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 3cr8_1_A DATA FIRST_RESID 3 DATA SEQUENCE NQLIEPYGGT LVNLIDPEKR EALKHEALSL PSLDLDWQQQ CELEMLMTGA DATA SEQUENCE YSPLTGFMTR AQCARVESAQ QLDDGSFWPS PITLTSRDRA LADRRPGERL DATA SEQUENCE ALRDGEGYML AILTLSDVWK DGERWHLAGE VEGAALPPHP DFVSLRATPA DATA SEQUENCE ELRALFVRRG WRRIIAWQAR QPMHRAQYEF CLKSAIENEA NLLLHPQVGG DATA SEQUENCE DITEAPAYFG LVRSFLAIRD RFPAATTQLS LLPAPPPEAS GRALLLRAIV DATA SEQUENCE ARNFGCSLLI AXXXXXXXXX XXXXXXXXXX XXXDPSVAER AEKIGVRLIA DATA SEQUENCE YPRMVYVEDR AEHLPEAEAP QGARLLTLSG EEFQRRMRAG LKIPEWYSFP DATA SEQUENCE EVLAELHRQT PPRERQGFTV FFTGLSGAGK STLARALAAR LMEMGGRCVT DATA SEQUENCE LLDGDIVRRH LSSELGFSKA HRDVNVRRIG FVASEITKNR GIAICAPIAP DATA SEQUENCE YRQTRRDVRA MIEAVGGFVE IHVATXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXDPYEVP ETPELAIDTT GLAIDEAVQQ ILLKLEHEGY LRLE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 0.000 0.000 1.280 3 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 3 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 4 Q N -0.943 118.860 119.800 0.006 0.000 2.854 4 Q HA 0.469 4.809 4.340 0.000 0.000 0.331 4 Q C -1.527 174.490 176.000 0.028 0.000 0.859 4 Q CA -0.524 55.291 55.803 0.020 0.000 0.787 4 Q CB 1.748 30.502 28.738 0.026 0.000 1.410 4 Q HN 0.626 nan 8.270 nan 0.000 0.510 5 L N 2.783 124.034 121.223 0.047 0.000 2.312 5 L HA 0.333 4.673 4.340 0.000 0.000 0.287 5 L C 0.396 177.309 176.870 0.070 0.000 1.091 5 L CA -0.265 54.614 54.840 0.066 0.000 0.846 5 L CB 0.106 42.223 42.059 0.097 0.000 1.219 5 L HN 0.634 nan 8.230 nan 0.000 0.439 6 I N 3.828 124.438 120.570 0.066 0.000 2.906 6 I HA -0.094 4.076 4.170 0.000 0.000 0.301 6 I C 0.911 177.084 176.117 0.093 0.000 1.221 6 I CA 0.227 61.572 61.300 0.074 0.000 1.435 6 I CB 0.749 38.793 38.000 0.074 0.000 1.345 6 I HN 0.774 nan 8.210 nan 0.000 0.558 7 E N 8.678 128.931 120.200 0.089 0.000 2.369 7 E HA 0.424 4.774 4.350 0.000 0.000 0.255 7 E C -2.578 174.090 176.600 0.114 0.000 1.172 7 E CA -1.654 54.799 56.400 0.089 0.000 0.932 7 E CB -0.405 29.338 29.700 0.072 0.000 1.040 7 E HN 0.567 nan 8.360 nan 0.000 0.454 8 P HA 0.083 nan 4.420 nan 0.000 0.270 8 P C -0.612 176.810 177.300 0.202 0.000 1.223 8 P CA -0.285 62.896 63.100 0.135 0.000 0.785 8 P CB 0.120 31.873 31.700 0.089 0.000 0.923 9 Y N 1.247 121.608 120.300 0.102 0.000 2.457 9 Y HA 0.287 4.837 4.550 0.000 0.000 0.341 9 Y C 1.853 177.827 175.900 0.123 0.000 1.240 9 Y CA 1.526 59.704 58.100 0.130 0.000 1.437 9 Y CB -0.310 38.260 38.460 0.183 0.000 1.328 9 Y HN 0.780 nan 8.280 nan 0.000 0.588 10 G N 1.865 110.429 108.800 -0.393 0.000 2.377 10 G HA2 -0.216 3.744 3.960 0.000 0.000 0.250 10 G HA3 -0.216 3.744 3.960 0.000 0.000 0.250 10 G C 1.098 175.938 174.900 -0.100 0.000 1.039 10 G CA 1.021 45.947 45.100 -0.290 0.000 0.625 10 G HN 2.109 nan 8.290 nan 0.000 0.526 11 G N -2.348 106.441 108.800 -0.019 0.000 2.380 11 G HA2 0.343 4.303 3.960 0.000 0.000 0.197 11 G HA3 0.343 4.303 3.960 0.000 0.000 0.197 11 G C 0.660 175.573 174.900 0.021 0.000 1.001 11 G CA 1.405 46.511 45.100 0.010 0.000 0.668 11 G HN 2.644 nan 8.290 nan 0.000 0.483 12 T N -0.494 114.070 114.554 0.016 0.000 2.956 12 T HA 0.598 4.948 4.350 0.000 0.000 0.312 12 T C -0.676 174.034 174.700 0.017 0.000 1.151 12 T CA -0.544 61.565 62.100 0.015 0.000 1.024 12 T CB 1.668 70.537 68.868 0.002 0.000 1.140 12 T HN 0.678 nan 8.240 nan 0.000 0.473 13 L N 5.065 126.294 121.223 0.011 0.000 2.385 13 L HA 0.388 4.728 4.340 0.000 0.000 0.281 13 L C 0.204 177.065 176.870 -0.015 0.000 1.106 13 L CA -0.470 54.370 54.840 -0.001 0.000 0.856 13 L CB 0.676 42.725 42.059 -0.018 0.000 1.186 13 L HN 0.654 nan 8.230 nan 0.000 0.453 14 V N 5.026 124.933 119.914 -0.013 0.000 2.872 14 V HA 0.013 4.133 4.120 0.000 0.000 0.307 14 V C 0.457 176.527 176.094 -0.040 0.000 1.072 14 V CA 0.067 62.352 62.300 -0.025 0.000 1.148 14 V CB 1.020 32.829 31.823 -0.022 0.000 0.954 14 V HN 0.775 nan 8.190 nan 0.000 0.490 15 N N 3.440 122.117 118.700 -0.038 0.000 2.594 15 N HA 0.221 4.961 4.740 0.000 0.000 0.280 15 N C -0.476 175.013 175.510 -0.035 0.000 1.156 15 N CA -0.519 52.507 53.050 -0.040 0.000 0.831 15 N CB 1.424 39.890 38.487 -0.035 0.000 1.379 15 N HN 0.381 nan 8.380 nan 0.000 0.536 16 L N 3.255 124.455 121.223 -0.038 0.000 2.645 16 L HA 0.396 4.736 4.340 0.000 0.000 0.235 16 L C 0.123 176.979 176.870 -0.024 0.000 1.150 16 L CA 0.485 55.304 54.840 -0.036 0.000 0.911 16 L CB -0.450 41.580 42.059 -0.049 0.000 1.077 16 L HN 0.575 nan 8.230 nan 0.000 0.438 17 I N -0.390 120.168 120.570 -0.020 0.000 2.495 17 I HA 0.180 4.350 4.170 0.000 0.000 0.277 17 I C -0.547 175.564 176.117 -0.011 0.000 1.045 17 I CA -0.501 60.792 61.300 -0.012 0.000 1.135 17 I CB 1.363 39.360 38.000 -0.005 0.000 1.241 17 I HN -0.146 nan 8.210 nan 0.000 0.469 18 D N 8.705 129.099 120.400 -0.010 0.000 2.412 18 D HA 0.281 4.921 4.640 0.000 0.000 0.224 18 D C -1.717 174.579 176.300 -0.006 0.000 1.093 18 D CA -2.196 51.798 54.000 -0.009 0.000 0.850 18 D CB 1.974 42.768 40.800 -0.010 0.000 1.046 18 D HN 0.154 nan 8.370 nan 0.000 0.507 19 P HA -0.093 nan 4.420 nan 0.000 0.218 19 P C 1.194 178.492 177.300 -0.003 0.000 1.149 19 P CA 1.376 64.475 63.100 -0.002 0.000 0.817 19 P CB 0.228 31.928 31.700 -0.000 0.000 0.785 20 E N 1.355 121.552 120.200 -0.004 0.000 2.147 20 E HA -0.252 4.098 4.350 0.000 0.000 0.199 20 E C 1.632 178.229 176.600 -0.005 0.000 1.005 20 E CA 1.632 58.029 56.400 -0.005 0.000 0.810 20 E CB -1.426 28.271 29.700 -0.006 0.000 0.736 20 E HN 0.450 nan 8.360 nan 0.000 0.460 21 K N -0.739 119.658 120.400 -0.005 0.000 2.437 21 K HA 0.220 4.540 4.320 0.000 0.000 0.205 21 K C 1.911 178.510 176.600 -0.002 0.000 1.026 21 K CA -0.389 55.896 56.287 -0.003 0.000 1.153 21 K CB 0.580 33.078 32.500 -0.004 0.000 0.863 21 K HN 0.072 nan 8.250 nan 0.000 0.502 22 R N 1.403 121.901 120.500 -0.003 0.000 2.073 22 R HA -0.095 4.245 4.340 0.000 0.000 0.229 22 R C 1.245 177.544 176.300 -0.002 0.000 1.120 22 R CA 1.495 57.593 56.100 -0.004 0.000 0.967 22 R CB 0.338 30.636 30.300 -0.003 0.000 0.862 22 R HN 0.092 nan 8.270 nan 0.000 0.436 23 E N 0.309 120.510 120.200 0.002 0.000 2.072 23 E HA -0.031 4.319 4.350 0.000 0.000 0.191 23 E C 1.746 178.364 176.600 0.030 0.000 0.985 23 E CA 1.363 57.768 56.400 0.009 0.000 0.801 23 E CB -0.291 29.407 29.700 -0.003 0.000 0.750 23 E HN 0.349 nan 8.360 nan 0.000 0.452 24 A N 0.368 123.202 122.820 0.023 0.000 1.940 24 A HA -0.186 4.134 4.320 0.000 0.000 0.219 24 A C 2.232 179.850 177.584 0.057 0.000 1.176 24 A CA 1.374 53.438 52.037 0.045 0.000 0.631 24 A CB -0.668 18.346 19.000 0.022 0.000 0.814 24 A HN 0.254 nan 8.150 nan 0.000 0.446 25 L N -1.095 120.142 121.223 0.024 0.000 2.044 25 L HA -0.129 4.211 4.340 0.000 0.000 0.205 25 L C 2.524 179.389 176.870 -0.008 0.000 1.075 25 L CA 1.504 56.347 54.840 0.003 0.000 0.747 25 L CB -0.428 41.624 42.059 -0.012 0.000 0.903 25 L HN 0.291 nan 8.230 nan 0.000 0.435 26 K N -0.950 119.444 120.400 -0.009 0.000 2.211 26 K HA -0.249 4.071 4.320 0.000 0.000 0.204 26 K C 2.038 178.641 176.600 0.006 0.000 1.047 26 K CA 1.461 57.732 56.287 -0.027 0.000 0.935 26 K CB -0.217 32.263 32.500 -0.033 0.000 0.728 26 K HN 0.305 nan 8.250 nan 0.000 0.452 27 H N 1.042 120.090 119.070 -0.037 0.000 2.284 27 H HA -0.060 4.496 4.556 0.000 0.000 0.304 27 H C 2.082 177.393 175.328 -0.028 0.000 1.069 27 H CA 1.914 57.945 56.048 -0.029 0.000 1.327 27 H CB 0.085 29.834 29.762 -0.022 0.000 1.387 27 H HN 0.203 nan 8.280 nan 0.000 0.498 28 E N 0.167 120.328 120.200 -0.065 0.000 2.097 28 E HA -0.245 4.105 4.350 0.000 0.000 0.196 28 E C 2.255 178.776 176.600 -0.132 0.000 1.000 28 E CA 1.133 57.471 56.400 -0.103 0.000 0.804 28 E CB -0.306 29.382 29.700 -0.020 0.000 0.740 28 E HN 0.569 nan 8.360 nan 0.000 0.454 29 A N 1.458 124.217 122.820 -0.102 0.000 1.873 29 A HA -0.226 4.094 4.320 0.000 0.000 0.218 29 A C 2.261 179.778 177.584 -0.112 0.000 1.193 29 A CA 1.759 53.740 52.037 -0.092 0.000 0.629 29 A CB -1.007 17.944 19.000 -0.082 0.000 0.826 29 A HN 0.390 nan 8.150 nan 0.000 0.447 30 L N 0.278 121.415 121.223 -0.143 0.000 2.123 30 L HA -0.268 4.072 4.340 0.000 0.000 0.217 30 L C 2.447 179.243 176.870 -0.123 0.000 1.081 30 L CA 1.821 56.579 54.840 -0.137 0.000 0.772 30 L CB -0.524 41.427 42.059 -0.180 0.000 0.890 30 L HN 0.647 nan 8.230 nan 0.000 0.437 31 S N -1.680 113.934 115.700 -0.143 0.000 2.614 31 S HA 0.335 4.805 4.470 0.000 0.000 0.230 31 S C 0.269 174.823 174.600 -0.078 0.000 0.952 31 S CA -0.516 57.618 58.200 -0.109 0.000 0.949 31 S CB -0.153 62.972 63.200 -0.124 0.000 0.786 31 S HN 0.209 nan 8.310 nan 0.000 0.478 32 L N 1.133 122.311 121.223 -0.074 0.000 2.301 32 L HA 0.632 4.972 4.340 0.000 0.000 0.264 32 L C -2.495 174.342 176.870 -0.056 0.000 1.016 32 L CA -2.797 52.008 54.840 -0.059 0.000 0.821 32 L CB 1.627 43.653 42.059 -0.055 0.000 1.346 32 L HN 0.028 nan 8.230 nan 0.000 0.429 33 P HA 0.183 nan 4.420 nan 0.000 0.274 33 P C -1.264 176.002 177.300 -0.057 0.000 1.231 33 P CA -0.391 62.675 63.100 -0.057 0.000 0.790 33 P CB 0.988 32.652 31.700 -0.060 0.000 0.951 34 S N 1.262 116.926 115.700 -0.060 0.000 2.538 34 S HA 0.610 5.080 4.470 0.000 0.000 0.288 34 S C -1.108 173.456 174.600 -0.061 0.000 1.108 34 S CA -0.826 57.341 58.200 -0.055 0.000 0.971 34 S CB 1.083 64.255 63.200 -0.048 0.000 1.041 34 S HN 0.283 nan 8.310 nan 0.000 0.483 35 L N 2.365 123.554 121.223 -0.058 0.000 2.296 35 L HA 0.592 4.932 4.340 0.000 0.000 0.286 35 L C -1.246 175.599 176.870 -0.042 0.000 1.023 35 L CA -0.153 54.649 54.840 -0.063 0.000 0.812 35 L CB 1.134 43.145 42.059 -0.080 0.000 1.223 35 L HN 0.719 nan 8.230 nan 0.000 0.421 36 D N 4.983 125.361 120.400 -0.035 0.000 2.339 36 D HA 0.256 4.896 4.640 0.000 0.000 0.241 36 D C -0.244 176.046 176.300 -0.016 0.000 1.183 36 D CA -0.183 53.809 54.000 -0.012 0.000 0.859 36 D CB 1.062 41.860 40.800 -0.003 0.000 1.067 36 D HN 0.239 nan 8.370 nan 0.000 0.484 37 L N 3.190 124.409 121.223 -0.006 0.000 2.397 37 L HA 0.123 4.463 4.340 0.000 0.000 0.271 37 L C 0.761 177.633 176.870 0.004 0.000 1.148 37 L CA -0.375 54.454 54.840 -0.018 0.000 0.825 37 L CB 0.464 42.519 42.059 -0.007 0.000 1.117 37 L HN 0.361 nan 8.230 nan 0.000 0.456 38 D N 1.503 121.882 120.400 -0.035 0.000 2.371 38 D HA -0.056 4.584 4.640 0.000 0.000 0.242 38 D C 1.267 177.566 176.300 -0.002 0.000 1.218 38 D CA -0.376 53.608 54.000 -0.027 0.000 0.945 38 D CB 0.202 40.934 40.800 -0.113 0.000 1.137 38 D HN 0.663 nan 8.370 nan 0.000 0.464 39 W N 0.870 122.190 121.300 0.033 0.000 2.342 39 W HA -0.245 4.415 4.660 0.000 0.000 0.297 39 W C 1.194 177.740 176.519 0.045 0.000 1.213 39 W CA 1.236 58.609 57.345 0.047 0.000 1.251 39 W CB -0.829 28.672 29.460 0.069 0.000 1.136 39 W HN 0.470 nan 8.180 nan 0.000 0.526 40 Q N 0.356 119.736 119.800 -0.698 0.000 2.172 40 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 40 Q C 1.959 177.848 176.000 -0.185 0.000 0.964 40 Q CA 1.071 56.516 55.803 -0.597 0.000 0.855 40 Q CB -0.862 27.308 28.738 -0.946 0.000 0.918 40 Q HN 0.345 nan 8.270 nan 0.000 0.444 41 Q N 1.463 121.162 119.800 -0.168 0.000 2.119 41 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 41 Q C 2.040 178.064 176.000 0.039 0.000 0.972 41 Q CA 1.396 57.150 55.803 -0.081 0.000 0.847 41 Q CB -0.285 28.366 28.738 -0.144 0.000 0.903 41 Q HN 0.625 nan 8.270 nan 0.000 0.433 42 Q N -0.515 119.325 119.800 0.066 0.000 2.226 42 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 42 Q C 2.205 178.298 176.000 0.155 0.000 0.975 42 Q CA 1.162 57.037 55.803 0.121 0.000 0.866 42 Q CB -0.166 28.651 28.738 0.132 0.000 0.915 42 Q HN 0.340 nan 8.270 nan 0.000 0.440 43 C N 0.352 119.752 119.300 0.165 0.000 2.518 43 C HA -0.065 4.395 4.460 0.000 0.000 0.279 43 C C 2.493 177.587 174.990 0.173 0.000 1.279 43 C CA 0.579 59.703 59.018 0.177 0.000 1.703 43 C CB -0.506 27.353 27.740 0.198 0.000 2.072 43 C HN 0.514 nan 8.230 nan 0.000 0.487 44 E N 0.940 121.260 120.200 0.199 0.000 2.070 44 E HA -0.219 4.131 4.350 0.000 0.000 0.197 44 E C 1.878 178.695 176.600 0.362 0.000 1.004 44 E CA 1.152 57.746 56.400 0.323 0.000 0.805 44 E CB -0.583 29.300 29.700 0.305 0.000 0.744 44 E HN 0.465 nan 8.360 nan 0.000 0.451 45 L N 1.125 122.556 121.223 0.346 0.000 1.989 45 L HA -0.181 4.159 4.340 0.000 0.000 0.211 45 L C 2.258 179.217 176.870 0.150 0.000 1.071 45 L CA 2.442 57.477 54.840 0.326 0.000 0.749 45 L CB -0.797 41.434 42.059 0.288 0.000 0.890 45 L HN 0.268 nan 8.230 nan 0.000 0.431 46 E N -1.071 119.206 120.200 0.127 0.000 2.085 46 E HA -0.260 4.090 4.350 0.000 0.000 0.194 46 E C 2.154 178.759 176.600 0.009 0.000 0.994 46 E CA 1.627 58.074 56.400 0.078 0.000 0.801 46 E CB -0.074 29.696 29.700 0.117 0.000 0.743 46 E HN 0.465 nan 8.360 nan 0.000 0.453 47 M N 0.295 119.883 119.600 -0.021 0.000 2.080 47 M HA -0.183 4.297 4.480 0.000 0.000 0.260 47 M C 2.561 178.687 176.300 -0.290 0.000 1.068 47 M CA 1.103 56.256 55.300 -0.245 0.000 1.109 47 M CB -0.834 31.498 32.600 -0.447 0.000 1.342 47 M HN 0.278 nan 8.290 nan 0.000 0.405 48 L N 0.050 121.231 121.223 -0.070 0.000 2.044 48 L HA -0.082 4.258 4.340 0.000 0.000 0.205 48 L C 2.455 179.280 176.870 -0.074 0.000 1.075 48 L CA 1.407 56.242 54.840 -0.009 0.000 0.747 48 L CB -0.480 41.523 42.059 -0.094 0.000 0.903 48 L HN 0.183 nan 8.230 nan 0.000 0.435 49 M N -1.417 118.147 119.600 -0.060 0.000 2.435 49 M HA -0.188 4.292 4.480 0.000 0.000 0.262 49 M C 1.406 177.674 176.300 -0.053 0.000 1.065 49 M CA 1.702 56.973 55.300 -0.047 0.000 1.076 49 M CB -0.080 32.516 32.600 -0.007 0.000 1.403 49 M HN 0.310 nan 8.290 nan 0.000 0.454 50 T N -1.931 112.577 114.554 -0.076 0.000 3.003 50 T HA 0.333 4.683 4.350 0.000 0.000 0.261 50 T C 0.802 175.419 174.700 -0.138 0.000 1.003 50 T CA 0.733 62.779 62.100 -0.091 0.000 0.917 50 T CB 0.457 69.279 68.868 -0.076 0.000 1.084 50 T HN 0.577 nan 8.240 nan 0.000 0.522 51 G N 0.754 109.475 108.800 -0.132 0.000 2.179 51 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 51 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 51 G C 1.119 175.931 174.900 -0.146 0.000 0.990 51 G CA 0.168 45.200 45.100 -0.114 0.000 0.646 51 G HN 0.619 nan 8.290 nan 0.000 0.517 52 A N -0.582 122.083 122.820 -0.258 0.000 2.125 52 A HA 0.298 4.618 4.320 0.000 0.000 0.219 52 A C 1.520 179.095 177.584 -0.014 0.000 1.156 52 A CA 2.007 53.884 52.037 -0.265 0.000 0.671 52 A CB -0.352 18.447 19.000 -0.335 0.000 0.794 52 A HN 0.814 nan 8.150 nan 0.000 0.459 53 Y N -0.112 120.286 120.300 0.164 0.000 2.660 53 Y HA 0.285 4.835 4.550 0.000 0.000 0.254 53 Y C 0.745 176.822 175.900 0.295 0.000 1.176 53 Y CA -1.433 56.880 58.100 0.354 0.000 1.195 53 Y CB -0.730 37.912 38.460 0.303 0.000 1.190 53 Y HN 0.041 nan 8.280 nan 0.000 0.535 54 S N 4.285 120.168 115.700 0.306 0.000 2.593 54 S HA -0.038 4.432 4.470 0.000 0.000 0.300 54 S C -1.379 173.437 174.600 0.361 0.000 1.267 54 S CA -0.362 57.965 58.200 0.213 0.000 1.065 54 S CB 0.608 63.894 63.200 0.143 0.000 0.807 54 S HN 0.278 nan 8.310 nan 0.000 0.499 55 P HA 0.086 nan 4.420 nan 0.000 0.245 55 P C 0.101 177.361 177.300 -0.067 0.000 1.206 55 P CA 0.110 63.215 63.100 0.008 0.000 0.781 55 P CB 0.089 31.750 31.700 -0.064 0.000 0.994 56 L N -0.022 121.119 121.223 -0.138 0.000 2.554 56 L HA -0.013 4.327 4.340 0.000 0.000 0.293 56 L C 1.429 178.219 176.870 -0.133 0.000 1.252 56 L CA 1.161 55.863 54.840 -0.231 0.000 0.862 56 L CB -0.350 41.489 42.059 -0.366 0.000 1.113 56 L HN 0.025 nan 8.230 nan 0.000 0.510 57 T N 0.324 114.781 114.554 -0.161 0.000 3.326 57 T HA 0.373 4.723 4.350 0.000 0.000 0.302 57 T C -0.082 174.523 174.700 -0.157 0.000 0.908 57 T CA 0.334 62.355 62.100 -0.130 0.000 0.933 57 T CB 0.099 68.912 68.868 -0.093 0.000 1.194 57 T HN 0.931 nan 8.240 nan 0.000 0.585 58 G N 0.364 109.034 108.800 -0.217 0.000 2.523 58 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 58 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 58 G C -1.614 173.117 174.900 -0.281 0.000 1.450 58 G CA -0.817 44.137 45.100 -0.244 0.000 0.790 58 G HN 0.148 nan 8.290 nan 0.000 0.496 59 F N 1.083 121.036 119.950 0.006 0.000 2.484 59 F HA 0.420 4.947 4.527 0.000 0.000 0.360 59 F C 1.557 177.376 175.800 0.031 0.000 1.101 59 F CA -0.168 57.842 58.000 0.017 0.000 1.251 59 F CB 0.920 39.941 39.000 0.036 0.000 1.132 59 F HN 0.126 nan 8.300 nan 0.000 0.570 60 M N 1.617 121.338 119.600 0.202 0.000 2.219 60 M HA 0.078 4.558 4.480 0.000 0.000 0.307 60 M C 0.387 176.836 176.300 0.249 0.000 1.116 60 M CA 0.661 56.040 55.300 0.131 0.000 1.181 60 M CB 0.425 33.065 32.600 0.068 0.000 1.410 60 M HN 0.583 nan 8.290 nan 0.000 0.454 61 T N 0.278 114.913 114.554 0.135 0.000 2.918 61 T HA 0.288 4.638 4.350 0.000 0.000 0.286 61 T C 1.019 175.632 174.700 -0.145 0.000 1.026 61 T CA -0.622 61.531 62.100 0.088 0.000 1.031 61 T CB 1.348 70.223 68.868 0.011 0.000 1.046 61 T HN 0.640 nan 8.240 nan 0.000 0.479 62 R N 1.686 121.791 120.500 -0.657 0.000 2.154 62 R HA -0.188 4.152 4.340 0.000 0.000 0.248 62 R C 2.115 178.156 176.300 -0.432 0.000 1.155 62 R CA 1.863 57.374 56.100 -0.982 0.000 0.979 62 R CB -0.507 28.795 30.300 -1.665 0.000 0.869 62 R HN 0.709 nan 8.270 nan 0.000 0.452 63 A N 0.801 123.442 122.820 -0.298 0.000 1.854 63 A HA -0.189 4.131 4.320 0.000 0.000 0.214 63 A C 2.048 179.565 177.584 -0.112 0.000 1.192 63 A CA 1.176 53.107 52.037 -0.176 0.000 0.611 63 A CB -0.408 18.511 19.000 -0.135 0.000 0.832 63 A HN 0.436 nan 8.150 nan 0.000 0.442 64 Q N -0.663 119.084 119.800 -0.089 0.000 2.096 64 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 64 Q C 2.358 178.340 176.000 -0.031 0.000 0.982 64 Q CA 1.636 57.405 55.803 -0.056 0.000 0.850 64 Q CB -0.676 28.030 28.738 -0.053 0.000 0.901 64 Q HN 0.717 nan 8.270 nan 0.000 0.422 65 C N 0.881 120.172 119.300 -0.016 0.000 2.413 65 C HA -0.134 4.326 4.460 0.000 0.000 0.277 65 C C 3.028 178.021 174.990 0.004 0.000 1.228 65 C CA 0.909 59.947 59.018 0.033 0.000 1.731 65 C CB -1.267 26.532 27.740 0.099 0.000 2.042 65 C HN 0.669 nan 8.230 nan 0.000 0.468 66 A N 0.406 123.196 122.820 -0.049 0.000 1.933 66 A HA -0.235 4.085 4.320 0.000 0.000 0.218 66 A C 2.217 179.786 177.584 -0.024 0.000 1.175 66 A CA 1.956 53.965 52.037 -0.048 0.000 0.628 66 A CB -0.627 18.319 19.000 -0.089 0.000 0.814 66 A HN 0.694 nan 8.150 nan 0.000 0.444 67 R N -0.616 119.869 120.500 -0.026 0.000 2.148 67 R HA -0.004 4.336 4.340 0.000 0.000 0.223 67 R C 1.674 177.982 176.300 0.013 0.000 1.088 67 R CA 1.294 57.387 56.100 -0.010 0.000 0.985 67 R CB -0.313 29.976 30.300 -0.018 0.000 0.880 67 R HN 0.254 nan 8.270 nan 0.000 0.451 68 V N 1.826 121.754 119.914 0.024 0.000 2.270 68 V HA -0.191 3.929 4.120 0.000 0.000 0.245 68 V C 1.734 177.855 176.094 0.045 0.000 1.043 68 V CA 1.981 64.312 62.300 0.052 0.000 1.014 68 V CB -0.351 31.531 31.823 0.099 0.000 0.645 68 V HN 0.427 nan 8.190 nan 0.000 0.447 69 E N 0.029 120.251 120.200 0.038 0.000 2.455 69 E HA -0.121 4.229 4.350 0.000 0.000 0.202 69 E C 1.811 178.429 176.600 0.030 0.000 1.045 69 E CA 1.209 57.629 56.400 0.033 0.000 0.872 69 E CB -0.026 29.690 29.700 0.026 0.000 0.792 69 E HN 0.609 nan 8.360 nan 0.000 0.542 70 S N 0.504 116.221 115.700 0.029 0.000 3.036 70 S HA 0.211 4.681 4.470 0.000 0.000 0.194 70 S C 1.812 176.438 174.600 0.043 0.000 0.797 70 S CA 0.191 58.407 58.200 0.028 0.000 0.822 70 S CB 0.072 63.281 63.200 0.016 0.000 0.810 70 S HN 0.281 nan 8.310 nan 0.000 0.629 71 A N 0.493 123.340 122.820 0.045 0.000 2.251 71 A HA 0.270 4.590 4.320 0.000 0.000 0.209 71 A C 0.339 177.979 177.584 0.095 0.000 1.187 71 A CA 0.065 52.141 52.037 0.065 0.000 0.823 71 A CB -0.543 18.489 19.000 0.053 0.000 0.846 71 A HN 0.534 nan 8.150 nan 0.000 0.486 72 Q N -0.471 119.374 119.800 0.074 0.000 2.447 72 Q HA -0.213 4.127 4.340 0.000 0.000 0.348 72 Q C -0.783 175.240 176.000 0.040 0.000 1.421 72 Q CA 0.943 56.772 55.803 0.045 0.000 0.978 72 Q CB -1.467 27.335 28.738 0.107 0.000 1.191 72 Q HN 0.868 nan 8.270 nan 0.000 0.371 73 Q N -0.543 119.290 119.800 0.054 0.000 2.501 73 Q HA 0.603 4.943 4.340 0.000 0.000 0.288 73 Q C -0.781 175.245 176.000 0.043 0.000 1.051 73 Q CA -1.144 54.701 55.803 0.070 0.000 0.788 73 Q CB 1.307 30.091 28.738 0.076 0.000 1.469 73 Q HN 0.067 nan 8.270 nan 0.000 0.416 74 L N 0.681 121.924 121.223 0.033 0.000 2.770 74 L HA 0.153 4.493 4.340 0.000 0.000 0.229 74 L C 1.117 177.973 176.870 -0.024 0.000 1.173 74 L CA 0.424 55.244 54.840 -0.034 0.000 0.871 74 L CB 0.156 42.174 42.059 -0.067 0.000 1.682 74 L HN 0.671 nan 8.230 nan 0.000 0.523 75 D N -0.483 119.890 120.400 -0.045 0.000 2.219 75 D HA -0.126 4.514 4.640 0.000 0.000 0.205 75 D C 1.213 177.502 176.300 -0.019 0.000 0.970 75 D CA 0.924 54.905 54.000 -0.032 0.000 0.851 75 D CB 0.065 40.840 40.800 -0.041 0.000 0.943 75 D HN 0.462 nan 8.370 nan 0.000 0.488 76 D N -0.467 119.921 120.400 -0.019 0.000 2.269 76 D HA 0.039 4.679 4.640 0.000 0.000 0.208 76 D C 1.806 178.114 176.300 0.013 0.000 0.963 76 D CA 1.229 55.224 54.000 -0.008 0.000 0.864 76 D CB -0.146 40.645 40.800 -0.015 0.000 0.936 76 D HN 0.287 nan 8.370 nan 0.000 0.505 77 G N 0.117 108.933 108.800 0.026 0.000 2.175 77 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 77 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 77 G C 0.526 175.481 174.900 0.091 0.000 0.982 77 G CA 0.444 45.575 45.100 0.052 0.000 0.641 77 G HN 0.531 nan 8.290 nan 0.000 0.527 78 S N -0.031 115.719 115.700 0.083 0.000 2.569 78 S HA 0.454 4.924 4.470 0.000 0.000 0.274 78 S C 0.199 174.941 174.600 0.236 0.000 1.353 78 S CA -0.032 58.249 58.200 0.135 0.000 1.023 78 S CB 1.079 64.314 63.200 0.058 0.000 0.876 78 S HN 1.376 nan 8.310 nan 0.000 0.540 79 F N 2.691 122.774 119.950 0.221 0.000 2.456 79 F HA 0.509 5.036 4.527 0.000 0.000 0.358 79 F C -0.239 175.809 175.800 0.414 0.000 1.095 79 F CA -0.653 57.503 58.000 0.259 0.000 1.216 79 F CB 0.437 39.560 39.000 0.205 0.000 1.125 79 F HN 0.697 nan 8.300 nan 0.000 0.549 80 W N 10.412 131.127 121.300 -0.976 0.000 3.216 80 W HA 0.219 4.879 4.660 0.000 0.000 0.335 80 W C -2.374 173.673 176.519 -0.787 0.000 1.077 80 W CA -1.800 55.077 57.345 -0.780 0.000 1.252 80 W CB 2.098 31.403 29.460 -0.258 0.000 1.312 80 W HN 0.412 nan 8.180 nan 0.000 0.446 81 P HA -0.093 nan 4.420 nan 0.000 0.216 81 P C 0.394 177.568 177.300 -0.211 0.000 1.153 81 P CA 1.178 63.971 63.100 -0.511 0.000 0.848 81 P CB 0.768 32.248 31.700 -0.367 0.000 0.787 82 S N -1.109 114.486 115.700 -0.175 0.000 2.548 82 S HA 0.526 4.996 4.470 0.000 0.000 0.276 82 S C -2.958 171.812 174.600 0.284 0.000 1.129 82 S CA -1.880 56.353 58.200 0.054 0.000 0.931 82 S CB 1.262 64.444 63.200 -0.031 0.000 1.068 82 S HN -0.262 nan 8.310 nan 0.000 0.480 83 P HA 0.138 nan 4.420 nan 0.000 0.261 83 P C -0.776 176.619 177.300 0.158 0.000 1.203 83 P CA -0.064 63.138 63.100 0.171 0.000 0.767 83 P CB -0.096 31.693 31.700 0.149 0.000 0.785 84 I N 3.645 124.287 120.570 0.120 0.000 2.312 84 I HA 0.329 4.499 4.170 0.000 0.000 0.291 84 I C 0.839 177.105 176.117 0.248 0.000 1.031 84 I CA 0.373 61.737 61.300 0.106 0.000 1.293 84 I CB 0.353 38.321 38.000 -0.054 0.000 1.403 84 I HN 0.242 nan 8.210 nan 0.000 0.484 85 T N 7.073 121.781 114.554 0.256 0.000 2.923 85 T HA 0.467 4.817 4.350 0.000 0.000 0.311 85 T C -1.359 173.222 174.700 -0.198 0.000 1.183 85 T CA -0.513 61.686 62.100 0.164 0.000 1.020 85 T CB 1.757 70.746 68.868 0.202 0.000 1.165 85 T HN 0.365 nan 8.240 nan 0.000 0.482 86 L N 5.003 125.841 121.223 -0.642 0.000 2.295 86 L HA 0.715 5.055 4.340 0.000 0.000 0.285 86 L C 0.340 176.842 176.870 -0.614 0.000 1.035 86 L CA -0.145 54.148 54.840 -0.912 0.000 0.806 86 L CB 1.212 42.303 42.059 -1.614 0.000 1.214 86 L HN 1.064 nan 8.230 nan 0.000 0.426 87 T N 1.315 115.566 114.554 -0.504 0.000 2.905 87 T HA 0.778 5.128 4.350 0.000 0.000 0.283 87 T C -0.300 174.240 174.700 -0.268 0.000 1.031 87 T CA -0.745 61.087 62.100 -0.447 0.000 1.002 87 T CB 2.171 70.755 68.868 -0.474 0.000 1.200 87 T HN 0.617 nan 8.240 nan 0.000 0.560 88 S N -0.352 115.250 115.700 -0.163 0.000 2.611 88 S HA 0.489 4.959 4.470 0.000 0.000 0.270 88 S C -1.777 172.830 174.600 0.012 0.000 1.131 88 S CA -0.902 57.246 58.200 -0.087 0.000 0.826 88 S CB 1.133 64.268 63.200 -0.108 0.000 1.095 88 S HN 1.117 nan 8.310 nan 0.000 0.461 89 R N 2.344 122.864 120.500 0.034 0.000 2.782 89 R HA 0.404 4.744 4.340 0.000 0.000 0.293 89 R C -1.328 175.027 176.300 0.092 0.000 1.333 89 R CA -0.522 55.647 56.100 0.116 0.000 1.479 89 R CB -0.651 29.684 30.300 0.058 0.000 1.306 89 R HN 0.505 nan 8.270 nan 0.000 0.654 90 D N 0.714 121.138 120.400 0.040 0.000 2.425 90 D HA 0.361 5.001 4.640 0.000 0.000 0.240 90 D C 1.230 177.371 176.300 -0.265 0.000 1.080 90 D CA -0.161 53.787 54.000 -0.086 0.000 0.836 90 D CB 1.827 42.552 40.800 -0.124 0.000 1.125 90 D HN 0.293 nan 8.370 nan 0.000 0.525 91 R N 3.179 123.568 120.500 -0.185 0.000 2.105 91 R HA -0.058 4.282 4.340 0.000 0.000 0.239 91 R C 1.944 178.002 176.300 -0.402 0.000 1.135 91 R CA 1.950 57.880 56.100 -0.282 0.000 0.967 91 R CB -1.422 28.827 30.300 -0.085 0.000 0.861 91 R HN 0.578 nan 8.270 nan 0.000 0.442 92 A N 0.336 122.987 122.820 -0.282 0.000 2.277 92 A HA 0.211 4.531 4.320 0.000 0.000 0.208 92 A C 2.044 179.424 177.584 -0.341 0.000 1.202 92 A CA 1.052 52.940 52.037 -0.248 0.000 0.762 92 A CB -0.391 18.511 19.000 -0.164 0.000 0.770 92 A HN 0.518 nan 8.150 nan 0.000 0.487 93 L N -2.172 118.699 121.223 -0.586 0.000 2.463 93 L HA 0.089 4.429 4.340 0.000 0.000 0.219 93 L C 2.807 179.173 176.870 -0.839 0.000 1.088 93 L CA 0.634 55.049 54.840 -0.708 0.000 0.849 93 L CB -0.370 41.178 42.059 -0.852 0.000 1.012 93 L HN 0.350 nan 8.230 nan 0.000 0.468 94 A N 1.270 123.511 122.820 -0.965 0.000 1.940 94 A HA -0.231 4.089 4.320 0.000 0.000 0.219 94 A C 1.130 178.622 177.584 -0.153 0.000 1.176 94 A CA 1.978 53.756 52.037 -0.431 0.000 0.631 94 A CB -0.707 18.198 19.000 -0.158 0.000 0.814 94 A HN 0.597 nan 8.150 nan 0.000 0.446 95 D N -1.746 118.552 120.400 -0.170 0.000 2.894 95 D HA 0.415 5.055 4.640 0.000 0.000 0.248 95 D C 0.196 176.450 176.300 -0.076 0.000 1.291 95 D CA -0.248 53.703 54.000 -0.081 0.000 0.840 95 D CB -0.006 40.757 40.800 -0.061 0.000 1.044 95 D HN 0.249 nan 8.370 nan 0.000 0.484 96 R N 0.111 120.560 120.500 -0.084 0.000 2.740 96 R HA 0.730 5.070 4.340 0.000 0.000 0.282 96 R C -0.904 175.390 176.300 -0.009 0.000 0.969 96 R CA -0.813 55.250 56.100 -0.061 0.000 0.918 96 R CB 1.182 31.420 30.300 -0.104 0.000 1.175 96 R HN 0.140 nan 8.270 nan 0.000 0.464 97 R N 2.591 123.094 120.500 0.005 0.000 2.740 97 R HA 0.493 4.833 4.340 0.000 0.000 0.273 97 R C -2.783 173.538 176.300 0.036 0.000 0.998 97 R CA -2.297 53.823 56.100 0.033 0.000 0.900 97 R CB 0.604 30.924 30.300 0.033 0.000 1.223 97 R HN 0.382 nan 8.270 nan 0.000 0.466 98 P HA -0.123 nan 4.420 nan 0.000 0.270 98 P C 0.730 178.050 177.300 0.034 0.000 1.181 98 P CA 2.206 65.338 63.100 0.054 0.000 0.767 98 P CB 0.399 32.133 31.700 0.056 0.000 0.799 99 G N 0.768 109.586 108.800 0.030 0.000 2.640 99 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 99 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 99 G C 0.114 175.022 174.900 0.013 0.000 1.222 99 G CA -0.043 45.068 45.100 0.019 0.000 0.729 99 G HN 0.604 nan 8.290 nan 0.000 0.516 100 E N 1.203 121.409 120.200 0.010 0.000 2.459 100 E HA 0.310 4.660 4.350 0.000 0.000 0.264 100 E C 0.449 177.051 176.600 0.002 0.000 1.055 100 E CA 0.380 56.780 56.400 0.001 0.000 0.957 100 E CB 0.417 30.114 29.700 -0.006 0.000 0.952 100 E HN 0.476 nan 8.360 nan 0.000 0.448 101 R N 1.379 121.876 120.500 -0.005 0.000 2.514 101 R HA 0.452 4.792 4.340 0.000 0.000 0.301 101 R C -0.563 175.728 176.300 -0.014 0.000 0.962 101 R CA -0.595 55.503 56.100 -0.004 0.000 0.882 101 R CB 1.132 31.428 30.300 -0.006 0.000 1.143 101 R HN 0.359 nan 8.270 nan 0.000 0.452 102 L N 1.989 123.207 121.223 -0.010 0.000 2.322 102 L HA 0.582 4.922 4.340 0.000 0.000 0.281 102 L C -0.446 176.412 176.870 -0.019 0.000 1.014 102 L CA -0.785 54.042 54.840 -0.021 0.000 0.815 102 L CB 1.835 43.881 42.059 -0.023 0.000 1.247 102 L HN 0.739 nan 8.230 nan 0.000 0.421 103 A N 6.055 128.855 122.820 -0.032 0.000 2.354 103 A HA 0.525 4.845 4.320 0.000 0.000 0.281 103 A C -0.587 176.981 177.584 -0.027 0.000 1.174 103 A CA -0.367 51.650 52.037 -0.034 0.000 0.828 103 A CB 0.010 18.981 19.000 -0.049 0.000 1.099 103 A HN 0.671 nan 8.150 nan 0.000 0.516 104 L N 3.866 125.082 121.223 -0.012 0.000 2.275 104 L HA 0.559 4.899 4.340 0.000 0.000 0.288 104 L C 0.392 177.261 176.870 -0.002 0.000 1.046 104 L CA -0.205 54.636 54.840 0.001 0.000 0.805 104 L CB 0.830 42.913 42.059 0.040 0.000 1.193 104 L HN 0.790 nan 8.230 nan 0.000 0.426 105 R N 0.726 121.229 120.500 0.004 0.000 2.771 105 R HA 0.370 4.710 4.340 0.000 0.000 0.274 105 R C -1.189 175.143 176.300 0.053 0.000 0.987 105 R CA -1.097 55.016 56.100 0.020 0.000 0.908 105 R CB 1.869 32.170 30.300 0.002 0.000 1.213 105 R HN 0.647 nan 8.270 nan 0.000 0.468 106 D N 0.514 120.976 120.400 0.103 0.000 2.273 106 D HA -0.028 4.612 4.640 0.000 0.000 0.247 106 D C 1.195 177.542 176.300 0.079 0.000 1.313 106 D CA -0.035 54.025 54.000 0.101 0.000 0.974 106 D CB 0.032 40.904 40.800 0.121 0.000 1.157 106 D HN 0.583 nan 8.370 nan 0.000 0.533 107 G N -1.443 107.404 108.800 0.079 0.000 2.559 107 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 107 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 107 G C 0.656 175.590 174.900 0.057 0.000 1.126 107 G CA 0.226 45.366 45.100 0.067 0.000 0.778 107 G HN 0.465 nan 8.290 nan 0.000 0.543 108 E N 0.083 120.323 120.200 0.067 0.000 2.585 108 E HA 0.239 4.589 4.350 0.000 0.000 0.206 108 E C 1.473 178.120 176.600 0.078 0.000 1.007 108 E CA 0.123 56.560 56.400 0.061 0.000 1.028 108 E CB 0.018 29.748 29.700 0.050 0.000 1.087 108 E HN 0.306 nan 8.360 nan 0.000 0.455 109 G N 1.632 110.475 108.800 0.072 0.000 2.166 109 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 109 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 109 G C 0.023 174.971 174.900 0.081 0.000 0.986 109 G CA 0.529 45.662 45.100 0.056 0.000 0.683 109 G HN 0.449 nan 8.290 nan 0.000 0.527 110 Y N 0.627 120.924 120.300 -0.005 0.000 2.465 110 Y HA 0.522 5.072 4.550 0.000 0.000 0.331 110 Y C 0.778 176.674 175.900 -0.007 0.000 1.102 110 Y CA -0.396 57.700 58.100 -0.007 0.000 1.358 110 Y CB 0.505 38.959 38.460 -0.010 0.000 1.213 110 Y HN 0.393 nan 8.280 nan 0.000 0.525 111 M N 7.080 126.388 119.600 -0.486 0.000 2.185 111 M HA 0.315 4.795 4.480 0.000 0.000 0.357 111 M C -1.342 174.756 176.300 -0.337 0.000 1.260 111 M CA 0.561 55.670 55.300 -0.317 0.000 1.124 111 M CB 0.657 33.099 32.600 -0.263 0.000 1.600 111 M HN 0.808 nan 8.290 nan 0.000 0.467 112 L N 3.294 124.448 121.223 -0.116 0.000 2.526 112 L HA 0.763 5.103 4.340 0.000 0.000 0.210 112 L C 0.533 177.391 176.870 -0.019 0.000 1.048 112 L CA 0.186 55.008 54.840 -0.030 0.000 0.852 112 L CB 0.037 42.125 42.059 0.048 0.000 1.128 112 L HN 0.905 nan 8.230 nan 0.000 0.482 113 A N 0.563 123.375 122.820 -0.013 0.000 2.597 113 A HA 0.596 4.916 4.320 0.000 0.000 0.292 113 A C -1.851 175.735 177.584 0.003 0.000 1.057 113 A CA -0.543 51.495 52.037 0.002 0.000 0.674 113 A CB 1.039 20.058 19.000 0.032 0.000 1.278 113 A HN 0.117 nan 8.150 nan 0.000 0.416 114 I N -0.310 120.262 120.570 0.003 0.000 2.336 114 I HA 0.755 4.925 4.170 0.000 0.000 0.292 114 I C -0.667 175.468 176.117 0.030 0.000 0.991 114 I CA -0.694 60.611 61.300 0.007 0.000 1.227 114 I CB 1.307 39.302 38.000 -0.007 0.000 1.366 114 I HN 0.577 nan 8.210 nan 0.000 0.466 115 L N 6.452 127.702 121.223 0.045 0.000 2.276 115 L HA 0.568 4.908 4.340 0.000 0.000 0.286 115 L C -0.069 176.829 176.870 0.047 0.000 1.061 115 L CA 0.524 55.407 54.840 0.072 0.000 0.807 115 L CB 1.032 43.152 42.059 0.102 0.000 1.177 115 L HN 0.819 nan 8.230 nan 0.000 0.429 116 T N 6.639 121.222 114.554 0.048 0.000 2.811 116 T HA 0.365 4.715 4.350 0.000 0.000 0.309 116 T C 0.333 175.064 174.700 0.051 0.000 1.005 116 T CA -0.415 61.706 62.100 0.036 0.000 0.955 116 T CB -0.129 68.753 68.868 0.023 0.000 0.970 116 T HN 0.452 nan 8.240 nan 0.000 0.496 117 L N 2.967 124.220 121.223 0.049 0.000 2.615 117 L HA 0.030 4.370 4.340 0.000 0.000 0.271 117 L C 1.468 178.382 176.870 0.074 0.000 1.183 117 L CA -0.059 54.821 54.840 0.068 0.000 0.933 117 L CB 0.342 42.434 42.059 0.055 0.000 1.199 117 L HN 0.697 nan 8.230 nan 0.000 0.487 118 S N 1.185 116.944 115.700 0.099 0.000 2.387 118 S HA 0.003 4.473 4.470 0.000 0.000 0.221 118 S C 0.292 174.960 174.600 0.114 0.000 1.041 118 S CA 0.505 58.760 58.200 0.091 0.000 0.959 118 S CB 0.165 63.421 63.200 0.094 0.000 0.843 118 S HN 0.739 nan 8.310 nan 0.000 0.488 119 D N -0.412 120.103 120.400 0.191 0.000 2.736 119 D HA 0.489 5.129 4.640 0.000 0.000 0.223 119 D C -1.777 174.768 176.300 0.408 0.000 1.231 119 D CA -0.300 53.860 54.000 0.267 0.000 0.818 119 D CB 2.233 43.178 40.800 0.241 0.000 1.587 119 D HN -0.069 nan 8.370 nan 0.000 0.463 120 V N 3.468 123.642 119.914 0.434 0.000 2.612 120 V HA 0.726 4.846 4.120 0.000 0.000 0.301 120 V C -0.922 175.487 176.094 0.525 0.000 1.059 120 V CA -0.696 61.842 62.300 0.397 0.000 0.886 120 V CB 1.438 33.393 31.823 0.220 0.000 1.007 120 V HN 0.662 nan 8.190 nan 0.000 0.426 121 W N 3.690 125.096 121.300 0.178 0.000 2.988 121 W HA 0.857 5.517 4.660 0.000 0.000 0.355 121 W C -1.445 175.074 176.519 -0.001 0.000 1.233 121 W CA -1.086 56.310 57.345 0.086 0.000 1.176 121 W CB 1.716 31.174 29.460 -0.004 0.000 1.477 121 W HN 0.458 nan 8.180 nan 0.000 0.582 122 K N 1.101 121.457 120.400 -0.073 0.000 2.385 122 K HA 0.395 4.715 4.320 0.000 0.000 0.248 122 K C -1.856 174.600 176.600 -0.240 0.000 0.955 122 K CA -0.582 55.424 56.287 -0.469 0.000 0.816 122 K CB 1.979 33.986 32.500 -0.821 0.000 1.250 122 K HN 0.560 nan 8.250 nan 0.000 0.434 123 D N 1.622 121.852 120.400 -0.284 0.000 2.936 123 D HA 0.270 4.910 4.640 0.000 0.000 0.238 123 D C 0.320 176.521 176.300 -0.165 0.000 1.248 123 D CA 0.459 54.364 54.000 -0.159 0.000 0.903 123 D CB 1.801 42.517 40.800 -0.140 0.000 1.544 123 D HN 0.787 nan 8.370 nan 0.000 0.543 124 G N 2.680 111.401 108.800 -0.133 0.000 2.629 124 G HA2 -0.445 