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 3b6r_1_A DATA FIRST_RESID 6 DATA SEQUENCE SHNALKLRFP AEDEFPDLSA HNNHMAKVLT PELYAELRAK STPSGFTLDD DATA SEQUENCE VIQTGVDNPG HPYIMTVGCV AGDEESYEVF KDLFDPIIED RHGGYKPSDE DATA SEQUENCE HKTDLNPDNL QGGDDLDPNY VLSSRVRTGR SIRGFCLPPH CSRGERRAIE DATA SEQUENCE KLAVEALSSL DGDLAGRYYA LKSMTEAEQQ QLIDDHFLFD KPVSPLLLAS DATA SEQUENCE GMARDWPDAR GIWHNDNKTF LVWVNEEDHL RVISMQKGGN MKEVFTRFCT DATA SEQUENCE GLTQIETLFK SKDYEFMWNP HLGYILTCPS NLGTGLRAGV HIKLPNLGKH DATA SEQUENCE EKFSEVLKRL RLQKRGTGGV DTAAVGGVFD VSNADRLGFS EVELVQMVVD DATA SEQUENCE GVKLLIEMEQ RLEQGQAIDD LMPAQK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.675 174.600 0.125 0.000 1.055 6 S CA 0.000 58.256 58.200 0.093 0.000 1.107 6 S CB 0.000 63.257 63.200 0.095 0.000 0.593 7 H N 2.333 121.431 119.070 0.047 0.000 2.389 7 H HA 0.265 4.841 4.556 0.034 0.000 0.299 7 H C 1.789 177.144 175.328 0.046 0.000 1.081 7 H CA 2.400 58.475 56.048 0.046 0.000 1.345 7 H CB -0.516 29.270 29.762 0.040 0.000 1.393 7 H HN 0.526 nan 8.280 nan 0.000 0.520 8 N N -0.505 118.160 118.700 -0.057 0.000 2.244 8 N HA -0.131 4.629 4.740 0.034 0.000 0.183 8 N C 1.906 177.379 175.510 -0.061 0.000 1.016 8 N CA 0.713 53.693 53.050 -0.117 0.000 0.866 8 N CB -0.101 38.365 38.487 -0.035 0.000 0.980 8 N HN 0.459 nan 8.380 nan 0.000 0.430 9 A N 1.150 123.966 122.820 -0.006 0.000 1.933 9 A HA -0.129 4.212 4.320 0.034 0.000 0.218 9 A C 2.050 179.648 177.584 0.024 0.000 1.175 9 A CA 0.813 52.859 52.037 0.014 0.000 0.628 9 A CB -0.557 18.462 19.000 0.031 0.000 0.814 9 A HN 0.368 nan 8.150 nan 0.000 0.444 10 L N -0.100 121.139 121.223 0.026 0.000 2.027 10 L HA -0.094 4.266 4.340 0.034 0.000 0.206 10 L C 2.094 179.046 176.870 0.137 0.000 1.074 10 L CA 2.227 57.114 54.840 0.077 0.000 0.745 10 L CB -0.636 41.488 42.059 0.108 0.000 0.898 10 L HN 0.326 nan 8.230 nan 0.000 0.433 11 K N -0.812 119.600 120.400 0.020 0.000 2.147 11 K HA -0.135 4.206 4.320 0.034 0.000 0.205 11 K C 1.912 178.602 176.600 0.150 0.000 1.049 11 K CA 1.140 57.464 56.287 0.063 0.000 0.936 11 K CB -0.294 32.133 32.500 -0.122 0.000 0.722 11 K HN 0.216 nan 8.250 nan 0.000 0.446 12 L N 0.943 122.208 121.223 0.070 0.000 2.353 12 L HA -0.108 4.252 4.340 0.034 0.000 0.220 12 L C 1.939 178.853 176.870 0.074 0.000 1.133 12 L CA 1.439 56.312 54.840 0.055 0.000 0.798 12 L CB -0.373 41.695 42.059 0.015 0.000 0.922 12 L HN 0.041 nan 8.230 nan 0.000 0.445 13 R N -2.072 118.481 120.500 0.088 0.000 2.189 13 R HA -0.007 4.353 4.340 0.034 0.000 0.218 13 R C 0.144 176.416 176.300 -0.046 0.000 1.074 13 R CA 0.210 56.306 56.100 -0.006 0.000 0.991 13 R CB -0.035 30.222 30.300 -0.072 0.000 0.883 13 R HN 0.085 nan 8.270 nan 0.000 0.457 14 F N 0.964 120.915 119.950 0.002 0.000 2.375 14 F HA 0.271 4.819 4.527 0.034 0.000 0.333 14 F C -1.729 174.084 175.800 0.021 0.000 1.104 14 F CA -2.910 55.098 58.000 0.014 0.000 1.149 14 F CB 0.488 39.501 39.000 0.021 0.000 1.190 14 F HN -0.262 nan 8.300 nan 0.000 0.533 15 P HA 0.042 nan 4.420 nan 0.000 0.269 15 P C -0.053 177.345 177.300 0.163 0.000 1.209 15 P CA 0.226 63.406 63.100 0.132 0.000 0.776 15 P CB 0.789 32.550 31.700 0.101 0.000 0.876 16 A N 3.646 126.542 122.820 0.127 0.000 1.917 16 A HA -0.255 4.086 4.320 0.034 0.000 0.219 16 A C 1.814 179.533 177.584 0.224 0.000 1.182 16 A CA 2.069 54.218 52.037 0.186 0.000 0.633 16 A CB -1.194 17.881 19.000 0.125 0.000 0.819 16 A HN 0.749 nan 8.150 nan 0.000 0.448 17 E N -0.891 119.378 120.200 0.115 0.000 2.409 17 E HA -0.166 4.204 4.350 0.034 0.000 0.198 17 E C 0.579 177.253 176.600 0.123 0.000 1.024 17 E CA 1.137 57.589 56.400 0.086 0.000 0.861 17 E CB -0.252 29.451 29.700 0.005 0.000 0.788 17 E HN 0.480 nan 8.360 nan 0.000 0.521 18 D N 0.849 121.329 120.400 0.133 0.000 2.271 18 D HA -0.038 4.622 4.640 0.034 0.000 0.206 18 D C 1.444 177.759 176.300 0.025 0.000 0.967 18 D CA 0.592 54.655 54.000 0.105 0.000 0.867 18 D CB 0.229 41.153 40.800 0.207 0.000 0.960 18 D HN 0.167 nan 8.370 nan 0.000 0.509 19 E N -0.424 119.823 120.200 0.078 0.000 2.415 19 E HA 0.012 4.382 4.350 0.034 0.000 0.197 19 E C 0.185 176.748 176.600 -0.061 0.000 1.007 19 E CA -0.344 56.070 56.400 0.023 0.000 0.890 19 E CB 0.101 29.892 29.700 0.152 0.000 0.891 19 E HN 0.186 nan 8.360 nan 0.000 0.496 20 F N 4.812 124.615 119.950 -0.244 0.000 2.602 20 F HA 0.046 4.593 4.527 0.034 0.000 0.385 20 F C -1.745 173.794 175.800 -0.435 0.000 1.063 20 F CA -2.216 55.442 58.000 -0.569 0.000 1.233 20 F CB 0.388 39.206 39.000 -0.304 0.000 1.067 20 F HN -0.143 nan 8.300 nan 0.000 0.564 21 P HA 0.011 nan 4.420 nan 0.000 0.271 21 P C -1.063 175.770 177.300 -0.779 0.000 1.216 21 P CA -0.284 62.342 63.100 -0.789 0.000 0.776 21 P CB 0.776 32.027 31.700 -0.749 0.000 0.881 22 D N 2.742 122.868 120.400 -0.456 0.000 2.374 22 D HA 0.118 4.778 4.640 0.034 0.000 0.240 22 D C 0.223 176.269 176.300 -0.424 0.000 1.229 22 D CA -0.104 53.703 54.000 -0.322 0.000 0.895 22 D CB -0.330 40.372 40.800 -0.164 0.000 1.046 22 D HN 0.239 nan 8.370 nan 0.000 0.498 23 L N 3.004 123.952 121.223 -0.459 0.000 3.017 23 L HA 0.102 4.462 4.340 0.034 0.000 0.255 23 L C 2.008 178.798 176.870 -0.133 0.000 1.247 23 L CA -0.238 54.275 54.840 -0.545 0.000 1.038 23 L CB 0.028 41.754 42.059 -0.554 0.000 1.380 23 L HN 0.305 nan 8.230 nan 0.000 0.548 24 S N 0.334 116.000 115.700 -0.057 0.000 2.399 24 S HA -0.140 4.350 4.470 0.034 0.000 0.231 24 S C 1.647 176.267 174.600 0.034 0.000 1.022 24 S CA 0.993 59.193 58.200 -0.001 0.000 0.983 24 S CB -0.033 63.164 63.200 -0.004 0.000 0.803 24 S HN 0.404 nan 8.310 nan 0.000 0.480 25 A N 0.248 123.128 122.820 0.100 0.000 2.465 25 A HA 0.451 4.791 4.320 0.034 0.000 0.255 25 A C -0.062 177.538 177.584 0.027 0.000 1.274 25 A CA -0.509 51.554 52.037 0.044 0.000 0.920 25 A CB -0.261 18.739 19.000 0.001 0.000 1.033 25 A HN 0.537 nan 8.150 nan 0.000 0.516 26 H N -0.011 119.005 119.070 -0.090 0.000 2.505 26 H HA 0.436 5.012 4.556 0.034 0.000 0.355 26 H C -0.103 175.169 175.328 -0.094 0.000 1.179 26 H CA -0.473 55.520 56.048 -0.091 0.000 1.343 26 H CB 0.607 30.311 29.762 -0.097 0.000 1.501 26 H HN 0.172 nan 8.280 nan 0.000 0.569 27 N N 2.004 120.692 118.700 -0.020 0.000 2.711 27 N HA 0.070 4.830 4.740 0.034 0.000 0.263 27 N C -1.485 173.989 175.510 -0.061 0.000 1.667 27 N CA -0.457 52.556 53.050 -0.060 0.000 0.785 27 N CB 0.260 38.677 38.487 -0.116 0.000 1.231 27 N HN 0.748 nan 8.380 nan 0.000 0.503 28 N N -1.540 117.134 118.700 -0.044 0.000 2.525 28 N HA 0.305 5.066 4.740 0.034 0.000 0.270 28 N C 0.689 176.153 175.510 -0.076 0.000 1.321 28 N CA -0.572 52.443 53.050 -0.059 0.000 0.797 28 N CB 0.745 39.249 38.487 0.028 0.000 1.529 28 N HN -0.112 nan 8.380 nan 0.000 0.491 29 H N -0.085 119.009 119.070 0.039 0.000 2.352 29 H HA -0.118 4.458 4.556 0.034 0.000 0.299 29 H C 1.400 176.744 175.328 0.028 0.000 1.097 29 H CA 1.739 57.811 56.048 0.040 0.000 1.311 29 H CB 0.066 29.858 29.762 0.051 0.000 1.377 29 H HN 0.543 nan 8.280 nan 0.000 0.504 30 M N 0.924 120.600 119.600 0.126 0.000 2.065 30 M HA -0.142 4.359 4.480 0.034 0.000 0.259 30 M C 2.478 178.781 176.300 0.004 0.000 1.069 30 M CA 1.826 57.149 55.300 0.038 0.000 1.110 30 M CB -0.759 31.841 32.600 0.000 0.000 1.328 30 M HN 0.213 nan 8.290 nan 0.000 0.405 31 A N 0.295 123.110 122.820 -0.008 0.000 1.940 31 A HA -0.244 4.096 4.320 0.034 0.000 0.219 31 A C 2.251 179.833 177.584 -0.004 0.000 1.176 31 A CA 2.192 54.205 52.037 -0.040 0.000 0.631 31 A CB -0.835 18.153 19.000 -0.019 0.000 0.814 31 A HN 0.681 nan 8.150 nan 0.000 0.446 32 K N 0.048 120.457 120.400 0.014 0.000 2.097 32 K HA -0.119 4.221 4.320 0.034 0.000 0.206 32 K C 1.712 178.344 176.600 0.053 0.000 1.049 32 K CA 1.911 58.215 56.287 0.029 0.000 0.933 32 K CB -0.234 32.282 32.500 0.026 0.000 0.717 32 K HN 0.488 nan 8.250 nan 0.000 0.442 33 V N -1.049 118.903 119.914 0.064 0.000 3.307 33 V HA 0.127 4.267 4.120 0.034 0.000 0.253 33 V C 0.842 176.979 176.094 0.072 0.000 1.149 33 V CA -0.118 62.224 62.300 0.070 0.000 1.112 33 V CB -0.233 31.636 31.823 0.077 0.000 0.777 33 V HN 0.104 nan 8.190 nan 0.000 0.464 34 L N 4.290 125.553 121.223 0.067 0.000 2.536 34 L HA 0.364 4.725 4.340 0.034 0.000 0.282 34 L C 0.697 177.701 176.870 0.223 0.000 1.174 34 L CA 0.788 55.700 54.840 0.120 0.000 0.989 34 L CB -0.434 41.658 42.059 0.056 0.000 1.311 34 L HN 0.636 nan 8.230 nan 0.000 0.455 35 T N 1.776 116.435 114.554 0.176 0.000 2.899 35 T HA 0.409 4.779 4.350 0.034 0.000 0.284 35 T C -1.689 173.024 174.700 0.022 0.000 1.004 35 T CA -1.753 60.418 62.100 0.118 0.000 1.043 35 T CB 1.142 70.035 68.868 0.041 0.000 1.013 35 T HN 0.286 nan 8.240 nan 0.000 0.518 36 P HA -0.108 nan 4.420 nan 0.000 0.216 36 P C 1.187 178.336 177.300 -0.252 0.000 1.150 36 P CA 1.110 63.765 63.100 -0.742 0.000 0.843 36 P CB 0.078 31.390 31.700 -0.646 0.000 0.787 37 E N -0.875 119.253 120.200 -0.120 0.000 2.047 37 E HA -0.145 4.226 4.350 0.034 0.000 0.191 37 E C 1.858 178.464 176.600 0.010 0.000 0.987 37 E CA 0.776 57.149 56.400 -0.046 0.000 0.799 37 E CB -1.345 28.336 29.700 -0.031 0.000 0.752 37 E HN 0.097 nan 8.360 nan 0.000 0.449 38 L N -0.179 121.073 121.223 0.049 0.000 2.083 38 L HA -0.171 4.189 4.340 0.034 0.000 0.209 38 L C 2.118 179.056 176.870 0.113 0.000 1.083 38 L CA 1.626 56.514 54.840 0.080 0.000 0.752 38 L CB -0.544 41.573 42.059 0.097 0.000 0.899 38 L HN 0.185 nan 8.230 nan 0.000 0.433 39 Y N -0.020 120.314 120.300 0.057 0.000 2.145 39 Y HA -0.202 4.368 4.550 0.034 0.000 0.286 39 Y C 2.405 178.333 175.900 0.048 0.000 1.145 39 Y CA 1.690 59.847 58.100 0.095 0.000 1.148 39 Y CB -0.608 38.016 38.460 0.273 0.000 0.981 39 Y HN 0.224 nan 8.280 nan 0.000 0.507 40 A N -0.190 122.633 122.820 0.005 0.000 1.972 40 A HA -0.216 4.124 4.320 0.034 0.000 0.219 40 A C 2.218 179.750 177.584 -0.088 0.000 1.169 40 A CA 1.801 53.798 52.037 -0.068 0.000 0.635 40 A CB -0.786 18.204 19.000 -0.016 0.000 0.810 40 A HN 0.652 nan 8.150 nan 0.000 0.446 41 E N -1.139 119.031 120.200 -0.050 0.000 2.107 41 E HA -0.095 4.275 4.350 0.034 0.000 0.191 41 E C 1.170 177.754 176.600 -0.027 0.000 0.982 41 E CA 0.883 57.267 56.400 -0.028 0.000 0.809 41 E CB 0.010 29.711 29.700 0.001 0.000 0.756 41 E HN 0.426 nan 8.360 nan 0.000 0.459 42 L N 0.384 121.583 121.223 -0.040 0.000 2.638 42 L HA 0.131 4.492 4.340 0.034 0.000 0.232 42 L C 2.060 178.916 176.870 -0.022 0.000 1.099 42 L CA 0.419 55.279 54.840 0.032 0.000 0.883 42 L CB 0.025 42.174 42.059 0.150 0.000 1.136 42 L HN 0.061 nan 8.230 nan 0.000 0.492 43 R N -0.011 120.328 120.500 -0.269 0.000 2.249 43 R HA -0.040 4.320 4.340 0.034 0.000 0.230 43 R C 1.641 177.853 176.300 -0.146 0.000 1.121 43 R CA 1.367 57.252 56.100 -0.358 0.000 0.997 43 R CB -0.522 29.333 30.300 -0.742 0.000 0.867 43 R HN 0.179 nan 8.270 nan 0.000 0.465 44 A N 1.041 123.814 122.820 -0.079 0.000 2.178 44 A HA 0.125 4.466 4.320 0.034 0.000 0.211 44 A C 0.294 177.888 177.584 0.016 0.000 1.157 44 A CA -0.038 51.981 52.037 -0.031 0.000 0.780 44 A CB 0.061 19.042 19.000 -0.031 0.000 0.828 44 A HN 0.241 nan 8.150 nan 0.000 0.476 45 K N 0.053 120.490 120.400 0.062 0.000 2.168 45 K HA 0.458 4.798 4.320 0.034 0.000 0.258 45 K C -0.243 176.446 176.600 0.148 0.000 1.010 45 K CA 0.156 56.480 56.287 0.062 0.000 0.929 45 K CB 0.760 33.251 32.500 -0.015 0.000 0.998 45 K HN 0.185 nan 8.250 nan 0.000 0.479 46 S N 0.164 115.901 115.700 0.063 0.000 2.537 46 S HA 0.272 4.763 4.470 0.034 0.000 0.271 46 S C -0.850 173.789 174.600 0.065 0.000 1.148 46 S CA -0.845 57.438 58.200 0.137 0.000 0.868 46 S CB 1.266 64.534 63.200 0.113 0.000 1.115 46 S HN 0.669 nan 8.310 nan 0.000 0.461 47 T N 1.720 116.366 114.554 0.153 0.000 2.847 47 T HA 0.522 4.892 4.350 0.034 0.000 0.279 47 T C -2.001 172.772 174.700 0.121 0.000 0.984 47 T CA -1.390 60.779 62.100 0.116 0.000 0.988 47 T CB 0.434 69.421 68.868 0.199 0.000 1.040 47 T HN 0.363 nan 8.240 nan 0.000 0.528 48 P HA -0.081 nan 4.420 nan 0.000 0.219 48 P C 1.593 178.968 177.300 0.125 0.000 1.146 48 P CA 1.189 64.341 63.100 0.087 0.000 0.808 48 P CB -0.078 31.660 31.700 0.062 0.000 0.779 49 S N -2.198 113.609 115.700 0.178 0.000 2.603 49 S HA 0.250 4.740 4.470 0.034 0.000 0.220 49 S C 1.563 176.382 174.600 0.365 0.000 0.967 49 S CA 0.483 58.835 58.200 0.253 0.000 0.920 49 S CB -1.035 62.352 63.200 0.312 0.000 0.773 49 S HN 0.273 nan 8.310 nan 0.000 0.529 50 G N 0.330 109.299 108.800 0.282 0.000 2.141 50 G HA2 -0.239 3.741 3.960 0.034 0.000 0.231 50 G HA3 -0.239 3.741 3.960 0.034 0.000 0.231 50 G C -0.261 174.788 174.900 0.247 0.000 0.984 50 G CA -0.152 45.104 45.100 0.260 0.000 0.660 50 G HN 0.499 nan 8.290 nan 0.000 0.525 51 F N 3.191 123.148 119.950 0.013 0.000 2.467 51 F HA 0.570 5.118 4.527 0.034 0.000 0.362 51 F C 1.236 177.108 175.800 0.120 0.000 1.090 51 F CA 0.410 58.337 58.000 -0.121 0.000 1.202 51 F CB 0.977 39.870 39.000 -0.180 0.000 1.113 51 F HN 0.305 nan 8.300 nan 0.000 0.541 52 T N 2.957 117.334 114.554 -0.294 0.000 2.938 52 T HA 0.302 4.672 4.350 0.034 0.000 0.285 52 T C 0.822 175.135 174.700 -0.645 0.000 1.028 52 T CA -0.817 61.185 62.100 -0.164 0.000 1.005 52 T CB 1.219 70.011 68.868 -0.128 0.000 1.157 52 T HN 0.565 nan 8.240 nan 0.000 0.550 53 L N 0.583 121.409 121.223 -0.661 0.000 2.083 53 L HA 0.018 4.379 4.340 0.034 0.000 0.209 53 L C 1.939 178.518 176.870 -0.484 0.000 1.083 53 L CA 2.007 56.334 54.840 -0.854 0.000 0.752 53 L CB -1.094 40.674 42.059 -0.485 0.000 0.899 53 L HN 0.712 nan 8.230 nan 0.000 0.433 54 D N -0.244 119.976 120.400 -0.301 0.000 2.144 54 D HA -0.176 4.484 4.640 0.034 0.000 0.199 54 D C 1.757 177.880 176.300 -0.295 0.000 0.984 54 D CA 1.336 55.223 54.000 -0.188 0.000 0.834 54 D CB -0.130 40.609 40.800 -0.101 0.000 0.955 54 D HN 0.464 nan 8.370 nan 0.000 0.465 55 D N 0.065 120.163 120.400 -0.503 0.000 2.117 55 D HA -0.086 4.574 4.640 0.034 0.000 0.198 55 D C 2.320 178.270 176.300 -0.583 0.000 0.982 55 D CA 0.396 53.988 54.000 -0.680 0.000 0.828 55 D CB -0.147 39.787 40.800 -1.444 0.000 0.967 55 D HN 0.071 nan 8.370 nan 0.000 0.464 56 V N 2.243 121.764 119.914 -0.654 0.000 2.332 56 V HA -0.212 3.929 4.120 0.034 0.000 0.248 56 V C 2.438 178.448 176.094 -0.140 0.000 1.055 56 V CA 1.556 63.717 62.300 -0.232 0.000 1.038 56 V CB -0.488 31.107 31.823 -0.379 0.000 0.651 56 V HN 0.308 nan 8.190 nan 0.000 0.450 57 I N -2.333 118.110 120.570 -0.211 0.000 3.728 57 I HA 0.047 4.237 4.170 0.034 0.000 0.307 57 I C 2.196 178.254 176.117 -0.098 0.000 1.276 57 I CA 0.639 61.855 61.300 -0.141 0.000 1.285 57 I CB -0.271 37.630 38.000 -0.165 0.000 1.038 57 I HN 0.203 nan 8.210 nan 0.000 0.445 58 Q N 1.826 121.570 119.800 -0.094 0.000 2.096 58 Q HA -0.259 4.101 4.340 0.034 0.000 0.208 58 Q C 2.325 178.313 176.000 -0.020 0.000 0.993 58 Q CA 3.114 58.881 55.803 -0.060 0.000 0.862 58 Q CB -0.815 27.897 28.738 -0.044 0.000 0.915 58 Q HN 0.566 nan 8.270 nan 0.000 0.416 59 T N -1.593 112.968 114.554 0.011 0.000 2.833 59 T HA -0.080 4.291 4.350 0.034 0.000 0.269 59 T C 1.536 176.256 174.700 0.032 0.000 1.054 59 T CA 1.473 63.592 62.100 0.031 0.000 1.135 59 T CB -0.601 68.301 68.868 0.056 0.000 0.869 59 T HN 0.531 nan 8.240 nan 0.000 0.466 60 G N 0.138 108.953 108.800 0.024 0.000 2.448 60 G HA2 -0.048 3.932 3.960 0.034 0.000 0.218 60 G HA3 -0.048 3.932 3.960 0.034 0.000 0.218 60 G C 1.618 176.566 174.900 0.079 0.000 1.135 60 G CA 0.839 45.966 45.100 0.045 0.000 0.784 60 G HN 0.500 nan 8.290 nan 0.000 0.543 61 V N 1.210 121.125 119.914 0.001 0.000 2.346 61 V HA -0.084 4.056 4.120 0.034 0.000 0.244 61 V C 2.449 178.636 176.094 0.155 0.000 1.037 61 V CA 1.976 64.263 62.300 -0.022 0.000 1.029 61 V CB -0.303 31.440 31.823 -0.134 0.000 0.663 61 V HN 0.216 nan 8.190 nan 0.000 0.454 62 D N 0.163 120.600 120.400 0.061 0.000 2.178 62 D HA -0.051 4.609 4.640 0.034 0.000 0.202 62 D C 0.745 177.055 176.300 0.017 0.000 0.974 62 D CA 0.925 54.949 54.000 0.039 0.000 0.841 62 D CB -0.189 40.618 40.800 0.012 0.000 0.953 62 D HN 0.403 nan 8.370 nan 0.000 0.478 63 N N 0.759 119.467 118.700 0.014 0.000 2.558 63 N HA 0.156 4.916 4.740 0.034 0.000 0.242 63 N C -2.073 173.366 175.510 -0.119 0.000 0.979 63 N CA -1.163 51.859 53.050 -0.046 0.000 0.931 63 N CB 2.181 40.661 38.487 -0.011 0.000 1.122 63 N HN -0.096 nan 8.380 nan 0.000 0.508 64 P HA -0.114 nan 4.420 nan 0.000 0.218 64 P C 0.949 178.105 177.300 -0.241 0.000 1.148 64 P CA 1.194 63.922 63.100 -0.620 0.000 0.822 64 P CB 0.346 31.673 31.700 -0.622 0.000 0.784 65 G N -1.239 107.487 108.800 -0.123 0.000 2.553 65 G HA2 -0.202 3.778 3.960 0.034 0.000 0.242 65 G HA3 -0.202 3.778 3.960 0.034 0.000 0.242 65 G C -0.848 174.055 174.900 0.005 0.000 1.277 65 G CA -0.144 44.935 45.100 -0.034 0.000 0.910 65 G HN 0.522 nan 8.290 nan 0.000 0.576 66 H N 0.175 119.193 119.070 -0.087 0.000 3.046 66 H HA 0.425 5.001 4.556 0.034 0.000 0.363 66 H C -2.012 173.254 175.328 -0.103 0.000 1.203 66 H CA -0.651 55.332 56.048 -0.109 0.000 1.169 66 H CB 1.869 31.574 29.762 -0.095 0.000 1.851 66 H HN 0.181 nan 8.280 nan 0.000 0.546 67 P HA -0.202 nan 4.420 nan 0.000 0.214 67 P C 1.004 178.399 177.300 0.158 0.000 1.169 67 P CA 1.716 64.682 63.100 -0.223 0.000 0.908 67 P CB 0.038 31.441 31.700 -0.496 0.000 0.791 68 Y N -1.157 119.369 120.300 0.377 0.000 2.114 68 Y HA -0.063 4.508 4.550 0.034 0.000 0.284 68 Y C 1.484 177.455 175.900 0.119 0.000 1.143 68 Y CA 0.012 58.234 58.100 0.204 0.000 1.135 68 Y CB -1.223 37.323 38.460 0.142 0.000 0.980 68 Y HN -0.080 nan 8.280 nan 0.000 0.499 69 I N 1.518 122.269 120.570 0.301 0.000 2.313 69 I HA 0.121 4.311 4.170 0.034 0.000 0.286 69 I C -0.072 176.111 176.117 0.110 0.000 1.091 69 I CA -0.594 60.791 61.300 0.142 0.000 1.216 69 I CB -0.004 38.035 38.000 0.066 0.000 1.434 69 I HN 0.150 nan 8.210 nan 0.000 0.487 70 M N 6.800 126.438 119.600 0.064 0.000 2.146 70 M HA 0.207 4.707 4.480 0.034 0.000 0.352 70 M C 0.449 176.768 176.300 0.031 0.000 1.343 70 M CA -0.079 55.207 55.300 -0.023 0.000 1.115 70 M CB 0.608 33.096 32.600 -0.186 0.000 1.657 70 M HN 0.680 nan 8.290 nan 0.000 0.471 71 T N 1.486 116.066 114.554 0.043 0.000 2.847 71 T HA 0.315 4.686 4.350 0.034 0.000 0.279 71 T C 1.087 175.894 174.700 0.177 0.000 0.984 71 T CA -1.128 61.032 62.100 0.100 0.000 0.988 71 T CB 1.149 70.058 68.868 0.068 0.000 1.040 71 T HN 0.522 nan 8.240 nan 0.000 0.528 72 V N 1.037 121.072 119.914 0.202 0.000 2.323 72 V HA 0.168 4.308 4.120 0.034 0.000 0.244 72 V C 2.419 178.620 176.094 0.179 0.000 1.041 72 V CA 1.742 64.184 62.300 0.238 0.000 1.025 72 V CB -1.783 30.141 31.823 0.169 0.000 0.656 72 V HN 1.429 nan 8.190 nan 0.000 0.451 73 G N 0.191 109.066 108.800 0.125 0.000 2.147 73 G HA2 -0.270 3.710 3.960 0.034 0.000 0.244 73 G HA3 -0.270 3.710 3.960 0.034 0.000 0.244 73 G C 0.126 175.067 174.900 0.070 0.000 1.005 73 G CA 0.454 45.607 45.100 0.087 0.000 0.713 73 G HN 1.347 nan 8.290 nan 0.000 0.515 74 C N -2.406 116.960 119.300 0.109 0.000 3.292 74 C HA 0.918 5.398 4.460 0.034 0.000 0.338 74 C C -0.173 174.952 174.990 0.225 0.000 1.323 74 C CA -0.396 58.691 59.018 0.115 0.000 1.232 74 C CB 1.646 29.402 27.740 0.026 0.000 1.517 74 C HN 1.950 nan 8.230 nan 0.000 0.470 75 V N -1.427 118.650 119.914 0.271 0.000 3.147 75 V HA 1.004 5.144 4.120 0.034 0.000 0.306 75 V C -0.081 176.207 176.094 0.324 0.000 1.209 75 V CA -0.024 62.440 62.300 0.274 0.000 1.023 75 V CB 1.160 33.100 31.823 0.195 0.000 1.059 75 V HN 2.416 nan 8.190 nan 0.000 0.435 76 A N 1.238 124.071 122.820 0.022 0.000 2.303 76 A HA 0.814 5.154 4.320 0.034 0.000 0.317 76 A C 1.014 178.413 177.584 -0.307 0.000 1.149 76 A CA 0.017 51.922 52.037 -0.220 0.000 0.822 76 A CB 1.220 19.719 19.000 -0.836 0.000 1.131 76 A HN 2.013 nan 8.150 nan 0.000 0.493 77 G N 0.294 108.611 108.800 -0.804 0.000 3.020 77 G HA2 0.423 4.403 3.960 0.034 0.000 0.217 77 G HA3 0.423 4.403 3.960 0.034 0.000 0.217 77 G C -0.180 174.382 174.900 -0.564 0.000 1.144 77 G CA 0.775 45.049 45.100 -1.377 0.000 0.760 77 G HN 0.917 nan 8.290 nan 0.000 0.548 78 D N -2.576 117.634 120.400 -0.316 0.000 2.725 78 D HA 0.067 4.727 4.640 0.034 0.000 0.292 78 D C 0.600 176.893 176.300 -0.012 0.000 1.288 78 D CA -0.675 53.283 54.000 -0.071 0.000 0.784 78 D CB 0.525 41.333 40.800 0.013 0.000 1.308 78 D HN -0.073 nan 8.370 nan 0.000 0.429 79 E N -0.525 119.716 120.200 0.069 0.000 2.118 79 E HA -0.233 4.138 4.350 0.034 0.000 0.195 79 E C 0.852 177.522 176.600 0.116 0.000 0.992 79 E CA 1.506 57.976 56.400 0.117 0.000 0.804 79 E CB 0.104 29.876 29.700 0.120 0.000 0.741 79 E HN 0.446 nan 8.360 nan 0.000 0.458 80 E N 0.011 120.262 120.200 0.084 0.000 2.268 80 E HA -0.074 4.296 4.350 0.034 0.000 0.195 80 E C 1.978 178.631 176.600 0.089 0.000 0.995 80 E CA 0.819 57.266 56.400 0.078 0.000 0.836 80 E CB -0.007 29.730 29.700 0.061 0.000 0.763 80 E HN 0.105 nan 8.360 nan 0.000 0.491 81 S N 0.108 115.866 115.700 0.096 0.000 2.374 81 S HA -0.200 4.291 4.470 0.034 0.000 0.227 81 S C 1.401 176.119 174.600 0.196 0.000 1.037 81 S CA 1.173 59.511 58.200 0.231 0.000 1.024 81 S CB -0.381 62.895 63.200 0.127 0.000 0.861 81 S HN 0.362 nan 8.310 nan 0.000 0.456 82 Y N 1.252 121.571 120.300 0.031 0.000 2.352 82 Y HA -0.035 4.535 4.550 0.035 0.000 0.292 82 Y C 2.469 178.450 175.900 0.135 0.000 1.136 82 Y CA 1.055 59.132 58.100 -0.039 0.000 1.227 82 Y CB -0.268 38.080 38.460 -0.187 0.000 0.991 82 Y HN 0.235 nan 8.280 nan 0.000 0.545 83 E N -0.232 120.093 120.200 0.208 0.000 2.045 83 E HA -0.079 4.292 4.350 0.034 0.000 0.190 83 E C 2.235 178.861 176.600 0.044 0.000 0.968 83 E CA 1.126 57.596 56.400 0.118 0.000 0.813 83 E CB -0.558 29.179 29.700 0.062 0.000 0.780 83 E HN 0.070 nan 8.360 nan 0.000 0.455 84 V N 0.278 120.145 119.914 -0.078 0.000 2.324 84 V HA -0.215 3.925 4.120 0.034 0.000 0.250 84 V C 1.090 176.896 176.094 -0.481 0.000 1.060 84 V CA 1.703 63.784 62.300 -0.366 0.000 1.042 84 V CB -0.515 30.920 31.823 -0.646 0.000 0.650 84 V HN 0.252 nan 8.190 nan 0.000 0.450 85 F N 0.377 120.450 119.950 0.205 0.000 2.923 85 F HA 0.260 4.807 4.527 0.033 0.000 0.314 85 F C 1.704 177.662 175.800 0.262 0.000 1.196 85 F CA -0.739 57.364 58.000 0.173 0.000 1.320 85 F CB -0.464 38.606 39.000 0.117 0.000 0.953 85 F HN 0.148 nan 8.300 nan 0.000 0.505 86 K N -0.630 119.974 120.400 0.341 0.000 2.147 86 K HA -0.171 4.170 4.320 0.034 0.000 0.205 86 K C 0.675 177.430 176.600 0.258 0.000 1.049 86 K CA 1.838 58.332 56.287 0.345 0.000 0.936 86 K CB -0.194 32.437 32.500 0.218 0.000 0.722 86 K HN 0.111 nan 8.250 nan 0.000 0.446 87 D N 0.899 121.407 120.400 0.179 0.000 2.309 87 D HA -0.098 4.562 4.640 0.034 0.000 0.212 87 D C 1.727 178.096 176.300 0.115 0.000 0.968 87 D CA 0.698 54.775 54.000 0.128 0.000 0.882 87 D CB 0.140 40.997 40.800 0.095 0.000 0.918 87 D HN 0.251 nan 8.370 nan 0.000 0.503 88 L N -1.058 120.225 121.223 0.101 0.000 2.265 88 L HA 0.086 4.446 4.340 0.034 0.000 0.195 88 L C 1.869 178.747 176.870 0.013 0.000 1.083 88 L CA 0.872 55.697 54.840 -0.025 0.000 0.798 88 L CB -0.458 41.464 42.059 -0.228 0.000 0.989 88 L HN -0.242 nan 8.230 nan 0.000 0.472 89 F N 0.922 120.992 119.950 0.200 0.000 2.126 89 F HA -0.218 4.330 4.527 0.034 0.000 0.299 89 F C 2.257 178.186 175.800 0.216 0.000 1.096 89 F CA 1.577 59.718 58.000 0.234 0.000 1.255 89 F CB -0.988 38.224 39.000 0.353 0.000 0.997 89 F HN 0.193 nan 8.300 nan 0.000 0.479 90 D N 0.025 120.652 120.400 0.378 0.000 2.106 90 D HA -0.162 4.499 4.640 0.034 0.000 0.191 90 D C -0.324 176.109 176.300 0.221 0.000 0.997 90 D CA 1.660 55.831 54.000 0.285 0.000 0.834 90 D CB -1.866 39.062 40.800 0.213 0.000 0.956 90 D HN 0.187 nan 8.370 nan 0.000 0.448 91 P HA -0.032 nan 4.420 nan 0.000 0.217 91 P C 1.736 179.122 177.300 0.143 0.000 1.150 91 P CA 0.734 63.918 63.100 0.141 0.000 0.832 91 P CB 0.078 31.848 31.700 0.117 0.000 0.787 92 I N -1.278 119.385 120.570 0.155 0.000 2.202 92 I HA -0.215 3.975 4.170 0.034 0.000 0.242 92 I C 2.251 178.397 176.117 0.048 0.000 1.091 92 I CA 1.376 62.741 61.300 0.109 0.000 1.368 92 I CB -0.468 37.628 38.000 0.159 0.000 1.058 92 I HN -0.132 nan 8.210 nan 0.000 0.410 93 I N 0.453 121.134 120.570 0.186 0.000 2.179 93 I HA -0.313 3.877 4.170 0.034 0.000 0.242 93 I C 2.618 178.876 176.117 0.235 0.000 1.088 93 I CA 1.509 62.952 61.300 0.240 0.000 1.357 93 I CB -0.385 37.795 38.000 0.300 0.000 1.051 93 I HN 0.294 nan 8.210 nan 0.000 0.409 94 E N 0.768 121.096 120.200 0.213 0.000 2.085 94 E HA -0.297 4.073 4.350 0.034 0.000 0.194 94 E C 1.880 178.563 176.600 0.138 0.000 0.994 94 E CA 1.560 58.079 56.400 0.197 0.000 0.801 94 E CB 0.000 29.790 29.700 0.150 0.000 0.743 94 E HN 0.384 nan 8.360 nan 0.000 0.453 95 D N -0.106 120.345 120.400 0.084 0.000 2.097 95 D HA -0.162 4.498 4.640 0.034 0.000 0.197 95 D C 2.182 178.465 176.300 -0.029 0.000 0.984 95 D CA 0.918 54.960 54.000 0.071 0.000 0.826 95 D CB 0.011 40.900 40.800 0.149 0.000 0.973 95 D HN -0.007 nan 8.370 nan 0.000 0.460 96 R N 0.216 120.541 120.500 -0.290 0.000 2.092 96 R HA -0.083 4.278 4.340 0.034 0.000 0.231 96 R C 1.328 177.417 176.300 -0.352 0.000 1.119 96 R CA 1.348 57.176 56.100 -0.454 0.000 0.970 96 R CB -0.501 29.372 30.300 -0.712 0.000 0.864 96 R HN 0.256 nan 8.270 nan 0.000 0.440 97 H N -0.562 118.514 119.070 0.009 0.000 2.605 97 H HA 0.271 4.847 4.556 0.034 0.000 0.308 97 H C 0.235 175.635 175.328 0.119 0.000 1.080 97 H CA 0.350 56.432 56.048 0.056 0.000 1.119 97 H CB -0.105 29.671 29.762 0.023 0.000 1.479 97 H HN 0.441 nan 8.280 nan 0.000 0.537 98 G N 0.982 109.876 108.800 0.156 0.000 2.393 98 G HA2 -0.212 3.768 3.960 0.034 0.000 0.299 98 G HA3 -0.212 3.768 3.960 0.034 0.000 0.299 98 G C 1.153 176.151 174.900 0.163 0.000 0.990 98 G CA 0.692 45.882 45.100 0.149 0.000 1.118 98 G HN 0.878 nan 8.290 nan 0.000 0.513 99 G N -1.583 107.313 108.800 0.160 0.000 2.163 99 G HA2 -0.154 3.827 3.960 0.034 0.000 0.213 99 G HA3 -0.154 3.827 3.960 0.034 0.000 0.213 99 G C 0.374 175.359 174.900 0.140 0.000 0.991 99 G CA 0.430 45.608 45.100 0.130 0.000 0.653 99 G HN 1.757 nan 8.290 nan 0.000 0.518 100 Y N 3.501 123.856 120.300 0.091 0.000 2.697 100 Y HA 0.426 4.997 4.550 0.034 0.000 0.349 100 Y C 0.932 176.886 175.900 0.090 0.000 1.120 100 Y CA -0.156 57.984 58.100 0.068 0.000 1.468 100 Y CB 0.383 38.873 38.460 0.051 0.000 1.182 100 Y HN 0.048 nan 8.280 nan 0.000 0.525 101 K N 