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 3a4z_1_E DATA FIRST_RESID 2 DATA SEQUENCE ALTTTGTEQH DLFSGTFWQN PHPAYAALRA EDPVRKLALP DGPVWLLTRY DATA SEQUENCE ADVREAFVDP RLSKDWRHRL PEDQRADMPA TPTPMMILMD PPDHTRLRKL DATA SEQUENCE VGRSFTVRRM NELEPRITEI ADGLLAGLPT DGPVDLMREY AFQIPVQVIC DATA SEQUENCE ELLGLPAEDR DDFSAWSSVL VDDSPADDKN AAMGKLHGYL SDLLERKRTE DATA SEQUENCE PDDALLSSLL AVSDMDGDRL SQEELVAMAM LLLIAGHETT VNLIGNGVLA DATA SEQUENCE LLTHPDQRKL LAEDPSLISS AVEEFLRFDS PVSQAPIRFT AEDVTYSGVT DATA SEQUENCE IPAGEMVMLG LAAANRDADW MPEPDRLDIT RDASGGVFFG HGIHFCLGAQ DATA SEQUENCE LARLEGRVAI GRLFADRPEL ALAVGLDELV YRRSTLVRGL SRMPVTMGPR DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 3 L N 2.278 123.467 121.223 -0.057 0.000 2.334 3 L HA 0.691 5.031 4.340 0.000 0.000 0.277 3 L C 0.522 177.339 176.870 -0.088 0.000 1.075 3 L CA 1.044 55.841 54.840 -0.072 0.000 0.804 3 L CB 1.380 43.396 42.059 -0.072 0.000 1.174 3 L HN 0.507 nan 8.230 nan 0.000 0.438 4 T N -2.093 112.417 114.554 -0.073 0.000 2.900 4 T HA 0.580 4.930 4.350 0.000 0.000 0.303 4 T C -0.212 174.461 174.700 -0.045 0.000 1.142 4 T CA -0.827 61.234 62.100 -0.064 0.000 1.007 4 T CB 1.270 70.102 68.868 -0.059 0.000 1.156 4 T HN 0.612 nan 8.240 nan 0.000 0.490 5 T N 0.523 115.067 114.554 -0.018 0.000 2.926 5 T HA 0.487 4.837 4.350 0.000 0.000 0.307 5 T C 0.774 175.469 174.700 -0.007 0.000 1.059 5 T CA -0.381 61.726 62.100 0.012 0.000 1.122 5 T CB 0.298 69.218 68.868 0.087 0.000 0.972 5 T HN 1.064 nan 8.240 nan 0.000 0.545 6 T N -0.660 113.896 114.554 0.002 0.000 2.918 6 T HA 0.683 5.033 4.350 0.000 0.000 0.283 6 T C 0.922 175.624 174.700 0.004 0.000 1.001 6 T CA 0.042 62.138 62.100 -0.005 0.000 1.041 6 T CB 0.775 69.640 68.868 -0.004 0.000 1.028 6 T HN 1.897 nan 8.240 nan 0.000 0.511 7 G N 1.484 110.282 108.800 -0.004 0.000 2.527 7 G HA2 -0.249 3.711 3.960 0.000 0.000 0.227 7 G HA3 -0.249 3.711 3.960 0.000 0.000 0.227 7 G C 0.917 175.811 174.900 -0.011 0.000 1.291 7 G CA 0.912 46.012 45.100 0.001 0.000 0.904 7 G HN 1.773 nan 8.290 nan 0.000 0.577 8 T N -1.381 113.172 114.554 -0.002 0.000 2.684 8 T HA 0.064 4.414 4.350 0.000 0.000 0.267 8 T C 1.008 175.684 174.700 -0.040 0.000 1.036 8 T CA 2.214 64.307 62.100 -0.012 0.000 1.148 8 T CB -0.169 68.702 68.868 0.005 0.000 0.863 8 T HN 0.694 nan 8.240 nan 0.000 0.436 9 E N 1.091 121.266 120.200 -0.041 0.000 2.216 9 E HA 0.458 4.808 4.350 0.000 0.000 0.279 9 E C -0.798 175.654 176.600 -0.246 0.000 0.997 9 E CA -0.397 55.910 56.400 -0.155 0.000 0.817 9 E CB 1.384 31.065 29.700 -0.031 0.000 1.096 9 E HN 0.259 nan 8.360 nan 0.000 0.393 10 Q N 2.840 122.402 119.800 -0.396 0.000 2.560 10 Q HA 0.162 4.502 4.340 0.000 0.000 0.238 10 Q C -1.403 174.371 176.000 -0.376 0.000 1.079 10 Q CA -0.330 55.301 55.803 -0.286 0.000 0.866 10 Q CB 0.304 28.940 28.738 -0.171 0.000 1.153 10 Q HN 0.476 nan 8.270 nan 0.000 0.530 11 H N 1.134 120.173 119.070 -0.052 0.000 2.457 11 H HA 0.255 4.811 4.556 0.000 0.000 0.335 11 H C -0.544 174.727 175.328 -0.095 0.000 1.115 11 H CA -0.928 55.077 56.048 -0.071 0.000 1.219 11 H CB 1.293 31.009 29.762 -0.076 0.000 1.471 11 H HN 0.485 nan 8.280 nan 0.000 0.491 12 D N 2.260 122.663 120.400 0.006 0.000 2.478 12 D HA 0.039 4.679 4.640 0.000 0.000 0.234 12 D C 0.135 176.321 176.300 -0.190 0.000 1.154 12 D CA 0.509 54.454 54.000 -0.092 0.000 0.874 12 D CB 0.848 41.585 40.800 -0.105 0.000 1.198 12 D HN 0.291 nan 8.370 nan 0.000 0.455 13 L N 2.445 123.447 121.223 -0.369 0.000 2.376 13 L HA 0.260 4.600 4.340 0.000 0.000 0.275 13 L C -0.116 176.204 176.870 -0.917 0.000 0.987 13 L CA -0.846 53.494 54.840 -0.833 0.000 0.828 13 L CB 1.023 42.828 42.059 -0.423 0.000 1.249 13 L HN 0.389 nan 8.230 nan 0.000 0.409 14 F N 0.938 119.845 119.950 -1.737 0.000 3.093 14 F HA -0.306 4.221 4.527 -0.000 0.000 0.287 14 F C 0.615 175.995 175.800 -0.700 0.000 0.882 14 F CA 0.966 58.183 58.000 -1.305 0.000 1.063 14 F CB -2.064 36.548 39.000 -0.646 0.000 1.097 14 F HN 0.626 nan 8.300 nan 0.000 0.604 15 S N -2.873 112.410 115.700 -0.694 0.000 2.636 15 S HA 0.783 5.253 4.470 0.000 0.000 0.266 15 S C 0.417 174.843 174.600 -0.290 0.000 1.147 15 S CA -0.176 57.884 58.200 -0.233 0.000 0.815 15 S CB 1.501 64.695 63.200 -0.011 0.000 1.119 15 S HN 1.717 nan 8.310 nan 0.000 0.470 16 G N 1.562 110.354 108.800 -0.014 0.000 2.602 16 G HA2 -0.388 3.572 3.960 0.000 0.000 0.310 16 G HA3 -0.388 3.572 3.960 0.000 0.000 0.310 16 G C 1.116 176.012 174.900 -0.006 0.000 1.183 16 G CA 1.956 47.061 45.100 0.008 0.000 0.979 16 G HN 2.266 nan 8.290 nan 0.000 0.545 17 T N -1.600 112.922 114.554 -0.053 0.000 3.067 17 T HA 0.273 4.623 4.350 0.000 0.000 0.261 17 T C 2.070 176.683 174.700 -0.145 0.000 1.110 17 T CA 1.532 63.600 62.100 -0.053 0.000 1.113 17 T CB -0.051 68.792 68.868 -0.042 0.000 0.917 17 T HN 0.723 nan 8.240 nan 0.000 0.499 18 F N 0.940 120.618 119.950 -0.454 0.000 2.161 18 F HA 0.005 4.532 4.527 0.000 0.000 0.300 18 F C 1.799 177.272 175.800 -0.545 0.000 1.089 18 F CA 1.100 58.697 58.000 -0.672 0.000 1.282 18 F CB -0.399 37.975 39.000 -1.043 0.000 1.010 18 F HN 0.181 nan 8.300 nan 0.000 0.485 19 W N -0.073 121.186 121.300 -0.068 0.000 2.363 19 W HA -0.191 4.469 4.660 -0.000 0.000 0.296 19 W C 2.554 178.888 176.519 -0.309 0.000 1.212 19 W CA 0.755 58.034 57.345 -0.110 0.000 1.260 19 W CB -0.572 28.924 29.460 0.061 0.000 1.131 19 W HN 0.056 nan 8.180 nan 0.000 0.530 20 Q N 0.365 120.140 119.800 -0.041 0.000 2.137 20 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 20 Q C 0.141 175.909 176.000 -0.387 0.000 0.960 20 Q CA 1.139 56.865 55.803 -0.129 0.000 0.847 20 Q CB 0.028 28.785 28.738 0.031 0.000 0.915 20 Q HN -0.025 nan 8.270 nan 0.000 0.448 21 N N -0.831 117.629 118.700 -0.400 0.000 2.747 21 N HA 0.172 4.912 4.740 0.000 0.000 0.262 21 N C -2.655 172.451 175.510 -0.673 0.000 1.261 21 N CA -1.397 51.393 53.050 -0.434 0.000 0.809 21 N CB 1.636 39.997 38.487 -0.211 0.000 1.450 21 N HN -0.102 nan 8.380 nan 0.000 0.560 22 P HA 0.010 nan 4.420 nan 0.000 0.236 22 P C 0.835 177.345 177.300 -1.316 0.000 1.177 22 P CA 0.695 62.743 63.100 -1.753 0.000 0.773 22 P CB 0.301 30.546 31.700 -2.425 0.000 0.878 23 H N 0.735 119.429 119.070 -0.627 0.000 2.321 23 H HA 0.003 4.559 4.556 0.000 0.000 0.300 23 H C -0.511 174.658 175.328 -0.266 0.000 1.087 23 H CA 1.847 57.716 56.048 -0.298 0.000 1.319 23 H CB -2.045 27.585 29.762 -0.221 0.000 1.379 23 H HN 0.249 nan 8.280 nan 0.000 0.501 24 P HA -0.091 nan 4.420 nan 0.000 0.215 24 P C 1.638 178.575 177.300 -0.606 0.000 1.153 24 P CA 1.752 64.606 63.100 -0.410 0.000 0.853 24 P CB -0.163 31.235 31.700 -0.504 0.000 0.788 25 A N -1.085 121.346 122.820 -0.647 0.000 1.892 25 A HA -0.265 4.055 4.320 0.000 0.000 0.218 25 A C 2.113 179.646 177.584 -0.085 0.000 1.188 25 A CA 1.753 53.596 52.037 -0.323 0.000 0.631 25 A CB -2.026 16.863 19.000 -0.186 0.000 0.822 25 A HN 0.106 nan 8.150 nan 0.000 0.447 26 Y N -0.220 120.017 120.300 -0.106 0.000 2.181 26 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 26 Y C 2.974 178.870 175.900 -0.007 0.000 1.146 26 Y CA 0.350 58.428 58.100 -0.036 0.000 1.164 26 Y CB -1.182 37.241 38.460 -0.062 0.000 0.982 26 Y HN 0.344 nan 8.280 nan 0.000 0.515 27 A N -0.029 122.872 122.820 0.136 0.000 1.902 27 A HA -0.101 4.219 4.320 0.000 0.000 0.217 27 A C 2.532 180.168 177.584 0.086 0.000 1.181 27 A CA 1.935 54.026 52.037 0.091 0.000 0.623 27 A CB -1.193 17.834 19.000 0.045 0.000 0.818 27 A HN 0.380 nan 8.150 nan 0.000 0.443 28 A N -0.116 122.750 122.820 0.076 0.000 1.877 28 A HA -0.065 4.255 4.320 0.000 0.000 0.216 28 A C 2.177 179.828 177.584 0.111 0.000 1.186 28 A CA 1.529 53.638 52.037 0.121 0.000 0.620 28 A CB -0.691 18.441 19.000 0.221 0.000 0.822 28 A HN 0.478 nan 8.150 nan 0.000 0.443 29 L N -1.021 120.274 121.223 0.121 0.000 1.990 29 L HA -0.263 4.077 4.340 0.000 0.000 0.213 29 L C 2.912 179.845 176.870 0.104 0.000 1.072 29 L CA 1.889 56.799 54.840 0.117 0.000 0.755 29 L CB -0.581 41.569 42.059 0.152 0.000 0.889 29 L HN 0.361 nan 8.230 nan 0.000 0.432 30 R N -0.314 120.250 120.500 0.108 0.000 2.091 30 R HA -0.185 4.155 4.340 0.000 0.000 0.238 30 R C 2.362 178.715 176.300 0.087 0.000 1.136 30 R CA 1.511 57.668 56.100 0.095 0.000 0.959 30 R CB -0.507 29.852 30.300 0.099 0.000 0.856 30 R HN 0.428 nan 8.270 nan 0.000 0.437 31 A N 1.106 123.977 122.820 0.085 0.000 1.840 31 A HA -0.130 4.190 4.320 0.000 0.000 0.214 31 A C 1.813 179.439 177.584 0.069 0.000 1.198 31 A CA 1.215 53.297 52.037 0.074 0.000 0.608 31 A CB -0.076 18.967 19.000 0.072 0.000 0.839 31 A HN 0.194 nan 8.150 nan 0.000 0.443 32 E N -1.388 118.854 120.200 0.070 0.000 2.340 32 E HA 0.056 4.406 4.350 0.000 0.000 0.198 32 E C -0.483 176.155 176.600 0.062 0.000 0.961 32 E CA 0.370 56.807 56.400 0.061 0.000 0.905 32 E CB 0.406 30.139 29.700 0.055 0.000 0.884 32 E HN 0.424 nan 8.360 nan 0.000 0.491 33 D N 0.176 120.619 120.400 0.072 0.000 2.846 33 D HA 0.107 4.747 4.640 0.000 0.000 0.279 33 D C -2.068 174.286 176.300 0.089 0.000 1.222 33 D CA -1.474 52.571 54.000 0.075 0.000 0.769 33 D CB 1.078 41.914 40.800 0.060 0.000 1.299 33 D HN -0.145 nan 8.370 nan 0.000 0.537 34 P HA -0.014 nan 4.420 nan 0.000 0.229 34 P C 0.271 177.630 177.300 0.099 0.000 1.160 34 P CA 0.366 63.521 63.100 0.092 0.000 0.777 34 P CB 0.726 32.480 31.700 0.090 0.000 0.814 35 V N 1.213 121.208 119.914 0.135 0.000 2.320 35 V HA 0.323 4.443 4.120 0.000 0.000 0.268 35 V C 0.028 176.287 176.094 0.275 0.000 1.021 35 V CA -0.767 61.654 62.300 0.202 0.000 0.813 35 V CB 0.938 32.887 31.823 0.209 0.000 1.054 35 V HN -0.038 nan 8.190 nan 0.000 0.444 36 R N 3.131 123.740 120.500 0.183 0.000 2.393 36 R HA 0.507 4.847 4.340 0.000 0.000 0.310 36 R C -0.452 175.754 176.300 -0.157 0.000 0.968 36 R CA -0.439 55.683 56.100 0.036 0.000 0.867 36 R CB 1.149 31.463 30.300 0.024 0.000 1.124 36 R HN 0.525 nan 8.270 nan 0.000 0.450 37 K N 5.125 125.202 120.400 -0.537 0.000 2.276 37 K HA 0.268 4.588 4.320 0.000 0.000 0.285 37 K C -0.883 175.420 176.600 -0.496 0.000 1.062 37 K CA -0.390 55.311 56.287 -0.977 0.000 0.918 37 K CB 0.527 32.079 32.500 -1.580 0.000 1.055 37 K HN 0.599 nan 8.250 nan 0.000 0.477 38 L N 3.879 124.869 121.223 -0.388 0.000 2.265 38 L HA 0.332 4.672 4.340 0.000 0.000 0.289 38 L C 0.298 177.029 176.870 -0.231 0.000 1.033 38 L CA -0.712 53.980 54.840 -0.247 0.000 0.814 38 L CB 1.593 43.523 42.059 -0.215 0.000 1.203 38 L HN 0.695 nan 8.230 nan 0.000 0.423 39 A N 6.315 129.026 122.820 -0.182 0.000 3.026 39 A HA 0.405 4.726 4.320 0.000 0.000 0.272 39 A C 0.132 177.652 177.584 -0.106 0.000 1.782 39 A CA -0.249 51.704 52.037 -0.139 0.000 1.451 39 A CB -0.774 18.158 19.000 -0.112 0.000 1.081 39 A HN 0.640 nan 8.150 nan 0.000 0.611 40 L N 1.585 122.740 121.223 -0.113 0.000 2.375 40 L HA 0.247 4.587 4.340 0.000 0.000 0.271 40 L C -1.146 175.693 176.870 -0.052 0.000 1.107 40 L CA -1.950 52.836 54.840 -0.089 0.000 0.806 40 L CB 0.632 42.616 42.059 -0.124 0.000 1.146 40 L HN 0.293 nan 8.230 nan 0.000 0.447 41 P HA -0.222 nan 4.420 nan 0.000 0.219 41 P C 0.248 177.543 177.300 -0.009 0.000 1.158 41 P CA 1.461 64.554 63.100 -0.012 0.000 0.895 41 P CB 0.119 31.820 31.700 0.003 0.000 0.792 42 D N -1.407 118.989 120.400 -0.007 0.000 2.325 42 D HA 0.372 5.012 4.640 0.000 0.000 0.234 42 D C 0.966 177.270 176.300 0.006 0.000 1.122 42 D CA 0.723 54.727 54.000 0.006 0.000 0.850 42 D CB -0.277 40.535 40.800 0.019 0.000 0.921 42 D HN 0.195 nan 8.370 nan 0.000 0.513 43 G N 1.031 109.825 108.800 -0.011 0.000 2.497 43 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 43 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 43 G C -2.950 171.927 174.900 -0.039 0.000 1.288 43 G CA -1.265 43.828 45.100 -0.012 0.000 0.899 43 G HN -0.091 nan 8.290 nan 0.000 0.608 44 P HA 0.503 nan 4.420 nan 0.000 0.276 44 P C -0.350 176.902 177.300 -0.081 0.000 1.230 44 P CA -0.172 62.858 63.100 -0.115 0.000 0.776 44 P CB 1.539 33.154 31.700 -0.142 0.000 0.888 45 V N 3.759 123.580 119.914 -0.155 0.000 2.588 45 V HA 0.308 4.428 4.120 0.000 0.000 0.304 45 V C -0.431 175.583 176.094 -0.132 0.000 1.042 45 V CA -0.535 61.714 62.300 -0.085 0.000 0.877 45 V CB 1.381 33.128 31.823 -0.126 0.000 0.996 45 V HN 0.508 nan 8.190 nan 0.000 0.425 46 W N 4.538 125.779 121.300 -0.098 0.000 2.316 46 W HA 0.670 5.330 4.660 -0.000 0.000 0.321 46 W C -0.321 176.137 176.519 -0.102 0.000 1.203 46 W CA -0.464 56.830 57.345 -0.085 0.000 1.214 46 W CB 0.985 30.399 29.460 -0.077 0.000 1.169 46 W HN 0.361 nan 8.180 nan 0.000 0.561 47 L N 4.271 125.580 121.223 0.143 0.000 2.343 47 L HA 0.524 4.864 4.340 0.000 0.000 0.278 47 L C -1.364 175.543 176.870 0.061 0.000 0.996 47 L CA -0.881 54.002 54.840 0.072 0.000 0.831 47 L CB 0.630 42.747 42.059 0.096 0.000 1.232 47 L HN 0.183 nan 8.230 nan 0.000 0.413 48 L N 4.473 125.679 121.223 -0.029 0.000 2.275 48 L HA 0.561 4.901 4.340 0.000 0.000 0.288 48 L C 1.231 178.060 176.870 -0.069 0.000 1.046 48 L CA 0.320 55.113 54.840 -0.078 0.000 0.805 48 L CB 1.480 43.401 42.059 -0.230 0.000 1.193 48 L HN 0.825 nan 8.230 nan 0.000 0.426 49 T N -1.318 113.222 114.554 -0.024 0.000 2.958 49 T HA 0.273 4.623 4.350 0.000 0.000 0.256 49 T C 0.839 175.542 174.700 0.006 0.000 0.983 49 T CA -0.343 61.744 62.100 -0.021 0.000 0.924 49 T CB 0.133 69.018 68.868 0.028 0.000 1.136 49 T HN 0.320 nan 8.240 nan 0.000 0.506 50 R N 0.580 121.096 120.500 0.027 0.000 2.390 50 R HA 0.380 4.720 4.340 0.000 0.000 0.291 50 R C 0.631 176.968 176.300 0.063 0.000 1.070 50 R CA -0.556 55.590 56.100 0.076 0.000 1.014 50 R CB 0.616 30.973 30.300 0.095 0.000 1.007 50 R HN 0.173 nan 8.270 nan 0.000 0.466 51 Y N 2.986 123.279 120.300 -0.012 0.000 2.081 51 Y HA -0.356 4.194 4.550 0.000 0.000 0.280 51 Y C 2.135 177.986 175.900 -0.082 0.000 1.163 51 Y CA 2.419 60.465 58.100 -0.089 0.000 1.135 51 Y CB -0.175 38.228 38.460 -0.096 0.000 0.970 51 Y HN 0.773 nan 8.280 nan 0.000 0.498 52 A N -0.094 122.793 122.820 0.111 0.000 