3.515 3.960 0.000 0.000 0.335 124 G HA3 -0.445 3.515 3.960 0.000 0.000 0.335 124 G C 1.025 175.821 174.900 -0.173 0.000 1.347 124 G CA 1.316 46.345 45.100 -0.118 0.000 0.979 124 G HN 0.673 nan 8.290 nan 0.000 0.534 125 E N -0.168 119.961 120.200 -0.118 0.000 2.409 125 E HA 0.426 4.776 4.350 0.000 0.000 0.198 125 E C 1.711 178.235 176.600 -0.127 0.000 1.024 125 E CA 2.583 58.919 56.400 -0.107 0.000 0.861 125 E CB -0.485 29.185 29.700 -0.049 0.000 0.788 125 E HN 1.668 nan 8.360 nan 0.000 0.521 126 R N -0.898 119.505 120.500 -0.162 0.000 2.854 126 R HA 0.650 4.990 4.340 0.000 0.000 0.271 126 R C -0.954 175.229 176.300 -0.196 0.000 0.996 126 R CA -0.574 55.464 56.100 -0.103 0.000 0.961 126 R CB 0.674 30.924 30.300 -0.084 0.000 1.182 126 R HN 0.431 nan 8.270 nan 0.000 0.479 127 W N 1.372 122.592 121.300 -0.132 0.000 2.469 127 W HA 0.458 5.118 4.660 0.000 0.000 0.320 127 W C -0.686 175.639 176.519 -0.324 0.000 1.086 127 W CA -0.353 56.886 57.345 -0.176 0.000 1.211 127 W CB 1.831 31.197 29.460 -0.157 0.000 1.298 127 W HN 0.749 nan 8.180 nan 0.000 0.525 128 H N 1.993 120.774 119.070 -0.482 0.000 2.499 128 H HA 0.603 5.159 4.556 0.000 0.000 0.340 128 H C -0.202 174.708 175.328 -0.697 0.000 1.148 128 H CA -0.190 55.368 56.048 -0.817 0.000 1.215 128 H CB 1.638 30.385 29.762 -1.691 0.000 1.529 128 H HN 0.105 nan 8.280 nan 0.000 0.510 129 L N 1.062 122.050 121.223 -0.392 0.000 2.376 129 L HA 0.876 5.216 4.340 0.000 0.000 0.258 129 L C -0.669 176.219 176.870 0.030 0.000 1.013 129 L CA -1.195 53.558 54.840 -0.145 0.000 0.822 129 L CB 2.185 44.157 42.059 -0.143 0.000 1.388 129 L HN 0.687 nan 8.230 nan 0.000 0.413 130 A N 0.560 123.492 122.820 0.187 0.000 2.572 130 A HA 1.002 5.322 4.320 0.000 0.000 0.295 130 A C -0.493 177.218 177.584 0.211 0.000 1.072 130 A CA -0.037 52.168 52.037 0.281 0.000 0.691 130 A CB 2.054 21.278 19.000 0.374 0.000 1.291 130 A HN 1.089 nan 8.150 nan 0.000 0.404 131 G N 0.159 109.073 108.800 0.191 0.000 2.326 131 G HA2 0.406 4.366 3.960 0.000 0.000 0.413 131 G HA3 0.406 4.366 3.960 0.000 0.000 0.413 131 G C -1.268 173.680 174.900 0.080 0.000 1.444 131 G CA -0.958 44.212 45.100 0.116 0.000 1.002 131 G HN 0.760 nan 8.290 nan 0.000 0.649 132 E N -0.963 119.256 120.200 0.032 0.000 2.418 132 E HA 0.397 4.747 4.350 0.000 0.000 0.261 132 E C 0.196 176.799 176.600 0.005 0.000 1.070 132 E CA -0.016 56.381 56.400 -0.005 0.000 0.931 132 E CB 1.646 31.339 29.700 -0.011 0.000 0.954 132 E HN 0.509 nan 8.360 nan 0.000 0.439 133 V N 2.328 122.223 119.914 -0.031 0.000 2.604 133 V HA 0.253 4.373 4.120 0.000 0.000 0.305 133 V C -0.237 175.845 176.094 -0.020 0.000 1.043 133 V CA -0.637 61.653 62.300 -0.015 0.000 0.888 133 V CB 1.837 33.623 31.823 -0.062 0.000 0.995 133 V HN 0.540 nan 8.190 nan 0.000 0.429 134 E N 2.414 122.612 120.200 -0.004 0.000 2.185 134 E HA 0.576 4.926 4.350 0.000 0.000 0.261 134 E C -0.016 176.581 176.600 -0.005 0.000 0.879 134 E CA -0.390 56.005 56.400 -0.009 0.000 0.756 134 E CB 2.093 31.789 29.700 -0.007 0.000 1.152 134 E HN 0.860 nan 8.360 nan 0.000 0.416 135 G N 1.308 110.102 108.800 -0.009 0.000 2.367 135 G HA2 0.464 4.424 3.960 0.000 0.000 0.314 135 G HA3 0.464 4.424 3.960 0.000 0.000 0.314 135 G C 0.313 175.208 174.900 -0.008 0.000 1.130 135 G CA -0.169 44.929 45.100 -0.004 0.000 0.864 135 G HN 0.565 nan 8.290 nan 0.000 0.486 136 A N 1.668 124.479 122.820 -0.015 0.000 1.938 136 A HA 0.793 5.113 4.320 0.000 0.000 0.207 136 A C 1.290 178.870 177.584 -0.007 0.000 1.292 136 A CA 1.397 53.420 52.037 -0.024 0.000 0.700 136 A CB -0.111 18.855 19.000 -0.058 0.000 0.947 136 A HN 1.630 nan 8.150 nan 0.000 0.476 137 A N -0.821 122.000 122.820 0.001 0.000 2.515 137 A HA 0.669 4.989 4.320 0.000 0.000 0.296 137 A C -1.203 176.438 177.584 0.095 0.000 1.094 137 A CA -0.586 51.492 52.037 0.070 0.000 0.718 137 A CB 0.694 19.768 19.000 0.124 0.000 1.307 137 A HN 0.282 nan 8.150 nan 0.000 0.408 138 L N 0.736 122.022 121.223 0.105 0.000 2.379 138 L HA 0.510 4.850 4.340 0.000 0.000 0.269 138 L C -2.265 174.639 176.870 0.056 0.000 1.084 138 L CA -1.775 53.112 54.840 0.077 0.000 0.802 138 L CB -0.288 41.809 42.059 0.063 0.000 1.175 138 L HN 0.354 nan 8.230 nan 0.000 0.448 139 P HA 0.014 nan 4.420 nan 0.000 0.261 139 P C -2.452 174.597 177.300 -0.419 0.000 1.173 139 P CA -0.419 62.577 63.100 -0.173 0.000 0.760 139 P CB -0.372 31.195 31.700 -0.221 0.000 0.783 140 P HA 0.068 nan 4.420 nan 0.000 0.267 140 P C -0.635 176.433 177.300 -0.387 0.000 1.205 140 P CA 0.707 63.588 63.100 -0.365 0.000 0.765 140 P CB 0.367 31.816 31.700 -0.419 0.000 0.828 141 H N 3.876 122.917 119.070 -0.048 0.000 2.716 141 H HA 0.203 4.759 4.556 0.000 0.000 0.260 141 H C -1.830 173.482 175.328 -0.026 0.000 1.280 141 H CA -1.535 54.496 56.048 -0.028 0.000 1.506 141 H CB 0.939 30.686 29.762 -0.025 0.000 1.514 141 H HN 0.309 nan 8.280 nan 0.000 0.502 142 P HA -0.092 nan 4.420 nan 0.000 0.221 142 P C 0.273 177.580 177.300 0.013 0.000 1.150 142 P CA 0.833 63.951 63.100 0.030 0.000 0.800 142 P CB 0.469 32.176 31.700 0.011 0.000 0.787 143 D N -0.266 120.136 120.400 0.002 0.000 2.256 143 D HA 0.026 4.666 4.640 0.000 0.000 0.250 143 D C -0.090 176.127 176.300 -0.139 0.000 1.093 143 D CA -0.758 53.134 54.000 -0.180 0.000 0.882 143 D CB 0.495 41.163 40.800 -0.219 0.000 1.185 143 D HN -0.011 nan 8.370 nan 0.000 0.437 144 F N 0.267 120.245 119.950 0.046 0.000 3.093 144 F HA -0.259 4.268 4.527 0.000 0.000 0.287 144 F C 1.722 177.509 175.800 -0.022 0.000 0.882 144 F CA -0.212 57.786 58.000 -0.003 0.000 1.063 144 F CB -2.375 36.596 39.000 -0.049 0.000 1.097 144 F HN 0.266 nan 8.300 nan 0.000 0.604 145 V N 0.277 120.267 119.914 0.126 0.000 2.250 145 V HA -0.439 3.681 4.120 0.000 0.000 0.253 145 V C 2.209 178.342 176.094 0.064 0.000 1.065 145 V CA 2.805 65.153 62.300 0.079 0.000 1.039 145 V CB -0.728 31.128 31.823 0.055 0.000 0.647 145 V HN 0.734 nan 8.190 nan 0.000 0.446 146 S N 0.342 116.085 115.700 0.071 0.000 2.369 146 S HA -0.260 4.210 4.470 0.000 0.000 0.225 146 S C 1.865 176.472 174.600 0.011 0.000 1.043 146 S CA 2.020 60.243 58.200 0.037 0.000 1.074 146 S CB -0.922 62.304 63.200 0.043 0.000 0.962 146 S HN 0.514 nan 8.310 nan 0.000 0.433 147 L N 0.868 122.103 121.223 0.019 0.000 2.450 147 L HA 0.023 4.363 4.340 0.000 0.000 0.224 147 L C 0.994 177.834 176.870 -0.051 0.000 1.149 147 L CA 0.646 55.461 54.840 -0.041 0.000 0.816 147 L CB -0.431 41.569 42.059 -0.099 0.000 0.932 147 L HN 0.157 nan 8.230 nan 0.000 0.449 148 R N 0.793 121.281 120.500 -0.021 0.000 2.205 148 R HA 0.521 4.861 4.340 0.000 0.000 0.342 148 R C -0.244 176.053 176.300 -0.005 0.000 1.058 148 R CA -0.204 55.875 56.100 -0.034 0.000 0.904 148 R CB 0.947 31.220 30.300 -0.045 0.000 1.089 148 R HN 0.014 nan 8.270 nan 0.000 0.471 149 A N 2.112 124.944 122.820 0.019 0.000 2.355 149 A HA 0.513 4.833 4.320 0.000 0.000 0.324 149 A C 0.188 177.857 177.584 0.140 0.000 1.117 149 A CA -0.763 51.298 52.037 0.041 0.000 0.785 149 A CB 1.197 20.188 19.000 -0.016 0.000 1.254 149 A HN 0.680 nan 8.150 nan 0.000 0.453 150 T N -0.032 114.558 114.554 0.060 0.000 2.849 150 T HA 0.414 4.764 4.350 0.000 0.000 0.284 150 T C -1.985 172.666 174.700 -0.082 0.000 1.004 150 T CA -1.323 60.784 62.100 0.011 0.000 1.021 150 T CB 0.660 69.501 68.868 -0.044 0.000 1.013 150 T HN 0.273 nan 8.240 nan 0.000 0.527 151 P HA -0.140 nan 4.420 nan 0.000 0.216 151 P C 1.683 178.846 177.300 -0.229 0.000 1.154 151 P CA 1.776 64.503 63.100 -0.622 0.000 0.865 151 P CB -0.305 30.907 31.700 -0.813 0.000 0.789 152 A N -0.352 122.368 122.820 -0.167 0.000 1.877 152 A HA -0.246 4.074 4.320 0.000 0.000 0.216 152 A C 2.170 179.700 177.584 -0.090 0.000 1.186 152 A CA 1.796 53.774 52.037 -0.098 0.000 0.620 152 A CB -1.264 17.691 19.000 -0.074 0.000 0.822 152 A HN 0.171 nan 8.150 nan 0.000 0.443 153 E N -0.390 119.758 120.200 -0.086 0.000 2.058 153 E HA -0.167 4.183 4.350 0.000 0.000 0.194 153 E C 2.015 178.520 176.600 -0.158 0.000 0.997 153 E CA 1.090 57.435 56.400 -0.092 0.000 0.801 153 E CB -0.249 29.413 29.700 -0.064 0.000 0.746 153 E HN 0.593 nan 8.360 nan 0.000 0.450 154 L N 0.635 121.752 121.223 -0.177 0.000 1.994 154 L HA -0.230 4.110 4.340 0.000 0.000 0.208 154 L C 2.558 179.102 176.870 -0.542 0.000 1.071 154 L CA 1.403 56.003 54.840 -0.400 0.000 0.745 154 L CB -0.157 41.742 42.059 -0.266 0.000 0.892 154 L HN 0.104 nan 8.230 nan 0.000 0.431 155 R N -0.636 119.726 120.500 -0.231 0.000 2.117 155 R HA -0.208 4.132 4.340 0.000 0.000 0.243 155 R C 2.243 178.522 176.300 -0.036 0.000 1.143 155 R CA 1.457 57.537 56.100 -0.033 0.000 0.968 155 R CB -0.429 29.895 30.300 0.039 0.000 0.863 155 R HN 0.464 nan 8.270 nan 0.000 0.444 156 A N 1.193 123.958 122.820 -0.092 0.000 1.898 156 A HA -0.123 4.197 4.320 0.000 0.000 0.216 156 A C 2.083 179.613 177.584 -0.091 0.000 1.181 156 A CA 0.798 52.796 52.037 -0.064 0.000 0.620 156 A CB -0.519 18.442 19.000 -0.066 0.000 0.819 156 A HN 0.232 nan 8.150 nan 0.000 0.442 157 L N -1.048 120.060 121.223 -0.191 0.000 1.956 157 L HA -0.195 4.145 4.340 0.000 0.000 0.216 157 L C 2.425 179.182 176.870 -0.190 0.000 1.073 157 L CA 2.385 57.077 54.840 -0.246 0.000 0.762 157 L CB -0.989 40.839 42.059 -0.384 0.000 0.889 157 L HN 0.408 nan 8.230 nan 0.000 0.433 158 F N -0.130 119.680 119.950 -0.234 0.000 2.141 158 F HA -0.259 4.268 4.527 0.000 0.000 0.300 158 F C 2.631 178.370 175.800 -0.102 0.000 1.079 158 F CA 1.295 59.160 58.000 -0.226 0.000 1.264 158 F CB -1.496 37.482 39.000 -0.037 0.000 1.011 158 F HN -0.051 nan 8.300 nan 0.000 0.487 159 V N -0.349 119.642 119.914 0.128 0.000 2.488 159 V HA -0.193 3.927 4.120 0.000 0.000 0.246 159 V C 2.365 178.488 176.094 0.049 0.000 1.046 159 V CA 1.443 63.800 62.300 0.095 0.000 1.053 159 V CB -0.435 31.431 31.823 0.071 0.000 0.679 159 V HN 0.236 nan 8.190 nan 0.000 0.458 160 R N -0.164 120.338 120.500 0.002 0.000 2.092 160 R HA -0.024 4.316 4.340 0.000 0.000 0.231 160 R C 2.336 178.631 176.300 -0.008 0.000 1.119 160 R CA 0.838 56.932 56.100 -0.011 0.000 0.970 160 R CB -0.289 29.987 30.300 -0.040 0.000 0.864 160 R HN 0.343 nan 8.270 nan 0.000 0.440 161 R N 0.124 120.586 120.500 -0.063 0.000 2.328 161 R HA -0.020 4.320 4.340 0.000 0.000 0.207 161 R C 1.011 177.402 176.300 0.152 0.000 1.056 161 R CA 0.893 56.949 56.100 -0.074 0.000 1.016 161 R CB -0.088 29.905 30.300 -0.512 0.000 0.872 161 R HN 0.523 nan 8.270 nan 0.000 0.471 162 G N 0.462 109.353 108.800 0.152 0.000 2.153 162 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 162 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 162 G C -0.329 174.753 174.900 0.304 0.000 0.994 162 G CA 0.219 45.437 45.100 0.196 0.000 0.698 162 G HN 0.209 nan 8.290 nan 0.000 0.521 163 W N -0.467 120.841 121.300 0.014 0.000 2.184 163 W HA 0.753 5.413 4.660 0.000 0.000 0.338 163 W C 1.402 177.875 176.519 -0.076 0.000 1.257 163 W CA -0.480 56.830 57.345 -0.059 0.000 1.243 163 W CB 0.393 29.770 29.460 -0.138 0.000 1.122 163 W HN 0.121 nan 8.180 nan 0.000 0.585 164 R N 0.249 120.790 120.500 0.068 0.000 3.275 164 R HA 0.174 4.514 4.340 0.000 0.000 0.154 164 R C 0.363 176.628 176.300 -0.059 0.000 0.843 164 R CA -0.501 55.607 56.100 0.013 0.000 1.027 164 R CB 0.284 30.586 30.300 0.003 0.000 1.423 164 R HN 0.194 nan 8.270 nan 0.000 0.530 165 R N 1.880 122.312 120.500 -0.113 0.000 2.265 165 R HA 0.462 4.802 4.340 0.000 0.000 0.319 165 R C -1.187 174.985 176.300 -0.214 0.000 1.006 165 R CA -0.083 55.939 56.100 -0.131 0.000 0.880 165 R CB 0.663 30.894 30.300 -0.116 0.000 1.077 165 R HN 0.103 nan 8.270 nan 0.000 0.454 166 I N 6.459 126.918 120.570 -0.184 0.000 2.548 166 I HA 0.281 4.451 4.170 0.000 0.000 0.287 166 I C -0.194 175.854 176.117 -0.114 0.000 1.103 166 I CA -0.713 60.457 61.300 -0.217 0.000 1.049 166 I CB 2.190 40.014 38.000 -0.292 0.000 1.232 166 I HN 0.493 nan 8.210 nan 0.000 0.429 167 I N 4.958 125.465 120.570 -0.105 0.000 2.441 167 I HA 0.546 4.716 4.170 0.000 0.000 0.287 167 I C 0.578 176.709 176.117 0.023 0.000 1.049 167 I CA -0.213 61.071 61.300 -0.026 0.000 1.381 167 I CB 1.170 39.155 38.000 -0.025 0.000 1.409 167 I HN 0.602 nan 8.210 nan 0.000 0.523 168 A N 7.511 130.374 122.820 0.071 0.000 2.340 168 A HA 0.562 4.882 4.320 0.000 0.000 0.331 168 A C -1.280 176.423 177.584 0.200 0.000 1.140 168 A CA -0.499 51.602 52.037 0.107 0.000 0.801 168 A CB 1.425 20.471 19.000 0.078 0.000 1.234 168 A HN 0.885 nan 8.150 nan 0.000 0.469 169 W N 3.085 124.391 121.300 0.010 0.000 2.499 169 W HA 0.390 5.050 4.660 0.000 0.000 0.320 169 W C -1.391 175.129 176.519 0.002 0.000 1.010 169 W CA -0.332 57.025 57.345 0.019 0.000 1.267 169 W CB 1.432 30.912 29.460 0.032 0.000 1.316 169 W HN 0.789 nan 8.180 nan 0.000 0.431 170 Q N 4.470 124.100 119.800 -0.284 0.000 3.135 170 Q HA 0.341 4.681 4.340 0.000 0.000 0.344 170 Q C 0.765 176.563 176.000 -0.336 0.000 1.321 170 Q CA -0.287 55.372 55.803 -0.239 0.000 1.050 170 Q CB 0.662 29.280 28.738 -0.201 0.000 1.498 170 Q HN 0.420 nan 8.270 nan 0.000 0.503 171 A N 1.469 124.142 122.820 -0.244 0.000 2.561 171 A HA -0.024 4.296 4.320 0.000 0.000 0.234 171 A C 0.930 178.480 177.584 -0.057 0.000 1.055 171 A CA 0.288 52.290 52.037 -0.058 0.000 0.756 171 A CB 0.224 19.505 19.000 0.468 0.000 0.986 171 A HN 0.837 nan 8.150 nan 0.000 0.505 172 R N 0.317 120.819 120.500 0.004 0.000 2.476 172 R HA 0.213 4.553 4.340 0.000 0.000 0.276 172 R C -0.059 176.305 176.300 0.106 0.000 0.941 172 R CA 0.337 56.454 56.100 0.028 0.000 1.088 172 R CB 0.083 30.382 30.300 -0.001 0.000 1.216 172 R HN 0.872 nan 8.270 nan 0.000 0.533 173 Q N -0.174 119.734 119.800 0.181 0.000 2.575 173 Q HA 0.557 4.897 4.340 0.000 0.000 0.290 173 Q C -3.123 173.012 176.000 0.225 0.000 0.963 173 Q CA -2.338 53.578 55.803 0.189 0.000 0.783 173 Q CB 1.505 30.331 28.738 0.147 0.000 1.467 173 Q HN -0.206 nan 8.270 nan 0.000 0.402 174 P HA 0.018 nan 4.420 nan 0.000 0.269 174 P C -1.133 175.994 177.300 -0.289 0.000 1.217 174 P CA -0.084 62.939 63.100 -0.129 0.000 0.783 174 P CB 0.402 31.985 31.700 -0.195 0.000 0.898 175 M N 2.709 121.975 119.600 -0.557 0.000 2.268 175 M HA 0.263 4.743 4.480 0.000 0.000 0.344 175 M C -0.452 175.495 176.300 -0.588 0.000 1.106 175 M CA -0.223 54.806 55.300 -0.453 0.000 1.010 175 M CB 0.678 33.006 32.600 -0.453 0.000 1.649 175 M HN 0.409 nan 8.290 nan 0.000 0.443 176 H N 2.179 121.120 119.070 -0.215 0.000 3.065 176 H HA 0.335 4.891 4.556 0.000 0.000 0.279 176 H C 0.171 175.356 175.328 -0.239 0.000 1.594 176 H CA -0.643 55.224 56.048 -0.301 0.000 1.547 176 H CB 0.761 30.123 29.762 -0.667 0.000 1.771 176 H HN 0.718 nan 8.280 nan 0.000 0.871 177 R N 0.266 120.584 120.500 -0.302 0.000 2.120 177 R HA -0.088 4.252 4.340 0.000 0.000 0.234 177 R C 1.895 177.998 176.300 -0.330 0.000 1.123 177 R CA 1.432 57.334 56.100 -0.329 0.000 0.975 177 R CB -0.236 29.746 30.300 -0.530 0.000 0.866 177 R HN 0.593 nan 8.270 nan 0.000 0.446 178 A N 1.256 123.776 122.820 -0.501 0.000 1.855 178 A HA -0.208 4.112 4.320 0.000 0.000 0.215 178 A C 2.076 179.676 177.584 0.027 0.000 1.191 178 A CA 1.432 53.235 52.037 -0.391 0.000 0.613 178 A CB -0.507 18.407 19.000 -0.143 0.000 0.829 178 A HN 0.495 nan 8.150 nan 0.000 0.442 179 Q N -0.946 118.880 119.800 0.043 0.000 2.061 179 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 179 Q C 2.070 178.023 176.000 -0.079 0.000 0.984 179 Q CA 1.996 57.755 55.803 -0.073 0.000 0.846 179 Q CB -1.124 27.414 28.738 -0.333 0.000 0.902 179 Q HN 0.786 nan 8.270 nan 0.000 0.421 180 Y N 2.280 122.498 120.300 -0.137 0.000 2.081 180 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 180 Y C 2.121 177.982 175.900 -0.064 0.000 1.163 180 Y CA 2.276 60.320 58.100 -0.093 0.000 1.135 180 Y CB -0.231 38.169 38.460 -0.099 0.000 0.970 180 Y HN 0.154 nan 8.280 nan 0.000 0.498 181 E N -0.820 119.339 120.200 -0.069 0.000 2.110 181 E HA -0.213 4.137 4.350 0.000 0.000 0.193 181 E C 1.941 178.511 176.600 -0.050 0.000 0.988 181 E CA 1.260 57.586 56.400 -0.124 0.000 0.804 181 E CB -0.403 29.362 29.700 0.108 0.000 0.745 181 E HN 0.600 nan 8.360 nan 0.000 0.458 182 F N 0.369 120.289 119.950 -0.050 0.000 2.259 182 F HA -0.149 4.378 4.527 0.000 0.000 0.298 182 F C 2.073 177.866 175.800 -0.012 0.000 1.088 182 F CA 0.751 58.771 58.000 0.034 0.000 1.358 182 F CB -0.255 38.882 39.000 0.230 0.000 1.040 182 F HN 0.016 nan 8.300 nan 0.000 0.505 183 C N 0.707 119.904 119.300 -0.172 0.000 2.436 183 C HA -0.167 4.293 4.460 0.000 0.000 0.277 183 C C 2.871 177.696 174.990 -0.276 0.000 1.241 183 C CA 1.107 59.971 59.018 -0.257 0.000 1.721 183 C CB -1.331 26.312 27.740 -0.163 0.000 2.043 183 C HN 0.522 nan 8.230 nan 0.000 0.472 184 L N 1.130 122.186 121.223 -0.279 0.000 2.013 184 L HA -0.245 4.095 4.340 0.000 0.000 0.212 184 L C 2.666 179.398 176.870 -0.230 0.000 1.073 184 L CA 2.448 57.129 54.840 -0.264 0.000 0.753 184 L CB -0.701 41.126 42.059 -0.386 0.000 0.890 184 L HN 0.569 nan 8.230 nan 0.000 0.432 185 K N -1.194 119.055 120.400 -0.251 0.000 2.167 185 K HA -0.016 4.304 4.320 0.000 0.000 0.203 185 K C 1.927 178.362 176.600 -0.274 0.000 1.052 185 K CA 1.274 57.433 56.287 -0.213 0.000 0.956 185 K CB -0.279 32.139 32.500 -0.137 0.000 0.735 185 K HN -0.023 nan 8.250 nan 0.000 0.451 186 S N 1.275 116.700 115.700 -0.457 0.000 2.368 186 S HA -0.118 4.352 4.470 0.000 0.000 0.225 186 S C 2.244 176.702 174.600 -0.235 0.000 1.030 186 S CA 1.147 59.101 58.200 -0.410 0.000 0.999 186 S CB -0.454 62.406 63.200 -0.568 0.000 0.844 186 S HN 0.548 nan 8.310 nan 0.000 0.459 187 A N 2.398 125.085 122.820 -0.221 0.000 1.877 187 A HA -0.070 4.250 4.320 0.000 0.000 0.216 187 A C 2.172 179.661 177.584 -0.159 0.000 1.186 187 A CA 1.540 53.470 52.037 -0.179 0.000 0.620 187 A CB -0.880 18.016 19.000 -0.173 0.000 0.822 187 A HN 0.644 nan 8.150 nan 0.000 0.443 188 I N -2.188 118.294 120.570 -0.147 0.000 2.315 188 I HA -0.184 3.986 4.170 0.000 0.000 0.248 188 I C 2.049 178.105 176.117 -0.103 0.000 1.117 188 I CA 2.486 63.716 61.300 -0.117 0.000 1.404 188 I CB -0.706 37.235 38.000 -0.097 0.000 1.071 188 I HN 0.461 nan 8.210 nan 0.000 0.419 189 E N 1.472 121.606 120.200 -0.109 0.000 2.150 189 E HA -0.149 4.201 4.350 0.000 0.000 0.193 189 E C 1.371 177.925 176.600 -0.076 0.000 0.985 189 E CA 0.991 57.341 56.400 -0.084 0.000 0.814 189 E CB 0.091 29.739 29.700 -0.085 0.000 0.752 189 E HN 0.590 nan 8.360 nan 0.000 0.466 190 N N 0.821 119.466 118.700 -0.091 0.000 2.235 190 N HA -0.002 4.738 4.740 0.000 0.000 0.209 190 N C -0.860 174.593 175.510 -0.094 0.000 1.122 190 N CA 0.142 53.144 53.050 -0.080 0.000 0.845 190 N CB 0.658 39.099 38.487 -0.077 0.000 1.004 190 N HN 0.158 nan 8.380 nan 0.000 0.499 191 E N 0.388 120.526 120.200 -0.103 0.000 2.199 191 E HA -0.206 4.144 4.350 0.000 0.000 0.208 191 E C -0.597 175.911 176.600 -0.153 0.000 1.310 191 E CA 0.068 56.399 56.400 -0.116 0.000 0.709 191 E CB -1.009 28.637 29.700 -0.090 0.000 1.127 191 E HN 0.402 nan 8.360 nan 0.000 0.354 192 A N 1.284 123.992 122.820 -0.186 0.000 2.413 192 A HA 0.566 4.886 4.320 0.000 0.000 0.307 192 A C 0.035 177.406 177.584 -0.356 0.000 1.087 192 A CA -0.776 51.114 52.037 -0.246 0.000 0.750 192 A CB 1.044 19.930 19.000 -0.190 0.000 1.296 192 A HN 0.213 nan 8.150 nan 0.000 0.423 193 N N -0.093 118.273 118.700 -0.558 0.000 2.424 193 N HA 0.391 5.131 4.740 0.000 0.000 0.257 193 N C -1.156 174.032 175.510 -0.536 0.000 1.250 193 N CA -0.228 52.296 53.050 -0.876 0.000 0.946 193 N CB 1.430 38.680 38.487 -2.062 0.000 1.175 193 N HN 0.502 nan 8.380 nan 0.000 0.477 194 L N 1.450 122.441 121.223 -0.388 0.000 2.362 194 L HA 0.466 4.806 4.340 0.000 0.000 0.275 194 L C -1.397 175.511 176.870 0.063 0.000 0.998 194 L CA -0.732 54.033 54.840 -0.124 0.000 0.820 194 L CB 1.475 43.462 42.059 -0.121 0.000 1.270 194 L HN 0.387 nan 8.230 nan 0.000 0.415 195 L N 5.986 127.258 121.223 0.082 0.000 2.294 195 L HA 0.544 4.884 4.340 0.000 0.000 0.283 195 L C -1.349 175.547 176.870 0.043 0.000 1.015 195 L CA -0.174 54.731 54.840 0.109 0.000 0.831 195 L CB 1.122 43.255 42.059 0.123 0.000 1.217 195 L HN 0.575 nan 8.230 nan 0.000 0.420 196 L N 5.591 126.803 121.223 -0.019 0.000 2.278 196 L HA 0.300 4.640 4.340 0.000 0.000 0.287 196 L C -0.474 176.373 176.870 -0.038 0.000 1.072 196 L CA -0.286 54.551 54.840 -0.004 0.000 0.819 196 L CB 0.225 42.242 42.059 -0.071 0.000 1.176 196 L HN 0.604 nan 8.230 nan 0.000 0.435 197 H N 3.867 122.843 119.070 -0.156 0.000 2.336 197 H HA 0.337 4.893 4.556 0.000 0.000 0.230 197 H C -2.536 172.599 175.328 -0.321 0.000 1.426 197 H CA -2.651 53.243 56.048 -0.257 0.000 1.359 197 H CB 0.503 30.134 29.762 -0.219 0.000 1.555 197 H HN 0.258 nan 8.280 nan 0.000 0.512 198 P HA 0.056 nan 4.420 nan 0.000 0.271 198 P C -0.134 176.952 177.300 -0.356 0.000 1.220 198 P CA -0.181 62.644 63.100 -0.458 0.000 0.768 198 P CB 0.743 32.004 31.700 -0.733 0.000 0.848 199 Q N 1.435 121.079 119.800 -0.260 0.000 2.274 199 Q HA 0.113 4.453 4.340 0.000 0.000 0.280 199 Q C 0.512 176.409 176.000 -0.173 0.000 1.047 199 Q CA 0.521 56.197 55.803 -0.212 0.000 0.907 199 Q CB 0.330 28.991 28.738 -0.128 0.000 1.171 199 Q HN 0.226 nan 8.270 nan 0.000 0.381 200 V N 2.343 122.122 119.914 -0.224 0.000 3.330 200 V HA 0.220 4.340 4.120 0.000 0.000 0.309 200 V C 0.412 176.229 176.094 -0.461 0.000 1.481 200 V CA 0.230 62.347 62.300 -0.304 0.000 1.068 200 V CB 0.906 32.485 31.823 -0.405 0.000 0.935 200 V HN 0.849 nan 8.190 nan 0.000 0.453 201 G N 0.229 108.900 108.800 -0.215 0.000 2.354 201 G HA2 0.528 4.488 3.960 0.000 0.000 0.266 201 G HA3 0.528 4.488 3.960 0.000 0.000 0.266 201 G C 0.201 174.915 174.900 -0.311 0.000 1.242 201 G CA 0.841 45.877 45.100 -0.108 0.000 0.923 201 G HN 0.603 nan 8.290 nan 0.000 0.476 202 G N 1.031 109.441 108.800 -0.650 0.000 2.554 202 G HA2 0.484 4.444 3.960 0.000 0.000 0.306 202 G HA3 0.484 4.444 3.960 0.000 0.000 0.306 202 G C -1.995 172.419 174.900 -0.809 0.000 1.320 202 G CA -0.586 43.727 45.100 -1.312 0.000 0.800 202 G HN 0.679 nan 8.290 nan 0.000 0.481 203 D N -1.340 118.635 120.400 -0.708 0.000 2.419 203 D HA 0.445 5.085 4.640 0.000 0.000 0.234 203 D C 1.991 178.311 176.300 0.034 0.000 1.014 203 D CA -0.492 53.403 54.000 -0.175 0.000 0.919 203 D CB 1.750 42.471 40.800 -0.133 0.000 1.366 203 D HN 0.500 nan 8.370 nan 0.000 0.490 204 I N -0.743 119.901 120.570 0.123 0.000 2.623 204 I HA -0.138 4.032 4.170 0.000 0.000 0.261 204 I C 1.183 177.315 176.117 0.025 0.000 1.204 204 I CA 1.442 62.811 61.300 0.115 0.000 1.444 204 I CB -0.285 37.765 38.000 0.083 0.000 1.094 204 I HN 0.299 nan 8.210 nan 0.000 0.451 205 T N -0.637 113.931 114.554 0.022 0.000 3.250 205 T HA 0.196 4.546 4.350 0.000 0.000 0.265 205 T C 1.895 176.610 174.700 0.025 0.000 0.973 205 T CA 0.955 63.067 62.100 0.021 0.000 1.040 205 T CB -0.313 68.579 68.868 0.040 0.000 1.167 205 T HN 0.479 nan 8.240 nan 0.000 0.471 206 E N 1.239 121.457 120.200 0.031 0.000 2.065 206 E HA 0.219 4.569 4.350 0.000 0.000 0.201 206 E C 1.285 177.889 176.600 0.006 0.000 1.016 206 E CA 1.688 58.139 56.400 0.084 0.000 0.818 206 E CB -0.769 29.066 29.700 0.224 0.000 0.749 206 E HN 0.935 nan 8.360 nan 0.000 0.453 207 A N -0.246 122.449 122.820 -0.209 0.000 3.409 207 A HA 0.563 4.883 4.320 0.000 0.000 0.282 207 A C -2.626 174.895 177.584 -0.105 0.000 1.064 207 A CA -0.561 51.375 52.037 -0.168 0.000 0.889 207 A CB 1.047 19.870 19.000 -0.295 0.000 1.251 207 A HN 0.110 nan 8.150 nan 0.000 0.538 208 P HA 0.223 nan 4.420 nan 0.000 0.235 208 P C 1.073 178.366 177.300 -0.012 0.000 1.725 208 P CA 0.712 63.805 63.100 -0.013 0.000 0.894 208 P CB 0.676 32.347 31.700 -0.047 0.000 1.704 209 A N -0.449 122.376 122.820 0.010 0.000 2.095 209 A HA -0.092 4.228 4.320 0.000 0.000 0.212 209 A C 1.708 179.336 177.584 0.073 0.000 1.162 209 A CA 0.346 52.413 52.037 0.050 0.000 0.753 209 A CB -1.159 17.885 19.000 0.072 0.000 0.840 209 A HN 0.320 nan 8.150 nan 0.000 0.468 210 Y N -2.224 118.103 120.300 0.044 0.000 2.333 210 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 210 Y C 1.644 177.568 175.900 0.039 0.000 1.144 210 Y CA 0.892 58.980 58.100 -0.020 0.000 1.228 210 Y CB -0.951 37.418 38.460 -0.151 0.000 0.985 210 Y HN 0.160 nan 8.280 nan 0.000 0.542 211 F N 1.557 121.266 119.950 -0.402 0.000 2.095 211 F HA -0.054 4.473 4.527 0.000 0.000 0.298 211 F C 2.760 178.596 175.800 0.059 0.000 1.104 211 F CA 1.837 59.766 58.000 -0.118 0.000 1.232 211 F CB -0.968 37.883 39.000 -0.249 0.000 0.987 211 F HN 0.223 nan 8.300 nan 0.000 0.475 212 G N 0.025 108.948 108.800 0.206 0.000 2.440 212 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 212 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 212 G C 1.764 176.755 174.900 0.151 0.000 1.154 212 G CA 0.770 45.964 45.100 0.156 0.000 0.767 212 G HN 0.325 nan 8.290 nan 0.000 0.552 213 L N 0.425 121.742 121.223 0.158 0.000 1.989 213 L HA -0.111 4.229 4.340 0.000 0.000 0.211 213 L C 3.027 180.024 176.870 0.210 0.000 1.071 213 L CA 1.425 56.380 54.840 0.192 0.000 0.749 213 L CB -0.387 41.774 42.059 0.170 0.000 0.890 213 L HN 0.170 nan 8.230 nan 0.000 0.431 214 V N -0.209 119.762 119.914 0.094 0.000 2.343 214 V HA -0.306 3.814 4.120 0.000 0.000 0.247 214 V C 2.618 178.710 176.094 -0.004 0.000 1.051 214 V CA 1.981 64.235 62.300 -0.076 0.000 1.036 214 V CB -0.688 30.856 31.823 -0.465 0.000 0.654 214 V HN 0.455 nan 8.190 nan 0.000 0.451 215 R N 0.535 121.081 120.500 0.076 0.000 2.115 215 R HA -0.142 4.198 4.340 0.000 0.000 0.230 215 R C 2.569 178.911 176.300 0.069 0.000 1.111 215 R CA 1.519 57.673 56.100 0.090 0.000 0.976 215 R CB -0.290 30.099 30.300 0.148 0.000 0.870 215 R HN 0.693 nan 8.270 nan 0.000 0.445 216 S N -0.904 114.842 115.700 0.077 0.000 2.428 216 S HA -0.083 4.387 4.470 0.000 0.000 0.230 216 S C 1.690 176.227 174.600 -0.106 0.000 1.014 216 S CA 0.639 58.833 58.200 -0.011 0.000 0.957 216 S CB -0.293 62.889 63.200 -0.030 0.000 0.784 216 S HN 0.250 nan 8.310 nan 0.000 0.499 217 F N 1.602 121.521 119.950 -0.052 0.000 2.187 217 F HA 0.293 4.820 4.527 0.000 0.000 0.295 217 F C 2.145 177.909 175.800 -0.061 0.000 1.091 217 F CA 0.772 58.738 58.000 -0.057 0.000 1.308 217 F CB -0.376 38.580 39.000 -0.073 0.000 1.030 217 F HN 0.151 nan 8.300 nan 0.000 0.487 218 L N -0.592 120.686 121.223 0.091 0.000 2.187 218 L HA -0.232 4.108 4.340 0.000 0.000 0.213 218 L C 2.600 179.472 176.870 0.004 0.000 1.100 218 L CA 1.021 55.878 54.840 0.029 0.000 0.765 218 L CB -0.882 41.180 42.059 0.005 0.000 0.904 218 L HN 0.145 nan 8.230 nan 0.000 0.437 219 A N 0.421 123.230 122.820 -0.019 0.000 1.930 219 A HA -0.145 4.175 4.320 0.000 0.000 0.217 219 A C 2.091 179.607 177.584 -0.115 0.000 1.175 219 A CA 1.750 53.757 52.037 -0.050 0.000 0.627 219 A CB -0.487 18.486 19.000 -0.044 0.000 0.815 219 A HN 0.580 nan 8.150 nan 0.000 0.443 220 I N -3.685 116.790 120.570 -0.158 0.000 4.018 220 I HA 0.289 4.459 4.170 0.000 0.000 0.337 220 I C 1.744 177.788 176.117 -0.123 0.000 1.327 220 I CA 0.199 61.323 61.300 -0.292 0.000 1.100 220 I CB 0.043 37.793 38.000 -0.417 0.000 1.025 220 I HN 0.210 nan 8.210 nan 0.000 0.396 221 R N 1.477 121.992 120.500 0.024 0.000 2.127 221 R HA -0.190 4.150 4.340 0.000 0.000 0.238 221 R C 1.086 177.479 176.300 0.156 0.000 1.134 221 R CA 2.338 58.539 56.100 0.168 0.000 0.975 221 R CB -0.223 30.134 30.300 0.095 0.000 0.865 221 R HN 0.391 nan 8.270 nan 0.000 0.447 222 D N -0.102 120.306 120.400 0.012 0.000 2.310 222 D HA -0.075 4.565 4.640 0.000 0.000 0.212 222 D C 1.312 177.578 176.300 -0.056 0.000 0.965 222 D CA 0.595 54.592 54.000 -0.006 0.000 0.879 222 D CB 0.056 40.835 40.800 -0.036 0.000 0.921 222 D HN 0.120 nan 8.370 nan 0.000 0.510 223 R N -0.244 120.135 120.500 -0.201 0.000 2.339 223 R HA 0.067 4.407 4.340 0.000 0.000 0.199 223 R C -0.136 176.059 176.300 -0.176 0.000 1.018 223 R CA 0.148 56.020 56.100 -0.381 0.000 1.036 223 R CB -0.263 29.403 30.300 -1.056 0.000 0.899 223 R HN 0.208 nan 8.270 nan 0.000 0.473 224 F N 1.063 121.044 119.950 0.052 0.000 2.450 224 F HA 0.356 4.883 4.527 0.000 0.000 0.332 224 F C -1.761 174.078 175.800 0.064 0.000 1.093 224 F CA -2.970 55.098 58.000 0.114 0.000 1.003 224 F CB 1.135 40.186 39.000 0.086 0.000 1.151 224 F HN -0.222 nan 8.300 nan 0.000 0.474 225 P HA 0.097 nan 4.420 nan 0.000 0.267 225 P C -0.121 177.280 177.300 0.169 0.000 1.209 225 P CA 0.206 63.398 63.100 0.152 0.000 0.763 225 P CB 0.931 32.691 31.700 0.100 0.000 0.816 226 A N 4.480 127.382 122.820 0.136 0.000 1.898 226 A HA -0.079 4.241 4.320 0.000 0.000 0.216 226 A C 1.955 179.646 177.584 0.178 0.000 1.181 226 A CA 1.745 53.866 52.037 0.140 0.000 0.620 226 A CB -1.316 17.744 19.000 0.101 0.000 0.819 226 A HN 0.524 nan 8.150 nan 0.000 0.442 227 A N -2.035 120.878 122.820 0.156 0.000 2.235 227 A HA 0.240 4.560 4.320 0.000 0.000 0.208 227 A C 1.601 179.322 177.584 0.229 0.000 1.172 227 A CA 1.589 53.743 52.037 0.196 0.000 0.786 227 A CB -0.415 18.658 19.000 0.121 0.000 0.804 227 A HN 0.339 nan 8.150 nan 0.000 0.479 228 T N -1.152 113.512 114.554 0.184 0.000 3.087 228 T HA 0.193 4.543 4.350 0.000 0.000 0.283 228 T C -0.029 174.675 174.700 0.006 0.000 0.956 228 T CA 0.539 62.620 62.100 -0.031 0.000 0.894 228 T CB 0.379 69.203 68.868 -0.072 0.000 1.160 228 T HN 0.314 nan 8.240 nan 0.000 0.532 229 T N 1.700 116.440 114.554 0.310 0.000 2.900 229 T HA 0.654 5.004 4.350 0.000 0.000 0.295 229 T C -1.385 173.559 174.700 0.407 0.000 1.044 229 T CA -0.724 61.533 62.100 0.261 0.000 0.995 229 T CB 2.539 71.458 68.868 0.085 0.000 1.072 229 T HN -0.174 nan 8.240 nan 0.000 0.473 230 Q N 1.446 121.432 119.800 0.311 0.000 2.359 230 Q HA 0.566 4.906 4.340 0.000 0.000 0.274 230 Q C -1.707 174.299 176.000 0.009 0.000 1.074 230 Q CA -0.806 55.068 55.803 0.118 0.000 0.810 230 Q CB 3.007 31.793 28.738 0.080 0.000 1.342 230 Q HN 0.574 nan 8.270 nan 0.000 0.427 231 L N 0.966 122.162 121.223 -0.044 0.000 2.329 231 L HA 0.776 5.116 4.340 0.000 0.000 0.279 231 L C -0.878 175.933 176.870 -0.098 0.000 1.014 231 L CA 0.211 55.004 54.840 -0.078 0.000 0.814 231 L CB 1.926 43.946 42.059 -0.065 0.000 1.257 231 L HN 0.535 nan 8.230 nan 0.000 0.424 232 S N 3.597 119.240 115.700 -0.095 0.000 2.565 232 S HA 0.716 5.186 4.470 0.000 0.000 0.269 232 S C -1.401 173.170 174.600 -0.049 0.000 1.153 232 S CA -0.699 57.458 58.200 -0.072 0.000 0.835 232 S CB 0.972 64.118 63.200 -0.090 0.000 1.122 232 S HN 0.607 nan 8.310 nan 0.000 0.462 233 L N 2.763 123.916 121.223 -0.117 0.000 2.334 233 L HA 0.613 4.953 4.340 0.000 0.000 0.275 233 L C -0.462 176.195 176.870 -0.355 0.000 1.036 233 L CA -0.743 53.950 54.840 -0.245 0.000 0.807 233 L CB 1.302 43.211 42.059 -0.249 0.000 1.231 233 L HN 0.472 nan 8.230 nan 0.000 0.438 234 L N 4.981 125.871 121.223 -0.555 0.000 2.324 234 L HA 0.456 4.796 4.340 0.000 0.000 0.274 234 L C -2.403 174.254 176.870 -0.354 0.000 1.012 234 L CA -1.575 52.864 54.840 -0.668 0.000 0.859 234 L CB 1.844 43.299 42.059 -1.007 0.000 1.224 234 L HN 0.319 nan 8.230 nan 0.000 0.429 235 P HA 0.370 nan 4.420 nan 0.000 0.277 235 P C -0.852 176.417 177.300 -0.051 0.000 1.354 235 P CA 0.064 63.071 63.100 -0.155 0.000 0.891 235 P CB 0.899 32.547 31.700 -0.086 0.000 1.058 236 A N 4.756 127.558 122.820 -0.030 0.000 2.549 236 A HA 0.672 4.992 4.320 0.000 0.000 0.291 236 A C -3.227 174.422 177.584 0.107 0.000 1.034 236 A CA -1.187 50.887 52.037 0.062 0.000 0.655 236 A CB 0.559 19.581 19.000 0.037 0.000 1.299 236 A HN 0.155 nan 8.150 nan 0.000 0.427 237 P HA 0.577 nan 4.420 nan 0.000 0.284 237 P C -2.756 174.603 177.300 0.099 0.000 1.258 237 P CA -1.618 61.609 63.100 0.210 0.000 0.824 237 P CB -0.060 31.775 31.700 0.225 0.000 1.038 238 P HA 0.142 nan 4.420 nan 0.000 0.266 238 P C -2.188 175.140 177.300 0.046 0.000 1.195 238 P CA -0.380 62.741 63.100 0.035 0.000 0.768 238 P CB -1.020 30.701 31.700 0.035 0.000 0.838 239 P HA 0.291 nan 4.420 nan 0.000 0.293 239 P C -0.598 176.717 177.300 0.025 0.000 1.304 239 P CA -0.298 62.820 63.100 0.030 0.000 0.767 239 P CB 0.599 32.312 31.700 0.021 0.000 1.247 240 E N -0.338 119.875 120.200 0.023 0.000 2.156 240 E HA 0.446 4.796 4.350 0.000 0.000 0.279 240 E C -0.428 176.181 176.600 0.014 0.000 0.965 240 E CA -0.703 55.710 56.400 0.021 0.000 0.789 240 E CB 1.133 30.849 29.700 0.026 0.000 1.098 240 E HN 0.462 nan 8.360 nan 0.000 0.397 241 A N 3.087 125.913 122.820 0.012 0.000 2.563 241 A HA 0.208 4.528 4.320 0.000 0.000 0.256 241 A C 0.577 178.165 177.584 0.007 0.000 1.056 241 A CA 0.938 52.978 52.037 0.005 0.000 0.775 241 A CB -0.121 18.883 19.000 0.007 0.000 0.973 241 A HN 0.482 nan 8.150 nan 0.000 0.516 242 S N 1.320 117.022 115.700 0.003 0.000 2.757 242 S HA 0.721 5.191 4.470 0.000 0.000 0.285 242 S C 0.817 175.418 174.600 0.002 0.000 1.196 242 S CA 0.318 58.521 58.200 0.006 0.000 0.856 242 S CB 0.629 63.834 63.200 0.008 0.000 1.212 242 S HN 1.296 nan 8.310 nan 0.000 0.516 243 G N 0.434 109.238 108.800 0.006 0.000 2.724 243 G HA2 0.141 4.101 3.960 0.000 0.000 0.205 243 G HA3 0.141 4.101 3.960 0.000 0.000 0.205 243 G C 0.974 175.880 174.900 0.009 0.000 1.112 243 G CA -0.003 45.101 45.100 0.007 0.000 0.793 243 G HN 0.566 nan 8.290 nan 0.000 0.526 244 R N 1.834 122.340 120.500 0.010 0.000 2.066 244 R HA 0.197 4.537 4.340 0.000 0.000 0.232 244 R C 2.758 179.034 176.300 -0.040 0.000 1.131 244 R CA 1.417 57.515 56.100 -0.003 0.000 0.955 244 R CB -1.262 29.034 30.300 -0.007 0.000 0.851 244 R HN 0.254 nan 8.270 nan 0.000 0.432 245 A N 1.315 124.119 122.820 -0.027 0.000 1.908 245 A HA -0.116 4.204 4.320 0.000 0.000 0.218 245 A C 2.136 179.697 177.584 -0.038 0.000 1.181 245 A CA 1.418 53.437 52.037 -0.031 0.000 0.627 245 A CB -0.688 18.305 19.000 -0.011 0.000 0.818 245 A HN 0.299 nan 8.150 nan 0.000 0.445 246 L N -0.710 120.495 121.223 -0.029 0.000 2.141 246 L HA -0.071 4.269 4.340 0.000 0.000 0.209 246 L C 2.233 179.078 176.870 -0.042 0.000 1.094 246 L CA 1.274 56.094 54.840 -0.033 0.000 0.763 246 L CB -0.275 41.770 42.059 -0.023 0.000 0.908 246 L HN 0.428 nan 8.230 nan 0.000 0.437 247 L N -0.630 120.569 121.223 -0.040 0.000 2.201 247 L HA -0.227 4.113 4.340 0.000 0.000 0.212 247 L C 2.455 179.247 176.870 -0.129 0.000 1.105 247 L CA 0.610 55.425 54.840 -0.043 0.000 0.775 247 L CB -0.218 41.873 42.059 0.054 0.000 