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 1ll1_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLHDKQIRVC HLFEQLSSAT VIXXXXXXXX XXRLKNVGKL QPGAIFSCFH DATA SEQUENCE PDHLEEARHL YEVFWEAGDF NDFIEIAKEA RTFVNEGLFA FAAEVAVLHR DATA SEQUENCE DDCKGLYVPP VQEIFPDKFI PSAAINEAFK KXXXXXXXXX XXILVDVXXX DATA SEQUENCE GNILDPEYRL AYYREDVGIN AHHWHWHLVY PSTWNPKYFG KKKDRKGELF DATA SEQUENCE YYMHQQMCAR YDCERLSNGM HRMLPFNNFD EPLAGYAPHL THVASGKYYS DATA SEQUENCE PRPDGLKLRD LGDIEISEMV RMRERILDSI HLGYVISEDG SHKTLDELHG DATA SEQUENCE TDILGALVES SYESVNHEYY GNLHNWGHVT MARIHDPDGR FHEEPGVMSD DATA SEQUENCE TSTSLRDPIF YNWHRFIDNI FHEYKNTLKP YDHDVLNFPD IQVQDVTLHA DATA SEQUENCE RVDNVVHTFM REQELELKHG INPGNARSIK ARYYHLDHEP FSYAVNVQNN DATA SEQUENCE SASDKHATVR IFLAPKYDEL GNEIKADELR RTAIELDKFK TDLHPGKNTV DATA SEQUENCE VRHSLDSSVT LSHQPTFEDL LXXXXXXXXX SEYcScGWPS HLLVPKGNIK DATA SEQUENCE GMEYHLFVML TDWDKDKVXX XXXVAcVDAV SYcGARDHKY PDKKPMGFPF DATA SEQUENCE DRPIHTEHIS DFLTNNMFIK DIKIKFHE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.631 174.700 -0.114 0.000 1.109 1 T CA 0.000 62.004 62.100 -0.159 0.000 1.349 1 T CB 0.000 68.733 68.868 -0.225 0.000 0.612 2 L N 2.368 123.514 121.223 -0.129 0.000 2.601 2 L HA 0.435 4.775 4.340 -0.001 0.000 0.277 2 L C 2.155 178.981 176.870 -0.074 0.000 1.219 2 L CA 2.097 56.881 54.840 -0.094 0.000 0.915 2 L CB -0.708 41.288 42.059 -0.104 0.000 1.160 2 L HN 1.211 nan 8.230 nan 0.000 0.494 3 H N 2.037 121.082 119.070 -0.042 0.000 2.492 3 H HA -0.159 4.396 4.556 -0.001 0.000 0.296 3 H C 1.434 176.753 175.328 -0.016 0.000 1.095 3 H CA 1.980 58.014 56.048 -0.024 0.000 1.281 3 H CB -0.613 29.140 29.762 -0.015 0.000 1.374 3 H HN 0.850 nan 8.280 nan 0.000 0.545 4 D N 0.344 120.734 120.400 -0.017 0.000 2.117 4 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 4 D C 2.118 178.441 176.300 0.038 0.000 0.982 4 D CA 1.209 55.215 54.000 0.009 0.000 0.828 4 D CB -0.210 40.598 40.800 0.013 0.000 0.967 4 D HN 0.637 nan 8.370 nan 0.000 0.464 5 K N 0.205 120.596 120.400 -0.015 0.000 2.057 5 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 5 K C 2.142 178.832 176.600 0.150 0.000 1.049 5 K CA 0.906 57.192 56.287 -0.001 0.000 0.931 5 K CB -0.071 32.160 32.500 -0.449 0.000 0.714 5 K HN -0.005 nan 8.250 nan 0.000 0.440 6 Q N 1.417 121.246 119.800 0.048 0.000 2.084 6 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 6 Q C 1.770 177.788 176.000 0.030 0.000 0.978 6 Q CA 1.396 57.235 55.803 0.060 0.000 0.844 6 Q CB -0.125 28.628 28.738 0.024 0.000 0.898 6 Q HN 0.311 nan 8.270 nan 0.000 0.426 7 I N -0.278 120.279 120.570 -0.022 0.000 2.315 7 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 7 I C 2.260 178.176 176.117 -0.335 0.000 1.117 7 I CA 1.102 62.315 61.300 -0.146 0.000 1.404 7 I CB -0.216 37.714 38.000 -0.117 0.000 1.071 7 I HN 0.165 nan 8.210 nan 0.000 0.419 8 R N 0.005 120.434 120.500 -0.118 0.000 2.115 8 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 8 R C 2.273 178.583 176.300 0.017 0.000 1.111 8 R CA 0.976 57.041 56.100 -0.059 0.000 0.976 8 R CB -0.340 30.028 30.300 0.113 0.000 0.870 8 R HN 0.221 nan 8.270 nan 0.000 0.445 9 V N 0.144 120.135 119.914 0.128 0.000 2.453 9 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 9 V C 2.342 178.623 176.094 0.310 0.000 1.048 9 V CA 1.394 63.833 62.300 0.231 0.000 1.049 9 V CB -0.236 31.787 31.823 0.334 0.000 0.672 9 V HN 0.467 nan 8.190 nan 0.000 0.457 10 C N -0.444 118.967 119.300 0.185 0.000 2.422 10 C HA -0.155 4.304 4.460 -0.001 0.000 0.279 10 C C 2.630 177.936 174.990 0.527 0.000 1.305 10 C CA 0.745 59.935 59.018 0.287 0.000 1.757 10 C CB -1.324 26.531 27.740 0.192 0.000 1.962 10 C HN 0.639 nan 8.230 nan 0.000 0.499 11 H N 0.391 119.623 119.070 0.271 0.000 2.423 11 H HA 0.004 4.559 4.556 -0.002 0.000 0.297 11 H C 2.183 177.587 175.328 0.127 0.000 1.075 11 H CA 1.066 57.222 56.048 0.180 0.000 1.342 11 H CB -0.647 29.169 29.762 0.091 0.000 1.395 11 H HN 0.453 nan 8.280 nan 0.000 0.530 12 L N -0.636 120.705 121.223 0.197 0.000 2.131 12 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 12 L C 1.218 178.050 176.870 -0.063 0.000 1.092 12 L CA 1.080 55.902 54.840 -0.030 0.000 0.759 12 L CB -0.316 41.601 42.059 -0.236 0.000 0.903 12 L HN 0.154 nan 8.230 nan 0.000 0.435 13 F N -1.290 118.850 119.950 0.317 0.000 2.660 13 F HA 0.145 4.671 4.527 -0.002 0.000 0.302 13 F C 1.033 177.049 175.800 0.359 0.000 1.103 13 F CA -0.269 57.930 58.000 0.332 0.000 1.340 13 F CB 0.071 39.234 39.000 0.271 0.000 1.048 13 F HN -0.115 nan 8.300 nan 0.000 0.551 14 E N 1.908 122.338 120.200 0.384 0.000 2.194 14 E HA 0.072 4.421 4.350 -0.001 0.000 0.284 14 E C 0.185 176.817 176.600 0.053 0.000 1.035 14 E CA 0.013 56.509 56.400 0.159 0.000 0.836 14 E CB 0.623 30.402 29.700 0.131 0.000 1.070 14 E HN 0.176 nan 8.360 nan 0.000 0.401 15 Q N 2.284 122.086 119.800 0.003 0.000 2.439 15 Q HA -0.247 4.092 4.340 -0.001 0.000 0.325 15 Q C 0.948 176.959 176.000 0.018 0.000 1.372 15 Q CA 0.319 56.120 55.803 -0.004 0.000 0.909 15 Q CB -1.769 26.954 28.738 -0.025 0.000 1.167 15 Q HN 0.700 nan 8.270 nan 0.000 0.418 16 L N -0.806 120.434 121.223 0.029 0.000 2.083 16 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 16 L C 2.079 179.030 176.870 0.136 0.000 1.083 16 L CA 1.669 56.549 54.840 0.067 0.000 0.752 16 L CB -0.221 41.884 42.059 0.078 0.000 0.899 16 L HN 0.303 nan 8.230 nan 0.000 0.433 17 S N -0.403 115.397 115.700 0.166 0.000 2.402 17 S HA -0.126 4.343 4.470 -0.001 0.000 0.233 17 S C 0.987 175.645 174.600 0.096 0.000 1.030 17 S CA 1.319 59.618 58.200 0.164 0.000 1.003 17 S CB -0.256 63.028 63.200 0.139 0.000 0.813 17 S HN 0.570 nan 8.310 nan 0.000 0.477 18 S N -0.148 115.591 115.700 0.065 0.000 2.577 18 S HA 0.860 5.330 4.470 -0.001 0.000 0.294 18 S C -0.022 174.588 174.600 0.017 0.000 1.161 18 S CA -0.179 58.047 58.200 0.042 0.000 1.143 18 S CB 1.547 64.769 63.200 0.037 0.000 0.991 18 S HN 0.376 nan 8.310 nan 0.000 0.475 19 A N 3.029 125.858 122.820 0.015 0.000 2.665 19 A HA 0.627 4.946 4.320 -0.001 0.000 0.166 19 A C 0.882 178.470 177.584 0.008 0.000 1.431 19 A CA 0.400 52.433 52.037 -0.008 0.000 1.883 19 A CB -0.736 18.234 19.000 -0.049 0.000 1.829 19 A HN 1.097 nan 8.150 nan 0.000 0.825 20 T N -0.529 114.031 114.554 0.010 0.000 2.847 20 T HA 0.831 5.180 4.350 -0.001 0.000 0.279 20 T C 0.669 175.400 174.700 0.051 0.000 0.984 20 T CA 0.691 62.812 62.100 0.036 0.000 0.988 20 T CB 0.343 69.218 68.868 0.012 0.000 1.040 20 T HN 2.482 nan 8.240 nan 0.000 0.528 21 V N -1.928 117.960 119.914 -0.043 0.000 3.356 21 V HA 0.377 4.496 4.120 -0.001 0.000 0.482 21 V C 0.727 176.832 176.094 0.017 0.000 0.682 21 V CA -0.201 62.106 62.300 0.011 0.000 2.027 21 V CB -2.088 29.771 31.823 0.060 0.000 2.476 21 V HN 2.478 nan 8.190 nan 0.000 0.502 34 L N 3.989 125.293 121.223 0.134 0.000 2.968 34 L HA 0.222 4.561 4.340 -0.001 0.000 0.235 34 L C 1.503 178.475 176.870 0.171 0.000 1.323 34 L CA 0.020 54.982 54.840 0.204 0.000 1.159 34 L CB -0.021 42.281 42.059 0.404 0.000 1.523 34 L HN 0.207 nan 8.230 nan 0.000 0.468 35 K N -0.130 120.316 120.400 0.077 0.000 2.116 35 K HA -0.082 4.237 4.320 -0.001 0.000 0.203 35 K C 0.900 177.525 176.600 0.042 0.000 1.052 35 K CA 1.396 57.710 56.287 0.046 0.000 0.952 35 K CB -0.215 32.289 32.500 0.007 0.000 0.729 35 K HN 0.414 nan 8.250 nan 0.000 0.446 36 N N 1.350 120.050 118.700 -0.001 0.000 2.276 36 N HA 0.050 4.789 4.740 -0.001 0.000 0.212 36 N C -0.217 175.335 175.510 0.071 0.000 1.127 36 N CA -0.309 52.731 53.050 -0.017 0.000 0.834 36 N CB 0.914 39.284 38.487 -0.195 0.000 1.014 36 N HN 0.131 nan 8.380 nan 0.000 0.491 37 V N -4.143 115.832 119.914 0.102 0.000 2.769 37 V HA 0.943 5.062 4.120 -0.001 0.000 0.312 37 V C 0.720 176.903 176.094 0.148 0.000 1.061 37 V CA -0.484 61.871 62.300 0.091 0.000 0.931 37 V CB 1.082 32.925 31.823 0.033 0.000 1.010 37 V HN 0.165 nan 8.190 nan 0.000 0.433 38 G N 2.445 111.273 108.800 0.045 0.000 2.215 38 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.198 38 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.198 38 G C 0.121 175.088 174.900 0.112 0.000 1.047 38 G CA 0.298 45.452 45.100 0.090 0.000 0.747 38 G HN 0.883 nan 8.290 nan 0.000 0.495 39 K N -1.198 119.229 120.400 0.045 0.000 2.287 39 K HA 0.263 4.582 4.320 -0.001 0.000 0.199 39 K C 1.024 177.618 176.600 -0.010 0.000 1.061 39 K CA -0.052 56.252 56.287 0.028 0.000 0.976 39 K CB 0.503 33.016 32.500 0.021 0.000 0.898 39 K HN 0.317 nan 8.250 nan 0.000 0.492 40 L N 3.750 124.944 121.223 -0.048 0.000 2.342 40 L HA 0.065 4.404 4.340 -0.001 0.000 0.285 40 L C -0.803 176.050 176.870 -0.028 0.000 1.095 40 L CA -0.177 54.611 54.840 -0.087 0.000 0.843 40 L CB 0.171 42.132 42.059 -0.162 0.000 1.201 40 L HN 0.061 nan 8.230 nan 0.000 0.445 41 Q N 5.975 125.769 119.800 -0.010 0.000 2.315 41 Q HA 0.213 4.552 4.340 -0.001 0.000 0.289 41 Q C -2.199 173.817 176.000 0.027 0.000 1.044 41 Q CA -1.016 54.798 55.803 0.018 0.000 0.920 41 Q CB -0.684 28.065 28.738 0.018 0.000 1.214 41 Q HN 0.474 nan 8.270 nan 0.000 0.392 42 P HA 0.082 nan 4.420 nan 0.000 0.268 42 P C 0.738 178.086 177.300 0.080 0.000 1.208 42 P CA 1.049 64.189 63.100 0.067 0.000 0.777 42 P CB 0.678 32.418 31.700 0.065 0.000 0.875 43 G N 0.654 109.533 108.800 0.133 0.000 2.317 43 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.227 43 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.227 43 G C 0.433 175.388 174.900 0.091 0.000 1.042 43 G CA 0.023 45.221 45.100 0.163 0.000 0.623 43 G HN 0.845 nan 8.290 nan 0.000 0.509 44 A N 1.760 124.586 122.820 0.009 0.000 2.407 44 A HA 0.601 4.920 4.320 -0.001 0.000 0.248 44 A C 0.815 178.298 177.584 -0.168 0.000 1.082 44 A CA -0.145 51.842 52.037 -0.084 0.000 0.785 44 A CB 0.163 19.144 19.000 -0.032 0.000 1.020 44 A HN 0.697 nan 8.150 nan 0.000 0.489 45 I N 2.065 122.449 120.570 -0.309 0.000 2.618 45 I HA -0.014 4.155 4.170 -0.001 0.000 0.284 45 I C 0.148 176.268 176.117 0.005 0.000 1.146 45 I CA 0.430 61.525 61.300 -0.341 0.000 1.425 45 I CB -0.389 37.343 38.000 -0.446 0.000 1.383 45 I HN 0.614 nan 8.210 nan 0.000 0.562 46 F N 6.492 126.427 119.950 -0.025 0.000 2.410 46 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 46 F C 0.591 176.476 175.800 0.141 0.000 1.106 46 F CA -0.143 57.935 58.000 0.131 0.000 1.163 46 F CB 1.109 40.173 39.000 0.106 0.000 1.129 46 F HN 0.449 nan 8.300 nan 0.000 0.516 47 S N 5.134 120.418 115.700 -0.693 0.000 2.442 47 S HA 0.300 4.769 4.470 -0.001 0.000 0.297 47 S C 0.261 174.186 174.600 -1.126 0.000 1.131 47 S CA -0.808 56.952 58.200 -0.733 0.000 1.092 47 S CB 0.270 63.011 63.200 -0.765 0.000 0.998 47 S HN 0.876 nan 8.310 nan 0.000 0.478 48 C N 5.147 123.968 119.300 -0.797 0.000 2.673 48 C HA 0.347 4.806 4.460 -0.001 0.000 0.274 48 C C 0.861 175.207 174.990 -1.074 0.000 1.276 48 C CA -0.375 58.096 59.018 -0.911 0.000 1.701 48 C CB -2.156 25.115 27.740 -0.782 0.000 1.836 48 C HN 0.919 nan 8.230 nan 0.000 0.596 49 F N -2.460 117.285 119.950 -0.341 0.000 2.784 49 F HA 0.256 4.784 4.527 0.000 0.000 0.316 49 F C 1.227 176.811 175.800 -0.359 0.000 1.026 49 F CA -0.349 57.473 58.000 -0.297 0.000 1.188 49 F CB -0.481 38.358 39.000 -0.269 0.000 0.999 49 F HN 0.190 nan 8.300 nan 0.000 0.605 50 H N 3.890 122.783 119.070 -0.296 0.000 2.848 50 H HA 0.109 4.664 4.556 -0.002 0.000 0.317 50 H C -1.901 173.255 175.328 -0.286 0.000 1.046 50 H CA -1.548 54.292 56.048 -0.347 0.000 1.470 50 H CB 1.552 31.055 29.762 -0.432 0.000 1.483 50 H HN -0.082 nan 8.280 nan 0.000 0.548 51 P HA -0.177 nan 4.420 nan 0.000 0.216 51 P C 0.869 178.200 177.300 0.052 0.000 1.154 51 P CA 1.430 64.419 63.100 -0.185 0.000 0.865 51 P CB 0.420 31.967 31.700 -0.255 0.000 0.789 52 D N -2.478 118.127 120.400 0.342 0.000 2.219 52 D HA -0.136 4.503 4.640 -0.001 0.000 0.205 52 D C 1.890 178.298 176.300 0.179 0.000 0.970 52 D CA 1.052 55.205 54.000 0.256 0.000 0.851 52 D CB -0.713 40.265 40.800 0.296 0.000 0.943 52 D HN 0.437 nan 8.370 nan 0.000 0.488 53 H N 0.010 119.072 119.070 -0.012 0.000 2.372 53 H HA 0.109 4.665 4.556 -0.001 0.000 0.301 53 H C 2.217 177.509 175.328 -0.060 0.000 1.065 53 H CA 0.326 56.314 56.048 -0.100 0.000 1.364 53 H CB 0.314 29.822 29.762 -0.424 0.000 1.406 53 H HN 0.077 nan 8.280 nan 0.000 0.521 54 L N 0.787 121.994 121.223 -0.027 0.000 2.201 54 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 54 L C 2.574 179.350 176.870 -0.156 0.000 1.105 54 L CA 0.650 55.427 54.840 -0.105 0.000 0.775 54 L CB -0.167 41.816 42.059 -0.128 0.000 0.913 54 L HN 0.293 nan 8.230 nan 0.000 0.440 55 E N 0.354 120.454 120.200 -0.167 0.000 2.031 55 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 55 E C 2.003 178.277 176.600 -0.543 0.000 0.994 55 E CA 1.363 57.558 56.400 -0.341 0.000 0.800 55 E CB 0.074 29.648 29.700 -0.211 0.000 0.752 55 E HN 0.487 nan 8.360 nan 0.000 0.447 56 E N 0.016 120.056 120.200 -0.266 0.000 2.106 56 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 56 E C 1.923 178.414 176.600 -0.182 0.000 0.984 56 E CA 0.853 57.154 56.400 -0.164 0.000 0.806 56 E CB -0.006 29.665 29.700 -0.049 0.000 0.750 56 E HN 0.182 nan 8.360 nan 0.000 0.458 57 A N 1.396 124.126 122.820 -0.150 0.000 1.933 57 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 57 A C 2.172 179.554 177.584 -0.337 0.000 1.175 57 A CA 1.403 53.354 52.037 -0.143 0.000 0.628 57 A CB -0.479 18.460 19.000 -0.102 0.000 0.814 57 A HN 0.175 nan 8.150 nan 0.000 0.444 58 R N -1.048 119.116 120.500 -0.561 0.000 2.062 58 R HA -0.162 4.177 4.340 -0.001 0.000 0.231 58 R C 2.068 177.850 176.300 -0.863 0.000 1.136 58 R CA 1.845 57.267 56.100 -1.130 0.000 0.948 58 R CB -0.522 29.346 30.300 -0.720 0.000 0.845 58 R HN 0.782 nan 8.270 nan 0.000 0.430 59 H N -0.237 118.559 119.070 -0.458 0.000 2.353 59 H HA -0.204 4.351 4.556 -0.001 0.000 0.298 59 H C 2.077 177.233 175.328 -0.286 0.000 1.103 59 H CA 1.429 57.295 56.048 -0.304 0.000 1.293 59 H CB 0.003 29.654 29.762 -0.184 0.000 1.372 59 H HN 0.144 nan 8.280 nan 0.000 0.501 60 L N 1.248 122.350 121.223 -0.201 0.000 2.017 60 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 60 L C 2.223 178.806 176.870 -0.478 0.000 1.073 60 L CA 1.439 56.060 54.840 -0.365 0.000 0.745 60 L CB -0.694 41.140 42.059 -0.374 0.000 0.894 60 L HN 0.398 nan 8.230 nan 0.000 0.432 61 Y N -1.245 118.930 120.300 -0.210 0.000 2.571 61 Y HA 0.049 4.598 4.550 -0.002 0.000 0.294 61 Y C 1.937 177.937 175.900 0.168 0.000 1.141 61 Y CA 0.647 58.746 58.100 -0.002 0.000 1.308 61 Y CB -1.339 37.212 38.460 0.152 0.000 1.002 61 Y HN 0.354 nan 8.280 nan 0.000 0.551 62 E N 0.391 120.739 120.200 0.247 0.000 2.112 62 E HA -0.064 4.286 4.350 -0.001 0.000 0.190 62 E C 2.225 179.034 176.600 0.350 0.000 0.979 62 E CA 1.052 57.635 56.400 0.304 0.000 0.814 62 E CB -0.057 29.643 29.700 0.001 0.000 0.762 62 E HN 0.374 nan 8.360 nan 0.000 0.460 63 V N 1.257 121.288 119.914 0.194 0.000 2.295 63 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 63 V C 2.026 178.397 176.094 0.461 0.000 1.049 63 V CA 1.550 63.991 62.300 0.236 0.000 1.024 63 V CB -0.467 31.433 31.823 0.130 0.000 0.648 63 V HN 0.209 nan 8.190 nan 0.000 0.447 64 F N -1.200 118.957 119.950 0.345 0.000 2.171 64 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 64 F C 2.219 178.227 175.800 0.346 0.000 1.090 64 F CA 0.726 58.973 58.000 0.412 0.000 1.293 64 F CB -1.143 38.148 39.000 0.485 0.000 1.013 64 F HN 0.328 nan 8.300 nan 0.000 0.486 65 W N 1.676 123.209 121.300 0.388 0.000 2.355 65 W HA -0.190 4.469 4.660 -0.001 0.000 0.309 65 W C 1.376 177.986 176.519 0.153 0.000 1.206 65 W CA 1.668 59.163 57.345 0.248 0.000 1.284 65 W CB -0.235 29.398 29.460 0.289 0.000 1.145 65 W HN 0.096 nan 8.180 nan 0.000 0.502 66 E N 0.645 120.945 120.200 0.167 0.000 2.511 66 E HA 0.061 4.411 4.350 -0.001 0.000 0.196 66 E C 0.772 177.372 176.600 -0.001 0.000 1.066 66 E CA -0.013 56.388 56.400 0.001 0.000 0.871 66 E CB -0.152 29.617 29.700 0.116 0.000 0.863 66 E HN 0.082 nan 8.360 nan 0.000 0.520 67 A N 0.976 123.836 122.820 0.067 0.000 2.548 67 A HA 0.199 4.518 4.320 -0.001 0.000 0.247 67 A C 1.624 179.209 177.584 0.002 0.000 1.067 67 A CA 0.492 52.583 52.037 0.091 0.000 0.757 67 A CB 0.186 19.309 19.000 0.204 0.000 0.996 67 A HN 0.319 nan 8.150 nan 0.000 0.504 68 G N 2.109 110.917 108.800 0.013 0.000 2.556 68 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.220 68 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.220 68 G C 0.505 175.402 174.900 -0.006 0.000 1.156 68 G CA 1.478 46.573 45.100 -0.009 0.000 0.766 68 G HN 1.030 nan 8.290 nan 0.000 0.583 69 D N -2.971 117.454 120.400 0.042 0.000 2.677 69 D HA 0.127 4.766 4.640 -0.001 0.000 0.298 69 D C 0.662 177.068 176.300 0.176 0.000 1.250 69 D CA -0.978 53.072 54.000 0.083 0.000 0.888 69 D CB 0.294 41.144 40.800 0.082 0.000 1.397 69 D HN -0.059 nan 8.370 nan 0.000 0.461 70 F N 1.309 121.303 119.950 0.073 0.000 2.120 70 F HA -0.210 4.316 4.527 -0.002 0.000 0.300 70 F C 1.846 177.745 175.800 0.165 0.000 1.095 70 F CA 1.907 60.007 58.000 0.167 0.000 1.249 70 F CB -0.289 38.776 39.000 0.108 0.000 0.995 70 F HN 0.252 nan 8.300 nan 0.000 0.480 71 N N 0.161 118.950 118.700 0.150 0.000 2.188 71 N HA -0.199 4.540 4.740 -0.001 0.000 0.184 71 N C 1.527 177.012 175.510 -0.040 0.000 1.018 71 N CA 1.688 54.751 53.050 0.022 0.000 0.858 71 N CB -0.642 37.892 38.487 0.079 0.000 0.989 71 N HN 0.407 nan 8.380 nan 0.000 0.426 72 D N 0.068 120.480 120.400 0.020 0.000 2.224 72 D HA -0.098 4.542 4.640 -0.001 0.000 0.205 72 D C 1.722 178.034 176.300 0.021 0.000 0.965 72 D CA 0.270 54.285 54.000 0.024 0.000 0.852 72 D CB -0.069 40.765 40.800 0.056 0.000 0.947 72 D HN 0.100 nan 8.370 nan 0.000 0.494 73 F N 1.108 120.972 119.950 -0.144 0.000 2.084 73 F HA -0.072 4.454 4.527 -0.002 0.000 0.296 73 F C 1.857 177.462 175.800 -0.325 0.000 1.111 73 F CA 1.129 59.003 58.000 -0.211 0.000 1.224 73 F CB -0.413 38.453 39.000 -0.225 0.000 0.991 73 F HN -0.069 nan 8.300 nan 0.000 0.471 74 I N 1.407 121.488 120.570 -0.816 0.000 2.394 74 I HA -0.166 4.003 4.170 -0.001 0.000 0.251 74 I C 2.712 178.565 176.117 -0.440 0.000 1.136 74 I CA 1.611 62.418 61.300 -0.821 0.000 1.425 74 I CB -2.211 35.401 38.000 -0.647 0.000 1.079 74 I HN 0.422 nan 8.210 nan 0.000 0.425 75 E N 1.192 121.232 120.200 -0.266 0.000 2.047 75 E HA -0.219 4.130 4.350 -0.001 0.000 0.191 75 E C 2.140 178.689 176.600 -0.085 0.000 0.987 75 E CA 1.417 57.738 56.400 -0.132 0.000 0.799 75 E CB -0.883 28.778 29.700 -0.065 0.000 0.752 75 E HN 0.369 nan 8.360 nan 0.000 0.449 76 I N 0.511 121.044 120.570 -0.061 0.000 2.394 76 I HA 0.076 4.245 4.170 -0.001 0.000 0.251 76 I C 2.621 178.789 176.117 0.085 0.000 1.136 76 I CA 1.315 62.657 61.300 0.070 0.000 1.425 76 I CB -0.268 37.841 38.000 0.182 0.000 1.079 76 I HN 0.293 nan 8.210 nan 0.000 0.425 77 A N 0.203 122.893 122.820 -0.216 0.000 1.898 77 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 77 A C 2.271 179.837 177.584 -0.031 0.000 1.181 77 A CA 1.318 53.202 52.037 -0.257 0.000 0.620 77 A CB -0.516 17.995 19.000 -0.815 0.000 0.819 77 A HN 0.277 nan 8.150 nan 0.000 0.442 78 K N -0.171 120.150 120.400 -0.131 0.000 2.103 78 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 78 K C 1.920 178.494 176.600 -0.043 0.000 1.048 78 K CA 1.634 57.856 56.287 -0.108 0.000 0.930 78 K CB -0.310 32.132 32.500 -0.098 0.000 0.716 78 K HN 0.776 nan 8.250 nan 0.000 0.444 79 E N 0.314 120.537 120.200 0.039 0.000 2.072 79 E HA -0.092 4.257 4.350 -0.001 0.000 0.190 79 E C 1.898 178.652 176.600 0.257 0.000 0.982 79 E CA 0.781 57.258 56.400 0.129 0.000 0.803 79 E CB 0.051 29.839 29.700 0.147 0.000 0.755 79 E HN 0.228 nan 8.360 nan 0.000 0.453 80 A N 2.175 125.147 122.820 0.253 0.000 1.933 80 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 80 A C 2.143 179.608 177.584 -0.199 0.000 1.175 80 A CA 1.704 53.829 52.037 0.147 0.000 0.628 80 A CB -0.669 18.559 19.000 0.381 0.000 0.814 80 A HN 0.377 nan 8.150 nan 0.000 0.444 81 R N 0.083 120.369 120.500 -0.356 0.000 2.285 81 R HA -0.075 4.264 4.340 -0.001 0.000 0.213 81 R C 1.595 177.716 176.300 -0.299 0.000 1.068 81 R CA 1.715 57.399 56.100 -0.694 0.000 1.004 81 R CB -1.211 28.364 30.300 -1.209 0.000 0.873 81 R HN 0.504 nan 8.270 nan 0.000 0.467 82 T N -1.883 112.628 114.554 -0.072 0.000 3.088 82 T HA -0.004 4.345 4.350 -0.001 0.000 0.259 82 T C 1.133 175.945 174.700 0.186 0.000 1.122 82 T CA 0.368 62.502 62.100 0.056 0.000 1.095 82 T CB -0.163 68.766 68.868 0.100 0.000 0.930 82 T HN 0.560 nan 8.240 nan 0.000 0.508 83 F N -0.549 119.380 119.950 -0.034 0.000 2.912 83 F HA 0.613 