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 2cgn_1_A DATA FIRST_RESID 3 DATA SEQUENCE ATAAEAVASG SGEPREEAGA LGPAWDESQL RSYSFPTRPI PRLSQSDPRA DATA SEQUENCE EELIENEEPV VLTDTNLVYP ALKWDLEYLQ ENIGNGDFSV YSASTHKFLY DATA SEQUENCE YDEKKMANFX XXXXXXNREE MKFHEFVEKL QDIQQRXXEE RLYLQQTLND DATA SEQUENCE TVGRKIVMDF LGFNWNWINK QQGKRGWGQL TSNLLLIGME GNVTPAHYDE DATA SEQUENCE QQNFFAQIKG YKRCILFPPD QFECLYPYPV HHPCDRQSQV DFDNPDYERF DATA SEQUENCE PNFQNVVGYE TVVGPGDVLY IPMYWWHHIE SLLNGGITIT VNFWYKGAPT DATA SEQUENCE PKRIEYPLKA HQKVAIMRNI EKMLGEALGN PQEVGPLLNT MIKGRYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.579 177.584 -0.008 0.000 1.274 3 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 3 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 4 T N -0.459 114.091 114.554 -0.007 0.000 3.953 4 T HA 0.182 4.533 4.350 0.001 0.000 0.473 4 T C 1.937 176.634 174.700 -0.005 0.000 0.961 4 T CA 3.815 65.912 62.100 -0.005 0.000 1.166 4 T CB -0.783 68.082 68.868 -0.005 0.000 1.128 4 T HN 2.602 nan 8.240 nan 0.000 0.464 5 A N -0.352 122.466 122.820 -0.004 0.000 1.692 5 A HA -0.007 4.314 4.320 0.001 0.000 0.227 5 A C 1.335 178.919 177.584 -0.000 0.000 0.391 5 A CA 2.274 54.310 52.037 -0.002 0.000 1.099 5 A CB -2.205 16.794 19.000 -0.002 0.000 1.456 5 A HN 2.865 nan 8.150 nan 0.000 0.714 6 A N -2.156 120.663 122.820 -0.001 0.000 1.856 6 A HA 0.237 4.558 4.320 0.001 0.000 0.234 6 A C 0.311 177.896 177.584 0.002 0.000 1.328 6 A CA 1.909 53.946 52.037 -0.000 0.000 0.673 6 A CB -1.671 17.328 19.000 -0.000 0.000 1.190 6 A HN 2.329 nan 8.150 nan 0.000 0.248 7 E N 1.143 121.345 120.200 0.002 0.000 3.454 7 E HA 0.581 4.932 4.350 0.001 0.000 0.208 7 E C 1.184 177.788 176.600 0.006 0.000 1.153 7 E CA 0.872 57.275 56.400 0.004 0.000 1.553 7 E CB -0.779 28.923 29.700 0.004 0.000 1.423 7 E HN 2.443 nan 8.360 nan 0.000 0.662 8 A N 0.357 123.180 122.820 0.006 0.000 2.905 8 A HA -0.175 4.146 4.320 0.001 0.000 0.260 8 A C 1.250 178.841 177.584 0.012 0.000 1.398 8 A CA 0.917 52.960 52.037 0.009 0.000 0.840 8 A CB -2.483 16.523 19.000 0.010 0.000 1.059 8 A HN 0.314 nan 8.150 nan 0.000 0.647 9 V N -1.104 118.816 119.914 0.009 0.000 3.573 9 V HA 0.168 4.289 4.120 0.001 0.000 0.270 9 V C 1.996 178.091 176.094 0.002 0.000 1.221 9 V CA 1.546 63.852 62.300 0.009 0.000 1.163 9 V CB -0.107 31.720 31.823 0.007 0.000 0.847 9 V HN 1.395 nan 8.190 nan 0.000 0.468 10 A N 0.445 123.267 122.820 0.004 0.000 2.840 10 A HA 0.218 4.539 4.320 0.001 0.000 0.269 10 A C 1.742 179.339 177.584 0.021 0.000 1.439 10 A CA 0.473 52.514 52.037 0.006 