7.504 127.729 120.400 -0.293 0.000 2.168 101 K HA 0.136 4.476 4.320 0.034 0.000 0.258 101 K C -1.746 174.794 176.600 -0.100 0.000 1.010 101 K CA -1.747 54.448 56.287 -0.153 0.000 0.929 101 K CB 0.537 32.950 32.500 -0.144 0.000 0.998 101 K HN 0.380 nan 8.250 nan 0.000 0.479 102 P HA -0.131 nan 4.420 nan 0.000 0.221 102 P C 0.875 177.972 177.300 -0.337 0.000 1.145 102 P CA 1.248 64.310 63.100 -0.063 0.000 0.795 102 P CB 0.255 31.927 31.700 -0.047 0.000 0.775 103 S N -3.241 112.337 115.700 -0.203 0.000 2.535 103 S HA 0.071 4.561 4.470 0.034 0.000 0.214 103 S C 0.734 175.249 174.600 -0.142 0.000 0.980 103 S CA -0.292 57.789 58.200 -0.198 0.000 0.907 103 S CB -0.599 62.525 63.200 -0.128 0.000 0.790 103 S HN -0.029 nan 8.310 nan 0.000 0.510 104 D N 2.417 122.704 120.400 -0.188 0.000 2.361 104 D HA 0.218 4.879 4.640 0.034 0.000 0.239 104 D C 0.007 176.324 176.300 0.029 0.000 1.200 104 D CA 0.355 54.207 54.000 -0.246 0.000 0.915 104 D CB 0.565 40.891 40.800 -0.790 0.000 1.170 104 D HN 0.520 nan 8.370 nan 0.000 0.444 105 E N -0.087 120.148 120.200 0.059 0.000 2.227 105 E HA 0.241 4.611 4.350 0.034 0.000 0.268 105 E C -1.331 175.395 176.600 0.210 0.000 0.907 105 E CA -0.729 55.758 56.400 0.146 0.000 0.786 105 E CB 1.271 31.010 29.700 0.064 0.000 1.191 105 E HN 0.398 nan 8.360 nan 0.000 0.411 106 H N 2.779 121.891 119.070 0.070 0.000 2.481 106 H HA 0.336 4.912 4.556 0.033 0.000 0.333 106 H C -1.076 174.281 175.328 0.048 0.000 1.066 106 H CA -0.701 55.350 56.048 0.004 0.000 1.209 106 H CB 0.790 30.448 29.762 -0.172 0.000 1.445 106 H HN 0.137 nan 8.280 nan 0.000 0.488 107 K N 4.227 124.319 120.400 -0.514 0.000 2.185 107 K HA 0.273 4.613 4.320 0.034 0.000 0.269 107 K C -0.594 175.845 176.600 -0.269 0.000 0.987 107 K CA -0.583 55.566 56.287 -0.229 0.000 0.865 107 K CB 1.653 34.077 32.500 -0.127 0.000 1.090 107 K HN 0.664 nan 8.250 nan 0.000 0.450 108 T N 1.898 116.498 114.554 0.077 0.000 2.795 108 T HA 0.202 4.572 4.350 0.034 0.000 0.282 108 T C -0.696 174.092 174.700 0.147 0.000 0.980 108 T CA -0.427 61.794 62.100 0.202 0.000 1.012 108 T CB 0.858 69.902 68.868 0.293 0.000 0.936 108 T HN 0.317 nan 8.240 nan 0.000 0.457 109 D N 3.184 123.701 120.400 0.195 0.000 2.386 109 D HA 0.239 4.899 4.640 0.034 0.000 0.247 109 D C -0.293 176.168 176.300 0.268 0.000 1.336 109 D CA -0.437 53.672 54.000 0.181 0.000 0.976 109 D CB 0.722 41.614 40.800 0.153 0.000 1.257 109 D HN 0.375 nan 8.370 nan 0.000 0.570 110 L N 3.038 124.381 121.223 0.200 0.000 3.034 110 L HA 0.302 4.663 4.340 0.034 0.000 0.245 110 L C 0.336 177.233 176.870 0.046 0.000 1.295 110 L CA -0.323 54.612 54.840 0.159 0.000 1.068 110 L CB -0.116 42.003 42.059 0.100 0.000 1.426 110 L HN 0.116 nan 8.230 nan 0.000 0.531 111 N N 0.741 119.512 118.700 0.118 0.000 2.546 111 N HA 0.271 5.031 4.740 0.034 0.000 0.238 111 N C -1.912 173.694 175.510 0.160 0.000 0.984 111 N CA -2.121 50.976 53.050 0.078 0.000 0.935 111 N CB 1.694 40.227 38.487 0.075 0.000 1.122 111 N HN -0.175 nan 8.380 nan 0.000 0.510 112 P HA -0.086 nan 4.420 nan 0.000 0.219 112 P C 0.275 177.693 177.300 0.196 0.000 1.146 112 P CA 1.011 64.235 63.100 0.208 0.000 0.808 112 P CB 0.359 32.077 31.700 0.030 0.000 0.779 113 D N -1.221 119.247 120.400 0.112 0.000 2.310 113 D HA -0.090 4.571 4.640 0.034 0.000 0.212 113 D C 1.266 177.620 176.300 0.090 0.000 0.965 113 D CA 0.836 54.887 54.000 0.085 0.000 0.879 113 D CB -0.726 40.106 40.800 0.053 0.000 0.921 113 D HN 0.387 nan 8.370 nan 0.000 0.510 114 N N 0.013 118.782 118.700 0.115 0.000 2.494 114 N HA -0.027 4.733 4.740 0.034 0.000 0.182 114 N C 0.455 176.018 175.510 0.088 0.000 1.076 114 N CA -0.338 52.769 53.050 0.096 0.000 0.908 114 N CB 0.348 38.898 38.487 0.105 0.000 0.967 114 N HN 0.040 nan 8.380 nan 0.000 0.449 115 L N 1.974 123.267 121.223 0.117 0.000 2.367 115 L HA 0.093 4.454 4.340 0.034 0.000 0.275 115 L C -0.540 176.359 176.870 0.048 0.000 1.129 115 L CA 0.057 54.938 54.840 0.067 0.000 0.839 115 L CB 0.781 42.900 42.059 0.100 0.000 1.133 115 L HN -0.017 nan 8.230 nan 0.000 0.453 116 Q N 4.782 124.594 119.800 0.020 0.000 2.340 116 Q HA 0.549 4.909 4.340 0.034 0.000 0.259 116 Q C 0.580 176.587 176.000 0.012 0.000 0.964 116 Q CA 0.311 56.125 55.803 0.019 0.000 0.900 116 Q CB 1.161 29.907 28.738 0.012 0.000 1.228 116 Q HN 1.003 nan 8.270 nan 0.000 0.449 117 G N 2.087 110.899 108.800 0.020 0.000 2.569 117 G HA2 -0.146 3.834 3.960 0.034 0.000 0.259 117 G HA3 -0.146 3.834 3.960 0.034 0.000 0.259 117 G C 0.570 175.480 174.900 0.016 0.000 1.263 117 G CA 0.311 45.421 45.100 0.017 0.000 0.928 117 G HN 1.513 nan 8.290 nan 0.000 0.572 118 G N -1.102 107.704 108.800 0.010 0.000 2.176 118 G HA2 -0.137 3.843 3.960 0.034 0.000 0.253 118 G HA3 -0.137 3.843 3.960 0.034 0.000 0.253 118 G C 0.823 175.737 174.900 0.023 0.000 0.979 118 G CA 1.457 46.560 45.100 0.006 0.000 0.641 118 G HN 2.102 nan 8.290 nan 0.000 0.530 119 D N 0.607 121.025 120.400 0.031 0.000 2.369 119 D HA 0.172 4.832 4.640 0.034 0.000 0.211 119 D C 0.671 176.991 176.300 0.034 0.000 1.077 119 D CA 0.851 54.873 54.000 0.038 0.000 0.842 119 D CB 0.067 40.891 40.800 0.040 0.000 0.947 119 D HN 0.445 nan 8.370 nan 0.000 0.509 120 D N 0.048 120.467 120.400 0.030 0.000 2.837 120 D HA 0.130 4.790 4.640 0.034 0.000 0.340 120 D C -0.221 176.102 176.300 0.038 0.000 1.451 120 D CA -0.661 53.359 54.000 0.033 0.000 0.798 120 D CB -0.418 40.400 40.800 0.029 0.000 1.169 120 D HN -0.114 nan 8.370 nan 0.000 0.449 121 L N 1.671 122.917 121.223 0.039 0.000 2.584 121 L HA 0.110 4.470 4.340 0.034 0.000 0.272 121 L C 0.830 177.745 176.870 0.074 0.000 1.195 121 L CA 0.264 55.133 54.840 0.050 0.000 0.920 121 L CB -0.069 42.016 42.059 0.044 0.000 1.173 121 L HN 0.168 nan 8.230 nan 0.000 0.489 122 D N 7.337 127.799 120.400 0.104 0.000 2.854 122 D HA -0.097 4.563 4.640 0.034 0.000 0.243 122 D C -1.299 175.080 176.300 0.130 0.000 1.243 122 D CA -0.677 53.412 54.000 0.147 0.000 0.883 122 D CB 0.912 41.878 40.800 0.277 0.000 1.145 122 D HN 0.375 nan 8.370 nan 0.000 0.555 123 P HA -0.139 nan 4.420 nan 0.000 0.228 123 P C 0.809 178.082 177.300 -0.045 0.000 1.151 123 P CA 0.522 63.635 63.100 0.021 0.000 0.770 123 P CB 0.375 32.081 31.700 0.011 0.000 0.786 124 N N -1.252 117.377 118.700 -0.119 0.000 2.512 124 N HA -0.098 4.662 4.740 0.034 0.000 0.183 124 N C 1.071 176.187 175.510 -0.656 0.000 1.073 124 N CA 1.041 53.860 53.050 -0.386 0.000 0.911 124 N CB -0.117 38.063 38.487 -0.511 0.000 0.964 124 N HN 0.360 nan 8.380 nan 0.000 0.447 125 Y N -0.609 119.704 120.300 0.021 0.000 2.701 125 Y HA 0.242 4.809 4.550 0.029 0.000 0.275 125 Y C 0.740 176.666 175.900 0.042 0.000 1.133 125 Y CA -0.223 57.895 58.100 0.030 0.000 1.241 125 Y CB 0.283 38.760 38.460 0.028 0.000 1.389 125 Y HN -0.299 nan 8.280 nan 0.000 0.486 126 V N 3.513 123.531 119.914 0.175 0.000 2.389 126 V HA 0.039 4.179 4.120 0.034 0.000 0.264 126 V C 0.855 176.997 176.094 0.080 0.000 1.049 126 V CA 0.164 62.537 62.300 0.122 0.000 0.932 126 V CB 0.662 32.544 31.823 0.098 0.000 1.011 126 V HN 0.362 nan 8.190 nan 0.000 0.475 127 L N 3.616 124.892 121.223 0.089 0.000 2.270 127 L HA 0.162 4.522 4.340 0.034 0.000 0.210 127 L C 0.888 177.802 176.870 0.074 0.000 1.104 127 L CA 0.675 55.556 54.840 0.069 0.000 0.804 127 L CB 0.075 42.177 42.059 0.070 0.000 0.937 127 L HN 0.844 nan 8.230 nan 0.000 0.450 128 S N -2.224 113.524 115.700 0.080 0.000 2.578 128 S HA 0.568 5.058 4.470 0.034 0.000 0.272 128 S C -0.815 173.783 174.600 -0.003 0.000 1.145 128 S CA -0.830 57.400 58.200 0.049 0.000 0.835 128 S CB 2.110 65.354 63.200 0.073 0.000 1.104 128 S HN -0.069 nan 8.310 nan 0.000 0.458 129 S N 0.782 116.478 115.700 -0.007 0.000 2.548 129 S HA 0.947 5.437 4.470 0.034 0.000 0.286 129 S C -0.755 173.828 174.600 -0.029 0.000 1.098 129 S CA -1.068 57.113 58.200 -0.031 0.000 0.930 129 S CB 1.662 64.862 63.200 -0.000 0.000 1.070 129 S HN 1.018 nan 8.310 nan 0.000 0.480 130 R N -0.569 119.893 120.500 -0.063 0.000 2.663 130 R HA 0.799 5.159 4.340 0.034 0.000 0.267 130 R C -2.328 173.916 176.300 -0.093 0.000 1.038 130 R CA -0.886 55.187 56.100 -0.046 0.000 0.886 130 R CB 0.847 31.117 30.300 -0.051 0.000 1.249 130 R HN 0.367 nan 8.270 nan 0.000 0.463 131 V N 1.785 121.641 119.914 -0.097 0.000 2.686 131 V HA 0.658 4.798 4.120 0.034 0.000 0.306 131 V C -1.057 174.932 176.094 -0.174 0.000 1.065 131 V CA -0.765 61.378 62.300 -0.261 0.000 0.894 131 V CB 1.649 33.159 31.823 -0.522 0.000 1.004 131 V HN 0.951 nan 8.190 nan 0.000 0.424 132 R N 1.964 122.385 120.500 -0.131 0.000 2.808 132 R HA 0.948 5.308 4.340 0.034 0.000 0.272 132 R C -0.671 175.701 176.300 0.120 0.000 0.995 132 R CA -0.518 55.611 56.100 0.048 0.000 0.917 132 R CB 1.935 32.194 30.300 -0.068 0.000 1.217 132 R HN 0.614 nan 8.270 nan 0.000 0.471 133 T N -1.061 113.601 114.554 0.179 0.000 2.671 133 T HA 0.794 5.165 4.350 0.034 0.000 0.300 133 T C -1.336 173.351 174.700 -0.021 0.000 1.238 133 T CA -0.353 61.818 62.100 0.118 0.000 1.020 133 T CB 1.440 70.462 68.868 0.257 0.000 1.503 133 T HN 0.988 nan 8.240 nan 0.000 0.497 134 G N 1.092 109.850 108.800 -0.069 0.000 2.563 134 G HA2 0.742 4.723 3.960 0.034 0.000 0.302 134 G HA3 0.742 4.723 3.960 0.034 0.000 0.302 134 G C -1.634 173.135 174.900 -0.219 0.000 1.301 134 G CA -0.590 44.441 45.100 -0.114 0.000 0.965 134 G HN 0.593 nan 8.290 nan 0.000 0.480 135 R N -0.159 120.192 120.500 -0.250 0.000 2.771 135 R HA 0.724 5.084 4.340 0.034 0.000 0.274 135 R C -1.102 175.118 176.300 -0.134 0.000 0.987 135 R CA -0.752 55.125 56.100 -0.372 0.000 0.908 135 R CB 2.161 31.946 30.300 -0.858 0.000 1.213 135 R HN 0.527 nan 8.270 nan 0.000 0.468 136 S N 1.358 117.045 115.700 -0.021 0.000 2.513 136 S HA 0.577 5.067 4.470 0.034 0.000 0.299 136 S C 0.047 174.887 174.600 0.401 0.000 1.087 136 S CA -0.702 57.559 58.200 0.103 0.000 1.012 136 S CB 1.656 64.833 63.200 -0.038 0.000 1.044 136 S HN 0.376 nan 8.310 nan 0.000 0.485 137 I N 2.630 123.576 120.570 0.628 0.000 2.312 137 I HA 0.316 4.506 4.170 0.034 0.000 0.291 137 I C 0.707 177.104 176.117 0.467 0.000 1.031 137 I CA -0.524 61.033 61.300 0.429 0.000 1.293 137 I CB 0.699 38.757 38.000 0.095 0.000 1.403 137 I HN 0.513 nan 8.210 nan 0.000 0.484 138 R N 4.991 125.710 120.500 0.364 0.000 2.585 138 R HA 0.213 4.573 4.340 0.034 0.000 0.275 138 R C 1.034 177.444 176.300 0.183 0.000 1.018 138 R CA 1.345 57.603 56.100 0.264 0.000 1.072 138 R CB 0.281 30.707 30.300 0.210 0.000 0.953 138 R HN 0.969 nan 8.270 nan 0.000 0.419 139 G N 2.748 111.590 108.800 0.071 0.000 2.218 139 G HA2 -0.227 3.754 3.960 0.034 0.000 0.216 139 G HA3 -0.227 3.754 3.960 0.034 0.000 0.216 139 G C -0.406 174.284 174.900 -0.351 0.000 0.994 139 G CA -0.171 44.829 45.100 -0.167 0.000 0.637 139 G HN 0.489 nan 8.290 nan 0.000 0.505 140 F N 0.793 120.810 119.950 0.112 0.000 2.546 140 F HA 0.685 5.232 4.527 0.034 0.000 0.320 140 F C 1.148 177.047 175.800 0.166 0.000 1.076 140 F CA -1.018 57.034 58.000 0.087 0.000 0.928 140 F CB 1.365 40.344 39.000 -0.036 0.000 1.189 140 F HN 0.135 nan 8.300 nan 0.000 0.465 141 C N 2.496 121.986 119.300 0.316 0.000 2.656 141 C HA 0.366 4.847 4.460 0.034 0.000 0.391 141 C C 0.351 175.502 174.990 0.269 0.000 1.300 141 C CA -0.584 58.566 59.018 0.219 0.000 2.302 141 C CB -0.049 27.784 27.740 0.156 0.000 2.655 141 C HN 0.394 nan 8.230 nan 0.000 0.656 142 L N 3.236 124.518 121.223 0.097 0.000 2.466 142 L HA 0.258 4.618 4.340 0.034 0.000 0.257 142 L C -1.080 175.843 176.870 0.088 0.000 1.189 142 L CA -1.661 53.188 54.840 0.016 0.000 0.813 142 L CB -0.498 41.499 42.059 -0.103 0.000 1.118 142 L HN 0.422 nan 8.230 nan 0.000 0.471 143 P HA -0.172 nan 4.420 nan 0.000 0.218 143 P C -1.405 175.971 177.300 0.126 0.000 1.152 143 P CA 1.861 65.034 63.100 0.122 0.000 0.857 143 P CB -0.564 31.201 31.700 0.108 0.000 0.787 144 P HA -0.132 nan 4.420 nan 0.000 0.221 144 P C 1.272 178.719 177.300 0.246 0.000 1.150 144 P CA 1.586 64.786 63.100 0.168 0.000 0.800 144 P CB -0.163 31.639 31.700 0.171 0.000 0.787 145 H N -1.603 117.485 119.070 0.031 0.000 3.058 145 H HA 0.145 4.721 4.556 0.034 0.000 0.258 145 H C 0.176 175.551 175.328 0.077 0.000 1.015 145 H CA -0.539 55.546 56.048 0.062 0.000 1.210 145 H CB -0.514 29.171 29.762 -0.129 0.000 1.481 145 H HN 0.076 nan 8.280 nan 0.000 0.492 146 C N 2.236 121.579 119.300 0.072 0.000 2.634 146 C HA 0.509 4.989 4.460 0.034 0.000 0.417 146 C C 1.213 176.199 174.990 -0.007 0.000 1.334 146 C CA -0.306 58.731 59.018 0.032 0.000 1.829 146 C CB -0.330 27.468 27.740 0.098 0.000 2.665 146 C HN 0.638 nan 8.230 nan 0.000 0.614 147 S N 3.100 118.787 115.700 -0.022 0.000 2.652 147 S HA 0.389 4.879 4.470 0.034 0.000 0.270 147 S C 1.008 175.607 174.600 -0.000 0.000 1.243 147 S CA -0.650 57.541 58.200 -0.015 0.000 0.999 147 S CB 0.688 63.878 63.200 -0.017 0.000 0.973 147 S HN 0.859 nan 8.310 nan 0.000 0.544 148 R N 0.596 121.097 120.500 0.002 0.000 2.127 148 R HA -0.077 4.284 4.340 0.034 0.000 0.238 148 R C 2.407 178.698 176.300 -0.016 0.000 1.134 148 R CA 1.502 57.598 56.100 -0.006 0.000 0.975 148 R CB -1.130 29.170 30.300 0.000 0.000 0.865 148 R HN 0.880 nan 8.270 nan 0.000 