0.000 0.000 0.209 382 K C 2.226 178.814 176.600 -0.021 0.000 1.048 382 K CA 1.735 58.009 56.287 -0.020 0.000 0.927 382 K CB -0.378 32.133 32.500 0.017 0.000 0.712 382 K HN 0.434 nan 8.250 nan 0.000 0.441 383 A N 0.587 123.397 122.820 -0.017 0.000 1.908 383 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 383 A C 2.234 179.805 177.584 -0.022 0.000 1.181 383 A CA 1.789 53.820 52.037 -0.010 0.000 0.627 383 A CB -0.589 18.412 19.000 0.001 0.000 0.818 383 A HN 0.199 nan 8.150 nan 0.000 0.445 384 V N 0.021 119.905 119.914 -0.050 0.000 2.379 384 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 384 V C 2.471 178.537 176.094 -0.046 0.000 1.044 384 V CA 1.697 63.962 62.300 -0.060 0.000 1.036 384 V CB -0.745 31.004 31.823 -0.123 0.000 0.664 384 V HN 0.570 nan 8.190 nan 0.000 0.453 385 L N 0.460 121.649 121.223 -0.056 0.000 2.261 385 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 385 L C 2.608 179.471 176.870 -0.012 0.000 1.114 385 L CA 1.218 56.036 54.840 -0.037 0.000 0.777 385 L CB -0.767 41.269 42.059 -0.039 0.000 0.910 385 L HN 0.387 nan 8.230 nan 0.000 0.440 386 A N 0.283 123.098 122.820 -0.007 0.000 2.131 386 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 386 A C 2.284 179.874 177.584 0.009 0.000 1.158 386 A CA 1.508 53.546 52.037 0.002 0.000 0.665 386 A CB -0.833 18.169 19.000 0.003 0.000 0.795 386 A HN 0.462 nan 8.150 nan 0.000 0.460 387 G N -0.964 107.844 108.800 0.013 0.000 2.712 387 G HA2 0.223 4.183 3.960 -0.000 0.000 0.212 387 G HA3 0.223 4.183 3.960 -0.000 0.000 0.212 387 G C 0.576 175.499 174.900 0.038 0.000 1.142 387 G CA -0.262 44.854 45.100 0.026 0.000 0.789 387 G HN 0.420 nan 8.290 nan 0.000 0.535 388 L N 1.855 123.099 121.223 0.036 0.000 2.477 388 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 388 L C 0.542 177.434 176.870 0.036 0.000 1.157 388 L CA -0.363 54.504 54.840 0.046 0.000 0.889 388 L CB 0.650 42.718 42.059 0.015 0.000 1.158 388 L HN 0.037 nan 8.230 nan 0.000 0.473 389 K N 0.000 120.428 120.400 0.047 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.309 56.287 0.036 0.000 0.838 389 K CB 0.000 32.523 32.500 0.038 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543