1.933 52 A HA -0.197 4.123 4.320 0.000 0.000 0.218 52 A C 1.864 179.448 177.584 -0.000 0.000 1.175 52 A CA 2.031 54.095 52.037 0.044 0.000 0.628 52 A CB -0.836 18.251 19.000 0.145 0.000 0.814 52 A HN 0.579 nan 8.150 nan 0.000 0.444 53 D N -0.482 119.939 120.400 0.035 0.000 2.117 53 D HA -0.076 4.564 4.640 0.000 0.000 0.198 53 D C 2.039 178.255 176.300 -0.139 0.000 0.982 53 D CA 1.254 55.297 54.000 0.072 0.000 0.828 53 D CB -0.335 40.498 40.800 0.055 0.000 0.967 53 D HN 0.203 nan 8.370 nan 0.000 0.464 54 V N 1.238 121.029 119.914 -0.205 0.000 2.358 54 V HA -0.189 3.931 4.120 0.000 0.000 0.246 54 V C 2.502 178.503 176.094 -0.156 0.000 1.047 54 V CA 1.350 63.490 62.300 -0.266 0.000 1.035 54 V CB -0.253 31.428 31.823 -0.235 0.000 0.658 54 V HN 0.137 nan 8.190 nan 0.000 0.452 55 R N -0.054 120.303 120.500 -0.238 0.000 2.073 55 R HA -0.180 4.160 4.340 0.000 0.000 0.234 55 R C 2.272 178.623 176.300 0.084 0.000 1.134 55 R CA 1.724 57.724 56.100 -0.167 0.000 0.952 55 R CB -0.626 29.389 30.300 -0.476 0.000 0.850 55 R HN 0.668 nan 8.270 nan 0.000 0.433 56 E N 0.525 120.758 120.200 0.055 0.000 2.051 56 E HA -0.151 4.199 4.350 0.000 0.000 0.192 56 E C 1.888 178.595 176.600 0.177 0.000 0.991 56 E CA 1.188 57.680 56.400 0.155 0.000 0.799 56 E CB -0.009 29.825 29.700 0.223 0.000 0.748 56 E HN 0.280 nan 8.360 nan 0.000 0.449 57 A N 0.481 123.333 122.820 0.053 0.000 1.940 57 A HA -0.183 4.137 4.320 0.000 0.000 0.219 57 A C 1.975 179.518 177.584 -0.068 0.000 1.176 57 A CA 1.288 53.252 52.037 -0.121 0.000 0.631 57 A CB -1.040 17.656 19.000 -0.507 0.000 0.814 57 A HN 0.416 nan 8.150 nan 0.000 0.446 58 F N -0.294 119.648 119.950 -0.013 0.000 2.269 58 F HA -0.142 4.385 4.527 0.000 0.000 0.301 58 F C 1.907 177.714 175.800 0.012 0.000 1.082 58 F CA 1.475 59.485 58.000 0.018 0.000 1.360 58 F CB 0.267 39.320 39.000 0.087 0.000 1.041 58 F HN 0.198 nan 8.300 nan 0.000 0.512 59 V N -3.914 116.123 119.914 0.206 0.000 3.319 59 V HA 0.203 4.323 4.120 0.000 0.000 0.317 59 V C -0.217 175.922 176.094 0.074 0.000 1.411 59 V CA -0.397 61.958 62.300 0.092 0.000 1.112 59 V CB -0.260 31.588 31.823 0.041 0.000 1.031 59 V HN -0.039 nan 8.190 nan 0.000 0.448 60 D N 3.069 123.520 120.400 0.085 0.000 2.339 60 D HA 0.319 4.959 4.640 0.000 0.000 0.241 60 D C -1.209 175.116 176.300 0.041 0.000 1.183 60 D CA -2.120 51.923 54.000 0.071 0.000 0.859 60 D CB 2.117 42.991 40.800 0.122 0.000 1.067 60 D HN 0.213 nan 8.370 nan 0.000 0.484 61 P HA -0.046 nan 4.420 nan 0.000 0.230 61 P C 0.774 178.072 177.300 -0.003 0.000 1.158 61 P CA 0.513 63.624 63.100 0.018 0.000 0.769 61 P CB 0.316 32.025 31.700 0.015 0.000 0.807 62 R N -0.567 119.924 120.500 -0.015 0.000 2.276 62 R HA 0.136 4.476 4.340 0.000 0.000 0.203 62 R C 0.782 177.040 176.300 -0.071 0.000 1.017 62 R CA 0.322 56.391 56.100 -0.053 0.000 1.010 62 R CB -0.380 29.895 30.300 -0.041 0.000 0.900 62 R HN 0.240 nan 8.270 nan 0.000 0.469 63 L N 1.452 122.654 121.223 -0.035 0.000 2.314 63 L HA 0.231 4.571 4.340 0.000 0.000 0.275 63 L C -0.004 176.865 176.870 -0.002 0.000 1.068 63 L CA -0.441 54.371 54.840 -0.047 0.000 0.894 63 L CB 1.415 43.424 42.059 -0.083 0.000 1.275 63 L HN -0.026 nan 8.230 nan 0.000 0.432 64 S N 1.495 117.217 115.700 0.038 0.000 2.646 64 S HA 0.319 4.789 4.470 0.000 0.000 0.276 64 S C 1.007 175.764 174.600 0.260 0.000 1.222 64 S CA -0.629 57.659 58.200 0.147 0.000 1.014 64 S CB 1.074 64.370 63.200 0.159 0.000 0.991 64 S HN 0.451 nan 8.310 nan 0.000 0.533 65 K N 1.430 121.979 120.400 0.249 0.000 2.444 65 K HA 0.148 4.468 4.320 0.000 0.000 0.193 65 K C -0.191 176.633 176.600 0.372 0.000 1.024 65 K CA 0.127 56.576 56.287 0.270 0.000 1.077 65 K CB -0.260 32.278 32.500 0.063 0.000 0.833 65 K HN 0.554 nan 8.250 nan 0.000 0.517 66 D N 1.268 121.872 120.400 0.340 0.000 2.352 66 D HA -0.041 4.599 4.640 0.000 0.000 0.245 66 D C 1.098 177.331 176.300 -0.112 0.000 1.224 66 D CA -0.443 53.654 54.000 0.162 0.000 0.879 66 D CB 0.397 41.285 40.800 0.146 0.000 1.057 66 D HN 0.098 nan 8.370 nan 0.000 0.491 67 W N 5.342 126.213 121.300 -0.714 0.000 2.538 67 W HA -0.038 4.622 4.660 0.000 0.000 0.254 67 W C 0.934 177.015 176.519 -0.729 0.000 1.249 67 W CA -0.019 56.521 57.345 -1.342 0.000 1.253 67 W CB -1.004 28.007 29.460 -0.748 0.000 1.130 67 W HN 0.377 nan 8.180 nan 0.000 0.618 68 R N -0.167 120.142 120.500 -0.319 0.000 2.235 68 R HA -0.091 4.249 4.340 0.000 0.000 0.213 68 R C 1.735 177.819 176.300 -0.360 0.000 1.059 68 R CA 1.410 57.271 56.100 -0.398 0.000 0.997 68 R CB -0.734 29.395 30.300 -0.284 0.000 0.884 68 R HN 0.351 nan 8.270 nan 0.000 0.462 69 H N 0.087 119.059 119.070 -0.164 0.000 2.489 69 H HA -0.055 4.501 4.556 0.000 0.000 0.295 69 H C 1.857 177.157 175.328 -0.046 0.000 1.082 69 H CA 1.151 57.162 56.048 -0.061 0.000 1.295 69 H CB 0.100 29.887 29.762 0.041 0.000 1.380 69 H HN 0.096 nan 8.280 nan 0.000 0.548 70 R N 0.283 120.766 120.500 -0.028 0.000 2.152 70 R HA -0.039 4.301 4.340 0.000 0.000 0.232 70 R C 0.203 176.472 176.300 -0.051 0.000 1.117 70 R CA 0.549 56.647 56.100 -0.003 0.000 0.981 70 R CB -0.113 30.153 30.300 -0.056 0.000 0.870 70 R HN 0.258 nan 8.270 nan 0.000 0.451 71 L N 2.841 123.992 121.223 -0.120 0.000 2.375 71 L HA 0.253 4.593 4.340 0.000 0.000 0.271 71 L C -1.952 174.878 176.870 -0.066 0.000 1.107 71 L CA -2.323 52.446 54.840 -0.119 0.000 0.806 71 L CB 0.598 42.547 42.059 -0.183 0.000 1.146 71 L HN -0.121 nan 8.230 nan 0.000 0.447 72 P HA -0.033 nan 4.420 nan 0.000 0.269 72 P C 0.247 177.523 177.300 -0.041 0.000 1.209 72 P CA -0.123 62.960 63.100 -0.030 0.000 0.776 72 P CB 0.850 32.533 31.700 -0.028 0.000 0.876 73 E N 2.994 123.180 120.200 -0.023 0.000 2.136 73 E HA -0.305 4.045 4.350 0.000 0.000 0.208 73 E C 1.091 177.668 176.600 -0.038 0.000 1.035 73 E CA 2.564 58.948 56.400 -0.027 0.000 0.838 73 E CB -0.612 29.084 29.700 -0.008 0.000 0.748 73 E HN 0.550 nan 8.360 nan 0.000 0.459 74 D N -0.705 119.675 120.400 -0.033 0.000 2.350 74 D HA -0.159 4.481 4.640 0.000 0.000 0.216 74 D C 1.262 177.535 176.300 -0.045 0.000 0.968 74 D CA 0.736 54.716 54.000 -0.033 0.000 0.894 74 D CB -0.198 40.587 40.800 -0.025 0.000 0.909 74 D HN 0.244 nan 8.370 nan 0.000 0.520 75 Q N -0.394 119.370 119.800 -0.059 0.000 2.282 75 Q HA 0.229 4.569 4.340 0.000 0.000 0.206 75 Q C 1.481 177.422 176.000 -0.097 0.000 0.878 75 Q CA -0.046 55.712 55.803 -0.076 0.000 0.944 75 Q CB 0.601 29.289 28.738 -0.085 0.000 1.100 75 Q HN 0.416 nan 8.270 nan 0.000 0.509 76 R N -0.088 120.355 120.500 -0.094 0.000 2.112 76 R HA 0.133 4.473 4.340 0.000 0.000 0.216 76 R C 2.169 178.420 176.300 -0.081 0.000 1.080 76 R CA 0.861 56.894 56.100 -0.113 0.000 0.996 76 R CB -0.097 30.128 30.300 -0.126 0.000 0.902 76 R HN 0.110 nan 8.270 nan 0.000 0.449 77 A N 1.638 124.423 122.820 -0.058 0.000 1.948 77 A HA -0.208 4.112 4.320 0.000 0.000 0.220 77 A C 1.254 178.819 177.584 -0.032 0.000 1.177 77 A CA 1.918 53.932 52.037 -0.038 0.000 0.636 77 A CB -0.307 18.675 19.000 -0.029 0.000 0.815 77 A HN 0.178 nan 8.150 nan 0.000 0.449 78 D N -1.064 119.313 120.400 -0.040 0.000 2.340 78 D HA 0.093 4.733 4.640 0.000 0.000 0.220 78 D C 0.245 176.527 176.300 -0.029 0.000 1.039 78 D CA 0.280 54.261 54.000 -0.031 0.000 0.866 78 D CB 0.026 40.806 40.800 -0.034 0.000 0.913 78 D HN 0.270 nan 8.370 nan 0.000 0.523 79 M N 1.890 121.465 119.600 -0.041 0.000 2.264 79 M HA 0.291 4.771 4.480 0.000 0.000 0.352 79 M C -2.191 174.135 176.300 0.043 0.000 1.173 79 M CA -2.423 52.855 55.300 -0.036 0.000 1.075 79 M CB 0.761 33.285 32.600 -0.127 0.000 1.621 79 M HN -0.249 nan 8.290 nan 0.000 0.457 80 P HA 0.119 nan 4.420 nan 0.000 0.269 80 P C 0.091 177.573 177.300 0.303 0.000 1.209 80 P CA -0.022 63.182 63.100 0.174 0.000 0.776 80 P CB 0.427 32.244 31.700 0.194 0.000 0.876 81 A N 2.656 125.584 122.820 0.180 0.000 2.121 81 A HA 0.037 4.357 4.320 0.000 0.000 0.218 81 A C 1.062 178.669 177.584 0.037 0.000 1.154 81 A CA 1.681 53.810 52.037 0.154 0.000 0.679 81 A CB -0.801 18.236 19.000 0.062 0.000 0.795 81 A HN 0.771 nan 8.150 nan 0.000 0.458 82 T N -6.519 107.966 114.554 -0.115 0.000 2.853 82 T HA 0.511 4.861 4.350 0.000 0.000 0.311 82 T C -2.641 171.671 174.700 -0.645 0.000 1.307 82 T CA -0.707 61.007 62.100 -0.644 0.000 1.019 82 T CB 1.878 70.542 68.868 -0.340 0.000 1.264 82 T HN -0.094 nan 8.240 nan 0.000 0.497 83 P HA 0.191 nan 4.420 nan 0.000 0.227 83 P C 0.124 177.296 177.300 -0.214 0.000 1.161 83 P CA 0.508 63.302 63.100 -0.509 0.000 0.788 83 P CB 0.093 31.460 31.700 -0.556 0.000 0.822 84 T N 1.001 115.427 114.554 -0.214 0.000 3.105 84 T HA 0.289 4.639 4.350 0.000 0.000 0.321 84 T C -2.993 171.654 174.700 -0.089 0.000 1.135 84 T CA -1.171 60.876 62.100 -0.088 0.000 1.053 84 T CB 2.451 71.292 68.868 -0.045 0.000 1.133 84 T HN -0.142 nan 8.240 nan 0.000 0.463 85 P HA 0.212 nan 4.420 nan 0.000 0.225 85 P C -0.322 176.971 177.300 -0.012 0.000 1.768 85 P CA -0.263 62.819 63.100 -0.029 0.000 0.943 85 P CB -0.523 31.175 31.700 -0.003 0.000 1.936 86 M N 1.226 120.813 119.600 -0.023 0.000 2.217 86 M HA 0.235 4.715 4.480 0.000 0.000 0.354 86 M C 2.087 178.408 176.300 0.036 0.000 1.225 86 M CA -0.187 55.114 55.300 0.001 0.000 1.137 86 M CB 1.032 33.626 32.600 -0.009 0.000 1.576 86 M HN 0.064 nan 8.290 nan 0.000 0.461 87 M N 1.739 121.387 119.600 0.079 0.000 2.358 87 M HA -0.074 4.406 4.480 0.000 0.000 0.264 87 M C 1.449 177.931 176.300 0.303 0.000 1.064 87 M CA 1.769 57.186 55.300 0.195 0.000 1.093 87 M CB -0.493 32.212 32.600 0.174 0.000 1.401 87 M HN 0.754 nan 8.290 nan 0.000 0.440 88 I N 1.081 121.742 120.570 0.152 0.000 2.830 88 I HA -0.104 4.066 4.170 0.000 0.000 0.263 88 I C 1.186 177.247 176.117 -0.093 0.000 1.230 88 I CA 0.759 62.082 61.300 0.038 0.000 1.480 88 I CB 0.160 38.164 38.000 0.005 0.000 1.095 88 I HN 0.382 nan 8.210 nan 0.000 0.455 89 L N 0.426 121.636 121.223 -0.022 0.000 2.700 89 L HA 0.308 4.648 4.340 0.000 0.000 0.234 89 L C -0.002 176.870 176.870 0.003 0.000 1.156 89 L CA -0.095 54.715 54.840 -0.049 0.000 0.946 89 L CB -0.099 41.886 42.059 -0.123 0.000 1.216 89 L HN 0.161 nan 8.230 nan 0.000 0.493 90 M N -1.044 118.612 119.600 0.094 0.000 2.644 90 M HA 0.411 4.891 4.480 0.000 0.000 0.304 90 M C -1.154 175.271 176.300 0.210 0.000 1.215 90 M CA -0.704 54.685 55.300 0.148 0.000 0.871 90 M CB 2.492 35.197 32.600 0.174 0.000 1.740 90 M HN -0.174 nan 8.290 nan 0.000 0.464 91 D N 1.237 121.743 120.400 0.175 0.000 2.385 91 D HA 0.507 5.147 4.640 0.000 0.000 0.254 91 D C -2.403 173.992 176.300 0.157 0.000 1.053 91 D CA -1.294 52.800 54.000 0.157 0.000 0.992 91 D CB 0.759 41.646 40.800 0.145 0.000 1.145 91 D HN 0.157 nan 8.370 nan 0.000 0.523 92 P HA 0.076 nan 4.420 nan 0.000 0.268 92 P C -1.643 175.708 177.300 0.085 0.000 1.208 92 P CA -0.629 62.539 63.100 0.113 0.000 0.777 92 P CB 0.088 31.837 31.700 0.081 0.000 0.875 93 P HA -0.019 nan 4.420 nan 0.000 0.240 93 P C 0.457 177.788 177.300 0.051 0.000 1.190 93 P CA 0.839 63.971 63.100 0.052 0.000 0.781 93 P CB 0.282 32.002 31.700 0.033 0.000 0.931 94 D N -0.450 119.990 120.400 0.066 0.000 2.097 94 D HA -0.195 4.445 4.640 0.000 0.000 0.195 94 D C 1.928 178.264 176.300 0.061 0.000 0.989 94 D CA 1.068 55.101 54.000 0.055 0.000 0.827 94 D CB -0.858 39.978 40.800 0.060 0.000 0.966 94 D HN 0.363 nan 8.370 nan 0.000 0.456 95 H N 0.926 120.014 119.070 0.030 0.000 2.319 95 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 95 H C 1.509 176.830 175.328 -0.012 0.000 1.097 95 H CA 2.134 58.196 56.048 0.023 0.000 1.285 95 H CB 0.114 29.891 29.762 0.024 0.000 1.368 95 H HN 0.052 nan 8.280 nan 0.000 0.495 96 T N 1.001 115.501 114.554 -0.091 0.000 2.684 96 T HA -0.186 4.164 4.350 0.000 0.000 0.267 96 T C 2.144 176.755 174.700 -0.148 0.000 1.036 96 T CA 1.647 63.663 62.100 -0.140 0.000 1.148 96 T CB -0.287 68.571 68.868 -0.016 0.000 0.863 96 T HN 0.391 nan 8.240 nan 0.000 0.436 97 R N 0.724 121.174 120.500 -0.085 0.000 2.080 97 R HA -0.026 4.314 4.340 0.000 0.000 0.236 97 R C 2.399 178.650 176.300 -0.082 0.000 1.137 97 R CA 1.351 57.414 56.100 -0.062 0.000 0.943 97 R CB -0.465 29.817 30.300 -0.029 0.000 0.846 97 R HN 0.359 nan 8.270 nan 0.000 0.431 98 L N 0.061 121.223 121.223 -0.100 0.000 2.109 98 L HA -0.081 4.259 4.340 0.000 0.000 0.207 98 L C 2.784 179.577 176.870 -0.128 0.000 1.086 98 L CA 1.106 55.892 54.840 -0.089 0.000 0.760 98 L CB -0.352 41.673 42.059 -0.057 0.000 0.910 98 L HN 0.177 nan 8.230 nan 0.000 0.437 99 R N 0.931 121.276 120.500 -0.260 0.000 2.075 99 R HA -0.173 4.167 4.340 0.000 0.000 0.232 99 R C 2.227 178.448 176.300 -0.132 0.000 1.126 99 R CA 1.605 57.553 56.100 -0.253 0.000 0.963 99 R CB -0.313 29.684 30.300 -0.504 0.000 0.858 99 R HN 0.141 nan 8.270 nan 0.000 0.435 100 K N -0.211 120.115 120.400 -0.124 0.000 2.097 100 K HA -0.148 4.172 4.320 0.000 0.000 0.206 100 K C 1.871 178.453 176.600 -0.030 0.000 1.049 100 K CA 1.511 57.760 56.287 -0.062 0.000 0.933 100 K CB -0.221 32.246 32.500 -0.056 0.000 0.717 100 K HN 0.218 nan 8.250 nan 0.000 0.442 101 L N 0.519 121.723 121.223 -0.032 0.000 2.056 101 L HA -0.089 4.251 4.340 0.000 0.000 0.207 101 L C 1.970 178.853 176.870 0.021 0.000 1.078 101 L CA 1.357 56.192 54.840 -0.008 0.000 0.749 101 L CB -0.310 41.741 42.059 -0.014 0.000 0.901 101 L HN 0.013 nan 8.230 nan 0.000 0.433 102 V N -0.535 119.397 119.914 0.031 0.000 3.174 102 V HA 0.117 4.237 4.120 0.000 0.000 0.254 102 V C 2.302 178.504 176.094 0.179 0.000 1.120 102 V CA 1.026 63.390 62.300 0.107 0.000 1.114 102 V CB -0.154 31.718 31.823 0.082 0.000 0.756 102 V HN 0.583 nan 8.190 nan 0.000 0.467 103 G N 0.988 109.842 108.800 0.091 0.000 2.442 103 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 103 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 103 G C 1.550 176.521 174.900 0.119 0.000 1.141 103 G CA 0.870 46.032 45.100 0.103 0.000 0.763 103 G HN 0.544 nan 8.290 nan 0.000 0.554 104 R N 0.681 121.225 120.500 0.073 0.000 2.105 104 R HA -0.047 4.293 4.340 0.000 0.000 