0.447 149 G N 0.895 109.694 108.800 -0.001 0.000 2.421 149 G HA2 -0.259 3.721 3.960 0.034 0.000 0.216 149 G HA3 -0.259 3.721 3.960 0.034 0.000 0.216 149 G C 1.103 176.010 174.900 0.011 0.000 1.171 149 G CA 0.543 45.648 45.100 0.008 0.000 0.775 149 G HN 0.327 nan 8.290 nan 0.000 0.543 150 E N -0.170 120.055 120.200 0.040 0.000 2.051 150 E HA -0.122 4.249 4.350 0.034 0.000 0.192 150 E C 2.548 179.031 176.600 -0.195 0.000 0.991 150 E CA 0.655 57.097 56.400 0.071 0.000 0.799 150 E CB -0.149 29.660 29.700 0.181 0.000 0.748 150 E HN 0.309 nan 8.360 nan 0.000 0.449 151 R N 0.994 121.408 120.500 -0.143 0.000 2.083 151 R HA -0.162 4.198 4.340 0.034 0.000 0.237 151 R C 2.304 178.475 176.300 -0.214 0.000 1.137 151 R CA 1.586 57.572 56.100 -0.189 0.000 0.951 151 R CB -0.017 30.230 30.300 -0.090 0.000 0.851 151 R HN 0.042 nan 8.270 nan 0.000 0.434 152 R N -0.454 119.959 120.500 -0.144 0.000 2.120 152 R HA -0.069 4.291 4.340 0.034 0.000 0.234 152 R C 2.266 178.459 176.300 -0.178 0.000 1.123 152 R CA 1.282 57.305 56.100 -0.127 0.000 0.975 152 R CB -0.236 30.021 30.300 -0.072 0.000 0.866 152 R HN 0.259 nan 8.270 nan 0.000 0.446 153 A N 0.976 123.671 122.820 -0.209 0.000 1.930 153 A HA -0.102 4.239 4.320 0.034 0.000 0.217 153 A C 2.099 179.389 177.584 -0.490 0.000 1.175 153 A CA 1.053 52.946 52.037 -0.241 0.000 0.627 153 A CB -0.355 18.610 19.000 -0.060 0.000 0.815 153 A HN 0.168 nan 8.150 nan 0.000 0.443 154 I N -0.598 119.534 120.570 -0.730 0.000 2.252 154 I HA -0.247 3.943 4.170 0.034 0.000 0.245 154 I C 2.564 178.411 176.117 -0.451 0.000 1.102 154 I CA 1.732 62.545 61.300 -0.812 0.000 1.385 154 I CB -0.276 37.186 38.000 -0.896 0.000 1.064 154 I HN 0.542 nan 8.210 nan 0.000 0.414 155 E N 1.555 121.565 120.200 -0.317 0.000 2.085 155 E HA -0.317 4.053 4.350 0.034 0.000 0.194 155 E C 2.228 178.682 176.600 -0.244 0.000 0.994 155 E CA 1.557 57.827 56.400 -0.217 0.000 0.801 155 E CB -0.005 29.615 29.700 -0.133 0.000 0.743 155 E HN 0.328 nan 8.360 nan 0.000 0.453 156 K N -0.001 120.265 120.400 -0.224 0.000 2.026 156 K HA -0.184 4.156 4.320 0.034 0.000 0.208 156 K C 2.209 178.700 176.600 -0.181 0.000 1.048 156 K CA 1.151 57.327 56.287 -0.185 0.000 0.929 156 K CB -0.105 32.311 32.500 -0.139 0.000 0.713 156 K HN 0.107 nan 8.250 nan 0.000 0.439 157 L N 1.070 122.152 121.223 -0.235 0.000 2.042 157 L HA -0.129 4.232 4.340 0.034 0.000 0.210 157 L C 2.422 179.298 176.870 0.010 0.000 1.076 157 L CA 2.065 56.786 54.840 -0.198 0.000 0.749 157 L CB -1.081 40.667 42.059 -0.518 0.000 0.893 157 L HN 0.316 nan 8.230 nan 0.000 0.432 158 A N -1.290 121.496 122.820 -0.058 0.000 1.858 158 A HA -0.153 4.187 4.320 0.034 0.000 0.216 158 A C 2.344 179.824 177.584 -0.173 0.000 1.190 158 A CA 1.931 53.975 52.037 0.012 0.000 0.617 158 A CB -0.987 17.984 19.000 -0.049 0.000 0.827 158 A HN 0.216 nan 8.150 nan 0.000 0.443 159 V N 0.298 120.035 119.914 -0.296 0.000 2.332 159 V HA -0.311 3.830 4.120 0.034 0.000 0.248 159 V C 2.413 178.375 176.094 -0.219 0.000 1.055 159 V CA 2.378 64.454 62.300 -0.373 0.000 1.038 159 V CB -1.017 30.526 31.823 -0.465 0.000 0.651 159 V HN 0.637 nan 8.190 nan 0.000 0.450 160 E N 0.373 120.486 120.200 -0.145 0.000 2.033 160 E HA -0.270 4.100 4.350 0.034 0.000 0.199 160 E C 2.365 178.903 176.600 -0.104 0.000 1.011 160 E CA 1.555 57.901 56.400 -0.089 0.000 0.815 160 E CB -0.422 29.253 29.700 -0.042 0.000 0.755 160 E HN 0.601 nan 8.360 nan 0.000 0.451 161 A N 1.304 124.055 122.820 -0.115 0.000 1.865 161 A HA -0.190 4.150 4.320 0.034 0.000 0.217 161 A C 2.268 179.681 177.584 -0.286 0.000 1.191 161 A CA 1.343 53.257 52.037 -0.206 0.000 0.623 161 A CB -0.864 17.934 19.000 -0.337 0.000 0.826 161 A HN 0.150 nan 8.150 nan 0.000 0.444 162 L N 0.592 121.577 121.223 -0.397 0.000 2.079 162 L HA -0.193 4.167 4.340 0.034 0.000 0.210 162 L C 2.824 179.512 176.870 -0.303 0.000 1.081 162 L CA 1.619 56.069 54.840 -0.650 0.000 0.752 162 L CB -0.515 40.861 42.059 -1.140 0.000 0.896 162 L HN 0.623 nan 8.230 nan 0.000 0.433 163 S N -2.246 113.373 115.700 -0.135 0.000 2.522 163 S HA -0.041 4.449 4.470 0.034 0.000 0.227 163 S C 1.827 176.430 174.600 0.005 0.000 0.986 163 S CA 0.811 59.024 58.200 0.021 0.000 0.929 163 S CB 0.003 63.209 63.200 0.009 0.000 0.769 163 S HN 0.282 nan 8.310 nan 0.000 0.529 164 S N 1.083 116.750 115.700 -0.054 0.000 2.501 164 S HA 0.351 4.842 4.470 0.034 0.000 0.220 164 S C 0.581 175.161 174.600 -0.033 0.000 0.997 164 S CA -0.197 57.976 58.200 -0.045 0.000 0.919 164 S CB -0.306 62.850 63.200 -0.073 0.000 0.778 164 S HN 0.477 nan 8.310 nan 0.000 0.523 165 L N 3.192 124.396 121.223 -0.033 0.000 2.453 165 L HA 0.242 4.602 4.340 0.034 0.000 0.272 165 L C 0.096 177.010 176.870 0.074 0.000 1.182 165 L CA -0.263 54.578 54.840 0.002 0.000 0.858 165 L CB 0.262 42.327 42.059 0.009 0.000 1.120 165 L HN 0.283 nan 8.230 nan 0.000 0.474 166 D N 0.572 121.000 120.400 0.046 0.000 2.781 166 D HA 0.707 5.367 4.640 0.034 0.000 0.295 166 D C 0.414 176.739 176.300 0.041 0.000 1.143 166 D CA 0.046 54.078 54.000 0.053 0.000 1.076 166 D CB 0.825 41.641 40.800 0.028 0.000 1.444 166 D HN 0.630 nan 8.370 nan 0.000 0.567 167 G N 0.430 109.251 108.800 0.035 0.000 2.596 167 G HA2 -0.431 3.549 3.960 0.034 0.000 0.304 167 G HA3 -0.431 3.549 3.960 0.034 0.000 0.304 167 G C 0.803 175.725 174.900 0.036 0.000 1.189 167 G CA 0.984 46.099 45.100 0.025 0.000 0.986 167 G HN 0.836 nan 8.290 nan 0.000 0.548 168 D N -0.369 120.045 120.400 0.022 0.000 2.218 168 D HA 0.023 4.684 4.640 0.034 0.000 0.204 168 D C 2.208 178.543 176.300 0.058 0.000 0.976 168 D CA 1.281 55.297 54.000 0.028 0.000 0.853 168 D CB -0.127 40.672 40.800 -0.002 0.000 0.939 168 D HN 0.200 nan 8.370 nan 0.000 0.481 169 L N 0.378 121.643 121.223 0.069 0.000 2.667 169 L HA 0.449 4.809 4.340 0.034 0.000 0.232 169 L C 0.596 177.659 176.870 0.322 0.000 1.138 169 L CA -0.238 54.713 54.840 0.184 0.000 0.921 169 L CB -0.977 41.130 42.059 0.080 0.000 1.180 169 L HN -0.023 nan 8.230 nan 0.000 0.487 170 A N -0.505 122.429 122.820 0.191 0.000 2.511 170 A HA 0.556 4.896 4.320 0.034 0.000 0.242 170 A C 0.857 178.525 177.584 0.141 0.000 1.069 170 A CA 0.820 52.971 52.037 0.189 0.000 0.763 170 A CB 0.001 19.059 19.000 0.097 0.000 1.001 170 A HN 0.412 nan 8.150 nan 0.000 0.498 171 G N 1.174 110.067 108.800 0.155 0.000 2.664 171 G HA2 0.689 4.669 3.960 0.034 0.000 0.303 171 G HA3 0.689 4.669 3.960 0.034 0.000 0.303 171 G C -0.865 173.900 174.900 -0.225 0.000 1.243 171 G CA -0.293 44.648 45.100 -0.265 0.000 0.826 171 G HN 1.301 nan 8.290 nan 0.000 0.498 172 R N -1.898 118.218 120.500 -0.640 0.000 2.739 172 R HA 0.679 5.039 4.340 0.034 0.000 0.271 172 R C -1.983 174.056 176.300 -0.435 0.000 1.010 172 R CA -0.943 54.919 56.100 -0.397 0.000 0.897 172 R CB 1.651 31.666 30.300 -0.476 0.000 1.236 172 R HN 0.564 nan 8.270 nan 0.000 0.466 173 Y N 1.471 121.633 120.300 -0.231 0.000 2.361 173 Y HA 0.476 5.046 4.550 0.033 0.000 0.332 173 Y C -1.454 174.258 175.900 -0.314 0.000 1.101 173 Y CA -0.986 57.087 58.100 -0.045 0.000 1.137 173 Y CB 1.376 39.923 38.460 0.145 0.000 1.207 173 Y HN 0.579 nan 8.280 nan 0.000 0.463 174 Y N 4.229 124.173 120.300 -0.594 0.000 2.363 174 Y HA 0.637 5.207 4.550 0.033 0.000 0.325 174 Y C 0.110 175.568 175.900 -0.737 0.000 0.984 174 Y CA -1.064 56.747 58.100 -0.482 0.000 1.248 174 Y CB 1.066 39.368 38.460 -0.264 0.000 1.116 174 Y HN 0.801 nan 8.280 nan 0.000 0.470 175 A N 2.890 125.465 122.820 -0.409 0.000 2.440 175 A HA 0.296 4.637 4.320 0.034 0.000 0.251 175 A C 0.770 178.239 177.584 -0.191 0.000 1.089 175 A CA -0.247 51.624 52.037 -0.276 0.000 0.779 175 A CB 0.507 19.480 19.000 -0.045 0.000 1.022 175 A HN 0.910 nan 8.150 nan 0.000 0.492 176 L N 1.788 122.879 121.223 -0.220 0.000 2.056 176 L HA -0.116 4.245 4.340 0.034 0.000 0.207 176 L C 2.459 179.249 176.870 -0.133 0.000 1.078 176 L CA 2.171 56.878 54.840 -0.221 0.000 0.749 176 L CB -0.717 41.159 42.059 -0.306 0.000 0.901 176 L HN 0.902 nan 8.230 nan 0.000 0.433 177 K N 0.226 120.556 120.400 -0.116 0.000 2.044 177 K HA -0.181 4.160 4.320 0.034 0.000 0.210 177 K C 1.954 178.529 176.600 -0.041 0.000 1.049 177 K CA 2.183 58.429 56.287 -0.068 0.000 0.927 177 K CB -0.505 31.961 32.500 -0.056 0.000 0.713 177 K HN 0.399 nan 8.250 nan 0.000 0.443 178 S N -0.607 115.071 115.700 -0.037 0.000 2.605 178 S HA 0.144 4.634 4.470 0.034 0.000 0.217 178 S C 0.677 175.267 174.600 -0.016 0.000 0.958 178 S CA -0.513 57.676 58.200 -0.018 0.000 0.919 178 S CB -0.475 62.721 63.200 -0.006 0.000 0.780 178 S HN 0.341 nan 8.310 nan 0.000 0.507 179 M N 4.215 123.795 119.600 -0.034 0.000 2.269 179 M HA 0.091 4.591 4.480 0.034 0.000 0.350 179 M C 0.469 176.752 176.300 -0.027 0.000 1.429 179 M CA 0.176 55.456 55.300 -0.032 0.000 1.063 179 M CB 0.546 33.097 32.600 -0.082 0.000 1.841 179 M HN 0.489 nan 8.290 nan 0.000 0.455 180 T N 0.757 115.303 114.554 -0.013 0.000 2.816 180 T HA 0.176 4.546 4.350 0.034 0.000 0.282 180 T C 0.772 175.453 174.700 -0.032 0.000 0.993 180 T CA -0.703 61.388 62.100 -0.015 0.000 0.994 180 T CB 1.118 69.986 68.868 -0.000 0.000 1.025 180 T HN 0.756 nan 8.240 nan 0.000 0.529 181 E N 0.807 120.990 120.200 -0.028 0.000 2.085 181 E HA -0.052 4.318 4.350 0.034 0.000 0.194 181 E C 2.321 178.895 176.600 -0.043 0.000 0.994 181 E CA 1.774 58.153 56.400 -0.036 0.000 0.801 181 E CB -0.903 28.780 29.700 -0.027 0.000 0.743 181 E HN 0.797 nan 8.360 nan 0.000 0.453 182 A N 0.625 123.425 122.820 -0.033 0.000 1.902 182 A HA -0.237 4.103 4.320 0.034 0.000 0.217 182 A C 2.025 179.576 177.584 -0.054 0.000 1.181 182 A CA 1.840 53.855 52.037 -0.035 0.000 0.623 182 A CB -0.582 18.408 19.000 -0.017 0.000 0.818 182 A HN 0.323 nan 8.150 nan 0.000 0.443 183 E N -0.755 119.411 120.200 -0.056 0.000 2.051 183 E HA -0.260 4.111 4.350 0.034 0.000 0.192 183 E C 2.280 178.781 176.600 -0.164 0.000 0.991 183 E CA 1.247 57.578 56.400 -0.115 0.000 0.799 183 E CB -0.252 29.393 29.700 -0.092 0.000 0.748 183 E HN 0.796 nan 8.360 nan 0.000 0.449 184 Q N 0.853 120.576 119.800 -0.128 0.000 2.077 184 Q HA -0.318 4.042 4.340 0.034 0.000 0.206 184 Q C 2.271 178.200 176.000 -0.118 0.000 0.989 184 Q CA 1.901 57.627 55.803 -0.128 0.000 0.853 184 Q CB 0.005 28.686 28.738 -0.095 0.000 0.907 184 Q HN 0.080 nan 8.270 nan 0.000 0.418 185 Q N 0.162 119.903 119.800 -0.100 0.000 2.079 185 Q HA -0.212 4.149 4.340 0.034 0.000 0.200 185 Q C 1.869 177.796 176.000 -0.122 0.000 0.974 185 Q CA 2.019 57.763 55.803 -0.098 0.000 0.840 185 Q CB -0.244 28.448 28.738 -0.077 0.000 0.898 185 Q HN 0.352 nan 8.270 nan 0.000 0.430 186 Q N -0.581 119.146 119.800 -0.122 0.000 2.061 186 Q HA -0.114 4.246 4.340 0.034 0.000 0.204 186 Q C 1.649 177.541 176.000 -0.181 0.000 0.984 186 Q CA 1.408 57.129 55.803 -0.137 0.000 0.846 186 Q CB -0.473 28.201 28.738 -0.107 0.000 0.902 186 Q HN 0.399 nan 8.270 nan 0.000 0.421 187 L N 0.003 121.125 121.223 -0.168 0.000 2.083 187 L HA -0.099 4.262 4.340 0.034 0.000 0.209 187 L C 2.228 179.019 176.870 -0.133 0.000 1.083 187 L CA 1.457 56.224 54.840 -0.121 0.000 0.752 187 L CB -0.887 41.108 42.059 -0.106 0.000 0.899 187 L HN 0.339 nan 8.230 nan 0.000 0.433 188 I N -0.625 119.858 120.570 -0.145 0.000 2.252 188 I HA -0.273 3.917 4.170 0.034 0.000 0.245 188 I C 1.907 177.850 176.117 -0.291 0.000 1.102 188 I CA 1.078 62.285 61.300 -0.154 0.000 1.385 188 I CB -0.275 37.654 38.000 -0.119 0.000 1.064 188 I HN 0.230 nan 8.210 nan 0.000 0.414 189 D N 0.623 120.849 120.400 -0.291 0.000 2.219 189 D HA -0.153 4.507 4.640 0.034 0.000 0.205 189 D C 1.467 177.451 176.300 -0.528 0.000 0.970 189 D CA 1.104 54.889 54.000 -0.359 0.000 0.851 189 D CB -0.271 40.390 40.800 -0.232 0.000 0.943 189 D HN 0.306 nan 8.370 nan 0.000 0.488 190 D N -0.368 119.719 120.400 -0.522 0.000 2.340 190 D HA -0.043 4.617 4.640 0.034 0.000 0.220 190 D C 0.199 176.110 176.300 -0.647 0.000 1.039 190 D CA 0.223 53.788 54.000 -0.725 0.000 0.866 190 D CB 0.116 40.245 40.800 -1.119 0.000 0.913 190 D HN 0.330 nan 8.370 nan 0.000 0.523 191 H N -1.203 117.730 119.070 -0.229 0.000 2.936 191 H HA -0.181 4.396 4.556 0.034 0.000 0.276 191 H C 0.271 175.784 175.328 0.309 0.000 1.216 191 H CA 0.439 56.501 56.048 0.023 0.000 1.132 191 H CB -1.875 27.907 29.762 0.033 0.000 1.303 191 H HN 0.222 nan 8.280 nan 0.000 0.370 192 F N -0.283 119.796 119.950 0.216 0.000 2.721 192 F HA 0.229 4.775 4.527 0.031 0.000 0.301 192 F C 1.208 177.270 175.800 0.436 0.000 1.096 192 F CA -0.410 57.797 58.000 0.345 0.000 1.308 192 F CB 0.306 39.408 39.000 0.169 0.000 1.086 192 F HN 0.022 nan 8.300 nan 0.000 0.587 193 L N 1.151 122.600 121.223 0.377 0.000 2.334 193 L HA 0.458 4.818 4.340 0.034 0.000 0.277 193 L C -0.617 176.269 176.870 0.026 0.000 1.075 193 L CA -0.669 54.221 54.840 0.083 0.000 0.804 193 L CB 0.642 42.675 42.059 -0.042 0.000 1.174 193 L HN 0.014 nan 8.230 nan 0.000 0.438 194 F N 1.074 120.813 119.950 -0.352 0.000 2.565 194 F HA 0.777 5.323 4.527 0.033 0.000 0.313 194 F C -0.801 174.905 175.800 -0.157 0.000 1.091 194 F CA -0.982 56.749 58.000 -0.449 0.000 0.915 194 F CB 0.963 39.266 39.000 -1.163 0.000 1.208 194 F HN 0.477 nan 8.300 nan 0.000 