5.139 4.527 -0.001 0.000 0.357 83 F C -0.299 175.509 175.800 0.014 0.000 1.003 83 F CA -1.173 56.824 58.000 -0.005 0.000 1.132 83 F CB 0.245 39.247 39.000 0.003 0.000 1.055 83 F HN -0.115 nan 8.300 nan 0.000 0.572 84 V N 2.801 122.353 119.914 -0.603 0.000 2.834 84 V HA 0.108 4.227 4.120 -0.001 0.000 0.301 84 V C 0.626 176.644 176.094 -0.128 0.000 1.066 84 V CA -0.823 61.223 62.300 -0.424 0.000 1.052 84 V CB 1.038 32.592 31.823 -0.449 0.000 1.021 84 V HN 0.420 nan 8.190 nan 0.000 0.480 85 N N 3.247 121.917 118.700 -0.050 0.000 2.412 85 N HA -0.057 4.682 4.740 -0.001 0.000 0.258 85 N C 1.291 176.863 175.510 0.103 0.000 1.236 85 N CA -0.099 52.973 53.050 0.036 0.000 0.882 85 N CB 0.917 39.430 38.487 0.043 0.000 1.066 85 N HN 0.870 nan 8.380 nan 0.000 0.465 86 E N 3.865 124.171 120.200 0.177 0.000 2.153 86 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 86 E C 1.537 178.410 176.600 0.455 0.000 0.988 86 E CA 1.470 58.066 56.400 0.327 0.000 0.811 86 E CB -0.760 29.171 29.700 0.385 0.000 0.746 86 E HN 0.770 nan 8.360 nan 0.000 0.466 87 G N 1.883 110.836 108.800 0.255 0.000 2.394 87 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.215 87 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.215 87 G C 1.676 176.532 174.900 -0.073 0.000 1.165 87 G CA 0.657 45.865 45.100 0.181 0.000 0.784 87 G HN 0.296 nan 8.290 nan 0.000 0.535 88 L N -0.732 120.219 121.223 -0.453 0.000 2.131 88 L HA 0.080 4.419 4.340 -0.001 0.000 0.210 88 L C 2.485 179.263 176.870 -0.154 0.000 1.092 88 L CA 1.226 55.534 54.840 -0.888 0.000 0.759 88 L CB -0.206 41.546 42.059 -0.512 0.000 0.903 88 L HN 0.243 nan 8.230 nan 0.000 0.435 89 F N 0.394 120.337 119.950 -0.013 0.000 2.084 89 F HA -0.145 4.381 4.527 -0.002 0.000 0.296 89 F C 2.393 178.389 175.800 0.326 0.000 1.111 89 F CA 1.430 59.516 58.000 0.143 0.000 1.224 89 F CB -0.576 38.495 39.000 0.117 0.000 0.991 89 F HN 0.088 nan 8.300 nan 0.000 0.471 90 A N 0.047 123.164 122.820 0.496 0.000 1.948 90 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 90 A C 2.172 180.154 177.584 0.663 0.000 1.177 90 A CA 1.827 54.259 52.037 0.657 0.000 0.636 90 A CB -1.662 17.896 19.000 0.930 0.000 0.815 90 A HN 0.565 nan 8.150 nan 0.000 0.449 91 F N 0.711 120.906 119.950 0.409 0.000 2.051 91 F HA -0.037 4.489 4.527 -0.001 0.000 0.296 91 F C 2.606 178.500 175.800 0.156 0.000 1.122 91 F CA 1.535 59.663 58.000 0.214 0.000 1.201 91 F CB -0.551 38.442 39.000 -0.012 0.000 0.978 91 F HN 0.240 nan 8.300 nan 0.000 0.472 92 A N 0.174 123.233 122.820 0.397 0.000 1.940 92 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 92 A C 2.303 180.103 177.584 0.359 0.000 1.176 92 A CA 1.871 54.111 52.037 0.339 0.000 0.631 92 A CB -1.531 17.509 19.000 0.066 0.000 0.814 92 A HN 0.533 nan 8.150 nan 0.000 0.446 93 A N -0.617 122.334 122.820 0.218 0.000 1.930 93 A HA -0.073 4.246 4.320 -0.001 0.000 0.215 93 A C 1.994 179.821 177.584 0.404 0.000 1.176 93 A CA 1.554 53.748 52.037 0.261 0.000 0.632 93 A CB -0.426 18.364 19.000 -0.351 0.000 0.819 93 A HN 0.645 nan 8.150 nan 0.000 0.445 94 E N -0.085 120.336 120.200 0.368 0.000 2.106 94 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 94 E C 1.759 178.410 176.600 0.086 0.000 0.984 94 E CA 1.288 57.838 56.400 0.251 0.000 0.806 94 E CB -0.082 29.747 29.700 0.215 0.000 0.750 94 E HN 0.304 nan 8.360 nan 0.000 0.458 95 V N 1.122 121.052 119.914 0.027 0.000 2.343 95 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 95 V C 2.411 178.621 176.094 0.194 0.000 1.051 95 V CA 1.745 64.044 62.300 -0.001 0.000 1.036 95 V CB -0.693 31.001 31.823 -0.216 0.000 0.654 95 V HN 0.439 nan 8.190 nan 0.000 0.451 96 A N -0.120 122.869 122.820 0.281 0.000 1.877 96 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 96 A C 2.386 180.050 177.584 0.135 0.000 1.186 96 A CA 2.070 54.297 52.037 0.315 0.000 0.620 96 A CB -0.700 18.556 19.000 0.426 0.000 0.822 96 A HN 0.332 nan 8.150 nan 0.000 0.443 97 V N 0.319 120.323 119.914 0.151 0.000 2.343 97 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 97 V C 2.511 178.614 176.094 0.014 0.000 1.051 97 V CA 1.927 64.295 62.300 0.113 0.000 1.036 97 V CB -0.806 31.151 31.823 0.223 0.000 0.654 97 V HN 0.565 nan 8.190 nan 0.000 0.451 98 L N -0.757 120.404 121.223 -0.104 0.000 2.201 98 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 98 L C 2.254 178.833 176.870 -0.485 0.000 1.105 98 L CA 1.582 56.212 54.840 -0.349 0.000 0.775 98 L CB -0.597 41.092 42.059 -0.617 0.000 0.913 98 L HN 0.475 nan 8.230 nan 0.000 0.440 99 H N -1.945 117.168 119.070 0.072 0.000 2.729 99 H HA 0.207 4.762 4.556 -0.002 0.000 0.263 99 H C 0.566 176.160 175.328 0.442 0.000 0.961 99 H CA -0.397 55.761 56.048 0.185 0.000 1.217 99 H CB 0.399 30.185 29.762 0.041 0.000 1.447 99 H HN 0.072 nan 8.280 nan 0.000 0.496 100 R N 1.491 122.225 120.500 0.389 0.000 2.543 100 R HA -0.009 4.330 4.340 -0.001 0.000 0.277 100 R C 0.329 176.670 176.300 0.069 0.000 1.074 100 R CA -0.005 56.190 56.100 0.158 0.000 1.076 100 R CB 0.679 30.918 30.300 -0.102 0.000 0.993 100 R HN 0.394 nan 8.270 nan 0.000 0.459 101 D N 1.992 122.398 120.400 0.011 0.000 2.149 101 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 101 D C 0.934 177.206 176.300 -0.046 0.000 0.972 101 D CA 1.582 55.582 54.000 0.000 0.000 0.835 101 D CB 0.112 40.908 40.800 -0.007 0.000 0.966 101 D HN 0.618 nan 8.370 nan 0.000 0.476 102 D N -0.195 120.174 120.400 -0.051 0.000 2.350 102 D HA -0.101 4.538 4.640 -0.001 0.000 0.216 102 D C 1.454 177.693 176.300 -0.103 0.000 0.968 102 D CA 0.371 54.334 54.000 -0.062 0.000 0.894 102 D CB -0.570 40.249 40.800 0.033 0.000 0.909 102 D HN 0.147 nan 8.370 nan 0.000 0.520 103 C N 0.198 119.473 119.300 -0.042 0.000 2.791 103 C HA 0.214 4.673 4.460 -0.001 0.000 0.270 103 C C 0.656 175.563 174.990 -0.137 0.000 1.257 103 C CA -0.912 58.089 59.018 -0.028 0.000 1.699 103 C CB -1.185 26.597 27.740 0.070 0.000 1.904 103 C HN 0.155 nan 8.230 nan 0.000 0.603 104 K N 1.104 121.396 120.400 -0.180 0.000 2.472 104 K HA 0.334 4.653 4.320 -0.001 0.000 0.280 104 K C 1.249 177.466 176.600 -0.638 0.000 1.028 104 K CA 1.204 57.283 56.287 -0.347 0.000 1.045 104 K CB 0.071 32.450 32.500 -0.201 0.000 0.902 104 K HN 0.506 nan 8.250 nan 0.000 0.478 105 G N 2.381 110.335 108.800 -1.410 0.000 2.232 105 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.226 105 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.226 105 G C 0.046 174.619 174.900 -0.546 0.000 0.996 105 G CA -0.511 43.927 45.100 -1.104 0.000 0.626 105 G HN 0.455 nan 8.290 nan 0.000 0.509 106 L N 1.136 122.151 121.223 -0.347 0.000 2.331 106 L HA 0.581 4.920 4.340 -0.001 0.000 0.278 106 L C 0.763 177.650 176.870 0.029 0.000 1.106 106 L CA -1.039 53.770 54.840 -0.052 0.000 0.824 106 L CB 0.487 42.559 42.059 0.021 0.000 1.142 106 L HN 0.139 nan 8.230 nan 0.000 0.443 107 Y N 1.914 122.214 120.300 0.000 0.000 2.340 107 Y HA 0.417 4.966 4.550 -0.002 0.000 0.327 107 Y C 0.325 176.168 175.900 -0.096 0.000 1.321 107 Y CA -0.444 57.640 58.100 -0.027 0.000 1.433 107 Y CB 1.304 39.725 38.460 -0.065 0.000 1.373 107 Y HN 0.141 nan 8.280 nan 0.000 0.538 108 V N 3.566 123.482 119.914 0.003 0.000 2.540 108 V HA 0.344 4.463 4.120 -0.001 0.000 0.302 108 V C -2.240 173.644 176.094 -0.349 0.000 1.035 108 V CA -2.275 59.883 62.300 -0.237 0.000 0.873 108 V CB 1.660 33.345 31.823 -0.230 0.000 0.992 108 V HN 0.591 nan 8.190 nan 0.000 0.428 109 P HA 0.143 nan 4.420 nan 0.000 0.266 109 P C -2.766 174.268 177.300 -0.444 0.000 1.195 109 P CA -1.221 61.419 63.100 -0.766 0.000 0.768 109 P CB -0.208 30.570 31.700 -1.538 0.000 0.838 110 P HA -0.087 nan 4.420 nan 0.000 0.262 110 P C 1.293 178.532 177.300 -0.101 0.000 1.182 110 P CA 0.287 63.321 63.100 -0.110 0.000 0.761 110 P CB 0.301 31.940 31.700 -0.102 0.000 0.795 111 V N 3.956 123.832 119.914 -0.063 0.000 2.594 111 V HA -0.253 3.866 4.120 -0.001 0.000 0.253 111 V C 1.996 177.980 176.094 -0.183 0.000 1.069 111 V CA 2.038 64.258 62.300 -0.134 0.000 1.082 111 V CB -0.865 30.762 31.823 -0.328 0.000 0.680 111 V HN 0.620 nan 8.190 nan 0.000 0.469 112 Q N -0.721 118.767 119.800 -0.521 0.000 2.297 112 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 112 Q C 1.618 177.500 176.000 -0.196 0.000 0.962 112 Q CA 1.809 57.095 55.803 -0.862 0.000 0.879 112 Q CB -0.306 27.725 28.738 -1.179 0.000 0.947 112 Q HN 0.744 nan 8.270 nan 0.000 0.462 113 E N 0.284 120.453 120.200 -0.052 0.000 2.400 113 E HA 0.156 4.505 4.350 -0.001 0.000 0.195 113 E C 1.883 178.589 176.600 0.176 0.000 1.012 113 E CA -0.001 56.474 56.400 0.124 0.000 0.875 113 E CB 0.292 30.140 29.700 0.246 0.000 0.859 113 E HN 0.370 nan 8.360 nan 0.000 0.498 114 I N -0.232 120.392 120.570 0.090 0.000 2.400 114 I HA -0.083 4.086 4.170 -0.001 0.000 0.248 114 I C 0.320 176.262 176.117 -0.291 0.000 1.109 114 I CA 0.793 62.049 61.300 -0.073 0.000 1.425 114 I CB 0.359 38.236 38.000 -0.205 0.000 1.094 114 I HN -0.032 nan 8.210 nan 0.000 0.425 115 F N 1.782 121.853 119.950 0.203 0.000 2.523 115 F HA 0.324 4.851 4.527 -0.001 0.000 0.322 115 F C -1.686 174.305 175.800 0.318 0.000 1.361 115 F CA -2.522 55.616 58.000 0.229 0.000 1.151 115 F CB 0.042 39.175 39.000 0.222 0.000 1.391 115 F HN -0.128 nan 8.300 nan 0.000 0.566 116 P HA -0.171 nan 4.420 nan 0.000 0.223 116 P C 0.796 178.315 177.300 0.364 0.000 1.144 116 P CA 1.346 64.652 63.100 0.343 0.000 0.783 116 P CB 0.192 32.020 31.700 0.214 0.000 0.771 117 D N -0.024 120.581 120.400 0.341 0.000 2.363 117 D HA -0.090 4.550 4.640 -0.001 0.000 0.226 117 D C 1.260 177.704 176.300 0.241 0.000 1.020 117 D CA 0.492 54.657 54.000 0.274 0.000 0.892 117 D CB -0.275 40.669 40.800 0.239 0.000 0.900 117 D HN 0.250 nan 8.370 nan 0.000 0.531 118 K N -0.969 119.563 120.400 0.221 0.000 2.358 118 K HA 0.175 4.494 4.320 -0.001 0.000 0.197 118 K C 0.459 176.779 176.600 -0.467 0.000 1.025 118 K CA -0.017 56.202 56.287 -0.115 0.000 1.104 118 K CB 0.406 32.760 32.500 -0.243 0.000 0.855 118 K HN 0.078 nan 8.250 nan 0.000 0.531 119 F N -0.039 119.944 119.950 0.056 0.000 2.747 119 F HA 0.244 4.770 4.527 -0.000 0.000 0.305 119 F C 0.539 176.337 175.800 -0.003 0.000 1.065 119 F CA -0.441 57.559 58.000 -0.001 0.000 1.230 119 F CB 0.714 39.697 39.000 -0.029 0.000 1.027 119 F HN -0.197 nan 8.300 nan 0.000 0.607 120 I N 3.208 123.906 120.570 0.214 0.000 2.412 120 I HA 0.299 4.468 4.170 -0.001 0.000 0.296 120 I C -2.233 173.975 176.117 0.151 0.000 0.987 120 I CA -3.041 58.359 61.300 0.166 0.000 1.180 120 I CB 1.006 39.117 38.000 0.186 0.000 1.340 120 I HN -0.212 nan 8.210 nan 0.000 0.455 121 P HA 0.016 nan 4.420 nan 0.000 0.269 121 P C 0.849 178.226 177.300 0.129 0.000 1.209 121 P CA 0.077 63.257 63.100 0.133 0.000 0.776 121 P CB 0.858 32.629 31.700 0.118 0.000 0.876 122 S N 2.365 118.143 115.700 0.129 0.000 2.392 122 S HA -0.259 4.210 4.470 -0.001 0.000 0.232 122 S C 1.934 176.581 174.600 0.077 0.000 1.041 122 S CA 1.879 60.146 58.200 0.111 0.000 1.026 122 S CB -0.856 62.410 63.200 0.111 0.000 0.845 122 S HN 0.585 nan 8.310 nan 0.000 0.465 123 A N 1.061 123.914 122.820 0.056 0.000 1.873 123 A HA 0.221 4.540 4.320 -0.001 0.000 0.215 123 A C 2.478 180.107 177.584 0.075 0.000 1.186 123 A CA 1.857 53.919 52.037 0.042 0.000 0.616 123 A CB -1.380 17.627 19.000 0.012 0.000 0.823 123 A HN 0.758 nan 8.150 nan 0.000 0.442 124 A N -0.141 122.738 122.820 0.099 0.000 1.902 124 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 124 A C 2.016 179.694 177.584 0.157 0.000 1.181 124 A CA 1.570 53.683 52.037 0.126 0.000 0.623 124 A CB -0.469 18.616 19.000 0.142 0.000 0.818 124 A HN 0.403 nan 8.150 nan 0.000 0.443 125 I N 0.720 121.390 120.570 0.168 0.000 2.226 125 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 125 I C 2.346 178.624 176.117 0.268 0.000 1.100 125 I CA 1.526 62.963 61.300 0.228 0.000 1.374 125 I CB -1.431 36.693 38.000 0.207 0.000 1.057 125 I HN 0.534 nan 8.210 nan 0.000 0.413 126 N N 1.041 119.814 118.700 0.122 0.000 2.142 126 N HA -0.231 4.508 4.740 -0.001 0.000 0.186 126 N C 1.853 177.450 175.510 0.146 0.000 1.023 126 N CA 1.159 54.219 53.050 0.017 0.000 0.852 126 N CB 0.088 38.556 38.487 -0.032 0.000 0.998 126 N HN 0.419 nan 8.380 nan 0.000 0.424 127 E N 0.362 120.649 120.200 0.146 0.000 2.153 127 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 127 E C 1.668 178.380 176.600 0.188 0.000 0.988 127 E CA 0.759 57.243 56.400 0.140 0.000 0.811 127 E CB -0.105 29.657 29.700 0.103 0.000 0.746 127 E HN 0.430 nan 8.360 nan 0.000 0.466 128 A N 0.436 123.398 122.820 0.238 0.000 2.131 128 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 128 A C 0.607 178.277 177.584 0.143 0.000 1.158 128 A CA 0.550 52.694 52.037 0.178 0.000 0.665 128 A CB -0.511 18.587 19.000 0.164 0.000 0.795 128 A HN 0.208 nan 8.150 nan 0.000 0.460 129 F N 0.553 120.521 119.950 0.030 0.000 2.605 129 F HA 0.314 4.840 4.527 -0.001 0.000 0.352 129 F C 1.104 176.915 175.800 0.019 0.000 1.236 129 F CA -0.207 57.807 58.000 0.023 0.000 1.267 129 F CB 0.269 39.285 39.000 0.026 0.000 1.632 129 F HN 0.008 nan 8.300 nan 0.000 0.639 130 K N 1.613 122.062 120.400 0.082 0.000 2.311 130 K HA 0.246 4.565 4.320 -0.001 0.000 0.206 130 K C 1.562 178.186 176.600 0.039 0.000 1.056 130 K CA 0.732 57.054 56.287 0.058 0.000 1.051 130 K CB -0.731 31.785 32.500 0.026 0.000 1.299 130 K HN 0.237 nan 8.250 nan 0.000 0.461 144 L N 6.649 127.882 121.223 0.017 0.000 2.516 144 L HA 0.752 5.091 4.340 -0.001 0.000 0.267 144 L C -1.349 175.549 176.870 0.047 0.000 0.957 144 L CA -0.450 54.407 54.840 0.029 0.000 0.860 144 L CB 1.961 44.032 42.059 0.020 0.000 1.265 144 L HN 0.349 nan 8.230 nan 0.000 0.403 145 V N 0.217 120.170 119.914 0.066 0.000 2.444 145 V HA 0.794 4.913 4.120 -0.001 0.000 0.294 145 V C 0.010 176.167 176.094 0.106 0.000 1.022 145 V CA -0.036 62.315 62.300 0.085 0.000 0.850 145 V CB 1.034 32.917 31.823 0.100 0.000 0.992 145 V HN 0.873 nan 8.190 nan 0.000 0.426 146 D N 3.808 124.273 120.400 0.108 0.000 2.352 146 D HA 0.681 5.320 4.640 -0.001 0.000 0.245 146 D C 0.428 176.829 176.300 0.168 0.000 1.224 146 D CA 0.471 54.556 54.000 0.142 0.000 0.879 146 D CB 1.316 42.198 40.800 0.137 0.000 1.057 146 D HN 1.575 nan 8.370 nan 0.000 0.491 152 N N 2.421 121.062 118.700 -0.099 0.000 2.454 152 N HA 0.411 5.151 4.740 -0.001 0.000 0.260 152 N C 0.623 176.048 175.510 -0.142 0.000 1.218 152 N CA -0.091 52.904 53.050 -0.092 0.000 0.904 152 N CB 0.510 38.964 38.487 -0.055 0.000 1.065 152 N HN 0.525 nan 8.380 nan 0.000 0.462 153 I N 2.840 123.321 120.570 -0.150 0.000 2.372 153 I HA 0.056 4.225 4.170 -0.001 0.000 0.298 153 I C 0.423 176.500 176.117 -0.066 0.000 1.137 153 I CA -0.196 60.996 61.300 -0.181 0.000 1.314 153 I CB -0.094 37.850 38.000 -0.092 0.000 1.444 153 I HN 0.525 nan 8.210 nan 0.000 0.541 154 L N 3.868 125.057 121.223 -0.056 0.000 2.667 154 L HA 0.279 4.619 4.340 -0.001 0.000 0.232 154 L C 0.246 177.134 176.870 0.030 0.000 1.138 154 L CA 0.489 55.325 54.840 -0.006 0.000 0.921 154 L CB -0.756 41.298 42.059 -0.009 0.000 1.180 154 L HN 0.493 nan 8.230 nan 0.000 0.487 155 D N 0.105 120.538 120.400 0.055 0.000 2.686 155 D HA 0.305 4.944 4.640 -0.001 0.000 0.249 155 D C -1.666 174.731 176.300 0.161 0.000 1.260 155 D CA -1.491 52.576 54.000 0.110 0.000 0.910 155 D CB 2.560 43.444 40.800 0.140 0.000 1.323 155 D HN -0.201 nan 8.370 nan 0.000 0.561 156 P HA -0.156 nan 4.420 nan 0.000 0.219 156 P C 0.942 178.336 177.300 0.157 0.000 1.146 156 P CA 0.690 63.872 63.100 0.136 0.000 0.808 156 P CB 0.584 32.341 31.700 0.096 0.000 0.779 157 E N -0.329 119.973 120.200 0.171 0.000 2.333 157 E HA -0.207 4.142 4.350 -0.001 0.000 0.198 157 E C 1.858 178.579 176.600 0.201 0.000 1.007 157 E CA 0.610 57.112 56.400 0.171 0.000 0.845 157 E CB -1.201 28.613 29.700 0.191 0.000 0.766 157 E HN 0.283 nan 8.360 nan 0.000 0.507 158 Y N 0.762 121.137 120.300 0.126 0.000 2.352 158 Y HA -0.035 4.514 4.550 -0.002 0.000 0.292 158 Y C 1.534 177.515 175.900 0.135 0.000 1.136 158 Y CA 1.370 59.553 58.100 0.138 0.000 1.227 158 Y CB 0.111 38.645 38.460 0.122 0.000 0.991 158 Y HN -0.043 nan 8.280 nan 0.000 0.545 159 R N 0.030 120.605 120.500 0.126 0.000 2.328 159 R HA -0.021 4.318 4.340 -0.001 0.000 0.207 159 R C 0.865 177.216 176.300 0.086 0.000 1.056 159 R CA 0.903 57.056 56.100 0.088 0.000 1.016 159 R CB -0.186 30.188 30.300 0.123 0.000 0.872 159 R HN 0.398 nan 8.270 nan 0.000 0.471 160 L N -0.753 120.437 121.223 -0.055 0.000 2.857 160 L HA 0.273 4.612 4.340 -0.001 0.000 0.249 160 L C 1.761 178.436 176.870 -0.325 0.000 1.172 160 L CA -0.257 54.415 54.840 -0.280 0.000 0.980 160 L CB 0.559 42.492 42.059 -0.210 0.000 1.299 160 L HN 0.050 nan 8.230 nan 0.000 0.535 161 A N 0.380 123.072 122.820 -0.213 0.000 2.015 161 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 161 A C 2.044 179.587 177.584 -0.069 0.000 1.163 161 A CA 1.451 53.406 52.037 -0.137 0.000 0.646 161 A CB -0.595 18.239 19.000 -0.277 0.000 0.806 161 A HN 0.621 nan 8.150 nan 0.000 0.448 162 Y N -2.803 117.505 120.300 0.013 0.000 2.333 162 Y HA -0.175 4.375 4.550 -0.001 0.000 0.290 162 Y C 2.086 178.087 175.900 0.168 0.000 1.144 162 Y CA 1.306 59.465 58.100 0.098 0.000 1.228 162 Y CB -0.792 37.717 38.460 0.082 0.000 0.985 162 Y HN 0.339 nan 8.280 nan 0.000 0.542 163 Y N 1.164 121.123 120.300 -0.568 0.000 2.239 163 Y HA 0.125 4.674 4.550 -0.002 0.000 0.293 163 Y C 2.524 178.358 175.900 -0.110 0.000 1.126 163 Y CA 0.906 58.837 58.100 -0.282 0.000 1.128 163 Y CB -0.312 37.897 38.460 -0.418 0.000 1.066 163 Y HN -0.143 nan 8.280 nan 0.000 0.516 164 R N 0.459 121.037 120.500 0.131 0.000 2.083 164 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 164 R C 1.430 177.720 176.300 -0.016 0.000 1.137 164 R CA 2.050 58.209 56.100 0.099 0.000 0.951 164 R CB -0.344 30.022 30.300 0.111 0.000 0.851 164 R HN 0.471 nan 8.270 nan 0.000 0.434 165 E N 0.602 120.810 120.200 0.013 0.000 2.403 165 E HA -0.007 4.342 4.350 -0.001 0.000 0.188 165 E C -0.689 175.928 176.600 0.028 0.000 1.056 165 E CA -0.281 56.137 56.400 0.031 0.000 0.892 165 E CB 0.178 29.931 29.700 0.088 0.000 1.049 165 E HN 0.237 nan 8.360 nan 0.000 0.465 166 D N -0.131 120.265 120.400 -0.006 0.000 2.417 166 D HA -0.045 4.594 4.640 -0.001 0.000 0.250 166 D C 1.230 177.546 176.300 0.026 0.000 1.166 166 D CA -0.135 53.881 54.000 0.028 0.000 0.881 166 D CB 1.205 41.989 40.800 -0.026 0.000 1.164 166 D HN -0.214 nan 8.370 nan 0.000 0.467 167 V N 4.165 124.101 119.914 0.036 0.000 2.332 167 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 167 V C 2.343 178.479 176.094 0.071 0.000 1.055 167 V CA 2.240 64.590 62.300 0.082 0.000 1.038 167 V CB -0.930 30.798 31.823 -0.158 0.000 0.651 167 V HN 0.839 nan 8.190 nan 0.000 0.450 168 G N -0.730 108.091 108.800 0.035 0.000 2.402 168 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 168 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 168 G C 1.668 176.500 174.900 -0.115 0.000 1.162 168 G CA 0.903 45.995 45.100 -0.013 0.000 0.777 168 G HN 0.474 nan 8.290 nan 0.000 0.539 169 I N 0.558 120.968 120.570 -0.266 0.000 2.226 169 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 169 I C 2.362 178.417 176.117 -0.104 0.000 1.100 169 I CA 0.983 62.026 61.300 -0.428 0.000 1.374 169 I CB -0.053 37.565 38.000 -0.638 0.000 1.057 169 I HN 0.132 nan 8.210 nan 0.000 0.413 170 N N 0.774 119.486 118.700 0.019 0.000 2.270 170 N HA -0.092 4.647 4.740 -0.001 0.000 0.181 170 N C 1.831 177.535 175.510 0.324 0.000 1.016 170 N CA 1.276 54.424 53.050 0.162 0.000 0.870 170 N CB -0.039 38.526 38.487 0.129 0.000 0.979 170 N HN 0.394 nan 8.380 nan 0.000 0.431 171 A N 1.265 124.273 122.820 0.313 0.000 1.898 171 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 171 A C 2.058 179.790 177.584 0.246 0.000 1.181 171 A CA 1.200 53.374 52.037 0.230 0.000 0.620 171 A CB -0.991 18.080 19.000 0.118 0.000 0.819 171 A HN 0.433 nan 8.150 nan 0.000 0.442 172 H N -1.314 117.884 119.070 0.214 0.000 2.319 172 H HA -0.226 4.329 4.556 -0.002 0.000 0.299 172 H C 2.044 177.609 175.328 0.395 0.000 1.092 172 H CA 2.007 58.237 56.048 0.304 0.000 1.302 172 H CB -0.502 29.354 29.762 0.156 0.000 1.373 172 H HN 0.772 nan 8.280 nan 0.000 0.497 173 H N -0.311 118.806 119.070 0.078 0.000 2.352 173 H HA -0.186 4.369 4.556 -0.002 0.000 0.299 173 H C 2.465 177.989 175.328 0.327 0.000 1.097 173 H CA 1.325 57.444 56.048 0.119 0.000 1.311 173 H CB -0.405 29.467 29.762 0.183 0.000 1.377 173 H HN 0.596 nan 8.280 nan 0.000 0.504 174 W N 1.631 122.981 121.300 0.084 0.000 2.355 174 W HA -0.205 4.453 4.660 -0.002 0.000 0.309 174 W C 