0.239 104 R C 2.422 178.737 176.300 0.025 0.000 1.135 104 R CA 1.535 57.658 56.100 0.039 0.000 0.967 104 R CB -0.753 29.556 30.300 0.016 0.000 0.861 104 R HN 0.302 nan 8.270 nan 0.000 0.442 105 S N 0.185 115.908 115.700 0.039 0.000 2.527 105 S HA 0.084 4.554 4.470 0.000 0.000 0.222 105 S C 0.693 175.112 174.600 -0.301 0.000 0.985 105 S CA 0.559 58.681 58.200 -0.131 0.000 0.921 105 S CB 0.062 63.153 63.200 -0.182 0.000 0.772 105 S HN 0.217 nan 8.310 nan 0.000 0.529 106 F N 1.913 121.854 119.950 -0.014 0.000 2.683 106 F HA 0.190 4.717 4.527 0.000 0.000 0.306 106 F C 1.285 177.079 175.800 -0.011 0.000 1.102 106 F CA -0.656 57.335 58.000 -0.015 0.000 1.244 106 F CB -0.341 38.649 39.000 -0.018 0.000 1.029 106 F HN -0.001 nan 8.300 nan 0.000 0.545 107 T N -2.238 112.376 114.554 0.099 0.000 2.856 107 T HA -0.047 4.303 4.350 0.000 0.000 0.329 107 T C 1.522 176.251 174.700 0.048 0.000 1.094 107 T CA 0.217 62.354 62.100 0.061 0.000 1.112 107 T CB 1.261 70.146 68.868 0.028 0.000 1.009 107 T HN 0.080 nan 8.240 nan 0.000 0.550 108 V N 2.354 122.293 119.914 0.042 0.000 2.343 108 V HA -0.151 3.969 4.120 0.000 0.000 0.247 108 V C 2.752 178.858 176.094 0.020 0.000 1.051 108 V CA 1.618 63.940 62.300 0.035 0.000 1.036 108 V CB -0.714 31.130 31.823 0.035 0.000 0.654 108 V HN 0.901 nan 8.190 nan 0.000 0.451 109 R N -0.493 120.014 120.500 0.011 0.000 2.092 109 R HA -0.135 4.205 4.340 0.000 0.000 0.231 109 R C 2.508 178.803 176.300 -0.009 0.000 1.119 109 R CA 1.634 57.735 56.100 0.002 0.000 0.970 109 R CB -0.476 29.825 30.300 0.000 0.000 0.864 109 R HN 0.408 nan 8.270 nan 0.000 0.440 110 R N 0.806 121.296 120.500 -0.018 0.000 2.081 110 R HA -0.042 4.298 4.340 0.000 0.000 0.235 110 R C 2.171 178.439 176.300 -0.052 0.000 1.131 110 R CA 1.510 57.584 56.100 -0.044 0.000 0.960 110 R CB -0.206 30.056 30.300 -0.064 0.000 0.856 110 R HN 0.059 nan 8.270 nan 0.000 0.436 111 M N 0.621 120.203 119.600 -0.031 0.000 2.117 111 M HA -0.093 4.387 4.480 0.000 0.000 0.262 111 M C 1.585 177.881 176.300 -0.006 0.000 1.065 111 M CA 1.429 56.719 55.300 -0.017 0.000 1.114 111 M CB -1.239 31.376 32.600 0.024 0.000 1.361 111 M HN 0.117 nan 8.290 nan 0.000 0.408 112 N N 0.941 119.642 118.700 0.002 0.000 2.137 112 N HA -0.177 4.563 4.740 0.000 0.000 0.190 112 N C 1.501 177.010 175.510 -0.002 0.000 1.017 112 N CA 1.214 54.267 53.050 0.006 0.000 0.859 112 N CB -0.363 38.129 38.487 0.010 0.000 1.002 112 N HN 0.523 nan 8.380 nan 0.000 0.428 113 E N 0.083 120.276 120.200 -0.012 0.000 2.333 113 E HA -0.064 4.286 4.350 0.000 0.000 0.198 113 E C 1.489 178.077 176.600 -0.020 0.000 1.007 113 E CA 0.346 56.736 56.400 -0.017 0.000 0.845 113 E CB -0.020 29.665 29.700 -0.026 0.000 0.766 113 E HN 0.369 nan 8.360 nan 0.000 0.507 114 L N 0.476 121.686 121.223 -0.022 0.000 2.509 114 L HA -0.035 4.305 4.340 0.000 0.000 0.222 114 L C 2.343 179.207 176.870 -0.010 0.000 1.123 114 L CA 0.290 55.115 54.840 -0.024 0.000 0.856 114 L CB -0.073 41.966 42.059 -0.033 0.000 0.985 114 L HN 0.151 nan 8.230 nan 0.000 0.456 115 E N 1.014 121.213 120.200 -0.002 0.000 2.085 115 E HA -0.227 4.123 4.350 0.000 0.000 0.194 115 E C -0.635 175.970 176.600 0.007 0.000 0.994 115 E CA 1.325 57.729 56.400 0.007 0.000 0.801 115 E CB -0.397 29.311 29.700 0.014 0.000 0.743 115 E HN 0.349 nan 8.360 nan 0.000 0.453 116 P HA -0.141 nan 4.420 nan 0.000 0.217 116 P C 1.090 178.392 177.300 0.004 0.000 1.150 116 P CA 1.267 64.371 63.100 0.006 0.000 0.832 116 P CB -0.007 31.695 31.700 0.003 0.000 0.787 117 R N 0.311 120.809 120.500 -0.003 0.000 2.073 117 R HA -0.004 4.336 4.340 0.000 0.000 0.229 117 R C 2.106 178.402 176.300 -0.007 0.000 1.120 117 R CA 1.401 57.497 56.100 -0.006 0.000 0.967 117 R CB -1.617 28.676 30.300 -0.012 0.000 0.862 117 R HN 0.117 nan 8.270 nan 0.000 0.436 118 I N 0.052 120.618 120.570 -0.008 0.000 2.208 118 I HA -0.298 3.872 4.170 0.000 0.000 0.245 118 I C 1.819 177.936 176.117 -0.001 0.000 1.097 118 I CA 1.910 63.204 61.300 -0.011 0.000 1.363 118 I CB -0.562 37.434 38.000 -0.007 0.000 1.051 118 I HN 0.205 nan 8.210 nan 0.000 0.413 119 T N 0.138 114.699 114.554 0.012 0.000 2.746 119 T HA -0.183 4.167 4.350 0.000 0.000 0.267 119 T C 1.755 176.471 174.700 0.026 0.000 1.039 119 T CA 1.410 63.525 62.100 0.025 0.000 1.142 119 T CB -0.258 68.627 68.868 0.027 0.000 0.866 119 T HN 0.434 nan 8.240 nan 0.000 0.444 120 E N 0.509 120.719 120.200 0.017 0.000 2.077 120 E HA -0.059 4.291 4.350 0.000 0.000 0.193 120 E C 2.212 178.823 176.600 0.019 0.000 0.989 120 E CA 0.898 57.308 56.400 0.017 0.000 0.800 120 E CB -0.283 29.423 29.700 0.010 0.000 0.746 120 E HN 0.485 nan 8.360 nan 0.000 0.452 121 I N 1.256 121.830 120.570 0.007 0.000 2.163 121 I HA -0.302 3.868 4.170 0.000 0.000 0.243 121 I C 2.611 178.737 176.117 0.016 0.000 1.085 121 I CA 1.141 62.441 61.300 -0.000 0.000 1.347 121 I CB -0.393 37.590 38.000 -0.028 0.000 1.044 121 I HN 0.085 nan 8.210 nan 0.000 0.408 122 A N 0.589 123.421 122.820 0.019 0.000 1.877 122 A HA -0.239 4.081 4.320 0.000 0.000 0.216 122 A C 1.970 179.643 177.584 0.148 0.000 1.186 122 A CA 2.112 54.196 52.037 0.078 0.000 0.620 122 A CB -0.680 18.367 19.000 0.077 0.000 0.822 122 A HN 0.349 nan 8.150 nan 0.000 0.443 123 D N -0.224 120.231 120.400 0.091 0.000 2.133 123 D HA -0.117 4.523 4.640 0.000 0.000 0.195 123 D C 2.054 178.391 176.300 0.061 0.000 0.997 123 D CA 1.611 55.654 54.000 0.072 0.000 0.840 123 D CB -0.799 40.029 40.800 0.047 0.000 0.947 123 D HN 0.445 nan 8.370 nan 0.000 0.452 124 G N 0.526 109.358 108.800 0.053 0.000 2.418 124 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 124 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 124 G C 1.820 176.755 174.900 0.059 0.000 1.158 124 G CA 0.355 45.481 45.100 0.044 0.000 0.771 124 G HN 0.251 nan 8.290 nan 0.000 0.545 125 L N -0.090 121.190 121.223 0.094 0.000 2.012 125 L HA -0.047 4.293 4.340 0.000 0.000 0.210 125 L C 2.921 179.860 176.870 0.114 0.000 1.073 125 L CA 0.699 55.623 54.840 0.139 0.000 0.748 125 L CB -0.415 41.790 42.059 0.243 0.000 0.891 125 L HN 0.176 nan 8.230 nan 0.000 0.431 126 L N -0.491 120.797 121.223 0.109 0.000 2.042 126 L HA -0.222 4.118 4.340 0.000 0.000 0.210 126 L C 2.796 179.658 176.870 -0.014 0.000 1.076 126 L CA 1.257 56.097 54.840 -0.001 0.000 0.749 126 L CB -0.723 41.335 42.059 -0.001 0.000 0.893 126 L HN 0.266 nan 8.230 nan 0.000 0.432 127 A N -0.251 122.576 122.820 0.011 0.000 2.067 127 A HA -0.052 4.268 4.320 0.000 0.000 0.219 127 A C 2.191 179.775 177.584 -0.001 0.000 1.158 127 A CA 1.550 53.589 52.037 0.002 0.000 0.661 127 A CB -0.742 18.265 19.000 0.010 0.000 0.801 127 A HN 0.462 nan 8.150 nan 0.000 0.452 128 G N -1.268 107.536 108.800 0.007 0.000 3.020 128 G HA2 0.385 4.345 3.960 0.000 0.000 0.217 128 G HA3 0.385 4.345 3.960 0.000 0.000 0.217 128 G C 0.396 175.294 174.900 -0.003 0.000 1.144 128 G CA -0.342 44.761 45.100 0.005 0.000 0.760 128 G HN 0.348 nan 8.290 nan 0.000 0.548 129 L N 2.686 123.900 121.223 -0.016 0.000 2.367 129 L HA 0.273 4.613 4.340 0.000 0.000 0.275 129 L C -1.524 175.321 176.870 -0.043 0.000 1.129 129 L CA -1.751 53.068 54.840 -0.035 0.000 0.839 129 L CB 1.071 43.086 42.059 -0.074 0.000 1.133 129 L HN 0.015 nan 8.230 nan 0.000 0.453 130 P HA 0.046 nan 4.420 nan 0.000 0.271 130 P C 0.309 177.582 177.300 -0.044 0.000 1.233 130 P CA -0.274 62.805 63.100 -0.036 0.000 0.789 130 P CB 0.642 32.323 31.700 -0.031 0.000 0.951 131 T N -1.084 113.448 114.554 -0.036 0.000 2.812 131 T HA -0.040 4.310 4.350 0.000 0.000 0.264 131 T C 0.467 175.144 174.700 -0.039 0.000 1.042 131 T CA 1.399 63.477 62.100 -0.037 0.000 1.140 131 T CB -0.472 68.379 68.868 -0.028 0.000 0.870 131 T HN 0.688 nan 8.240 nan 0.000 0.445 132 D N -0.997 119.383 120.400 -0.035 0.000 2.570 132 D HA 0.533 5.173 4.640 0.000 0.000 0.244 132 D C 0.087 176.368 176.300 -0.032 0.000 1.178 132 D CA -0.279 53.701 54.000 -0.033 0.000 0.881 132 D CB 0.917 41.702 40.800 -0.026 0.000 1.453 132 D HN 0.342 nan 8.370 nan 0.000 0.447 133 G N -0.187 108.594 108.800 -0.031 0.000 2.746 133 G HA2 0.075 4.035 3.960 0.000 0.000 0.685 133 G HA3 0.075 4.035 3.960 0.000 0.000 0.685 133 G C -2.802 172.077 174.900 -0.034 0.000 1.350 133 G CA -0.642 44.440 45.100 -0.029 0.000 0.837 133 G HN 0.720 nan 8.290 nan 0.000 0.564 134 P HA 0.501 nan 4.420 nan 0.000 0.276 134 P C 0.118 177.396 177.300 -0.037 0.000 1.230 134 P CA 0.145 63.224 63.100 -0.035 0.000 0.776 134 P CB 1.476 33.158 31.700 -0.030 0.000 0.888 135 V N -0.274 119.614 119.914 -0.043 0.000 2.823 135 V HA 0.523 4.643 4.120 0.000 0.000 0.312 135 V C -0.662 175.410 176.094 -0.037 0.000 1.072 135 V CA -1.064 61.212 62.300 -0.039 0.000 0.937 135 V CB 2.011 33.808 31.823 -0.044 0.000 1.013 135 V HN 0.373 nan 8.190 nan 0.000 0.430 136 D N 3.134 123.517 120.400 -0.029 0.000 2.365 136 D HA 0.197 4.837 4.640 0.000 0.000 0.237 136 D C 0.681 176.979 176.300 -0.003 0.000 1.190 136 D CA -0.216 53.768 54.000 -0.027 0.000 0.867 136 D CB 1.317 42.095 40.800 -0.037 0.000 1.050 136 D HN 0.632 nan 8.370 nan 0.000 0.491 137 L N 4.598 125.820 121.223 -0.002 0.000 2.265 137 L HA -0.130 4.210 4.340 0.000 0.000 0.215 137 L C 1.731 178.664 176.870 0.105 0.000 1.117 137 L CA 1.350 56.214 54.840 0.040 0.000 0.782 137 L CB -0.273 41.788 42.059 0.004 0.000 0.914 137 L HN 0.525 nan 8.230 nan 0.000 0.441 138 M N -0.965 118.669 119.600 0.057 0.000 2.074 138 M HA -0.175 4.305 4.480 0.000 0.000 0.259 138 M C 2.423 178.785 176.300 0.104 0.000 1.079 138 M CA 1.609 56.952 55.300 0.073 0.000 1.119 138 M CB -1.384 31.224 32.600 0.013 0.000 1.297 138 M HN 0.196 nan 8.290 nan 0.000 0.416 139 R N 0.264 120.774 120.500 0.017 0.000 2.105 139 R HA -0.141 4.199 4.340 0.000 0.000 0.239 139 R C 1.628 177.991 176.300 0.105 0.000 1.135 139 R CA 1.248 57.337 56.100 -0.018 0.000 0.967 139 R CB 0.122 30.357 30.300 -0.109 0.000 0.861 139 R HN 0.362 nan 8.270 nan 0.000 0.442 140 E N -1.686 118.576 120.200 0.104 0.000 2.474 140 E HA -0.084 4.266 4.350 0.000 0.000 0.194 140 E C 0.291 177.028 176.600 0.228 0.000 1.041 140 E CA 0.596 57.073 56.400 0.128 0.000 0.874 140 E CB 0.500 30.245 29.700 0.076 0.000 0.914 140 E HN 0.471 nan 8.360 nan 0.000 0.498 141 Y N -0.817 119.516 120.300 0.055 0.000 3.299 141 Y HA 0.251 4.801 4.550 -0.000 0.000 0.195 141 Y C 2.047 177.980 175.900 0.054 0.000 0.972 141 Y CA 0.725 58.848 58.100 0.037 0.000 1.633 141 Y CB -0.225 38.238 38.460 0.004 0.000 1.465 141 Y HN -0.076 nan 8.280 nan 0.000 0.367 142 A N 0.495 123.378 122.820 0.104 0.000 1.933 142 A HA -0.176 4.144 4.320 0.000 0.000 0.218 142 A C 1.892 179.492 177.584 0.027 0.000 1.175 142 A CA 1.834 53.883 52.037 0.020 0.000 0.628 142 A CB -1.229 17.840 19.000 0.114 0.000 0.814 142 A HN 0.653 nan 8.150 nan 0.000 0.444 143 F N 0.292 120.216 119.950 -0.043 0.000 2.163 143 F HA -0.119 4.408 4.527 0.000 0.000 0.297 143 F C 2.442 178.192 175.800 -0.083 0.000 1.094 143 F CA 1.859 59.832 58.000 -0.045 0.000 1.290 143 F CB -0.105 38.884 39.000 -0.017 0.000 1.017 143 F HN 0.168 nan 8.300 nan 0.000 0.483 144 Q N 0.537 120.315 119.800 -0.037 0.000 2.167 144 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 144 Q C 2.476 178.342 176.000 -0.223 0.000 0.970 144 Q CA 1.609 57.336 55.803 -0.126 0.000 0.855 144 Q CB -0.367 28.383 28.738 0.021 0.000 0.911 144 Q HN 0.528 nan 8.270 nan 0.000 0.438 145 I N 1.559 121.981 120.570 -0.246 0.000 2.113 145 I HA -0.214 3.956 4.170 0.000 0.000 0.238 145 I C -0.633 175.360 176.117 -0.207 0.000 1.070 145 I CA 1.205 62.365 61.300 -0.234 0.000 1.332 145 I CB -1.367 36.452 38.000 -0.302 0.000 1.044 145 I HN 0.128 nan 8.210 nan 0.000 0.402 146 P HA -0.067 nan 4.420 nan 0.000 0.221 146 P C 1.865 178.994 177.300 -0.286 0.000 1.150 146 P CA 1.173 64.152 63.100 -0.201 0.000 0.800 146 P CB 0.010 31.611 31.700 -0.167 0.000 0.787 147 V N 0.269 119.907 119.914 -0.459 0.000 2.379 147 V HA -0.196 3.924 4.120 0.000 0.000 0.245 147 V C 2.965 178.897 176.094 -0.271 0.000 1.044 147 V CA 1.742 63.703 62.300 -0.564 0.000 1.036 147 V CB -1.241 30.018 31.823 -0.940 0.000 0.664 147 V HN 0.111 nan 8.190 nan 0.000 0.453 148 Q N -0.166 119.512 119.800 -0.202 0.000 2.084 148 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 148 Q C 2.222 178.179 176.000 -0.071 0.000 0.978 148 Q CA 2.227 57.972 55.803 -0.097 0.000 0.844 148 Q CB -0.121 28.572 28.738 -0.076 0.000 0.898 148 Q HN 0.504 nan 8.270 nan 0.000 0.426 149 V N 0.578 120.439 119.914 -0.088 0.000 2.287 149 V HA -0.277 3.843 4.120 0.000 0.000 0.248 149 V C 2.216 178.288 176.094 -0.036 0.000 1.053 149 V CA 1.744 64.011 62.300 -0.055 0.000 1.027 149 V CB -0.531 31.262 31.823 -0.051 0.000 0.646 149 V HN 0.423 nan 8.190 nan 0.000 0.447 150 I N -0.571 119.969 120.570 -0.049 0.000 2.315 150 I HA -0.212 3.958 4.170 0.000 0.000 0.248 150 I C 2.390 178.510 176.117 0.005 0.000 1.117 150 I CA 1.461 62.755 61.300 -0.009 0.000 1.404 150 I CB -0.387 37.605 38.000 -0.014 0.000 1.071 150 I HN 0.332 nan 8.210 nan 0.000 0.419 151 C N 0.273 119.578 119.300 0.009 0.000 2.429 151 C HA -0.155 4.305 4.460 0.000 0.000 0.277 151 C C 2.598 177.610 174.990 0.036 0.000 1.262 151 C CA 1.052 60.103 59.018 0.055 0.000 1.733 151 C CB -1.182 26.623 27.740 0.109 0.000 2.010 151 C HN 0.520 nan 8.230 nan 0.000 0.483 152 E N 0.059 120.267 120.200 0.014 0.000 2.072 152 E HA -0.166 4.184 4.350 0.000 0.000 0.190 152 E C 2.003 178.598 176.600 -0.008 0.000 0.982 152 E CA 0.746 57.149 56.400 0.005 0.000 0.803 152 E CB -0.240 29.456 29.700 -0.006 0.000 0.755 152 E HN 0.436 nan 8.360 nan 0.000 0.453 153 L N 0.857 122.071 121.223 -0.016 0.000 2.056 153 L HA -0.141 4.199 4.340 0.000 0.000 0.207 153 L C 1.991 178.849 176.870 -0.019 0.000 1.078 153 L CA 1.586 56.404 54.840 -0.036 0.000 0.749 153 L CB -0.176 41.857 42.059 -0.042 0.000 0.901 153 L HN 0.109 nan 8.230 nan 0.000 0.433 154 L N -0.914 120.314 121.223 0.008 0.000 2.270 154 L HA 0.198 4.538 4.340 0.000 0.000 0.210 154 L C 1.230 178.103 176.870 0.005 0.000 