0.913 247 L HN 0.343 nan 8.230 nan 0.000 0.440 248 L N -0.337 120.785 121.223 -0.168 0.000 2.044 248 L HA -0.195 4.145 4.340 0.000 0.000 0.205 248 L C 2.811 179.621 176.870 -0.100 0.000 1.075 248 L CA 1.352 56.049 54.840 -0.238 0.000 0.747 248 L CB -0.147 41.804 42.059 -0.179 0.000 0.903 248 L HN 0.225 nan 8.230 nan 0.000 0.435 249 R N -0.405 120.069 120.500 -0.044 0.000 2.096 249 R HA -0.160 4.180 4.340 0.000 0.000 0.235 249 R C 2.296 178.595 176.300 -0.002 0.000 1.127 249 R CA 1.328 57.426 56.100 -0.004 0.000 0.968 249 R CB -0.441 29.844 30.300 -0.026 0.000 0.861 249 R HN 0.436 nan 8.270 nan 0.000 0.440 250 A N 1.105 123.902 122.820 -0.039 0.000 1.940 250 A HA -0.158 4.162 4.320 0.000 0.000 0.219 250 A C 2.096 179.644 177.584 -0.060 0.000 1.176 250 A CA 1.289 53.301 52.037 -0.041 0.000 0.631 250 A CB -0.465 18.497 19.000 -0.063 0.000 0.814 250 A HN 0.199 nan 8.150 nan 0.000 0.446 251 I N -0.200 120.294 120.570 -0.127 0.000 2.286 251 I HA -0.165 4.005 4.170 0.000 0.000 0.245 251 I C 2.558 178.691 176.117 0.025 0.000 1.104 251 I CA 1.479 62.668 61.300 -0.185 0.000 1.397 251 I CB -0.439 37.322 38.000 -0.397 0.000 1.072 251 I HN 0.344 nan 8.210 nan 0.000 0.417 252 V N 0.484 120.467 119.914 0.115 0.000 2.515 252 V HA -0.133 3.987 4.120 0.000 0.000 0.250 252 V C 2.577 178.876 176.094 0.341 0.000 1.058 252 V CA 1.669 64.122 62.300 0.254 0.000 1.064 252 V CB -0.693 31.303 31.823 0.288 0.000 0.675 252 V HN 0.301 nan 8.190 nan 0.000 0.461 253 A N 0.733 123.683 122.820 0.216 0.000 1.908 253 A HA -0.227 4.093 4.320 0.000 0.000 0.218 253 A C 2.507 180.224 177.584 0.222 0.000 1.181 253 A CA 2.133 54.301 52.037 0.219 0.000 0.627 253 A CB -0.775 18.294 19.000 0.115 0.000 0.818 253 A HN 0.646 nan 8.150 nan 0.000 0.445 254 R N -0.392 120.195 120.500 0.145 0.000 2.081 254 R HA -0.142 4.198 4.340 0.000 0.000 0.235 254 R C 1.568 177.970 176.300 0.170 0.000 1.131 254 R CA 1.648 57.827 56.100 0.133 0.000 0.960 254 R CB -0.295 30.051 30.300 0.076 0.000 0.856 254 R HN 0.505 nan 8.270 nan 0.000 0.436 255 N N -0.153 118.650 118.700 0.172 0.000 2.309 255 N HA -0.125 4.615 4.740 0.000 0.000 0.182 255 N C 1.196 176.715 175.510 0.015 0.000 1.018 255 N CA 0.993 54.099 53.050 0.093 0.000 0.876 255 N CB -0.133 38.385 38.487 0.053 0.000 0.972 255 N HN 0.199 nan 8.380 nan 0.000 0.434 256 F N -0.242 119.780 119.950 0.120 0.000 2.710 256 F HA 0.177 4.704 4.527 0.000 0.000 0.298 256 F C 1.876 177.801 175.800 0.208 0.000 1.137 256 F CA 0.693 58.767 58.000 0.125 0.000 1.444 256 F CB 0.254 39.341 39.000 0.145 0.000 1.111 256 F HN 0.135 nan 8.300 nan 0.000 0.580 257 G N -1.335 107.677 108.800 0.354 0.000 2.260 257 G HA2 -0.216 3.744 3.960 0.000 0.000 0.179 257 G HA3 -0.216 3.744 3.960 0.000 0.000 0.179 257 G C -0.079 174.945 174.900 0.207 0.000 1.002 257 G CA -0.304 44.998 45.100 0.337 0.000 0.677 257 G HN 0.184 nan 8.290 nan 0.000 0.486 258 C N 2.170 121.589 119.300 0.198 0.000 2.463 258 C HA 0.650 5.110 4.460 0.000 0.000 0.380 258 C C 1.878 176.905 174.990 0.061 0.000 1.264 258 C CA 0.439 59.509 59.018 0.087 0.000 2.161 258 C CB 1.131 28.929 27.740 0.098 0.000 2.515 258 C HN 0.820 nan 8.230 nan 0.000 0.565 259 S N 0.803 116.512 115.700 0.016 0.000 2.539 259 S HA 0.412 4.882 4.470 0.000 0.000 0.221 259 S C -0.227 174.377 174.600 0.006 0.000 0.987 259 S CA -0.068 58.141 58.200 0.014 0.000 0.929 259 S CB -0.315 62.887 63.200 0.002 0.000 0.832 259 S HN 0.609 nan 8.310 nan 0.000 0.492 260 L N 1.337 122.564 121.223 0.007 0.000 2.409 260 L HA 0.647 4.987 4.340 0.000 0.000 0.262 260 L C -0.876 176.016 176.870 0.037 0.000 0.992 260 L CA -0.489 54.360 54.840 0.015 0.000 0.817 260 L CB 2.362 44.422 42.059 0.000 0.000 1.350 260 L HN 0.167 nan 8.230 nan 0.000 0.411 261 L N 3.105 124.356 121.223 0.047 0.000 2.436 261 L HA 0.595 4.935 4.340 0.000 0.000 0.268 261 L C -1.119 175.799 176.870 0.080 0.000 0.974 261 L CA -0.444 54.427 54.840 0.052 0.000 0.826 261 L CB 2.108 44.180 42.059 0.021 0.000 1.291 261 L HN 0.573 nan 8.230 nan 0.000 0.406 262 I N 3.397 124.033 120.570 0.111 0.000 2.440 262 I HA 0.581 4.751 4.170 0.000 0.000 0.294 262 I C 0.314 176.412 176.117 -0.030 0.000 0.995 262 I CA -0.098 61.307 61.300 0.175 0.000 1.306 262 I CB 1.841 40.122 38.000 0.468 0.000 1.407 262 I HN 0.715 nan 8.210 nan 0.000 0.501 287 P HA 0.383 nan 4.420 nan 0.000 0.266 287 P C 0.254 177.548 177.300 -0.010 0.000 1.561 287 P CA 0.664 63.763 63.100 -0.002 0.000 1.089 287 P CB 1.005 32.706 31.700 0.002 0.000 1.534 288 S N -0.232 115.461 115.700 -0.012 0.000 2.605 288 S HA 0.019 4.489 4.470 0.000 0.000 0.217 288 S C 1.409 175.990 174.600 -0.032 0.000 0.958 288 S CA 0.418 58.606 58.200 -0.020 0.000 0.919 288 S CB -0.281 62.912 63.200 -0.013 0.000 0.780 288 S HN 0.054 nan 8.310 nan 0.000 0.507 289 V N -0.965 118.932 119.914 -0.029 0.000 2.795 289 V HA 0.465 4.585 4.120 0.000 0.000 0.243 289 V C 2.373 178.436 176.094 -0.052 0.000 1.069 289 V CA 0.902 63.176 62.300 -0.042 0.000 1.089 289 V CB -1.087 30.723 31.823 -0.023 0.000 0.756 289 V HN 0.322 nan 8.190 nan 0.000 0.471 290 A N 0.796 123.597 122.820 -0.032 0.000 2.076 290 A HA -0.093 4.227 4.320 0.000 0.000 0.220 290 A C 2.270 179.829 177.584 -0.042 0.000 1.160 290 A CA 2.460 54.480 52.037 -0.028 0.000 0.653 290 A CB -1.020 17.974 19.000 -0.010 0.000 0.801 290 A HN 0.931 nan 8.150 nan 0.000 0.455 291 E N -0.089 120.081 120.200 -0.049 0.000 2.085 291 E HA -0.245 4.105 4.350 0.000 0.000 0.194 291 E C 2.093 178.629 176.600 -0.108 0.000 0.994 291 E CA 1.871 58.232 56.400 -0.065 0.000 0.801 291 E CB -0.444 29.219 29.700 -0.062 0.000 0.743 291 E HN 0.478 nan 8.360 nan 0.000 0.453 292 R N -1.021 119.384 120.500 -0.159 0.000 2.312 292 R HA 0.464 4.804 4.340 0.000 0.000 0.205 292 R C 1.951 178.084 176.300 -0.278 0.000 0.904 292 R CA 0.978 56.904 56.100 -0.290 0.000 1.052 292 R CB -0.110 29.927 30.300 -0.437 0.000 1.014 292 R HN 0.426 nan 8.270 nan 0.000 0.503 293 A N -0.377 122.345 122.820 -0.163 0.000 1.881 293 A HA 0.047 4.367 4.320 0.000 0.000 0.210 293 A C 1.889 179.422 177.584 -0.084 0.000 1.239 293 A CA 0.753 52.719 52.037 -0.120 0.000 0.629 293 A CB -0.415 18.540 19.000 -0.075 0.000 0.906 293 A HN 0.251 nan 8.150 nan 0.000 0.460 294 E N 0.558 120.720 120.200 -0.064 0.000 2.130 294 E HA -0.217 4.133 4.350 0.000 0.000 0.196 294 E C 2.121 178.697 176.600 -0.040 0.000 0.998 294 E CA 2.645 59.022 56.400 -0.039 0.000 0.806 294 E CB -0.446 29.235 29.700 -0.033 0.000 0.738 294 E HN 0.503 nan 8.360 nan 0.000 0.459 295 K N 1.238 121.597 120.400 -0.069 0.000 2.015 295 K HA -0.178 4.142 4.320 0.000 0.000 0.216 295 K C 2.097 178.687 176.600 -0.016 0.000 1.052 295 K CA 2.103 58.351 56.287 -0.065 0.000 0.937 295 K CB -1.782 30.633 32.500 -0.141 0.000 0.719 295 K HN 0.593 nan 8.250 nan 0.000 0.446 296 I N -3.380 117.172 120.570 -0.030 0.000 3.334 296 I HA 0.272 4.442 4.170 0.000 0.000 0.282 296 I C 1.436 177.594 176.117 0.068 0.000 1.313 296 I CA 1.168 62.511 61.300 0.072 0.000 1.396 296 I CB -0.390 37.589 38.000 -0.034 0.000 1.054 296 I HN 0.500 nan 8.210 nan 0.000 0.495 297 G N 1.158 109.973 108.800 0.025 0.000 2.168 297 G HA2 -0.193 3.767 3.960 0.000 0.000 0.197 297 G HA3 -0.193 3.767 3.960 0.000 0.000 0.197 297 G C -0.037 174.872 174.900 0.016 0.000 0.997 297 G CA 0.004 45.123 45.100 0.032 0.000 0.658 297 G HN 0.496 nan 8.290 nan 0.000 0.513 298 V N 1.476 121.387 119.914 -0.004 0.000 2.376 298 V HA 0.715 4.835 4.120 0.000 0.000 0.287 298 V C 0.526 176.615 176.094 -0.008 0.000 1.015 298 V CA -1.039 61.259 62.300 -0.003 0.000 0.834 298 V CB 1.226 33.046 31.823 -0.005 0.000 1.001 298 V HN 0.352 nan 8.190 nan 0.000 0.428 299 R N 6.809 127.309 120.500 -0.000 0.000 2.267 299 R HA 0.445 4.785 4.340 0.000 0.000 0.319 299 R C -0.557 175.752 176.300 0.015 0.000 1.067 299 R CA -0.442 55.660 56.100 0.003 0.000 0.936 299 R CB 0.759 31.061 30.300 0.004 0.000 1.006 299 R HN 0.835 nan 8.270 nan 0.000 0.452 300 L N 5.506 126.739 121.223 0.017 0.000 2.280 300 L HA 0.539 4.879 4.340 0.000 0.000 0.287 300 L C -0.023 176.884 176.870 0.062 0.000 1.023 300 L CA -0.869 53.992 54.840 0.034 0.000 0.819 300 L CB 1.215 43.283 42.059 0.016 0.000 1.212 300 L HN 0.572 nan 8.230 nan 0.000 0.420 301 I N 1.671 122.304 120.570 0.105 0.000 2.428 301 I HA 0.795 4.965 4.170 0.000 0.000 0.296 301 I C -0.013 176.230 176.117 0.209 0.000 0.985 301 I CA -0.367 61.028 61.300 0.159 0.000 1.260 301 I CB 1.803 39.923 38.000 0.200 0.000 1.389 301 I HN 0.829 nan 8.210 nan 0.000 0.484 302 A N 5.591 128.526 122.820 0.192 0.000 2.293 302 A HA 0.419 4.739 4.320 0.000 0.000 0.302 302 A C -1.194 176.494 177.584 0.174 0.000 1.119 302 A CA -0.457 51.675 52.037 0.158 0.000 0.823 302 A CB 0.598 19.646 19.000 0.080 0.000 1.097 302 A HN 0.770 nan 8.150 nan 0.000 0.491 303 Y N 3.380 123.651 120.300 -0.049 0.000 2.383 303 Y HA 0.519 5.069 4.550 0.000 0.000 0.344 303 Y C -2.064 173.681 175.900 -0.258 0.000 0.986 303 Y CA -2.500 55.429 58.100 -0.284 0.000 1.175 303 Y CB 0.542 38.951 38.460 -0.084 0.000 1.152 303 Y HN 0.543 nan 8.280 nan 0.000 0.511 304 P HA 0.408 nan 4.420 nan 0.000 0.281 304 P C -0.938 175.999 177.300 -0.605 0.000 1.281 304 P CA -0.688 62.107 63.100 -0.508 0.000 0.811 304 P CB 0.499 31.994 31.700 -0.342 0.000 1.154 305 R N 1.404 121.717 120.500 -0.312 0.000 2.399 305 R HA 0.216 4.556 4.340 0.000 0.000 0.324 305 R C 0.542 176.714 176.300 -0.214 0.000 1.030 305 R CA -0.005 55.959 56.100 -0.226 0.000 0.984 305 R CB -1.315 28.925 30.300 -0.101 0.000 0.961 305 R HN 0.385 nan 8.270 nan 0.000 0.433 306 M N 2.798 122.265 119.600 -0.220 0.000 2.217 306 M HA 0.354 4.834 4.480 0.000 0.000 0.354 306 M C 0.170 176.525 176.300 0.092 0.000 1.225 306 M CA -0.835 54.444 55.300 -0.035 0.000 1.137 306 M CB 0.962 33.577 32.600 0.026 0.000 1.576 306 M HN 0.595 nan 8.290 nan 0.000 0.461 307 V N 1.857 121.834 119.914 0.106 0.000 2.823 307 V HA 0.519 4.639 4.120 0.000 0.000 0.312 307 V C -1.251 174.845 176.094 0.003 0.000 1.072 307 V CA -1.082 61.256 62.300 0.063 0.000 0.937 307 V CB 1.947 33.750 31.823 -0.034 0.000 1.013 307 V HN 0.731 nan 8.190 nan 0.000 0.430 308 Y N 3.664 123.755 120.300 -0.348 0.000 2.393 308 Y HA 0.607 5.157 4.550 0.000 0.000 0.338 308 Y C -0.066 175.535 175.900 -0.498 0.000 1.029 308 Y CA -0.728 56.941 58.100 -0.719 0.000 1.239 308 Y CB 1.137 38.916 38.460 -1.136 0.000 1.170 308 Y HN 0.588 nan 8.280 nan 0.000 0.515 309 V N 8.138 127.528 119.914 -0.874 0.000 2.288 309 V HA 0.086 4.206 4.120 0.000 0.000 0.266 309 V C 1.166 176.712 176.094 -0.914 0.000 1.048 309 V CA -0.364 61.524 62.300 -0.686 0.000 0.842 309 V CB 0.755 32.355 31.823 -0.372 0.000 1.064 309 V HN 0.932 nan 8.190 nan 0.000 0.472 310 E N 2.817 122.493 120.200 -0.872 0.000 2.097 310 E HA -0.267 4.083 4.350 0.000 0.000 0.196 310 E C 1.138 177.518 176.600 -0.368 0.000 1.000 310 E CA 2.055 58.065 56.400 -0.651 0.000 0.804 310 E CB 0.191 29.690 29.700 -0.335 0.000 0.740 310 E HN 0.858 nan 8.360 nan 0.000 0.454 311 D N -0.827 119.400 120.400 -0.289 0.000 2.351 311 D HA -0.088 4.552 4.640 0.000 0.000 0.216 311 D C 1.206 177.409 176.300 -0.160 0.000 0.968 311 D CA 0.774 54.667 54.000 -0.178 0.000 0.899 311 D CB 0.114 40.827 40.800 -0.145 0.000 0.907 311 D HN 0.068 nan 8.370 nan 0.000 0.514 312 R N -0.896 119.473 120.500 -0.218 0.000 2.541 312 R HA 0.392 4.732 4.340 0.000 0.000 0.332 312 R C 0.102 176.327 176.300 -0.125 0.000 0.951 312 R CA 0.304 56.314 56.100 -0.149 0.000 1.136 312 R CB 0.899 31.121 30.300 -0.131 0.000 1.449 312 R HN -0.001 nan 8.270 nan 0.000 0.531 313 A N 2.471 125.181 122.820 -0.184 0.000 2.596 313 A HA -0.257 4.063 4.320 0.000 0.000 0.300 313 A C -0.084 177.565 177.584 0.109 0.000 1.495 313 A CA 1.913 53.945 52.037 -0.008 0.000 0.769 313 A CB -1.586 17.460 19.000 0.077 0.000 1.047 313 A HN 0.591 nan 8.150 nan 0.000 0.436 314 E N -0.893 119.289 120.200 -0.029 0.000 2.388 314 E HA 0.507 4.857 4.350 0.000 0.000 0.281 314 E C -0.885 175.733 176.600 0.031 0.000 1.046 314 E CA -1.135 55.343 56.400 0.129 0.000 0.825 314 E CB 0.639 30.400 29.700 0.102 0.000 1.243 314 E HN 0.464 nan 8.360 nan 0.000 0.438 315 H N 1.183 120.370 119.070 0.195 0.000 2.582 315 H HA 0.439 4.995 4.556 0.000 0.000 0.345 315 H C -0.294 175.082 175.328 0.080 0.000 1.104 315 H CA -0.018 56.119 56.048 0.148 0.000 1.390 315 H CB 1.109 30.983 29.762 0.186 0.000 1.461 315 H HN 0.268 nan 8.280 nan 0.000 0.551 316 L N 3.675 124.984 121.223 0.143 0.000 2.393 316 L HA 0.333 4.673 4.340 0.000 0.000 0.260 316 L C -2.449 174.462 176.870 0.069 0.000 1.002 316 L CA -2.394 52.501 54.840 0.092 0.000 0.818 316 L CB 2.536 44.606 42.059 0.018 0.000 1.369 316 L HN 0.372 nan 8.230 nan 0.000 0.412 317 P HA -0.026 nan 4.420 nan 0.000 0.265 317 P C 0.293 177.581 177.300 -0.021 0.000 1.193 317 P CA 0.084 63.179 63.100 -0.007 0.000 0.765 317 P CB 0.629 32.343 31.700 0.023 0.000 0.823 318 E N 3.404 123.576 120.200 -0.046 0.000 2.171 318 E HA -0.261 4.089 4.350 0.000 0.000 0.197 318 E C 1.391 177.970 176.600 -0.034 0.000 0.997 318 E CA 1.483 57.858 56.400 -0.041 0.000 0.810 318 E CB -0.269 29.404 29.700 -0.046 0.000 0.738 318 E HN 0.492 nan 8.360 nan 0.000 0.467 319 A N 0.248 123.050 122.820 -0.029 0.000 2.238 319 A HA -0.032 4.288 4.320 0.000 0.000 0.208 319 A C 1.453 179.028 177.584 -0.015 0.000 1.177 319 A CA 0.517 52.541 52.037 -0.021 0.000 0.804 319 A CB -0.041 18.949 19.000 -0.017 0.000 0.823 319 A HN 0.293 nan 8.150 nan 0.000 0.482 320 E N -0.175 120.018 120.200 -0.012 0.000 2.460 320 E HA 0.276 4.626 4.350 0.000 0.000 0.200 320 E C 0.684 177.270 176.600 -0.022 0.000 1.011 320 E CA 0.067 56.462 56.400 -0.008 0.000 0.912 320 E CB 0.264 29.969 29.700 0.009 0.000 0.953 320 E HN 0.548 nan 8.360 nan 0.000 0.494 321 A N 3.233 126.032 122.820 -0.034 0.000 2.540 321 A HA 0.174 4.494 4.320 0.000 0.000 0.239 321 A C -2.124 175.428 177.584 -0.053 0.000 1.061 321 A CA -0.926 51.078 52.037 -0.055 0.000 0.758 321 A CB -0.328 18.630 19.000 -0.071 0.000 0.991 321 A HN -0.094 nan 8.150 nan 0.000 0.502 322 P HA 0.414 nan 4.420 nan 0.000 0.268 322 P C 0.232 177.501 177.300 -0.053 0.000 1.208 322 P CA 0.315 63.383 63.100 -0.054 0.000 0.777 322 P CB 0.267 31.929 31.700 -0.062 0.000 0.875 323 Q N 0.995 120.769 119.800 -0.043 0.000 2.340 323 Q HA 0.453 4.793 4.340 0.000 0.000 0.249 323 Q C 1.420 177.392 176.000 -0.045 0.000 0.957 323 Q CA -0.038 55.740 55.803 -0.041 0.000 0.882 323 Q CB -0.542 28.176 28.738 -0.032 0.000 1.235 323 Q HN 0.953 nan 8.270 nan 0.000 0.439 324 G N -0.721 108.052 108.800 -0.045 0.000 2.196 324 G HA2 0.090 4.050 3.960 0.000 0.000 0.268 324 G HA3 0.090 4.050 3.960 0.000 0.000 0.268 324 G C 0.700 175.565 174.900 -0.059 0.000 0.975 324 G CA 0.829 45.901 45.100 -0.047 0.000 0.648 324 G HN 2.156 nan 8.290 nan 0.000 0.538 325 A N 0.130 122.906 122.820 -0.073 0.000 2.386 325 A HA 0.634 4.955 4.320 0.000 0.000 0.248 325 A C 0.877 178.396 177.584 -0.109 0.000 1.082 325 A CA -0.200 51.779 52.037 -0.097 0.000 0.789 325 A CB 0.330 19.260 19.000 -0.118 0.000 1.025 325 A HN 0.372 nan 8.150 nan 0.000 0.490 326 R N 1.673 122.098 120.500 -0.125 0.000 2.296 326 R HA 0.252 4.592 4.340 0.000 0.000 0.323 326 R C -0.746 175.446 176.300 -0.181 0.000 1.067 326 R CA 0.114 56.138 56.100 -0.126 0.000 0.946 326 R CB -0.063 30.170 30.300 -0.111 0.000 0.991 326 R HN 0.610 nan 8.270 nan 0.000 0.448 327 L N 4.603 125.734 121.223 -0.153 0.000 2.334 327 L HA 0.522 4.862 4.340 0.000 0.000 0.277 327 L C 0.224 176.991 176.870 -0.172 0.000 1.075 327 L CA -0.590 54.145 54.840 -0.176 0.000 0.804 327 L CB 0.688 42.677 42.059 -0.117 0.000 1.174 327 L HN 0.316 nan 8.230 nan 0.000 0.438 328 L N 2.491 123.568 121.223 -0.243 0.000 2.408 328 L HA 0.660 5.000 4.340 0.000 0.000 0.268 328 L C -0.212 176.543 176.870 -0.191 0.000 0.986 328 L CA -0.325 54.353 54.840 -0.271 0.000 0.820 328 L CB 2.440 44.168 42.059 -0.552 0.000 1.303 328 L HN 0.755 nan 8.230 nan 0.000 0.411 329 T N 0.480 115.069 114.554 0.059 0.000 2.812 329 T HA 0.696 5.046 4.350 0.000 0.000 0.294 329 T C -1.228 173.693 174.700 0.369 0.000 1.159 329 T CA -0.830 61.418 62.100 0.246 0.000 1.008 329 T CB 2.297 71.254 68.868 0.149 0.000 1.289 329 T HN 0.427 nan 8.240 nan 0.000 0.514 330 L N 2.751 124.161 121.223 0.312 0.000 2.661 330 L HA 0.438 4.778 4.340 0.000 0.000 0.263 330 L C 0.159 177.089 176.870 0.100 0.000 0.956 330 L CA -0.437 54.475 54.840 0.121 0.000 0.918 330 L CB 1.801 43.754 42.059 -0.177 0.000 1.280 330 L HN 1.215 nan 8.230 nan 0.000 0.416 331 S N 2.339 118.090 115.700 0.084 0.000 2.596 331 S HA 0.321 4.791 4.470 0.000 0.000 0.260 331 S C 1.226 175.894 174.600 0.113 0.000 1.336 331 S CA 0.240 58.501 58.200 0.102 0.000 0.993 331 S CB 1.495 64.743 63.200 0.081 0.000 0.923 331 S HN 0.782 nan 8.310 nan 0.000 0.567 332 G N 0.180 109.064 108.800 0.141 0.000 2.408 332 G HA2 0.069 4.029 3.960 0.000 0.000 0.215 332 G HA3 0.069 4.029 3.960 0.000 0.000 0.215 332 G C 1.541 176.532 174.900 0.151 0.000 1.156 332 G CA 0.823 46.032 45.100 0.181 0.000 0.793 332 G HN 1.021 nan 8.290 nan 0.000 0.535 333 E N 0.981 121.243 120.200 0.103 0.000 2.114 