0.453 195 D N 0.711 121.174 120.400 0.105 0.000 2.621 195 D HA 0.304 4.965 4.640 0.034 0.000 0.255 195 D C -1.215 175.020 176.300 -0.108 0.000 1.122 195 D CA -1.045 52.989 54.000 0.057 0.000 1.096 195 D CB 0.926 41.699 40.800 -0.045 0.000 1.282 195 D HN 0.681 nan 8.370 nan 0.000 0.619 196 K N 0.748 120.811 120.400 -0.562 0.000 2.451 196 K HA 0.140 4.481 4.320 0.034 0.000 0.280 196 K C -2.319 173.896 176.600 -0.642 0.000 1.020 196 K CA -1.056 54.403 56.287 -1.380 0.000 1.008 196 K CB 0.251 32.013 32.500 -1.231 0.000 0.917 196 K HN 0.090 nan 8.250 nan 0.000 0.478 197 P HA -0.115 nan 4.420 nan 0.000 0.266 197 P C 0.169 177.354 177.300 -0.192 0.000 1.195 197 P CA -0.197 62.753 63.100 -0.249 0.000 0.768 197 P CB 0.692 32.288 31.700 -0.173 0.000 0.838 198 V N -0.635 119.212 119.914 -0.111 0.000 3.661 198 V HA 0.130 4.270 4.120 0.034 0.000 0.271 198 V C 0.818 176.882 176.094 -0.051 0.000 1.315 198 V CA 0.265 62.516 62.300 -0.082 0.000 1.072 198 V CB -0.148 31.639 31.823 -0.060 0.000 0.830 198 V HN 0.485 nan 8.190 nan 0.000 0.443 199 S N 2.106 117.783 115.700 -0.038 0.000 2.488 199 S HA 0.329 4.819 4.470 0.034 0.000 0.278 199 S C -1.143 173.449 174.600 -0.015 0.000 1.259 199 S CA -0.693 57.497 58.200 -0.016 0.000 1.061 199 S CB 1.168 64.369 63.200 0.002 0.000 0.910 199 S HN 0.300 nan 8.310 nan 0.000 0.491 200 P HA -0.041 nan 4.420 nan 0.000 0.222 200 P C 1.181 178.485 177.300 0.008 0.000 1.147 200 P CA 0.455 63.552 63.100 -0.006 0.000 0.790 200 P CB 0.139 31.833 31.700 -0.010 0.000 0.780 201 L N -1.503 119.729 121.223 0.015 0.000 2.046 201 L HA -0.146 4.214 4.340 0.034 0.000 0.208 201 L C 2.300 179.194 176.870 0.041 0.000 1.077 201 L CA 1.789 56.647 54.840 0.031 0.000 0.747 201 L CB -1.306 40.775 42.059 0.037 0.000 0.896 201 L HN -0.027 nan 8.230 nan 0.000 0.432 202 L N -1.914 119.329 121.223 0.032 0.000 2.068 202 L HA -0.147 4.214 4.340 0.034 0.000 0.204 202 L C 2.369 179.262 176.870 0.037 0.000 1.076 202 L CA 0.738 55.601 54.840 0.039 0.000 0.753 202 L CB -0.425 41.648 42.059 0.023 0.000 0.910 202 L HN 0.200 nan 8.230 nan 0.000 0.439 203 L N 0.006 121.236 121.223 0.013 0.000 2.042 203 L HA -0.199 4.161 4.340 0.034 0.000 0.210 203 L C 2.766 179.656 176.870 0.034 0.000 1.076 203 L CA 1.251 56.098 54.840 0.012 0.000 0.749 203 L CB -0.725 41.327 42.059 -0.012 0.000 0.893 203 L HN 0.244 nan 8.230 nan 0.000 0.432 204 A N -0.248 122.591 122.820 0.032 0.000 2.121 204 A HA -0.152 4.189 4.320 0.034 0.000 0.218 204 A C 2.432 180.051 177.584 0.059 0.000 1.154 204 A CA 1.558 53.617 52.037 0.037 0.000 0.679 204 A CB -0.484 18.532 19.000 0.026 0.000 0.795 204 A HN 0.538 nan 8.150 nan 0.000 0.458 205 S N -2.176 113.571 115.700 0.078 0.000 2.496 205 S HA 0.346 4.836 4.470 0.034 0.000 0.224 205 S C 1.514 176.200 174.600 0.143 0.000 0.996 205 S CA 1.161 59.430 58.200 0.115 0.000 0.927 205 S CB -0.211 63.063 63.200 0.124 0.000 0.774 205 S HN 1.831 nan 8.310 nan 0.000 0.524 206 G N 1.552 110.424 108.800 0.120 0.000 2.175 206 G HA2 -0.317 3.663 3.960 0.034 0.000 0.244 206 G HA3 -0.317 3.663 3.960 0.034 0.000 0.244 206 G C 0.695 175.685 174.900 0.150 0.000 0.982 206 G CA 0.455 45.637 45.100 0.136 0.000 0.641 206 G HN 0.784 nan 8.290 nan 0.000 0.527 207 M N -0.145 119.542 119.600 0.145 0.000 2.460 207 M HA 0.607 5.107 4.480 0.034 0.000 0.263 207 M C 2.004 178.432 176.300 0.214 0.000 1.071 207 M CA 2.261 57.658 55.300 0.163 0.000 1.096 207 M CB -0.290 32.396 32.600 0.143 0.000 1.408 207 M HN 0.896 nan 8.290 nan 0.000 0.463 208 A N 0.302 123.236 122.820 0.190 0.000 2.307 208 A HA 0.277 4.617 4.320 0.034 0.000 0.218 208 A C 0.792 178.553 177.584 0.295 0.000 1.228 208 A CA -0.447 51.748 52.037 0.263 0.000 0.857 208 A CB -0.478 18.559 19.000 0.062 0.000 0.897 208 A HN 0.510 nan 8.150 nan 0.000 0.495 209 R N 1.116 121.744 120.500 0.213 0.000 2.698 209 R HA 0.092 4.453 4.340 0.034 0.000 0.266 209 R C -0.152 176.259 176.300 0.186 0.000 1.026 209 R CA 0.651 56.854 56.100 0.172 0.000 1.102 209 R CB 0.049 30.426 30.300 0.128 0.000 0.978 209 R HN 0.426 nan 8.270 nan 0.000 0.436 210 D N -0.398 120.091 120.400 0.148 0.000 2.983 210 D HA -0.261 4.400 4.640 0.034 0.000 0.225 210 D C -0.420 175.958 176.300 0.130 0.000 1.174 210 D CA 0.873 54.941 54.000 0.112 0.000 0.831 210 D CB -0.864 39.970 40.800 0.057 0.000 1.104 210 D HN 0.558 nan 8.370 nan 0.000 0.421 211 W N 2.368 123.690 121.300 0.036 0.000 2.257 211 W HA 0.070 4.750 4.660 0.033 0.000 0.337 211 W C -1.411 175.122 176.519 0.024 0.000 1.321 211 W CA -0.320 57.048 57.345 0.038 0.000 1.267 211 W CB 0.323 29.807 29.460 0.040 0.000 1.187 211 W HN 0.010 nan 8.180 nan 0.000 0.565 212 P HA 0.006 nan 4.420 nan 0.000 0.262 212 P C -0.109 176.911 177.300 -0.467 0.000 1.651 212 P CA -0.046 62.573 63.100 -0.802 0.000 1.119 212 P CB -0.057 31.323 31.700 -0.533 0.000 1.552 213 D N 1.689 121.945 120.400 -0.239 0.000 2.531 213 D HA 0.021 4.682 4.640 0.034 0.000 0.239 213 D C 0.949 177.153 176.300 -0.159 0.000 1.144 213 D CA 1.245 55.158 54.000 -0.144 0.000 0.869 213 D CB 0.531 41.290 40.800 -0.069 0.000 1.160 213 D HN 0.243 nan 8.370 nan 0.000 0.484 214 A N 3.122 125.879 122.820 -0.105 0.000 2.861 214 A HA -0.288 4.053 4.320 0.034 0.000 0.261 214 A C 0.373 177.923 177.584 -0.056 0.000 1.351 214 A CA 1.256 53.254 52.037 -0.066 0.000 0.904 214 A CB -1.186 17.767 19.000 -0.079 0.000 1.076 214 A HN 0.619 nan 8.150 nan 0.000 0.729 215 R N -0.606 119.811 120.500 -0.138 0.000 2.486 215 R HA 0.700 5.060 4.340 0.034 0.000 0.286 215 R C 0.628 176.942 176.300 0.023 0.000 0.999 215 R CA 0.850 56.895 56.100 -0.090 0.000 0.993 215 R CB 1.605 31.659 30.300 -0.410 0.000 1.084 215 R HN 1.129 nan 8.270 nan 0.000 0.487 216 G N 1.022 109.949 108.800 0.212 0.000 2.576 216 G HA2 0.537 4.517 3.960 0.034 0.000 0.290 216 G HA3 0.537 4.517 3.960 0.034 0.000 0.290 216 G C -1.501 173.512 174.900 0.189 0.000 1.442 216 G CA -0.650 44.447 45.100 -0.005 0.000 0.792 216 G HN 0.400 nan 8.290 nan 0.000 0.491 217 I N 0.043 120.590 120.570 -0.038 0.000 2.465 217 I HA 0.527 4.717 4.170 0.034 0.000 0.291 217 I C -1.226 175.126 176.117 0.393 0.000 1.014 217 I CA -0.561 60.919 61.300 0.298 0.000 1.093 217 I CB 2.417 40.523 38.000 0.176 0.000 1.267 217 I HN 0.628 nan 8.210 nan 0.000 0.431 218 W N 7.380 128.889 121.300 0.348 0.000 2.785 218 W HA 0.591 5.269 4.660 0.030 0.000 0.333 218 W C -1.190 175.450 176.519 0.202 0.000 1.062 218 W CA -0.223 57.289 57.345 0.279 0.000 1.233 218 W CB 1.168 30.817 29.460 0.313 0.000 1.413 218 W HN 0.622 nan 8.180 nan 0.000 0.489 219 H N 2.235 120.893 119.070 -0.686 0.000 3.046 219 H HA 0.464 5.040 4.556 0.033 0.000 0.363 219 H C -0.570 174.083 175.328 -1.125 0.000 1.203 219 H CA -1.228 54.373 56.048 -0.745 0.000 1.169 219 H CB 0.685 30.202 29.762 -0.408 0.000 1.851 219 H HN 0.424 nan 8.280 nan 0.000 0.546 220 N N 1.252 119.621 118.700 -0.552 0.000 2.399 220 N HA -0.016 4.745 4.740 0.034 0.000 0.250 220 N C -0.052 175.482 175.510 0.040 0.000 1.272 220 N CA -0.057 52.827 53.050 -0.277 0.000 0.928 220 N CB 0.524 39.066 38.487 0.091 0.000 1.158 220 N HN 0.745 nan 8.380 nan 0.000 0.463 221 D N 0.212 120.627 120.400 0.025 0.000 2.182 221 D HA -0.158 4.502 4.640 0.034 0.000 0.201 221 D C 0.749 177.130 176.300 0.135 0.000 0.986 221 D CA 1.288 55.346 54.000 0.097 0.000 0.847 221 D CB -0.314 40.518 40.800 0.054 0.000 0.942 221 D HN 0.680 nan 8.370 nan 0.000 0.467 222 N N 0.580 119.351 118.700 0.119 0.000 2.494 222 N HA -0.035 4.725 4.740 0.034 0.000 0.182 222 N C -0.155 175.442 175.510 0.144 0.000 1.076 222 N CA 0.053 53.171 53.050 0.114 0.000 0.908 222 N CB 0.146 38.693 38.487 0.100 0.000 0.967 222 N HN 0.060 nan 8.380 nan 0.000 0.449 223 K N -0.541 119.971 120.400 0.186 0.000 3.125 223 K HA -0.153 4.187 4.320 0.034 0.000 0.268 223 K C 0.262 177.021 176.600 0.265 0.000 1.078 223 K CA 0.950 57.378 56.287 0.235 0.000 0.775 223 K CB -2.113 30.521 32.500 0.223 0.000 1.253 223 K HN 0.441 nan 8.250 nan 0.000 0.486 224 T N -3.115 111.571 114.554 0.221 0.000 2.975 224 T HA 0.250 4.620 4.350 0.034 0.000 0.257 224 T C -0.024 174.865 174.700 0.314 0.000 1.003 224 T CA -0.261 61.979 62.100 0.233 0.000 0.932 224 T CB 0.161 69.142 68.868 0.188 0.000 1.087 224 T HN 0.175 nan 8.240 nan 0.000 0.512 225 F N 1.698 121.697 119.950 0.081 0.000 2.539 225 F HA 0.767 5.315 4.527 0.035 0.000 0.318 225 F C -1.512 174.333 175.800 0.074 0.000 1.135 225 F CA -2.346 55.726 58.000 0.120 0.000 0.915 225 F CB 2.062 41.200 39.000 0.229 0.000 1.176 225 F HN 0.099 nan 8.300 nan 0.000 0.440 226 L N 6.477 127.488 121.223 -0.354 0.000 2.408 226 L HA 0.883 5.243 4.340 0.034 0.000 0.268 226 L C -1.866 174.815 176.870 -0.315 0.000 0.986 226 L CA -0.586 54.057 54.840 -0.327 0.000 0.820 226 L CB 2.149 43.844 42.059 -0.607 0.000 1.303 226 L HN 0.336 nan 8.230 nan 0.000 0.411 227 V N 3.451 123.400 119.914 0.059 0.000 2.638 227 V HA 0.498 4.638 4.120 0.034 0.000 0.306 227 V C -1.297 175.050 176.094 0.422 0.000 1.052 227 V CA -0.431 61.919 62.300 0.083 0.000 0.885 227 V CB 1.875 33.745 31.823 0.078 0.000 0.999 227 V HN 0.691 nan 8.190 nan 0.000 0.424 228 W N 3.472 124.840 121.300 0.112 0.000 2.429 228 W HA 0.696 5.379 4.660 0.038 0.000 0.314 228 W C -0.477 176.106 176.519 0.106 0.000 1.062 228 W CA -1.201 56.249 57.345 0.175 0.000 1.211 228 W CB 1.681 31.131 29.460 -0.018 0.000 1.305 228 W HN 0.264 nan 8.180 nan 0.000 0.476 229 V N 5.276 125.435 119.914 0.407 0.000 2.398 229 V HA 0.211 4.351 4.120 0.034 0.000 0.286 229 V C 0.284 176.467 176.094 0.148 0.000 1.026 229 V CA -0.940 61.510 62.300 0.250 0.000 0.868 229 V CB 1.115 33.112 31.823 0.289 0.000 0.982 229 V HN 0.666 nan 8.190 nan 0.000 0.443 230 N N 2.581 121.329 118.700 0.080 0.000 2.747 230 N HA -0.173 4.587 4.740 0.034 0.000 0.249 230 N C 0.763 176.278 175.510 0.008 0.000 1.107 230 N CA 1.394 54.470 53.050 0.044 0.000 0.707 230 N CB -0.379 38.103 38.487 -0.008 0.000 1.054 230 N HN 0.918 nan 8.380 nan 0.000 0.555 231 E N 0.854 121.016 120.200 -0.063 0.000 3.257 231 E HA 0.106 4.476 4.350 0.034 0.000 0.402 231 E C 0.974 177.604 176.600 0.050 0.000 0.383 231 E CA -0.166 56.164 56.400 -0.116 0.000 2.262 231 E CB 0.206 29.553 29.700 -0.588 0.000 2.162 231 E HN 0.289 nan 8.360 nan 0.000 0.484 232 E N 0.087 120.311 120.200 0.039 0.000 2.204 232 E HA -0.077 4.293 4.350 0.034 0.000 0.194 232 E C -0.119 176.510 176.600 0.048 0.000 0.989 232 E CA 0.777 57.218 56.400 0.068 0.000 0.824 232 E CB 0.234 29.979 29.700 0.075 0.000 0.756 232 E HN 0.220 nan 8.360 nan 0.000 0.477 233 D N -2.458 117.963 120.400 0.035 0.000 2.610 233 D HA 0.123 4.783 4.640 0.034 0.000 0.271 233 D C 0.580 176.918 176.300 0.063 0.000 1.174 233 D CA -0.571 53.420 54.000 -0.015 0.000 0.949 233 D CB 0.931 41.702 40.800 -0.049 0.000 1.430 233 D HN -0.069 nan 8.370 nan 0.000 0.467 234 H N -0.064 119.006 119.070 -0.001 0.000 2.319 234 H HA 0.025 4.601 4.556 0.033 0.000 0.297 234 H C 0.320 175.646 175.328 -0.004 0.000 1.097 234 H CA 1.240 57.274 56.048 -0.024 0.000 1.285 234 H CB 0.111 29.851 29.762 -0.038 0.000 1.368 234 H HN 0.143 nan 8.280 nan 0.000 0.495 235 L N 0.173 121.468 121.223 0.121 0.000 2.422 235 L HA 0.488 4.849 4.340 0.034 0.000 0.264 235 L C -0.234 176.634 176.870 -0.002 0.000 0.984 235 L CA -0.607 54.272 54.840 0.065 0.000 0.819 235 L CB 2.889 44.975 42.059 0.045 0.000 1.330 235 L HN -0.107 nan 8.230 nan 0.000 0.410 236 R N 2.012 122.518 120.500 0.010 0.000 2.476 236 R HA 0.666 5.027 4.340 0.034 0.000 0.305 236 R C -1.431 174.768 176.300 -0.169 0.000 0.965 236 R CA -0.749 55.309 56.100 -0.070 0.000 0.867 236 R CB 2.727 33.011 30.300 -0.027 0.000 1.176 236 R HN 0.274 nan 8.270 nan 0.000 0.447 237 V N 5.456 125.253 119.914 -0.194 0.000 2.409 237 V HA 0.491 4.631 4.120 0.034 0.000 0.291 237 V C -0.472 175.518 176.094 -0.174 0.000 1.020 237 V CA -0.738 61.401 62.300 -0.269 0.000 0.848 237 V CB 1.645 33.307 31.823 -0.270 0.000 0.990 237 V HN 0.555 nan 8.190 nan 0.000 0.430 238 I N 3.622 124.006 120.570 -0.309 0.000 2.466 238 I HA 0.530 4.720 4.170 0.034 0.000 0.289 238 I C -0.038 176.067 176.117 -0.021 0.000 1.026 238 I CA -0.061 61.157 61.300 -0.137 0.000 1.078 238 I CB 2.209 40.058 38.000 -0.251 0.000 1.249 238 I HN 0.544 nan 8.210 nan 0.000 0.429 239 S N 7.616 123.455 115.700 0.232 0.000 2.473 239 S HA 0.944 5.434 4.470 0.034 0.000 0.307 239 S C -0.500 174.217 174.600 0.195 0.000 1.094 239 S CA -0.588 57.827 58.200 0.359 0.000 1.070 239 S CB 0.684 64.198 63.200 0.525 0.000 1.019 239 S HN 0.623 nan 8.310 nan 0.000 0.480 240 M N 2.946 122.659 119.600 0.188 0.000 2.880 240 M HA 0.625 5.126 4.480 0.034 0.000 0.269 240 M C -2.086 174.298 176.300 0.140 0.000 1.248 240 M CA -0.676 54.705 55.300 0.134 0.000 0.821 240 M CB 0.814 33.489 32.600 0.125 0.000 1.650 240 M HN 0.842 nan 8.290 nan 0.000 0.479 241 Q N -0.345 119.519 119.800 0.106 0.000 2.939 241 Q HA 0.457 4.817 4.340 0.034 0.000 0.274 241 Q C -1.985 174.057 176.000 0.071 0.000 0.941 241 Q CA -1.047 54.814 55.803 0.096 0.000 0.824 241 Q CB 1.127 29.921 28.738 0.094 0.000 1.779 241 Q HN 0.770 nan 8.270 nan 0.000 0.470 242 K N 0.561 120.999 120.400 0.064 0.000 2.276 242 K HA 0.590 