1.782 178.323 176.519 0.036 0.000 1.206 174 W CA 1.406 58.771 57.345 0.034 0.000 1.284 174 W CB -0.539 28.910 29.460 -0.018 0.000 1.145 174 W HN 0.381 nan 8.180 nan 0.000 0.502 175 H N -1.343 117.841 119.070 0.190 0.000 2.357 175 H HA -0.178 4.377 4.556 -0.001 0.000 0.301 175 H C 1.850 177.137 175.328 -0.067 0.000 1.082 175 H CA 1.790 57.849 56.048 0.018 0.000 1.342 175 H CB -1.424 28.426 29.762 0.148 0.000 1.389 175 H HN 0.386 nan 8.280 nan 0.000 0.511 176 W N 1.925 123.171 121.300 -0.091 0.000 2.338 176 W HA -0.194 4.465 4.660 -0.001 0.000 0.304 176 W C 2.366 178.831 176.519 -0.090 0.000 1.212 176 W CA 1.549 58.826 57.345 -0.113 0.000 1.264 176 W CB -0.272 29.004 29.460 -0.307 0.000 1.142 176 W HN 0.229 nan 8.180 nan 0.000 0.512 177 H N -0.253 118.986 119.070 0.281 0.000 2.545 177 H HA -0.032 4.523 4.556 -0.001 0.000 0.282 177 H C 2.025 177.242 175.328 -0.186 0.000 1.020 177 H CA 1.522 57.668 56.048 0.163 0.000 1.243 177 H CB -0.224 29.615 29.762 0.129 0.000 1.377 177 H HN 0.303 nan 8.280 nan 0.000 0.581 178 L N -0.533 120.523 121.223 -0.277 0.000 2.416 178 L HA -0.013 4.326 4.340 -0.001 0.000 0.216 178 L C 2.210 178.839 176.870 -0.401 0.000 1.098 178 L CA 0.163 54.733 54.840 -0.449 0.000 0.840 178 L CB 0.309 42.033 42.059 -0.558 0.000 0.981 178 L HN 0.014 nan 8.230 nan 0.000 0.462 179 V N -1.560 118.056 119.914 -0.498 0.000 2.649 179 V HA -0.166 3.954 4.120 -0.001 0.000 0.248 179 V C 0.325 175.706 176.094 -1.188 0.000 1.054 179 V CA 1.090 62.927 62.300 -0.772 0.000 1.073 179 V CB -0.390 30.918 31.823 -0.858 0.000 0.699 179 V HN 0.303 nan 8.190 nan 0.000 0.463 180 Y N 1.249 121.153 120.300 -0.659 0.000 2.562 180 Y HA 0.402 4.951 4.550 -0.001 0.000 0.363 180 Y C -2.409 173.316 175.900 -0.291 0.000 0.991 180 Y CA -3.318 54.394 58.100 -0.647 0.000 1.121 180 Y CB 0.179 38.006 38.460 -1.056 0.000 1.159 180 Y HN 0.180 nan 8.280 nan 0.000 0.651 181 P HA 0.023 nan 4.420 nan 0.000 0.271 181 P C 0.780 178.222 177.300 0.237 0.000 1.216 181 P CA 0.284 63.465 63.100 0.136 0.000 0.776 181 P CB 1.883 33.659 31.700 0.128 0.000 0.881 182 S N 1.067 116.931 115.700 0.274 0.000 2.481 182 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 182 S C 1.357 176.120 174.600 0.271 0.000 0.996 182 S CA 1.343 59.686 58.200 0.238 0.000 0.942 182 S CB -1.425 61.883 63.200 0.180 0.000 0.768 182 S HN 0.602 nan 8.310 nan 0.000 0.520 183 T N -2.770 111.955 114.554 0.284 0.000 3.144 183 T HA 0.113 4.462 4.350 -0.001 0.000 0.249 183 T C 0.330 175.168 174.700 0.230 0.000 1.089 183 T CA -0.689 61.557 62.100 0.243 0.000 0.989 183 T CB -0.600 68.374 68.868 0.178 0.000 0.992 183 T HN 0.553 nan 8.240 nan 0.000 0.540 184 W N 3.509 124.866 121.300 0.094 0.000 2.417 184 W HA 0.218 4.877 4.660 -0.002 0.000 0.332 184 W C -0.606 175.928 176.519 0.024 0.000 1.413 184 W CA -0.307 57.055 57.345 0.029 0.000 1.299 184 W CB 0.104 29.520 29.460 -0.074 0.000 1.304 184 W HN 0.135 nan 8.180 nan 0.000 0.565 185 N N 7.854 126.276 118.700 -0.463 0.000 2.558 185 N HA 0.237 4.976 4.740 -0.001 0.000 0.242 185 N C -1.932 173.398 175.510 -0.300 0.000 0.979 185 N CA -2.223 50.541 53.050 -0.476 0.000 0.931 185 N CB 1.617 39.617 38.487 -0.812 0.000 1.122 185 N HN 0.074 nan 8.380 nan 0.000 0.508 186 P HA -0.178 nan 4.420 nan 0.000 0.215 186 P C 1.019 178.386 177.300 0.112 0.000 1.153 186 P CA 1.737 64.944 63.100 0.179 0.000 0.853 186 P CB 0.253 32.136 31.700 0.304 0.000 0.788 187 K N -1.440 119.019 120.400 0.099 0.000 2.217 187 K HA -0.184 4.136 4.320 -0.001 0.000 0.202 187 K C 2.190 178.800 176.600 0.018 0.000 1.051 187 K CA 1.179 57.511 56.287 0.074 0.000 0.952 187 K CB -1.249 31.307 32.500 0.095 0.000 0.736 187 K HN 0.153 nan 8.250 nan 0.000 0.453 188 Y N 1.203 121.390 120.300 -0.188 0.000 2.109 188 Y HA -0.122 4.427 4.550 -0.001 0.000 0.285 188 Y C 1.681 177.364 175.900 -0.361 0.000 1.131 188 Y CA 1.530 59.435 58.100 -0.325 0.000 1.121 188 Y CB -0.301 37.828 38.460 -0.552 0.000 0.987 188 Y HN -0.075 nan 8.280 nan 0.000 0.495 189 F N 0.300 120.046 119.950 -0.339 0.000 2.502 189 F HA 0.116 4.642 4.527 -0.002 0.000 0.298 189 F C 2.261 177.976 175.800 -0.143 0.000 1.111 189 F CA 1.419 59.141 58.000 -0.464 0.000 1.445 189 F CB -0.499 38.001 39.000 -0.834 0.000 1.081 189 F HN 0.343 nan 8.300 nan 0.000 0.558 190 G N -0.552 108.301 108.800 0.089 0.000 2.234 190 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 190 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 190 G C 0.397 175.399 174.900 0.170 0.000 0.987 190 G CA 0.527 45.697 45.100 0.116 0.000 0.625 190 G HN 0.659 nan 8.290 nan 0.000 0.532 191 K N -0.118 120.431 120.400 0.248 0.000 2.259 191 K HA 0.867 5.186 4.320 -0.001 0.000 0.249 191 K C -0.234 176.595 176.600 0.381 0.000 0.942 191 K CA -0.334 56.116 56.287 0.272 0.000 0.816 191 K CB 1.026 33.690 32.500 0.274 0.000 1.155 191 K HN 0.486 nan 8.250 nan 0.000 0.428 192 K N 1.587 122.134 120.400 0.245 0.000 2.203 192 K HA 0.458 4.777 4.320 -0.001 0.000 0.251 192 K C -0.675 175.943 176.600 0.029 0.000 0.944 192 K CA -0.985 55.436 56.287 0.223 0.000 0.829 192 K CB 1.633 34.223 32.500 0.150 0.000 1.125 192 K HN 0.354 nan 8.250 nan 0.000 0.430 193 K N 2.249 122.577 120.400 -0.119 0.000 2.231 193 K HA 0.083 4.402 4.320 -0.001 0.000 0.275 193 K C -0.775 175.821 176.600 -0.008 0.000 1.105 193 K CA -0.412 55.755 56.287 -0.199 0.000 0.931 193 K CB 0.467 32.712 32.500 -0.425 0.000 1.296 193 K HN 0.657 nan 8.250 nan 0.000 0.446 194 D N 1.970 122.391 120.400 0.036 0.000 2.531 194 D HA -0.094 4.546 4.640 -0.001 0.000 0.239 194 D C 0.035 176.356 176.300 0.036 0.000 1.144 194 D CA 0.577 54.608 54.000 0.051 0.000 0.869 194 D CB 0.350 41.191 40.800 0.068 0.000 1.160 194 D HN 0.342 nan 8.370 nan 0.000 0.484 195 R N 1.870 122.380 120.500 0.016 0.000 3.405 195 R HA -0.290 4.050 4.340 -0.001 0.000 0.258 195 R C 1.187 177.459 176.300 -0.047 0.000 1.030 195 R CA 0.958 57.049 56.100 -0.016 0.000 0.691 195 R CB -1.161 29.102 30.300 -0.062 0.000 1.093 195 R HN 0.540 nan 8.270 nan 0.000 0.448 196 K N 0.249 120.639 120.400 -0.017 0.000 2.097 196 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 196 K C 2.133 178.790 176.600 0.093 0.000 1.049 196 K CA 1.742 58.014 56.287 -0.024 0.000 0.933 196 K CB -0.243 32.282 32.500 0.041 0.000 0.717 196 K HN 0.433 nan 8.250 nan 0.000 0.442 197 G N 0.670 109.528 108.800 0.097 0.000 2.422 197 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 197 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 197 G C 1.345 176.354 174.900 0.182 0.000 1.146 197 G CA 0.917 46.106 45.100 0.149 0.000 0.769 197 G HN 0.528 nan 8.290 nan 0.000 0.547 198 E N -0.293 119.964 120.200 0.094 0.000 2.112 198 E HA 0.061 4.411 4.350 -0.001 0.000 0.190 198 E C 2.291 178.956 176.600 0.109 0.000 0.979 198 E CA 0.110 56.563 56.400 0.088 0.000 0.814 198 E CB -0.180 29.532 29.700 0.019 0.000 0.762 198 E HN 0.354 nan 8.360 nan 0.000 0.460 199 L N 0.530 121.780 121.223 0.046 0.000 2.109 199 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 199 L C 2.271 179.277 176.870 0.227 0.000 1.086 199 L CA 0.993 55.876 54.840 0.071 0.000 0.760 199 L CB -0.364 41.633 42.059 -0.104 0.000 0.910 199 L HN 0.279 nan 8.230 nan 0.000 0.437 200 F N 0.243 120.328 119.950 0.225 0.000 2.095 200 F HA -0.341 4.184 4.527 -0.002 0.000 0.298 200 F C 2.537 178.343 175.800 0.010 0.000 1.104 200 F CA 2.118 60.254 58.000 0.226 0.000 1.232 200 F CB -0.821 38.342 39.000 0.270 0.000 0.987 200 F HN 0.204 nan 8.300 nan 0.000 0.475 201 Y N -0.103 119.997 120.300 -0.333 0.000 2.070 201 Y HA -0.321 4.228 4.550 -0.002 0.000 0.280 201 Y C 2.357 178.011 175.900 -0.409 0.000 1.148 201 Y CA 2.277 59.941 58.100 -0.726 0.000 1.125 201 Y CB -1.706 36.114 38.460 -1.067 0.000 0.975 201 Y HN 0.258 nan 8.280 nan 0.000 0.492 202 Y N 0.352 120.077 120.300 -0.958 0.000 2.181 202 Y HA -0.264 4.285 4.550 -0.001 0.000 0.288 202 Y C 2.582 178.080 175.900 -0.670 0.000 1.146 202 Y CA 2.063 59.632 58.100 -0.886 0.000 1.164 202 Y CB -0.750 37.465 38.460 -0.408 0.000 0.982 202 Y HN 0.389 nan 8.280 nan 0.000 0.515 203 M N -0.293 118.895 119.600 -0.688 0.000 2.065 203 M HA -0.228 4.251 4.480 -0.001 0.000 0.259 203 M C 1.876 177.580 176.300 -0.994 0.000 1.069 203 M CA 2.275 56.977 55.300 -0.996 0.000 1.110 203 M CB -0.806 30.989 32.600 -1.341 0.000 1.328 203 M HN 0.340 nan 8.290 nan 0.000 0.405 204 H N -0.920 117.682 119.070 -0.779 0.000 2.457 204 H HA -0.063 4.492 4.556 -0.001 0.000 0.294 204 H C 2.035 177.130 175.328 -0.387 0.000 1.064 204 H CA 1.637 57.373 56.048 -0.520 0.000 1.330 204 H CB -0.242 29.220 29.762 -0.501 0.000 1.395 204 H HN 0.495 nan 8.280 nan 0.000 0.541 205 Q N 0.722 120.260 119.800 -0.436 0.000 2.079 205 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 205 Q C 1.697 177.496 176.000 -0.336 0.000 0.974 205 Q CA 1.318 56.913 55.803 -0.347 0.000 0.840 205 Q CB 0.157 28.565 28.738 -0.551 0.000 0.898 205 Q HN 0.523 nan 8.270 nan 0.000 0.430 206 Q N -0.202 119.247 119.800 -0.584 0.000 2.119 206 Q HA -0.065 4.274 4.340 -0.001 0.000 0.201 206 Q C 2.169 177.938 176.000 -0.384 0.000 0.972 206 Q CA 1.169 56.627 55.803 -0.575 0.000 0.847 206 Q CB -0.241 27.900 28.738 -0.995 0.000 0.903 206 Q HN 0.482 nan 8.270 nan 0.000 0.433 207 M N -0.758 118.651 119.600 -0.318 0.000 2.213 207 M HA -0.171 4.308 4.480 -0.001 0.000 0.263 207 M C 2.321 178.766 176.300 0.241 0.000 1.062 207 M CA 0.967 56.281 55.300 0.024 0.000 1.105 207 M CB -0.224 32.403 32.600 0.044 0.000 1.385 207 M HN 0.202 nan 8.290 nan 0.000 0.417 208 C N -0.123 119.267 119.300 0.149 0.000 2.486 208 C HA 0.068 4.527 4.460 -0.001 0.000 0.279 208 C C 3.076 178.139 174.990 0.123 0.000 1.302 208 C CA 0.747 59.907 59.018 0.237 0.000 1.720 208 C CB -1.169 26.680 27.740 0.181 0.000 2.030 208 C HN 0.623 nan 8.230 nan 0.000 0.490 209 A N 0.956 123.782 122.820 0.010 0.000 1.902 209 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 209 A C 2.223 179.788 177.584 -0.031 0.000 1.181 209 A CA 1.426 53.446 52.037 -0.028 0.000 0.623 209 A CB -0.517 18.445 19.000 -0.063 0.000 0.818 209 A HN 0.647 nan 8.150 nan 0.000 0.443 210 R N -2.248 118.242 120.500 -0.017 0.000 2.081 210 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 210 R C 2.180 178.375 176.300 -0.176 0.000 1.131 210 R CA 1.685 57.790 56.100 0.008 0.000 0.960 210 R CB -0.528 29.868 30.300 0.159 0.000 0.856 210 R HN 0.694 nan 8.270 nan 0.000 0.436 211 Y N 2.046 122.122 120.300 -0.372 0.000 2.181 211 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 211 Y C 1.660 177.272 175.900 -0.480 0.000 1.146 211 Y CA 1.585 59.219 58.100 -0.777 0.000 1.164 211 Y CB -0.187 37.851 38.460 -0.702 0.000 0.982 211 Y HN -0.006 nan 8.280 nan 0.000 0.515 212 D N -0.826 119.406 120.400 -0.280 0.000 2.178 212 D HA -0.181 4.458 4.640 -0.001 0.000 0.201 212 D C 2.236 178.380 176.300 -0.261 0.000 0.980 212 D CA 1.342 55.176 54.000 -0.277 0.000 0.842 212 D CB -0.502 40.226 40.800 -0.120 0.000 0.948 212 D HN 0.424 nan 8.370 nan 0.000 0.472 213 C N 0.958 120.147 119.300 -0.186 0.000 2.446 213 C HA -0.014 4.445 4.460 -0.001 0.000 0.279 213 C C 2.367 177.302 174.990 -0.092 0.000 1.366 213 C CA 0.232 59.215 59.018 -0.059 0.000 1.763 213 C CB -0.347 27.438 27.740 0.075 0.000 1.929 213 C HN 0.314 nan 8.230 nan 0.000 0.509 214 E N 0.854 120.892 120.200 -0.271 0.000 2.112 214 E HA -0.069 4.281 4.350 -0.001 0.000 0.190 214 E C 2.253 178.687 176.600 -0.276 0.000 0.979 214 E CA 0.722 56.977 56.400 -0.243 0.000 0.814 214 E CB -0.343 29.079 29.700 -0.462 0.000 0.762 214 E HN 0.640 nan 8.360 nan 0.000 0.460 215 R N 0.529 120.756 120.500 -0.455 0.000 2.070 215 R HA -0.025 4.314 4.340 -0.001 0.000 0.233 215 R C 2.663 178.852 176.300 -0.185 0.000 1.137 215 R CA 0.997 56.884 56.100 -0.356 0.000 0.945 215 R CB -0.495 29.547 30.300 -0.430 0.000 0.845 215 R HN 0.128 nan 8.270 nan 0.000 0.430 216 L N 0.321 121.442 121.223 -0.169 0.000 2.079 216 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 216 L C 2.453 179.285 176.870 -0.064 0.000 1.081 216 L CA 1.132 55.905 54.840 -0.112 0.000 0.752 216 L CB -0.421 41.559 42.059 -0.133 0.000 0.896 216 L HN 0.160 nan 8.230 nan 0.000 0.433 217 S N -0.121 115.561 115.700 -0.031 0.000 2.383 217 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 217 S C 1.361 175.961 174.600 0.001 0.000 1.030 217 S CA 1.145 59.360 58.200 0.025 0.000 1.002 217 S CB -0.271 62.970 63.200 0.070 0.000 0.829 217 S HN 0.461 nan 8.310 nan 0.000 0.467 218 N N 0.646 119.334 118.700 -0.020 0.000 2.346 218 N HA 0.163 4.902 4.740 -0.001 0.000 0.225 218 N C 0.980 176.485 175.510 -0.009 0.000 1.144 218 N CA 0.565 53.609 53.050 -0.011 0.000 0.837 218 N CB 0.520 39.008 38.487 0.002 0.000 1.069 218 N HN 0.486 nan 8.380 nan 0.000 0.487 219 G N 1.117 109.909 108.800 -0.014 0.000 2.180 219 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.263 219 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.263 219 G C 0.211 175.111 174.900 -0.001 0.000 0.989 219 G CA 0.465 45.562 45.100 -0.006 0.000 0.692 219 G HN 0.299 nan 8.290 nan 0.000 0.526 220 M N -0.137 119.452 119.600 -0.019 0.000 2.444 220 M HA 0.400 4.880 4.480 -0.001 0.000 0.319 220 M C 0.878 177.182 176.300 0.006 0.000 1.183 220 M CA -0.892 54.409 55.300 0.001 0.000 1.032 220 M CB 1.117 33.703 32.600 -0.023 0.000 1.569 220 M HN 0.267 nan 8.290 nan 0.000 0.468 221 H N 2.023 121.071 119.070 -0.037 0.000 2.745 221 H HA 0.194 4.750 4.556 -0.000 0.000 0.373 221 H C -0.361 174.940 175.328 -0.045 0.000 1.226 221 H CA 0.390 56.420 56.048 -0.030 0.000 1.435 221 H CB 0.745 30.503 29.762 -0.007 0.000 1.461 221 H HN 0.554 nan 8.280 nan 0.000 0.616 222 R N 1.913 122.045 120.500 -0.613 0.000 2.643 222 R HA -0.009 4.330 4.340 -0.001 0.000 0.270 222 R C 0.255 176.526 176.300 -0.049 0.000 1.061 222 R CA -0.410 55.495 56.100 -0.325 0.000 1.107 222 R CB 0.386 30.467 30.300 -0.366 0.000 0.999 222 R HN 0.449 nan 8.270 nan 0.000 0.460 223 M N 3.122 122.754 119.600 0.055 0.000 2.246 223 M HA 0.071 4.550 4.480 -0.001 0.000 0.350 223 M C -0.834 175.582 176.300 0.192 0.000 1.406 223 M CA 0.581 56.001 55.300 0.199 0.000 1.089 223 M CB 0.285 33.093 32.600 0.346 0.000 1.782 223 M HN 0.375 nan 8.290 nan 0.000 0.457 224 L N 8.159 129.511 121.223 0.215 0.000 2.395 224 L HA 0.479 4.818 4.340 -0.001 0.000 0.269 224 L C -1.881 175.112 176.870 0.206 0.000 1.133 224 L CA -1.956 52.998 54.840 0.190 0.000 0.812 224 L CB 0.548 42.709 42.059 0.170 0.000 1.125 224 L HN 0.576 nan 8.230 nan 0.000 0.452 225 P HA -0.017 nan 4.420 nan 0.000 0.275 225 P C -0.882 176.574 177.300 0.261 0.000 1.228 225 P CA -0.224 63.021 63.100 0.241 0.000 0.786 225 P CB 0.678 32.506 31.700 0.214 0.000 0.927 226 F N 3.790 123.842 119.950 0.171 0.000 2.499 226 F HA 0.213 4.739 4.527 -0.002 0.000 0.353 226 F C 1.185 176.969 175.800 -0.027 0.000 1.196 226 F CA -0.429 57.635 58.000 0.107 0.000 1.244 226 F CB -0.647 38.441 39.000 0.146 0.000 1.577 226 F HN 0.304 nan 8.300 nan 0.000 0.614 227 N N 1.172 119.744 118.700 -0.213 0.000 2.236 227 N HA 0.006 4.745 4.740 -0.001 0.000 0.196 227 N C -0.241 175.038 175.510 -0.386 0.000 1.114 227 N CA -0.290 52.606 53.050 -0.257 0.000 0.859 227 N CB 0.043 38.578 38.487 0.079 0.000 0.982 227 N HN 0.266 nan 8.380 nan 0.000 0.493 228 N N 0.787 119.193 118.700 -0.490 0.000 2.564 228 N HA 0.117 4.856 4.740 -0.001 0.000 0.248 228 N C -0.417 174.839 175.510 -0.423 0.000 0.986 228 N CA -0.827 51.985 53.050 -0.397 0.000 0.921 228 N CB 0.393 38.713 38.487 -0.278 0.000 1.136 228 N HN -0.026 nan 8.380 nan 0.000 0.509 229 F N 0.723 120.413 119.950 -0.434 0.000 2.722 229 F HA 0.036 4.560 4.527 -0.006 0.000 0.298 229 F C 1.267 177.018 175.800 -0.081 0.000 1.175 229 F CA 0.207 58.083 58.000 -0.207 0.000 1.462 229 F CB -0.154 38.820 39.000 -0.043 0.000 1.111 229 F HN 0.477 nan 8.300 nan 0.000 0.592 230 D N -0.058 120.361 120.400 0.031 0.000 2.355 230 D HA 0.034 4.673 4.640 -0.001 0.000 0.206 230 D C 1.300 177.618 176.300 0.029 0.000 1.010 230 D CA 0.528 54.547 54.000 0.031 0.000 0.875 230 D CB -0.082 40.712 40.800 -0.010 0.000 0.966 230 D HN 0.366 nan 8.370 nan 0.000 0.512 231 E N 2.813 122.996 120.200 -0.028 0.000 2.414 231 E HA 0.189 4.538 4.350 -0.001 0.000 0.263 231 E C -2.528 174.161 176.600 0.149 0.000 1.000 231 E CA -1.260 55.150 56.400 0.018 0.000 0.914 231 E CB -0.602 29.060 29.700 -0.063 0.000 0.948 231 E HN -0.020 nan 8.360 nan 0.000 0.444 232 P HA 0.240 nan 4.420 nan 0.000 0.276 232 P C -0.846 176.548 177.300 0.157 0.000 1.230 232 P CA -0.604 62.569 63.100 0.122 0.000 0.776 232 P CB 0.640 32.386 31.700 0.077 0.000 0.888 233 L N 2.362 123.663 121.223 0.129 0.000 2.371 233 L HA 0.452 4.791 4.340 -0.001 0.000 0.272 233 L C 0.946 177.861 176.870 0.075 0.000 1.124 233 L CA -0.143 54.751 54.840 0.090 0.000 0.816 233 L CB -0.045 41.995 42.059 -0.032 0.000 1.129 233 L HN 0.361 nan 8.230 nan 0.000 0.448 234 A N 1.606 124.477 122.820 0.086 0.000 2.351 234 A HA 0.611 4.930 4.320 -0.001 0.000 0.257 234 A C 0.651 178.289 177.584 0.090 0.000 1.087 234 A CA 0.121 52.213 52.037 0.091 0.000 0.798 234 A CB -0.021 19.044 19.000 0.109 0.000 1.033 234 A HN 0.785 nan 8.150 nan 0.000 0.488 235 G N -1.232 107.626 108.800 0.097 0.000 2.588 235 G HA2 0.469 4.429 3.960 -0.001 0.000 0.278 235 G HA3 0.469 4.429 3.960 -0.001 0.000 0.278 235 G C -0.965 174.057 174.900 0.203 0.000 1.307 235 G CA -0.075 45.089 45.100 0.107 0.000 1.016 235 G HN 1.334 nan 8.290 nan 0.000 0.503 236 Y N -1.196 119.103 120.300 -0.001 0.000 2.273 236 Y HA 0.448 4.996 4.550 -0.003 0.000 0.316 236 Y C -0.694 175.170 175.900 -0.060 0.000 1.294 236 Y CA -0.762 57.337 58.100 -0.002 0.000 1.198 236 Y CB 0.438 38.908 38.460 0.017 0.000 1.299 236 Y HN 0.870 nan 8.280 nan 0.000 0.413 237 A N 8.754 131.166 122.820 -0.681 0.000 2.253 237 A HA 0.567 4.886 4.320 -0.001 0.000 0.316 237 A C -2.101 174.837 177.584 -1.076 0.000 1.327 237 A CA -1.388 50.203 52.037 -0.744 0.000 0.917 237 A CB 0.529 19.097 19.000 -0.721 0.000 1.162 237 A HN 0.569 nan 8.150 nan 0.000 0.535 238 P HA -0.129 nan 4.420 nan 0.000 0.220 238 P C -0.002 177.192 177.300 -0.178 0.000 1.152 238 P CA 1.005 63.883 63.100 -0.371 0.000 0.812 238 P CB -0.223 31.440 31.700 -0.062 0.000 0.792 239 H N -1.727 117.284 119.070 -0.098 0.000 2.791 239 H HA -0.104 4.452 4.556 -0.001 0.000 0.302 239 H C -0.264 175.083 175.328 0.032 0.000 1.198 239 H CA -0.289 55.732 56.048 -0.044 0.000 1.145 239 H CB -2.325 27.407 29.762 -0.050 0.000 1.385 239 H HN 0.218 nan 8.280 nan 0.000 0.409 240 L N 0.695 122.012 121.223 0.157 0.000 2.313 240 L HA 0.417 4.756 4.340 -0.001 0.000 0.283 240 L C 0.664 177.739 176.870 0.341 0.000 1.013 240 L CA -0.348 54.619 54.840 0.212 0.000 0.816 240 L CB 1.980 44.106 42.059 0.112 0.000 1.236 240 L HN 0.182 nan 8.230 nan 0.000 0.419 241 T N 1.236 115.965 114.554 0.292 0.000 2.859 241 T HA 0.221 4.570 4.350 -0.001 0.000 0.281 241 T C -0.494 174.391 174.700 0.309 0.000 1.005 241 T CA -0.326 61.949 62.100 0.292 0.000 1.025 241 T CB 0.580 69.561 68.868 0.188 0.000 0.977 241 T HN 0.482 nan 8.240 nan 0.000 0.458 242 H N 5.262 124.420 119.070 0.147 0.000 2.741 242 H HA 0.276 4.831 4.556 -0.001 0.000 0.261 242 H C 1.215 176.595 175.328 0.086 0.000 1.365 242 H CA -0.369 55.731 56.048 0.087 0.000 1.266 242 H CB 0.931 30.658 29.762 -0.057 0.000 1.485 242 H HN 0.515 nan 8.280 nan 0.000 0.529 243 V N 4.467 124.371 119.914 -0.017 0.000 2.546 243 V HA -0.256 3.863 4.120 -0.001 0.000 0.254 243 V C 2.031 178.112 176.094 -0.022 0.000 1.076 243 V CA 2.178 64.482 62.300 0.006 0.000 1.087 243 V CB -0.654 31.222 31.823 0.087 0.000 0.674 243 V HN 0.800 nan 8.190 nan 0.000 0.470 244 A N -0.460 122.263 122.820 -0.161 0.000 2.248 244 A HA 0.044 4.363 4.320 -0.001 0.000 0.210 244 A C 1.844 179.456 177.584 0.046 0.000 1.174 244 A CA 1.597 53.593 52.037 -0.068 0.000 0.750 244 A CB -0.435 18.481 19.000 -0.140 0.000 0.780 244 A HN 1.227 nan 8.150 nan 0.000 0.478 245 S N -5.345 110.398 115.700 0.072 0.000 2.551 245 S HA 0.364 4.833 4.470 -0.001 0.000 0.236 245 S C 1.255 175.892 174.600 0.062 0.000 0.915 245 S CA 0.903 59.156 58.200 0.087 0.000 1.525 245 S CB -0.770 62.508 63.200 0.130 0.000 1.256 245 S HN 1.979 nan 8.310 nan 0.000 0.641 246 G N 1.964 110.801 108.800 0.062 0.000 2.184 246 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.264 246 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.264 246 G C 0.206 175.155 174.900 0.083 0.000 0.975 246 G CA 0.865 45.999 45.100 0.057 0.000 0.642 246 G HN 0.698 nan 8.290 nan 0.000 0.536 247 K N -0.804 119.626 120.400 0.050 0.000 2.679 247 K HA 0.649 4.968 4.320 -0.001 0.000 0.280 247 K C 0.204 176.812 176.600 0.013 0.000 1.040 247 K CA 0.210 56.442 56.287 -0.092 0.000 1.002 247 K CB 0.261 32.648 32.500 -0.189 0.000 1.276 247 K HN 0.712 nan 8.250 nan 0.000 0.492 248 Y N -3.284 117.018 120.300 0.003 0.000 2.677 248 Y HA 0.314 4.862 4.550 -0.002 0.000 0.334 248 Y C -1.571 174.293 175.900 -0.061 0.000 1.196 248 Y CA -1.564 56.552 58.100 0.026 0.000 1.059 248 Y CB -0.021 38.473 38.460 0.056 0.000 1.315 248 Y HN 0.319 nan 8.280 nan 0.000 0.455 249 Y N 1.367 121.790 120.300 0.204 0.000 2.465 249 Y HA 0.351 4.899 4.550 -0.002 0.000 0.331 249 Y C 0.788 176.783 175.900 0.160 0.000 1.102 249 Y CA 0.457 58.613 58.100 0.095 0.000 1.358 249 Y CB 0.909 39.410 38.460 0.067 0.000 1.213 249 Y HN 0.638 nan 8.280 nan 0.000 0.525 250 S N 6.897 122.664 115.700 0.112 0.000 2.516 250 S HA 0.126 4.596 4.470 -0.001 0.000 0.282 250 S C -2.167 172.348 174.600 -0.140 0.000 1.286 250 S CA -1.146 57.019 58.200 -0.059 0.000 1.066 250 S CB 0.149 62.961 63.200 -0.646 0.000 0.884 250 S HN 0.406 nan 8.310 nan 0.000 0.491 251 P HA 0.218 nan 4.420 nan 0.000 0.274 251 P C -0.805 176.419 177.300 -0.126 0.000 1.231 251 P CA -0.596 62.410 63.100 -0.156 0.000 0.790 251 P CB 0.675 32.246 31.700 -0.215 0.000 0.951 252 R N 2.988 123.453 120.500 -0.058 0.000 2.337 252 R HA 0.407 4.746 4.340 -0.001 0.000 0.319 252 R C -2.316 173.989 176.300 0.008 0.000 0.954 252 R CA -2.171 53.928 56.100 -0.002 0.000 0.840 252 R CB 1.389 31.713 30.300 0.040 0.000 1.164 252 R HN 0.370 nan 8.270 nan 0.000 0.472 253 P HA 0.076 nan 4.420 nan 0.000 0.275 253 P C -0.854 176.465 177.300 0.030 0.000 1.266 253 P CA -0.305 62.801 63.100 0.010 0.000 0.793 253 P CB 0.856 32.557 31.700 0.002 0.000 1.074 254 D N -0.775 119.645 120.400 0.033 0.000 2.362 254 D HA 0.246 4.885 4.640 -0.001 0.000 0.242 254 D C 1.286 177.610 176.300 0.040 0.000 1.132 254 D CA 1.040 55.066 54.000 0.044 0.000 0.907 254 D CB 0.360 41.186 40.800 0.045 0.000 1.195 254 D HN 0.728 nan 8.370 nan 0.000 0.429 255 G N 1.246 110.074 108.800 0.047 0.000 2.143 255 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.249 255 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.249 255 G C 0.243 175.168 174.900 0.043 0.000 0.981 255 G CA -0.158 44.968 45.100 0.044 0.000 0.665 255 G HN 0.405 nan 8.290 nan 0.000 0.528 256 L N -0.194 121.055 121.223 0.042 0.000 2.357 256 L HA 0.583 4.922 4.340 -0.001 0.000 0.273 256 L C 0.713 177.608 176.870 0.042 0.000 1.080 256 L CA -0.639 54.223 54.840 0.038 0.000 0.803 256 L CB 1.232 43.312 42.059 0.036 0.000 1.174 256 L HN 0.050 nan 8.230 nan 0.000 0.443 257 K N 2.191 122.614 120.400 0.039 0.000 2.156 257 K HA 0.509 4.828 4.320 -0.001 0.000 0.250 257 K C -0.866 175.746 176.600 0.020 0.000 0.955 257 K CA -0.816 55.502 56.287 0.052 0.000 0.855 257 K CB 1.776 34.306 32.500 0.050 0.000 1.101 257 K HN 0.403 nan 8.250 nan 0.000 0.434 258 L N 3.198 124.436 121.223 0.024 0.000 2.534 258 L HA 0.052 4.391 4.340 -0.001 0.000 0.271 258 L C 0.189 177.035 176.870 -0.041 0.000 1.178 258 L CA 0.355 55.168 54.840 -0.045 0.000 0.907 258 L CB -0.003 42.014 42.059 -0.070 0.000 1.164 258 L HN 0.390 nan 8.230 nan 0.000 0.482 259 R N 1.746 122.207 120.500 -0.065 0.000 2.668 259 R HA 0.298 4.637 4.340 -0.001 0.000 0.279 259 R C -0.758 175.486 176.300 -0.094 0.000 0.976 259 R CA -0.768 55.294 56.100 -0.063 0.000 0.978 259 R CB 0.921 31.189 30.300 -0.053 0.000 1.133 259 R HN 0.408 nan 8.270 nan 0.000 0.484 260 D N 1.648 121.994 120.400 -0.091 0.000 2.424 260 D HA 0.103 4.742 4.640 -0.001 0.000 0.244 260 D C 0.200 176.425 176.300 -0.125 0.000 1.134 260 D CA 0.324 54.253 54.000 -0.118 0.000 0.881 260 D CB 0.597 41.336 40.800 -0.102 0.000 1.191 260 D HN 0.205 nan 8.370 nan 0.000 0.445 261 L N 0.664 121.794 121.223 -0.154 0.000 2.544 261 L HA 0.423 4.762 4.340 -0.001 0.000 0.256 261 L C 2.043 178.840 176.870 -0.122 0.000 1.097 261 L CA -0.868 53.896 54.840 -0.127 0.000 0.812 261 L CB 0.378 42.371 42.059 -0.111 0.000 1.440 261 L HN 0.448 nan 8.230 nan 0.000 0.496 262 G N -0.141 108.610 108.800 -0.082 0.000 2.414 262 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 262 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 262 G C 0.657 175.512 174.900 -0.075 0.000 1.188 262 G CA 0.783 45.844 45.100 -0.066 0.000 0.783 262 G HN 0.814 nan 8.290 nan 0.000 0.537 263 D N -0.992 119.372 120.400 -0.061 0.000 2.325 263 D HA 0.336 4.975 4.640 -0.001 0.000 0.225 263 D C 0.087 176.177 176.300 -0.349 0.000 1.096 263 D CA -0.347 53.598 54.000 -0.091 0.000 0.844 263 D CB 0.648 41.499 40.800 0.086 0.000 0.925 263 D HN 0.230 nan 8.370 nan 0.000 0.513 264 I N -0.150 120.162 120.570 -0.430 0.000 2.741 264 I HA 0.212 4.381 4.170 -0.001 0.000 0.288 264 I C -1.732 174.141 176.117 -0.406 0.000 1.482 264 I CA -0.645 60.264 61.300 -0.652 0.000 1.050 264 I CB 1.893 39.049 38.000 -1.406 0.000 1.388 264 I HN -0.156 nan 8.210 nan 0.000 0.428 265 E N 6.452 126.462 120.200 -0.317 0.000 2.191 265 E HA 0.414 4.763 4.350 -0.001 0.000 0.274 265 E C 1.076 177.573 176.600 -0.171 0.000 0.948 265 E CA -0.468 55.815 56.400 -0.195 0.000 0.802 265 E CB 2.173 31.795 29.700 -0.131 0.000 1.137 265 E HN 0.713 nan 8.360 nan 0.000 0.397 266 I N -0.064 120.445 120.570 -0.102 0.000 2.614 266 I HA -0.187 3.982 4.170 -0.001 0.000 0.258 266 I C 1.856 178.022 176.117 0.081 0.000 1.189 266 I CA 1.215 62.506 61.300 -0.015 0.000 1.462 266 I CB -0.101 37.910 38.000 0.019 0.000 1.092 266 I HN 0.314 nan 8.210 nan 0.000 0.442 267 S N 0.673 116.384 115.700 0.019 0.000 2.474 267 S HA -0.079 4.390 4.470 -0.001 0.000 0.235 267 S C 1.642 176.245 174.600 0.005 0.000 0.997 267 S CA 0.901 59.111 58.200 0.017 0.000 0.949 267 S CB -0.477 62.715 63.200 -0.015 0.000 0.766 267 S HN 0.672 nan 8.310 nan 0.000 0.517 268 E N 0.778 120.963 120.200 -0.024 0.000 2.170 268 E HA 0.109 4.458 4.350 -0.001 0.000 0.191 268 E C 1.957 178.571 176.600 0.022 0.000 0.981 268 E CA 0.817 57.194 56.400 -0.039 0.000 0.830 268 E CB -0.220 29.416 29.700 -0.108 0.000 0.775 268 E HN 0.575 nan 8.360 nan 0.000 0.470 269 M N 0.359 120.007 119.600 0.080 0.000 2.200 269 M HA -0.120 4.359 4.480 -0.001 0.000 0.265 269 M C 2.321 178.833 176.300 0.353 0.000 1.066 269 M CA 0.952 56.400 55.300 0.247 0.000 1.127 269 M CB 0.037 32.798 32.600 0.269 0.000 1.379 269 M HN -0.021 nan 8.290 nan 0.000 0.420 270 V N 0.043 120.116 119.914 0.264 0.000 2.427 270 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 270 V C 2.336 178.439 176.094 0.014 0.000 1.051 270 V CA 1.714 64.045 62.300 0.051 0.000 1.048 270 V CB -0.704 31.081 31.823 -0.063 0.000 0.666 270 V HN 0.433 nan 8.190 nan 0.000 0.456 271 R N -0.669 119.839 120.500 0.012 0.000 2.092 271 R HA -0.105 4.234 4.340 -0.001 0.000 0.231 271 R C 2.343 178.608 176.300 -0.059 0.000 1.119 271 R CA 1.576 57.652 56.100 -0.041 0.000 0.970 271 R CB -0.205 30.060 30.300 -0.058 0.000 0.864 271 R HN 0.424 nan 8.270 nan 0.000 0.440 272 M N -0.484 119.122 119.600 0.009 0.000 2.086 272 M HA -0.202 4.277 4.480 -0.001 0.000 0.261 272 M C 2.458 178.790 176.300 0.054 0.000 1.067 272 M CA 1.712 57.029 55.300 0.028 0.000 1.116 272 M CB -0.306 32.382 32.600 0.146 0.000 1.348 272 M HN 0.102 nan 8.290 nan 0.000 0.407 273 R N 0.495 121.062 120.500 0.112 0.000 2.083 273 R HA -0.172 4.167 4.340 -0.001 0.000 0.237 273 R C 1.934 178.240 176.300 0.010 0.000 1.137 273 R CA 1.576 57.734 56.100 0.097 0.000 0.951 273 R CB -0.136 30.276 30.300 0.187 0.000 0.851 273 R HN 0.283 nan 8.270 nan 0.000 0.434 274 E N 0.482 120.673 120.200 -0.015 0.000 2.160 274 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 274 E C 2.095 178.671 176.600 -0.039 0.000 0.991 274 E CA 1.232 57.612 56.400 -0.033 0.000 0.810 274 E CB -0.127 29.546 29.700 -0.046 0.000 0.742 274 E HN 0.433 nan 8.360 nan 0.000 0.466 275 R N -0.022 120.434 120.500 -0.074 0.000 2.119 275 R HA 0.090 4.429 4.340 -0.001 0.000 0.222 275 R C 2.527 178.886 176.300 0.098 0.000 1.088 275 R CA 0.605 56.655 56.100 -0.084 0.000 0.984 275 R CB -0.132 29.895 30.300 -0.454 0.000 0.884 275 R HN 0.165 nan 8.270 nan 0.000 0.447 276 I N 0.755 121.369 120.570 0.073 0.000 2.233 276 I HA -0.253 3.917 4.170 -0.001 0.000 0.243 276 I C 2.069 178.109 176.117 -0.128 0.000 1.093 276 I CA 1.221 62.516 61.300 -0.008 0.000 1.380 276 I CB -0.185 37.755 38.000 -0.098 0.000 1.067 276 I HN 0.116 nan 8.210 nan 0.000 0.413 277 L N 0.277 121.423 121.223 -0.129 0.000 2.131 277 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 277 L C 1.997 178.741 176.870 -0.211 0.000 1.092 277 L CA 1.290 56.005 54.840 -0.210 0.000 0.759 277 L CB -0.587 41.423 42.059 -0.083 0.000 0.903 277 L HN 0.243 nan 8.230 nan 0.000 0.435 278 D N -0.597 119.761 120.400 -0.070 0.000 2.084 278 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 278 D C 2.343 178.571 176.300 -0.121 0.000 0.990 278 D CA 1.420 55.402 54.000 -0.030 0.000 0.826 278 D CB 0.103 40.907 40.800 0.007 0.000 0.971 278 D HN 0.074 nan 8.370 nan 0.000 0.453 279 S N -0.211 115.411 115.700 -0.131 0.000 2.359 279 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 279 S C 2.157 176.599 174.600 -0.264 0.000 1.035 279 S CA 0.680 58.738 58.200 -0.237 0.000 1.018 279 S CB -0.338 62.783 63.200 -0.131 0.000 0.876 279 S HN 0.281 nan 8.310 nan 0.000 0.448 280 I N 0.936 121.344 120.570 -0.270 0.000 2.194 280 I HA -0.275 3.894 4.170 -0.001 0.000 0.246 280 I C 2.068 178.064 176.117 -0.201 0.000 1.093 280 I CA 1.660 62.807 61.300 -0.256 0.000 1.355 280 I CB -0.453 37.321 38.000 -0.377 0.000 1.046 280 I HN 0.414 nan 8.210 nan 0.000 0.413 281 H N -0.379 118.647 119.070 -0.073 0.000 2.547 281 H HA 0.069 4.624 4.556 -0.002 0.000 0.272 281 H C 1.982 177.263 175.328 -0.079 0.000 0.989 281 H CA 0.309 56.320 56.048 -0.062 0.000 1.214 281 H CB 0.290 30.021 29.762 -0.052 0.000 1.389 281 H HN 0.289 nan 8.280 nan 0.000 0.577 282 L N -1.127 120.047 121.223 -0.082 0.000 2.416 282 L HA 0.166 4.505 4.340 -0.001 0.000 0.216 282 L C 1.718 178.537 176.870 -0.086 0.000 1.098 282 L CA 0.630 55.369 54.840 -0.168 0.000 0.840 282 L CB 0.399 42.121 42.059 -0.563 0.000 0.981 282 L HN 0.539 nan 8.230 nan 0.000 0.462 283 G N -0.188 108.562 108.800 -0.083 0.000 2.176 283 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.253 283 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.253 283 G C 0.060 175.021 174.900 0.102 0.000 0.979 283 G CA 0.377 45.509 45.100 0.053 0.000 0.641 283 G HN 0.434 nan 8.290 nan 0.000 0.530 284 Y N -2.267 118.021 120.300 -0.020 0.000 2.615 284 Y HA 0.844 5.394 4.550 -0.001 0.000 0.341 284 Y C -0.496 175.363 175.900 -0.068 0.000 1.089 284 Y CA -1.618 56.457 58.100 -0.041 0.000 1.049 284 Y CB 1.330 39.763 38.460 -0.045 0.000 1.296 284 Y HN 0.421 nan 8.280 nan 0.000 0.470 285 V N 2.587 122.569 119.914 0.112 0.000 3.019 285 V HA 0.540 4.660 4.120 -0.001 0.000 0.317 285 V C -0.704 175.526 176.094 0.227 0.000 1.094 285 V CA -1.270 61.076 62.300 0.076 0.000 1.000 285 V CB 2.152 33.934 31.823 -0.068 0.000 1.060 285 V HN 0.742 nan 8.190 nan 0.000 0.443 286 I N 3.053 123.803 120.570 0.299 0.000 2.354 286 I HA 0.339 4.508 4.170 -0.001 0.000 0.286 286 I C 0.398 176.627 176.117 0.187 0.000 1.007 286 I CA -0.088 61.332 61.300 0.201 0.000 1.167 286 I CB 1.549 39.551 38.000 0.004 0.000 1.320 286 I HN 0.516 nan 8.210 nan 0.000 0.458 287 S N 4.159 119.943 115.700 0.140 0.000 2.596 287 S HA 0.058 4.527 4.470 -0.001 0.000 0.260 287 S C 1.272 175.908 174.600 0.060 0.000 1.336 287 S CA -0.547 57.712 58.200 0.098 0.000 0.993 287 S CB 0.818 64.061 63.200 0.071 0.000 0.923 287 S HN 0.614 nan 8.310 nan 0.000 0.567 288 E N 1.407 121.638 120.200 0.052 0.000 2.130 288 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 288 E C 0.975 177.583 176.600 0.014 0.000 0.998 288 E CA 1.375 57.795 56.400 0.033 0.000 0.806 288 E CB -0.190 29.534 29.700 0.040 0.000 0.738 288 E HN 0.706 nan 8.360 nan 0.000 0.459 289 D N -0.504 119.906 120.400 0.017 0.000 2.344 289 D HA -0.005 4.635 4.640 -0.001 0.000 0.242 289 D C 1.067 177.368 176.300 0.002 0.000 1.159 289 D CA 0.658 54.662 54.000 0.008 0.000 0.859 289 D CB 0.210 41.016 40.800 0.009 0.000 0.925 289 D HN 0.277 nan 8.370 nan 0.000 0.510 290 G N 1.159 109.960 108.800 0.002 0.000 2.196 290 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.268 290 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.268 290 G C 0.484 175.416 174.900 0.052 0.000 0.975 290 G CA 0.733 45.837 45.100 0.007 0.000 0.648 290 G HN 0.732 nan 8.290 nan 0.000 0.538 291 S N -0.545 115.186 115.700 0.052 0.000 2.617 291 S HA 0.590 5.059 4.470 -0.001 0.000 0.269 291 S C -0.002 174.727 174.600 0.214 0.000 1.292 291 S CA -0.567 57.662 58.200 0.049 0.000 1.010 291 S CB 0.908 64.114 63.200 0.010 0.000 0.944 291 S HN 0.457 nan 8.310 nan 0.000 0.536 292 H N 0.600 119.651 119.070 -0.031 0.000 2.562 292 H HA 0.397 4.952 4.556 -0.001 0.000 0.314 292 H C -0.215 175.135 175.328 0.036 0.000 1.079 292 H CA -0.683 55.362 56.048 -0.004 0.000 1.349 292 H CB 1.049 30.644 29.762 -0.277 0.000 1.432 292 H HN 0.563 nan 8.280 nan 0.000 0.479 293 K N 2.920 123.447 120.400 0.213 0.000 2.425 293 K HA 0.178 4.497 4.320 -0.001 0.000 0.259 293 K C -0.721 175.968 176.600 0.148 0.000 0.978 293 K CA -0.574 55.794 56.287 0.134 0.000 0.883 293 K CB 0.953 33.505 32.500 0.086 0.000 1.110 293 K HN 0.500 nan 8.250 nan 0.000 0.436 294 T N 4.422 119.058 114.554 0.137 0.000 2.928 294 T HA 0.070 4.419 4.350 -0.001 0.000 0.305 294 T C 0.522 175.279 174.700 0.095 0.000 1.035 294 T CA 0.010 62.194 62.100 0.140 0.000 1.145 294 T CB 0.262 69.199 68.868 0.116 0.000 0.963 294 T HN 0.477 nan 8.240 nan 0.000 0.545 295 L N 5.149 126.420 121.223 0.080 0.000 2.480 295 L HA 0.167 4.507 4.340 -0.001 0.000 0.243 295 L C 1.223 178.165 176.870 0.120 0.000 1.315 295 L CA -0.679 54.180 54.840 0.032 0.000 1.231 295 L CB -0.554 41.478 42.059 -0.045 0.000 1.444 295 L HN 0.746 nan 8.230 nan 0.000 0.409 296 D N 0.057 120.515 120.400 0.096 0.000 2.362 296 D HA -0.070 4.570 4.640 -0.001 0.000 0.238 296 D C 0.581 176.929 176.300 0.080 0.000 1.212 296 D CA -0.326 53.718 54.000 0.075 0.000 0.902 296 D CB 1.301 42.123 40.800 0.038 0.000 1.180 296 D HN 0.359 nan 8.370 nan 0.000 0.445 297 E N -0.479 119.741 120.200 0.033 0.000 2.118 297 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 297 E C 1.862 178.448 176.600 -0.024 0.000 0.992 297 E CA 0.627 57.039 56.400 0.020 0.000 0.804 297 E CB -0.112 29.572 29.700 -0.026 0.000 0.741 297 E HN 0.338 nan 8.360 nan 0.000 0.458 298 L N 0.203 121.334 121.223 -0.153 0.000 2.056 298 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 298 L C 1.431 178.093 176.870 -0.346 0.000 1.078 298 L CA 2.037 56.679 54.840 -0.328 0.000 0.749 298 L CB -0.139 41.575 42.059 -0.576 0.000 0.901 298 L HN 0.132 nan 8.230 nan 0.000 0.433 299 H N -2.556 116.528 119.070 0.024 0.000 2.893 299 H HA 0.312 4.867 4.556 -0.002 0.000 0.270 299 H C 1.908 177.214 175.328 -0.036 0.000 1.095 299 H CA 0.285 56.333 56.048 -0.001 0.000 1.186 299 H CB 0.053 29.812 29.762 -0.005 0.000 1.562 299 H HN 0.317 nan 8.280 nan 0.000 0.536 300 G N 0.936 109.764 108.800 0.047 0.000 2.553 300 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.218 300 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.218 300 G C 1.657 176.335 174.900 -0.368 0.000 1.195 300 G CA 1.828 46.826 45.100 -0.170 0.000 0.779 300 G HN 0.333 nan 8.290 nan 0.000 0.577 301 T N 0.410 114.870 114.554 -0.155 0.000 2.759 301 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 301 T C 1.983 176.661 174.700 -0.037 0.000 1.042 301 T CA 1.694 63.731 62.100 -0.106 0.000 1.140 301 T CB -0.312 68.548 68.868 -0.014 0.000 0.864 301 T HN 0.390 nan 8.240 nan 0.000 0.455 302 D N 0.921 121.321 120.400 -0.000 0.000 2.097 302 D HA -0.027 4.612 4.640 -0.001 0.000 0.197 302 D C 1.971 178.275 176.300 0.006 0.000 0.984 302 D CA 0.790 54.809 54.000 0.031 0.000 0.826 302 D CB -0.343 40.491 40.800 0.057 0.000 0.973 302 D HN 0.370 nan 8.370 nan 0.000 0.460 303 I N 0.114 120.660 120.570 -0.040 0.000 2.226 303 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 303 I C 2.482 178.521 176.117 -0.130 0.000 1.100 303 I CA 0.568 61.817 61.300 -0.086 0.000 1.374 303 I CB -0.172 37.763 38.000 -0.109 0.000 1.057 303 I HN 0.149 nan 8.210 nan 0.000 0.413 304 L N 0.324 121.456 121.223 -0.152 0.000 2.027 304 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 304 L C 2.659 179.579 176.870 0.083 0.000 1.074 304 L CA 1.748 56.500 54.840 -0.147 0.000 0.745 304 L CB -1.044 40.899 42.059 -0.193 0.000 0.898 304 L HN 0.325 nan 8.230 nan 0.000 0.433 305 G N -0.744 108.237 108.800 0.302 0.000 2.450 305 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.220 305 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.220 305 G C 1.671 176.630 174.900 0.098 0.000 1.130 305 G CA 0.848 46.190 45.100 0.403 0.000 0.760 305 G HN 0.512 nan 8.290 nan 0.000 0.557 306 A N 0.658 123.486 122.820 0.014 0.000 1.929 306 A HA 0.158 4.477 4.320 -0.001 0.000 0.216 306 A C 2.301 179.818 177.584 -0.112 0.000 1.176 306 A CA 1.701 53.707 52.037 -0.051 0.000 0.628 306 A CB -0.267 18.709 19.000 -0.038 0.000 0.816 306 A HN 0.731 nan 8.150 nan 0.000 0.444 307 L N -3.177 117.962 121.223 -0.140 0.000 2.477 307 L HA 0.256 4.595 4.340 -0.001 0.000 0.220 307 L C 1.728 178.532 176.870 -0.111 0.000 1.106 307 L CA 0.798 55.534 54.840 -0.173 0.000 0.851 307 L CB -0.625 41.256 42.059 -0.297 0.000 0.994 307 L HN -0.032 nan 8.230 nan 0.000 0.462 308 V N 0.342 120.198 119.914 -0.096 0.000 2.331 308 V HA -0.113 4.006 4.120 -0.001 0.000 0.242 308 V C 2.722 178.825 176.094 0.014 0.000 1.034 308 V CA 1.811 64.076 62.300 -0.059 0.000 1.027 308 V CB -0.225 31.508 31.823 -0.149 0.000 0.667 308 V HN 0.627 nan 8.190 nan 0.000 0.457 309 E N 0.441 120.552 120.200 -0.149 0.000 2.047 309 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 309 E C 0.685 177.229 176.600 -0.094 0.000 0.987 309 E CA 1.121 57.292 56.400 -0.382 0.000 0.799 309 E CB 0.163 29.102 29.700 -1.268 0.000 0.752 309 E HN 0.427 nan 8.360 nan 0.000 0.449 310 S N 0.021 115.659 115.700 -0.104 0.000 3.817 310 S HA -0.106 4.364 4.470 -0.001 0.000 0.690 310 S C -0.442 174.187 174.600 0.048 0.000 0.542 310 S CA 0.244 58.435 58.200 -0.015 0.000 1.437 310 S CB -1.507 61.738 63.200 0.074 0.000 0.843 310 S HN 0.549 nan 8.310 nan 0.000 0.992 311 S N 4.105 119.830 115.700 0.042 0.000 2.758 311 S HA 0.639 5.108 4.470 -0.001 0.000 0.292 311 S C 0.608 175.385 174.600 0.293 0.000 1.131 311 S CA -0.248 58.044 58.200 0.154 0.000 0.997 311 S CB 0.660 63.932 63.200 0.121 0.000 1.111 311 S HN 1.016 nan 8.310 nan 0.000 0.552 312 Y N 0.883 121.321 120.300 0.231 0.000 2.333 312 Y HA -0.023 4.526 4.550 -0.002 0.000 0.290 312 Y C 1.812 177.881 175.900 0.281 0.000 1.144 312 Y CA 1.787 60.058 58.100 0.285 0.000 1.228 312 Y CB -0.323 38.243 38.460 0.177 0.000 0.985 312 Y HN 0.789 nan 8.280 nan 0.000 0.542 313 E N 0.014 120.341 120.200 0.212 0.000 2.494 313 E HA -0.018 4.331 4.350 -0.001 0.000 0.193 313 E C 0.547 177.113 176.600 -0.057 0.000 1.074 313 E CA 0.146 56.594 56.400 0.081 0.000 0.867 313 E CB -0.001 29.791 29.700 0.154 0.000 0.924 313 E HN 0.160 nan 8.360 nan 0.000 0.502 314 S N 0.468 116.052 115.700 -0.194 0.000 2.549 314 S HA -0.032 4.438 4.470 -0.001 0.000 0.286 314 S C 1.235 175.695 174.600 -0.233 0.000 1.314 314 S CA -0.350 57.651 58.200 -0.330 0.000 1.062 314 S CB 1.372 64.133 63.200 -0.733 0.000 0.865 314 S HN 0.132 nan 8.310 nan 0.000 0.498 315 V N 4.353 124.192 119.914 -0.125 0.000 2.759 315 V HA 0.046 4.165 4.120 -0.001 0.000 0.256 315 V C 0.831 176.952 176.094 0.044 0.000 1.080 315 V CA 1.985 64.266 62.300 -0.031 0.000 1.101 315 V CB -1.085 30.730 31.823 -0.013 0.000 0.698 315 V HN 0.944 nan 8.190 nan 0.000 0.477 316 N N -1.770 116.976 118.700 0.076 0.000 3.151 316 N HA 0.120 4.859 4.740 -0.001 0.000 0.219 316 N C 0.553 176.178 175.510 0.192 0.000 1.434 316 N CA -0.426 52.731 53.050 0.178 0.000 0.767 316 N CB 0.278 38.938 38.487 0.288 0.000 1.564 316 N HN 0.227 nan 8.380 nan 0.000 0.612 317 H N 0.742 119.889 119.070 0.128 0.000 2.293 317 H HA -0.138 4.417 4.556 -0.002 0.000 0.300 317 H C 1.279 176.681 175.328 0.123 0.000 1.082 317 H CA 1.634 57.751 56.048 0.116 0.000 1.308 317 H CB 0.291 30.088 29.762 0.057 0.000 1.375 317 H HN 0.613 nan 8.280 nan 0.000 0.495 318 E N 0.393 120.739 120.200 0.242 0.000 2.147 318 E HA -0.227 4.122 4.350 -0.001 0.000 0.199 318 E C 1.956 178.646 176.600 0.149 0.000 1.005 318 E CA 1.343 57.841 56.400 0.165 0.000 0.810 318 E CB -0.252 29.525 29.700 0.128 0.000 0.736 318 E HN 0.429 nan 