1.104 154 L CA 0.582 55.429 54.840 0.012 0.000 0.804 154 L CB -0.711 41.356 42.059 0.013 0.000 0.937 154 L HN 0.501 nan 8.230 nan 0.000 0.450 155 G N 1.431 110.239 108.800 0.014 0.000 2.370 155 G HA2 -0.226 3.734 3.960 0.000 0.000 0.268 155 G HA3 -0.226 3.734 3.960 0.000 0.000 0.268 155 G C -0.312 174.618 174.900 0.050 0.000 1.122 155 G CA -0.416 44.700 45.100 0.026 0.000 0.963 155 G HN 0.166 nan 8.290 nan 0.000 0.500 156 L N 0.907 122.175 121.223 0.075 0.000 2.264 156 L HA 0.423 4.763 4.340 0.000 0.000 0.289 156 L C -1.656 175.366 176.870 0.253 0.000 1.044 156 L CA -2.273 52.654 54.840 0.145 0.000 0.807 156 L CB 1.284 43.359 42.059 0.028 0.000 1.192 156 L HN -0.024 nan 8.230 nan 0.000 0.425 157 P HA -0.010 nan 4.420 nan 0.000 0.264 157 P C 0.504 177.945 177.300 0.235 0.000 1.193 157 P CA -0.020 63.219 63.100 0.233 0.000 0.763 157 P CB 1.020 32.860 31.700 0.234 0.000 0.810 158 A N 4.437 127.340 122.820 0.139 0.000 1.948 158 A HA -0.229 4.091 4.320 0.000 0.000 0.220 158 A C 1.848 179.443 177.584 0.019 0.000 1.177 158 A CA 1.738 53.823 52.037 0.081 0.000 0.636 158 A CB -0.863 18.167 19.000 0.051 0.000 0.815 158 A HN 0.690 nan 8.150 nan 0.000 0.449 159 E N -0.236 119.983 120.200 0.031 0.000 2.347 159 E HA -0.159 4.191 4.350 0.000 0.000 0.196 159 E C 0.075 176.626 176.600 -0.082 0.000 1.008 159 E CA 1.223 57.615 56.400 -0.014 0.000 0.852 159 E CB -0.368 29.343 29.700 0.019 0.000 0.783 159 E HN 0.591 nan 8.360 nan 0.000 0.505 160 D N 0.925 121.272 120.400 -0.088 0.000 2.349 160 D HA 0.092 4.732 4.640 0.000 0.000 0.214 160 D C 1.605 177.330 176.300 -0.957 0.000 1.063 160 D CA -0.125 53.701 54.000 -0.290 0.000 0.847 160 D CB 0.060 40.870 40.800 0.017 0.000 0.933 160 D HN 0.196 nan 8.370 nan 0.000 0.513 161 R N 0.756 120.744 120.500 -0.853 0.000 2.105 161 R HA -0.114 4.226 4.340 0.000 0.000 0.239 161 R C 1.238 177.011 176.300 -0.879 0.000 1.135 161 R CA 1.075 56.482 56.100 -1.154 0.000 0.967 161 R CB 0.085 30.183 30.300 -0.338 0.000 0.861 161 R HN 0.057 nan 8.270 nan 0.000 0.442 162 D N 0.180 120.249 120.400 -0.553 0.000 2.183 162 D HA -0.097 4.543 4.640 0.000 0.000 0.203 162 D C 1.353 177.313 176.300 -0.566 0.000 0.969 162 D CA 0.896 54.651 54.000 -0.409 0.000 0.842 162 D CB -0.190 40.448 40.800 -0.271 0.000 0.957 162 D HN 0.128 nan 8.370 nan 0.000 0.484 163 D N 0.407 120.362 120.400 -0.742 0.000 2.077 163 D HA -0.137 4.503 4.640 0.000 0.000 0.193 163 D C 2.066 177.469 176.300 -1.495 0.000 0.989 163 D CA 0.878 54.239 54.000 -1.066 0.000 0.831 163 D CB -0.389 39.848 40.800 -0.937 0.000 0.979 163 D HN 0.342 nan 8.370 nan 0.000 0.449 164 F N 1.505 120.833 119.950 -1.036 0.000 2.325 164 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 164 F C 2.362 177.882 175.800 -0.466 0.000 1.090 164 F CA 0.947 58.516 58.000 -0.718 0.000 1.392 164 F CB -1.329 37.458 39.000 -0.355 0.000 1.053 164 F HN -0.102 nan 8.300 nan 0.000 0.521 165 S N 1.232 116.790 115.700 -0.238 0.000 2.368 165 S HA -0.128 4.342 4.470 0.000 0.000 0.225 165 S C 2.237 176.779 174.600 -0.095 0.000 1.030 165 S CA 0.893 59.070 58.200 -0.038 0.000 0.999 165 S CB -1.181 62.186 63.200 0.278 0.000 0.844 165 S HN 0.522 nan 8.310 nan 0.000 0.459 166 A N 1.318 123.971 122.820 -0.278 0.000 1.898 166 A HA 0.018 4.338 4.320 0.000 0.000 0.216 166 A C 2.092 179.642 177.584 -0.058 0.000 1.181 166 A CA 1.313 53.223 52.037 -0.212 0.000 0.620 166 A CB -1.166 17.653 19.000 -0.301 0.000 0.819 166 A HN 0.774 nan 8.150 nan 0.000 0.442 167 W N 0.070 121.364 121.300 -0.010 0.000 2.363 167 W HA -0.082 4.578 4.660 0.000 0.000 0.296 167 W C 2.908 179.430 176.519 0.005 0.000 1.212 167 W CA 0.970 58.317 57.345 0.003 0.000 1.260 167 W CB -1.531 27.938 29.460 0.015 0.000 1.131 167 W HN 0.471 nan 8.180 nan 0.000 0.530 168 S N 0.810 116.622 115.700 0.188 0.000 2.368 168 S HA -0.176 4.294 4.470 0.000 0.000 0.224 168 S C 2.231 176.896 174.600 0.108 0.000 1.029 168 S CA 2.330 60.595 58.200 0.107 0.000 0.988 168 S CB -0.655 62.526 63.200 -0.032 0.000 0.838 168 S HN 0.216 nan 8.310 nan 0.000 0.462 169 S N 0.827 116.586 115.700 0.099 0.000 2.402 169 S HA -0.039 4.431 4.470 0.000 0.000 0.229 169 S C 1.839 176.481 174.600 0.070 0.000 1.021 169 S CA 1.215 59.468 58.200 0.087 0.000 0.974 169 S CB -0.935 62.301 63.200 0.060 0.000 0.800 169 S HN 0.368 nan 8.310 nan 0.000 0.484 170 V N 2.232 122.196 119.914 0.083 0.000 2.332 170 V HA -0.130 3.990 4.120 0.000 0.000 0.248 170 V C 2.561 178.700 176.094 0.074 0.000 1.055 170 V CA 1.837 64.185 62.300 0.079 0.000 1.038 170 V CB -0.873 31.018 31.823 0.114 0.000 0.651 170 V HN 0.484 nan 8.190 nan 0.000 0.450 171 L N -0.780 120.497 121.223 0.089 0.000 2.141 171 L HA -0.110 4.230 4.340 0.000 0.000 0.209 171 L C 2.291 179.200 176.870 0.066 0.000 1.094 171 L CA 0.986 55.871 54.840 0.075 0.000 0.763 171 L CB -0.400 41.709 42.059 0.082 0.000 0.908 171 L HN 0.199 nan 8.230 nan 0.000 0.437 172 V N -1.760 118.198 119.914 0.072 0.000 2.992 172 V HA -0.004 4.116 4.120 0.000 0.000 0.250 172 V C 0.744 176.874 176.094 0.060 0.000 1.090 172 V CA 0.547 62.891 62.300 0.074 0.000 1.101 172 V CB -0.071 31.807 31.823 0.092 0.000 0.743 172 V HN 0.273 nan 8.190 nan 0.000 0.468 173 D N 0.481 120.905 120.400 0.040 0.000 2.398 173 D HA 0.122 4.763 4.640 0.000 0.000 0.247 173 D C -0.145 176.156 176.300 0.002 0.000 1.227 173 D CA -0.125 53.876 54.000 0.003 0.000 0.980 173 D CB 0.464 41.252 40.800 -0.019 0.000 1.106 173 D HN 0.075 nan 8.370 nan 0.000 0.493 174 D N -0.066 120.313 120.400 -0.034 0.000 2.994 174 D HA 0.098 4.738 4.640 0.000 0.000 0.240 174 D C -0.290 176.011 176.300 0.000 0.000 1.195 174 D CA 0.047 54.045 54.000 -0.004 0.000 0.957 174 D CB -0.394 40.409 40.800 0.006 0.000 1.105 174 D HN 0.028 nan 8.370 nan 0.000 0.477 175 S N 1.848 117.554 115.700 0.009 0.000 2.585 175 S HA 0.235 4.705 4.470 0.000 0.000 0.273 175 S C -2.028 172.587 174.600 0.025 0.000 1.339 175 S CA -1.120 57.090 58.200 0.017 0.000 1.028 175 S CB 0.505 63.721 63.200 0.027 0.000 0.906 175 S HN 0.248 nan 8.310 nan 0.000 0.528 176 P HA 0.053 nan 4.420 nan 0.000 0.264 176 P C 0.347 177.665 177.300 0.030 0.000 1.183 176 P CA 0.017 63.133 63.100 0.027 0.000 0.763 176 P CB 0.292 32.006 31.700 0.024 0.000 0.807 177 A N 3.047 125.886 122.820 0.032 0.000 2.139 177 A HA -0.224 4.096 4.320 0.000 0.000 0.221 177 A C 1.718 179.320 177.584 0.031 0.000 1.159 177 A CA 1.787 53.845 52.037 0.036 0.000 0.662 177 A CB -0.855 18.169 19.000 0.041 0.000 0.796 177 A HN 0.443 nan 8.150 nan 0.000 0.463 178 D N 0.023 120.438 120.400 0.026 0.000 2.149 178 D HA -0.064 4.576 4.640 0.000 0.000 0.201 178 D C 1.147 177.460 176.300 0.021 0.000 0.972 178 D CA 1.324 55.337 54.000 0.021 0.000 0.835 178 D CB -0.281 40.529 40.800 0.018 0.000 0.966 178 D HN 0.446 nan 8.370 nan 0.000 0.476 179 D N 0.014 120.431 120.400 0.028 0.000 2.234 179 D HA -0.028 4.612 4.640 0.000 0.000 0.205 179 D C 1.816 178.140 176.300 0.040 0.000 0.962 179 D CA 0.618 54.639 54.000 0.035 0.000 0.855 179 D CB 0.066 40.889 40.800 0.040 0.000 0.951 179 D HN 0.162 nan 8.370 nan 0.000 0.500 180 K N 0.379 120.801 120.400 0.036 0.000 2.031 180 K HA -0.052 4.268 4.320 0.000 0.000 0.205 180 K C 1.873 178.487 176.600 0.023 0.000 1.049 180 K CA 0.529 56.839 56.287 0.038 0.000 0.939 180 K CB -0.099 32.425 32.500 0.041 0.000 0.717 180 K HN 0.068 nan 8.250 nan 0.000 0.438 181 N N 1.244 119.955 118.700 0.017 0.000 2.120 181 N HA -0.149 4.591 4.740 0.000 0.000 0.188 181 N C 1.671 177.167 175.510 -0.024 0.000 1.024 181 N CA 1.371 54.422 53.050 0.002 0.000 0.852 181 N CB 0.068 38.560 38.487 0.009 0.000 1.003 181 N HN 0.144 nan 8.380 nan 0.000 0.424 182 A N 0.552 123.360 122.820 -0.021 0.000 1.968 182 A HA 0.139 4.459 4.320 0.000 0.000 0.217 182 A C 2.350 179.874 177.584 -0.099 0.000 1.169 182 A CA 1.486 53.495 52.037 -0.047 0.000 0.638 182 A CB -0.585 18.405 19.000 -0.017 0.000 0.812 182 A HN 0.432 nan 8.150 nan 0.000 0.446 183 A N -0.732 122.057 122.820 -0.051 0.000 1.873 183 A HA -0.059 4.261 4.320 0.000 0.000 0.215 183 A C 2.248 179.749 177.584 -0.138 0.000 1.186 183 A CA 1.641 53.641 52.037 -0.061 0.000 0.616 183 A CB -0.509 18.550 19.000 0.098 0.000 0.823 183 A HN 0.494 nan 8.150 nan 0.000 0.442 184 M N -0.349 119.215 119.600 -0.059 0.000 2.117 184 M HA -0.133 4.347 4.480 0.000 0.000 0.262 184 M C 2.156 178.407 176.300 -0.083 0.000 1.065 184 M CA 1.689 56.964 55.300 -0.042 0.000 1.114 184 M CB -0.537 32.057 32.600 -0.010 0.000 1.361 184 M HN 0.497 nan 8.290 nan 0.000 0.408 185 G N 0.452 109.179 108.800 -0.122 0.000 2.446 185 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 185 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 185 G C 1.581 176.356 174.900 -0.208 0.000 1.168 185 G CA 0.890 45.906 45.100 -0.140 0.000 0.771 185 G HN 0.442 nan 8.290 nan 0.000 0.551 186 K N -0.333 119.813 120.400 -0.423 0.000 2.103 186 K HA 0.183 4.503 4.320 0.000 0.000 0.204 186 K C 2.459 178.507 176.600 -0.920 0.000 1.052 186 K CA 0.356 56.179 56.287 -0.775 0.000 0.945 186 K CB -0.248 31.485 32.500 -1.278 0.000 0.722 186 K HN 0.245 nan 8.250 nan 0.000 0.443 187 L N 0.829 121.643 121.223 -0.682 0.000 2.027 187 L HA -0.217 4.123 4.340 0.000 0.000 0.206 187 L C 2.814 179.695 176.870 0.017 0.000 1.074 187 L CA 1.369 56.108 54.840 -0.168 0.000 0.745 187 L CB -0.421 41.679 42.059 0.068 0.000 0.898 187 L HN 0.404 nan 8.230 nan 0.000 0.433 188 H N -0.210 118.806 119.070 -0.091 0.000 2.319 188 H HA -0.164 4.392 4.556 0.000 0.000 0.299 188 H C 1.863 177.166 175.328 -0.041 0.000 1.092 188 H CA 1.950 57.969 56.048 -0.048 0.000 1.302 188 H CB -0.155 29.571 29.762 -0.060 0.000 1.373 188 H HN 0.394 nan 8.280 nan 0.000 0.497 189 G N -0.432 108.450 108.800 0.136 0.000 2.421 189 G HA2 -0.330 3.630 3.960 0.000 0.000 0.216 189 G HA3 -0.330 3.630 3.960 0.000 0.000 0.216 189 G C 1.779 176.709 174.900 0.050 0.000 1.171 189 G CA 0.801 45.955 45.100 0.090 0.000 0.775 189 G HN 0.552 nan 8.290 nan 0.000 0.543 190 Y N 1.170 121.454 120.300 -0.028 0.000 2.114 190 Y HA -0.128 4.422 4.550 -0.000 0.000 0.282 190 Y C 2.512 178.451 175.900 0.065 0.000 1.165 190 Y CA 1.714 59.869 58.100 0.092 0.000 1.148 190 Y CB -0.294 38.340 38.460 0.290 0.000 0.972 190 Y HN 0.120 nan 8.280 nan 0.000 0.504 191 L N -1.189 119.996 121.223 -0.062 0.000 2.156 191 L HA -0.160 4.180 4.340 0.000 0.000 0.208 191 L C 2.799 179.528 176.870 -0.234 0.000 1.095 191 L CA 1.302 56.031 54.840 -0.186 0.000 0.770 191 L CB -0.722 41.302 42.059 -0.058 0.000 0.914 191 L HN 0.212 nan 8.230 nan 0.000 0.439 192 S N -0.096 115.470 115.700 -0.223 0.000 2.356 192 S HA -0.211 4.259 4.470 0.000 0.000 0.223 192 S C 1.633 176.152 174.600 -0.135 0.000 1.032 192 S CA 1.687 59.775 58.200 -0.187 0.000 1.005 192 S CB -0.158 62.950 63.200 -0.153 0.000 0.867 192 S HN 0.392 nan 8.310 nan 0.000 0.449 193 D N 1.245 121.566 120.400 -0.131 0.000 2.123 193 D HA -0.070 4.570 4.640 0.000 0.000 0.196 193 D C 1.950 178.150 176.300 -0.167 0.000 0.992 193 D CA 0.665 54.595 54.000 -0.116 0.000 0.833 193 D CB -0.513 40.237 40.800 -0.084 0.000 0.954 193 D HN 0.315 nan 8.370 nan 0.000 0.455 194 L N 0.389 121.432 121.223 -0.301 0.000 2.046 194 L HA -0.149 4.191 4.340 0.000 0.000 0.208 194 L C 2.293 179.067 176.870 -0.159 0.000 1.077 194 L CA 0.968 55.635 54.840 -0.289 0.000 0.747 194 L CB -0.236 41.546 42.059 -0.463 0.000 0.896 194 L HN 0.090 nan 8.230 nan 0.000 0.432 195 L N -0.631 120.503 121.223 -0.147 0.000 2.083 195 L HA -0.218 4.122 4.340 0.000 0.000 0.209 195 L C 2.679 179.507 176.870 -0.069 0.000 1.083 195 L CA 0.999 55.782 54.840 -0.095 0.000 0.752 195 L CB -0.583 41.420 42.059 -0.093 0.000 0.899 195 L HN 0.272 nan 8.230 nan 0.000 0.433 196 E N 0.375 120.533 120.200 -0.070 0.000 2.085 196 E HA -0.220 4.130 4.350 0.000 0.000 0.194 196 E C 2.320 178.897 176.600 -0.038 0.000 0.994 196 E CA 1.281 57.654 56.400 -0.046 0.000 0.801 196 E CB -0.139 29.537 29.700 -0.039 0.000 0.743 196 E HN 0.496 nan 8.360 nan 0.000 0.453 197 R N 0.584 121.056 120.500 -0.046 0.000 2.092 197 R HA -0.035 4.305 4.340 0.000 0.000 0.231 197 R C 2.390 178.675 176.300 -0.025 0.000 1.119 197 R CA 0.852 56.934 56.100 -0.031 0.000 0.970 197 R CB -0.119 30.163 30.300 -0.030 0.000 0.864 197 R HN 0.072 nan 8.270 nan 0.000 0.440 198 K N 0.395 120.774 120.400 -0.034 0.000 2.147 198 K HA -0.147 4.173 4.320 0.000 0.000 0.205 198 K C 2.149 178.737 176.600 -0.020 0.000 1.049 198 K CA 0.972 57.244 56.287 -0.025 0.000 0.936 198 K CB -0.092 32.389 32.500 -0.031 0.000 0.722 198 K HN 0.074 nan 8.250 nan 0.000 0.446 199 R N 0.527 121.014 120.500 -0.023 0.000 2.091 199 R HA -0.130 4.210 4.340 0.000 0.000 0.238 199 R C 1.805 178.098 176.300 -0.012 0.000 1.136 199 R CA 1.906 57.996 56.100 -0.017 0.000 0.959 199 R CB -0.149 30.140 30.300 -0.019 0.000 0.856 199 R HN 0.121 nan 8.270 nan 0.000 0.437 200 T N 0.141 114.688 114.554 -0.012 0.000 2.812 200 T HA -0.055 4.295 4.350 0.000 0.000 0.264 200 T C 0.129 174.826 174.700 -0.005 0.000 1.042 200 T CA 1.172 63.268 62.100 -0.007 0.000 1.140 200 T CB 0.050 68.914 68.868 -0.006 0.000 0.870 200 T HN 0.343 nan 8.240 nan 0.000 0.445 201 E N 1.409 121.605 120.200 -0.006 0.000 2.795 201 E HA 0.263 4.613 4.350 0.000 0.000 0.226 201 E C -2.813 173.785 176.600 -0.004 0.000 1.088 201 E CA -1.785 54.614 56.400 -0.003 0.000 0.812 201 E CB 1.562 31.262 29.700 0.001 0.000 1.328 201 E HN 0.250 nan 8.360 nan 0.000 0.410 202 P HA 0.010 nan 4.420 nan 0.000 0.271 202 P C -0.796 176.501 177.300 -0.005 0.000 1.218 202 P CA -0.084 63.012 63.100 -0.007 0.000 0.780 202 P CB 0.767 32.462 31.700 -0.008 0.000 0.901 203 D N -0.306 120.090 120.400 -0.005 0.000 2.666 203 D HA 0.284 4.924 4.640 0.000 0.000 0.252 203 D C -0.198 176.097 176.300 -0.009 0.000 1.143 203 D CA -0.411 53.586 54.000 -0.004 0.000 1.096 203 D CB 0.036 40.836 40.800 -0.000 0.000 1.260 203 D HN 0.072 nan 8.370 nan 0.000 0.633 204 D N -1.062 119.332 120.400 -0.010 0.000 2.369 204 D HA 0.338 4.978 4.640 0.000 0.000 0.211 204 