4.930 4.320 0.034 0.000 0.259 242 K C 0.503 177.130 176.600 0.046 0.000 1.001 242 K CA 0.919 57.238 56.287 0.053 0.000 0.927 242 K CB 0.414 32.940 32.500 0.044 0.000 0.969 242 K HN 0.976 nan 8.250 nan 0.000 0.490 243 G N -0.217 108.608 108.800 0.042 0.000 2.698 243 G HA2 -0.160 3.820 3.960 0.034 0.000 0.225 243 G HA3 -0.160 3.820 3.960 0.034 0.000 0.225 243 G C 0.167 175.093 174.900 0.042 0.000 1.345 243 G CA -0.514 44.609 45.100 0.039 0.000 0.871 243 G HN 0.770 nan 8.290 nan 0.000 0.540 244 G N -0.550 108.276 108.800 0.043 0.000 4.098 244 G HA2 0.402 4.382 3.960 0.034 0.000 0.300 244 G HA3 0.402 4.382 3.960 0.034 0.000 0.300 244 G C 0.320 175.242 174.900 0.038 0.000 1.187 244 G CA 0.499 45.624 45.100 0.042 0.000 0.964 244 G HN 0.718 nan 8.290 nan 0.000 0.559 245 N N 1.235 119.959 118.700 0.041 0.000 3.188 245 N HA 0.105 4.866 4.740 0.034 0.000 0.279 245 N C 1.574 177.115 175.510 0.052 0.000 1.213 245 N CA -0.534 52.543 53.050 0.045 0.000 1.138 245 N CB 0.672 39.188 38.487 0.048 0.000 1.417 245 N HN 0.162 nan 8.380 nan 0.000 0.526 246 M N 1.996 121.619 119.600 0.040 0.000 2.149 246 M HA -0.111 4.390 4.480 0.034 0.000 0.261 246 M C 1.847 178.201 176.300 0.088 0.000 1.064 246 M CA 1.684 57.006 55.300 0.037 0.000 1.102 246 M CB -0.117 32.477 32.600 -0.010 0.000 1.369 246 M HN 0.363 nan 8.290 nan 0.000 0.408 247 K N -0.374 120.079 120.400 0.089 0.000 2.057 247 K HA -0.241 4.099 4.320 0.034 0.000 0.207 247 K C 2.088 178.779 176.600 0.152 0.000 1.049 247 K CA 1.904 58.275 56.287 0.140 0.000 0.931 247 K CB -0.333 32.227 32.500 0.099 0.000 0.714 247 K HN 0.593 nan 8.250 nan 0.000 0.440 248 E N 0.102 120.365 120.200 0.105 0.000 2.077 248 E HA -0.160 4.210 4.350 0.034 0.000 0.193 248 E C 1.880 178.547 176.600 0.112 0.000 0.989 248 E CA 1.298 57.751 56.400 0.089 0.000 0.800 248 E CB 0.127 29.868 29.700 0.068 0.000 0.746 248 E HN 0.159 nan 8.360 nan 0.000 0.452 249 V N 0.881 120.873 119.914 0.130 0.000 2.343 249 V HA -0.228 3.912 4.120 0.034 0.000 0.247 249 V C 2.142 178.375 176.094 0.231 0.000 1.051 249 V CA 1.798 64.192 62.300 0.156 0.000 1.036 249 V CB -0.620 31.274 31.823 0.118 0.000 0.654 249 V HN 0.346 nan 8.190 nan 0.000 0.451 250 F N 1.194 121.177 119.950 0.055 0.000 2.259 250 F HA -0.110 4.426 4.527 0.015 0.000 0.298 250 F C 2.339 178.241 175.800 0.170 0.000 1.088 250 F CA 1.845 59.893 58.000 0.079 0.000 1.358 250 F CB -0.588 38.421 39.000 0.014 0.000 1.040 250 F HN 0.104 nan 8.300 nan 0.000 0.505 251 T N 0.352 114.939 114.554 0.055 0.000 2.777 251 T HA -0.164 4.207 4.350 0.034 0.000 0.266 251 T C 2.162 176.816 174.700 -0.078 0.000 1.040 251 T CA 1.426 63.487 62.100 -0.065 0.000 1.141 251 T CB -0.263 68.607 68.868 0.004 0.000 0.868 251 T HN 0.222 nan 8.240 nan 0.000 0.444 252 R N -0.187 120.308 120.500 -0.009 0.000 2.092 252 R HA -0.057 4.303 4.340 0.034 0.000 0.231 252 R C 2.215 178.455 176.300 -0.099 0.000 1.119 252 R CA 1.117 57.169 56.100 -0.080 0.000 0.970 252 R CB -0.419 29.873 30.300 -0.013 0.000 0.864 252 R HN 0.407 nan 8.270 nan 0.000 0.440 253 F N 0.729 120.639 119.950 -0.067 0.000 2.069 253 F HA -0.286 4.260 4.527 0.031 0.000 0.298 253 F C 2.216 177.954 175.800 -0.103 0.000 1.113 253 F CA 1.763 59.791 58.000 0.047 0.000 1.214 253 F CB -0.625 38.425 39.000 0.083 0.000 0.978 253 F HN 0.047 nan 8.300 nan 0.000 0.474 254 C N 0.175 119.375 119.300 -0.166 0.000 2.429 254 C HA -0.167 4.314 4.460 0.034 0.000 0.277 254 C C 2.708 177.547 174.990 -0.251 0.000 1.262 254 C CA 1.757 60.598 59.018 -0.295 0.000 1.733 254 C CB -1.455 26.058 27.740 -0.379 0.000 2.010 254 C HN 0.601 nan 8.230 nan 0.000 0.483 255 T N 0.565 114.981 114.554 -0.231 0.000 2.708 255 T HA -0.060 4.311 4.350 0.034 0.000 0.266 255 T C 2.030 176.566 174.700 -0.274 0.000 1.037 255 T CA 1.785 63.753 62.100 -0.220 0.000 1.146 255 T CB -0.722 68.025 68.868 -0.202 0.000 0.865 255 T HN 0.677 nan 8.240 nan 0.000 0.435 256 G N 1.396 109.947 108.800 -0.414 0.000 2.446 256 G HA2 -0.142 3.838 3.960 0.034 0.000 0.217 256 G HA3 -0.142 3.838 3.960 0.034 0.000 0.217 256 G C 1.520 176.320 174.900 -0.167 0.000 1.168 256 G CA 0.525 45.336 45.100 -0.482 0.000 0.771 256 G HN 0.431 nan 8.290 nan 0.000 0.551 257 L N 0.343 121.460 121.223 -0.176 0.000 2.046 257 L HA -0.098 4.262 4.340 0.034 0.000 0.208 257 L C 3.236 180.058 176.870 -0.080 0.000 1.077 257 L CA 1.612 56.364 54.840 -0.145 0.000 0.747 257 L CB -0.775 41.088 42.059 -0.327 0.000 0.896 257 L HN 0.190 nan 8.230 nan 0.000 0.432 258 T N -0.893 113.586 114.554 -0.126 0.000 2.708 258 T HA -0.238 4.132 4.350 0.034 0.000 0.266 258 T C 1.882 176.499 174.700 -0.139 0.000 1.037 258 T CA 1.383 63.418 62.100 -0.108 0.000 1.146 258 T CB -0.206 68.594 68.868 -0.113 0.000 0.865 258 T HN 0.392 nan 8.240 nan 0.000 0.435 259 Q N 0.209 119.912 119.800 -0.162 0.000 2.084 259 Q HA -0.026 4.334 4.340 0.034 0.000 0.202 259 Q C 2.421 178.279 176.000 -0.236 0.000 0.978 259 Q CA 1.238 56.935 55.803 -0.177 0.000 0.844 259 Q CB -0.413 28.220 28.738 -0.175 0.000 0.898 259 Q HN 0.518 nan 8.270 nan 0.000 0.426 260 I N 0.770 121.179 120.570 -0.268 0.000 2.179 260 I HA -0.287 3.903 4.170 0.034 0.000 0.242 260 I C 2.531 178.273 176.117 -0.624 0.000 1.088 260 I CA 1.283 62.306 61.300 -0.462 0.000 1.357 260 I CB -0.277 37.503 38.000 -0.367 0.000 1.051 260 I HN 0.297 nan 8.210 nan 0.000 0.409 261 E N 0.600 120.569 120.200 -0.385 0.000 2.058 261 E HA -0.226 4.144 4.350 0.034 0.000 0.194 261 E C 2.061 178.481 176.600 -0.300 0.000 0.997 261 E CA 1.980 58.089 56.400 -0.485 0.000 0.801 261 E CB 0.044 29.520 29.700 -0.372 0.000 0.746 261 E HN 0.383 nan 8.360 nan 0.000 0.450 262 T N 1.600 116.022 114.554 -0.221 0.000 2.720 262 T HA -0.142 4.228 4.350 0.034 0.000 0.268 262 T C 1.673 176.300 174.700 -0.123 0.000 1.037 262 T CA 0.836 62.849 62.100 -0.145 0.000 1.144 262 T CB -0.094 68.700 68.868 -0.124 0.000 0.864 262 T HN 0.100 nan 8.240 nan 0.000 0.444 263 L N 0.253 121.362 121.223 -0.190 0.000 2.046 263 L HA 0.001 4.361 4.340 0.034 0.000 0.208 263 L C 2.225 179.105 176.870 0.017 0.000 1.077 263 L CA 1.708 56.465 54.840 -0.139 0.000 0.747 263 L CB -1.475 40.436 42.059 -0.248 0.000 0.896 263 L HN 0.238 nan 8.230 nan 0.000 0.432 264 F N 0.624 120.519 119.950 -0.093 0.000 2.134 264 F HA -0.161 4.388 4.527 0.036 0.000 0.299 264 F C 2.477 178.282 175.800 0.009 0.000 1.097 264 F CA 0.820 58.799 58.000 -0.036 0.000 1.264 264 F CB -0.928 37.999 39.000 -0.122 0.000 1.001 264 F HN 0.120 nan 8.300 nan 0.000 0.479 265 K N 0.219 120.692 120.400 0.120 0.000 2.103 265 K HA -0.156 4.184 4.320 0.034 0.000 0.207 265 K C 2.202 178.819 176.600 0.029 0.000 1.048 265 K CA 1.645 57.954 56.287 0.037 0.000 0.930 265 K CB -0.405 32.077 32.500 -0.029 0.000 0.716 265 K HN 0.311 nan 8.250 nan 0.000 0.444 266 S N 1.144 116.864 115.700 0.034 0.000 2.419 266 S HA -0.123 4.367 4.470 0.034 0.000 0.233 266 S C 1.379 176.003 174.600 0.040 0.000 1.016 266 S CA 1.027 59.240 58.200 0.021 0.000 0.974 266 S CB -0.089 63.118 63.200 0.012 0.000 0.786 266 S HN 0.232 nan 8.310 nan 0.000 0.492 267 K N 0.813 121.274 120.400 0.103 0.000 2.437 267 K HA 0.183 4.524 4.320 0.034 0.000 0.205 267 K C -0.604 175.994 176.600 -0.003 0.000 1.026 267 K CA 0.206 56.569 56.287 0.127 0.000 1.153 267 K CB 0.234 32.904 32.500 0.283 0.000 0.863 267 K HN 0.143 nan 8.250 nan 0.000 0.502 268 D N -0.102 120.260 120.400 -0.064 0.000 2.981 268 D HA -0.194 4.466 4.640 0.034 0.000 0.223 268 D C -0.907 175.176 176.300 -0.362 0.000 1.151 268 D CA 1.262 55.137 54.000 -0.208 0.000 0.827 268 D CB -1.246 39.391 40.800 -0.271 0.000 1.101 268 D HN 0.249 nan 8.370 nan 0.000 0.426 269 Y N 0.458 120.750 120.300 -0.013 0.000 2.528 269 Y HA 0.528 5.098 4.550 0.033 0.000 0.335 269 Y C 1.007 176.884 175.900 -0.038 0.000 1.093 269 Y CA -0.665 57.411 58.100 -0.041 0.000 1.134 269 Y CB 1.465 39.849 38.460 -0.126 0.000 1.253 269 Y HN -0.054 nan 8.280 nan 0.000 0.478 270 E N 0.385 120.672 120.200 0.144 0.000 2.433 270 E HA 0.475 4.845 4.350 0.034 0.000 0.278 270 E C -1.842 174.880 176.600 0.204 0.000 0.976 270 E CA -0.939 55.495 56.400 0.057 0.000 0.793 270 E CB 1.449 31.188 29.700 0.064 0.000 1.311 270 E HN 0.227 nan 8.360 nan 0.000 0.460 271 F N 0.865 120.975 119.950 0.265 0.000 2.418 271 F HA 0.308 4.854 4.527 0.032 0.000 0.341 271 F C 0.946 176.947 175.800 0.336 0.000 1.120 271 F CA -0.795 57.384 58.000 0.299 0.000 1.232 271 F CB 0.526 39.726 39.000 0.334 0.000 1.175 271 F HN 0.328 nan 8.300 nan 0.000 0.569 272 M N 2.407 122.319 119.600 0.521 0.000 2.217 272 M HA 0.144 4.644 4.480 0.034 0.000 0.352 272 M C -0.994 175.587 176.300 0.469 0.000 1.376 272 M CA 0.589 56.118 55.300 0.383 0.000 1.107 272 M CB 0.420 33.174 32.600 0.257 0.000 1.723 272 M HN 0.730 nan 8.290 nan 0.000 0.461 273 W N 5.625 127.005 121.300 0.134 0.000 3.419 273 W HA 0.466 5.146 4.660 0.034 0.000 0.298 273 W C -1.799 174.704 176.519 -0.026 0.000 1.260 273 W CA -0.495 56.844 57.345 -0.010 0.000 1.199 273 W CB 1.202 30.614 29.460 -0.079 0.000 1.349 273 W HN 0.750 nan 8.180 nan 0.000 0.557 274 N N 3.344 121.445 118.700 -0.997 0.000 2.710 274 N HA 0.386 5.146 4.740 0.034 0.000 0.257 274 N C -2.717 171.904 175.510 -1.481 0.000 1.327 274 N CA -1.676 50.832 53.050 -0.904 0.000 0.861 274 N CB 2.682 40.980 38.487 -0.316 0.000 1.532 274 N HN 0.023 nan 8.380 nan 0.000 0.499 275 P HA -0.159 nan 4.420 nan 0.000 0.220 275 P C 0.597 177.771 177.300 -0.210 0.000 1.144 275 P CA 1.451 64.282 63.100 -0.449 0.000 0.800 275 P CB 0.006 31.653 31.700 -0.089 0.000 0.772 276 H N -1.200 117.694 119.070 -0.293 0.000 2.439 276 H HA 0.203 4.780 4.556 0.034 0.000 0.299 276 H C 1.460 176.716 175.328 -0.120 0.000 1.033 276 H CA 0.989 56.969 56.048 -0.113 0.000 1.348 276 H CB -0.424 29.288 29.762 -0.082 0.000 1.449 276 H HN -0.041 nan 8.280 nan 0.000 0.544 277 L N -0.018 120.910 121.223 -0.491 0.000 2.640 277 L HA 0.307 4.667 4.340 0.034 0.000 0.230 277 L C 1.297 177.734 176.870 -0.722 0.000 1.123 277 L CA 0.124 54.579 54.840 -0.642 0.000 0.900 277 L CB 0.029 41.735 42.059 -0.589 0.000 1.146 277 L HN 0.594 nan 8.230 nan 0.000 0.484 278 G N 0.143 108.460 108.800 -0.805 0.000 2.566 278 G HA2 -0.352 3.628 3.960 0.034 0.000 0.280 278 G HA3 -0.352 3.628 3.960 0.034 0.000 0.280 278 G C -0.434 174.028 174.900 -0.731 0.000 1.225 278 G CA -0.158 44.433 45.100 -0.848 0.000 0.966 278 G HN 0.094 nan 8.290 nan 0.000 0.560 279 Y N 0.847 121.077 120.300 -0.116 0.000 2.402 279 Y HA 0.439 5.009 4.550 0.033 0.000 0.333 279 Y C 1.275 177.090 175.900 -0.141 0.000 1.076 279 Y CA -0.562 57.555 58.100 0.028 0.000 1.299 279 Y CB 0.626 39.138 38.460 0.086 0.000 1.197 279 Y HN 0.327 nan 8.280 nan 0.000 0.517 280 I N 5.734 126.335 120.570 0.053 0.000 2.441 280 I HA 0.201 4.391 4.170 0.034 0.000 0.287 280 I C 0.036 176.160 176.117 0.012 0.000 1.049 280 I CA -0.227 61.044 61.300 -0.049 0.000 1.381 280 I CB -0.127 37.880 38.000 0.011 0.000 1.409 280 I HN 0.545 nan 8.210 nan 0.000 0.523 281 L N 4.306 125.528 121.223 -0.001 0.000 2.341 281 L HA 0.404 4.765 4.340 0.034 0.000 0.254 281 L C 1.405 178.325 176.870 0.083 0.000 1.040 281 L CA -0.623 54.223 54.840 0.010 0.000 0.837 281 L CB 1.934 43.988 42.059 -0.008 0.000 1.425 281 L HN 0.483 nan 8.230 nan 0.000 0.414 282 T N -0.923 113.649 114.554 0.031 0.000 2.607 282 T HA -0.193 4.177 4.350 0.034 0.000 0.267 282 T C 0.564 175.330 174.700 0.110 0.000 1.049 282 T CA 1.257 63.384 62.100 0.045 0.000 1.162 282 T CB -0.127 68.758 68.868 0.028 0.000 0.863 282 T HN 0.537 nan 8.240 nan 0.000 0.424 283 C N 2.728 122.099 119.300 0.117 0.000 2.347 283 C HA 0.382 4.862 4.460 0.034 0.000 0.353 283 C C -1.284 173.813 174.990 0.178 0.000 1.273 283 C CA -2.241 56.868 59.018 0.152 0.000 1.861 283 C CB 0.860 28.670 27.740 0.117 0.000 2.420 283 C HN 0.305 nan 8.230 nan 0.000 0.542 284 P HA -0.160 nan 4.420 nan 0.000 0.217 284 P C 1.599 179.028 177.300 0.215 0.000 1.148 284 P CA 2.169 65.417 63.100 0.247 0.000 0.834 284 P CB 0.018 31.924 31.700 0.343 0.000 0.783 285 S N -1.784 113.999 115.700 0.138 0.000 2.507 285 S HA -0.097 4.393 4.470 0.034 0.000 0.235 285 S C 1.331 176.039 174.600 0.181 0.000 0.988 285 S CA 1.074 59.330 58.200 0.093 0.000 0.944 285 S CB -1.320 61.887 63.200 0.012 0.000 0.762 285 S HN 0.271 nan 8.310 nan 0.000 0.526 286 N N 0.384 119.150 118.700 0.111 0.000 2.230 286 N HA 0.373 5.133 4.740 0.034 0.000 0.202 286 N C -0.289 175.199 175.510 -0.037 0.000 1.119 286 N CA -0.263 52.815 53.050 0.048 0.000 0.851 286 N CB 0.234 38.743 38.487 0.036 0.000 0.990 286 N HN 0.342 nan 8.380 nan 0.000 0.497 287 L N -0.324 120.832 121.223 -0.112 0.000 2.476 287 L HA 0.248 4.609 4.340 0.034 0.000 0.255 287 L C 1.691 178.299 176.870 -0.437 0.000 1.218 287 L CA 0.312 54.969 54.840 -0.306 0.000 0.819 287 L CB 0.163 41.959 42.059 -0.438 0.000 1.119 287 L HN 0.255 nan 8.230 nan 0.000 0.485 288 G N 0.236 108.677 108.800 -0.599 0.000 3.594 288 G HA2 -0.384 3.596 3.960 0.034 0.000 0.285 288 G HA3 -0.384 3.596 3.960 0.034 0.000 0.285 288 G C 0.788 175.421 174.900 -0.445 0.000 1.551 288 G CA 0.638 45.137 45.100 -1.002 0.000 1.061 288 G HN 0.776 nan 8.290 nan 0.000 0.624 289 T N -1.091 113.406 