333 E HA -0.262 4.088 4.350 0.000 0.000 0.199 333 E C 2.125 178.756 176.600 0.052 0.000 1.008 333 E CA 2.079 58.521 56.400 0.070 0.000 0.810 333 E CB -0.537 29.195 29.700 0.053 0.000 0.739 333 E HN 0.629 nan 8.360 nan 0.000 0.456 334 E N -1.432 118.799 120.200 0.053 0.000 2.190 334 E HA 0.093 4.443 4.350 0.000 0.000 0.191 334 E C 1.678 178.265 176.600 -0.021 0.000 0.978 334 E CA 0.581 56.984 56.400 0.005 0.000 0.839 334 E CB -0.419 29.280 29.700 -0.002 0.000 0.787 334 E HN 0.499 nan 8.360 nan 0.000 0.473 335 F N 1.719 121.581 119.950 -0.148 0.000 2.069 335 F HA -0.213 4.314 4.527 0.000 0.000 0.298 335 F C 2.528 178.262 175.800 -0.110 0.000 1.113 335 F CA 3.008 60.885 58.000 -0.206 0.000 1.214 335 F CB -1.104 37.774 39.000 -0.204 0.000 0.978 335 F HN 0.232 nan 8.300 nan 0.000 0.474 336 Q N 0.943 120.735 119.800 -0.014 0.000 2.112 336 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 336 Q C 2.475 178.379 176.000 -0.160 0.000 0.987 336 Q CA 2.248 57.998 55.803 -0.088 0.000 0.858 336 Q CB -1.215 27.547 28.738 0.041 0.000 0.905 336 Q HN 0.628 nan 8.270 nan 0.000 0.420 337 R N -0.523 119.907 120.500 -0.118 0.000 2.062 337 R HA -0.050 4.290 4.340 0.000 0.000 0.229 337 R C 2.639 178.851 176.300 -0.147 0.000 1.128 337 R CA 1.101 57.140 56.100 -0.102 0.000 0.960 337 R CB -0.119 30.141 30.300 -0.066 0.000 0.855 337 R HN 0.572 nan 8.270 nan 0.000 0.432 338 R N -0.134 120.248 120.500 -0.197 0.000 2.091 338 R HA -0.127 4.213 4.340 0.000 0.000 0.238 338 R C 2.383 178.548 176.300 -0.224 0.000 1.136 338 R CA 1.742 57.717 56.100 -0.208 0.000 0.959 338 R CB -0.251 29.907 30.300 -0.237 0.000 0.856 338 R HN 0.248 nan 8.270 nan 0.000 0.437 339 M N 0.101 119.478 119.600 -0.371 0.000 2.080 339 M HA -0.145 4.335 4.480 0.000 0.000 0.260 339 M C 2.562 178.825 176.300 -0.063 0.000 1.068 339 M CA 1.960 57.092 55.300 -0.280 0.000 1.109 339 M CB -1.034 31.230 32.600 -0.561 0.000 1.342 339 M HN 0.198 nan 8.290 nan 0.000 0.405 340 R N 0.003 120.440 120.500 -0.105 0.000 2.346 340 R HA 0.379 4.719 4.340 0.000 0.000 0.199 340 R C 1.655 177.908 176.300 -0.078 0.000 1.015 340 R CA 1.176 57.239 56.100 -0.061 0.000 1.058 340 R CB -1.344 28.918 30.300 -0.064 0.000 0.921 340 R HN 0.567 nan 8.270 nan 0.000 0.475 341 A N -2.603 120.168 122.820 -0.081 0.000 2.548 341 A HA 0.508 4.828 4.320 0.000 0.000 0.236 341 A C 1.683 179.219 177.584 -0.079 0.000 1.246 341 A CA 0.846 52.829 52.037 -0.090 0.000 0.993 341 A CB 0.233 19.178 19.000 -0.092 0.000 1.209 341 A HN 1.548 nan 8.150 nan 0.000 0.570 342 G N -0.239 108.523 108.800 -0.064 0.000 2.141 342 G HA2 -0.179 3.781 3.960 0.000 0.000 0.242 342 G HA3 -0.179 3.781 3.960 0.000 0.000 0.242 342 G C 0.108 174.970 174.900 -0.062 0.000 0.982 342 G CA 0.253 45.314 45.100 -0.066 0.000 0.662 342 G HN 0.457 nan 8.290 nan 0.000 0.527 343 L N 0.147 121.326 121.223 -0.074 0.000 2.453 343 L HA 0.387 4.727 4.340 0.000 0.000 0.261 343 L C 1.251 178.073 176.870 -0.079 0.000 1.179 343 L CA -0.649 54.145 54.840 -0.077 0.000 0.813 343 L CB 0.677 42.684 42.059 -0.087 0.000 1.110 343 L HN 0.213 nan 8.230 nan 0.000 0.466 344 K N 2.180 122.537 120.400 -0.072 0.000 2.401 344 K HA 0.220 4.540 4.320 0.000 0.000 0.278 344 K C -0.866 175.667 176.600 -0.112 0.000 1.018 344 K CA -0.374 55.868 56.287 -0.074 0.000 0.981 344 K CB 0.563 33.028 32.500 -0.059 0.000 0.933 344 K HN 0.337 nan 8.250 nan 0.000 0.477 345 I N 5.955 126.455 120.570 -0.116 0.000 2.377 345 I HA 0.277 4.447 4.170 0.000 0.000 0.293 345 I C -1.905 174.065 176.117 -0.245 0.000 0.987 345 I CA -2.767 58.433 61.300 -0.166 0.000 1.185 345 I CB 0.768 38.738 38.000 -0.050 0.000 1.341 345 I HN 0.615 nan 8.210 nan 0.000 0.455 346 P HA 0.042 nan 4.420 nan 0.000 0.270 346 P C 0.495 177.425 177.300 -0.617 0.000 1.221 346 P CA 0.057 62.746 63.100 -0.685 0.000 0.788 346 P CB 0.842 31.593 31.700 -1.582 0.000 0.904 347 E N -0.014 119.861 120.200 -0.541 0.000 2.452 347 E HA -0.005 4.345 4.350 0.000 0.000 0.197 347 E C 1.043 177.454 176.600 -0.315 0.000 1.022 347 E CA 0.256 56.466 56.400 -0.316 0.000 0.890 347 E CB 0.027 29.647 29.700 -0.133 0.000 0.918 347 E HN 0.666 nan 8.360 nan 0.000 0.496 348 W N -0.356 120.771 121.300 -0.287 0.000 3.197 348 W HA 0.091 4.751 4.660 0.000 0.000 0.274 348 W C 1.212 177.595 176.519 -0.226 0.000 1.297 348 W CA -0.302 56.759 57.345 -0.474 0.000 1.662 348 W CB -0.653 28.059 29.460 -1.246 0.000 1.106 348 W HN 0.006 nan 8.180 nan 0.000 0.663 349 Y N 2.164 122.113 120.300 -0.585 0.000 2.153 349 Y HA 0.046 4.596 4.550 0.000 0.000 0.289 349 Y C 1.832 177.512 175.900 -0.366 0.000 1.119 349 Y CA 2.105 59.938 58.100 -0.444 0.000 1.116 349 Y CB -0.248 37.759 38.460 -0.755 0.000 1.004 349 Y HN -0.138 nan 8.280 nan 0.000 0.501 350 S N -1.963 113.501 115.700 -0.395 0.000 2.998 350 S HA 0.549 5.019 4.470 0.000 0.000 0.307 350 S C -1.542 172.717 174.600 -0.569 0.000 1.063 350 S CA -0.732 57.239 58.200 -0.381 0.000 0.895 350 S CB 0.124 63.311 63.200 -0.022 0.000 1.362 350 S HN -0.026 nan 8.310 nan 0.000 0.657 351 F N 0.731 120.630 119.950 -0.085 0.000 2.561 351 F HA 0.492 5.019 4.527 0.000 0.000 0.321 351 F C -1.750 174.026 175.800 -0.041 0.000 1.065 351 F CA -1.819 56.120 58.000 -0.101 0.000 0.934 351 F CB 1.276 40.172 39.000 -0.174 0.000 1.215 351 F HN 0.338 nan 8.300 nan 0.000 0.471 352 P HA -0.184 nan 4.420 nan 0.000 0.215 352 P C 0.931 178.290 177.300 0.098 0.000 1.157 352 P CA 1.828 64.986 63.100 0.096 0.000 0.874 352 P CB 0.218 31.959 31.700 0.069 0.000 0.790 353 E N -0.616 119.634 120.200 0.083 0.000 2.070 353 E HA -0.149 4.201 4.350 0.000 0.000 0.197 353 E C 1.986 178.619 176.600 0.055 0.000 1.004 353 E CA 1.384 57.811 56.400 0.045 0.000 0.805 353 E CB -1.349 28.343 29.700 -0.012 0.000 0.744 353 E HN 0.070 nan 8.360 nan 0.000 0.451 354 V N 1.114 121.070 119.914 0.070 0.000 2.307 354 V HA -0.229 3.891 4.120 0.000 0.000 0.245 354 V C 2.319 178.484 176.094 0.118 0.000 1.045 354 V CA 1.472 63.808 62.300 0.060 0.000 1.024 354 V CB -0.654 31.203 31.823 0.057 0.000 0.651 354 V HN 0.234 nan 8.190 nan 0.000 0.449 355 L N 0.414 121.733 121.223 0.161 0.000 2.013 355 L HA -0.232 4.108 4.340 0.000 0.000 0.212 355 L C 2.810 179.764 176.870 0.141 0.000 1.073 355 L CA 1.880 56.822 54.840 0.170 0.000 0.753 355 L CB -0.902 41.258 42.059 0.169 0.000 0.890 355 L HN 0.400 nan 8.230 nan 0.000 0.432 356 A N -0.180 122.722 122.820 0.135 0.000 1.933 356 A HA -0.258 4.062 4.320 0.000 0.000 0.218 356 A C 2.173 179.833 177.584 0.127 0.000 1.175 356 A CA 2.004 54.123 52.037 0.136 0.000 0.628 356 A CB -0.415 18.640 19.000 0.092 0.000 0.814 356 A HN 0.444 nan 8.150 nan 0.000 0.444 357 E N 0.310 120.568 120.200 0.097 0.000 2.046 357 E HA -0.062 4.288 4.350 0.000 0.000 0.190 357 E C 1.789 178.444 176.600 0.091 0.000 0.982 357 E CA 1.098 57.548 56.400 0.083 0.000 0.800 357 E CB -0.496 29.239 29.700 0.058 0.000 0.756 357 E HN 0.551 nan 8.360 nan 0.000 0.449 358 L N -0.276 120.998 121.223 0.085 0.000 2.187 358 L HA -0.189 4.151 4.340 0.000 0.000 0.213 358 L C 2.254 179.145 176.870 0.035 0.000 1.100 358 L CA 1.585 56.465 54.840 0.067 0.000 0.765 358 L CB -0.490 41.626 42.059 0.096 0.000 0.904 358 L HN 0.323 nan 8.230 nan 0.000 0.437 359 H N -0.895 118.220 119.070 0.075 0.000 2.470 359 H HA 0.009 4.565 4.556 0.000 0.000 0.289 359 H C 2.326 177.678 175.328 0.040 0.000 1.033 359 H CA 0.473 56.547 56.048 0.043 0.000 1.331 359 H CB 0.312 30.090 29.762 0.027 0.000 1.414 359 H HN 0.150 nan 8.280 nan 0.000 0.545 360 R N 0.288 120.887 120.500 0.165 0.000 2.148 360 R HA -0.102 4.238 4.340 0.000 0.000 0.227 360 R C 1.881 178.234 176.300 0.089 0.000 1.103 360 R CA 1.132 57.295 56.100 0.104 0.000 0.983 360 R CB 0.113 30.461 30.300 0.080 0.000 0.874 360 R HN 0.528 nan 8.270 nan 0.000 0.451 361 Q N -0.539 119.318 119.800 0.094 0.000 2.061 361 Q HA -0.020 4.320 4.340 0.000 0.000 0.195 361 Q C 0.372 176.422 176.000 0.083 0.000 0.967 361 Q CA 1.319 57.170 55.803 0.079 0.000 0.829 361 Q CB 0.535 29.322 28.738 0.082 0.000 0.900 361 Q HN 0.201 nan 8.270 nan 0.000 0.450 362 T N -0.225 114.388 114.554 0.098 0.000 3.009 362 T HA 0.474 4.824 4.350 0.000 0.000 0.346 362 T C -2.857 171.933 174.700 0.150 0.000 1.092 362 T CA -2.049 60.111 62.100 0.100 0.000 1.080 362 T CB 1.553 70.468 68.868 0.079 0.000 1.037 362 T HN -0.182 nan 8.240 nan 0.000 0.487 363 P HA 0.427 nan 4.420 nan 0.000 0.276 363 P C -2.624 174.751 177.300 0.126 0.000 1.252 363 P CA -1.613 61.583 63.100 0.159 0.000 0.802 363 P CB -0.325 31.430 31.700 0.092 0.000 1.035 364 P HA 0.168 nan 4.420 nan 0.000 0.269 364 P C 0.935 178.232 177.300 -0.006 0.000 1.215 364 P CA -0.029 63.076 63.100 0.008 0.000 0.780 364 P CB 0.534 32.192 31.700 -0.069 0.000 0.898 365 R N 1.527 121.983 120.500 -0.073 0.000 2.096 365 R HA -0.246 4.094 4.340 0.000 0.000 0.240 365 R C 1.959 178.229 176.300 -0.049 0.000 1.139 365 R CA 1.880 57.896 56.100 -0.140 0.000 0.952 365 R CB -0.608 29.388 30.300 -0.506 0.000 0.854 365 R HN 0.625 nan 8.270 nan 0.000 0.436 366 E N 0.368 120.520 120.200 -0.081 0.000 2.271 366 E HA -0.280 4.070 4.350 0.000 0.000 0.209 366 E C 1.649 178.277 176.600 0.047 0.000 1.046 366 E CA 1.698 58.083 56.400 -0.026 0.000 0.840 366 E CB 0.061 29.731 29.700 -0.050 0.000 0.738 366 E HN 0.152 nan 8.360 nan 0.000 0.470 367 R N -0.556 119.980 120.500 0.059 0.000 2.531 367 R HA 0.117 4.457 4.340 0.000 0.000 0.316 367 R C -0.043 176.331 176.300 0.123 0.000 0.955 367 R CA 0.020 56.163 56.100 0.072 0.000 1.120 367 R CB 0.563 30.869 30.300 0.010 0.000 1.361 367 R HN 0.214 nan 8.270 nan 0.000 0.534 368 Q N -0.986 118.921 119.800 0.179 0.000 2.199 368 Q HA 0.491 4.831 4.340 0.000 0.000 0.232 368 Q C 0.034 176.222 176.000 0.314 0.000 0.969 368 Q CA -0.753 55.177 55.803 0.211 0.000 0.925 368 Q CB 1.099 29.964 28.738 0.210 0.000 1.198 368 Q HN 0.042 nan 8.270 nan 0.000 0.494 369 G N 0.523 109.459 108.800 0.227 0.000 2.537 369 G HA2 0.530 4.490 3.960 0.000 0.000 0.273 369 G HA3 0.530 4.490 3.960 0.000 0.000 0.273 369 G C -0.984 174.080 174.900 0.273 0.000 1.189 369 G CA -0.616 44.582 45.100 0.163 0.000 0.881 369 G HN 0.651 nan 8.290 nan 0.000 0.535 370 F N -1.347 118.556 119.950 -0.078 0.000 2.708 370 F HA 0.628 5.155 4.527 0.000 0.000 0.309 370 F C -0.407 175.316 175.800 -0.128 0.000 1.120 370 F CA -1.229 56.666 58.000 -0.174 0.000 0.978 370 F CB 1.048 39.742 39.000 -0.510 0.000 1.283 370 F HN 0.710 nan 8.300 nan 0.000 0.439 371 T N 0.240 114.790 114.554 -0.007 0.000 2.859 371 T HA 0.756 5.106 4.350 0.000 0.000 0.281 371 T C -1.173 173.481 174.700 -0.077 0.000 1.005 371 T CA -0.738 61.326 62.100 -0.060 0.000 1.025 371 T CB 1.600 70.528 68.868 0.100 0.000 0.977 371 T HN 0.750 nan 8.240 nan 0.000 0.458 372 V N 4.198 124.066 119.914 -0.077 0.000 2.347 372 V HA 0.452 4.572 4.120 0.000 0.000 0.280 372 V C -0.850 175.193 176.094 -0.084 0.000 1.021 372 V CA -0.758 61.471 62.300 -0.119 0.000 0.847 372 V CB 0.512 32.307 31.823 -0.047 0.000 0.990 372 V HN 0.908 nan 8.190 nan 0.000 0.444 373 F N 6.326 126.058 119.950 -0.363 0.000 2.325 373 F HA 0.594 5.121 4.527 0.000 0.000 0.369 373 F C -0.286 175.463 175.800 -0.085 0.000 1.095 373 F CA -0.971 56.932 58.000 -0.163 0.000 1.082 373 F CB 0.609 39.450 39.000 -0.265 0.000 1.289 373 F HN 0.354 nan 8.300 nan 0.000 0.462 374 F N 3.113 123.016 119.950 -0.078 0.000 2.456 374 F HA 0.377 4.904 4.527 0.000 0.000 0.358 374 F C 0.784 176.663 175.800 0.132 0.000 1.095 374 F CA -0.029 57.990 58.000 0.032 0.000 1.216 374 F CB 1.177 40.158 39.000 -0.032 0.000 1.125 374 F HN 0.277 nan 8.300 nan 0.000 0.549 375 T N 1.746 116.539 114.554 0.398 0.000 2.900 375 T HA 0.831 5.181 4.350 0.000 0.000 0.295 375 T C -0.298 174.692 174.700 0.483 0.000 1.044 375 T CA -0.014 62.342 62.100 0.426 0.000 0.995 375 T CB 1.398 70.519 68.868 0.421 0.000 1.072 375 T HN 0.999 nan 8.240 nan 0.000 0.473 376 G N 2.383 111.487 108.800 0.507 0.000 2.336 376 G HA2 0.438 4.398 3.960 0.000 0.000 0.286 376 G HA3 0.438 4.398 3.960 0.000 0.000 0.286 376 G C -2.031 172.769 174.900 -0.166 0.000 1.269 376 G CA -0.635 44.691 45.100 0.377 0.000 0.873 376 G HN 0.847 nan 8.290 nan 0.000 0.494 377 L N 0.420 121.407 121.223 -0.394 0.000 2.440 377 L HA 0.641 4.981 4.340 0.000 0.000 0.262 377 L C 1.504 178.274 176.870 -0.165 0.000 1.072 377 L CA -0.397 54.170 54.840 -0.454 0.000 0.798 377 L CB 1.054 42.840 42.059 -0.454 0.000 1.307 377 L HN 0.754 nan 8.230 nan 0.000 0.475 378 S N -0.147 115.481 115.700 -0.121 0.000 3.716 378 S HA 0.386 4.856 4.470 0.000 0.000 0.254 378 S C 0.959 175.526 174.600 -0.056 0.000 1.209 378 S CA -0.120 58.042 58.200 -0.064 0.000 1.026 378 S CB -1.302 61.869 63.200 -0.048 0.000 1.625 378 S HN 1.306 nan 8.310 nan 0.000 0.500 379 G N 1.313 110.084 108.800 -0.048 0.000 2.160 379 G HA2 -0.151 3.809 3.960 0.000 0.000 0.244 379 G HA3 -0.151 3.809 3.960 0.000 0.000 0.244 379 G C 0.694 175.569 174.900 -0.042 0.000 1.022 379 G CA -0.129 44.950 45.100 -0.036 0.000 0.741 379 G HN 1.410 nan 8.290 nan 0.000 0.508 380 A N -0.466 122.328 122.820 -0.044 0.000 2.081 380 A HA 0.529 4.849 4.320 0.000 0.000 0.214 380 A C 2.511 180.057 177.584 -0.062 0.000 1.158 380 A CA 1.753 53.759 52.037 -0.052 0.000 0.724 380 A CB -0.337 18.637 19.000 -0.043 0.000 0.826 380 A HN 1.474 nan 8.150 nan 0.000 0.463 381 G N 0.130 108.901 108.800 -0.048 0.000 2.403 381 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 381 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 381 G C 1.580 176.434 174.900 -0.077 0.000 1.154 381 G CA 0.936 46.008 45.100 -0.047 0.000 0.784 381 G HN 0.512 nan 8.290 nan 0.000 0.538 382 K N 0.475 120.835 120.400 -0.066 0.000 2.015 382 K HA -0.160 4.160 4.320 0.000 0.000 0.220 382 K C 2.887 179.285 176.600 -0.337 0.000 1.055 382 K CA 1.822 58.028 56.287 -0.135 0.000 0.951 382 K CB -0.422 32.052 32.500 -0.044 0.000 0.725 382 K HN 0.228 nan 8.250 nan 0.000 0.449 383 S N 0.137 115.701 115.700 -0.228 0.000 2.370 383 S HA -0.142 4.328 4.470 0.000 0.000 0.226 383 S C 1.955 176.411 174.600 -0.241 0.000 1.033 383 S CA 1.946 60.003 58.200 -0.239 0.000 1.011 383 S CB -0.401 62.714 63.200 -0.142 0.000 0.852 383 S HN 0.437 nan 8.310 nan 0.000 0.457 384 T N 2.484 116.931 114.554 -0.178 0.000 2.708 384 T HA 0.013 4.363 4.350 0.000 0.000 0.266 384 T C 1.792 176.394 174.700 -0.163 0.000 1.037 384 T CA 0.901 62.919 62.100 -0.137 0.000 1.146 384 T CB -0.487 68.329 68.868 -0.086 0.000 0.865 384 T HN 0.230 nan 8.240 nan 0.000 0.435 385 L N 0.776 121.876 121.223 -0.204 0.000 1.989 385 L HA -0.156 4.184 4.340 0.000 0.000 0.211 385 L C 3.143 179.812 176.870 -0.335 0.000 1.071 385 L CA 1.459 56.193 54.840 -0.178 0.000 0.749 385 L CB -0.762 41.262 42.059 -0.058 0.000 0.890 385 L HN 0.309 nan 8.230 nan 0.000 0.431 386 A N -0.224 122.120 122.820 -0.792 0.000 1.892 386 A HA -0.274 4.046 4.320 0.000 0.000 0.218 386 A C 2.362 179.789 177.584 -0.262 0.000 1.188 386 A CA 1.914 53.499 52.037 -0.754 0.000 0.631 386 A CB -0.616 17.888 19.000 -0.826 0.000 0.822 386 A HN 0.326 nan 8.150 nan 0.000 0.447 387 R N -0.902 119.470 120.500 -0.213 0.000 2.081 387 R HA -0.113 4.227 4.340 0.000 0.000 0.235 387 R C 2.514 178.772 176.300 -0.070 0.000 1.131 387 R CA 1.258 57.289 56.100 -0.116 0.000 0.960 387 R CB -0.429 29.811 30.300 -0.100 0.000 0.856 387 R HN 0.541 nan 8.270 nan 0.000 0.436 388 A N 1.224 124.006 122.820 -0.063 0.000 1.877 388 A HA -0.165 4.155 4.320 0.000 0.000 0.216 388 A C 2.102 179.690 177.584 0.006 0.000 1.186 388 A CA 1.016 53.039 52.037 -0.024 0.000 0.620 388 A CB -0.643 18.348 19.000 -0.015 0.000 0.822 388 A HN 0.318 nan 8.150 nan 0.000 0.443 389 L N -0.627 120.617 121.223 0.034 0.000 2.083 389 L HA -0.192 4.148 4.340 0.000 0.000 0.209 389 L C 2.793 179.695 176.870 0.054 0.000 1.083 389 L CA 1.923 56.816 54.840 0.089 0.000 0.752 389 L CB -0.848 41.347 42.059 0.228 0.000 0.899 389 L HN 0.446 nan 8.230 nan 0.000 0.433 390 A N 0.035 122.866 122.820 0.019 0.000 1.865 390 A HA -0.225 4.095 4.320 0.000 0.000 0.217 390 A C 2.501 180.082 177.584 -0.006 0.000 1.191 390 A CA 2.029 54.063 52.037 -0.006 0.000 0.623 390 A CB -0.913 18.067 19.000 -0.033 0.000 0.826 390 A HN 0.568 nan 8.150 nan 0.000 0.444 391 A N -0.465 122.349 122.820 -0.009 0.000 1.873 391 A HA -0.220 4.100 4.320 0.000 0.000 0.218 391 A C 2.250 179.835 177.584 0.002 0.000 1.193 391 A CA 1.809 53.841 52.037 -0.008 0.000 0.629 391 A CB -0.530 18.464 19.000 -0.010 0.000 0.826 391 A HN 0.430 nan 8.150 nan 0.000 0.447 392 R N -0.333 120.174 120.500 0.012 0.000 2.080 392 R HA -0.088 4.253 4.340 0.000 0.000 0.236 392 R C 2.129 178.444 176.300 0.025 0.000 1.137 392 R CA 1.495 57.607 56.100 0.019 0.000 0.943 392 R CB -1.278 29.039 30.300 0.028 0.000 0.846 392 R HN 0.616 nan 8.270 nan 0.000 0.431 393 L N 0.381 121.624 121.223 0.034 0.000 2.187 393 L HA -0.116 4.224 4.340 0.000 0.000 0.213 393 L C 2.475 179.358 176.870 0.021 0.000 1.100 393 L CA 0.996 55.861 54.840 0.043 0.000 0.765 393 L CB -0.359 41.728 42.059 0.047 0.000 0.904 393 L HN 0.199 nan 8.230 nan 0.000 0.437 394 M N -0.941 118.662 119.600 0.006 0.000 2.476 394 M HA -0.124 4.356 4.480 0.000 0.000 