8.360 nan 0.000 0.460 319 Y N -1.544 118.724 120.300 -0.054 0.000 2.301 319 Y HA 0.004 4.554 4.550 -0.000 0.000 0.295 319 Y C 1.348 177.067 175.900 -0.300 0.000 1.126 319 Y CA 1.151 59.109 58.100 -0.237 0.000 1.154 319 Y CB -0.169 38.033 38.460 -0.429 0.000 1.075 319 Y HN 0.065 nan 8.280 nan 0.000 0.534 320 Y N 0.118 120.445 120.300 0.045 0.000 2.517 320 Y HA 0.289 4.838 4.550 -0.002 0.000 0.281 320 Y C 1.768 177.673 175.900 0.009 0.000 1.125 320 Y CA 0.530 58.600 58.100 -0.050 0.000 1.283 320 Y CB -0.374 38.073 38.460 -0.021 0.000 1.042 320 Y HN 0.266 nan 8.280 nan 0.000 0.547 321 G N 1.029 109.943 108.800 0.191 0.000 2.498 321 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.251 321 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.251 321 G C -0.117 174.946 174.900 0.271 0.000 1.170 321 G CA 0.202 45.448 45.100 0.243 0.000 0.944 321 G HN 0.345 nan 8.290 nan 0.000 0.567 322 N N -0.501 118.393 118.700 0.323 0.000 2.605 322 N HA 0.266 5.005 4.740 -0.001 0.000 0.265 322 N C 1.070 176.757 175.510 0.295 0.000 1.625 322 N CA 0.500 53.661 53.050 0.185 0.000 0.862 322 N CB 0.198 38.626 38.487 -0.099 0.000 1.415 322 N HN 0.705 nan 8.380 nan 0.000 0.513 323 L N 1.418 122.850 121.223 0.349 0.000 1.951 323 L HA -0.190 4.149 4.340 -0.001 0.000 0.222 323 L C 2.335 179.537 176.870 0.554 0.000 1.078 323 L CA 2.214 57.322 54.840 0.447 0.000 0.778 323 L CB -0.971 41.300 42.059 0.352 0.000 0.893 323 L HN 0.602 nan 8.230 nan 0.000 0.436 324 H N -0.558 118.730 119.070 0.363 0.000 2.289 324 H HA -0.192 4.364 4.556 -0.001 0.000 0.296 324 H C 1.956 177.563 175.328 0.464 0.000 1.091 324 H CA 2.245 58.574 56.048 0.467 0.000 1.274 324 H CB -0.125 29.832 29.762 0.326 0.000 1.364 324 H HN 0.442 nan 8.280 nan 0.000 0.490 325 N N 0.335 119.227 118.700 0.319 0.000 2.166 325 N HA -0.158 4.582 4.740 -0.001 0.000 0.186 325 N C 1.997 177.467 175.510 -0.066 0.000 1.019 325 N CA 1.116 54.224 53.050 0.096 0.000 0.856 325 N CB -0.843 37.646 38.487 0.005 0.000 0.993 325 N HN 0.508 nan 8.380 nan 0.000 0.426 326 W N 0.948 122.263 121.300 0.025 0.000 2.425 326 W HA 0.004 4.664 4.660 0.001 0.000 0.277 326 W C 2.338 178.672 176.519 -0.308 0.000 1.231 326 W CA 0.583 57.869 57.345 -0.099 0.000 1.248 326 W CB -0.274 29.162 29.460 -0.040 0.000 1.117 326 W HN 0.108 nan 8.180 nan 0.000 0.568 327 G N -0.992 107.665 108.800 -0.238 0.000 2.408 327 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 327 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 327 G C 1.209 175.458 174.900 -1.085 0.000 1.150 327 G CA 0.838 45.213 45.100 -1.208 0.000 0.776 327 G HN 0.294 nan 8.290 nan 0.000 0.542 328 H N 0.049 118.635 119.070 -0.808 0.000 2.321 328 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 328 H C 2.865 177.958 175.328 -0.393 0.000 1.087 328 H CA 1.548 57.172 56.048 -0.706 0.000 1.319 328 H CB -0.177 28.933 29.762 -1.086 0.000 1.379 328 H HN 0.184 nan 8.280 nan 0.000 0.501 329 V N 0.944 120.806 119.914 -0.088 0.000 2.295 329 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 329 V C 2.831 178.912 176.094 -0.021 0.000 1.049 329 V CA 2.314 64.638 62.300 0.040 0.000 1.024 329 V CB -0.927 31.033 31.823 0.228 0.000 0.648 329 V HN 0.627 nan 8.190 nan 0.000 0.447 330 T N -2.389 112.099 114.554 -0.110 0.000 2.904 330 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 330 T C 1.783 176.336 174.700 -0.245 0.000 1.059 330 T CA 1.439 63.428 62.100 -0.185 0.000 1.137 330 T CB -0.321 68.392 68.868 -0.259 0.000 0.879 330 T HN 0.345 nan 8.240 nan 0.000 0.467 331 M N 0.896 120.279 119.600 -0.362 0.000 2.288 331 M HA 0.268 4.747 4.480 -0.001 0.000 0.266 331 M C 2.770 178.976 176.300 -0.155 0.000 1.072 331 M CA 1.196 56.287 55.300 -0.348 0.000 1.132 331 M CB -0.243 32.026 32.600 -0.551 0.000 1.386 331 M HN 0.460 nan 8.290 nan 0.000 0.432 332 A N 0.255 123.017 122.820 -0.096 0.000 2.067 332 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 332 A C 1.867 179.535 177.584 0.141 0.000 1.156 332 A CA 0.908 52.969 52.037 0.040 0.000 0.683 332 A CB -0.218 18.819 19.000 0.061 0.000 0.808 332 A HN 0.439 nan 8.150 nan 0.000 0.455 333 R N -1.000 119.525 120.500 0.042 0.000 2.509 333 R HA 0.369 4.708 4.340 -0.001 0.000 0.300 333 R C 1.315 177.534 176.300 -0.135 0.000 0.985 333 R CA -0.075 55.996 56.100 -0.048 0.000 1.092 333 R CB -0.121 30.131 30.300 -0.080 0.000 1.237 333 R HN 0.546 nan 8.270 nan 0.000 0.546 334 I N 2.318 122.881 120.570 -0.012 0.000 2.315 334 I HA -0.334 3.835 4.170 -0.001 0.000 0.251 334 I C 2.346 178.471 176.117 0.012 0.000 1.125 334 I CA 1.611 62.897 61.300 -0.024 0.000 1.392 334 I CB 0.022 38.007 38.000 -0.026 0.000 1.065 334 I HN 0.355 nan 8.210 nan 0.000 0.424 335 H N -0.863 118.217 119.070 0.016 0.000 2.470 335 H HA -0.018 4.537 4.556 -0.002 0.000 0.289 335 H C 0.169 175.569 175.328 0.120 0.000 1.033 335 H CA 0.965 57.043 56.048 0.050 0.000 1.331 335 H CB -0.267 29.520 29.762 0.043 0.000 1.414 335 H HN 0.329 nan 8.280 nan 0.000 0.545 336 D N 1.301 121.358 120.400 -0.572 0.000 2.968 336 D HA 0.159 4.798 4.640 -0.001 0.000 0.301 336 D C -1.679 174.460 176.300 -0.268 0.000 1.226 336 D CA -1.847 51.989 54.000 -0.272 0.000 0.746 336 D CB 0.777 41.417 40.800 -0.267 0.000 1.278 336 D HN 0.028 nan 8.370 nan 0.000 0.544 337 P HA -0.155 nan 4.420 nan 0.000 0.216 337 P C 0.379 177.590 177.300 -0.148 0.000 1.150 337 P CA 1.322 64.332 63.100 -0.151 0.000 0.843 337 P CB 0.239 31.871 31.700 -0.113 0.000 0.787 338 D N -2.667 117.628 120.400 -0.176 0.000 2.463 338 D HA 0.269 4.909 4.640 -0.001 0.000 0.224 338 D C 1.314 177.481 176.300 -0.222 0.000 1.174 338 D CA -0.046 53.847 54.000 -0.178 0.000 0.829 338 D CB -0.795 39.901 40.800 -0.173 0.000 0.993 338 D HN 0.204 nan 8.370 nan 0.000 0.497 339 G N 1.966 110.624 108.800 -0.236 0.000 2.200 339 G HA2 -0.499 3.460 3.960 -0.001 0.000 0.268 339 G HA3 -0.499 3.460 3.960 -0.001 0.000 0.268 339 G C 1.312 175.931 174.900 -0.469 0.000 0.986 339 G CA 0.927 45.860 45.100 -0.278 0.000 0.677 339 G HN 0.628 nan 8.290 nan 0.000 0.532 340 R N -1.000 119.198 120.500 -0.503 0.000 2.127 340 R HA 0.047 4.386 4.340 -0.001 0.000 0.238 340 R C 1.851 177.808 176.300 -0.571 0.000 1.134 340 R CA 1.985 57.727 56.100 -0.597 0.000 0.975 340 R CB -0.486 29.433 30.300 -0.635 0.000 0.865 340 R HN 0.371 nan 8.270 nan 0.000 0.447 341 F N 0.411 120.236 119.950 -0.208 0.000 2.789 341 F HA 0.188 4.712 4.527 -0.004 0.000 0.300 341 F C 0.023 175.839 175.800 0.025 0.000 1.132 341 F CA 0.199 58.169 58.000 -0.050 0.000 1.404 341 F CB -0.612 38.387 39.000 -0.002 0.000 1.114 341 F HN 0.118 nan 8.300 nan 0.000 0.584 342 H N -0.556 118.579 119.070 0.108 0.000 2.713 342 H HA -0.162 4.394 4.556 -0.000 0.000 0.311 342 H C -0.252 175.109 175.328 0.056 0.000 1.175 342 H CA 0.350 56.430 56.048 0.052 0.000 1.143 342 H CB -1.619 28.163 29.762 0.034 0.000 1.434 342 H HN 0.162 nan 8.280 nan 0.000 0.418 343 E N 1.498 121.795 120.200 0.162 0.000 2.216 343 E HA 0.153 4.502 4.350 -0.001 0.000 0.279 343 E C 0.601 177.287 176.600 0.144 0.000 0.997 343 E CA -0.596 55.901 56.400 0.161 0.000 0.817 343 E CB 0.984 30.881 29.700 0.328 0.000 1.096 343 E HN 0.254 nan 8.360 nan 0.000 0.393 344 E N 3.272 123.465 120.200 -0.012 0.000 2.418 344 E HA 0.102 4.451 4.350 -0.001 0.000 0.261 344 E C -1.968 174.679 176.600 0.079 0.000 1.070 344 E CA -1.549 54.814 56.400 -0.062 0.000 0.931 344 E CB -0.128 29.414 29.700 -0.263 0.000 0.954 344 E HN 0.250 nan 8.360 nan 0.000 0.439 345 P HA 0.012 nan 4.420 nan 0.000 0.271 345 P C 0.250 177.642 177.300 0.154 0.000 1.244 345 P CA -0.145 63.064 63.100 0.182 0.000 0.793 345 P CB 0.532 32.277 31.700 0.074 0.000 0.984 346 G N -0.326 108.590 108.800 0.193 0.000 2.553 346 G HA2 0.147 4.106 3.960 -0.001 0.000 0.278 346 G HA3 0.147 4.106 3.960 -0.001 0.000 0.278 346 G C 1.124 176.215 174.900 0.319 0.000 1.349 346 G CA -0.556 44.657 45.100 0.188 0.000 1.037 346 G HN 0.319 nan 8.290 nan 0.000 0.508 347 V N 0.419 120.472 119.914 0.232 0.000 2.720 347 V HA -0.106 4.013 4.120 -0.001 0.000 0.256 347 V C 2.662 178.849 176.094 0.155 0.000 1.082 347 V CA 1.212 63.571 62.300 0.098 0.000 1.101 347 V CB -0.304 31.522 31.823 0.004 0.000 0.693 347 V HN 0.497 nan 8.190 nan 0.000 0.479 348 M N -0.017 119.676 119.600 0.156 0.000 2.630 348 M HA -0.043 4.436 4.480 -0.001 0.000 0.254 348 M C 2.280 178.756 176.300 0.292 0.000 1.092 348 M CA 1.497 56.906 55.300 0.182 0.000 1.087 348 M CB -0.931 31.657 32.600 -0.019 0.000 1.453 348 M HN 0.640 nan 8.290 nan 0.000 0.509 349 S N -1.658 114.217 115.700 0.292 0.000 2.470 349 S HA 0.007 4.477 4.470 -0.001 0.000 0.225 349 S C 0.744 175.606 174.600 0.436 0.000 1.006 349 S CA 0.022 58.421 58.200 0.332 0.000 0.934 349 S CB 0.228 63.528 63.200 0.167 0.000 0.778 349 S HN 0.353 nan 8.310 nan 0.000 0.517 350 D N 1.517 122.174 120.400 0.427 0.000 2.185 350 D HA 0.331 4.970 4.640 -0.001 0.000 0.247 350 D C 1.056 177.630 176.300 0.457 0.000 1.027 350 D CA 0.065 54.293 54.000 0.380 0.000 0.861 350 D CB 2.214 43.224 40.800 0.350 0.000 1.202 350 D HN 0.221 nan 8.370 nan 0.000 0.453 351 T N -1.044 113.736 114.554 0.377 0.000 3.055 351 T HA -0.099 4.250 4.350 -0.001 0.000 0.265 351 T C 1.534 176.491 174.700 0.428 0.000 1.111 351 T CA 0.946 63.234 62.100 0.315 0.000 1.118 351 T CB -0.112 68.753 68.868 -0.005 0.000 0.909 351 T HN 0.270 nan 8.240 nan 0.000 0.501 352 S N 1.228 117.191 115.700 0.439 0.000 2.593 352 S HA 0.057 4.526 4.470 -0.001 0.000 0.217 352 S C 1.708 176.276 174.600 -0.053 0.000 0.966 352 S CA 0.492 58.839 58.200 0.245 0.000 0.914 352 S CB -0.511 62.739 63.200 0.082 0.000 0.776 352 S HN 0.751 nan 8.310 nan 0.000 0.523 353 T N -2.069 112.489 114.554 0.006 0.000 3.009 353 T HA 0.168 4.517 4.350 -0.001 0.000 0.267 353 T C 1.720 176.393 174.700 -0.046 0.000 0.942 353 T CA 0.443 62.451 62.100 -0.154 0.000 0.883 353 T CB -0.389 68.251 68.868 -0.380 0.000 1.192 353 T HN 0.402 nan 8.240 nan 0.000 0.524 354 S N 2.400 118.183 115.700 0.138 0.000 2.400 354 S HA -0.005 4.464 4.470 -0.001 0.000 0.232 354 S C 1.862 176.349 174.600 -0.189 0.000 1.025 354 S CA 0.753 59.056 58.200 0.172 0.000 0.993 354 S CB -1.020 62.539 63.200 0.597 0.000 0.808 354 S HN 0.477 nan 8.310 nan 0.000 0.478 355 L N 0.883 121.820 121.223 -0.477 0.000 2.362 355 L HA 0.014 4.353 4.340 -0.001 0.000 0.219 355 L C 2.840 179.510 176.870 -0.334 0.000 1.134 355 L CA 0.879 55.244 54.840 -0.792 0.000 0.807 355 L CB -0.358 41.331 42.059 -0.616 0.000 0.927 355 L HN 0.324 nan 8.230 nan 0.000 0.447 356 R N -0.795 119.575 120.500 -0.215 0.000 2.189 356 R HA -0.053 4.287 4.340 -0.001 0.000 0.218 356 R C 0.507 176.549 176.300 -0.429 0.000 1.074 356 R CA 0.360 56.373 56.100 -0.145 0.000 0.991 356 R CB -0.262 30.028 30.300 -0.017 0.000 0.883 356 R HN 0.163 nan 8.270 nan 0.000 0.457 357 D N 0.542 120.682 120.400 -0.434 0.000 2.295 357 D HA 0.094 4.733 4.640 -0.001 0.000 0.248 357 D C -1.810 174.299 176.300 -0.318 0.000 1.154 357 D CA -2.542 51.081 54.000 -0.630 0.000 0.857 357 D CB 1.731 42.376 40.800 -0.257 0.000 1.117 357 D HN -0.208 nan 8.370 nan 0.000 0.468 358 P HA -0.144 nan 4.420 nan 0.000 0.216 358 P C 1.251 178.612 177.300 0.102 0.000 1.150 358 P CA 1.036 64.157 63.100 0.034 0.000 0.843 358 P CB 0.024 31.748 31.700 0.040 0.000 0.787 359 I N -4.764 115.798 120.570 -0.013 0.000 3.176 359 I HA -0.066 4.103 4.170 -0.001 0.000 0.275 359 I C 1.951 178.037 176.117 -0.052 0.000 1.298 359 I CA 0.824 62.104 61.300 -0.033 0.000 1.445 359 I CB -1.693 36.214 38.000 -0.156 0.000 1.075 359 I HN -0.183 nan 8.210 nan 0.000 0.482 360 F N 1.538 121.319 119.950 -0.281 0.000 2.134 360 F HA -0.225 4.301 4.527 -0.001 0.000 0.299 360 F C 2.071 177.700 175.800 -0.285 0.000 1.097 360 F CA 1.659 59.440 58.000 -0.366 0.000 1.264 360 F CB -0.407 38.146 39.000 -0.744 0.000 1.001 360 F HN 0.057 nan 8.300 nan 0.000 0.479 361 Y N 0.203 120.604 120.300 0.167 0.000 2.263 361 Y HA -0.103 4.445 4.550 -0.003 0.000 0.292 361 Y C 2.159 178.134 175.900 0.125 0.000 1.130 361 Y CA 1.597 59.743 58.100 0.077 0.000 1.179 361 Y CB -1.298 37.005 38.460 -0.262 0.000 0.998 361 Y HN 0.115 nan 8.280 nan 0.000 0.532 362 N N -0.768 118.085 118.700 0.255 0.000 2.106 362 N HA -0.223 4.516 4.740 -0.001 0.000 0.188 362 N C 1.702 177.400 175.510 0.313 0.000 1.029 362 N CA 1.283 54.505 53.050 0.287 0.000 0.848 362 N CB -0.581 38.081 38.487 0.292 0.000 1.007 362 N HN 0.432 nan 8.380 nan 0.000 0.423 363 W N 1.536 122.817 121.300 -0.030 0.000 2.355 363 W HA -0.205 4.453 4.660 -0.004 0.000 0.309 363 W C 1.320 177.791 176.519 -0.080 0.000 1.206 363 W CA 1.504 58.780 57.345 -0.115 0.000 1.284 363 W CB -0.308 28.869 29.460 -0.471 0.000 1.145 363 W HN 0.296 nan 8.180 nan 0.000 0.502 364 H N -0.386 118.561 119.070 -0.204 0.000 2.495 364 H HA -0.081 4.474 4.556 -0.001 0.000 0.287 364 H C 1.978 177.254 175.328 -0.087 0.000 1.033 364 H CA 1.723 57.622 56.048 -0.248 0.000 1.307 364 H CB -0.187 29.377 29.762 -0.331 0.000 1.401 364 H HN -0.081 nan 8.280 nan 0.000 0.555 365 R N 0.198 120.765 120.500 0.112 0.000 2.193 365 R HA -0.037 4.302 4.340 -0.001 0.000 0.213 365 R C 1.696 178.044 176.300 0.080 0.000 1.055 365 R CA 0.573 56.744 56.100 0.119 0.000 0.995 365 R CB -0.736 29.666 30.300 0.169 0.000 0.893 365 R HN 0.346 nan 8.270 nan 0.000 0.459 366 F N 0.024 119.921 119.950 -0.088 0.000 2.128 366 F HA -0.006 4.523 4.527 0.003 0.000 0.295 366 F C 1.538 177.204 175.800 -0.223 0.000 1.100 366 F CA 1.104 59.025 58.000 -0.132 0.000 1.260 366 F CB -0.165 38.746 39.000 -0.148 0.000 1.009 366 F HN -0.095 nan 8.300 nan 0.000 0.476 367 I N 0.883 121.056 120.570 -0.662 0.000 2.361 367 I HA -0.242 3.927 4.170 -0.001 0.000 0.251 367 I C 1.975 177.965 176.117 -0.211 0.000 1.133 367 I CA 1.715 62.628 61.300 -0.644 0.000 1.413 367 I CB -1.432 36.319 38.000 -0.416 0.000 1.073 367 I HN 0.245 nan 8.210 nan 0.000 0.424 368 D N 0.976 121.371 120.400 -0.009 0.000 2.219 368 D HA -0.155 4.484 4.640 -0.001 0.000 0.205 368 D C 1.799 178.196 176.300 0.162 0.000 0.970 368 D CA 0.880 55.020 54.000 0.234 0.000 0.851 368 D CB 0.034 40.934 40.800 0.167 0.000 0.943 368 D HN 0.128 nan 8.370 nan 0.000 0.488 369 N N -0.089 118.589 118.700 -0.036 0.000 2.244 369 N HA -0.072 4.667 4.740 -0.001 0.000 0.183 369 N C 1.845 177.314 175.510 -0.069 0.000 1.016 369 N CA 0.508 53.538 53.050 -0.034 0.000 0.866 369 N CB -0.109 38.335 38.487 -0.072 0.000 0.980 369 N HN 0.374 nan 8.380 nan 0.000 0.430 370 I N -0.186 120.213 120.570 -0.285 0.000 2.142 370 I HA -0.248 3.921 4.170 -0.001 0.000 0.240 370 I C 1.526 177.470 176.117 -0.288 0.000 1.078 370 I CA 1.082 62.148 61.300 -0.391 0.000 1.343 370 I CB -0.328 37.272 38.000 -0.665 0.000 1.046 370 I HN -0.044 nan 8.210 nan 0.000 0.405 371 F N -0.085 119.821 119.950 -0.074 0.000 2.171 371 F HA -0.226 4.300 4.527 -0.001 0.000 0.300 371 F C 2.663 178.448 175.800 -0.024 0.000 1.090 371 F CA 1.572 59.516 58.000 -0.093 0.000 1.293 371 F CB -0.984 37.896 39.000 -0.199 0.000 1.013 371 F HN 0.198 nan 8.300 nan 0.000 0.486 372 H N 0.174 119.322 119.070 0.130 0.000 2.389 372 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 372 H C 2.103 177.437 175.328 0.010 0.000 1.081 372 H CA 1.752 57.844 56.048 0.073 0.000 1.345 372 H CB 0.081 29.887 29.762 0.073 0.000 1.393 372 H HN 0.261 nan 8.280 nan 0.000 0.520 373 E N 0.159 120.403 120.200 0.073 0.000 2.077 373 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 373 E C 2.136 178.709 176.600 -0.045 0.000 0.989 373 E CA 1.410 57.819 56.400 0.013 0.000 0.800 373 E CB -0.570 29.122 29.700 -0.013 0.000 0.746 373 E HN 0.539 nan 8.360 nan 0.000 0.452 374 Y N 0.996 121.205 120.300 -0.151 0.000 2.220 374 Y HA -0.069 4.479 4.550 -0.002 0.000 0.291 374 Y C 1.586 177.398 175.900 -0.146 0.000 1.129 374 Y CA 1.496 59.503 58.100 -0.155 0.000 1.161 374 Y CB -0.029 38.337 38.460 -0.158 0.000 0.997 374 Y HN -0.120 nan 8.280 nan 0.000 0.522 375 K N 0.793 120.931 120.400 -0.436 0.000 2.280 375 K HA -0.154 4.165 4.320 -0.001 0.000 0.202 375 K C 1.449 177.776 176.600 -0.456 0.000 1.047 375 K CA 1.359 57.337 56.287 -0.516 0.000 0.942 375 K CB -0.611 31.714 32.500 -0.292 0.000 0.739 375 K HN 0.626 nan 8.250 nan 0.000 0.457 376 N N 0.425 118.896 118.700 -0.382 0.000 2.494 376 N HA -0.080 4.659 4.740 -0.001 0.000 0.182 376 N C 1.319 176.702 175.510 -0.210 0.000 1.076 376 N CA 1.018 53.898 53.050 -0.282 0.000 0.908 376 N CB 0.153 38.504 38.487 -0.227 0.000 0.967 376 N HN 0.293 nan 8.380 nan 0.000 0.449 377 T N -1.293 113.111 114.554 -0.251 0.000 3.088 377 T HA 0.094 4.443 4.350 -0.001 0.000 0.259 377 T C 0.617 175.185 174.700 -0.221 0.000 1.122 377 T CA 0.093 62.087 62.100 -0.178 0.000 1.095 377 T CB 0.013 68.802 68.868 -0.131 0.000 0.930 377 T HN -0.138 nan 8.240 nan 0.000 0.508 378 L N 1.941 122.965 121.223 -0.332 0.000 2.371 378 L HA 0.406 4.745 4.340 -0.001 0.000 0.272 378 L C 0.443 177.152 176.870 -0.268 0.000 1.124 378 L CA -0.311 54.340 54.840 -0.315 0.000 0.816 378 L CB 0.804 42.617 42.059 -0.410 0.000 1.129 378 L HN 0.112 nan 8.230 nan 0.000 0.448 379 K N 3.455 123.717 120.400 -0.229 0.000 2.326 379 K HA 0.245 4.564 4.320 -0.001 0.000 0.275 379 K C -2.184 174.221 176.600 -0.325 0.000 1.018 379 K CA -1.482 54.679 56.287 -0.211 0.000 0.962 379 K CB 0.120 32.538 32.500 -0.136 0.000 0.953 379 K HN 0.349 nan 8.250 nan 0.000 0.475 380 P HA -0.074 nan 4.420 nan 0.000 0.268 380 P C -0.930 176.216 177.300 -0.256 0.000 1.208 380 P CA 0.111 62.967 63.100 -0.406 0.000 0.777 380 P CB 0.258 31.637 31.700 -0.535 0.000 0.875 381 Y N 1.159 121.420 120.300 -0.065 0.000 2.511 381 Y HA 0.042 4.591 4.550 -0.001 0.000 0.332 381 Y C 1.490 177.395 175.900 0.008 0.000 1.177 381 Y CA 0.371 58.467 58.100 -0.007 0.000 1.422 381 Y CB -0.239 38.228 38.460 0.012 0.000 1.271 381 Y HN 0.385 nan 8.280 nan 0.000 0.550 382 D N 1.350 121.859 120.400 0.183 0.000 2.348 382 D HA 0.006 4.645 4.640 -0.001 0.000 0.249 382 D C 1.017 177.393 176.300 0.127 0.000 1.110 382 D CA -0.442 53.635 54.000 0.129 0.000 0.967 382 D CB 0.679 41.537 40.800 0.096 0.000 1.139 382 D HN 0.741 nan 8.370 nan 0.000 0.466 383 H N 0.635 119.722 119.070 0.027 0.000 2.426 383 H HA -0.220 4.335 4.556 -0.002 0.000 0.298 383 H C 1.675 177.006 175.328 0.005 0.000 1.107 383 H CA 2.506 58.552 56.048 -0.003 0.000 1.298 383 H CB -0.138 29.620 29.762 -0.007 0.000 1.377 383 H HN 0.738 nan 8.280 nan 0.000 0.519 384 D N 0.049 120.490 120.400 0.068 0.000 2.178 384 D HA -0.077 4.562 4.640 -0.001 0.000 0.201 384 D C 2.485 178.766 176.300 -0.031 0.000 0.980 384 D CA 1.406 55.417 54.000 0.019 0.000 0.842 384 D CB -0.550 40.281 40.800 0.051 0.000 0.948 384 D HN 0.267 nan 8.370 nan 0.000 0.472 385 V N 0.226 120.140 119.914 -0.000 0.000 2.346 385 V HA -0.060 4.059 4.120 -0.001 0.000 0.244 385 V C 2.852 178.927 176.094 -0.031 0.000 1.037 385 V CA 1.093 63.396 62.300 0.004 0.000 1.029 385 V CB -0.369 31.524 31.823 0.117 0.000 0.663 385 V HN 0.506 nan 8.190 nan 0.000 0.454 386 L N -0.270 120.900 121.223 -0.087 0.000 1.988 386 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 386 L C 1.509 178.279 176.870 -0.166 0.000 1.071 386 L CA 1.146 55.892 54.840 -0.157 0.000 0.744 386 L CB -0.607 41.271 42.059 -0.302 0.000 0.893 386 L HN 0.392 nan 8.230 nan 0.000 0.433 387 N N 0.198 118.718 118.700 -0.299 0.000 2.395 387 N HA -0.116 4.623 4.740 -0.001 0.000 0.246 387 N C -1.157 174.336 175.510 -0.028 0.000 1.246 387 N CA 0.098 52.989 53.050 -0.265 0.000 0.879 387 N CB 0.508 38.654 38.487 -0.570 0.000 1.098 387 N HN -0.101 nan 8.380 nan 0.000 0.444 388 F N 5.897 125.769 119.950 -0.130 0.000 2.513 388 F HA 0.426 4.952 4.527 -0.002 0.000 0.358 388 F C -1.908 173.856 175.800 -0.060 0.000 1.118 388 F CA -2.425 55.528 58.000 -0.079 0.000 1.037 388 F CB 1.056 40.017 39.000 -0.066 0.000 1.276 388 F HN 0.444 nan 8.300 nan 0.000 0.446 389 P HA -0.257 nan 4.420 nan 0.000 0.218 389 P C 0.754 178.057 177.300 0.006 0.000 1.132 389 P CA 2.209 65.386 63.100 0.128 0.000 0.968 389 P CB 0.295 32.083 31.700 0.145 0.000 0.783 390 D N -1.713 118.644 120.400 -0.073 0.000 2.340 390 D HA 0.041 4.680 4.640 -0.001 0.000 0.220 390 D C 0.473 176.596 176.300 -0.295 0.000 1.039 390 D CA 0.476 54.381 54.000 -0.158 0.000 0.866 390 D CB 0.154 40.881 40.800 -0.121 0.000 0.913 390 D HN 0.142 nan 8.370 nan 0.000 0.523 391 I N 1.132 121.431 120.570 -0.451 0.000 2.437 391 I HA 0.234 4.403 4.170 -0.001 0.000 0.298 391 I C 0.102 176.081 176.117 -0.229 0.000 0.984 391 I CA -0.591 60.431 61.300 -0.463 0.000 1.214 391 I CB 1.560 39.059 38.000 -0.834 0.000 1.365 391 I HN -0.153 nan 8.210 nan 0.000 0.469 392 Q N 