114.554 -0.096 0.000 3.015 289 T HA 0.445 4.816 4.350 0.034 0.000 0.250 289 T C 2.643 177.432 174.700 0.148 0.000 1.057 289 T CA 1.707 63.933 62.100 0.210 0.000 1.066 289 T CB 0.252 69.273 68.868 0.255 0.000 0.959 289 T HN 2.625 nan 8.240 nan 0.000 0.488 290 G N 1.751 110.575 108.800 0.039 0.000 2.269 290 G HA2 -0.259 3.721 3.960 0.034 0.000 0.277 290 G HA3 -0.259 3.721 3.960 0.034 0.000 0.277 290 G C -0.063 174.868 174.900 0.053 0.000 1.008 290 G CA 0.684 45.802 45.100 0.030 0.000 0.774 290 G HN 0.821 nan 8.290 nan 0.000 0.511 291 L N -0.389 120.874 121.223 0.067 0.000 2.289 291 L HA 0.770 5.130 4.340 0.034 0.000 0.285 291 L C 0.457 177.311 176.870 -0.027 0.000 1.049 291 L CA -1.167 53.698 54.840 0.041 0.000 0.804 291 L CB 0.972 43.074 42.059 0.072 0.000 1.195 291 L HN 0.187 nan 8.230 nan 0.000 0.428 292 R N 4.917 125.380 120.500 -0.062 0.000 2.422 292 R HA 0.677 5.037 4.340 0.034 0.000 0.307 292 R C -1.473 174.748 176.300 -0.131 0.000 1.004 292 R CA -0.441 55.610 56.100 -0.082 0.000 0.882 292 R CB 1.458 31.724 30.300 -0.057 0.000 1.164 292 R HN 0.742 nan 8.270 nan 0.000 0.489 293 A N 2.778 125.507 122.820 -0.152 0.000 2.304 293 A HA 0.808 5.148 4.320 0.034 0.000 0.323 293 A C -0.443 177.058 177.584 -0.138 0.000 1.195 293 A CA -0.376 51.555 52.037 -0.177 0.000 0.826 293 A CB 1.618 20.483 19.000 -0.224 0.000 1.184 293 A HN 0.854 nan 8.150 nan 0.000 0.496 294 G N -0.320 108.401 108.800 -0.131 0.000 2.687 294 G HA2 0.753 4.733 3.960 0.034 0.000 0.291 294 G HA3 0.753 4.733 3.960 0.034 0.000 0.291 294 G C -1.023 173.800 174.900 -0.128 0.000 1.420 294 G CA 0.121 45.151 45.100 -0.117 0.000 0.796 294 G HN 1.942 nan 8.290 nan 0.000 0.485 295 V N -2.933 116.918 119.914 -0.106 0.000 2.971 295 V HA 0.705 4.845 4.120 0.034 0.000 0.309 295 V C -1.291 174.776 176.094 -0.046 0.000 1.130 295 V CA -1.279 60.970 62.300 -0.085 0.000 0.964 295 V CB 1.922 33.745 31.823 0.001 0.000 1.029 295 V HN 0.786 nan 8.190 nan 0.000 0.427 296 H N 3.697 122.789 119.070 0.037 0.000 2.640 296 H HA 0.662 5.240 4.556 0.035 0.000 0.297 296 H C -0.597 174.772 175.328 0.068 0.000 1.073 296 H CA -0.352 55.720 56.048 0.040 0.000 1.305 296 H CB 1.528 31.288 29.762 -0.002 0.000 1.404 296 H HN 0.877 nan 8.280 nan 0.000 0.459 297 I N 2.833 123.550 120.570 0.245 0.000 2.608 297 I HA 0.274 4.464 4.170 0.034 0.000 0.295 297 I C -0.618 175.641 176.117 0.236 0.000 1.049 297 I CA -0.920 60.512 61.300 0.220 0.000 1.063 297 I CB 1.509 39.636 38.000 0.211 0.000 1.248 297 I HN 0.314 nan 8.210 nan 0.000 0.424 298 K N 8.138 128.666 120.400 0.214 0.000 2.312 298 K HA 0.420 4.761 4.320 0.034 0.000 0.287 298 K C -0.898 175.861 176.600 0.266 0.000 1.062 298 K CA -0.162 56.243 56.287 0.196 0.000 0.934 298 K CB 0.800 33.379 32.500 0.131 0.000 1.027 298 K HN 0.552 nan 8.250 nan 0.000 0.478 299 L N 5.333 126.708 121.223 0.253 0.000 2.669 299 L HA 0.160 4.520 4.340 0.034 0.000 0.273 299 L C -1.664 175.280 176.870 0.124 0.000 1.441 299 L CA -1.184 53.731 54.840 0.126 0.000 0.745 299 L CB 1.188 43.227 42.059 -0.034 0.000 1.044 299 L HN 0.433 nan 8.230 nan 0.000 0.523 300 P HA -0.162 nan 4.420 nan 0.000 0.216 300 P C 0.709 178.029 177.300 0.034 0.000 1.150 300 P CA 1.434 64.589 63.100 0.090 0.000 0.837 300 P CB 0.391 32.128 31.700 0.062 0.000 0.786 301 N N -0.315 118.385 118.700 -0.001 0.000 2.148 301 N HA -0.061 4.699 4.740 0.034 0.000 0.186 301 N C 1.905 177.365 175.510 -0.084 0.000 1.031 301 N CA 0.603 53.639 53.050 -0.023 0.000 0.848 301 N CB -0.986 37.497 38.487 -0.008 0.000 1.005 301 N HN 0.058 nan 8.380 nan 0.000 0.427 302 L N 1.658 122.761 121.223 -0.200 0.000 2.083 302 L HA 0.035 4.396 4.340 0.034 0.000 0.209 302 L C 2.125 178.553 176.870 -0.738 0.000 1.083 302 L CA 1.442 56.050 54.840 -0.387 0.000 0.752 302 L CB -1.082 40.683 42.059 -0.491 0.000 0.899 302 L HN 0.137 nan 8.230 nan 0.000 0.433 303 G N -1.146 107.181 108.800 -0.788 0.000 2.462 303 G HA2 -0.272 3.708 3.960 0.034 0.000 0.220 303 G HA3 -0.272 3.708 3.960 0.034 0.000 0.220 303 G C 1.482 176.259 174.900 -0.204 0.000 1.121 303 G CA 0.703 45.294 45.100 -0.847 0.000 0.758 303 G HN 0.301 nan 8.290 nan 0.000 0.559 304 K N -0.022 120.332 120.400 -0.077 0.000 2.374 304 K HA 0.172 4.512 4.320 0.034 0.000 0.196 304 K C 0.564 177.177 176.600 0.022 0.000 1.023 304 K CA -0.379 55.917 56.287 0.016 0.000 1.103 304 K CB 0.026 32.538 32.500 0.019 0.000 0.848 304 K HN 0.351 nan 8.250 nan 0.000 0.528 305 H N 0.872 119.895 119.070 -0.079 0.000 2.582 305 H HA 0.035 4.612 4.556 0.035 0.000 0.345 305 H C 0.892 176.234 175.328 0.025 0.000 1.104 305 H CA 0.393 56.421 56.048 -0.033 0.000 1.390 305 H CB 1.199 30.925 29.762 -0.060 0.000 1.461 305 H HN 0.251 nan 8.280 nan 0.000 0.551 306 E N 3.426 123.672 120.200 0.077 0.000 2.097 306 E HA -0.184 4.186 4.350 0.034 0.000 0.196 306 E C 0.381 177.129 176.600 0.247 0.000 1.000 306 E CA 1.271 57.748 56.400 0.129 0.000 0.804 306 E CB 0.171 29.871 29.700 -0.001 0.000 0.740 306 E HN 0.546 nan 8.360 nan 0.000 0.454 307 K N -0.122 120.544 120.400 0.443 0.000 2.469 307 K HA 0.035 4.375 4.320 0.034 0.000 0.201 307 K C 1.091 177.762 176.600 0.119 0.000 1.028 307 K CA -0.383 56.009 56.287 0.174 0.000 1.170 307 K CB 0.081 32.631 32.500 0.084 0.000 0.874 307 K HN 0.120 nan 8.250 nan 0.000 0.507 308 F N 1.933 121.867 119.950 -0.027 0.000 2.075 308 F HA -0.221 4.325 4.527 0.032 0.000 0.297 308 F C 1.970 177.698 175.800 -0.121 0.000 1.113 308 F CA 1.466 59.395 58.000 -0.119 0.000 1.218 308 F CB -0.471 38.439 39.000 -0.150 0.000 0.984 308 F HN -0.064 nan 8.300 nan 0.000 0.472 309 S N 0.194 115.760 115.700 -0.224 0.000 2.370 309 S HA -0.186 4.304 4.470 0.034 0.000 0.226 309 S C 1.870 176.342 174.600 -0.213 0.000 1.033 309 S CA 1.360 59.367 58.200 -0.321 0.000 1.011 309 S CB -0.350 62.743 63.200 -0.178 0.000 0.852 309 S HN 0.399 nan 8.310 nan 0.000 0.457 310 E N 0.840 120.973 120.200 -0.112 0.000 2.110 310 E HA -0.066 4.304 4.350 0.034 0.000 0.193 310 E C 2.290 178.837 176.600 -0.088 0.000 0.988 310 E CA 0.712 57.064 56.400 -0.080 0.000 0.804 310 E CB -0.508 29.170 29.700 -0.036 0.000 0.745 310 E HN 0.352 nan 8.360 nan 0.000 0.458 311 V N 1.618 121.479 119.914 -0.087 0.000 2.343 311 V HA -0.246 3.894 4.120 0.034 0.000 0.247 311 V C 2.562 178.590 176.094 -0.109 0.000 1.051 311 V CA 1.355 63.609 62.300 -0.077 0.000 1.036 311 V CB -0.583 31.217 31.823 -0.039 0.000 0.654 311 V HN 0.194 nan 8.190 nan 0.000 0.451 312 L N -0.147 120.962 121.223 -0.191 0.000 2.012 312 L HA -0.235 4.126 4.340 0.034 0.000 0.210 312 L C 2.619 179.397 176.870 -0.153 0.000 1.073 312 L CA 2.069 56.781 54.840 -0.212 0.000 0.748 312 L CB -0.710 41.130 42.059 -0.364 0.000 0.891 312 L HN 0.307 nan 8.230 nan 0.000 0.431 313 K N 0.503 120.817 120.400 -0.142 0.000 2.063 313 K HA -0.205 4.135 4.320 0.034 0.000 0.208 313 K C 2.289 178.845 176.600 -0.074 0.000 1.048 313 K CA 1.507 57.734 56.287 -0.100 0.000 0.928 313 K CB 0.004 32.454 32.500 -0.084 0.000 0.713 313 K HN 0.244 nan 8.250 nan 0.000 0.442 314 R N 0.201 120.660 120.500 -0.068 0.000 2.115 314 R HA -0.047 4.313 4.340 0.034 0.000 0.230 314 R C 2.079 178.348 176.300 -0.052 0.000 1.111 314 R CA 0.981 57.052 56.100 -0.048 0.000 0.976 314 R CB -0.154 30.121 30.300 -0.042 0.000 0.870 314 R HN 0.239 nan 8.270 nan 0.000 0.445 315 L N 0.453 121.635 121.223 -0.069 0.000 2.591 315 L HA 0.134 4.495 4.340 0.034 0.000 0.228 315 L C 0.182 176.995 176.870 -0.095 0.000 1.133 315 L CA 0.100 54.896 54.840 -0.073 0.000 0.880 315 L CB -0.090 41.924 42.059 -0.074 0.000 1.033 315 L HN 0.159 nan 8.230 nan 0.000 0.450 316 R N -0.461 119.980 120.500 -0.097 0.000 3.531 316 R HA -0.178 4.183 4.340 0.034 0.000 0.280 316 R C -0.825 175.393 176.300 -0.137 0.000 1.130 316 R CA 0.211 56.239 56.100 -0.121 0.000 0.757 316 R CB -1.864 28.338 30.300 -0.164 0.000 1.218 316 R HN 0.116 nan 8.270 nan 0.000 0.454 317 L N 0.190 121.339 121.223 -0.123 0.000 2.303 317 L HA 0.480 4.840 4.340 0.034 0.000 0.266 317 L C 0.395 177.190 176.870 -0.125 0.000 1.011 317 L CA -0.392 54.375 54.840 -0.122 0.000 0.818 317 L CB 1.714 43.705 42.059 -0.114 0.000 1.326 317 L HN 0.081 nan 8.230 nan 0.000 0.435 318 Q N 0.659 120.394 119.800 -0.108 0.000 2.433 318 Q HA 0.645 5.005 4.340 0.034 0.000 0.279 318 Q C -1.254 174.690 176.000 -0.092 0.000 1.105 318 Q CA -0.985 54.757 55.803 -0.102 0.000 0.815 318 Q CB 3.267 31.967 28.738 -0.064 0.000 1.403 318 Q HN 0.562 nan 8.270 nan 0.000 0.435 319 K N 0.321 120.663 120.400 -0.097 0.000 2.443 319 K HA 0.774 5.114 4.320 0.034 0.000 0.251 319 K C -1.107 175.520 176.600 0.046 0.000 0.972 319 K CA -0.974 55.293 56.287 -0.033 0.000 0.833 319 K CB 2.302 34.704 32.500 -0.163 0.000 1.317 319 K HN 0.468 nan 8.250 nan 0.000 0.441 320 R N 0.866 121.455 120.500 0.148 0.000 2.626 320 R HA 0.378 4.738 4.340 0.034 0.000 0.274 320 R C -0.418 176.019 176.300 0.228 0.000 1.031 320 R CA -1.125 55.064 56.100 0.149 0.000 0.898 320 R CB 2.143 32.506 30.300 0.106 0.000 1.222 320 R HN 0.898 nan 8.270 nan 0.000 0.455 321 G N 0.602 109.514 108.800 0.188 0.000 2.599 321 G HA2 0.399 4.380 3.960 0.034 0.000 0.264 321 G HA3 0.399 4.380 3.960 0.034 0.000 0.264 321 G C -0.167 174.726 174.900 -0.012 0.000 1.200 321 G CA -0.165 44.995 45.100 0.100 0.000 0.896 321 G HN 0.566 nan 8.290 nan 0.000 0.536 322 T N -3.198 111.275 114.554 -0.135 0.000 2.924 322 T HA 0.615 4.985 4.350 0.034 0.000 0.291 322 T C 0.369 174.992 174.700 -0.128 0.000 1.045 322 T CA -0.175 61.837 62.100 -0.146 0.000 1.015 322 T CB 2.223 70.938 68.868 -0.255 0.000 1.103 322 T HN 0.943 nan 8.240 nan 0.000 0.496 323 G N -0.306 108.436 108.800 -0.097 0.000 4.331 323 G HA2 0.585 4.565 3.960 0.034 0.000 0.299 323 G HA3 0.585 4.565 3.960 0.034 0.000 0.299 323 G C 0.320 175.182 174.900 -0.063 0.000 1.158 323 G CA -0.286 44.773 45.100 -0.068 0.000 0.916 323 G HN 1.064 nan 8.290 nan 0.000 0.553 324 G N -1.063 107.683 108.800 -0.090 0.000 2.705 324 G HA2 0.387 4.367 3.960 0.034 0.000 0.299 324 G HA3 0.387 4.367 3.960 0.034 0.000 0.299 324 G C 0.811 175.668 174.900 -0.071 0.000 1.315 324 G CA 0.030 45.088 45.100 -0.069 0.000 1.045 324 G HN 0.248 nan 8.290 nan 0.000 0.517 325 V N -0.231 119.650 119.914 -0.055 0.000 2.759 325 V HA -0.060 4.080 4.120 0.034 0.000 0.256 325 V C 2.113 178.170 176.094 -0.063 0.000 1.080 325 V CA 2.432 64.701 62.300 -0.051 0.000 1.101 325 V CB -0.618 31.182 31.823 -0.038 0.000 0.698 325 V HN 0.620 nan 8.190 nan 0.000 0.477 326 D N -0.122 120.231 120.400 -0.077 0.000 2.087 326 D HA -0.187 4.474 4.640 0.034 0.000 0.192 326 D C 2.158 178.398 176.300 -0.100 0.000 0.993 326 D CA 2.252 56.200 54.000 -0.086 0.000 0.828 326 D CB -0.648 40.087 40.800 -0.108 0.000 0.968 326 D HN 0.472 nan 8.370 nan 0.000 0.448 327 T N -0.368 114.104 114.554 -0.137 0.000 2.962 327 T HA -0.020 4.350 4.350 0.034 0.000 0.270 327 T C 1.743 176.373 174.700 -0.116 0.000 1.088 327 T CA 1.378 63.379 62.100 -0.165 0.000 1.127 327 T CB -0.170 68.552 68.868 -0.243 0.000 0.883 327 T HN 0.142 nan 8.240 nan 0.000 0.493 328 A N 0.761 123.528 122.820 -0.089 0.000 1.898 328 A HA 0.305 4.645 4.320 0.034 0.000 0.216 328 A C 2.661 180.214 177.584 -0.051 0.000 1.181 328 A CA 1.771 53.770 52.037 -0.063 0.000 0.620 328 A CB -1.137 17.832 19.000 -0.052 0.000 0.819 328 A HN 0.605 nan 8.150 nan 0.000 0.442 329 A N -0.855 121.935 122.820 -0.050 0.000 1.897 329 A HA 0.107 4.448 4.320 0.034 0.000 0.215 329 A C 2.155 179.717 177.584 -0.037 0.000 1.181 329 A CA 1.641 53.654 52.037 -0.040 0.000 0.620 329 A CB -0.675 18.302 19.000 -0.038 0.000 0.821 329 A HN 0.359 nan 8.150 nan 0.000 0.443 330 V N -0.866 119.020 119.914 -0.045 0.000 2.649 330 V HA 0.206 4.346 4.120 0.034 0.000 0.248 330 V C 1.756 177.833 176.094 -0.029 0.000 1.054 330 V CA 1.180 63.460 62.300 -0.034 0.000 1.073 330 V CB -0.929 30.873 31.823 -0.036 0.000 0.699 330 V HN 1.159 nan 8.190 nan 0.000 0.463 331 G N 0.108 108.878 108.800 -0.050 0.000 2.212 331 G HA2 0.115 4.095 3.960 0.034 0.000 0.255 331 G HA3 0.115 4.095 3.960 0.034 0.000 0.255 331 G C 0.475 175.351 174.900 -0.040 0.000 1.062 331 G CA 0.012 45.088 45.100 -0.040 0.000 0.815 331 G HN 1.625 nan 8.290 nan 0.000 0.497 332 G N -1.991 106.731 108.800 -0.129 0.000 2.823 332 G HA2 0.445 4.425 3.960 0.034 0.000 0.235 332 G HA3 0.445 4.425 3.960 0.034 0.000 0.235 332 G C -0.595 174.092 174.900 -0.355 0.000 3.696 332 G CA 0.045 45.014 45.100 -0.219 0.000 0.652 332 G HN 1.308 nan 8.290 nan 0.000 0.431 333 V N 1.447 120.994 119.914 -0.613 0.000 2.459 333 V HA 0.834 4.974 4.120 0.034 0.000 0.295 333 V C -0.331 175.377 176.094 -0.643 0.000 1.029 333 V CA -0.571 61.507 62.300 -0.370 0.000 0.874 333 V CB 1.200 32.895 31.823 -0.214 0.000 0.985 333 V HN 0.405 nan 8.190 nan 0.000 0.438 334 F N 1.670 121.683 119.950 0.105 0.000 2.593 334 F HA 0.509 5.055 4.527 0.032 0.000 0.320 334 F C 0.028 175.946 175.800 0.198 0.000 1.060 334 F CA -1.067 57.022 58.000 0.149 0.000 0.940 334 F CB 1.490 40.629 39.000 0.232 0.000 1.268 334 F HN 0.367 nan 8.300 nan 0.000 0.475 335 D N 1.983 122.606 120.400 0.372 0.000 2.443 335 D HA 0.399 5.060 4.640 0.034 0.000 0.221 335 D C -1.161 175.249 176.300 0.184 