0.262 394 M C 1.613 177.914 176.300 0.002 0.000 1.079 394 M CA 1.101 56.399 55.300 -0.003 0.000 1.104 394 M CB -0.170 32.423 32.600 -0.012 0.000 1.409 394 M HN 0.220 nan 8.290 nan 0.000 0.467 395 E N 0.120 120.325 120.200 0.008 0.000 2.472 395 E HA -0.113 4.237 4.350 0.000 0.000 0.200 395 E C 1.547 178.153 176.600 0.011 0.000 1.046 395 E CA 0.735 57.140 56.400 0.008 0.000 0.871 395 E CB -0.007 29.699 29.700 0.010 0.000 0.806 395 E HN 0.583 nan 8.360 nan 0.000 0.533 396 M N -0.797 118.812 119.600 0.016 0.000 2.514 396 M HA 0.144 4.624 4.480 0.000 0.000 0.258 396 M C 1.031 177.342 176.300 0.018 0.000 1.159 396 M CA 0.370 55.684 55.300 0.023 0.000 1.116 396 M CB 0.771 33.395 32.600 0.040 0.000 1.333 396 M HN 0.125 nan 8.290 nan 0.000 0.487 397 G N 0.236 109.043 108.800 0.011 0.000 2.801 397 G HA2 -0.058 3.902 3.960 0.000 0.000 0.244 397 G HA3 -0.058 3.902 3.960 0.000 0.000 0.244 397 G C 0.671 175.578 174.900 0.012 0.000 1.385 397 G CA -0.185 44.919 45.100 0.006 0.000 0.894 397 G HN 0.820 nan 8.290 nan 0.000 0.562 398 G N -1.171 107.633 108.800 0.007 0.000 3.444 398 G HA2 -0.281 3.679 3.960 0.000 0.000 0.222 398 G HA3 -0.281 3.679 3.960 0.000 0.000 0.222 398 G C 0.581 175.488 174.900 0.011 0.000 1.358 398 G CA 1.530 46.637 45.100 0.011 0.000 0.880 398 G HN 1.406 nan 8.290 nan 0.000 0.555 399 R N -0.036 120.472 120.500 0.015 0.000 2.514 399 R HA 0.606 4.946 4.340 0.000 0.000 0.301 399 R C -0.343 175.939 176.300 -0.030 0.000 0.962 399 R CA -0.472 55.626 56.100 -0.004 0.000 0.882 399 R CB 1.666 31.973 30.300 0.011 0.000 1.143 399 R HN 0.316 nan 8.270 nan 0.000 0.452 400 C N 2.557 121.828 119.300 -0.048 0.000 2.536 400 C HA 0.346 4.806 4.460 0.000 0.000 0.396 400 C C 0.409 175.345 174.990 -0.091 0.000 1.279 400 C CA -0.567 58.416 59.018 -0.059 0.000 2.148 400 C CB 0.517 28.224 27.740 -0.056 0.000 2.584 400 C HN 0.463 nan 8.230 nan 0.000 0.579 401 V N 3.694 123.558 119.914 -0.084 0.000 2.435 401 V HA 0.489 4.609 4.120 0.000 0.000 0.290 401 V C 0.203 176.242 176.094 -0.091 0.000 1.030 401 V CA -0.060 62.178 62.300 -0.105 0.000 0.881 401 V CB 1.821 33.594 31.823 -0.083 0.000 0.983 401 V HN 1.000 nan 8.190 nan 0.000 0.445 402 T N 5.719 120.210 114.554 -0.105 0.000 2.812 402 T HA 0.455 4.805 4.350 0.000 0.000 0.282 402 T C -0.446 174.203 174.700 -0.085 0.000 0.990 402 T CA -0.314 61.732 62.100 -0.090 0.000 0.960 402 T CB 1.303 70.113 68.868 -0.095 0.000 0.948 402 T HN 0.458 nan 8.240 nan 0.000 0.438 403 L N 4.857 126.036 121.223 -0.073 0.000 2.302 403 L HA 0.418 4.758 4.340 0.000 0.000 0.285 403 L C -0.351 176.478 176.870 -0.068 0.000 1.090 403 L CA -0.533 54.264 54.840 -0.072 0.000 0.866 403 L CB 0.117 42.135 42.059 -0.069 0.000 1.244 403 L HN 0.570 nan 8.230 nan 0.000 0.435 404 L N 5.197 126.378 121.223 -0.070 0.000 2.384 404 L HA 0.114 4.454 4.340 0.000 0.000 0.258 404 L C 0.029 176.859 176.870 -0.066 0.000 1.266 404 L CA 0.068 54.873 54.840 -0.059 0.000 1.162 404 L CB 0.101 42.130 42.059 -0.051 0.000 1.375 404 L HN 0.656 nan 8.230 nan 0.000 0.420 405 D N 0.503 120.869 120.400 -0.057 0.000 3.045 405 D HA 0.159 4.799 4.640 0.000 0.000 0.196 405 D C 1.280 177.559 176.300 -0.034 0.000 1.520 405 D CA 0.778 54.740 54.000 -0.064 0.000 1.466 405 D CB 0.183 40.924 40.800 -0.097 0.000 1.152 405 D HN 0.250 nan 8.370 nan 0.000 0.254 406 G N 0.419 109.202 108.800 -0.029 0.000 2.672 406 G HA2 -0.005 3.955 3.960 0.000 0.000 0.200 406 G HA3 -0.005 3.955 3.960 0.000 0.000 0.200 406 G C 0.863 175.766 174.900 0.004 0.000 1.819 406 G CA 0.764 45.855 45.100 -0.015 0.000 0.902 406 G HN 0.221 nan 8.290 nan 0.000 0.512 407 D N 0.607 121.011 120.400 0.006 0.000 2.106 407 D HA -0.150 4.490 4.640 0.000 0.000 0.191 407 D C 2.494 178.825 176.300 0.052 0.000 0.997 407 D CA 0.835 54.844 54.000 0.015 0.000 0.834 407 D CB -0.378 40.430 40.800 0.013 0.000 0.956 407 D HN 0.287 nan 8.370 nan 0.000 0.448 408 I N 0.825 121.442 120.570 0.078 0.000 2.074 408 I HA -0.335 3.835 4.170 0.000 0.000 0.238 408 I C 2.586 178.821 176.117 0.197 0.000 1.037 408 I CA 1.329 62.722 61.300 0.155 0.000 1.301 408 I CB -0.245 37.781 38.000 0.043 0.000 1.016 408 I HN -0.085 nan 8.210 nan 0.000 0.400 409 V N 0.534 120.499 119.914 0.085 0.000 2.358 409 V HA -0.301 3.819 4.120 0.000 0.000 0.246 409 V C 3.046 179.173 176.094 0.055 0.000 1.047 409 V CA 2.434 64.775 62.300 0.069 0.000 1.035 409 V CB -1.358 30.482 31.823 0.028 0.000 0.658 409 V HN 0.546 nan 8.190 nan 0.000 0.452 410 R N 0.401 120.918 120.500 0.029 0.000 2.115 410 R HA -0.313 4.027 4.340 0.000 0.000 0.239 410 R C 2.470 178.749 176.300 -0.036 0.000 1.133 410 R CA 3.704 59.803 56.100 -0.001 0.000 0.935 410 R CB -1.717 28.575 30.300 -0.014 0.000 0.853 410 R HN 0.595 nan 8.270 nan 0.000 0.433 411 R N 0.633 121.084 120.500 -0.082 0.000 2.115 411 R HA -0.212 4.128 4.340 0.000 0.000 0.239 411 R C 2.345 178.442 176.300 -0.338 0.000 1.133 411 R CA 2.431 58.357 56.100 -0.290 0.000 0.935 411 R CB -1.563 28.448 30.300 -0.482 0.000 0.853 411 R HN 0.943 nan 8.270 nan 0.000 0.433 412 H N -2.183 116.880 119.070 -0.012 0.000 2.681 412 H HA 0.250 4.806 4.556 0.000 0.000 0.268 412 H C 1.458 176.782 175.328 -0.007 0.000 0.967 412 H CA 0.635 56.678 56.048 -0.009 0.000 1.233 412 H CB 0.551 30.309 29.762 -0.006 0.000 1.445 412 H HN 0.255 nan 8.280 nan 0.000 0.494 413 L N 0.604 121.904 121.223 0.128 0.000 2.388 413 L HA 0.060 4.400 4.340 0.000 0.000 0.209 413 L C 1.664 178.542 176.870 0.014 0.000 1.061 413 L CA 1.207 56.088 54.840 0.069 0.000 0.834 413 L CB 0.189 42.288 42.059 0.067 0.000 1.029 413 L HN 0.190 nan 8.230 nan 0.000 0.473 414 S N -2.949 112.748 115.700 -0.004 0.000 3.009 414 S HA 0.052 4.522 4.470 0.000 0.000 0.254 414 S C 1.385 175.948 174.600 -0.061 0.000 1.004 414 S CA 0.248 58.421 58.200 -0.046 0.000 1.119 414 S CB -0.274 62.899 63.200 -0.045 0.000 1.075 414 S HN 0.197 nan 8.310 nan 0.000 0.618 415 S N 0.974 116.644 115.700 -0.049 0.000 2.444 415 S HA 0.002 4.472 4.470 0.000 0.000 0.244 415 S C 0.964 175.527 174.600 -0.061 0.000 1.025 415 S CA 1.552 59.719 58.200 -0.055 0.000 0.995 415 S CB -0.834 62.330 63.200 -0.060 0.000 0.781 415 S HN 1.113 nan 8.310 nan 0.000 0.496 416 E N 0.459 120.617 120.200 -0.070 0.000 2.873 416 E HA 0.739 5.089 4.350 0.000 0.000 0.232 416 E C -0.862 175.682 176.600 -0.093 0.000 1.123 416 E CA -0.537 55.823 56.400 -0.066 0.000 0.809 416 E CB 0.185 29.857 29.700 -0.046 0.000 1.366 416 E HN 0.474 nan 8.360 nan 0.000 0.400 417 L N 1.135 122.286 121.223 -0.120 0.000 2.505 417 L HA 0.690 5.030 4.340 0.000 0.000 0.266 417 L C 1.079 177.871 176.870 -0.131 0.000 0.954 417 L CA -0.992 53.765 54.840 -0.138 0.000 0.852 417 L CB 2.570 44.495 42.059 -0.223 0.000 1.282 417 L HN 0.614 nan 8.230 nan 0.000 0.403 418 G N 1.076 110.049 108.800 0.289 0.000 2.481 418 G HA2 0.165 4.125 3.960 0.000 0.000 0.251 418 G HA3 0.165 4.125 3.960 0.000 0.000 0.251 418 G C -0.004 174.622 174.900 -0.457 0.000 1.492 418 G CA 0.188 45.209 45.100 -0.131 0.000 1.060 418 G HN 0.501 nan 8.290 nan 0.000 0.553 419 F N 0.227 120.212 119.950 0.060 0.000 2.735 419 F HA 0.285 4.812 4.527 0.000 0.000 0.308 419 F C 1.272 177.093 175.800 0.036 0.000 1.112 419 F CA -0.465 57.566 58.000 0.051 0.000 1.235 419 F CB 0.500 39.520 39.000 0.034 0.000 1.027 419 F HN 0.074 nan 8.300 nan 0.000 0.528 420 S N 0.714 116.482 115.700 0.113 0.000 2.549 420 S HA 0.058 4.528 4.470 0.000 0.000 0.278 420 S C 1.812 176.463 174.600 0.085 0.000 1.344 420 S CA 0.464 58.696 58.200 0.054 0.000 1.025 420 S CB 0.554 63.708 63.200 -0.078 0.000 0.851 420 S HN 0.515 nan 8.310 nan 0.000 0.530 421 K N 0.608 121.049 120.400 0.069 0.000 2.127 421 K HA -0.090 4.230 4.320 0.000 0.000 0.208 421 K C 1.901 178.527 176.600 0.042 0.000 1.047 421 K CA 2.064 58.391 56.287 0.065 0.000 0.927 421 K CB -1.160 31.394 32.500 0.091 0.000 0.716 421 K HN 0.865 nan 8.250 nan 0.000 0.450 422 A N -1.516 121.347 122.820 0.071 0.000 2.390 422 A HA 0.223 4.543 4.320 0.000 0.000 0.232 422 A C 1.714 179.392 177.584 0.156 0.000 1.233 422 A CA 0.338 52.426 52.037 0.086 0.000 0.907 422 A CB -0.097 18.957 19.000 0.091 0.000 0.967 422 A HN 0.687 nan 8.150 nan 0.000 0.512 423 H N -1.416 117.638 119.070 -0.027 0.000 2.562 423 H HA 0.130 4.686 4.556 0.000 0.000 0.267 423 H C 1.737 177.033 175.328 -0.055 0.000 0.959 423 H CA 0.141 56.159 56.048 -0.051 0.000 1.204 423 H CB 0.533 30.247 29.762 -0.080 0.000 1.430 423 H HN 0.172 nan 8.280 nan 0.000 0.545 424 R N 0.631 121.176 120.500 0.076 0.000 2.210 424 R HA -0.041 4.299 4.340 0.000 0.000 0.203 424 R C 1.323 177.616 176.300 -0.011 0.000 1.010 424 R CA 0.456 56.579 56.100 0.037 0.000 1.008 424 R CB -0.152 30.195 30.300 0.079 0.000 0.923 424 R HN 0.394 nan 8.270 nan 0.000 0.469 425 D N 0.161 120.538 120.400 -0.038 0.000 2.339 425 D HA -0.018 4.622 4.640 0.000 0.000 0.217 425 D C 1.019 177.307 176.300 -0.020 0.000 1.050 425 D CA 0.189 54.152 54.000 -0.063 0.000 0.856 425 D CB 0.709 41.445 40.800 -0.107 0.000 0.922 425 D HN -0.045 nan 8.370 nan 0.000 0.518 426 V N 0.396 120.297 119.914 -0.022 0.000 2.922 426 V HA -0.042 4.078 4.120 0.000 0.000 0.242 426 V C 2.139 178.214 176.094 -0.032 0.000 1.094 426 V CA 0.826 63.103 62.300 -0.039 0.000 1.106 426 V CB 0.091 31.861 31.823 -0.088 0.000 0.799 426 V HN 0.116 nan 8.190 nan 0.000 0.474 427 N N 0.379 119.056 118.700 -0.039 0.000 2.094 427 N HA -0.190 4.550 4.740 0.000 0.000 0.191 427 N C 1.566 177.103 175.510 0.046 0.000 1.023 427 N CA 2.398 55.441 53.050 -0.011 0.000 0.857 427 N CB -0.280 38.200 38.487 -0.011 0.000 1.013 427 N HN 0.293 nan 8.380 nan 0.000 0.426 428 V N 0.752 120.704 119.914 0.064 0.000 2.237 428 V HA -0.170 3.950 4.120 0.000 0.000 0.245 428 V C 2.480 178.662 176.094 0.147 0.000 1.046 428 V CA 1.770 64.149 62.300 0.132 0.000 1.007 428 V CB -0.549 31.357 31.823 0.139 0.000 0.638 428 V HN 0.360 nan 8.190 nan 0.000 0.445 429 R N -0.359 120.197 120.500 0.094 0.000 2.127 429 R HA -0.215 4.125 4.340 0.000 0.000 0.238 429 R C 2.451 178.832 176.300 0.135 0.000 1.134 429 R CA 1.704 57.862 56.100 0.096 0.000 0.975 429 R CB -0.396 29.930 30.300 0.043 0.000 0.865 429 R HN 0.386 nan 8.270 nan 0.000 0.447 430 R N 1.146 121.709 120.500 0.105 0.000 2.091 430 R HA -0.091 4.249 4.340 0.000 0.000 0.238 430 R C 1.998 178.412 176.300 0.190 0.000 1.136 430 R CA 1.484 57.661 56.100 0.129 0.000 0.959 430 R CB -0.302 30.037 30.300 0.066 0.000 0.856 430 R HN 0.195 nan 8.270 nan 0.000 0.437 431 I N -0.353 120.312 120.570 0.158 0.000 2.500 431 I HA -0.048 4.122 4.170 0.000 0.000 0.252 431 I C 2.212 178.451 176.117 0.204 0.000 1.142 431 I CA 1.089 62.482 61.300 0.154 0.000 1.451 431 I CB -0.504 37.571 38.000 0.124 0.000 1.093 431 I HN 0.458 nan 8.210 nan 0.000 0.430 432 G N 0.951 109.907 108.800 0.260 0.000 2.442 432 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 432 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 432 G C 1.554 176.573 174.900 0.198 0.000 1.141 432 G CA 0.470 45.724 45.100 0.256 0.000 0.763 432 G HN 0.328 nan 8.290 nan 0.000 0.554 433 F N 1.264 121.254 119.950 0.067 0.000 2.084 433 F HA -0.022 4.505 4.527 0.000 0.000 0.296 433 F C 2.654 178.475 175.800 0.035 0.000 1.111 433 F CA 1.328 59.352 58.000 0.039 0.000 1.224 433 F CB -0.516 38.497 39.000 0.022 0.000 0.991 433 F HN -0.007 nan 8.300 nan 0.000 0.471 434 V N 0.939 120.768 119.914 -0.142 0.000 2.332 434 V HA -0.316 3.804 4.120 0.000 0.000 0.248 434 V C 2.810 178.781 176.094 -0.205 0.000 1.055 434 V CA 1.848 63.989 62.300 -0.265 0.000 1.038 434 V CB -1.652 30.130 31.823 -0.068 0.000 0.651 434 V HN 0.525 nan 8.190 nan 0.000 0.450 435 A N 0.820 123.602 122.820 -0.064 0.000 1.892 435 A HA -0.285 4.035 4.320 0.000 0.000 0.218 435 A C 2.585 180.137 177.584 -0.054 0.000 1.188 435 A CA 2.778 54.803 52.037 -0.020 0.000 0.631 435 A CB -0.980 18.084 19.000 0.107 0.000 0.822 435 A HN 0.725 nan 8.150 nan 0.000 0.447 436 S N -0.334 115.326 115.700 -0.067 0.000 2.370 436 S HA -0.215 4.255 4.470 0.000 0.000 0.226 436 S C 1.704 176.224 174.600 -0.134 0.000 1.033 436 S CA 1.500 59.663 58.200 -0.063 0.000 1.011 436 S CB -0.491 62.693 63.200 -0.027 0.000 0.852 436 S HN 0.581 nan 8.310 nan 0.000 0.457 437 E N 1.335 121.369 120.200 -0.276 0.000 2.077 437 E HA -0.058 4.292 4.350 0.000 0.000 0.193 437 E C 2.248 178.752 176.600 -0.159 0.000 0.989 437 E CA 1.038 57.285 56.400 -0.255 0.000 0.800 437 E CB -0.393 29.076 29.700 -0.386 0.000 0.746 437 E HN 0.506 nan 8.360 nan 0.000 0.452 438 I N 1.104 121.584 120.570 -0.151 0.000 2.264 438 I HA -0.239 3.931 4.170 0.000 0.000 0.248 438 I C 2.680 178.742 176.117 -0.091 0.000 1.111 438 I CA 1.762 62.993 61.300 -0.116 0.000 1.382 438 I CB -1.753 36.177 38.000 -0.117 0.000 1.060 438 I HN 0.187 nan 8.210 nan 0.000 0.418 439 T N -0.170 114.341 114.554 -0.071 0.000 2.894 439 T HA -0.146 4.205 4.350 0.000 0.000 0.258 439 T C 2.028 176.725 174.700 -0.004 0.000 1.043 439 T CA 1.137 63.215 62.100 -0.035 0.000 1.141 439 T CB -0.094 68.773 68.868 -0.001 0.000 0.873 439 T HN 0.256 nan 8.240 nan 0.000 0.449 440 K N 0.754 121.147 120.400 -0.012 0.000 2.097 440 K HA -0.224 4.096 4.320 0.000 0.000 0.214 440 K C 1.676 178.269 176.600 -0.012 0.000 1.052 440 K CA 1.994 58.276 56.287 -0.008 0.000 0.932 440 K CB -0.415 32.066 32.500 -0.031 0.000 0.716 440 K HN 0.326 nan 8.250 nan 0.000 0.455 441 N N 0.501 119.180 118.700 -0.034 0.000 2.370 441 N HA -0.008 4.732 4.740 0.000 0.000 0.198 441 N C -0.339 175.158 175.510 -0.022 0.000 1.156 441 N CA 0.239 53.269 53.050 -0.034 0.000 0.839 441 N CB 0.218 38.673 38.487 -0.053 0.000 0.989 441 N HN 0.166 nan 8.380 nan 0.000 0.468 442 R N -1.475 119.022 120.500 -0.006 0.000 3.822 442 R HA -0.096 4.244 4.340 0.000 0.000 0.366 442 R C 0.218 176.508 176.300 -0.017 0.000 1.137 442 R CA 0.659 56.766 56.100 0.013 0.000 0.933 442 R CB -2.011 28.300 30.300 0.019 0.000 1.522 442 R HN 0.330 nan 8.270 nan 0.000 0.519 443 G N -0.243 108.521 108.800 -0.060 0.000 2.552 443 G HA2 0.691 4.651 3.960 0.000 0.000 0.324 443 G HA3 0.691 4.651 3.960 0.000 0.000 0.324 443 G C -0.214 174.552 174.900 -0.223 0.000 1.217 443 G CA -0.389 44.644 45.100 -0.113 0.000 0.989 443 G HN 0.311 nan 8.290 nan 0.000 0.490 444 I N -0.956 119.420 120.570 -0.323 0.000 2.378 444 I HA 0.789 4.959 4.170 0.000 0.000 0.291 444 I C -0.205 175.695 176.117 -0.363 0.000 0.992 444 I CA -1.035 59.911 61.300 -0.590 0.000 1.154 444 I CB 1.843 39.245 38.000 -0.997 0.000 1.315 444 I HN 0.535 nan 8.210 nan 0.000 0.448 445 A N 7.913 130.550 122.820 -0.305 0.000 2.304 445 A HA 0.779 5.099 4.320 0.000 0.000 0.323 445 A C -0.727 176.784 177.584 -0.122 0.000 1.195 445 A CA -0.626 51.313 52.037 -0.162 0.000 0.826 445 A CB 0.860 19.804 19.000 -0.093 0.000 1.184 445 A HN 0.796 nan 8.150 nan 0.000 0.496 446 I N 2.298 122.820 120.570 -0.081 0.000 2.382 446 I HA 0.312 4.482 4.170 0.000 0.000 0.285 446 I C -0.823 175.269 176.117 -0.041 0.000 1.007 446 I CA -0.214 61.076 61.300 -0.016 0.000 1.142 446 I CB 1.391 39.401 38.000 0.017 0.000 1.289 446 I HN 0.575 nan 8.210 nan 0.000 0.453 447 C N 4.910 124.168 119.300 -0.071 0.000 2.455 447 C HA 0.833 5.293 4.460 0.000 0.000 0.320 447 C C 0.598 175.403 174.990 -0.308 0.000 1.226 447 C CA -0.551 58.326 59.018 -0.236 0.000 1.569 447 C CB 1.221 28.675 27.740 -0.476 0.000 2.200 447 C HN 0.818 nan 8.230 nan 0.000 0.491 448 A N 3.639 126.301 122.820 -0.262 0.000 3.365 448 A HA 0.521 4.841 4.320 0.000 0.000 0.258 448 A C -2.189 175.318 177.584 -0.128 0.000 0.964 448 A CA -0.618 51.303 52.037 -0.195 0.000 0.988 448 A CB -0.105 18.766 19.000 -0.215 0.000 1.193 448 A HN 0.739 nan 8.150 nan 0.000 0.508 449 P HA 0.448 nan 4.420 nan 0.000 0.275 449 P C -0.415 176.930 177.300 0.075 0.000 1.266 449 P CA -0.299 62.796 63.100 -0.009 0.000 0.793 449 P CB 0.699 32.415 31.700 0.027 0.000 1.074 450 I N -1.613 119.019 120.570 0.103 0.000 2.322 450 I HA 0.586 4.756 4.170 0.000 0.000 0.292 450 I C 0.061 176.282 176.117 0.174 0.000 1.060 450 I CA -1.019 60.368 61.300 0.144 0.000 1.309 450 I CB -0.346 37.728 38.000 0.123 0.000 1.415 450 I HN 0.335 nan 8.210 nan 0.000 0.492 451 A N 7.029 129.997 122.820 0.246 0.000 2.476 451 A HA 0.833 5.153 4.320 0.000 0.000 0.280 451 A C -2.463 175.275 177.584 0.256 0.000 1.081 451 A CA -0.802 51.365 52.037 0.218 0.000 0.753 451 A CB 1.538 20.698 19.000 0.266 0.000 1.248 451 A HN 0.562 nan 8.150 nan 0.000 0.424 452 P HA 0.206 nan 4.420 nan 0.000 0.282 452 P C -0.675 176.839 177.300 0.358 0.000 1.327 452 P CA 0.302 63.575 63.100 0.288 0.000 0.949 452 P CB 0.236 32.221 31.700 0.476 0.000 1.445 453 Y N 0.010 120.293 120.300 -0.029 0.000 2.328 453 Y HA 0.524 5.074 4.550 0.000 0.000 0.337 453 Y C 2.099 177.961 175.900 -0.064 0.000 1.008 453 Y CA -1.402 56.674 58.100 -0.040 0.000 1.129 453 Y CB 0.189 38.649 38.460 -0.000 0.000 1.185 453 Y HN -0.227 nan 8.280 nan 0.000 0.476 454 R N 1.840 122.357 120.500 0.028 0.000 2.094 454 R HA -0.235 4.105 4.340 0.000 0.000 0.239 454 R C 1.803 178.121 176.300 0.030 0.000 1.137 454 R CA 2.353 58.448 56.100 -0.010 0.000 0.943 454 R CB -1.132 29.140 30.300 -0.046 0.000 0.850 454 R HN 0.668 nan 