D C 0.249 176.536 176.300 -0.021 0.000 1.077 204 D CA -0.112 53.879 54.000 -0.016 0.000 0.842 204 D CB 0.296 41.087 40.800 -0.016 0.000 0.947 204 D HN 0.498 nan 8.370 nan 0.000 0.509 205 A N 0.543 123.352 122.820 -0.018 0.000 2.246 205 A HA 0.260 4.580 4.320 0.000 0.000 0.291 205 A C 1.372 178.941 177.584 -0.024 0.000 1.103 205 A CA -0.490 51.533 52.037 -0.023 0.000 0.844 205 A CB 0.486 19.478 19.000 -0.014 0.000 1.136 205 A HN 0.118 nan 8.150 nan 0.000 0.500 206 L N -0.273 120.933 121.223 -0.028 0.000 2.042 206 L HA -0.152 4.188 4.340 0.000 0.000 0.210 206 L C 2.215 179.084 176.870 -0.002 0.000 1.076 206 L CA 1.915 56.744 54.840 -0.018 0.000 0.749 206 L CB -0.823 41.230 42.059 -0.010 0.000 0.893 206 L HN 0.802 nan 8.230 nan 0.000 0.432 207 L N -0.932 120.290 121.223 -0.002 0.000 2.042 207 L HA -0.248 4.092 4.340 0.000 0.000 0.210 207 L C 2.652 179.514 176.870 -0.014 0.000 1.076 207 L CA 1.395 56.230 54.840 -0.008 0.000 0.749 207 L CB -0.600 41.449 42.059 -0.016 0.000 0.893 207 L HN 0.231 nan 8.230 nan 0.000 0.432 208 S N -0.749 114.942 115.700 -0.014 0.000 2.368 208 S HA -0.160 4.310 4.470 0.000 0.000 0.224 208 S C 2.208 176.800 174.600 -0.014 0.000 1.029 208 S CA 1.431 59.622 58.200 -0.015 0.000 0.988 208 S CB -0.042 63.150 63.200 -0.013 0.000 0.838 208 S HN 0.360 nan 8.310 nan 0.000 0.462 209 S N 1.873 117.565 115.700 -0.013 0.000 2.359 209 S HA -0.075 4.395 4.470 0.000 0.000 0.223 209 S C 1.801 176.396 174.600 -0.009 0.000 1.039 209 S CA 1.248 59.440 58.200 -0.012 0.000 1.042 209 S CB -0.587 62.603 63.200 -0.016 0.000 0.915 209 S HN 0.401 nan 8.310 nan 0.000 0.439 210 L N 1.012 122.232 121.223 -0.005 0.000 2.131 210 L HA -0.069 4.271 4.340 0.000 0.000 0.210 210 L C 2.387 179.251 176.870 -0.009 0.000 1.092 210 L CA 0.807 55.645 54.840 -0.002 0.000 0.759 210 L CB -0.518 41.544 42.059 0.005 0.000 0.903 210 L HN 0.315 nan 8.230 nan 0.000 0.435 211 L N -0.149 121.066 121.223 -0.013 0.000 2.046 211 L HA -0.201 4.139 4.340 0.000 0.000 0.208 211 L C 2.772 179.634 176.870 -0.014 0.000 1.077 211 L CA 1.436 56.265 54.840 -0.017 0.000 0.747 211 L CB -0.307 41.739 42.059 -0.022 0.000 0.896 211 L HN 0.268 nan 8.230 nan 0.000 0.432 212 A N -0.678 122.135 122.820 -0.012 0.000 1.902 212 A HA -0.161 4.159 4.320 0.000 0.000 0.217 212 A C 2.188 179.767 177.584 -0.009 0.000 1.181 212 A CA 1.721 53.752 52.037 -0.010 0.000 0.623 212 A CB -0.808 18.186 19.000 -0.010 0.000 0.818 212 A HN 0.295 nan 8.150 nan 0.000 0.443 213 V N -0.383 119.527 119.914 -0.008 0.000 2.287 213 V HA -0.247 3.873 4.120 0.000 0.000 0.248 213 V C 2.811 178.901 176.094 -0.007 0.000 1.053 213 V CA 2.431 64.727 62.300 -0.007 0.000 1.027 213 V CB -0.931 30.889 31.823 -0.005 0.000 0.646 213 V HN 0.651 nan 8.190 nan 0.000 0.447 214 S N -0.511 115.184 115.700 -0.008 0.000 2.382 214 S HA -0.222 4.248 4.470 0.000 0.000 0.228 214 S C 1.734 176.329 174.600 -0.008 0.000 1.027 214 S CA 1.736 59.931 58.200 -0.008 0.000 0.991 214 S CB -0.456 62.738 63.200 -0.011 0.000 0.823 214 S HN 0.653 nan 8.310 nan 0.000 0.469 215 D N 0.818 121.212 120.400 -0.009 0.000 2.144 215 D HA -0.023 4.617 4.640 0.000 0.000 0.200 215 D C 1.842 178.138 176.300 -0.006 0.000 0.978 215 D CA 1.136 55.131 54.000 -0.008 0.000 0.833 215 D CB -0.230 40.565 40.800 -0.009 0.000 0.961 215 D HN 0.468 nan 8.370 nan 0.000 0.470 216 M N -0.592 119.004 119.600 -0.006 0.000 2.334 216 M HA -0.023 4.457 4.480 0.000 0.000 0.266 216 M C 0.124 176.421 176.300 -0.004 0.000 1.082 216 M CA 0.747 56.044 55.300 -0.005 0.000 1.141 216 M CB 0.610 33.207 32.600 -0.005 0.000 1.380 216 M HN -0.247 nan 8.290 nan 0.000 0.440 217 D N -0.523 119.875 120.400 -0.004 0.000 2.714 217 D HA 0.233 4.873 4.640 0.000 0.000 0.264 217 D C 0.889 177.187 176.300 -0.003 0.000 1.231 217 D CA -0.048 53.950 54.000 -0.004 0.000 0.802 217 D CB 0.395 41.192 40.800 -0.004 0.000 1.319 217 D HN 0.167 nan 8.370 nan 0.000 0.528 218 G N 1.007 109.806 108.800 -0.003 0.000 2.517 218 G HA2 -0.287 3.673 3.960 0.000 0.000 0.222 218 G HA3 -0.287 3.673 3.960 0.000 0.000 0.222 218 G C 1.129 176.029 174.900 -0.000 0.000 1.109 218 G CA 0.723 45.823 45.100 -0.002 0.000 0.746 218 G HN 0.388 nan 8.290 nan 0.000 0.576 219 D N -0.541 119.859 120.400 -0.000 0.000 2.289 219 D HA 0.021 4.661 4.640 0.000 0.000 0.207 219 D C 2.424 178.724 176.300 -0.001 0.000 0.966 219 D CA 0.267 54.267 54.000 0.000 0.000 0.868 219 D CB 0.053 40.853 40.800 0.001 0.000 0.943 219 D HN 0.299 nan 8.370 nan 0.000 0.514 220 R N -0.276 120.222 120.500 -0.003 0.000 2.119 220 R HA 0.066 4.406 4.340 0.000 0.000 0.222 220 R C -0.028 176.268 176.300 -0.006 0.000 1.088 220 R CA 0.506 56.603 56.100 -0.005 0.000 0.984 220 R CB 0.299 30.595 30.300 -0.006 0.000 0.884 220 R HN -0.006 nan 8.270 nan 0.000 0.447 221 L N 0.665 121.886 121.223 -0.004 0.000 2.596 221 L HA 0.284 4.624 4.340 0.000 0.000 0.265 221 L C -0.910 175.958 176.870 -0.003 0.000 0.962 221 L CA -0.421 54.416 54.840 -0.004 0.000 0.891 221 L CB 1.736 43.792 42.059 -0.006 0.000 1.248 221 L HN 0.118 nan 8.230 nan 0.000 0.410 222 S N 2.396 118.096 115.700 -0.001 0.000 2.614 222 S HA 0.266 4.736 4.470 0.000 0.000 0.265 222 S C 0.894 175.493 174.600 -0.003 0.000 1.303 222 S CA 0.290 58.491 58.200 0.001 0.000 1.000 222 S CB 1.378 64.582 63.200 0.006 0.000 0.935 222 S HN 0.788 nan 8.310 nan 0.000 0.551 223 Q N 0.673 120.471 119.800 -0.003 0.000 2.077 223 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 223 Q C 1.857 177.850 176.000 -0.012 0.000 0.989 223 Q CA 2.131 57.928 55.803 -0.011 0.000 0.853 223 Q CB -0.298 28.436 28.738 -0.007 0.000 0.907 223 Q HN 0.808 nan 8.270 nan 0.000 0.418 224 E N 0.233 120.440 120.200 0.012 0.000 2.110 224 E HA -0.191 4.159 4.350 0.000 0.000 0.193 224 E C 1.925 178.534 176.600 0.016 0.000 0.988 224 E CA 1.292 57.713 56.400 0.035 0.000 0.804 224 E CB -0.043 29.695 29.700 0.063 0.000 0.745 224 E HN 0.584 nan 8.360 nan 0.000 0.458 225 E N 0.438 120.642 120.200 0.008 0.000 2.150 225 E HA -0.160 4.190 4.350 0.000 0.000 0.193 225 E C 2.063 178.657 176.600 -0.009 0.000 0.985 225 E CA 0.357 56.758 56.400 0.002 0.000 0.814 225 E CB -0.041 29.660 29.700 0.003 0.000 0.752 225 E HN 0.029 nan 8.360 nan 0.000 0.466 226 L N 0.538 121.750 121.223 -0.017 0.000 2.046 226 L HA -0.153 4.187 4.340 0.000 0.000 0.208 226 L C 2.125 178.966 176.870 -0.049 0.000 1.077 226 L CA 1.452 56.275 54.840 -0.028 0.000 0.747 226 L CB -0.390 41.651 42.059 -0.030 0.000 0.896 226 L HN -0.048 nan 8.230 nan 0.000 0.432 227 V N 0.155 120.021 119.914 -0.080 0.000 2.343 227 V HA -0.263 3.857 4.120 0.000 0.000 0.247 227 V C 2.811 178.851 176.094 -0.090 0.000 1.051 227 V CA 1.584 63.796 62.300 -0.145 0.000 1.036 227 V CB -1.481 30.142 31.823 -0.333 0.000 0.654 227 V HN 0.599 nan 8.190 nan 0.000 0.451 228 A N -0.545 122.252 122.820 -0.038 0.000 1.930 228 A HA -0.247 4.073 4.320 0.000 0.000 0.217 228 A C 2.164 179.744 177.584 -0.008 0.000 1.175 228 A CA 2.309 54.343 52.037 -0.005 0.000 0.627 228 A CB -0.485 18.520 19.000 0.008 0.000 0.815 228 A HN 0.499 nan 8.150 nan 0.000 0.443 229 M N 0.068 119.661 119.600 -0.011 0.000 2.099 229 M HA 0.026 4.506 4.480 0.000 0.000 0.262 229 M C 2.201 178.498 176.300 -0.005 0.000 1.067 229 M CA 1.805 57.101 55.300 -0.006 0.000 1.124 229 M CB -0.492 32.107 32.600 -0.001 0.000 1.353 229 M HN 0.352 nan 8.290 nan 0.000 0.410 230 A N 0.194 123.005 122.820 -0.014 0.000 1.892 230 A HA -0.273 4.047 4.320 0.000 0.000 0.218 230 A C 2.368 179.945 177.584 -0.011 0.000 1.188 230 A CA 2.376 54.404 52.037 -0.015 0.000 0.631 230 A CB -1.004 17.974 19.000 -0.037 0.000 0.822 230 A HN 0.715 nan 8.150 nan 0.000 0.447 231 M N -1.263 118.332 119.600 -0.008 0.000 2.086 231 M HA -0.150 4.330 4.480 0.000 0.000 0.261 231 M C 2.094 178.404 176.300 0.018 0.000 1.067 231 M CA 2.078 57.385 55.300 0.012 0.000 1.116 231 M CB -0.206 32.407 32.600 0.021 0.000 1.348 231 M HN 0.426 nan 8.290 nan 0.000 0.407 232 L N 0.756 121.986 121.223 0.010 0.000 2.017 232 L HA -0.177 4.163 4.340 0.000 0.000 0.208 232 L C 1.993 178.868 176.870 0.009 0.000 1.073 232 L CA 1.893 56.739 54.840 0.009 0.000 0.745 232 L CB -0.772 41.286 42.059 -0.002 0.000 0.894 232 L HN 0.369 nan 8.230 nan 0.000 0.432 233 L N -1.239 119.985 121.223 0.002 0.000 2.056 233 L HA -0.165 4.175 4.340 0.000 0.000 0.207 233 L C 2.438 179.338 176.870 0.050 0.000 1.078 233 L CA 0.697 55.544 54.840 0.010 0.000 0.749 233 L CB -0.877 41.204 42.059 0.037 0.000 0.901 233 L HN 0.379 nan 8.230 nan 0.000 0.433 234 L N 0.696 121.943 121.223 0.040 0.000 2.012 234 L HA -0.211 4.129 4.340 0.000 0.000 0.210 234 L C 2.314 179.285 176.870 0.168 0.000 1.073 234 L CA 1.933 56.811 54.840 0.064 0.000 0.748 234 L CB -0.863 41.157 42.059 -0.065 0.000 0.891 234 L HN 0.138 nan 8.230 nan 0.000 0.431 235 I N 0.300 120.925 120.570 0.093 0.000 2.179 235 I HA -0.255 3.915 4.170 0.000 0.000 0.242 235 I C 2.720 178.922 176.117 0.142 0.000 1.088 235 I CA 1.260 62.627 61.300 0.112 0.000 1.357 235 I CB -0.704 37.341 38.000 0.076 0.000 1.051 235 I HN 0.373 nan 8.210 nan 0.000 0.409 236 A N 0.979 123.855 122.820 0.093 0.000 1.908 236 A HA -0.173 4.147 4.320 0.000 0.000 0.218 236 A C 2.419 180.054 177.584 0.084 0.000 1.181 236 A CA 1.973 54.055 52.037 0.075 0.000 0.627 236 A CB -1.517 17.497 19.000 0.022 0.000 0.818 236 A HN 0.484 nan 8.150 nan 0.000 0.445 237 G N -2.121 106.735 108.800 0.093 0.000 2.470 237 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 237 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 237 G C 1.279 176.141 174.900 -0.064 0.000 1.121 237 G CA 1.365 46.484 45.100 0.033 0.000 0.766 237 G HN 0.716 nan 8.290 nan 0.000 0.553 238 H N -0.932 118.141 119.070 0.005 0.000 2.604 238 H HA 0.246 4.802 4.556 0.000 0.000 0.273 238 H C 1.456 176.835 175.328 0.086 0.000 0.971 238 H CA 0.652 56.707 56.048 0.011 0.000 1.249 238 H CB 0.722 30.555 29.762 0.119 0.000 1.449 238 H HN 0.233 nan 8.280 nan 0.000 0.512 239 E N -0.214 120.108 120.200 0.204 0.000 2.660 239 E HA 0.108 4.458 4.350 0.000 0.000 0.216 239 E C 0.783 177.468 176.600 0.142 0.000 0.986 239 E CA 0.589 57.100 56.400 0.184 0.000 1.037 239 E CB 0.999 30.803 29.700 0.174 0.000 1.041 239 E HN 0.544 nan 8.360 nan 0.000 0.480 240 T N -3.040 111.585 114.554 0.119 0.000 3.447 240 T HA 0.009 4.359 4.350 0.000 0.000 0.218 240 T C 1.958 176.724 174.700 0.110 0.000 0.972 240 T CA 0.720 62.890 62.100 0.118 0.000 1.264 240 T CB -0.537 68.404 68.868 0.122 0.000 1.284 240 T HN -0.163 nan 8.240 nan 0.000 0.361 241 T N 2.485 117.097 114.554 0.096 0.000 2.737 241 T HA -0.134 4.216 4.350 0.000 0.000 0.269 241 T C 1.974 176.714 174.700 0.066 0.000 1.040 241 T CA 1.466 63.617 62.100 0.086 0.000 1.142 241 T CB -0.915 67.988 68.868 0.059 0.000 0.861 241 T HN 0.278 nan 8.240 nan 0.000 0.456 242 V N 2.581 122.527 119.914 0.053 0.000 2.313 242 V HA -0.286 3.834 4.120 0.000 0.000 0.253 242 V C 1.903 178.054 176.094 0.095 0.000 1.070 242 V CA 2.097 64.441 62.300 0.073 0.000 1.057 242 V CB -0.474 31.428 31.823 0.132 0.000 0.653 242 V HN 0.510 nan 8.190 nan 0.000 0.450 243 N N -0.498 118.266 118.700 0.106 0.000 2.415 243 N HA -0.009 4.731 4.740 0.000 0.000 0.176 243 N C 1.555 177.128 175.510 0.105 0.000 1.042 243 N CA 1.228 54.346 53.050 0.113 0.000 0.902 243 N CB -0.117 38.450 38.487 0.133 0.000 0.986 243 N HN 0.528 nan 8.380 nan 0.000 0.447 244 L N 1.548 122.830 121.223 0.097 0.000 2.017 244 L HA -0.005 4.335 4.340 0.000 0.000 0.208 244 L C 1.858 178.784 176.870 0.093 0.000 1.073 244 L CA 1.361 56.259 54.840 0.096 0.000 0.745 244 L CB -0.587 41.533 42.059 0.101 0.000 0.894 244 L HN 0.002 nan 8.230 nan 0.000 0.432 245 I N -0.306 120.317 120.570 0.088 0.000 2.113 245 I HA -0.218 3.952 4.170 0.000 0.000 0.238 245 I C 2.541 178.704 176.117 0.077 0.000 1.070 245 I CA 1.484 62.838 61.300 0.090 0.000 1.332 245 I CB -1.312 36.730 38.000 0.070 0.000 1.044 245 I HN 0.415 nan 8.210 nan 0.000 0.402 246 G N 0.763 109.609 108.800 0.077 0.000 2.418 246 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 246 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 246 G C 1.413 176.340 174.900 0.045 0.000 1.158 246 G CA 0.858 45.995 45.100 0.062 0.000 0.771 246 G HN 0.302 nan 8.290 nan 0.000 0.545 247 N N 1.001 119.738 118.700 0.061 0.000 2.216 247 N HA -0.023 4.717 4.740 0.000 0.000 0.183 247 N C 2.306 177.773 175.510 -0.072 0.000 1.017 247 N CA 1.195 54.289 53.050 0.074 0.000 0.861 247 N CB -0.785 37.785 38.487 0.139 0.000 0.986 247 N HN 0.295 nan 8.380 nan 0.000 0.428 248 G N 0.903 109.578 108.800 -0.208 0.000 2.433 248 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 248 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 248 G C 1.675 176.110 174.900 -0.775 0.000 1.186 248 G CA 0.824 45.414 45.100 -0.851 0.000 0.779 248 G HN 0.159 nan 8.290 nan 0.000 0.543 249 V N 0.866 120.652 119.914 -0.213 0.000 2.250 249 V HA -0.212 3.908 4.120 0.000 0.000 0.250 249 V C 2.751 178.870 176.094 0.042 0.000 1.060 249 V CA 1.954 64.306 62.300 0.087 0.000 1.030 249 V CB -0.567 31.358 31.823 0.169 0.000 0.643 249 V HN 0.352 nan 8.190 nan 0.000 0.445 250 L N 0.563 121.786 121.223 0.000 0.000 2.083 250 L HA -0.068 4.272 4.340 0.000 0.000 0.209 250 L C 2.428 179.334 176.870 0.059 0.000 1.083 250 L CA 2.275 57.148 54.840 0.055 0.000 0.752 250 L CB -0.918 41.193 42.059 0.087 0.000 0.899 250 L HN 0.233 nan 8.230 nan 0.000 0.433 251 A N -0.621 122.170 122.820 -0.047 0.000 1.940 251 A HA -0.176 4.144 4.320 0.000 0.000 0.219 251 A C 2.258 179.814 177.584 -0.047 0.000 1.176 251 A CA 2.035 54.038 52.037 -0.058 0.000 0.631 251 A CB -0.828 18.004 19.000 -0.281 0.000 0.814 251 A HN 0.504 nan 8.150 nan 0.000 0.446 252 L N -0.837 120.275 121.223 -0.184 0.000 2.109 252 L HA -0.084 4.257 4.340 0.000 0.000 0.207 252 L C 2.443 179.314 176.870 0.002 0.000 1.086 252 L CA 0.690 55.432 54.840 -0.162 0.000 0.760 252 L CB -0.403 41.356 42.059 -0.501 0.000 0.910 252 L HN 0.360 nan 8.230 nan 0.000 0.437 253 L N -0.420 120.862 121.223 0.098 0.000 2.141 253 L HA -0.147 4.193 4.340 0.000 0.000 0.209 253 L C 2.487 179.407 176.870 0.084 0.000 1.094 253 L CA 1.744 56.665 54.840 0.136 0.000 0.763 253 L CB -0.674 41.471 42.059 0.143 0.000 0.908 253 L HN 0.453 nan 8.230 nan 0.000 0.437 254 T N -5.515 109.098 114.554 0.098 0.000 3.060 254 T HA 0.020 4.370 4.350 0.000 0.000 0.249 254 T C 0.317 174.922 174.700 -0.158 0.000 1.079 254 T CA -0.036 62.071 62.100 0.012 0.000 1.013 254 T CB -0.154 68.742 68.868 0.047 0.000 0.975 254 T HN 0.218 nan 8.240 nan 0.000 0.518 255 H N 1.303 120.353 119.070 -0.032 0.000 2.530 255 H HA 0.396 4.952 4.556 -0.000 0.000 0.246 255 H C -2.225 173.072 175.328 -0.052 0.000 1.346 255 H CA -2.171 53.845 56.048 -0.053 0.000 1.424 255 H CB 1.266 30.965 29.762 -0.105 0.000 1.445 255 H HN 0.085 nan 8.280 nan 0.000 0.511 256 P HA -0.216 nan 4.420 nan 0.000 0.217 256 P C 1.415 178.720 177.300 0.008 0.000 1.148 256 P CA 1.402 64.511 63.100 0.015 0.000 0.828 256 P CB 0.429 32.132 31.700 0.004 0.000 0.783 257 D N -0.669 119.739 120.400 0.013 0.000 2.123 257 D HA -0.219 4.421 4.640 0.000 0.000 0.196 257 D C 1.616 177.909 176.300 -0.012 0.000 0.992 257 D CA 1.419 55.420 54.000 0.002 0.000 0.833 257 D CB -0.883 39.921 40.800 0.007 0.000 0.954 257 D HN 0.159 nan 8.370 nan 0.000 0.455 258 Q N 0.320 120.115 119.800 -0.008 0.000 2.137 258 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 258 Q C 2.392 178.352 176.000 -0.065 0.000 0.960 258 Q CA 0.598 56.372 55.803 -0.048 0.000 0.847 258 Q CB -0.412 28.280 28.738 -0.076 0.000 0.915 258 Q HN 0.469 nan 8.270 nan 0.000 0.448 259 R N 1.247 121.705 120.500 -0.070 0.000 2.105 259 R HA -0.150 4.190 4.340 0.000 0.000 0.239 259 R C 2.140 178.398 176.300 -0.071 0.000 1.135 259 R CA 1.625 57.653 56.100 -0.120 0.000 0.967 259 R CB 0.035 30.283 30.300 -0.088 0.000 0.861 259 R HN 0.074 nan 8.270 nan 0.000 0.442 260 K N 0.457 120.835 120.400 -0.036 0.000 2.031 260 K HA -0.073 4.247 4.320 0.000 0.000 0.205 260 K C 2.187 178.771 176.600 -0.027 0.000 1.049 260 K CA 1.091 57.366 56.287 -0.020 0.000 0.939 260 K CB -0.070 32.423 32.500 -0.011 0.000 0.717 260 K HN 0.187 nan 8.250 nan 0.000 0.438 261 L N 0.998 122.199 121.223 -0.037 0.000 2.043 261 L HA -0.250 4.090 4.340 0.000 0.000 0.212 261 L C 2.546 179.390 176.870 -0.043 0.000 1.075 261 L CA 0.934 55.749 54.840 -0.041 0.000 0.752 261 L CB -0.507 41.520 42.059 -0.054 0.000 0.891 261 L HN 0.284 nan 8.230 nan 0.000 0.432 262 L N -0.112 121.077 121.223 -0.057 0.000 2.056 262 L HA -0.088 4.252 4.340 0.000 0.000 0.207 262 L C 2.638 179.493 176.870 -0.024 0.000 1.078 262 L CA 1.883 56.691 54.840 -0.053 0.000 0.749 262 L CB -0.613 41.394 42.059 -0.086 0.000 0.901 262 L HN 0.131 nan 8.230 nan 0.000 0.433 263 A N -0.873 121.936 122.820 -0.019 0.000 1.972 263 A HA -0.221 4.099 4.320 0.000 0.000 0.219 263 A C 2.144 179.734 177.584 0.010 0.000 1.169 263 A CA 1.934 53.979 52.037 0.012 0.000 0.635 263 A CB -0.552 18.462 19.000 0.024 0.000 0.810 263 A HN 0.630 nan 8.150 nan 0.000 0.446 264 E N -1.350 118.849 120.200 -0.002 0.000 2.299 264 E HA -0.034 4.316 4.350 0.000 0.000 0.193 264 E C -0.314 176.283 176.600 -0.004 0.000 0.998 264 E CA 0.620 57.019 56.400 -0.002 0.000 0.851 264 E CB 0.256 29.951 29.700 -0.007 0.000 0.795 264 E HN 0.460 nan 8.360 nan 0.000 0.492 265 D N -0.564 119.831 120.400 -0.009 0.000 2.586 265 D HA 0.118 4.758 4.640 0.000 0.000 0.254 265 D C -2.308 173.987 176.300 -0.009 0.000 1.248 265 D CA -2.084 51.910 54.000 -0.009 0.000 0.843 265 D CB 0.952 41.741 40.800 -0.017 0.000 1.332 265 D HN -0.231 nan 8.370 nan 0.000 0.523 266 P HA -0.120 nan 4.420 nan 0.000 0.223 266 P C 1.348 178.653 177.300 0.008 0.000 1.144 266 P CA 0.840 63.948 63.100 0.013 0.000 0.783 266 P CB 0.161 31.878 31.700 0.028 0.000 0.771 267 S N -1.115 114.586 115.700 0.001 0.000 2.547 267 S HA -0.055 4.415 4.470 0.000 0.000 0.235 267 S C 1.617 176.208 174.600 -0.015 0.000 0.980 267 S CA 0.523 58.722 58.200 -0.002 0.000 0.941 267 S CB -1.374 61.825 63.200 -0.002 0.000 0.763 267 S HN 0.128 nan 8.310 nan 0.000 0.532 268 L N 0.392 121.598 121.223 -0.028 0.000 2.622 268 L HA 0.137 4.477 4.340 0.000 0.000 0.233 268 L C 2.165 178.991 176.870 -0.074 0.000 1.156 268 L CA 0.124 54.931 54.840 -0.055 0.000 0.866 268 L CB -0.474 41.544 42.059 -0.068 0.000 0.980 268 L HN 0.340 nan 8.230 nan 0.000 0.448 269 I N -0.512 120.035 120.570 -0.039 0.000 2.208 269 I HA -0.304 3.866 4.170 0.000 0.000 0.245 269 I C 2.463 178.546 176.117 -0.056 0.000 1.097 269 I CA 1.560 62.842 61.300 -0.029 0.000 1.363 269 I CB -0.057 37.963 38.000 0.033 0.000 1.051 269 I HN 0.109 nan 8.210 nan 0.000 0.413 270 S N -0.476 115.203 115.700 -0.035 0.000 2.348 270 S HA -0.214 4.256 4.470 0.000 0.000 0.221 270 S C 2.160 176.717 174.600 -0.071 0.000 1.033 270 S CA 1.659 59.844 58.200 -0.025 0.000 1.010 270 S CB -0.646 62.556 63.200 0.003 0.000 0.891 270 S HN 0.609 nan 8.310 nan 0.000 0.442 271 S N 1.171 116.817 115.700 -0.091 0.000 2.382 271 S HA -0.090 4.380 4.470 0.000 0.000 0.228 271 S C 2.033 176.482 174.600 -0.253 0.000 1.027 271 S CA 1.201 59.327 58.200 -0.124 0.000 0.991 271 S CB -0.494 62.644 63.200 -0.103 0.000 0.823 271 S HN 0.516 nan 8.310 nan 0.000 0.469 272 A N 0.867 123.475 122.820 -0.354 0.000 1.865 272 A HA -0.047 4.273 4.320 0.000 0.000 0.217 272 A C 2.338 179.240 177.584 -1.137 0.000 1.191 272 A CA 1.920 53.511 52.037 -0.744 0.000 0.623 272 A CB -1.247 17.387 19.000 -0.611 0.000 0.826 272 A HN 0.431 nan 8.150 nan 0.000 0.444 273 V N 0.491 120.046 119.914 -0.598 0.000 2.324 273 V HA -0.261 3.859 4.120 0.000 0.000 0.250 273 V C 2.617 178.545 176.094 -0.277 0.000 1.060 273 V CA 2.292 64.423 62.300 -0.282 0.000 1.042 273 V CB -0.789 31.026 31.823 -0.014 0.000 0.650 273 V HN 0.535 nan 8.190 nan 0.000 0.450 274 E N -0.149 119.911 120.200 -0.234 0.000 2.077 274 E HA -0.250 4.100 4.350 0.000 0.000 0.193 274 E C 2.194 178.642 176.600 -0.254 0.000 0.989 274 E CA 1.508 57.791 56.400 -0.196 0.000 0.800 274 E CB -0.261 29.437 29.700 -0.004 0.000 0.746 274 E HN 0.707 nan 8.360 nan 0.000 0.452 275 E N 0.344 120.368 120.200 -0.294 0.000 2.110 275 E HA -0.118 4.232 4.350 0.000 0.000 0.193 275 E C 1.909 178.450 176.600 -0.099 0.000 0.988 275 E CA 1.005 57.271 56.400 -0.223 0.000 0.804 275 E CB -0.412 29.098 29.700 -0.317 0.000 0.745 275 E HN 0.310 nan 8.360 nan 0.000 0.458 276 F N -0.075 119.812 119.950 -0.104 0.000 2.186 276 F HA -0.105 4.422 4.527 0.000 0.000 0.299 276 F C 2.125 177.874 175.800 -0.084 0.000 1.090 276 F CA 0.267 58.237 58.000 -0.050 0.000 1.307 276 F CB -0.179 38.793 39.000 -0.046 0.000 1.019 276 F HN 0.017 nan 8.300 nan 0.000 0.489 277 L N 0.033 121.160 121.223 -0.159 0.000 2.083 277 L HA -0.201 4.139 4.340 0.000 0.000 0.209 277 L C 2.687 179.358 176.870 -0.333 0.000 1.083 277 L CA 1.247 55.775 54.840 -0.520 0.000 0.752 277 L CB -0.468 40.730 42.059 -1.435 0.000 0.899 277 L HN 0.098 nan 8.230 nan 0.000 0.433 278 R N -0.461 119.955 120.500 -0.140 0.000 2.062 278 R HA -0.170 4.170 4.340 0.000 0.000 0.226 278 R C 2.420 178.884 176.300 0.273 0.000 1.125 278 R CA 1.305 57.561 56.100 0.259 0.000 0.966 278 R CB -0.376 30.149 30.300 0.375 0.000 0.861 278 R HN 0.190 nan 8.270 nan 0.000 0.433 279 F N 1.099 121.096 119.950 0.077 0.000 2.171 279 F HA -0.125 4.402 4.527 0.000 0.000 0.300 279 F C 0.322 176.153 175.800 0.052 0.000 1.090 279 F CA 1.540 59.566 58.000 0.044 0.000 1.293 279 F CB 0.219 39.228 39.000 0.015 0.000 1.013 279 F HN 0.033 nan 8.300 nan 0.000 0.486 280 D N -0.129 120.372 120.400 0.168 0.000 2.968 280 D HA 0.142 4.782 4.640 0.000 0.000 0.301 280 D C -0.887 175.521 176.300 0.180 0.000 1.226 280 D CA -0.073 54.025 54.000 0.162 0.000 0.746 280 D CB 0.338 41.256 40.800 0.197 0.000 1.278 280 D HN -0.141 nan 8.370 nan 0.000 0.544 281 S N 1.842 117.642 115.700 0.166 0.000 2.575 281 S HA 0.045 4.515 4.470 0.000 0.000 0.295 281 S C -1.405 173.267 174.600 0.120 0.000 1.267 281 S CA -0.592 57.682 58.200 0.123 0.000 1.074 281 S CB 1.132 64.422 63.200 0.149 0.000 0.829 281 S HN 0.345 nan 8.310 nan 0.000 0.497 282 P HA -0.019 nan 4.420 nan 0.000 0.217 282 P C -0.033 177.343 177.300 0.127 0.000 1.150 282 P CA 0.628 63.797 63.100 0.115 0.000 0.832 282 P CB 0.146 31.902 31.700 0.094 0.000 0.787 283 V N 1.032 121.014 119.914 0.114 0.000 2.304 283 V HA 0.071 4.191 4.120 0.000 0.000 0.269 283 V C 1.540 177.712 176.094 0.130 0.000 1.036 283 V CA 0.289 62.665 62.300 0.126 0.000 0.840 283 V CB 0.422 32.316 31.823 0.118 0.000 1.036 283 V HN 0.141 nan 8.190 nan 0.000 0.466 284 S N 3.513 119.308 115.700 0.158 0.000 2.377 284 S HA 0.009 4.479 4.470 0.000 0.000 0.223 284 S C 0.659 175.342 174.600 0.137 0.000 1.030 284 S CA 0.159 58.456 58.200 0.161 0.000 0.970 284 S CB 0.040 63.392 63.200 0.252 0.000 0.830 284 S HN 0.761 nan 8.310 nan 0.000 0.473 285 Q N 0.989 120.890 119.800 0.168 0.000 2.347 285 Q HA 0.755 5.095 4.340 0.000 0.000 0.271 285 Q C -0.995 175.052 176.000 0.078 0.000 1.064 285 Q CA -0.883 54.987 55.803 0.112 0.000 0.800 285 Q CB 1.732 30.552 28.738 0.136 0.000 1.304 285 Q HN 0.228 nan 8.270 nan 0.000 0.438 286 A N 3.702 126.548 122.820 0.043 0.000 2.498 286 A HA 0.432 4.752 4.320 0.000 0.000 0.239 286 A C -2.029 175.544 177.584 -0.017 0.000 1.068 286 A CA -0.690 51.373 52.037 0.042 0.000 0.766 286 A CB -0.719 18.298 19.000 0.027 0.000 1.003 286 A HN 0.529 nan 8.150 nan 0.000 0.497 287 P HA 0.031 nan 4.420 nan 0.000 0.266 287 P C -0.036 177.187 177.300 -0.129 0.000 1.186 287 P CA 0.235 63.303 63.100 -0.053 0.000 0.767 287 P CB 0.208 31.882 31.700 -0.043 0.000 0.820 288 I N 2.443 122.913 120.570 -0.168 0.000 2.845 288 I HA -0.104 4.066 4.170 0.000 0.000 0.296 288 I C 1.422 177.260 176.117 -0.465 0.000 1.216 288 I CA 0.926 62.033 61.300 -0.321 0.000 1.438 288 I CB 0.188 37.988 38.000 -0.334 0.000 1.342 288 I HN 0.270 nan 8.210 nan 0.000 0.577 289 R N 5.051 125.239 120.500 -0.519 0.000 2.856 289 R HA 0.665 5.005 4.340 0.000 0.000 0.258 289 R C -1.459 174.412 176.300 -0.716 0.000 1.066 289 R CA -0.661 55.156 56.100 -0.471 0.000 1.045 289 R CB 1.427 31.569 30.300 -0.263 0.000 1.178 289 R HN 0.288 nan 8.270 nan 0.000 0.499 290 F N -0.422 119.532 119.950 0.007 0.000 2.520 290 F HA 0.260 4.787 4.527 0.000 0.000 0.322 290 F C 0.324 176.087 175.800 -0.062 0.000 1.103 290 F CA -1.018 56.999 58.000 0.030 0.000 0.926 290 F CB 2.078 41.167 39.000 0.148 0.000 1.154 290 F HN 0.398 nan 8.300 nan 0.000 0.453 291 T N -0.396 114.196 114.554 0.062 0.000 2.769 291 T HA 0.421 4.771 4.350 0.000 0.000 0.293 291 T C 0.875 175.504 174.700 -0.119 0.000 0.931 291 T CA -0.259 61.808 62.100 -0.056 0.000 1.139 291 T CB 1.307 70.118 68.868 -0.096 0.000 0.881 291 T HN 0.773 nan 8.240 nan 0.000 0.532 292 A N 3.272 125.909 122.820 -0.305 0.000 1.970 292 A HA 0.169 4.489 4.320 0.000 0.000 0.216 292 A C 1.065 178.554 177.584 -0.159 0.000 1.170 292 A CA 0.535 52.274 52.037 -0.498 0.000 0.645 292 A CB -0.220 18.411 19.000 -0.615 0.000 0.816 292 A HN 0.970 nan 8.150 nan 0.000 0.447 293 E N -0.946 119.188 120.200 -0.111 0.000 2.459 293 E HA 0.390 4.740 4.350 0.000 0.000 0.275 293 E C -1.777 174.780 176.600 -0.070 0.000 0.987 293 E CA -1.140 55.223 56.400 -0.062 0.000 0.828 293 E CB 0.186 29.858 29.700 -0.048 0.000 1.428 293 E HN -0.054 nan 8.360 nan 0.000 0.457 294 D N 0.895 121.257 120.400 -0.063 0.000 2.533 294 D HA 0.210 4.850 4.640 0.000 0.000 0.236 294 D C -0.326 175.923 176.300 -0.085 0.000 1.137 294 D CA 0.393 54.344 54.000 -0.082 0.000 0.867 294 D CB 0.991 41.751 40.800 -0.066 0.000 1.170 294 D HN 0.427 nan 8.370 nan 0.000 0.474 295 V N -0.078 119.776 119.914 -0.100 0.000 2.823 295 V HA 0.769 4.889 4.120 0.000 0.000 0.312 295 V C -0.206 175.837 176.094 -0.085 0.000 1.072 295 V CA -0.653 61.605 62.300 -0.071 0.000 0.937 295 V CB 2.365 34.217 31.823 0.049 0.000 1.013 295 V HN 0.392 nan 8.190 nan 0.000 0.430 296 T N 4.387 118.847 114.554 -0.156 0.000 2.812 296 T HA 0.722 5.072 4.350 0.000 0.000 0.282 296 T C -1.448 173.083 174.700 -0.282 0.000 0.990 296 T CA -0.037 61.977 62.100 -0.143 0.000 0.960 296 T CB 0.952 69.744 68.868 -0.127 0.000 0.948 296 T HN 0.704 nan 8.240 nan 0.000 0.438 297 Y N 0.727 120.985 120.300 -0.069 0.000 2.386 297 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 297 Y C 0.852 176.743 175.900 -0.015 0.000 1.002 297 Y CA -0.830 57.244 58.100 -0.044 0.000 1.068 297 Y CB 1.994 40.420 38.460 -0.055 0.000 1.203 297 Y HN 0.786 nan 8.280 nan 0.000 0.443 298 S N 2.318 118.086 115.700 0.113 0.000 3.641 298 S HA -0.205 4.265 4.470 0.000 0.000 0.346 298 S C 1.209 175.845 174.600 0.061 0.000 1.074 298 S CA 1.162 59.414 58.200 0.086 0.000 1.026 298 S CB -1.500 61.766 63.200 0.110 0.000 0.908 298 S HN 1.742 nan 8.310 nan 0.000 0.479 299 G N -1.509 107.308 108.800 0.028 0.000 2.168 299 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 299 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 299 G C 0.034 174.954 174.900 0.033 0.000 0.997 299 G CA 0.230 45.342 45.100 0.019 0.000 0.708 299 G HN 1.311 nan 8.290 nan 0.000 0.520 300 V N 0.668 120.610 119.914 0.048 0.000 2.417 300 V HA 0.603 4.723 4.120 0.000 0.000 0.291 300 V C 0.461 176.551 176.094 -0.006 0.000 1.024 300 V CA -0.353 61.982 62.300 0.058 0.000 0.861 300 V CB 1.867 33.765 31.823 0.125 0.000 0.985 300 V HN 0.240 nan 8.190 nan 0.000 0.436 301 T N 6.399 120.928 114.554 -0.042 0.000 2.744 301 T HA 0.559 4.909 4.350 0.000 0.000 0.291 301 T C -0.013 174.519 174.700 -0.279 0.000 0.957 301 T CA -0.020 62.011 62.100 -0.116 0.000 1.002 301 T CB 0.406 69.230 68.868 -0.074 0.000 0.919 301 T HN 0.397 nan 8.240 nan 0.000 0.468 302 I N 6.295 126.610 120.570 -0.426 0.000 2.312 302 I HA 0.267 4.437 4.170 0.000 0.000 0.291 302 I C -2.111 173.771 176.117 -0.391 0.000 1.031 302 I CA -2.603 58.243 61.300 -0.757 0.000 1.293 302 I CB 1.126 38.545 38.000 -0.968 0.000 1.403 302 I HN 0.287 nan 8.210 nan 0.000 0.484 303 P HA 0.018 nan 4.420 nan 0.000 0.267 