5.382 125.078 119.800 -0.173 0.000 2.309 392 Q HA 0.384 4.723 4.340 -0.001 0.000 0.254 392 Q C -1.970 173.972 176.000 -0.097 0.000 0.938 392 Q CA -0.422 55.322 55.803 -0.098 0.000 0.789 392 Q CB 1.690 30.387 28.738 -0.069 0.000 1.313 392 Q HN 0.412 nan 8.270 nan 0.000 0.438 393 V N 5.987 125.855 119.914 -0.076 0.000 2.405 393 V HA 0.063 4.182 4.120 -0.001 0.000 0.264 393 V C 0.769 176.777 176.094 -0.143 0.000 1.048 393 V CA 0.331 62.559 62.300 -0.121 0.000 0.966 393 V CB 0.972 32.740 31.823 -0.093 0.000 1.015 393 V HN 0.930 nan 8.190 nan 0.000 0.477 394 Q N 2.527 122.201 119.800 -0.210 0.000 2.250 394 Q HA 0.128 4.467 4.340 -0.001 0.000 0.200 394 Q C 0.215 175.974 176.000 -0.402 0.000 0.941 394 Q CA 0.706 56.395 55.803 -0.190 0.000 0.872 394 Q CB 0.508 29.177 28.738 -0.116 0.000 0.965 394 Q HN 0.878 nan 8.270 nan 0.000 0.480 395 D N -1.549 118.455 120.400 -0.660 0.000 2.706 395 D HA 0.292 4.931 4.640 -0.001 0.000 0.227 395 D C -1.894 173.993 176.300 -0.689 0.000 1.233 395 D CA -0.385 53.132 54.000 -0.806 0.000 0.768 395 D CB 2.022 42.645 40.800 -0.294 0.000 1.490 395 D HN -0.225 nan 8.370 nan 0.000 0.458 396 V N 1.916 121.483 119.914 -0.578 0.000 2.656 396 V HA 0.780 4.899 4.120 -0.001 0.000 0.307 396 V C -0.488 175.596 176.094 -0.017 0.000 1.051 396 V CA -0.383 61.813 62.300 -0.173 0.000 0.893 396 V CB 2.125 33.960 31.823 0.020 0.000 0.999 396 V HN 0.723 nan 8.190 nan 0.000 0.426 397 T N 5.119 119.661 114.554 -0.020 0.000 2.952 397 T HA 0.535 4.885 4.350 -0.001 0.000 0.305 397 T C -0.998 173.600 174.700 -0.170 0.000 1.064 397 T CA -0.368 61.665 62.100 -0.112 0.000 1.008 397 T CB 1.793 70.526 68.868 -0.225 0.000 1.078 397 T HN 0.526 nan 8.240 nan 0.000 0.459 398 L N 4.081 125.192 121.223 -0.187 0.000 2.280 398 L HA 0.475 4.814 4.340 -0.001 0.000 0.287 398 L C -0.555 176.173 176.870 -0.237 0.000 1.023 398 L CA -0.638 54.100 54.840 -0.170 0.000 0.819 398 L CB 0.356 42.332 42.059 -0.139 0.000 1.212 398 L HN 0.652 nan 8.230 nan 0.000 0.420 399 H N 4.676 123.773 119.070 0.045 0.000 2.562 399 H HA 0.730 5.286 4.556 -0.001 0.000 0.314 399 H C -0.228 175.164 175.328 0.106 0.000 1.079 399 H CA 0.068 56.156 56.048 0.065 0.000 1.349 399 H CB 1.659 31.460 29.762 0.065 0.000 1.432 399 H HN 0.823 nan 8.280 nan 0.000 0.479 400 A N 2.978 125.925 122.820 0.213 0.000 2.594 400 A HA 0.269 4.588 4.320 -0.001 0.000 0.307 400 A C 1.345 179.030 177.584 0.168 0.000 1.203 400 A CA -0.678 51.475 52.037 0.193 0.000 0.644 400 A CB 0.989 20.078 19.000 0.149 0.000 1.349 400 A HN 0.585 nan 8.150 nan 0.000 0.510 401 R N -0.765 119.844 120.500 0.181 0.000 2.105 401 R HA -0.046 4.293 4.340 -0.001 0.000 0.239 401 R C -0.314 176.072 176.300 0.144 0.000 1.135 401 R CA 2.085 58.281 56.100 0.160 0.000 0.967 401 R CB -0.252 30.163 30.300 0.191 0.000 0.861 401 R HN 0.485 nan 8.270 nan 0.000 0.442 402 V N 1.973 121.976 119.914 0.149 0.000 2.588 402 V HA 0.144 4.263 4.120 -0.001 0.000 0.304 402 V C -0.956 175.176 176.094 0.064 0.000 1.042 402 V CA -0.991 61.374 62.300 0.108 0.000 0.877 402 V CB 1.878 33.776 31.823 0.125 0.000 0.996 402 V HN 0.087 nan 8.190 nan 0.000 0.425 403 D N 3.895 124.332 120.400 0.062 0.000 2.443 403 D HA 0.144 4.783 4.640 -0.001 0.000 0.239 403 D C 0.859 177.148 176.300 -0.017 0.000 1.136 403 D CA 0.738 54.753 54.000 0.026 0.000 0.879 403 D CB 0.252 41.074 40.800 0.038 0.000 1.195 403 D HN 0.637 nan 8.370 nan 0.000 0.443 404 N N -0.047 118.618 118.700 -0.059 0.000 2.741 404 N HA -0.170 4.569 4.740 -0.001 0.000 0.251 404 N C -1.093 174.368 175.510 -0.083 0.000 1.112 404 N CA 0.532 53.545 53.050 -0.062 0.000 0.750 404 N CB -0.994 37.483 38.487 -0.017 0.000 1.119 404 N HN 0.134 nan 8.380 nan 0.000 0.561 405 V N 0.436 120.277 119.914 -0.123 0.000 2.623 405 V HA 0.489 4.608 4.120 -0.001 0.000 0.304 405 V C 0.158 176.075 176.094 -0.296 0.000 1.054 405 V CA -0.839 61.345 62.300 -0.194 0.000 0.882 405 V CB 2.655 34.363 31.823 -0.191 0.000 1.002 405 V HN -0.093 nan 8.190 nan 0.000 0.424 406 V N 4.071 123.793 119.914 -0.319 0.000 2.483 406 V HA 0.517 4.636 4.120 -0.001 0.000 0.295 406 V C -0.502 175.460 176.094 -0.219 0.000 1.035 406 V CA -0.695 61.442 62.300 -0.272 0.000 0.896 406 V CB 1.677 33.284 31.823 -0.360 0.000 0.986 406 V HN 0.797 nan 8.190 nan 0.000 0.447 407 H N 2.743 121.891 119.070 0.130 0.000 2.504 407 H HA 0.502 5.057 4.556 -0.002 0.000 0.322 407 H C 0.199 175.651 175.328 0.207 0.000 1.055 407 H CA -0.234 55.922 56.048 0.181 0.000 1.231 407 H CB 1.898 31.790 29.762 0.216 0.000 1.417 407 H HN 0.796 nan 8.280 nan 0.000 0.472 408 T N 0.936 115.663 114.554 0.288 0.000 2.945 408 T HA 0.719 5.068 4.350 -0.001 0.000 0.286 408 T C -0.327 174.468 174.700 0.159 0.000 1.025 408 T CA -0.731 61.444 62.100 0.124 0.000 1.039 408 T CB 1.436 70.445 68.868 0.236 0.000 1.068 408 T HN 0.458 nan 8.240 nan 0.000 0.497 409 F N -1.523 118.552 119.950 0.208 0.000 2.807 409 F HA 0.668 5.195 4.527 -0.001 0.000 0.316 409 F C -1.429 174.488 175.800 0.195 0.000 1.162 409 F CA -1.746 56.241 58.000 -0.021 0.000 0.910 409 F CB 0.943 39.872 39.000 -0.118 0.000 1.314 409 F HN 0.429 nan 8.300 nan 0.000 0.454 410 M N 2.113 121.973 119.600 0.434 0.000 2.277 410 M HA 0.553 5.032 4.480 -0.001 0.000 0.350 410 M C -0.505 175.990 176.300 0.324 0.000 1.180 410 M CA -0.174 55.342 55.300 0.360 0.000 1.103 410 M CB 1.484 34.306 32.600 0.369 0.000 1.577 410 M HN 0.866 nan 8.290 nan 0.000 0.459 411 R N 0.786 121.315 120.500 0.047 0.000 2.628 411 R HA 0.616 4.955 4.340 -0.001 0.000 0.288 411 R C -0.504 175.504 176.300 -0.486 0.000 0.980 411 R CA -0.251 55.753 56.100 -0.160 0.000 0.891 411 R CB 1.226 31.397 30.300 -0.214 0.000 1.188 411 R HN 0.787 nan 8.270 nan 0.000 0.450 412 E N 2.305 122.182 120.200 -0.539 0.000 2.349 412 E HA 0.353 4.702 4.350 -0.001 0.000 0.265 412 E C -0.817 175.415 176.600 -0.613 0.000 1.064 412 E CA -0.385 55.465 56.400 -0.916 0.000 0.886 412 E CB 1.256 30.492 29.700 -0.773 0.000 1.036 412 E HN 0.691 nan 8.360 nan 0.000 0.413 413 Q N -0.259 119.103 119.800 -0.731 0.000 2.527 413 Q HA 0.307 4.646 4.340 -0.001 0.000 0.280 413 Q C -1.220 174.365 176.000 -0.692 0.000 0.977 413 Q CA -0.704 54.720 55.803 -0.631 0.000 0.837 413 Q CB 1.513 29.918 28.738 -0.555 0.000 1.454 413 Q HN 0.677 nan 8.270 nan 0.000 0.387 414 E N 1.263 121.264 120.200 -0.331 0.000 2.267 414 E HA 0.591 4.940 4.350 -0.001 0.000 0.258 414 E C -1.013 175.620 176.600 0.055 0.000 1.074 414 E CA -0.800 55.525 56.400 -0.125 0.000 0.915 414 E CB 1.657 31.322 29.700 -0.057 0.000 1.186 414 E HN 0.430 nan 8.360 nan 0.000 0.439 415 L N 0.538 121.846 121.223 0.141 0.000 2.562 415 L HA 0.207 4.547 4.340 -0.001 0.000 0.266 415 L C -0.984 175.960 176.870 0.123 0.000 0.949 415 L CA -0.179 54.772 54.840 0.186 0.000 0.879 415 L CB 1.733 43.967 42.059 0.290 0.000 1.278 415 L HN 0.387 nan 8.230 nan 0.000 0.404 416 E N 5.564 125.831 120.200 0.111 0.000 2.366 416 E HA 0.140 4.489 4.350 -0.001 0.000 0.266 416 E C 0.195 176.852 176.600 0.095 0.000 1.015 416 E CA 0.182 56.643 56.400 0.102 0.000 0.906 416 E CB 0.914 30.721 29.700 0.177 0.000 0.979 416 E HN 0.629 nan 8.360 nan 0.000 0.443 417 L N 2.884 124.130 121.223 0.037 0.000 2.766 417 L HA 0.065 4.404 4.340 -0.001 0.000 0.242 417 L C 1.290 178.123 176.870 -0.063 0.000 1.136 417 L CA -0.031 54.826 54.840 0.028 0.000 0.933 417 L CB -0.017 42.066 42.059 0.040 0.000 1.241 417 L HN 0.298 nan 8.230 nan 0.000 0.522 418 K N -0.223 120.080 120.400 -0.161 0.000 2.209 418 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 418 K C 1.302 177.617 176.600 -0.474 0.000 1.048 418 K CA 1.381 57.460 56.287 -0.346 0.000 0.940 418 K CB -0.345 31.866 32.500 -0.483 0.000 0.729 418 K HN 0.388 nan 8.250 nan 0.000 0.451 419 H N -1.865 117.077 119.070 -0.213 0.000 2.575 419 H HA 0.233 4.788 4.556 -0.002 0.000 0.267 419 H C 1.688 176.885 175.328 -0.218 0.000 0.966 419 H CA 0.552 56.380 56.048 -0.367 0.000 1.165 419 H CB 0.760 30.014 29.762 -0.847 0.000 1.433 419 H HN 0.307 nan 8.280 nan 0.000 0.544 420 G N 0.410 109.200 108.800 -0.016 0.000 2.907 420 G HA2 0.268 4.228 3.960 -0.001 0.000 0.200 420 G HA3 0.268 4.228 3.960 -0.001 0.000 0.200 420 G C 0.462 175.391 174.900 0.047 0.000 1.101 420 G CA 0.516 45.634 45.100 0.030 0.000 0.806 420 G HN 0.250 nan 8.290 nan 0.000 0.640 421 I N 1.523 122.115 120.570 0.037 0.000 2.307 421 I HA 0.519 4.688 4.170 -0.001 0.000 0.289 421 I C 0.327 176.390 176.117 -0.090 0.000 1.021 421 I CA -1.182 60.145 61.300 0.044 0.000 1.224 421 I CB 0.115 38.180 38.000 0.108 0.000 1.376 421 I HN 0.235 nan 8.210 nan 0.000 0.470 422 N N 7.321 125.980 118.700 -0.069 0.000 1.923 422 N HA -0.075 4.664 4.740 -0.001 0.000 0.305 422 N C -1.041 174.333 175.510 -0.227 0.000 1.339 422 N CA 0.287 53.264 53.050 -0.121 0.000 0.825 422 N CB 1.047 39.500 38.487 -0.056 0.000 1.095 422 N HN 0.711 nan 8.380 nan 0.000 0.498 423 P HA 0.037 nan 4.420 nan 0.000 0.224 423 P C 1.015 178.215 177.300 -0.167 0.000 1.157 423 P CA 1.109 64.087 63.100 -0.203 0.000 0.799 423 P CB 0.341 31.925 31.700 -0.193 0.000 0.809 424 G N 1.425 110.146 108.800 -0.132 0.000 2.543 424 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.286 424 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.286 424 G C 0.581 175.432 174.900 -0.082 0.000 1.153 424 G CA 0.558 45.601 45.100 -0.095 0.000 0.968 424 G HN 0.386 nan 8.290 nan 0.000 0.544 425 N N 1.808 120.466 118.700 -0.070 0.000 2.230 425 N HA 0.550 5.289 4.740 -0.001 0.000 0.202 425 N C 0.634 176.107 175.510 -0.061 0.000 1.119 425 N CA 0.483 53.499 53.050 -0.058 0.000 0.851 425 N CB 0.688 39.150 38.487 -0.041 0.000 0.990 425 N HN 0.869 nan 8.380 nan 0.000 0.497 426 A N 0.522 123.296 122.820 -0.077 0.000 2.371 426 A HA 0.576 4.895 4.320 -0.001 0.000 0.257 426 A C 1.586 179.122 177.584 -0.080 0.000 1.089 426 A CA -0.129 51.864 52.037 -0.074 0.000 0.794 426 A CB 0.396 19.343 19.000 -0.088 0.000 1.029 426 A HN 0.427 nan 8.150 nan 0.000 0.488 427 R N 0.880 121.342 120.500 -0.064 0.000 2.100 427 R HA 0.334 4.673 4.340 -0.001 0.000 0.220 427 R C 1.144 177.399 176.300 -0.075 0.000 1.091 427 R CA 1.714 57.777 56.100 -0.062 0.000 0.986 427 R CB -0.688 29.588 30.300 -0.041 0.000 0.888 427 R HN 1.241 nan 8.270 nan 0.000 0.444 428 S N -1.275 114.385 115.700 -0.067 0.000 2.541 428 S HA 0.714 5.183 4.470 -0.001 0.000 0.271 428 S C -1.676 172.889 174.600 -0.059 0.000 1.133 428 S CA -0.570 57.591 58.200 -0.065 0.000 0.876 428 S CB 1.272 64.451 63.200 -0.036 0.000 1.105 428 S HN 0.328 nan 8.310 nan 0.000 0.470 429 I N 3.644 124.179 120.570 -0.058 0.000 2.517 429 I HA 0.401 4.570 4.170 -0.001 0.000 0.280 429 I C -0.640 175.476 176.117 -0.002 0.000 1.061 429 I CA -0.497 60.779 61.300 -0.040 0.000 1.091 429 I CB 1.684 39.640 38.000 -0.073 0.000 1.205 429 I HN 0.381 nan 8.210 nan 0.000 0.459 430 K N 4.537 124.947 120.400 0.017 0.000 2.221 430 K HA 0.791 5.110 4.320 -0.001 0.000 0.258 430 K C -0.522 176.119 176.600 0.069 0.000 0.944 430 K CA -0.640 55.672 56.287 0.042 0.000 0.823 430 K CB 2.801 35.315 32.500 0.023 0.000 1.113 430 K HN 0.618 nan 8.250 nan 0.000 0.431 431 A N 2.062 124.951 122.820 0.115 0.000 2.260 431 A HA 0.587 4.906 4.320 -0.001 0.000 0.314 431 A C -0.044 177.647 177.584 0.178 0.000 1.257 431 A CA -0.697 51.437 52.037 0.161 0.000 0.871 431 A CB 0.519 19.644 19.000 0.208 0.000 1.166 431 A HN 0.812 nan 8.150 nan 0.000 0.522 432 R N 2.062 122.633 120.500 0.118 0.000 2.202 432 R HA 0.605 4.944 4.340 -0.001 0.000 0.334 432 R C -0.413 175.955 176.300 0.113 0.000 1.036 432 R CA -0.028 56.077 56.100 0.008 0.000 0.878 432 R CB -0.352 29.931 30.300 -0.028 0.000 1.067 432 R HN 1.262 nan 8.270 nan 0.000 0.457 433 Y N -0.485 119.823 120.300 0.013 0.000 2.773 433 Y HA 0.871 5.420 4.550 -0.001 0.000 0.323 433 Y C -0.900 174.966 175.900 -0.056 0.000 1.183 433 Y CA -2.263 55.915 58.100 0.130 0.000 1.144 433 Y CB 1.152 39.715 38.460 0.171 0.000 1.340 433 Y HN 0.462 nan 8.280 nan 0.000 0.531 434 Y N 0.314 120.814 120.300 0.334 0.000 2.536 434 Y HA 0.549 5.098 4.550 -0.001 0.000 0.347 434 Y C -0.160 175.941 175.900 0.334 0.000 1.000 434 Y CA -1.071 57.128 58.100 0.165 0.000 1.051 434 Y CB 1.859 40.392 38.460 0.121 0.000 1.259 434 Y HN 0.827 nan 8.280 nan 0.000 0.468 435 H N 0.467 119.740 119.070 0.339 0.000 3.016 435 H HA 0.501 5.056 4.556 -0.002 0.000 0.362 435 H C -1.845 173.648 175.328 0.275 0.000 1.233 435 H CA -1.180 55.050 56.048 0.304 0.000 1.124 435 H CB 1.786 31.650 29.762 0.170 0.000 1.850 435 H HN 0.676 nan 8.280 nan 0.000 0.549 436 L N 1.429 122.956 121.223 0.506 0.000 2.452 436 L HA 0.319 4.658 4.340 -0.001 0.000 0.267 436 L C -0.328 176.778 176.870 0.394 0.000 1.188 436 L CA 0.745 55.797 54.840 0.353 0.000 0.821 436 L CB 0.414 42.674 42.059 0.336 0.000 1.102 436 L HN 0.765 nan 8.230 nan 0.000 0.470 437 D N -0.173 120.259 120.400 0.052 0.000 2.615 437 D HA 0.404 5.043 4.640 -0.001 0.000 0.267 437 D C -1.628 174.377 176.300 -0.492 0.000 1.236 437 D CA -0.188 53.738 54.000 -0.125 0.000 0.839 437 D CB 1.479 42.158 40.800 -0.201 0.000 1.380 437 D HN 0.779 nan 8.370 nan 0.000 0.433 438 H N -2.172 116.702 119.070 -0.326 0.000 2.946 438 H HA 0.590 5.145 4.556 -0.001 0.000 0.365 438 H C -0.628 174.772 175.328 0.120 0.000 1.197 438 H CA -0.958 55.005 56.048 -0.141 0.000 1.131 438 H CB 1.018 30.850 29.762 0.116 0.000 1.849 438 H HN 0.189 nan 8.280 nan 0.000 0.555 439 E N 1.293 121.705 120.200 0.353 0.000 2.354 439 E HA 0.322 4.671 4.350 -0.001 0.000 0.269 439 E C -2.527 174.308 176.600 0.391 0.000 1.036 439 E CA -2.066 54.558 56.400 0.374 0.000 0.876 439 E CB 0.648 30.600 29.700 0.419 0.000 1.009 439 E HN 0.374 nan 8.360 nan 0.000 0.416 440 P HA 0.065 nan 4.420 nan 0.000 0.268 440 P C -1.167 176.264 177.300 0.218 0.000 1.205 440 P CA 0.170 63.339 63.100 0.115 0.000 0.771 440 P CB 0.157 31.875 31.700 0.030 0.000 0.858 441 F N -0.598 119.413 119.950 0.101 0.000 2.726 441 F HA 0.855 5.381 4.527 -0.002 0.000 0.324 441 F C -0.547 175.220 175.800 -0.055 0.000 1.140 441 F CA -1.148 56.862 58.000 0.017 0.000 0.964 441 F CB 0.972 39.940 39.000 -0.054 0.000 1.399 441 F HN 0.314 nan 8.300 nan 0.000 0.491 442 S N -0.956 114.815 115.700 0.118 0.000 2.607 442 S HA 0.734 5.204 4.470 -0.001 0.000 0.273 442 S C -2.078 172.432 174.600 -0.150 0.000 1.148 442 S CA -0.811 57.333 58.200 -0.094 0.000 0.833 442 S CB 1.521 64.738 63.200 0.028 0.000 1.130 442 S HN 0.666 nan 8.310 nan 0.000 0.470 443 Y N -0.049 120.320 120.300 0.114 0.000 2.446 443 Y HA 0.768 5.317 4.550 -0.002 0.000 0.338 443 Y C 0.344 176.292 175.900 0.081 0.000 1.055 443 Y CA -0.779 57.384 58.100 0.104 0.000 1.101 443 Y CB 2.066 40.599 38.460 0.122 0.000 1.221 443 Y HN 1.047 nan 8.280 nan 0.000 0.460 444 A N 2.092 125.041 122.820 0.216 0.000 2.466 444 A HA 0.665 4.984 4.320 -0.001 0.000 0.291 444 A C -1.629 175.999 177.584 0.074 0.000 1.234 444 A CA -0.600 51.530 52.037 0.156 0.000 0.752 444 A CB 0.041 19.169 19.000 0.214 0.000 1.153 444 A HN 0.508 nan 8.150 nan 0.000 0.458 445 V N 3.630 123.579 119.914 0.058 0.000 2.347 445 V HA 0.255 4.374 4.120 -0.001 0.000 0.280 445 V C -0.273 175.786 176.094 -0.058 0.000 1.021 445 V CA -0.941 61.344 62.300 -0.025 0.000 0.847 445 V CB 1.149 32.965 31.823 -0.011 0.000 0.990 445 V HN 0.787 nan 8.190 nan 0.000 0.444 446 N N 4.125 122.754 118.700 -0.118 0.000 2.415 446 N HA 0.314 5.053 4.740 -0.001 0.000 0.246 446 N C -0.623 174.808 175.510 -0.130 0.000 1.078 446 N CA -0.040 52.947 53.050 -0.106 0.000 0.942 446 N CB 1.901 40.321 38.487 -0.111 0.000 1.140 446 N HN 0.422 nan 8.380 nan 0.000 0.501 447 V N 2.285 122.139 119.914 -0.100 0.000 2.398 447 V HA 0.190 4.309 4.120 -0.001 0.000 0.286 447 V C 0.248 176.281 176.094 -0.101 0.000 1.026 447 V CA -0.786 61.446 62.300 -0.114 0.000 0.868 447 V CB 1.732 33.485 31.823 -0.117 0.000 0.982 447 V HN 0.463 nan 8.190 nan 0.000 0.443 448 Q N 4.118 123.853 119.800 -0.108 0.000 2.360 448 Q HA 0.291 4.630 4.340 -0.001 0.000 0.254 448 Q C -0.362 175.565 176.000 -0.121 0.000 0.975 448 Q CA 0.044 55.792 55.803 -0.092 0.000 0.912 448 Q CB 0.736 29.430 28.738 -0.074 0.000 1.212 448 Q HN 0.713 nan 8.270 nan 0.000 0.452 449 N N 3.943 122.576 118.700 -0.110 0.000 2.558 449 N HA 0.134 4.873 4.740 -0.001 0.000 0.233 449 N C -0.588 174.865 175.510 -0.095 0.000 1.038 449 N CA -0.083 52.886 53.050 -0.135 0.000 0.934 449 N CB 0.414 38.829 38.487 -0.119 0.000 1.175 449 N HN 0.508 nan 8.380 nan 0.000 0.512 450 N N 0.590 119.229 118.700 -0.102 0.000 2.515 450 N HA -0.066 4.673 4.740 -0.001 0.000 0.191 450 N C 0.262 175.740 175.510 -0.054 0.000 1.182 450 N CA 0.138 53.148 53.050 -0.066 0.000 0.879 450 N CB 0.124 38.576 38.487 -0.059 0.000 0.984 450 N HN 0.446 nan 8.380 nan 0.000 0.453 451 S N -0.334 115.327 115.700 -0.065 0.000 2.645 451 S HA 0.500 4.969 4.470 -0.001 0.000 0.266 451 S C 0.865 175.449 174.600 -0.027 0.000 1.258 451 S CA -0.460 57.714 58.200 -0.043 0.000 0.990 451 S CB 1.163 64.332 63.200 -0.052 0.000 0.967 451 S HN 0.228 nan 8.310 nan 0.000 0.556 452 A N 1.430 124.241 122.820 -0.015 0.000 2.460 452 A HA 0.556 4.875 4.320 -0.001 0.000 0.258 452 A C 0.563 178.146 177.584 -0.001 0.000 1.300 452 A CA -0.157 51.876 52.037 -0.007 0.000 0.913 452 A CB -0.408 18.590 19.000 -0.003 0.000 1.031 452 A HN 0.646 nan 8.150 nan 0.000 0.512 453 S N -0.947 114.750 115.700 -0.006 0.000 2.656 453 S HA 0.446 4.915 4.470 -0.001 0.000 0.273 453 S C -2.016 172.577 174.600 -0.011 0.000 1.168 453 S CA -0.686 57.515 58.200 0.001 0.000 0.817 453 S CB 0.983 64.182 63.200 -0.001 0.000 1.146 453 S HN 0.170 nan 8.310 nan 0.000 0.475 454 D N 2.299 122.699 120.400 0.000 0.000 2.390 454 D HA 0.355 4.994 4.640 -0.001 0.000 0.249 454 D C -0.354 175.846 176.300 -0.166 0.000 1.144 454 D CA 0.542 54.526 54.000 -0.027 0.000 0.880 454 D CB 0.563 41.400 40.800 0.061 0.000 1.182 454 D HN 0.281 nan 8.370 nan 0.000 0.451 455 K N 1.888 122.180 120.400 -0.181 0.000 2.259 455 K HA 0.441 4.760 4.320 -0.001 0.000 0.249 455 K C -0.678 175.831 176.600 -0.152 0.000 0.942 455 K CA -0.841 55.323 56.287 -0.205 0.000 0.816 455 K CB 1.776 34.252 32.500 -0.039 0.000 1.155 455 K HN 0.483 nan 8.250 nan 0.000 0.428 456 H N 0.032 119.193 119.070 0.151 0.000 2.476 456 H HA 0.513 5.068 4.556 -0.002 0.000 0.328 456 H C -0.766 174.698 175.328 0.227 0.000 1.073 456 H CA -0.914 55.185 56.048 0.085 0.000 1.229 456 H CB 1.739 31.567 29.762 0.110 0.000 1.432 456 H HN 0.667 nan 8.280 nan 0.000 0.477 457 A N 2.564 125.523 122.820 0.231 0.000 2.401 457 A HA 0.553 4.872 4.320 -0.001 0.000 0.310 457 A C -0.394 177.246 177.584 0.093 0.000 1.075 457 A CA -0.861 51.327 52.037 0.253 0.000 0.746 457 A CB 1.275 20.425 19.000 0.251 0.000 1.277 457 A HN 0.653 nan 8.150 nan 0.000 0.425 458 T N 1.868 116.484 114.554 0.104 0.000 2.743 458 T HA 0.454 4.803 4.350 -0.001 0.000 0.292 458 T C -0.252 174.374 174.700 -0.123 0.000 0.972 458 T CA -0.163 61.942 62.100 0.009 0.000 0.967 458 T CB 0.594 69.519 68.868 0.094 0.000 0.926 458 T HN 0.447 nan 8.240 nan 0.000 0.459 459 V N 5.703 125.374 119.914 -0.405 0.000 2.408 459 V HA 0.374 4.493 4.120 -0.001 0.000 0.267 459 V C 0.491 176.362 176.094 -0.372 0.000 1.047 459 V CA -0.645 61.354 62.300 -0.502 0.000 0.937 459 V CB 0.324 31.555 31.823 -0.988 0.000 0.999 459 V HN 0.707 nan 8.190 nan 0.000 0.472 460 R N 5.422 125.865 120.500 -0.095 0.000 2.295 460 R HA 0.685 5.024 4.340 -0.001 0.000 0.324 460 R C -1.006 175.396 176.300 0.170 0.000 0.968 460 R CA -0.419 55.743 56.100 0.103 0.000 0.837 460 R CB 1.713 32.215 30.300 0.336 0.000 1.133 460 R HN 0.627 nan 8.270 nan 0.000 0.450 461 I N 4.094 124.707 120.570 0.072 0.000 2.410 461 I HA 0.380 4.549 4.170 -0.001 0.000 0.286 461 I C -0.806 175.348 176.117 0.062 0.000 1.009 461 I CA -0.518 60.833 61.300 0.086 0.000 1.111 461 I CB 0.953 38.855 38.000 -0.164 0.000 1.262 461 I HN 0.383 nan 8.210 nan 0.000 0.443 462 F N 5.913 126.074 119.950 0.352 0.000 2.598 462 F HA 0.672 5.198 4.527 -0.002 0.000 0.327 462 F C -0.486 175.468 175.800 0.256 0.000 1.057 462 F CA -0.873 57.314 58.000 0.312 0.000 0.957 462 F CB 1.954 41.200 39.000 0.410 0.000 1.278 462 F HN 0.186 nan 8.300 nan 0.000 0.484 463 L N 1.614 123.044 121.223 0.345 0.000 2.401 463 L HA 0.926 5.265 4.340 -0.001 0.000 0.266 463 L C -1.315 175.685 176.870 0.217 0.000 0.991 463 L CA -0.426 54.566 54.840 0.253 0.000 0.818 463 L CB 1.872 44.006 42.059 0.126 0.000 1.321 463 L HN 0.705 nan 8.230 nan 0.000 0.413 464 A N 4.211 127.184 122.820 0.254 0.000 2.547 464 A HA 0.832 5.152 4.320 -0.001 0.000 0.297 464 A C -2.973 174.668 177.584 0.094 0.000 1.056 464 A CA -1.351 