8.270 nan 0.000 0.433 455 Q N -0.079 119.758 119.800 0.061 0.000 2.096 455 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 455 Q C 2.254 178.268 176.000 0.023 0.000 0.982 455 Q CA 2.647 58.469 55.803 0.033 0.000 0.850 455 Q CB -0.794 27.972 28.738 0.047 0.000 0.901 455 Q HN 0.624 nan 8.270 nan 0.000 0.422 456 T N 0.175 114.769 114.554 0.066 0.000 2.746 456 T HA -0.113 4.237 4.350 0.000 0.000 0.267 456 T C 1.625 176.310 174.700 -0.025 0.000 1.039 456 T CA 1.396 63.513 62.100 0.027 0.000 1.142 456 T CB -0.136 68.750 68.868 0.030 0.000 0.866 456 T HN 0.339 nan 8.240 nan 0.000 0.444 457 R N 0.348 120.832 120.500 -0.027 0.000 2.152 457 R HA -0.011 4.329 4.340 0.000 0.000 0.232 457 R C 2.582 178.762 176.300 -0.201 0.000 1.117 457 R CA 0.983 57.007 56.100 -0.126 0.000 0.981 457 R CB -0.136 30.128 30.300 -0.061 0.000 0.870 457 R HN 0.106 nan 8.270 nan 0.000 0.451 458 R N 1.214 121.635 120.500 -0.131 0.000 2.092 458 R HA -0.091 4.249 4.340 0.000 0.000 0.231 458 R C 1.385 177.569 176.300 -0.194 0.000 1.119 458 R CA 1.662 57.666 56.100 -0.159 0.000 0.970 458 R CB -0.308 29.936 30.300 -0.093 0.000 0.864 458 R HN 0.159 nan 8.270 nan 0.000 0.440 459 D N -0.464 119.855 120.400 -0.135 0.000 2.117 459 D HA -0.125 4.515 4.640 0.000 0.000 0.198 459 D C 1.888 178.094 176.300 -0.157 0.000 0.982 459 D CA 1.495 55.429 54.000 -0.110 0.000 0.828 459 D CB -0.137 40.632 40.800 -0.052 0.000 0.967 459 D HN 0.089 nan 8.370 nan 0.000 0.464 460 V N 1.707 121.505 119.914 -0.194 0.000 2.233 460 V HA -0.274 3.846 4.120 0.000 0.000 0.247 460 V C 2.686 178.490 176.094 -0.483 0.000 1.050 460 V CA 1.985 64.144 62.300 -0.234 0.000 1.010 460 V CB -0.574 31.111 31.823 -0.230 0.000 0.637 460 V HN 0.182 nan 8.190 nan 0.000 0.444 461 R N 0.506 120.488 120.500 -0.864 0.000 2.103 461 R HA -0.223 4.117 4.340 0.000 0.000 0.242 461 R C 2.169 178.064 176.300 -0.674 0.000 1.142 461 R CA 2.044 57.253 56.100 -1.484 0.000 0.960 461 R CB -0.479 29.002 30.300 -1.365 0.000 0.858 461 R HN 0.481 nan 8.270 nan 0.000 0.439 462 A N 1.061 123.660 122.820 -0.368 0.000 1.898 462 A HA -0.140 4.180 4.320 0.000 0.000 0.216 462 A C 2.261 179.774 177.584 -0.119 0.000 1.181 462 A CA 1.319 53.244 52.037 -0.187 0.000 0.620 462 A CB -0.500 18.428 19.000 -0.119 0.000 0.819 462 A HN 0.491 nan 8.150 nan 0.000 0.442 463 M N -0.397 119.135 119.600 -0.113 0.000 2.080 463 M HA -0.159 4.322 4.480 0.000 0.000 0.260 463 M C 2.105 178.398 176.300 -0.013 0.000 1.068 463 M CA 2.353 57.635 55.300 -0.029 0.000 1.109 463 M CB -0.250 32.358 32.600 0.014 0.000 1.342 463 M HN 0.589 nan 8.290 nan 0.000 0.405 464 I N -1.386 119.157 120.570 -0.045 0.000 2.852 464 I HA -0.061 4.109 4.170 0.000 0.000 0.264 464 I C 1.760 177.915 176.117 0.063 0.000 1.179 464 I CA 1.403 62.730 61.300 0.045 0.000 1.480 464 I CB -0.428 37.670 38.000 0.163 0.000 1.111 464 I HN 0.248 nan 8.210 nan 0.000 0.441 465 E N 0.945 121.144 120.200 -0.002 0.000 2.268 465 E HA -0.107 4.243 4.350 0.000 0.000 0.195 465 E C 2.204 178.836 176.600 0.053 0.000 0.995 465 E CA 0.899 57.327 56.400 0.047 0.000 0.836 465 E CB -0.088 29.602 29.700 -0.017 0.000 0.763 465 E HN 0.716 nan 8.360 nan 0.000 0.491 466 A N -0.061 122.779 122.820 0.032 0.000 2.014 466 A HA -0.054 4.266 4.320 0.000 0.000 0.218 466 A C 2.061 179.679 177.584 0.057 0.000 1.163 466 A CA 0.865 52.928 52.037 0.043 0.000 0.652 466 A CB 0.257 19.278 19.000 0.035 0.000 0.808 466 A HN 0.237 nan 8.150 nan 0.000 0.449 467 V N -2.353 117.597 119.914 0.061 0.000 3.556 467 V HA 0.509 4.629 4.120 0.000 0.000 0.287 467 V C 0.800 176.941 176.094 0.079 0.000 1.422 467 V CA 1.063 63.398 62.300 0.058 0.000 1.038 467 V CB 0.424 32.270 31.823 0.038 0.000 0.850 467 V HN 0.836 nan 8.190 nan 0.000 0.437 468 G N -0.904 107.960 108.800 0.107 0.000 2.356 468 G HA2 0.421 4.381 3.960 0.000 0.000 0.281 468 G HA3 0.421 4.381 3.960 0.000 0.000 0.281 468 G C -0.308 174.708 174.900 0.193 0.000 1.246 468 G CA -0.032 45.158 45.100 0.150 0.000 0.889 468 G HN 0.496 nan 8.290 nan 0.000 0.486 469 G N -0.726 108.207 108.800 0.222 0.000 2.338 469 G HA2 0.574 4.534 3.960 0.000 0.000 0.298 469 G HA3 0.574 4.534 3.960 0.000 0.000 0.298 469 G C -1.422 173.568 174.900 0.151 0.000 1.140 469 G CA -0.283 44.919 45.100 0.169 0.000 0.860 469 G HN 0.767 nan 8.290 nan 0.000 0.470 470 F N 3.322 123.277 119.950 0.009 0.000 2.493 470 F HA 0.581 5.108 4.527 0.000 0.000 0.329 470 F C -0.687 175.113 175.800 0.000 0.000 1.126 470 F CA -0.858 57.151 58.000 0.014 0.000 0.937 470 F CB 2.260 41.268 39.000 0.014 0.000 1.146 470 F HN 0.293 nan 8.300 nan 0.000 0.442 471 V N 5.979 125.623 119.914 -0.450 0.000 2.380 471 V HA 0.245 4.365 4.120 0.000 0.000 0.286 471 V C -0.375 175.444 176.094 -0.459 0.000 1.015 471 V CA -0.807 61.306 62.300 -0.311 0.000 0.834 471 V CB 1.350 33.044 31.823 -0.215 0.000 1.009 471 V HN 0.753 nan 8.190 nan 0.000 0.428 472 E N 4.931 124.959 120.200 -0.285 0.000 2.289 472 E HA 0.510 4.860 4.350 0.000 0.000 0.278 472 E C -0.603 175.935 176.600 -0.102 0.000 1.032 472 E CA -0.503 55.807 56.400 -0.150 0.000 0.854 472 E CB 1.287 31.035 29.700 0.080 0.000 1.046 472 E HN 0.783 nan 8.360 nan 0.000 0.409 473 I N 3.449 123.930 120.570 -0.149 0.000 2.410 473 I HA 0.295 4.465 4.170 0.000 0.000 0.286 473 I C -0.962 175.187 176.117 0.053 0.000 1.009 473 I CA -0.814 60.402 61.300 -0.141 0.000 1.111 473 I CB 1.352 39.112 38.000 -0.401 0.000 1.262 473 I HN 0.594 nan 8.210 nan 0.000 0.443 474 H N 7.220 126.305 119.070 0.025 0.000 2.846 474 H HA 0.359 4.915 4.556 0.000 0.000 0.278 474 H C -1.062 174.329 175.328 0.105 0.000 1.117 474 H CA -0.751 55.358 56.048 0.101 0.000 1.406 474 H CB 1.308 31.132 29.762 0.102 0.000 1.445 474 H HN 0.599 nan 8.280 nan 0.000 0.469 475 V N 6.344 126.340 119.914 0.137 0.000 2.352 475 V HA 0.077 4.197 4.120 0.000 0.000 0.253 475 V C 1.061 177.061 176.094 -0.157 0.000 1.083 475 V CA 0.543 62.846 62.300 0.004 0.000 0.993 475 V CB 0.135 32.041 31.823 0.139 0.000 1.111 475 V HN 0.901 nan 8.190 nan 0.000 0.490 476 A N 3.305 125.890 122.820 -0.392 0.000 2.308 476 A HA 0.188 4.508 4.320 0.000 0.000 0.217 476 A C 1.360 178.881 177.584 -0.104 0.000 1.216 476 A CA 0.520 52.362 52.037 -0.324 0.000 0.864 476 A CB 0.029 18.737 19.000 -0.487 0.000 0.902 476 A HN 0.643 nan 8.150 nan 0.000 0.499 508 P HA 0.600 nan 4.420 nan 0.000 0.300 508 P C -1.293 176.111 177.300 0.173 0.000 1.356 508 P CA -0.373 62.802 63.100 0.124 0.000 0.823 508 P CB 0.548 32.279 31.700 0.052 0.000 0.934 509 Y N 2.150 122.492 120.300 0.070 0.000 2.469 509 Y HA 0.006 4.556 4.550 0.000 0.000 0.353 509 Y C 0.632 176.562 175.900 0.050 0.000 1.269 509 Y CA 0.384 58.534 58.100 0.083 0.000 1.504 509 Y CB 0.635 39.145 38.460 0.082 0.000 1.369 509 Y HN 0.410 nan 8.280 nan 0.000 0.654 510 E N 2.651 122.505 120.200 -0.577 0.000 2.761 510 E HA 0.380 4.730 4.350 0.000 0.000 0.266 510 E C -0.818 175.497 176.600 -0.475 0.000 1.097 510 E CA -0.473 55.704 56.400 -0.371 0.000 0.773 510 E CB 0.838 30.379 29.700 -0.264 0.000 1.453 510 E HN 0.730 nan 8.360 nan 0.000 0.388 511 V N 3.129 122.895 119.914 -0.247 0.000 2.621 511 V HA -0.059 4.061 4.120 0.000 0.000 0.300 511 V C -1.901 174.027 176.094 -0.276 0.000 1.031 511 V CA -0.444 61.721 62.300 -0.226 0.000 1.210 511 V CB -0.915 30.895 31.823 -0.022 0.000 0.864 511 V HN 0.316 nan 8.190 nan 0.000 0.477 512 P HA 0.048 nan 4.420 nan 0.000 0.261 512 P C 0.599 177.826 177.300 -0.120 0.000 1.165 512 P CA 0.639 63.596 63.100 -0.239 0.000 0.759 512 P CB 0.413 31.956 31.700 -0.261 0.000 0.772 513 E N 0.808 120.971 120.200 -0.062 0.000 2.474 513 E HA 0.009 4.359 4.350 0.000 0.000 0.194 513 E C 0.429 177.033 176.600 0.007 0.000 1.041 513 E CA 0.242 56.630 56.400 -0.022 0.000 0.874 513 E CB 0.174 29.861 29.700 -0.022 0.000 0.914 513 E HN 0.289 nan 8.360 nan 0.000 0.498 514 T N 2.052 116.613 114.554 0.012 0.000 4.130 514 T HA 0.221 4.571 4.350 0.000 0.000 0.262 514 T C -2.662 172.071 174.700 0.055 0.000 0.951 514 T CA -1.210 60.910 62.100 0.033 0.000 1.180 514 T CB 0.414 69.297 68.868 0.025 0.000 1.009 514 T HN 0.001 nan 8.240 nan 0.000 0.536 515 P HA 0.332 nan 4.420 nan 0.000 0.271 515 P C 0.718 178.060 177.300 0.070 0.000 1.244 515 P CA -0.103 63.048 63.100 0.085 0.000 0.793 515 P CB 0.871 32.647 31.700 0.126 0.000 0.984 516 E N -0.733 119.499 120.200 0.053 0.000 2.122 516 E HA 0.178 4.528 4.350 0.000 0.000 0.190 516 E C 0.214 176.831 176.600 0.029 0.000 0.977 516 E CA 0.691 57.114 56.400 0.039 0.000 0.820 516 E CB 0.055 29.767 29.700 0.021 0.000 0.770 516 E HN 0.216 nan 8.360 nan 0.000 0.462 517 L N -0.090 121.143 121.223 0.017 0.000 2.431 517 L HA 0.664 5.004 4.340 0.000 0.000 0.266 517 L C -1.621 175.272 176.870 0.037 0.000 0.978 517 L CA -0.946 53.900 54.840 0.010 0.000 0.822 517 L CB 1.898 43.936 42.059 -0.034 0.000 1.310 517 L HN -0.072 nan 8.230 nan 0.000 0.409 518 A N 6.170 129.014 122.820 0.039 0.000 2.431 518 A HA 0.419 4.739 4.320 0.000 0.000 0.318 518 A C -0.234 177.333 177.584 -0.029 0.000 1.330 518 A CA -0.580 51.474 52.037 0.028 0.000 0.804 518 A CB 0.233 19.281 19.000 0.080 0.000 1.135 518 A HN 0.703 nan 8.150 nan 0.000 0.483 519 I N 0.294 120.833 120.570 -0.051 0.000 2.573 519 I HA 0.438 4.608 4.170 0.000 0.000 0.295 519 I C 0.506 176.581 176.117 -0.069 0.000 1.141 519 I CA 0.452 61.727 61.300 -0.041 0.000 1.364 519 I CB -0.036 37.956 38.000 -0.013 0.000 1.447 519 I HN 0.527 nan 8.210 nan 0.000 0.571 520 D N 5.011 125.384 120.400 -0.045 0.000 2.255 520 D HA -0.056 4.584 4.640 0.000 0.000 0.224 520 D C 1.425 177.710 176.300 -0.024 0.000 0.997 520 D CA 0.893 54.868 54.000 -0.042 0.000 0.906 520 D CB -0.617 40.170 40.800 -0.021 0.000 1.047 520 D HN 0.808 nan 8.370 nan 0.000 0.458 521 T N -0.377 114.170 114.554 -0.012 0.000 2.819 521 T HA 0.151 4.501 4.350 0.000 0.000 0.282 521 T C 1.291 175.987 174.700 -0.007 0.000 1.013 521 T CA 1.059 63.156 62.100 -0.006 0.000 1.159 521 T CB 0.547 69.415 68.868 -0.001 0.000 1.007 521 T HN 0.417 nan 8.240 nan 0.000 0.514 522 T N 0.486 115.036 114.554 -0.005 0.000 3.067 522 T HA 0.206 4.556 4.350 0.000 0.000 0.261 522 T C 1.503 176.200 174.700 -0.004 0.000 1.110 522 T CA 0.336 62.433 62.100 -0.006 0.000 1.113 522 T CB -0.110 68.755 68.868 -0.005 0.000 0.917 522 T HN 0.890 nan 8.240 nan 0.000 0.499 523 G N 1.663 110.462 108.800 -0.002 0.000 3.717 523 G HA2 0.537 4.497 3.960 0.000 0.000 0.258 523 G HA3 0.537 4.497 3.960 0.000 0.000 0.258 523 G C -0.302 174.597 174.900 -0.001 0.000 1.088 523 G CA -0.543 44.556 45.100 -0.002 0.000 1.737 523 G HN 0.443 nan 8.290 nan 0.000 0.648 524 L N 1.338 122.561 121.223 -0.001 0.000 2.307 524 L HA 0.612 4.952 4.340 0.000 0.000 0.284 524 L C 0.679 177.549 176.870 0.001 0.000 1.023 524 L CA -0.817 54.023 54.840 0.001 0.000 0.810 524 L CB 1.851 43.911 42.059 0.002 0.000 1.231 524 L HN 0.320 nan 8.230 nan 0.000 0.423 525 A N 3.331 126.152 122.820 0.001 0.000 2.304 525 A HA 0.299 4.619 4.320 0.000 0.000 0.271 525 A C 1.301 178.887 177.584 0.003 0.000 1.091 525 A CA -0.505 51.533 52.037 0.000 0.000 0.812 525 A CB 0.530 19.530 19.000 -0.000 0.000 1.056 525 A HN 0.702 nan 8.150 nan 0.000 0.489 526 I N 0.775 121.346 120.570 0.001 0.000 2.087 526 I HA -0.263 3.907 4.170 0.000 0.000 0.240 526 I C 1.822 177.945 176.117 0.009 0.000 1.054 526 I CA 2.039 63.341 61.300 0.004 0.000 1.311 526 I CB -1.303 36.694 38.000 -0.005 0.000 1.024 526 I HN 0.698 nan 8.210 nan 0.000 0.402 527 D N 0.664 121.067 120.400 0.005 0.000 2.133 527 D HA -0.224 4.416 4.640 0.000 0.000 0.192 527 D C 2.155 178.460 176.300 0.008 0.000 1.001 527 D CA 1.435 55.439 54.000 0.006 0.000 0.844 527 D CB -0.263 40.539 40.800 0.003 0.000 0.944 527 D HN 0.496 nan 8.370 nan 0.000 0.447 528 E N 0.223 120.427 120.200 0.007 0.000 2.106 528 E HA -0.081 4.269 4.350 0.000 0.000 0.192 528 E C 2.105 178.711 176.600 0.010 0.000 0.984 528 E CA 0.932 57.336 56.400 0.006 0.000 0.806 528 E CB -0.047 29.656 29.700 0.005 0.000 0.750 528 E HN 0.234 nan 8.360 nan 0.000 0.458 529 A N 1.021 123.851 122.820 0.017 0.000 1.855 529 A HA -0.134 4.186 4.320 0.000 0.000 0.215 529 A C 2.525 180.132 177.584 0.037 0.000 1.191 529 A CA 1.077 53.130 52.037 0.028 0.000 0.613 529 A CB -0.810 18.214 19.000 0.041 0.000 0.829 529 A HN 0.107 nan 8.150 nan 0.000 0.442 530 V N 0.100 120.039 119.914 0.042 0.000 2.250 530 V HA -0.357 3.763 4.120 0.000 0.000 0.250 530 V C 2.817 178.926 176.094 0.024 0.000 1.060 530 V CA 2.638 64.967 62.300 0.049 0.000 1.030 530 V CB -0.808 31.038 31.823 0.039 0.000 0.643 530 V HN 0.725 nan 8.190 nan 0.000 0.445 531 Q N 0.009 119.814 119.800 0.009 0.000 2.077 531 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 531 Q C 2.165 178.150 176.000 -0.025 0.000 0.989 531 Q CA 2.409 58.208 55.803 -0.008 0.000 0.853 531 Q CB -0.604 28.130 28.738 -0.007 0.000 0.907 531 Q HN 0.661 nan 8.270 nan 0.000 0.418 532 Q N 0.031 119.821 119.800 -0.016 0.000 2.181 532 Q HA -0.115 4.225 4.340 0.000 0.000 0.205 532 Q C 1.871 177.845 176.000 -0.044 0.000 0.980 532 Q CA 1.920 57.707 55.803 -0.027 0.000 0.862 532 Q CB -0.386 28.346 28.738 -0.010 0.000 0.905 532 Q HN 0.752 nan 8.270 nan 0.000 0.429 533 I N -3.756 116.796 120.570 -0.030 0.000 2.852 533 I HA -0.033 4.137 4.170 0.000 0.000 0.264 533 I C 1.590 177.674 176.117 -0.055 0.000 1.179 533 I CA 0.600 61.872 61.300 -0.048 0.000 1.480 533 I CB -0.359 37.611 38.000 -0.049 0.000 1.111 533 I HN 0.090 nan 8.210 nan 0.000 0.441 534 L N 1.007 122.205 121.223 -0.042 0.000 2.131 534 L HA -0.143 4.197 4.340 0.000 0.000 0.210 534 L C 2.711 179.505 176.870 -0.128 0.000 1.092 534 L CA 1.201 56.011 54.840 -0.050 0.000 0.759 534 L CB -0.495 41.548 42.059 -0.026 0.000 0.903 534 L HN 0.293 nan 8.230 nan 0.000 0.435 535 L N -0.403 120.712 121.223 -0.180 0.000 2.012 535 L HA -0.255 4.085 4.340 0.000 0.000 0.210 535 L C 2.768 179.381 176.870 -0.428 0.000 1.073 535 L CA 1.156 55.763 54.840 -0.389 0.000 0.748 535 L CB -0.369 41.509 42.059 -0.301 0.000 0.891 535 L HN 0.165 nan 8.230 nan 0.000 0.431 536 K N 0.376 120.659 120.400 -0.194 0.000 2.009 536 K HA -0.161 4.159 4.320 0.000 0.000 0.210 536 K C 1.979 178.539 176.600 -0.067 0.000 1.049 536 K CA 1.685 57.914 56.287 -0.096 0.000 0.929 536 K CB -0.726 31.739 32.500 -0.057 0.000 0.714 536 K HN 0.186 nan 8.250 nan 0.000 0.440 537 L N 0.449 121.628 121.223 -0.073 0.000 2.012 537 L HA -0.188 4.152 4.340 0.000 0.000 0.210 537 L C 2.431 179.278 176.870 -0.038 0.000 1.073 537 L CA 1.647 56.463 54.840 -0.040 0.000 0.748 537 L CB -0.601 41.425 42.059 -0.054 0.000 0.891 537 L HN 0.200 nan 8.230 nan 0.000 0.431 538 E N 0.104 120.253 120.200 -0.084 0.000 2.118 538 E HA -0.233 4.117 4.350 0.000 0.000 0.195 538 E C 1.963 178.606 176.600 0.071 0.000 0.992 538 E CA 1.731 58.105 56.400 -0.044 0.000 0.804 538 E CB -0.152 29.492 29.700 -0.092 0.000 0.741 538 E HN 0.587 nan 8.360 nan 0.000 0.458 539 H N -1.822 117.225 119.070 -0.039 0.000 2.525 539 H HA 0.117 4.673 4.556 0.000 0.000 0.275 539 H C 1.281 176.568 175.328 -0.068 0.000 0.984 539 H CA 0.657 56.678 56.048 -0.046 0.000 1.264 539 H CB 0.416 30.161 29.762 -0.028 0.000 1.432 539 H HN 0.089 nan 8.280 nan 0.000 0.549 540 E N 0.015 120.244 120.200 0.048 0.000 2.435 540 E HA 0.022 4.372 4.350 0.000 0.000 0.195 540 E C 1.482 177.909 176.600 -0.289 0.000 1.029 540 E CA 0.633 57.003 56.400 -0.049 0.000 0.865 540 E CB 0.246 29.995 29.700 0.083 0.000 0.833 540 E HN 0.554 nan 8.360 nan 0.000 0.510 541 G N -0.718 107.943 108.800 -0.232 0.000 2.195 541 G HA2 -0.308 3.652 3.960 0.000 0.000 0.224 541 G HA3 -0.308 3.652 3.960 0.000 0.000 0.224 541 G C 0.625 175.316 174.900 -0.347 0.000 0.990 541 G CA 0.259 45.178 45.100 -0.302 0.000 0.639 541 G HN 0.304 nan 8.290 nan 0.000 0.514 542 Y N 0.680 120.846 120.300 -0.224 0.000 2.516 542 Y HA 0.425 4.975 4.550 0.000 0.000 0.291 542 Y C 1.902 177.681 175.900 -0.201 0.000 1.131 542 Y CA 0.456 58.348 58.100 -0.346 0.000 1.281 542 Y CB 0.183 38.105 38.460 -0.897 0.000 1.013 542 Y HN 0.233 nan 8.280 nan 0.000 0.554 543 L N 0.278 121.494 121.223 -0.012 0.000 2.357 543 L HA 0.751 5.091 4.340 0.000 0.000 0.273 543 L C 0.484 177.362 176.870 0.014 0.000 1.080 543 L CA -0.448 54.408 54.840 0.027 0.000 0.803 543 L CB 1.070 43.139 42.059 0.017 0.000 1.174 543 L HN 0.064 nan 8.230 nan 0.000 0.443 544 R N 2.295 122.812 120.500 0.029 0.000 2.810 544 R HA 0.971 5.311 4.340 0.000 0.000 0.266 544 R C -1.754 174.556 176.300 0.016 0.000 1.061 544 R CA -0.464 55.643 56.100 0.012 0.000 0.943 544 R CB 1.679 31.986 30.300 0.012 0.000 1.237 544 R HN 0.612 nan 8.270 nan 0.000 0.459 545 L N -2.042 119.185 121.223 0.007 0.000 3.079 545 L HA 0.646 4.986 4.340 0.000 0.000 0.278 545 L C 0.772 177.643 176.870 0.000 0.000 1.026 545 L CA -0.068 54.776 54.840 0.007 0.000 0.963 545 L CB 1.654 43.718 42.059 0.008 0.000 1.526 545 L HN 1.341 nan 8.230 nan 0.000 0.397 546 E N 0.000 120.200 120.200 0.001 0.000 2.725 546 E HA 0.000 4.350 4.350 0.000 0.000 0.291 546 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 546 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 546 E HN 0.000 nan 8.360 nan 0.000 0.440