0.000 1.097 335 D CA -0.000 54.191 54.000 0.319 0.000 0.865 335 D CB 0.929 41.911 40.800 0.304 0.000 1.034 335 D HN 0.207 nan 8.370 nan 0.000 0.511 336 V N 3.171 123.164 119.914 0.132 0.000 2.483 336 V HA 0.670 4.810 4.120 0.034 0.000 0.295 336 V C 0.296 176.383 176.094 -0.011 0.000 1.035 336 V CA -0.504 61.829 62.300 0.056 0.000 0.896 336 V CB 1.456 33.323 31.823 0.073 0.000 0.986 336 V HN 0.716 nan 8.190 nan 0.000 0.447 337 S N 2.897 118.572 115.700 -0.041 0.000 2.625 337 S HA 0.491 4.981 4.470 0.034 0.000 0.271 337 S C -0.945 173.602 174.600 -0.089 0.000 1.161 337 S CA -1.107 57.051 58.200 -0.070 0.000 0.820 337 S CB 1.681 64.840 63.200 -0.067 0.000 1.137 337 S HN 0.801 nan 8.310 nan 0.000 0.470 338 N N 0.550 119.184 118.700 -0.110 0.000 2.492 338 N HA 0.259 5.019 4.740 0.034 0.000 0.260 338 N C 0.924 176.366 175.510 -0.115 0.000 1.215 338 N CA 0.054 53.022 53.050 -0.136 0.000 0.923 338 N CB 1.133 39.521 38.487 -0.165 0.000 1.092 338 N HN 0.845 nan 8.380 nan 0.000 0.448 339 A N 1.784 124.527 122.820 -0.127 0.000 1.984 339 A HA 0.002 4.343 4.320 0.034 0.000 0.214 339 A C 0.564 178.105 177.584 -0.071 0.000 1.173 339 A CA 0.409 52.393 52.037 -0.088 0.000 0.673 339 A CB -0.055 18.895 19.000 -0.083 0.000 0.830 339 A HN 0.758 nan 8.150 nan 0.000 0.453 340 D N -0.829 119.484 120.400 -0.145 0.000 2.357 340 D HA 0.313 4.973 4.640 0.034 0.000 0.242 340 D C 0.620 176.908 176.300 -0.021 0.000 1.153 340 D CA -0.073 53.867 54.000 -0.099 0.000 0.918 340 D CB 0.857 41.408 40.800 -0.414 0.000 1.181 340 D HN 0.101 nan 8.370 nan 0.000 0.435 341 R N -0.207 120.336 120.500 0.071 0.000 2.716 341 R HA 0.166 4.526 4.340 0.034 0.000 0.186 341 R C -0.148 176.119 176.300 -0.056 0.000 0.830 341 R CA -0.149 55.965 56.100 0.022 0.000 1.059 341 R CB -0.051 30.274 30.300 0.043 0.000 1.531 341 R HN 0.283 nan 8.270 nan 0.000 0.633 342 L N 0.089 121.182 121.223 -0.216 0.000 2.334 342 L HA 0.615 4.975 4.340 0.034 0.000 0.276 342 L C 0.626 177.380 176.870 -0.194 0.000 1.014 342 L CA 0.843 55.408 54.840 -0.459 0.000 0.815 342 L CB 1.848 43.205 42.059 -1.169 0.000 1.268 342 L HN 0.574 nan 8.230 nan 0.000 0.428 343 G N 2.565 111.358 108.800 -0.012 0.000 2.175 343 G HA2 -0.248 3.733 3.960 0.034 0.000 0.244 343 G HA3 -0.248 3.733 3.960 0.034 0.000 0.244 343 G C -0.156 174.580 174.900 -0.272 0.000 0.982 343 G CA 0.272 45.356 45.100 -0.026 0.000 0.641 343 G HN 0.442 nan 8.290 nan 0.000 0.527 344 F N 1.433 121.407 119.950 0.040 0.000 2.565 344 F HA 0.662 5.209 4.527 0.033 0.000 0.313 344 F C 0.767 176.565 175.800 -0.004 0.000 1.091 344 F CA -0.368 57.635 58.000 0.004 0.000 0.915 344 F CB 2.049 41.059 39.000 0.017 0.000 1.208 344 F HN 0.268 nan 8.300 nan 0.000 0.453 345 S N 0.765 116.537 115.700 0.121 0.000 2.614 345 S HA 0.225 4.715 4.470 0.034 0.000 0.265 345 S C 0.857 175.561 174.600 0.173 0.000 1.303 345 S CA -0.493 57.764 58.200 0.095 0.000 1.000 345 S CB 1.201 64.438 63.200 0.062 0.000 0.935 345 S HN 0.674 nan 8.310 nan 0.000 0.551 346 E N 0.714 121.053 120.200 0.231 0.000 2.085 346 E HA -0.090 4.280 4.350 0.034 0.000 0.194 346 E C 1.971 178.583 176.600 0.019 0.000 0.994 346 E CA 1.304 57.832 56.400 0.213 0.000 0.801 346 E CB -0.670 29.303 29.700 0.455 0.000 0.743 346 E HN 0.481 nan 8.360 nan 0.000 0.453 347 V N 1.305 121.275 119.914 0.093 0.000 2.287 347 V HA -0.306 3.834 4.120 0.034 0.000 0.248 347 V C 1.958 177.998 176.094 -0.090 0.000 1.053 347 V CA 2.203 64.476 62.300 -0.045 0.000 1.027 347 V CB -0.485 31.404 31.823 0.110 0.000 0.646 347 V HN 0.311 nan 8.190 nan 0.000 0.447 348 E N -0.455 119.751 120.200 0.011 0.000 2.153 348 E HA -0.222 4.148 4.350 0.034 0.000 0.194 348 E C 2.121 178.701 176.600 -0.033 0.000 0.988 348 E CA 0.972 57.392 56.400 0.034 0.000 0.811 348 E CB -0.175 29.619 29.700 0.157 0.000 0.746 348 E HN 0.314 nan 8.360 nan 0.000 0.466 349 L N 0.349 121.536 121.223 -0.060 0.000 2.027 349 L HA -0.132 4.228 4.340 0.034 0.000 0.206 349 L C 2.325 179.071 176.870 -0.205 0.000 1.074 349 L CA 1.247 56.002 54.840 -0.143 0.000 0.745 349 L CB -0.694 41.307 42.059 -0.097 0.000 0.898 349 L HN 0.011 nan 8.230 nan 0.000 0.433 350 V N -0.940 118.795 119.914 -0.298 0.000 2.407 350 V HA -0.290 3.850 4.120 0.034 0.000 0.248 350 V C 2.526 178.467 176.094 -0.256 0.000 1.055 350 V CA 1.461 63.535 62.300 -0.377 0.000 1.049 350 V CB -0.514 30.860 31.823 -0.748 0.000 0.662 350 V HN 0.461 nan 8.190 nan 0.000 0.455 351 Q N -0.215 119.461 119.800 -0.207 0.000 2.084 351 Q HA -0.166 4.194 4.340 0.034 0.000 0.202 351 Q C 2.116 178.054 176.000 -0.103 0.000 0.978 351 Q CA 1.967 57.695 55.803 -0.125 0.000 0.844 351 Q CB -0.364 28.328 28.738 -0.076 0.000 0.898 351 Q HN 0.565 nan 8.270 nan 0.000 0.426 352 M N -1.267 118.264 119.600 -0.115 0.000 2.229 352 M HA -0.142 4.359 4.480 0.034 0.000 0.264 352 M C 1.773 178.008 176.300 -0.109 0.000 1.063 352 M CA 0.877 56.111 55.300 -0.110 0.000 1.114 352 M CB 0.107 32.617 32.600 -0.151 0.000 1.387 352 M HN 0.115 nan 8.290 nan 0.000 0.420 353 V N -0.827 119.013 119.914 -0.124 0.000 2.323 353 V HA -0.188 3.952 4.120 0.034 0.000 0.244 353 V C 2.236 178.282 176.094 -0.080 0.000 1.041 353 V CA 1.266 63.503 62.300 -0.105 0.000 1.025 353 V CB -0.454 31.295 31.823 -0.122 0.000 0.656 353 V HN 0.232 nan 8.190 nan 0.000 0.451 354 V N 0.552 120.415 119.914 -0.086 0.000 2.255 354 V HA -0.295 3.845 4.120 0.034 0.000 0.247 354 V C 2.314 178.381 176.094 -0.046 0.000 1.051 354 V CA 2.440 64.704 62.300 -0.060 0.000 1.018 354 V CB -0.724 31.061 31.823 -0.063 0.000 0.641 354 V HN 0.561 nan 8.190 nan 0.000 0.445 355 D N 0.410 120.780 120.400 -0.050 0.000 2.117 355 D HA -0.100 4.560 4.640 0.034 0.000 0.197 355 D C 2.171 178.446 176.300 -0.042 0.000 0.987 355 D CA 1.587 55.563 54.000 -0.040 0.000 0.829 355 D CB -0.745 40.032 40.800 -0.039 0.000 0.961 355 D HN 0.463 nan 8.370 nan 0.000 0.460 356 G N 0.682 109.451 108.800 -0.051 0.000 2.421 356 G HA2 -0.209 3.771 3.960 0.034 0.000 0.216 356 G HA3 -0.209 3.771 3.960 0.034 0.000 0.216 356 G C 1.869 176.746 174.900 -0.037 0.000 1.171 356 G CA 0.845 45.916 45.100 -0.049 0.000 0.775 356 G HN 0.232 nan 8.290 nan 0.000 0.543 357 V N 0.943 120.838 119.914 -0.032 0.000 2.287 357 V HA -0.220 3.921 4.120 0.034 0.000 0.248 357 V C 2.812 178.888 176.094 -0.029 0.000 1.053 357 V CA 2.338 64.627 62.300 -0.017 0.000 1.027 357 V CB -0.494 31.326 31.823 -0.005 0.000 0.646 357 V HN 0.369 nan 8.190 nan 0.000 0.447 358 K N -0.516 119.867 120.400 -0.029 0.000 2.074 358 K HA -0.247 4.094 4.320 0.034 0.000 0.209 358 K C 2.083 178.651 176.600 -0.053 0.000 1.048 358 K CA 1.740 58.007 56.287 -0.034 0.000 0.926 358 K CB -0.410 32.075 32.500 -0.025 0.000 0.713 358 K HN 0.300 nan 8.250 nan 0.000 0.444 359 L N 0.837 122.031 121.223 -0.049 0.000 2.109 359 L HA -0.096 4.264 4.340 0.034 0.000 0.207 359 L C 1.875 178.701 176.870 -0.073 0.000 1.086 359 L CA 1.290 56.096 54.840 -0.056 0.000 0.760 359 L CB -0.318 41.714 42.059 -0.046 0.000 0.910 359 L HN 0.025 nan 8.230 nan 0.000 0.437 360 L N -0.381 120.804 121.223 -0.063 0.000 2.042 360 L HA -0.210 4.150 4.340 0.034 0.000 0.210 360 L C 2.407 179.187 176.870 -0.150 0.000 1.076 360 L CA 1.809 56.608 54.840 -0.069 0.000 0.749 360 L CB -0.723 41.328 42.059 -0.013 0.000 0.893 360 L HN 0.261 nan 8.230 nan 0.000 0.432 361 I N -1.032 119.429 120.570 -0.183 0.000 2.252 361 I HA -0.274 3.916 4.170 0.034 0.000 0.245 361 I C 2.282 178.214 176.117 -0.308 0.000 1.102 361 I CA 1.039 62.127 61.300 -0.354 0.000 1.385 361 I CB -0.317 37.512 38.000 -0.285 0.000 1.064 361 I HN 0.338 nan 8.210 nan 0.000 0.414 362 E N 0.654 120.749 120.200 -0.174 0.000 2.110 362 E HA -0.233 4.137 4.350 0.034 0.000 0.193 362 E C 2.284 178.809 176.600 -0.124 0.000 0.988 362 E CA 1.348 57.673 56.400 -0.125 0.000 0.804 362 E CB -0.140 29.513 29.700 -0.079 0.000 0.745 362 E HN 0.520 nan 8.360 nan 0.000 0.458 363 M N 0.331 119.852 119.600 -0.132 0.000 2.132 363 M HA -0.136 4.365 4.480 0.034 0.000 0.263 363 M C 2.319 178.539 176.300 -0.133 0.000 1.065 363 M CA 1.133 56.359 55.300 -0.123 0.000 1.122 363 M CB -0.122 32.399 32.600 -0.131 0.000 1.365 363 M HN -0.049 nan 8.290 nan 0.000 0.411 364 E N 1.049 121.136 120.200 -0.188 0.000 2.051 364 E HA -0.208 4.162 4.350 0.034 0.000 0.192 364 E C 1.873 178.399 176.600 -0.124 0.000 0.991 364 E CA 1.782 58.073 56.400 -0.182 0.000 0.799 364 E CB -0.141 29.380 29.700 -0.299 0.000 0.748 364 E HN 0.495 nan 8.360 nan 0.000 0.449 365 Q N -0.447 119.257 119.800 -0.161 0.000 2.084 365 Q HA -0.127 4.234 4.340 0.034 0.000 0.202 365 Q C 2.322 178.305 176.000 -0.028 0.000 0.978 365 Q CA 1.162 56.929 55.803 -0.060 0.000 0.844 365 Q CB -0.130 28.573 28.738 -0.060 0.000 0.898 365 Q HN 0.119 nan 8.270 nan 0.000 0.426 366 R N 0.709 121.182 120.500 -0.044 0.000 2.080 366 R HA -0.121 4.239 4.340 0.034 0.000 0.236 366 R C 2.313 178.608 176.300 -0.008 0.000 1.137 366 R CA 1.198 57.284 56.100 -0.023 0.000 0.943 366 R CB -0.872 29.410 30.300 -0.031 0.000 0.846 366 R HN 0.334 nan 8.270 nan 0.000 0.431 367 L N 0.825 122.041 121.223 -0.012 0.000 2.079 367 L HA -0.184 4.176 4.340 0.034 0.000 0.210 367 L C 2.325 179.203 176.870 0.013 0.000 1.081 367 L CA 1.392 56.237 54.840 0.009 0.000 0.752 367 L CB -0.485 41.579 42.059 0.009 0.000 0.896 367 L HN 0.269 nan 8.230 nan 0.000 0.433 368 E N -0.226 119.983 120.200 0.014 0.000 2.085 368 E HA -0.235 4.135 4.350 0.034 0.000 0.194 368 E C 1.939 178.552 176.600 0.022 0.000 0.994 368 E CA 0.930 57.347 56.400 0.029 0.000 0.801 368 E CB -0.096 29.635 29.700 0.052 0.000 0.743 368 E HN 0.476 nan 8.360 nan 0.000 0.453 369 Q N -0.445 119.365 119.800 0.017 0.000 2.482 369 Q HA 0.016 4.376 4.340 0.034 0.000 0.209 369 Q C 1.087 177.094 176.000 0.011 0.000 0.961 369 Q CA 0.819 56.631 55.803 0.014 0.000 0.945 369 Q CB 0.623 29.368 28.738 0.011 0.000 1.012 369 Q HN 0.470 nan 8.270 nan 0.000 0.515 370 G N 1.333 110.140 108.800 0.012 0.000 2.179 370 G HA2 -0.301 3.679 3.960 0.034 0.000 0.257 370 G HA3 -0.301 3.679 3.960 0.034 0.000 0.257 370 G C 0.055 174.961 174.900 0.011 0.000 1.010 370 G CA 0.451 45.557 45.100 0.011 0.000 0.736 370 G HN 0.403 nan 8.290 nan 0.000 0.513 371 Q N -0.515 119.292 119.800 0.012 0.000 2.185 371 Q HA 0.736 5.096 4.340 0.034 0.000 0.225 371 Q C 0.548 176.559 176.000 0.019 0.000 0.983 371 Q CA -0.242 55.568 55.803 0.011 0.000 0.950 371 Q CB 1.165 29.907 28.738 0.005 0.000 1.176 371 Q HN 0.681 nan 8.270 nan 0.000 0.510 372 A N 0.848 123.679 122.820 0.019 0.000 2.302 372 A HA 0.454 4.794 4.320 0.034 0.000 0.285 372 A C 0.471 178.064 177.584 0.015 0.000 1.105 372 A CA -0.504 51.551 52.037 0.031 0.000 0.816 372 A CB -0.015 19.002 19.000 0.027 0.000 1.067 372 A HN 0.816 nan 8.150 nan 0.000 0.489 373 I N -2.335 118.245 120.570 0.016 0.000 4.081 373 I HA 0.212 4.403 4.170 0.034 0.000 0.333 373 I C 0.152 176.249 176.117 -0.033 0.000 1.413 373 I CA -0.048 61.234 61.300 -0.029 0.000 1.110 373 I CB 0.251 38.200 38.000 -0.086 0.000 1.082 373 I HN 0.442 nan 8.210 nan 0.000 0.402 374 D N 3.304 123.702 120.400 -0.003 0.000 2.116 374 D HA -0.235 4.425 4.640 0.034 0.000 0.193 374 D C 1.604 177.897 176.300 -0.012 0.000 0.998 374 D CA 2.227 56.225 54.000 -0.003 0.000 0.836 374 D CB -0.182 40.626 40.800 0.014 0.000 0.951 374 D HN 0.651 nan 8.370 nan 0.000 0.449 375 D N 0.644 121.038 120.400 -0.010 0.000 2.309 375 D HA -0.145 4.515 4.640 0.034 0.000 0.212 375 D C 2.070 178.359 176.300 -0.019 0.000 0.968 375 D CA 0.377 54.370 54.000 -0.011 0.000 0.882 375 D CB -0.393 40.402 40.800 -0.008 0.000 0.918 375 D HN 0.297 nan 8.370 nan 0.000 0.503 376 L N -0.571 120.635 121.223 -0.028 0.000 2.477 376 L HA 0.100 4.460 4.340 0.034 0.000 0.220 376 L C 0.976 177.822 176.870 -0.041 0.000 1.106 376 L CA -0.223 54.595 54.840 -0.036 0.000 0.851 376 L CB -0.054 41.977 42.059 -0.047 0.000 0.994 376 L HN -0.087 nan 8.230 nan 0.000 0.462 377 M N 2.414 121.989 119.600 -0.042 0.000 2.261 377 M HA 0.059 4.559 4.480 0.034 0.000 0.350 377 M C -1.963 174.318 176.300 -0.032 0.000 1.343 377 M CA -0.827 54.447 55.300 -0.043 0.000 1.003 377 M CB -0.593 31.985 32.600 -0.036 0.000 1.848 377 M HN -0.099 nan 8.290 nan 0.000 0.456 378 P HA 0.538 nan 4.420 nan 0.000 0.283 378 P C -1.369 175.917 177.300 -0.022 0.000 1.278 378 P CA -0.648 62.435 63.100 -0.027 0.000 0.834 378 P CB 1.100 32.781 31.700 -0.032 0.000 1.150 379 A N 0.929 123.740 122.820 -0.015 0.000 2.295 379 A HA 0.351 4.692 4.320 0.034 0.000 0.318 379 A C 0.222 177.801 177.584 -0.010 0.000 1.134 379 A CA -0.466 51.565 52.037 -0.010 0.000 0.827 379 A CB 0.195 19.192 19.000 -0.004 0.000 1.136 379 A HN 0.526 nan 8.150 nan 0.000 0.493 380 Q N 1.263 121.059 119.800 -0.007 0.000 2.320 380 Q HA 0.057 4.417 4.340 0.034 0.000 0.311 380 Q C -0.161 175.842 176.000 0.006 0.000 1.083 380 Q CA 1.411 57.212 55.803 -0.005 0.000 1.001 380 Q CB -0.028 28.711 28.738 0.001 0.000 1.074 380 Q HN 0.577 nan 8.270 nan 0.000 0.379 381 K N 0.000 120.402 120.400 0.003 0.000 2.780 381 K HA 0.000 4.340 4.320 0.034 0.000 0.191 381 K CA 0.000 56.299 56.287 0.020 0.000 0.838 381 K CB 0.000 32.502 32.500 0.002 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543