50.770 52.037 0.140 0.000 0.688 464 A CB 1.477 20.462 19.000 -0.025 0.000 1.282 464 A HN 0.458 nan 8.150 nan 0.000 0.400 465 P HA 0.160 nan 4.420 nan 0.000 0.268 465 P C 0.416 177.474 177.300 -0.403 0.000 1.204 465 P CA 0.032 62.855 63.100 -0.462 0.000 0.768 465 P CB 0.883 32.375 31.700 -0.348 0.000 0.842 466 K N 2.364 122.390 120.400 -0.622 0.000 2.098 466 K HA -0.013 4.306 4.320 -0.001 0.000 0.203 466 K C -0.144 176.035 176.600 -0.701 0.000 1.051 466 K CA 1.145 56.937 56.287 -0.826 0.000 0.957 466 K CB 0.103 31.936 32.500 -1.111 0.000 0.738 466 K HN 0.398 nan 8.250 nan 0.000 0.447 467 Y N 0.667 120.834 120.300 -0.222 0.000 2.602 467 Y HA 0.186 4.735 4.550 -0.002 0.000 0.342 467 Y C -0.225 175.585 175.900 -0.150 0.000 1.029 467 Y CA -1.854 56.161 58.100 -0.141 0.000 1.080 467 Y CB 1.080 39.471 38.460 -0.116 0.000 1.284 467 Y HN 0.124 nan 8.280 nan 0.000 0.485 468 D N -0.790 119.653 120.400 0.072 0.000 2.478 468 D HA 0.050 4.689 4.640 -0.001 0.000 0.269 468 D C 0.978 177.277 176.300 -0.002 0.000 1.232 468 D CA -0.480 53.513 54.000 -0.012 0.000 1.059 468 D CB 0.373 41.160 40.800 -0.020 0.000 1.104 468 D HN 0.627 nan 8.370 nan 0.000 0.566 469 E N -0.091 120.098 120.200 -0.018 0.000 2.401 469 E HA -0.165 4.184 4.350 -0.001 0.000 0.199 469 E C 1.054 177.657 176.600 0.006 0.000 1.023 469 E CA 0.900 57.297 56.400 -0.005 0.000 0.859 469 E CB -0.397 29.307 29.700 0.007 0.000 0.780 469 E HN 0.593 nan 8.360 nan 0.000 0.523 470 L N -0.140 121.092 121.223 0.015 0.000 2.818 470 L HA 0.323 4.663 4.340 -0.001 0.000 0.243 470 L C 1.227 178.084 176.870 -0.021 0.000 1.185 470 L CA 0.175 55.018 54.840 0.006 0.000 0.988 470 L CB 0.358 42.433 42.059 0.026 0.000 1.292 470 L HN 0.315 nan 8.230 nan 0.000 0.519 471 G N -0.159 108.617 108.800 -0.040 0.000 2.184 471 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.264 471 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.264 471 G C 0.221 175.093 174.900 -0.046 0.000 0.975 471 G CA -0.112 44.911 45.100 -0.129 0.000 0.642 471 G HN 0.419 nan 8.290 nan 0.000 0.536 472 N N 1.111 119.848 118.700 0.061 0.000 2.520 472 N HA 0.257 4.996 4.740 -0.001 0.000 0.273 472 N C 0.212 175.867 175.510 0.241 0.000 1.155 472 N CA -0.090 53.031 53.050 0.117 0.000 0.967 472 N CB 0.988 39.517 38.487 0.070 0.000 1.092 472 N HN 0.587 nan 8.380 nan 0.000 0.457 473 E N 2.871 123.232 120.200 0.269 0.000 2.328 473 E HA 0.021 4.370 4.350 -0.001 0.000 0.265 473 E C -0.185 176.454 176.600 0.065 0.000 1.057 473 E CA -0.283 56.235 56.400 0.197 0.000 0.916 473 E CB 0.330 30.144 29.700 0.189 0.000 0.993 473 E HN 0.422 nan 8.360 nan 0.000 0.446 474 I N 5.724 126.289 120.570 -0.008 0.000 2.581 474 I HA -0.031 4.138 4.170 -0.001 0.000 0.285 474 I C 0.841 176.942 176.117 -0.027 0.000 1.129 474 I CA 0.273 61.554 61.300 -0.031 0.000 1.397 474 I CB 0.250 38.206 38.000 -0.073 0.000 1.399 474 I HN 0.370 nan 8.210 nan 0.000 0.537 475 K N 4.532 124.909 120.400 -0.038 0.000 2.276 475 K HA 0.201 4.520 4.320 -0.001 0.000 0.259 475 K C 1.268 177.815 176.600 -0.088 0.000 1.001 475 K CA -0.031 56.216 56.287 -0.066 0.000 0.927 475 K CB 0.693 33.140 32.500 -0.089 0.000 0.969 475 K HN 0.713 nan 8.250 nan 0.000 0.490 476 A N 1.738 124.493 122.820 -0.108 0.000 1.903 476 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 476 A C 1.828 179.315 177.584 -0.162 0.000 1.191 476 A CA 2.497 54.447 52.037 -0.145 0.000 0.638 476 A CB -0.602 18.306 19.000 -0.153 0.000 0.823 476 A HN 0.935 nan 8.150 nan 0.000 0.451 477 D N -0.661 119.668 120.400 -0.119 0.000 2.183 477 D HA -0.116 4.524 4.640 -0.001 0.000 0.203 477 D C 1.989 178.257 176.300 -0.052 0.000 0.969 477 D CA 1.325 55.276 54.000 -0.082 0.000 0.842 477 D CB -0.120 40.659 40.800 -0.036 0.000 0.957 477 D HN 0.797 nan 8.370 nan 0.000 0.484 478 E N -0.307 119.853 120.200 -0.067 0.000 2.478 478 E HA -0.012 4.338 4.350 -0.001 0.000 0.194 478 E C 1.940 178.476 176.600 -0.107 0.000 1.045 478 E CA 0.065 56.424 56.400 -0.069 0.000 0.868 478 E CB -0.139 29.522 29.700 -0.065 0.000 0.885 478 E HN 0.315 nan 8.360 nan 0.000 0.505 479 L N 0.755 121.890 121.223 -0.146 0.000 2.217 479 L HA -0.003 4.336 4.340 -0.001 0.000 0.211 479 L C 2.503 179.185 176.870 -0.312 0.000 1.107 479 L CA 0.732 55.441 54.840 -0.218 0.000 0.783 479 L CB -0.167 41.739 42.059 -0.254 0.000 0.919 479 L HN 0.107 nan 8.230 nan 0.000 0.442 480 R N -0.053 120.298 120.500 -0.249 0.000 2.139 480 R HA -0.168 4.171 4.340 -0.001 0.000 0.243 480 R C 2.190 178.431 176.300 -0.098 0.000 1.145 480 R CA 1.283 57.272 56.100 -0.184 0.000 0.976 480 R CB -0.243 30.054 30.300 -0.006 0.000 0.866 480 R HN 0.402 nan 8.270 nan 0.000 0.449 481 R N -0.334 120.123 120.500 -0.071 0.000 2.240 481 R HA 0.003 4.342 4.340 -0.001 0.000 0.203 481 R C 1.282 177.543 176.300 -0.066 0.000 1.011 481 R CA 1.478 57.553 56.100 -0.041 0.000 1.007 481 R CB 0.186 30.449 30.300 -0.062 0.000 0.911 481 R HN 0.297 nan 8.270 nan 0.000 0.468 482 T N -2.694 111.795 114.554 -0.108 0.000 3.084 482 T HA 0.390 4.739 4.350 -0.001 0.000 0.270 482 T C 0.446 175.094 174.700 -0.088 0.000 1.008 482 T CA -0.389 61.657 62.100 -0.090 0.000 0.900 482 T CB 0.727 69.539 68.868 -0.094 0.000 1.084 482 T HN 0.098 nan 8.240 nan 0.000 0.538 483 A N 2.789 125.513 122.820 -0.160 0.000 2.347 483 A HA 0.669 4.989 4.320 -0.001 0.000 0.287 483 A C 0.381 178.029 177.584 0.106 0.000 1.199 483 A CA -0.935 51.011 52.037 -0.151 0.000 0.851 483 A CB -0.479 18.122 19.000 -0.664 0.000 1.118 483 A HN 0.799 nan 8.150 nan 0.000 0.525 484 I N -0.176 120.489 120.570 0.158 0.000 2.437 484 I HA 0.536 4.705 4.170 -0.001 0.000 0.298 484 I C 0.109 176.306 176.117 0.135 0.000 0.984 484 I CA -0.682 60.693 61.300 0.125 0.000 1.214 484 I CB 1.487 39.487 38.000 0.000 0.000 1.365 484 I HN 0.668 nan 8.210 nan 0.000 0.469 485 E N 4.602 124.775 120.200 -0.044 0.000 2.289 485 E HA 0.252 4.601 4.350 -0.001 0.000 0.278 485 E C -0.144 176.244 176.600 -0.354 0.000 1.032 485 E CA -0.303 55.771 56.400 -0.544 0.000 0.854 485 E CB 1.346 30.796 29.700 -0.416 0.000 1.046 485 E HN 0.796 nan 8.360 nan 0.000 0.409 486 L N 2.897 123.928 121.223 -0.320 0.000 2.467 486 L HA 0.295 4.634 4.340 -0.001 0.000 0.213 486 L C 0.358 177.170 176.870 -0.098 0.000 1.053 486 L CA 0.142 54.909 54.840 -0.122 0.000 0.847 486 L CB 0.537 42.627 42.059 0.052 0.000 1.075 486 L HN 0.506 nan 8.230 nan 0.000 0.479 487 D N -0.582 119.740 120.400 -0.130 0.000 2.623 487 D HA 0.325 4.964 4.640 -0.001 0.000 0.241 487 D C -1.513 174.792 176.300 0.008 0.000 1.241 487 D CA -0.407 53.593 54.000 0.000 0.000 0.788 487 D CB 2.446 43.323 40.800 0.129 0.000 1.413 487 D HN -0.237 nan 8.370 nan 0.000 0.429 488 K N 2.478 122.949 120.400 0.120 0.000 2.619 488 K HA 0.472 4.791 4.320 -0.001 0.000 0.251 488 K C -1.722 174.984 176.600 0.178 0.000 0.987 488 K CA -0.587 55.735 56.287 0.057 0.000 0.844 488 K CB 0.810 33.333 32.500 0.037 0.000 1.237 488 K HN 0.371 nan 8.250 nan 0.000 0.447 489 F N 0.584 120.531 119.950 -0.006 0.000 2.741 489 F HA 0.516 5.042 4.527 -0.002 0.000 0.313 489 F C -1.615 174.173 175.800 -0.019 0.000 1.153 489 F CA -1.154 56.837 58.000 -0.016 0.000 0.931 489 F CB 1.020 40.000 39.000 -0.033 0.000 1.335 489 F HN 0.238 nan 8.300 nan 0.000 0.460 490 K N 1.064 121.514 120.400 0.085 0.000 2.138 490 K HA 0.775 5.094 4.320 -0.001 0.000 0.263 490 K C -1.242 175.340 176.600 -0.028 0.000 0.965 490 K CA -0.119 56.098 56.287 -0.116 0.000 0.868 490 K CB 1.662 33.950 32.500 -0.353 0.000 1.083 490 K HN 1.037 nan 8.250 nan 0.000 0.443 491 T N -0.476 114.014 114.554 -0.107 0.000 2.868 491 T HA 0.331 4.680 4.350 -0.001 0.000 0.306 491 T C -1.313 173.324 174.700 -0.104 0.000 1.224 491 T CA -1.104 60.964 62.100 -0.054 0.000 1.012 491 T CB 1.482 70.371 68.868 0.035 0.000 1.221 491 T HN 0.455 nan 8.240 nan 0.000 0.499 492 D N 2.303 122.628 120.400 -0.124 0.000 2.303 492 D HA 0.358 4.998 4.640 -0.001 0.000 0.236 492 D C -0.407 175.701 176.300 -0.321 0.000 1.068 492 D CA -0.501 53.416 54.000 -0.139 0.000 0.830 492 D CB 1.646 42.380 40.800 -0.109 0.000 1.109 492 D HN 0.282 nan 8.370 nan 0.000 0.496 493 L N 3.389 124.465 121.223 -0.246 0.000 2.276 493 L HA 0.214 4.553 4.340 -0.001 0.000 0.286 493 L C 0.703 177.392 176.870 -0.301 0.000 1.061 493 L CA -0.244 54.431 54.840 -0.275 0.000 0.807 493 L CB 0.403 42.357 42.059 -0.175 0.000 1.177 493 L HN 0.290 nan 8.230 nan 0.000 0.429 494 H N 2.984 122.036 119.070 -0.030 0.000 2.488 494 H HA 0.348 4.903 4.556 -0.001 0.000 0.347 494 H C -2.068 173.235 175.328 -0.042 0.000 1.174 494 H CA -2.320 53.712 56.048 -0.028 0.000 1.307 494 H CB 0.769 30.520 29.762 -0.017 0.000 1.517 494 H HN 0.285 nan 8.280 nan 0.000 0.554 495 P HA 0.062 nan 4.420 nan 0.000 0.265 495 P C 0.627 177.938 177.300 0.019 0.000 1.193 495 P CA 1.225 64.338 63.100 0.022 0.000 0.765 495 P CB 0.373 32.083 31.700 0.017 0.000 0.823 496 G N 2.354 111.148 108.800 -0.010 0.000 2.545 496 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 496 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 496 G C -0.906 173.984 174.900 -0.016 0.000 1.314 496 G CA -0.821 44.271 45.100 -0.012 0.000 0.906 496 G HN 0.534 nan 8.290 nan 0.000 0.563 497 K N 1.167 121.560 120.400 -0.012 0.000 2.448 497 K HA 0.286 4.605 4.320 -0.001 0.000 0.278 497 K C 0.142 176.742 176.600 -0.000 0.000 1.009 497 K CA 0.295 56.572 56.287 -0.015 0.000 0.995 497 K CB 0.184 32.677 32.500 -0.012 0.000 0.917 497 K HN 0.500 nan 8.250 nan 0.000 0.481 498 N N 0.911 119.603 118.700 -0.015 0.000 2.357 498 N HA 0.329 5.068 4.740 -0.001 0.000 0.284 498 N C -1.376 174.128 175.510 -0.010 0.000 1.236 498 N CA -0.614 52.434 53.050 -0.003 0.000 0.774 498 N CB 2.528 40.996 38.487 -0.031 0.000 1.534 498 N HN 0.332 nan 8.380 nan 0.000 0.478 499 T N 0.609 115.168 114.554 0.008 0.000 2.985 499 T HA 0.250 4.600 4.350 -0.001 0.000 0.315 499 T C -0.338 174.378 174.700 0.027 0.000 1.001 499 T CA -0.423 61.684 62.100 0.013 0.000 1.016 499 T CB 1.083 69.964 68.868 0.022 0.000 0.993 499 T HN 0.119 nan 8.240 nan 0.000 0.454 500 V N 4.161 124.096 119.914 0.036 0.000 2.432 500 V HA 0.391 4.510 4.120 -0.001 0.000 0.271 500 V C 0.247 176.389 176.094 0.079 0.000 1.046 500 V CA -0.591 61.752 62.300 0.072 0.000 0.945 500 V CB 1.168 33.062 31.823 0.118 0.000 0.992 500 V HN 0.634 nan 8.190 nan 0.000 0.471 501 V N 5.824 125.755 119.914 0.028 0.000 2.435 501 V HA 0.707 4.826 4.120 -0.001 0.000 0.290 501 V C -0.024 175.968 176.094 -0.170 0.000 1.030 501 V CA -0.677 61.596 62.300 -0.046 0.000 0.881 501 V CB 1.826 33.603 31.823 -0.078 0.000 0.983 501 V HN 0.913 nan 8.190 nan 0.000 0.445 502 R N 2.402 122.773 120.500 -0.214 0.000 2.604 502 R HA 0.559 4.899 4.340 -0.001 0.000 0.281 502 R C -1.274 174.819 176.300 -0.345 0.000 1.020 502 R CA -0.553 55.352 56.100 -0.324 0.000 0.899 502 R CB 1.387 31.517 30.300 -0.284 0.000 1.205 502 R HN 0.859 nan 8.270 nan 0.000 0.450 503 H N 0.687 119.697 119.070 -0.100 0.000 2.479 503 H HA 0.208 4.763 4.556 -0.002 0.000 0.335 503 H C 0.898 176.107 175.328 -0.198 0.000 1.142 503 H CA 0.276 56.239 56.048 -0.142 0.000 1.234 503 H CB 2.131 31.820 29.762 -0.123 0.000 1.503 503 H HN 0.830 nan 8.280 nan 0.000 0.510 504 S N 1.595 117.125 115.700 -0.284 0.000 2.387 504 S HA -0.259 4.210 4.470 -0.001 0.000 0.230 504 S C 2.396 176.893 174.600 -0.172 0.000 1.035 504 S CA 1.506 59.411 58.200 -0.491 0.000 1.014 504 S CB -1.000 61.517 63.200 -1.139 0.000 0.836 504 S HN 0.495 nan 8.310 nan 0.000 0.466 505 L N 1.247 122.417 121.223 -0.089 0.000 2.275 505 L HA 0.080 4.419 4.340 -0.001 0.000 0.215 505 L C 2.247 179.107 176.870 -0.016 0.000 1.119 505 L CA 2.280 57.103 54.840 -0.029 0.000 0.790 505 L CB -1.611 40.428 42.059 -0.035 0.000 0.919 505 L HN 0.367 nan 8.230 nan 0.000 0.443 506 D N -0.942 119.443 120.400 -0.026 0.000 2.349 506 D HA 0.087 4.727 4.640 -0.001 0.000 0.215 506 D C 1.277 177.554 176.300 -0.037 0.000 1.016 506 D CA 0.795 54.770 54.000 -0.041 0.000 0.870 506 D CB 0.149 40.897 40.800 -0.086 0.000 0.917 506 D HN 0.541 nan 8.370 nan 0.000 0.524 507 S N 0.744 116.434 115.700 -0.016 0.000 2.715 507 S HA -0.101 4.368 4.470 -0.001 0.000 0.318 507 S C 1.490 176.083 174.600 -0.013 0.000 1.242 507 S CA 0.242 58.442 58.200 0.001 0.000 1.044 507 S CB 0.413 63.618 63.200 0.008 0.000 0.760 507 S HN 0.255 nan 8.310 nan 0.000 0.501 508 S N 3.267 118.958 115.700 -0.015 0.000 2.603 508 S HA -0.005 4.464 4.470 -0.001 0.000 0.220 508 S C 1.410 175.952 174.600 -0.097 0.000 0.967 508 S CA 0.406 58.590 58.200 -0.027 0.000 0.920 508 S CB -0.216 62.991 63.200 0.011 0.000 0.773 508 S HN 1.126 nan 8.310 nan 0.000 0.529 509 V N -2.447 117.350 119.914 -0.195 0.000 3.565 509 V HA 0.316 4.436 4.120 -0.001 0.000 0.260 509 V C 0.644 176.652 176.094 -0.144 0.000 1.231 509 V CA 0.233 62.270 62.300 -0.439 0.000 1.100 509 V CB -0.426 30.851 31.823 -0.910 0.000 0.807 509 V HN 0.305 nan 8.190 nan 0.000 0.454 510 T N 3.220 117.761 114.554 -0.023 0.000 2.882 510 T HA 0.479 4.828 4.350 -0.001 0.000 0.287 510 T C -0.599 174.146 174.700 0.075 0.000 0.992 510 T CA -0.158 61.990 62.100 0.080 0.000 1.076 510 T CB 1.212 70.130 68.868 0.083 0.000 0.961 510 T HN 0.298 nan 8.240 nan 0.000 0.490 511 L N 4.655 125.933 121.223 0.092 0.000 2.261 511 L HA 0.309 4.648 4.340 -0.001 0.000 0.289 511 L C 1.274 178.194 176.870 0.082 0.000 1.059 511 L CA -0.007 54.883 54.840 0.084 0.000 0.816 511 L CB 0.794 42.909 42.059 0.093 0.000 1.191 511 L HN 0.853 nan 8.230 nan 0.000 0.431 512 S N 3.641 119.394 115.700 0.088 0.000 2.522 512 S HA 0.040 4.509 4.470 -0.001 0.000 0.227 512 S C 0.606 175.312 174.600 0.177 0.000 0.986 512 S CA 0.126 58.389 58.200 0.105 0.000 0.929 512 S CB -0.130 63.115 63.200 0.076 0.000 0.769 512 S HN 0.817 nan 8.310 nan 0.000 0.529 513 H N -0.032 119.065 119.070 0.046 0.000 3.123 513 H HA 0.426 4.981 4.556 -0.001 0.000 0.346 513 H C -2.093 173.271 175.328 0.060 0.000 1.138 513 H CA -0.394 55.680 56.048 0.043 0.000 1.273 513 H CB 1.751 31.535 29.762 0.038 0.000 1.926 513 H HN 0.186 nan 8.280 nan 0.000 0.524 514 Q N 5.837 125.278 119.800 -0.598 0.000 2.303 514 Q HA 0.402 4.741 4.340 -0.001 0.000 0.267 514 Q C -2.903 172.714 176.000 -0.638 0.000 1.011 514 Q CA -1.681 53.870 55.803 -0.419 0.000 0.740 514 Q CB 2.060 30.694 28.738 -0.173 0.000 1.250 514 Q HN 0.396 nan 8.270 nan 0.000 0.458 515 P HA 0.144 nan 4.420 nan 0.000 0.271 515 P C -0.493 176.644 177.300 -0.272 0.000 1.216 515 P CA -0.150 62.699 63.100 -0.418 0.000 0.771 515 P CB 0.920 32.308 31.700 -0.520 0.000 0.864 516 T N -0.477 113.978 114.554 -0.165 0.000 2.732 516 T HA 0.143 4.492 4.350 -0.001 0.000 0.287 516 T C 0.947 175.591 174.700 -0.094 0.000 0.993 516 T CA -0.086 61.962 62.100 -0.087 0.000 0.966 516 T CB 0.020 68.886 68.868 -0.002 0.000 1.047 516 T HN 0.075 nan 8.240 nan 0.000 0.527 517 F N 1.612 121.449 119.950 -0.188 0.000 2.146 517 F HA 0.023 4.549 4.527 -0.002 0.000 0.298 517 F C 2.707 178.375 175.800 -0.221 0.000 1.096 517 F CA 1.881 59.692 58.000 -0.314 0.000 1.275 517 F CB -0.369 38.177 39.000 -0.756 0.000 1.008 517 F HN 0.867 nan 8.300 nan 0.000 0.480 518 E N -1.043 119.226 120.200 0.116 0.000 2.208 518 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 518 E C 1.356 177.984 176.600 0.046 0.000 0.988 518 E CA 1.412 57.880 56.400 0.112 0.000 0.828 518 E CB -0.449 29.333 29.700 0.136 0.000 0.763 518 E HN 0.268 nan 8.360 nan 0.000 0.478 519 D N 1.357 121.758 120.400 0.001 0.000 2.117 519 D HA -0.065 4.574 4.640 -0.001 0.000 0.198 519 D C 2.115 178.372 176.300 -0.071 0.000 0.982 519 D CA 0.858 54.836 54.000 -0.036 0.000 0.828 519 D CB -0.124 40.639 40.800 -0.062 0.000 0.967 519 D HN 0.210 nan 8.370 nan 0.000 0.464 520 L N -0.111 121.049 121.223 -0.105 0.000 2.056 520 L HA -0.058 4.281 4.340 -0.001 0.000 0.207 520 L C 1.203 178.048 176.870 -0.041 0.000 1.078 520 L CA 0.592 55.361 54.840 -0.118 0.000 0.749 520 L CB -0.318 41.639 42.059 -0.169 0.000 0.901 520 L HN -0.004 nan 8.230 nan 0.000 0.433 532 E N 0.802 120.957 120.200 -0.075 0.000 2.778 532 E HA -0.307 4.042 4.350 -0.001 0.000 0.342 532 E C 0.903 177.344 176.600 -0.265 0.000 1.381 532 E CA 1.335 57.736 56.400 0.002 0.000 1.173 532 E CB -1.925 27.871 29.700 0.160 0.000 1.757 532 E HN 0.989 nan 8.360 nan 0.000 0.557 533 Y N 0.733 120.632 120.300 -0.668 0.000 2.491 533 Y HA -0.049 4.500 4.550 -0.001 0.000 0.280 533 Y C 0.821 176.253 175.900 -0.780 0.000 1.177 533 Y CA 0.384 57.741 58.100 -1.238 0.000 1.366 533 Y CB -1.027 36.957 38.460 -0.794 0.000 0.966 533 Y HN 0.206 nan 8.280 nan 0.000 0.573 534 c N 1.244 119.475 118.600 -0.615 0.000 2.466 534 c HA 0.309 4.878 4.570 -0.001 0.000 0.379 534 c C 1.742 175.673 174.090 -0.264 0.000 1.251 534 c CA 0.010 56.089 56.329 -0.417 0.000 2.263 534 c CB 1.025 43.286 42.510 -0.415 0.000 2.511 534 c HN 0.572 nan 8.230 nan 0.000 0.573 535 S N 0.037 115.557 115.700 -0.300 0.000 2.503 535 S HA -0.027 4.442 4.470 -0.001 0.000 0.217 535 S C 0.822 175.292 174.600 -0.217 0.000 0.999 535 S CA -0.052 57.920 58.200 -0.379 0.000 0.914 535 S CB -0.005 62.633 63.200 -0.936 0.000 0.782 535 S HN 0.906 nan 8.310 nan 0.000 0.520 536 c N 2.819 121.375 118.600 -0.074 0.000 2.657 536 c HA 0.559 5.128 4.570 -0.001 0.000 0.420 536 c C 0.905 175.182 174.090 0.313 0.000 1.323 536 c CA 0.786 57.250 56.329 0.224 0.000 1.894 536 c CB -1.048 41.569 42.510 0.177 0.000 2.681 536 c HN 0.639 nan 8.230 nan 0.000 0.613 537 G N 5.718 114.875 108.800 0.595 0.000 2.301 537 G HA2 0.122 4.081 3.960 -0.001 0.000 0.290 537 G HA3 0.122 4.081 3.960 -0.001 0.000 0.290 537 G C -1.008 173.982 174.900 0.150 0.000 1.669 537 G CA -0.563 44.746 45.100 0.347 0.000 0.945 537 G HN 1.048 nan 8.290 nan 0.000 0.710 538 W N 3.960 125.140 121.300 -0.199 0.000 2.210 538 W HA 0.355 5.014 4.660 -0.002 0.000 0.330 538 W C -1.798 174.650 176.519 -0.119 0.000 1.334 538 W CA -1.214 55.977 57.345 -0.256 0.000 1.227 538 W CB 1.107 30.497 29.460 -0.118 0.000 1.178 538 W HN 0.433 nan 8.180 nan 0.000 0.560 539 P HA -0.067 nan 4.420 nan 0.000 0.263 539 P C 0.493 177.620 177.300 -0.289 0.000 1.195 539 P CA 0.583 63.410 63.100 -0.456 0.000 0.762 539 P CB 1.053 32.280 31.700 -0.790 0.000 0.799 540 S N 2.819 118.491 115.700 -0.047 0.000 2.374 540 S HA -0.200 4.269 4.470 -0.001 0.000 0.227 540 S C 1.714 176.432 174.600 0.196 0.000 1.037 540 S CA 1.508 59.775 58.200 0.111 0.000 1.024 540 S CB -1.013 62.274 63.200 0.146 0.000 0.861 540 S HN 0.695 nan 8.310 nan 0.000 0.456 541 H N -0.388 118.753 119.070 0.118 0.000 2.521 541 H HA 0.113 4.668 4.556 -0.002 0.000 0.286 541 H C 1.003 176.499 175.328 0.280 0.000 1.034 541 H CA 0.621 56.785 56.048 0.192 0.000 1.278 541 H CB -0.320 29.492 29.762 0.083 0.000 1.386 541 H HN 0.291 nan 8.280 nan 0.000 0.567 542 L N 1.480 122.616 121.223 -0.143 0.000 2.848 542 L HA 0.098 4.437 4.340 -0.001 0.000 0.240 542 L C 1.779 178.863 176.870 0.357 0.000 1.232 542 L CA -0.031 54.866 54.840 0.095 0.000 1.031 542 L CB 0.014 41.992 42.059 -0.136 0.000 1.338 542 L HN 0.131 nan 8.230 nan 0.000 0.509 543 L N -0.504 120.865 121.223 0.243 0.000 2.046 543 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 543 L C 0.845 177.761 176.870 0.077 0.000 1.077 543 L CA 1.485 56.420 54.840 0.159 0.000 0.747 543 L CB 0.060 42.105 42.059 -0.023 0.000 0.896 543 L HN 0.119 nan 8.230 nan 0.000 0.432 544 V N -5.300 114.625 119.914 0.018 0.000 3.046 544 V HA 0.653 4.772 4.120 -0.001 0.000 0.316 544 V C -2.512 173.599 176.094 0.028 0.000 1.104 544 V CA -2.237 60.041 62.300 -0.036 0.000 1.006 544 V CB 0.770 32.501 31.823 -0.153 0.000 1.058 544 V HN -0.095 nan 8.190 nan 0.000 0.440 545 P HA 0.185 nan 4.420 nan 0.000 0.271 545 P C 0.548 177.877 177.300 0.048 0.000 1.233 545 P CA -0.314 62.802 63.100 0.026 0.000 0.789 545 P CB 0.600 32.280 31.700 -0.033 0.000 0.951 546 K N 1.298 121.760 120.400 0.103 0.000 2.057 546 K HA -0.046 4.273 4.320 -0.001 0.000 0.206 546 K C 1.002 177.643 176.600 0.068 0.000 1.050 546 K CA 1.636 57.934 56.287 0.018 0.000 0.935 546 K CB -0.897 31.472 32.500 -0.219 0.000 0.715 546 K HN 0.749 nan 8.250 nan 0.000 0.439 547 G N 0.989 109.854 108.800 0.109 0.000 2.642 547 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.231 547 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.231 547 G C -0.860 174.116 174.900 0.127 0.000 1.338 547 G CA 0.000 45.209 45.100 0.181 0.000 0.883 547 G HN 0.646 nan 8.290 nan 0.000 0.570 548 N N -1.039 117.753 118.700 0.154 0.000 2.571 548 N HA 0.541 5.280 4.740 -0.001 0.000 0.273 548 N C 1.807 177.430 175.510 0.188 0.000 1.340 548 N CA -0.514 52.624 53.050 0.146 0.000 0.789 548 N CB 