303 P C -0.188 177.053 177.300 -0.098 0.000 1.200 303 P CA -0.230 62.802 63.100 -0.114 0.000 0.772 303 P CB 0.513 32.200 31.700 -0.021 0.000 0.855 304 A N 2.868 125.655 122.820 -0.056 0.000 2.624 304 A HA 0.312 4.632 4.320 0.000 0.000 0.231 304 A C 1.553 179.151 177.584 0.024 0.000 1.034 304 A CA 1.012 53.036 52.037 -0.021 0.000 0.754 304 A CB -1.489 17.509 19.000 -0.003 0.000 0.953 304 A HN 0.953 nan 8.150 nan 0.000 0.509 305 G N 0.711 109.552 108.800 0.068 0.000 2.141 305 G HA2 -0.157 3.803 3.960 0.000 0.000 0.242 305 G HA3 -0.157 3.803 3.960 0.000 0.000 0.242 305 G C -0.079 174.920 174.900 0.166 0.000 0.982 305 G CA 0.402 45.578 45.100 0.127 0.000 0.662 305 G HN 0.871 nan 8.290 nan 0.000 0.527 306 E N 0.015 120.296 120.200 0.136 0.000 2.222 306 E HA 0.594 4.944 4.350 0.000 0.000 0.272 306 E C 0.727 177.426 176.600 0.165 0.000 0.982 306 E CA -0.633 55.871 56.400 0.174 0.000 0.842 306 E CB 0.926 30.684 29.700 0.096 0.000 1.144 306 E HN 0.406 nan 8.360 nan 0.000 0.397 307 M N 1.400 121.110 119.600 0.183 0.000 2.188 307 M HA 0.338 4.818 4.480 0.000 0.000 0.357 307 M C -0.464 175.840 176.300 0.007 0.000 1.204 307 M CA -0.698 54.590 55.300 -0.020 0.000 1.095 307 M CB 1.066 33.665 32.600 -0.001 0.000 1.604 307 M HN 0.025 nan 8.290 nan 0.000 0.464 308 V N 4.476 124.291 119.914 -0.165 0.000 2.577 308 V HA 0.464 4.584 4.120 0.000 0.000 0.303 308 V C -0.374 175.607 176.094 -0.190 0.000 1.042 308 V CA -0.614 61.617 62.300 -0.115 0.000 0.872 308 V CB 1.990 33.711 31.823 -0.169 0.000 0.998 308 V HN 0.898 nan 8.190 nan 0.000 0.423 309 M N 5.161 124.684 119.600 -0.130 0.000 2.264 309 M HA 0.554 5.034 4.480 0.000 0.000 0.352 309 M C -0.835 175.367 176.300 -0.165 0.000 1.173 309 M CA -0.409 54.806 55.300 -0.141 0.000 1.075 309 M CB 1.564 34.113 32.600 -0.086 0.000 1.621 309 M HN 0.421 nan 8.290 nan 0.000 0.457 310 L N 2.343 123.429 121.223 -0.228 0.000 2.276 310 L HA 0.430 4.770 4.340 0.000 0.000 0.286 310 L C 0.782 177.569 176.870 -0.139 0.000 1.061 310 L CA -0.588 54.084 54.840 -0.279 0.000 0.807 310 L CB 0.868 42.581 42.059 -0.577 0.000 1.177 310 L HN 0.829 nan 8.230 nan 0.000 0.429 311 G N 4.167 112.894 108.800 -0.122 0.000 2.639 311 G HA2 0.377 4.337 3.960 0.000 0.000 0.312 311 G HA3 0.377 4.337 3.960 0.000 0.000 0.312 311 G C 0.844 175.664 174.900 -0.133 0.000 0.911 311 G CA -0.443 44.590 45.100 -0.113 0.000 1.410 311 G HN 0.640 nan 8.290 nan 0.000 0.469 312 L N 2.263 123.447 121.223 -0.064 0.000 2.023 312 L HA -0.061 4.279 4.340 0.000 0.000 0.205 312 L C 3.156 180.005 176.870 -0.037 0.000 1.073 312 L CA 1.306 56.143 54.840 -0.004 0.000 0.745 312 L CB -0.521 41.585 42.059 0.078 0.000 0.900 312 L HN 0.510 nan 8.230 nan 0.000 0.435 313 A N 0.466 123.225 122.820 -0.101 0.000 1.940 313 A HA -0.197 4.123 4.320 0.000 0.000 0.219 313 A C 2.546 179.981 177.584 -0.248 0.000 1.176 313 A CA 1.969 53.940 52.037 -0.110 0.000 0.631 313 A CB -0.695 18.252 19.000 -0.088 0.000 0.814 313 A HN 0.421 nan 8.150 nan 0.000 0.446 314 A N -0.218 122.230 122.820 -0.620 0.000 1.858 314 A HA 0.178 4.498 4.320 0.000 0.000 0.216 314 A C 2.524 180.064 177.584 -0.073 0.000 1.190 314 A CA 2.122 53.900 52.037 -0.431 0.000 0.617 314 A CB -1.086 17.620 19.000 -0.490 0.000 0.827 314 A HN 1.114 nan 8.150 nan 0.000 0.443 315 A N -0.141 122.652 122.820 -0.046 0.000 1.969 315 A HA -0.146 4.174 4.320 0.000 0.000 0.218 315 A C 1.783 179.489 177.584 0.202 0.000 1.169 315 A CA 1.606 53.689 52.037 0.076 0.000 0.635 315 A CB -0.526 18.475 19.000 0.001 0.000 0.810 315 A HN 0.526 nan 8.150 nan 0.000 0.445 316 N N -0.308 118.502 118.700 0.184 0.000 2.494 316 N HA -0.011 4.729 4.740 0.000 0.000 0.182 316 N C 0.813 176.574 175.510 0.419 0.000 1.076 316 N CA 0.479 53.741 53.050 0.353 0.000 0.908 316 N CB -0.065 38.630 38.487 0.346 0.000 0.967 316 N HN 0.494 nan 8.380 nan 0.000 0.449 317 R N 0.428 121.084 120.500 0.259 0.000 2.609 317 R HA 0.120 4.460 4.340 0.000 0.000 0.326 317 R C -0.480 175.934 176.300 0.191 0.000 1.090 317 R CA -0.265 55.956 56.100 0.202 0.000 1.072 317 R CB 0.287 30.658 30.300 0.118 0.000 1.330 317 R HN -0.008 nan 8.270 nan 0.000 0.572 318 D N 0.691 121.249 120.400 0.263 0.000 2.336 318 D HA 0.125 4.765 4.640 0.000 0.000 0.249 318 D C 0.938 177.350 176.300 0.188 0.000 1.213 318 D CA -0.109 54.025 54.000 0.223 0.000 0.870 318 D CB 1.457 42.420 40.800 0.272 0.000 1.076 318 D HN 0.205 nan 8.370 nan 0.000 0.483 319 A N 4.202 127.089 122.820 0.111 0.000 2.070 319 A HA -0.173 4.147 4.320 0.000 0.000 0.220 319 A C 1.570 179.183 177.584 0.049 0.000 1.159 319 A CA 0.993 53.062 52.037 0.053 0.000 0.656 319 A CB -0.039 18.986 19.000 0.042 0.000 0.800 319 A HN 0.543 nan 8.150 nan 0.000 0.453 320 D N -2.000 118.458 120.400 0.097 0.000 2.264 320 D HA -0.125 4.515 4.640 0.000 0.000 0.208 320 D C 1.380 177.749 176.300 0.115 0.000 0.966 320 D CA 1.062 55.124 54.000 0.102 0.000 0.864 320 D CB -0.159 40.721 40.800 0.133 0.000 0.933 320 D HN 0.868 nan 8.370 nan 0.000 0.499 321 W N -0.040 121.184 121.300 -0.126 0.000 2.798 321 W HA 0.267 4.927 4.660 0.000 0.000 0.260 321 W C -0.097 176.292 176.519 -0.216 0.000 1.165 321 W CA -0.142 57.026 57.345 -0.294 0.000 1.501 321 W CB 0.363 29.342 29.460 -0.802 0.000 1.023 321 W HN -0.279 nan 8.180 nan 0.000 0.615 322 M N 3.795 123.163 119.600 -0.386 0.000 2.046 322 M HA 0.433 4.913 4.480 0.000 0.000 0.309 322 M C -2.702 173.446 176.300 -0.254 0.000 0.935 322 M CA -3.265 51.684 55.300 -0.585 0.000 0.915 322 M CB 1.001 33.193 32.600 -0.680 0.000 1.474 322 M HN -0.256 nan 8.290 nan 0.000 0.415 323 P HA 0.019 nan 4.420 nan 0.000 0.264 323 P C -0.789 176.456 177.300 -0.092 0.000 1.193 323 P CA 0.672 63.699 63.100 -0.122 0.000 0.763 323 P CB 0.220 31.849 31.700 -0.119 0.000 0.810 324 E N 1.916 122.090 120.200 -0.045 0.000 2.252 324 E HA -0.172 4.178 4.350 0.000 0.000 0.218 324 E C -1.299 175.303 176.600 0.004 0.000 1.253 324 E CA -0.173 56.218 56.400 -0.015 0.000 0.705 324 E CB -0.783 28.908 29.700 -0.016 0.000 1.172 324 E HN 0.525 nan 8.360 nan 0.000 0.369 325 P HA -0.138 nan 4.420 nan 0.000 0.223 325 P C 0.585 177.945 177.300 0.101 0.000 1.151 325 P CA 0.943 64.070 63.100 0.046 0.000 0.787 325 P CB 0.280 32.017 31.700 0.061 0.000 0.788 326 D N -0.647 119.809 120.400 0.092 0.000 2.347 326 D HA -0.022 4.618 4.640 0.000 0.000 0.213 326 D C 1.099 177.569 176.300 0.284 0.000 0.985 326 D CA 0.362 54.439 54.000 0.128 0.000 0.879 326 D CB -0.161 40.680 40.800 0.067 0.000 0.919 326 D HN 0.232 nan 8.370 nan 0.000 0.526 327 R N 1.510 122.123 120.500 0.187 0.000 2.267 327 R HA 0.186 4.526 4.340 0.000 0.000 0.319 327 R C -0.192 176.119 176.300 0.018 0.000 1.067 327 R CA -0.423 55.748 56.100 0.119 0.000 0.936 327 R CB 0.497 30.821 30.300 0.039 0.000 1.006 327 R HN -0.006 nan 8.270 nan 0.000 0.452 328 L N 4.697 125.764 121.223 -0.259 0.000 2.433 328 L HA 0.107 4.447 4.340 0.000 0.000 0.275 328 L C -0.791 175.887 176.870 -0.319 0.000 1.128 328 L CA 0.541 54.989 54.840 -0.653 0.000 0.875 328 L CB 0.624 41.928 42.059 -1.258 0.000 1.171 328 L HN 0.758 nan 8.230 nan 0.000 0.463 329 D N 4.754 125.009 120.400 -0.242 0.000 2.358 329 D HA 0.136 4.776 4.640 0.000 0.000 0.253 329 D C 0.931 177.117 176.300 -0.191 0.000 1.288 329 D CA -0.515 53.382 54.000 -0.173 0.000 0.950 329 D CB 0.844 41.573 40.800 -0.120 0.000 1.197 329 D HN 0.520 nan 8.370 nan 0.000 0.550 330 I N 0.989 121.432 120.570 -0.212 0.000 3.083 330 I HA -0.021 4.149 4.170 0.000 0.000 0.273 330 I C 1.323 177.326 176.117 -0.190 0.000 1.297 330 I CA 1.236 62.382 61.300 -0.257 0.000 1.452 330 I CB -0.307 37.526 38.000 -0.278 0.000 1.078 330 I HN 0.272 nan 8.210 nan 0.000 0.484 331 T N -2.114 112.357 114.554 -0.139 0.000 3.060 331 T HA 0.251 4.601 4.350 0.000 0.000 0.249 331 T C 0.979 175.623 174.700 -0.094 0.000 1.079 331 T CA -0.432 61.605 62.100 -0.104 0.000 1.013 331 T CB -0.222 68.598 68.868 -0.081 0.000 0.975 331 T HN 0.326 nan 8.240 nan 0.000 0.518 332 R N 2.343 122.779 120.500 -0.106 0.000 2.523 332 R HA 0.074 4.414 4.340 0.000 0.000 0.281 332 R C -0.882 175.373 176.300 -0.074 0.000 0.969 332 R CA 0.063 56.104 56.100 -0.097 0.000 1.093 332 R CB 0.091 30.323 30.300 -0.113 0.000 0.917 332 R HN 0.323 nan 8.270 nan 0.000 0.408 333 D N 2.222 122.583 120.400 -0.064 0.000 2.453 333 D HA 0.202 4.842 4.640 0.000 0.000 0.223 333 D C -0.403 175.875 176.300 -0.037 0.000 1.183 333 D CA 0.208 54.185 54.000 -0.038 0.000 0.933 333 D CB 0.989 41.769 40.800 -0.033 0.000 1.038 333 D HN 0.486 nan 8.370 nan 0.000 0.513 334 A N 1.628 124.446 122.820 -0.002 0.000 2.325 334 A HA 0.699 5.019 4.320 0.000 0.000 0.333 334 A C 0.044 177.706 177.584 0.131 0.000 1.155 334 A CA -0.523 51.530 52.037 0.027 0.000 0.814 334 A CB 1.353 20.390 19.000 0.062 0.000 1.206 334 A HN 0.297 nan 8.150 nan 0.000 0.482 335 S N -0.570 115.246 115.700 0.192 0.000 2.541 335 S HA 0.640 5.110 4.470 0.000 0.000 0.280 335 S C 0.473 175.334 174.600 0.435 0.000 1.112 335 S CA 0.407 58.761 58.200 0.257 0.000 0.925 335 S CB 1.585 64.885 63.200 0.167 0.000 1.067 335 S HN 2.433 nan 8.310 nan 0.000 0.479 336 G N 1.915 110.887 108.800 0.287 0.000 2.147 336 G HA2 -0.155 3.805 3.960 0.000 0.000 0.244 336 G HA3 -0.155 3.805 3.960 0.000 0.000 0.244 336 G C 0.450 175.340 174.900 -0.018 0.000 1.005 336 G CA -0.110 45.086 45.100 0.160 0.000 0.713 336 G HN 1.110 nan 8.290 nan 0.000 0.515 337 G N -1.007 107.785 108.800 -0.013 0.000 2.554 337 G HA2 0.528 4.488 3.960 0.000 0.000 0.238 337 G HA3 0.528 4.488 3.960 0.000 0.000 0.238 337 G C 1.143 175.591 174.900 -0.754 0.000 1.259 337 G CA 0.481 45.338 45.100 -0.405 0.000 0.843 337 G HN 1.498 nan 8.290 nan 0.000 0.582 338 V N 0.139 119.714 119.914 -0.565 0.000 3.342 338 V HA 0.228 4.348 4.120 0.000 0.000 0.322 338 V C 1.483 177.402 176.094 -0.291 0.000 1.370 338 V CA 0.144 62.203 62.300 -0.402 0.000 1.170 338 V CB -1.353 30.351 31.823 -0.199 0.000 1.101 338 V HN 0.640 nan 8.190 nan 0.000 0.442 339 F N -1.193 118.708 119.950 -0.082 0.000 2.407 339 F HA 0.325 4.852 4.527 -0.000 0.000 0.299 339 F C 1.535 177.154 175.800 -0.302 0.000 1.097 339 F CA 0.481 58.364 58.000 -0.195 0.000 1.422 339 F CB -1.011 37.816 39.000 -0.290 0.000 1.067 339 F HN 0.188 nan 8.300 nan 0.000 0.539 340 F N 0.731 120.632 119.950 -0.083 0.000 2.654 340 F HA 0.536 5.063 4.527 -0.000 0.000 0.303 340 F C 1.473 176.980 175.800 -0.488 0.000 1.099 340 F CA 0.001 57.826 58.000 -0.293 0.000 1.270 340 F CB 0.225 38.893 39.000 -0.554 0.000 1.024 340 F HN 0.261 nan 8.300 nan 0.000 0.548 341 G N 0.875 109.531 108.800 -0.240 0.000 2.584 341 G HA2 -0.210 3.750 3.960 0.000 0.000 0.229 341 G HA3 -0.210 3.750 3.960 0.000 0.000 0.229 341 G C -1.316 173.256 174.900 -0.547 0.000 1.320 341 G CA -0.284 44.405 45.100 -0.685 0.000 0.891 341 G HN 0.557 nan 8.290 nan 0.000 0.573 342 H N -0.869 117.654 119.070 -0.911 0.000 3.153 342 H HA 0.663 5.219 4.556 -0.000 0.000 0.323 342 H C 0.482 175.687 175.328 -0.204 0.000 1.096 342 H CA 1.940 57.732 56.048 -0.427 0.000 1.385 342 H CB 0.921 30.378 29.762 -0.508 0.000 2.027 342 H HN 2.659 nan 8.280 nan 0.000 0.499 343 G N 2.688 111.183 108.800 -0.507 0.000 2.466 343 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 343 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 343 G C 1.242 176.070 174.900 -0.119 0.000 1.237 343 G CA 0.197 45.090 45.100 -0.345 0.000 0.954 343 G HN 1.249 nan 8.290 nan 0.000 0.580 344 I N -2.392 118.117 120.570 -0.101 0.000 2.614 344 I HA 0.116 4.286 4.170 0.000 0.000 0.258 344 I C 1.682 177.712 176.117 -0.146 0.000 1.189 344 I CA 1.847 63.074 61.300 -0.121 0.000 1.462 344 I CB -0.270 37.612 38.000 -0.196 0.000 1.092 344 I HN 0.446 nan 8.210 nan 0.000 0.442 345 H N 0.727 119.807 119.070 0.017 0.000 2.517 345 H HA 0.217 4.773 4.556 0.000 0.000 0.282 345 H C 0.073 175.437 175.328 0.059 0.000 1.023 345 H CA -0.527 55.543 56.048 0.037 0.000 1.169 345 H CB -0.169 29.586 29.762 -0.011 0.000 1.454 345 H HN 0.352 nan 8.280 nan 0.000 0.556 346 F N 1.923 121.866 119.950 -0.012 0.000 2.629 346 F HA -0.066 4.461 4.527 -0.000 0.000 0.377 346 F C 0.904 176.692 175.800 -0.020 0.000 1.101 346 F CA -0.480 57.485 58.000 -0.059 0.000 1.301 346 F CB 0.440 39.383 39.000 -0.095 0.000 1.062 346 F HN 0.112 nan 8.300 nan 0.000 0.583 347 C N 8.863 127.717 119.300 -0.743 0.000 2.106 347 C HA -0.100 4.360 4.460 0.000 0.000 0.402 347 C C 1.781 176.553 174.990 -0.363 0.000 1.548 347 C CA -0.089 58.622 59.018 -0.513 0.000 1.432 347 C CB -1.829 25.569 27.740 -0.571 0.000 2.584 347 C HN 1.040 nan 8.230 nan 0.000 0.604 348 L N 5.995 127.089 121.223 -0.215 0.000 2.131 348 L HA 0.150 4.490 4.340 0.000 0.000 0.210 348 L C 2.129 178.847 176.870 -0.253 0.000 1.092 348 L CA 2.463 57.171 54.840 -0.220 0.000 0.759 348 L CB -0.439 41.416 42.059 -0.340 0.000 0.903 348 L HN 0.874 nan 8.230 nan 0.000 0.435 349 G N -2.124 106.513 108.800 -0.271 0.000 3.523 349 G HA2 0.288 4.248 3.960 0.000 0.000 0.270 349 G HA3 0.288 4.248 3.960 0.000 0.000 0.270 349 G C 1.375 176.137 174.900 -0.229 0.000 1.134 349 G CA 0.380 45.387 45.100 -0.155 0.000 0.825 349 G HN 0.532 nan 8.290 nan 0.000 0.534 350 A N 0.787 123.322 122.820 -0.474 0.000 1.884 350 A HA -0.226 4.094 4.320 0.000 0.000 0.219 350 A C 2.228 179.574 177.584 -0.396 0.000 1.197 350 A CA 2.290 53.765 52.037 -0.936 0.000 0.637 350 A CB -0.347 18.114 19.000 -0.898 0.000 0.827 350 A HN 0.428 nan 8.150 nan 0.000 0.450 351 Q N -0.943 118.779 119.800 -0.130 0.000 2.084 351 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 351 Q C 1.898 177.912 176.000 0.024 0.000 0.978 351 Q CA 1.690 57.490 55.803 -0.006 0.000 0.844 351 Q CB -0.480 28.278 28.738 0.034 0.000 0.898 351 Q HN 0.529 nan 8.270 nan 0.000 0.426 352 L N 0.157 121.403 121.223 0.037 0.000 2.012 352 L HA -0.115 4.225 4.340 0.000 0.000 0.210 352 L C 2.083 178.989 176.870 0.061 0.000 1.073 352 L CA 2.381 57.258 54.840 0.062 0.000 0.748 352 L CB -1.221 40.907 42.059 0.115 0.000 0.891 352 L HN 0.263 nan 8.230 nan 0.000 0.431 353 A N -0.462 122.396 122.820 0.062 0.000 1.865 353 A HA -0.258 4.062 4.320 0.000 0.000 0.217 353 A C 2.426 180.113 177.584 0.171 0.000 1.191 353 A CA 2.019 54.139 52.037 0.138 0.000 0.623 353 A CB -0.647 18.510 19.000 0.262 0.000 0.826 353 A HN 0.502 nan 8.150 nan 0.000 0.444 354 R N -1.226 119.388 120.500 0.190 0.000 2.103 354 R HA -0.155 4.185 4.340 0.000 0.000 0.242 354 R C 1.978 178.349 176.300 0.119 0.000 1.142 354 R CA 1.476 57.688 56.100 0.186 0.000 0.960 354 R CB -0.495 29.918 30.300 0.188 0.000 0.858 354 R HN 0.395 nan 8.270 nan 0.000 0.439 355 L N 1.107 122.382 121.223 0.088 0.000 2.027 355 L HA -0.135 4.205 4.340 0.000 0.000 0.206 355 L C 2.031 178.937 176.870 0.059 0.000 1.074 355 L CA 1.726 56.605 54.840 0.065 0.000 0.745 355 L CB -0.840 41.247 42.059 0.047 0.000 0.898 355 L HN 0.171 nan 8.230 nan 0.000 0.433 356 E N -0.946 119.286 120.200 0.053 0.000 2.118 356 E HA -0.187 4.163 4.350 0.000 0.000 0.195 356 E C 2.126 178.755 176.600 0.049 0.000 0.992 356 E CA 1.057 57.475 56.400 0.030 0.000 0.804 356 E CB -0.397 29.312 29.700 0.014 0.000 0.741 356 E HN 0.582 nan 8.360 nan 0.000 0.458 357 G N 1.239 110.092 108.800 0.089 0.000 2.414 357 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 357 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 357 G C 1.502 176.487 174.900 0.142 0.000 1.188 357 G CA 0.601 45.775 45.100 0.123 0.000 0.783 357 G HN 0.085 nan 8.290 nan 0.000 0.537 358 R N -0.154 120.419 120.500 0.122 0.000 2.096 358 R HA -0.084 4.256 4.340 0.000 0.000 0.240 358 R C 2.652 179.021 176.300 0.115 0.000 1.139 358 R CA 1.461 57.628 56.100 0.112 0.000 0.952 358 R CB -0.771 29.577 30.300 0.081 0.000 0.854 358 R HN 0.294 nan 8.270 nan 0.000 0.436 359 V N 0.952 120.922 119.914 0.093 0.000 2.237 359 V HA -0.261 3.859 4.120 0.000 0.000 0.245 359 V C 2.476 178.644 176.094 0.124 0.000 1.046 359 V CA 2.049 64.403 62.300 0.089 0.000 1.007 359 V CB -0.869 30.986 31.823 0.054 0.000 0.638 359 V HN 0.462 nan 8.190 nan 0.000 0.445 360 A N -0.156 122.726 122.820 0.103 0.000 1.883 360 A HA -0.193 4.127 4.320 0.000 0.000 0.217 360 A C 2.185 179.959 177.584 0.315 0.000 1.186 360 A CA 2.213 54.329 52.037 0.133 0.000 0.624 360 A CB -0.578 18.400 19.000 -0.037 0.000 0.822 360 A HN 0.510 nan 8.150 nan 0.000 0.444 361 I N -0.703 120.034 120.570 0.278 0.000 2.193 361 I HA -0.129 4.041 4.170 0.000 0.000 0.240 361 I C 2.786 179.133 176.117 0.384 0.000 1.084 361 I CA 1.066 62.585 61.300 0.365 0.000 1.365 361 I CB -0.801 37.405 38.000 0.345 0.000 1.064 361 I HN 0.391 nan 8.210 nan 0.000 0.410 362 G N 0.939 109.898 108.800 0.265 0.000 2.446 362 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 362 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 362 G C 1.801 176.822 174.900 0.202 0.000 1.168 362 G CA 0.498 45.724 45.100 0.210 0.000 0.771 362 G HN 0.263 nan 8.290 nan 0.000 0.551 363 R N -0.466 120.141 120.500 0.179 0.000 2.115 363 R HA 0.046 4.386 4.340 0.000 0.000 0.230 363 R C 2.467 178.833 176.300 0.109 0.000 1.111 363 R CA 0.882 57.066 56.100 0.140 0.000 0.976 363 R CB -0.528 29.854 30.300 0.136 0.000 0.870 363 R HN 0.402 nan 8.270 nan 0.000 0.445 364 L N 0.280 121.576 121.223 0.122 0.000 1.994 364 L HA -0.099 4.241 4.340 0.000 0.000 0.208 364 L C 1.854 178.636 176.870 -0.146 0.000 1.071 364 L CA 1.766 56.546 54.840 -0.100 0.000 0.745 364 L CB -0.504 41.439 42.059 -0.193 0.000 0.892 364 L HN -0.053 nan 8.230 nan 0.000 0.431 365 F N -0.200 119.756 119.950 0.010 0.000 2.259 365 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 365 F C 2.491 178.295 175.800 0.006 0.000 1.088 365 F CA 1.082 59.086 58.000 0.006 0.000 1.358 365 F CB -0.926 38.090 39.000 0.027 0.000 1.040 365 F HN 0.197 nan 8.300 nan 0.000 0.505 366 A N -0.426 122.498 122.820 0.174 0.000 1.933 366 A HA -0.257 4.063 4.320 0.000 0.000 0.218 366 A C 1.776 179.387 177.584 0.046 0.000 1.175 366 A CA 2.328 54.423 52.037 0.097 0.000 0.628 366 A CB -0.851 18.199 19.000 0.083 0.000 0.814 366 A HN 0.388 nan 8.150 nan 0.000 0.444 367 D N -1.441 118.967 120.400 0.013 0.000 2.216 367 D HA -0.003 4.637 4.640 0.000 0.000 0.208 367 D C 0.616 176.882 176.300 -0.056 0.000 0.960 367 D CA 0.531 54.517 54.000 -0.024 0.000 0.861 367 D CB 0.200 40.977 40.800 -0.039 0.000 0.985 367 D HN 0.099 nan 8.370 nan 0.000 0.493 368 R N 0.574 121.014 120.500 -0.100 0.000 2.505 368 R HA 0.250 4.590 4.340 0.000 0.000 0.284 368 R C -2.136 174.115 176.300 -0.082 0.000 1.324 368 R CA -1.722 54.308 56.100 -0.117 0.000 1.432 368 R CB 0.785 30.969 30.300 -0.193 0.000 1.107 368 R HN 0.169 nan 8.270 nan 0.000 0.587 369 P HA -0.082 nan 4.420 nan 0.000 0.225 369 P C 0.227 177.551 177.300 0.041 0.000 1.148 369 P CA 1.053 64.180 63.100 0.046 0.000 0.779 369 P CB 0.425 32.150 31.700 0.041 0.000 0.780 370 E N -0.985 119.212 120.200 -0.006 0.000 2.501 370 E HA 0.103 4.453 4.350 0.000 0.000 0.200 370 E C 0.220 176.802 176.600 -0.031 0.000 1.016 370 E CA -0.631 55.766 56.400 -0.005 0.000 0.921 370 E CB -0.111 29.582 29.700 -0.010 0.000 1.034 370 E HN 0.136 nan 8.360 nan 0.000 0.468 371 L N 1.949 123.124 121.223 -0.080 0.000 2.578 371 L HA 0.022 4.362 4.340 0.000 0.000 0.279 371 L C -0.377 176.462 176.870 -0.051 0.000 1.227 371 L CA 0.574 55.332 54.840 -0.136 0.000 0.900 371 L CB 0.321 42.176 42.059 -0.340 0.000 1.144 371 L HN 0.031 nan 8.230 nan 0.000 0.496 372 A N 5.311 128.101 122.820 -0.049 0.000 2.587 372 A HA 0.590 4.910 4.320 0.000 0.000 0.293 372 A C -0.920 176.651 177.584 -0.021 0.000 1.087 372 A CA -0.857 51.173 52.037 -0.012 0.000 0.692 372 A CB 0.782 19.781 19.000 -0.003 0.000 1.291 372 A HN 0.691 nan 8.150 nan 0.000 0.407 373 L N 0.803 122.025 121.223 -0.003 0.000 2.483 373 L HA 0.248 4.588 4.340 0.000 0.000 0.276 373 L C 1.437 178.298 176.870 -0.014 0.000 1.213 373 L CA 0.361 55.196 54.840 -0.008 0.000 0.843 373 L CB 1.054 43.116 42.059 0.005 0.000 1.107 373 L HN 0.945 nan 8.230 nan 0.000 0.487 374 A N 3.070 125.878 122.820 -0.019 0.000 2.348 374 A HA 0.376 4.696 4.320 0.000 0.000 0.224 374 A C 0.195 177.771 177.584 -0.014 0.000 1.227 374 A CA 0.181 52.206 52.037 -0.020 0.000 0.885 374 A CB 0.116 19.101 19.000 -0.026 0.000 0.933 374 A HN 0.494 nan 8.150 nan 0.000 0.506 375 V N -4.573 115.335 119.914 -0.011 0.000 3.160 375 V HA 0.902 5.022 4.120 0.000 0.000 0.310 375 V C 0.367 176.462 176.094 0.001 0.000 1.181 375 V CA -0.521 61.776 62.300 -0.006 0.000 1.047 375 V CB 0.821 32.639 31.823 -0.009 0.000 1.068 375 V HN 0.389 nan 8.190 nan 0.000 0.441 376 G N -0.320 108.484 108.800 0.006 0.000 2.569 376 G HA2 0.388 4.348 3.960 0.000 0.000 0.249 376 G HA3 0.388 4.348 3.960 0.000 0.000 0.249 376 G C 0.518 175.431 174.900 0.021 0.000 1.216 376 G CA -0.363 44.745 45.100 0.013 0.000 0.845 376 G HN 1.034 nan 8.290 nan 0.000 0.568 377 L N 0.415 121.655 121.223 0.029 0.000 2.079 377 L HA -0.118 4.222 4.340 0.000 0.000 0.210 377 L C 2.569 179.478 176.870 0.064 0.000 1.081 377 L CA 2.142 57.011 54.840 0.048 0.000 0.752 377 L CB -0.161 41.929 42.059 0.051 0.000 0.896 377 L HN 0.820 nan 8.230 nan 0.000 0.433 378 D N -1.271 119.160 120.400 0.052 0.000 2.347 378 D HA -0.196 4.444 4.640 0.000 0.000 0.215 378 D C 1.341 177.675 176.300 0.056 0.000 0.976 378 D CA 0.559 54.594 54.000 0.059 0.000 0.884 378 D CB -0.130 40.695 40.800 0.042 0.000 0.915 378 D HN 0.486 nan 8.370 nan 0.000 0.526 379 E N 0.201 120.425 120.200 0.040 0.000 2.435 379 E HA 0.117 4.467 4.350 0.000 0.000 0.195 379 E C 0.583 177.196 176.600 0.022 0.000 1.029 379 E CA -0.176 56.241 56.400 0.028 0.000 0.865 379 E CB 0.411 30.119 29.700 0.013 0.000 0.833 379 E HN 0.345 nan 8.360 nan 0.000 0.510 380 L N 1.847 123.086 121.223 0.026 0.000 2.453 380 L HA 0.072 4.412 4.340 0.000 0.000 0.272 380 L C -0.133 176.740 176.870 0.004 0.000 1.182 380 L CA -0.279 54.549 54.840 -0.021 0.000 0.858 380 L CB 0.836 42.867 42.059 -0.046 0.000 1.120 380 L HN -0.154 nan 8.230 nan 0.000 0.474 381 V N 3.948 123.820 119.914 -0.070 0.000 2.347 381 V HA 0.283 4.403 4.120 0.000 0.000 0.280 381 V C -0.411 175.626 176.094 -0.095 0.000 1.021 381 V CA -0.565 61.728 62.300 -0.013 0.000 0.847 381 V CB 0.949 32.759 31.823 -0.022 0.000 0.990 381 V HN 0.376 nan 8.190 nan 0.000 0.444 382 Y N 3.328 123.646 120.300 0.030 0.000 2.376 382 Y HA 0.541 5.091 4.550 -0.000 0.000 0.325 382 Y C 1.034 176.912 175.900 -0.037 0.000 1.199 382 Y CA -0.628 57.487 58.100 0.025 0.000 1.206 382 Y CB 1.038 39.543 38.460 0.075 0.000 1.229 382 Y HN 0.504 nan 8.280 nan 0.000 0.480 383 R N 1.648 122.211 120.500 0.104 0.000 2.643 383 R HA 0.250 4.590 4.340 0.000 0.000 0.270 383 R C -0.488 175.676 176.300 -0.226 0.000 1.061 383 R CA -0.311 55.763 56.100 -0.043 0.000 1.107 383 R CB 0.384 30.682 30.300 -0.003 0.000 0.999 383 R HN 0.534 nan 8.270 nan 0.000 0.460 384 R N 1.241 121.457 120.500 -0.473 0.000 2.204 384 R HA 0.222 4.562 4.340 0.000 0.000 0.341 384 R C -0.590 175.353 176.300 -0.595 0.000 1.035 384 R CA -0.173 55.270 56.100 -1.094 0.000 0.887 384 R CB 1.355 30.938 30.300 -1.194 0.000 1.114 384 R HN 0.438 nan 8.270 nan 0.000 0.473 385 S N 0.606 116.073 115.700 -0.388 0.000 2.543 385 S HA 0.115 4.585 4.470 0.000 0.000 0.273 385 S C 0.540 175.357 174.600 0.362 0.000 1.152 385 S CA -0.705 57.514 58.200 0.032 0.000 0.910 385 S CB 1.590 64.831 63.200 0.068 0.000 1.105 385 S HN 0.647 nan 8.310 nan 0.000 0.465 386 T N 2.384 117.145 114.554 0.344 0.000 3.144 386 T HA 0.177 4.527 4.350 0.000 0.000 0.249 386 T C 1.197 176.066 174.700 0.281 0.000 1.089 386 T CA 0.407 62.750 62.100 0.405 0.000 0.989 386 T CB -0.033 68.897 68.868 0.103 0.000 0.992 386 T HN 0.430 nan 8.240 nan 0.000 0.540 387 L N 0.266 121.623 121.223 0.224 0.000 2.467 387 L HA 0.587 4.927 4.340 0.000 0.000 0.213 387 L C 0.093 177.077 176.870 0.190 0.000 1.053 387 L CA 0.370 55.312 54.840 0.171 0.000 0.847 387 L CB 0.825 42.955 42.059 0.118 0.000 1.075 387 L HN 0.121 nan 8.230 nan 0.000 0.479 388 V N 0.686 120.723 119.914 0.206 0.000 2.604 388 V HA 0.477 4.597 4.120 0.000 0.000 0.305 388 V C -0.718 175.508 176.094 0.220 0.000 1.043 388 V CA -0.697 61.715 62.300 0.187 0.000 0.888 388 V CB 1.858 33.772 31.823 0.151 0.000 0.995 388 V HN 0.303 nan 8.190 nan 0.000 0.429 389 R N 3.524 124.145 120.500 0.202 0.000 2.247 389 R HA 0.700 5.040 4.340 0.000 0.000 0.329 389 R C -0.302 176.151 176.300 0.255 0.000 1.014 389 R CA 0.128 56.350 56.100 0.205 0.000 0.907 389 R CB 0.838 31.221 30.300 0.139 0.000 1.146 389 R HN 0.870 nan 8.270 nan 0.000 0.499 390 G N 3.529 112.525 108.800 0.326 0.000 2.759 390 G HA2 0.371 4.331 3.960 0.000 0.000 0.297 390 G HA3 0.371 4.331 3.960 0.000 0.000 0.297 390 G C -1.338 173.656 174.900 0.156 0.000 1.434 390 G CA -0.924 44.330 45.100 0.258 0.000 0.980 390 G HN 0.433 nan 8.290 nan 0.000 0.531 391 L N 1.220 122.384 121.223 -0.097 0.000 2.426 391 L HA 0.191 4.531 4.340 0.000 0.000 0.271 391 L C 1.728 178.510 176.870 -0.147 0.000 1.169 391 L CA -0.473 54.160 54.840 -0.344 0.000 0.836 391 L CB 1.228 43.070 42.059 -0.360 0.000 1.112 391 L HN 0.570 nan 8.230 nan 0.000 0.465 392 S N 1.281 116.890 115.700 -0.152 0.000 2.371 392 S HA 0.073 4.543 4.470 0.000 0.000 0.224 392 S C 0.579 175.119 174.600 -0.099 0.000 1.029 392 S CA 0.960 59.102 58.200 -0.097 0.000 0.978 392 S CB 0.068 63.217 63.200 -0.085 0.000 0.833 392 S HN 0.557 nan 8.310 nan 0.000 0.466 393 R N -0.820 119.613 120.500 -0.112 0.000 2.764 393 R HA 0.537 4.877 4.340 0.000 0.000 0.270 393 R C -1.302 174.941 176.300 -0.094 0.000 1.014 393 R CA -0.348 55.699 56.100 -0.089 0.000 0.904 393 R CB 1.597 31.850 30.300 -0.077 0.000 1.236 393 R HN 0.106 nan 8.270 nan 0.000 0.466 394 M N 2.535 122.096 119.600 -0.065 0.000 2.037 394 M HA 0.341 4.821 4.480 0.000 0.000 0.255 394 M C -2.735 173.539 176.300 -0.044 0.000 0.914 394 M CA -1.819 53.446 55.300 -0.058 0.000 0.986 394 M CB 1.924 34.498 32.600 -0.044 0.000 1.947 394 M HN 0.189 nan 8.290 nan 0.000 0.419 395 P HA 0.160 nan 4.420 nan 0.000 0.270 395 P C -0.829 176.448 177.300 -0.038 0.000 1.242 395 P CA -0.120 62.957 63.100 -0.039 0.000 0.768 395 P CB 0.509 32.189 31.700 -0.034 0.000 0.820 396 V N 1.032 120.919 119.914 -0.046 0.000 2.960 396 V HA 0.716 4.836 4.120 0.000 0.000 0.315 396 V C -0.238 175.822 176.094 -0.057 0.000 1.087 396 V CA -0.670 61.597 62.300 -0.055 0.000 0.982 396 V CB 2.040 33.813 31.823 -0.082 0.000 1.039 396 V HN 0.273 nan 8.190 nan 0.000 0.437 397 T N 3.227 117.746 114.554 -0.057 0.000 2.758 397 T HA 0.404 4.754 4.350 0.000 0.000 0.285 397 T C 0.536 175.188 174.700 -0.080 0.000 0.981 397 T CA -0.157 61.908 62.100 -0.058 0.000 0.965 397 T CB 1.369 70.213 68.868 -0.041 0.000 0.927 397 T HN 0.768 nan 8.240 nan 0.000 0.448 398 M N 2.821 122.367 119.600 -0.090 0.000 2.200 398 M HA 0.246 4.726 4.480 0.000 0.000 0.265 398 M C 1.226 177.463 176.300 -0.105 0.000 1.066 398 M CA 1.436 56.664 55.300 -0.121 0.000 1.127 398 M CB -0.486 32.041 32.600 -0.122 0.000 1.379 398 M HN 1.004 nan 8.290 nan 0.000 0.420 399 G N -0.063 108.693 108.800 -0.073 0.000 2.829 399 G HA2 -0.148 3.812 3.960 0.000 0.000 0.628 399 G HA3 -0.148 3.812 3.960 0.000 0.000 0.628 399 G C -2.746 172.121 174.900 -0.055 0.000 1.412 399 G CA -0.612 44.454 45.100 -0.056 0.000 0.864 399 G HN 0.328 nan 8.290 nan 0.000 0.544 400 P HA 0.336 nan 4.420 nan 0.000 0.274 400 P C 0.317 177.594 177.300 -0.037 0.000 1.231 400 P CA -0.288 62.792 63.100 -0.034 0.000 0.790 400 P CB 0.707 32.393 31.700 -0.023 0.000 0.951 401 R N 0.471 120.950 120.500 -0.035 0.000 2.801 401 R HA 0.399 4.739 4.340 0.000 0.000 0.273 401 R C 0.823 177.110 176.300 -0.021 0.000 1.080 401 R CA -0.004 56.076 56.100 -0.033 0.000 1.197 401 R CB 0.220 30.503 30.300 -0.029 0.000 1.109 401 R HN 0.508 nan 8.270 nan 0.000 0.535 402 S N 0.000 115.691 115.700 -0.016 0.000 2.498 402 S HA 0.000 4.470 4.470 0.000 0.000 0.327 402 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 402 S CB 0.000 63.202 63.200 0.003 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517