1.859 40.400 38.487 0.090 0.000 1.514 548 N HN 1.146 nan 8.380 nan 0.000 0.499 549 I N -2.686 117.998 120.570 0.190 0.000 2.194 549 I HA -0.247 3.922 4.170 -0.001 0.000 0.246 549 I C 2.464 178.653 176.117 0.120 0.000 1.093 549 I CA 2.079 63.478 61.300 0.164 0.000 1.355 549 I CB -0.834 37.248 38.000 0.137 0.000 1.046 549 I HN 0.629 nan 8.210 nan 0.000 0.413 550 K N 1.892 122.350 120.400 0.096 0.000 2.097 550 K HA 0.272 4.591 4.320 -0.001 0.000 0.206 550 K C 1.342 177.991 176.600 0.082 0.000 1.049 550 K CA 1.384 57.716 56.287 0.074 0.000 0.933 550 K CB -1.415 31.116 32.500 0.052 0.000 0.717 550 K HN 1.102 nan 8.250 nan 0.000 0.442 551 G N -0.302 108.557 108.800 0.098 0.000 3.435 551 G HA2 0.051 4.010 3.960 -0.001 0.000 0.683 551 G HA3 0.051 4.010 3.960 -0.001 0.000 0.683 551 G C -0.489 174.471 174.900 0.099 0.000 1.189 551 G CA -0.141 45.020 45.100 0.100 0.000 1.069 551 G HN 0.562 nan 8.290 nan 0.000 0.508 552 M N 2.119 121.804 119.600 0.141 0.000 2.180 552 M HA 0.339 4.818 4.480 -0.001 0.000 0.358 552 M C 0.661 177.051 176.300 0.151 0.000 1.233 552 M CA -0.288 55.089 55.300 0.129 0.000 1.114 552 M CB 0.419 33.131 32.600 0.187 0.000 1.594 552 M HN 0.558 nan 8.290 nan 0.000 0.467 553 E N 3.914 124.127 120.200 0.021 0.000 2.290 553 E HA 0.172 4.522 4.350 -0.001 0.000 0.277 553 E C -1.751 174.717 176.600 -0.220 0.000 1.035 553 E CA 0.211 56.602 56.400 -0.015 0.000 0.873 553 E CB 0.791 30.493 29.700 0.003 0.000 1.029 553 E HN 0.489 nan 8.360 nan 0.000 0.419 554 Y N 0.098 120.319 120.300 -0.131 0.000 2.545 554 Y HA 0.232 4.781 4.550 -0.002 0.000 0.348 554 Y C -0.330 175.494 175.900 -0.126 0.000 1.002 554 Y CA -0.843 57.168 58.100 -0.148 0.000 1.039 554 Y CB 1.616 40.042 38.460 -0.056 0.000 1.271 554 Y HN 0.507 nan 8.280 nan 0.000 0.467 555 H N 2.230 121.388 119.070 0.146 0.000 2.668 555 H HA 0.345 4.900 4.556 -0.002 0.000 0.303 555 H C -0.986 174.465 175.328 0.206 0.000 1.074 555 H CA -0.600 55.523 56.048 0.126 0.000 1.406 555 H CB 1.059 30.872 29.762 0.085 0.000 1.442 555 H HN 0.296 nan 8.280 nan 0.000 0.482 556 L N 5.828 127.250 121.223 0.330 0.000 2.272 556 L HA 0.246 4.585 4.340 -0.001 0.000 0.284 556 L C -1.323 175.760 176.870 0.355 0.000 1.045 556 L CA -0.385 54.640 54.840 0.309 0.000 0.842 556 L CB -0.450 41.757 42.059 0.247 0.000 1.224 556 L HN 0.453 nan 8.230 nan 0.000 0.430 557 F N 5.508 125.616 119.950 0.262 0.000 2.404 557 F HA 0.675 5.201 4.527 -0.001 0.000 0.345 557 F C -0.664 175.296 175.800 0.266 0.000 1.110 557 F CA -0.300 57.866 58.000 0.277 0.000 1.130 557 F CB 1.118 40.346 39.000 0.380 0.000 1.129 557 F HN 0.186 nan 8.300 nan 0.000 0.500 558 V N 7.895 127.578 119.914 -0.385 0.000 2.638 558 V HA 0.483 4.602 4.120 -0.001 0.000 0.306 558 V C -0.608 175.173 176.094 -0.521 0.000 1.052 558 V CA -0.813 61.334 62.300 -0.256 0.000 0.885 558 V CB 1.833 33.603 31.823 -0.087 0.000 0.999 558 V HN 0.907 nan 8.190 nan 0.000 0.424 559 M N 5.149 124.591 119.600 -0.263 0.000 2.433 559 M HA 0.704 5.183 4.480 -0.001 0.000 0.290 559 M C -2.521 173.759 176.300 -0.033 0.000 1.173 559 M CA -0.644 54.552 55.300 -0.173 0.000 0.905 559 M CB 2.160 34.739 32.600 -0.035 0.000 1.692 559 M HN 0.525 nan 8.290 nan 0.000 0.462 560 L N 3.682 124.908 121.223 0.006 0.000 2.333 560 L HA 0.689 5.028 4.340 -0.001 0.000 0.280 560 L C -0.055 176.951 176.870 0.226 0.000 1.004 560 L CA -0.126 54.765 54.840 0.086 0.000 0.820 560 L CB 2.127 44.232 42.059 0.076 0.000 1.247 560 L HN 0.804 nan 8.230 nan 0.000 0.416 561 T N -2.387 112.252 114.554 0.141 0.000 2.942 561 T HA 0.413 4.762 4.350 -0.001 0.000 0.289 561 T C -0.460 174.072 174.700 -0.281 0.000 1.044 561 T CA -0.911 61.160 62.100 -0.050 0.000 1.023 561 T CB 1.691 70.514 68.868 -0.075 0.000 1.123 561 T HN 0.375 nan 8.240 nan 0.000 0.512 562 D N 0.484 120.377 120.400 -0.845 0.000 2.342 562 D HA 0.032 4.671 4.640 -0.001 0.000 0.260 562 D C 0.387 176.556 176.300 -0.219 0.000 1.278 562 D CA -0.502 53.010 54.000 -0.813 0.000 0.910 562 D CB 0.354 40.572 40.800 -0.970 0.000 1.079 562 D HN 0.716 nan 8.370 nan 0.000 0.496 563 W N 4.410 125.619 121.300 -0.151 0.000 2.350 563 W HA -0.159 4.500 4.660 -0.002 0.000 0.289 563 W C 1.335 177.823 176.519 -0.051 0.000 1.215 563 W CA 0.896 58.203 57.345 -0.063 0.000 1.236 563 W CB 0.223 29.699 29.460 0.027 0.000 1.130 563 W HN 0.410 nan 8.180 nan 0.000 0.541 564 D N -0.057 120.342 120.400 -0.002 0.000 2.309 564 D HA -0.141 4.499 4.640 -0.001 0.000 0.212 564 D C 1.645 177.777 176.300 -0.279 0.000 0.968 564 D CA 1.290 55.190 54.000 -0.167 0.000 0.882 564 D CB -0.084 40.736 40.800 0.034 0.000 0.918 564 D HN 0.361 nan 8.370 nan 0.000 0.503 565 K N -0.069 120.168 120.400 -0.272 0.000 2.308 565 K HA 0.016 4.335 4.320 -0.001 0.000 0.197 565 K C 1.114 177.537 176.600 -0.295 0.000 1.049 565 K CA 0.279 56.410 56.287 -0.260 0.000 0.991 565 K CB 0.645 32.998 32.500 -0.245 0.000 0.836 565 K HN -0.063 nan 8.250 nan 0.000 0.500 566 D N 1.822 122.018 120.400 -0.340 0.000 2.213 566 D HA -0.075 4.565 4.640 -0.001 0.000 0.205 566 D C 0.300 176.378 176.300 -0.370 0.000 0.961 566 D CA 0.640 54.455 54.000 -0.309 0.000 0.853 566 D CB 0.017 40.685 40.800 -0.220 0.000 0.967 566 D HN 0.243 nan 8.370 nan 0.000 0.496 567 K N 1.190 121.189 120.400 -0.667 0.000 2.489 567 K HA 0.213 4.532 4.320 -0.001 0.000 0.278 567 K C -0.073 176.314 176.600 -0.355 0.000 1.000 567 K CA 0.067 55.931 56.287 -0.706 0.000 1.012 567 K CB 1.093 32.776 32.500 -1.361 0.000 0.903 567 K HN -0.232 nan 8.250 nan 0.000 0.485 575 A N 1.041 123.797 122.820 -0.107 0.000 2.269 575 A HA 0.723 5.042 4.320 -0.001 0.000 0.327 575 A C 0.891 178.353 177.584 -0.202 0.000 1.112 575 A CA 0.162 52.124 52.037 -0.125 0.000 0.865 575 A CB 0.912 19.865 19.000 -0.078 0.000 1.227 575 A HN 2.560 nan 8.150 nan 0.000 0.498 576 c N -0.215 118.204 118.600 -0.300 0.000 3.349 576 c HA -0.099 4.470 4.570 -0.001 0.000 0.275 576 c C 1.024 175.022 174.090 -0.153 0.000 1.322 576 c CA 0.551 56.702 56.329 -0.296 0.000 2.261 576 c CB -3.093 39.167 42.510 -0.416 0.000 1.446 576 c HN 0.669 nan 8.230 nan 0.000 0.533 577 V N 0.071 119.920 119.914 -0.109 0.000 3.176 577 V HA 0.064 4.183 4.120 -0.001 0.000 0.332 577 V C 1.684 177.756 176.094 -0.037 0.000 1.414 577 V CA 1.087 63.348 62.300 -0.065 0.000 1.133 577 V CB 0.731 32.509 31.823 -0.076 0.000 1.088 577 V HN 0.709 nan 8.190 nan 0.000 0.473 578 D N 2.325 122.704 120.400 -0.035 0.000 2.178 578 D HA -0.056 4.583 4.640 -0.001 0.000 0.202 578 D C 1.323 177.632 176.300 0.014 0.000 0.974 578 D CA 1.536 55.531 54.000 -0.007 0.000 0.841 578 D CB 0.359 41.158 40.800 -0.001 0.000 0.953 578 D HN 0.448 nan 8.370 nan 0.000 0.478 579 A N -0.266 122.575 122.820 0.035 0.000 2.959 579 A HA 0.409 4.728 4.320 -0.001 0.000 0.280 579 A C 1.577 179.223 177.584 0.103 0.000 0.953 579 A CA -0.127 51.950 52.037 0.067 0.000 1.047 579 A CB -0.054 19.028 19.000 0.137 0.000 1.147 579 A HN 0.031 nan 8.150 nan 0.000 0.489 580 V N -0.635 119.307 119.914 0.047 0.000 2.278 580 V HA -0.291 3.828 4.120 -0.001 0.000 0.251 580 V C 2.428 178.599 176.094 0.129 0.000 1.062 580 V CA 2.746 65.067 62.300 0.035 0.000 1.038 580 V CB -1.557 30.215 31.823 -0.085 0.000 0.646 580 V HN 0.533 nan 8.190 nan 0.000 0.447 581 S N -0.750 115.012 115.700 0.103 0.000 2.380 581 S HA -0.224 4.246 4.470 -0.001 0.000 0.229 581 S C 1.874 176.828 174.600 0.590 0.000 1.043 581 S CA 2.390 60.740 58.200 0.251 0.000 1.038 581 S CB -0.470 62.726 63.200 -0.008 0.000 0.872 581 S HN 0.681 nan 8.310 nan 0.000 0.456 582 Y N -0.943 119.552 120.300 0.325 0.000 2.524 582 Y HA 0.271 4.821 4.550 -0.001 0.000 0.270 582 Y C 2.205 178.444 175.900 0.566 0.000 1.094 582 Y CA -1.212 57.115 58.100 0.380 0.000 1.276 582 Y CB -0.658 37.963 38.460 0.269 0.000 1.130 582 Y HN 0.295 nan 8.280 nan 0.000 0.536 583 c N -0.959 118.018 118.600 0.628 0.000 3.065 583 c HA 0.626 5.196 4.570 -0.001 0.000 0.285 583 c C 1.507 175.868 174.090 0.452 0.000 1.257 583 c CA 0.183 56.831 56.329 0.533 0.000 1.691 583 c CB -0.598 42.141 42.510 0.381 0.000 2.089 583 c HN 0.725 nan 8.230 nan 0.000 0.630 584 G N 1.179 110.231 108.800 0.419 0.000 2.698 584 G HA2 0.219 4.178 3.960 -0.001 0.000 0.233 584 G HA3 0.219 4.178 3.960 -0.001 0.000 0.233 584 G C -0.392 174.591 174.900 0.138 0.000 1.352 584 G CA -0.167 45.136 45.100 0.339 0.000 0.879 584 G HN 1.113 nan 8.290 nan 0.000 0.567 585 A N -0.471 122.417 122.820 0.114 0.000 2.320 585 A HA 0.843 5.162 4.320 -0.001 0.000 0.334 585 A C 0.461 178.056 177.584 0.019 0.000 1.147 585 A CA 0.344 52.404 52.037 0.039 0.000 0.820 585 A CB 1.404 20.444 19.000 0.067 0.000 1.218 585 A HN 1.699 nan 8.150 nan 0.000 0.482 586 R N 1.305 121.768 120.500 -0.063 0.000 2.404 586 R HA 0.216 4.555 4.340 -0.001 0.000 0.315 586 R C -0.217 176.080 176.300 -0.005 0.000 1.032 586 R CA 0.957 56.997 56.100 -0.100 0.000 0.992 586 R CB -0.661 29.530 30.300 -0.182 0.000 0.959 586 R HN 0.839 nan 8.270 nan 0.000 0.428 587 D N 2.114 122.510 120.400 -0.006 0.000 2.704 587 D HA -0.278 4.362 4.640 -0.001 0.000 0.232 587 D C -1.514 174.868 176.300 0.136 0.000 1.183 587 D CA 1.647 55.680 54.000 0.055 0.000 0.647 587 D CB -0.894 39.952 40.800 0.077 0.000 1.013 587 D HN 0.703 nan 8.370 nan 0.000 0.415 588 H N -0.264 118.810 119.070 0.006 0.000 3.068 588 H HA 0.260 4.815 4.556 -0.002 0.000 0.342 588 H C -0.501 174.850 175.328 0.039 0.000 1.284 588 H CA -0.872 55.188 56.048 0.020 0.000 1.181 588 H CB 1.054 30.820 29.762 0.007 0.000 1.898 588 H HN -0.016 nan 8.280 nan 0.000 0.540 589 K N 1.819 121.963 120.400 -0.427 0.000 2.336 589 K HA -0.052 4.267 4.320 -0.001 0.000 0.262 589 K C -0.456 176.183 176.600 0.065 0.000 0.992 589 K CA -0.080 56.111 56.287 -0.159 0.000 0.927 589 K CB 0.464 32.831 32.500 -0.222 0.000 0.956 589 K HN 0.323 nan 8.250 nan 0.000 0.495 590 Y N 4.384 124.699 120.300 0.024 0.000 2.677 590 Y HA -0.008 4.541 4.550 -0.001 0.000 0.335 590 Y C -1.442 174.500 175.900 0.069 0.000 1.162 590 Y CA -1.595 56.550 58.100 0.074 0.000 1.483 590 Y CB 0.509 39.000 38.460 0.051 0.000 1.209 590 Y HN 0.435 nan 8.280 nan 0.000 0.528 591 P HA -0.071 nan 4.420 nan 0.000 0.288 591 P C -0.796 176.460 177.300 -0.073 0.000 1.448 591 P CA 0.801 63.879 63.100 -0.038 0.000 0.764 591 P CB 0.093 31.776 31.700 -0.029 0.000 1.472 592 D N -0.212 120.180 120.400 -0.014 0.000 2.936 592 D HA 0.170 4.809 4.640 -0.001 0.000 0.238 592 D C 0.516 176.859 176.300 0.072 0.000 1.248 592 D CA -0.576 53.440 54.000 0.028 0.000 0.903 592 D CB 1.835 42.692 40.800 0.094 0.000 1.544 592 D HN -0.308 nan 8.370 nan 0.000 0.543 593 K N 1.470 121.837 120.400 -0.056 0.000 2.305 593 K HA 0.098 4.417 4.320 -0.001 0.000 0.199 593 K C 0.591 177.119 176.600 -0.120 0.000 1.047 593 K CA 0.291 56.531 56.287 -0.079 0.000 0.976 593 K CB 0.350 32.769 32.500 -0.135 0.000 0.765 593 K HN 0.192 nan 8.250 nan 0.000 0.474 594 K N 1.625 121.909 120.400 -0.192 0.000 2.258 594 K HA 0.118 4.437 4.320 -0.001 0.000 0.264 594 K C -2.536 173.986 176.600 -0.129 0.000 1.007 594 K CA -1.786 54.304 56.287 -0.328 0.000 0.941 594 K CB 0.260 32.383 32.500 -0.628 0.000 0.966 594 K HN -0.110 nan 8.250 nan 0.000 0.480 595 P HA 0.057 nan 4.420 nan 0.000 0.268 595 P C -0.271 177.039 177.300 0.016 0.000 1.204 595 P CA 0.228 63.348 63.100 0.032 0.000 0.768 595 P CB 0.312 32.103 31.700 0.152 0.000 0.842 596 M N 2.733 122.262 119.600 -0.118 0.000 2.390 596 M HA 0.185 4.664 4.480 -0.001 0.000 0.353 596 M C 1.330 177.300 176.300 -0.550 0.000 1.623 596 M CA 1.177 56.224 55.300 -0.421 0.000 1.065 596 M CB -0.830 31.405 32.600 -0.607 0.000 2.025 596 M HN 0.786 nan 8.290 nan 0.000 0.461 597 G N 3.226 111.785 108.800 -0.401 0.000 2.192 597 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.193 597 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.193 597 G C -0.175 174.806 174.900 0.135 0.000 0.999 597 G CA -0.808 44.331 45.100 0.064 0.000 0.659 597 G HN 0.646 nan 8.290 nan 0.000 0.503 598 F N 3.322 123.254 119.950 -0.031 0.000 2.563 598 F HA 0.473 5.000 4.527 -0.002 0.000 0.363 598 F C -0.883 174.722 175.800 -0.326 0.000 1.123 598 F CA -0.738 57.175 58.000 -0.145 0.000 1.307 598 F CB 1.059 39.987 39.000 -0.120 0.000 1.115 598 F HN -0.027 nan 8.300 nan 0.000 0.592 599 P HA 0.084 nan 4.420 nan 0.000 0.243 599 P C -0.151 176.577 177.300 -0.953 0.000 1.672 599 P CA 0.375 62.555 63.100 -1.534 0.000 1.000 599 P CB -0.397 30.404 31.700 -1.498 0.000 1.562 600 F N 0.794 120.513 119.950 -0.386 0.000 2.678 600 F HA 0.073 4.600 4.527 -0.001 0.000 0.305 600 F C 1.902 177.638 175.800 -0.107 0.000 1.090 600 F CA -0.176 57.639 58.000 -0.308 0.000 1.272 600 F CB -0.227 38.519 39.000 -0.424 0.000 1.060 600 F HN -0.019 nan 8.300 nan 0.000 0.576 601 D N 0.262 120.739 120.400 0.129 0.000 2.224 601 D HA -0.086 4.553 4.640 -0.001 0.000 0.205 601 D C 0.797 177.107 176.300 0.017 0.000 0.965 601 D CA 0.588 54.681 54.000 0.156 0.000 0.852 601 D CB 0.044 40.970 40.800 0.210 0.000 0.947 601 D HN 0.214 nan 8.370 nan 0.000 0.494 602 R N 0.394 120.862 120.500 -0.053 0.000 2.758 602 R HA 0.494 4.833 4.340 -0.001 0.000 0.265 602 R C -2.526 173.634 176.300 -0.233 0.000 1.016 602 R CA -1.976 53.971 56.100 -0.256 0.000 1.040 602 R CB 1.198 31.144 30.300 -0.589 0.000 1.152 602 R HN -0.058 nan 8.270 nan 0.000 0.503 603 P HA 0.017 nan 4.420 nan 0.000 0.266 603 P C -0.786 176.356 177.300 -0.263 0.000 1.195 603 P CA 0.494 63.468 63.100 -0.209 0.000 0.768 603 P CB 0.455 32.058 31.700 -0.162 0.000 0.838 604 I N 3.518 123.969 120.570 -0.198 0.000 2.382 604 I HA 0.162 4.331 4.170 -0.001 0.000 0.285 604 I C 0.985 177.094 176.117 -0.014 0.000 1.007 604 I CA -0.608 60.545 61.300 -0.244 0.000 1.142 604 I CB 1.226 38.944 38.000 -0.470 0.000 1.289 604 I HN 0.430 nan 8.210 nan 0.000 0.453 605 H N 3.274 122.300 119.070 -0.072 0.000 2.556 605 H HA 0.087 4.642 4.556 -0.002 0.000 0.268 605 H C 0.363 175.668 175.328 -0.037 0.000 0.996 605 H CA 0.127 56.147 56.048 -0.048 0.000 1.157 605 H CB -0.282 29.466 29.762 -0.023 0.000 1.355 605 H HN 0.400 nan 8.280 nan 0.000 0.597 606 T N -0.602 113.997 114.554 0.075 0.000 2.928 606 T HA 0.087 4.436 4.350 -0.001 0.000 0.284 606 T C 1.459 176.124 174.700 -0.058 0.000 1.008 606 T CA -0.639 61.483 62.100 0.037 0.000 1.057 606 T CB 2.487 71.415 68.868 0.100 0.000 1.018 606 T HN 0.312 nan 8.240 nan 0.000 0.493 607 E N 0.394 120.511 120.200 -0.137 0.000 2.051 607 E HA -0.076 4.273 4.350 -0.001 0.000 0.189 607 E C 0.010 176.351 176.600 -0.431 0.000 0.979 607 E CA 0.692 56.887 56.400 -0.342 0.000 0.803 607 E CB 0.232 29.612 29.700 -0.533 0.000 0.761 607 E HN 0.617 nan 8.360 nan 0.000 0.451 608 H N -0.191 118.884 119.070 0.008 0.000 2.529 608 H HA 0.149 4.705 4.556 -0.001 0.000 0.348 608 H C 1.363 176.697 175.328 0.010 0.000 1.152 608 H CA -0.191 55.855 56.048 -0.002 0.000 1.202 608 H CB 1.658 31.424 29.762 0.007 0.000 1.562 608 H HN 0.129 nan 8.280 nan 0.000 0.515 609 I N -0.847 119.774 120.570 0.085 0.000 2.493 609 I HA -0.152 4.017 4.170 -0.001 0.000 0.254 609 I C 1.627 177.842 176.117 0.163 0.000 1.160 609 I CA 0.716 62.074 61.300 0.097 0.000 1.445 609 I CB -0.369 37.617 38.000 -0.025 0.000 1.086 609 I HN 0.189 nan 8.210 nan 0.000 0.433 610 S N 1.235 116.987 115.700 0.086 0.000 2.399 610 S HA -0.146 4.323 4.470 -0.001 0.000 0.231 610 S C 1.378 176.030 174.600 0.085 0.000 1.022 610 S CA 1.517 59.745 58.200 0.046 0.000 0.983 610 S CB -0.375 62.820 63.200 -0.009 0.000 0.803 610 S HN 0.558 nan 8.310 nan 0.000 0.480 611 D N -0.099 120.388 120.400 0.145 0.000 2.340 611 D HA 0.095 4.734 4.640 -0.001 0.000 0.220 611 D C 1.008 177.422 176.300 0.190 0.000 1.039 611 D CA 0.232 54.317 54.000 0.142 0.000 0.866 611 D CB 0.017 40.912 40.800 0.158 0.000 0.913 611 D HN 0.428 nan 8.370 nan 0.000 0.523 612 F N 1.140 121.119 119.950 0.048 0.000 2.656 612 F HA 0.201 4.728 4.527 -0.001 0.000 0.291 612 F C 0.568 176.404 175.800 0.059 0.000 1.122 612 F CA -0.158 57.869 58.000 0.046 0.000 1.427 612 F CB 0.151 39.169 39.000 0.030 0.000 1.125 612 F HN -0.275 nan 8.300 nan 0.000 0.583 613 L N 2.570 123.782 121.223 -0.018 0.000 2.499 613 L HA 0.144 4.483 4.340 -0.001 0.000 0.273 613 L C 0.789 177.583 176.870 -0.127 0.000 1.195 613 L CA -0.015 54.760 54.840 -0.108 0.000 0.882 613 L CB 0.217 42.264 42.059 -0.020 0.000 1.133 613 L HN 0.213 nan 8.230 nan 0.000 0.483 614 T N -1.323 113.128 114.554 -0.172 0.000 2.923 614 T HA 0.220 4.569 4.350 -0.001 0.000 0.281 614 T C 0.864 175.540 174.700 -0.041 0.000 0.995 614 T CA -0.764 61.285 62.100 -0.084 0.000 0.985 614 T CB 1.073 69.824 68.868 -0.195 0.000 1.114 614 T HN 0.521 nan 8.240 nan 0.000 0.548 615 N N 1.170 119.873 118.700 0.005 0.000 2.205 615 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 615 N C 1.450 176.950 175.510 -0.017 0.000 1.015 615 N CA 1.122 54.177 53.050 0.008 0.000 0.862 615 N CB -0.219 38.278 38.487 0.016 0.000 0.986 615 N HN 0.706 nan 8.380 nan 0.000 0.429 616 N N 0.414 119.090 118.700 -0.040 0.000 2.362 616 N HA -0.001 4.739 4.740 -0.001 0.000 0.204 616 N C -0.329 175.137 175.510 -0.072 0.000 1.166 616 N CA 0.261 53.285 53.050 -0.043 0.000 0.831 616 N CB 0.248 38.749 38.487 0.023 0.000 1.008 616 N HN 0.250 nan 8.380 nan 0.000 0.472 617 M N 0.132 119.677 119.600 -0.091 0.000 2.662 617 M HA 0.512 4.991 4.480 -0.001 0.000 0.310 617 M C -1.678 174.590 176.300 -0.054 0.000 1.204 617 M CA -0.861 54.320 55.300 -0.198 0.000 0.891 617 M CB 2.484 34.957 32.600 -0.212 0.000 1.732 617 M HN -0.053 nan 8.290 nan 0.000 0.467 618 F N 1.576 121.316 119.950 -0.350 0.000 2.669 618 F HA 0.558 5.084 4.527 -0.001 0.000 0.315 618 F C -2.071 173.639 175.800 -0.151 0.000 1.109 618 F CA -0.599 57.292 58.000 -0.182 0.000 1.028 618 F CB 1.259 40.183 39.000 -0.128 0.000 1.287 618 F HN 0.421 nan 8.300 nan 0.000 0.452 619 I N 4.852 125.157 120.570 -0.442 0.000 2.433 619 I HA 0.430 4.599 4.170 -0.001 0.000 0.292 619 I C -1.055 174.981 176.117 -0.135 0.000 1.001 619 I CA -0.983 60.248 61.300 -0.114 0.000 1.119 619 I CB 2.083 40.056 38.000 -0.045 0.000 1.289 619 I HN 0.402 nan 8.210 nan 0.000 0.438 620 K N 4.647 125.143 120.400 0.159 0.000 2.376 620 K HA 0.317 4.636 4.320 -0.001 0.000 0.257 620 K C -1.116 175.587 176.600 0.171 0.000 0.939 620 K CA -0.500 55.910 56.287 0.206 0.000 0.809 620 K CB 1.164 33.841 32.500 0.295 0.000 1.121 620 K HN 0.320 nan 8.250 nan 0.000 0.425 621 D N 5.152 125.629 120.400 0.128 0.000 2.352 621 D HA 0.171 4.810 4.640 -0.001 0.000 0.245 621 D C 0.268 176.614 176.300 0.077 0.000 1.224 621 D CA 0.065 54.125 54.000 0.099 0.000 0.879 621 D CB 0.228 41.068 40.800 0.067 0.000 1.057 621 D HN 0.600 nan 8.370 nan 0.000 0.491 622 I N -1.260 119.356 120.570 0.077 0.000 3.217 622 I HA 0.609 4.778 4.170 -0.001 0.000 0.308 622 I C -0.430 175.720 176.117 0.056 0.000 1.091 622 I CA -0.915 60.409 61.300 0.040 0.000 1.013 622 I CB 1.869 39.868 38.000 -0.000 0.000 1.250 622 I HN -0.140 nan 8.210 nan 0.000 0.496 623 K N 1.924 122.334 120.400 0.016 0.000 2.502 623 K HA 0.636 4.955 4.320 -0.001 0.000 0.257 623 K C -1.567 175.027 176.600 -0.011 0.000 0.938 623 K CA -0.578 55.740 56.287 0.052 0.000 0.819 623 K CB 2.819 35.339 32.500 0.034 0.000 1.333 623 K HN 0.522 nan 8.250 nan 0.000 0.434 624 I N 2.653 123.258 120.570 0.059 0.000 2.389 624 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 624 I C -0.547 175.621 176.117 0.085 0.000 0.999 624 I CA -0.807 60.491 61.300 -0.003 0.000 1.129 624 I CB 1.500 39.454 38.000 -0.077 0.000 1.288 624 I HN 0.275 nan 8.210 nan 0.000 0.444 625 K N 5.952 126.401 120.400 0.081 0.000 2.292 625 K HA 0.440 4.759 4.320 -0.001 0.000 0.257 625 K C -1.077 175.698 176.600 0.291 0.000 0.940 625 K CA -0.741 55.660 56.287 0.189 0.000 0.811 625 K CB 2.747 35.371 32.500 0.206 0.000 1.120 625 K HN 0.329 nan 8.250 nan 0.000 0.428 626 F N 1.629 121.654 119.950 0.124 0.000 2.385 626 F HA 0.297 4.824 4.527 -0.001 0.000 0.336 626 F C 0.258 176.138 175.800 0.133 0.000 1.100 626 F CA -0.040 58.027 58.000 0.113 0.000 1.116 626 F CB 0.631 39.656 39.000 0.042 0.000 1.166 626 F HN 0.680 nan 8.300 nan 0.000 0.511 627 H N 3.134 121.778 119.070 -0.711 0.000 2.595 627 H HA 0.683 5.238 4.556 -0.001 0.000 0.313 627 H C 0.213 175.033 175.328 -0.847 0.000 1.023 627 H CA -0.506 55.233 56.048 -0.515 0.000 1.218 627 H CB -0.011 29.607 29.762 -0.240 0.000 1.403 627 H HN 1.060 nan 8.280 nan 0.000 0.477 628 E N 0.000 119.919 120.200 -0.469 0.000 2.725 628 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 628 E CA 0.000 56.277 56.400 -0.205 0.000 0.976 628 E CB 0.000 29.713 29.700 0.021 0.000 0.812 628 E HN 0.000 nan 8.360 nan 0.000 0.440