0.000 1.083 10 A CB -0.584 18.420 19.000 0.006 0.000 1.019 10 A HN 0.529 nan 8.150 nan 0.000 0.607 11 S N -0.806 114.911 115.700 0.027 0.000 2.603 11 S HA 0.328 4.798 4.470 0.001 0.000 0.229 11 S C 1.446 176.084 174.600 0.063 0.000 0.972 11 S CA 0.369 58.594 58.200 0.042 0.000 0.935 11 S CB -0.775 62.451 63.200 0.043 0.000 0.769 11 S HN 1.778 nan 8.310 nan 0.000 0.536 12 G N 2.461 111.298 108.800 0.061 0.000 2.594 12 G HA2 -0.397 3.563 3.960 0.001 0.000 0.297 12 G HA3 -0.397 3.563 3.960 0.001 0.000 0.297 12 G C 0.971 175.933 174.900 0.104 0.000 1.273 12 G CA 0.911 46.060 45.100 0.081 0.000 0.974 12 G HN 1.179 nan 8.290 nan 0.000 0.552 13 S N 0.399 116.179 115.700 0.133 0.000 2.528 13 S HA 0.469 4.939 4.470 0.001 0.000 0.219 13 S C 1.725 176.466 174.600 0.236 0.000 0.985 13 S CA 1.083 59.378 58.200 0.160 0.000 0.914 13 S CB -0.020 63.243 63.200 0.105 0.000 0.776 13 S HN 2.823 nan 8.310 nan 0.000 0.526 14 G N 2.054 110.989 108.800 0.225 0.000 2.631 14 G HA2 -0.097 3.864 3.960 0.001 0.000 0.504 14 G HA3 -0.097 3.864 3.960 0.001 0.000 0.504 14 G C -0.722 174.272 174.900 0.157 0.000 1.306 14 G CA -0.516 44.684 45.100 0.167 0.000 0.897 14 G HN 0.793 nan 8.290 nan 0.000 0.520 15 E N 0.563 120.791 120.200 0.046 0.000 2.417 15 E HA 0.439 4.790 4.350 0.001 0.000 0.261 15 E C -2.132 174.373 176.600 -0.158 0.000 1.000 15 E CA -0.868 55.494 56.400 -0.063 0.000 0.919 15 E CB 0.275 29.939 29.700 -0.059 0.000 0.955 15 E HN 0.335 nan 8.360 nan 0.000 0.455 16 P HA -0.008 nan 4.420 nan 0.000 0.267 16 P C -0.564 176.496 177.300 -0.401 0.000 1.200 16 P CA -0.080 62.527 63.100 -0.823 0.000 0.772 16 P CB 0.531 31.257 31.700 -1.624 0.000 0.855 17 R N 1.781 122.141 120.500 -0.234 0.000 2.679 17 R HA 0.098 4.439 4.340 0.001 0.000 0.268 17 R C 0.431 176.649 176.300 -0.138 0.000 1.044 17 R CA -0.071 55.977 56.100 -0.086 0.000 1.105 17 R CB 0.251 30.590 30.300 0.065 0.000 0.989 17 R HN 0.459 nan 8.270 nan 0.000 0.447 18 E N 2.654 122.806 120.200 -0.081 0.000 2.229 18 E HA 0.049 4.400 4.350 0.001 0.000 0.283 18 E C -0.451 176.134 176.600 -0.024 0.000 1.030 18 E CA -0.062 56.297 56.400 -0.068 0.000 0.836 18 E CB 1.050 30.717 29.700 -0.054 0.000 1.068 18 E HN 0.402 nan 8.360 nan 0.000 0.401 19 E N 0.936 121.127 120.200 -0.015 0.000 2.354 19 E HA 0.334 4.685 4.350 0.001 0.000 0.269 19 E C -0.134 176.473 176.600 0.011 0.000 1.036 19 E CA -0.510 55.903 56.400 0.022 0.000 0.876 19 E CB 1.006 30.733 29.700 0.045 0.000 1.009 19 E HN 0.531 nan 8.360 nan 0.000 0.416 20 A N 2.073 124.904 122.820 0.018 0.000 2.613 20 A HA 0.265 4.586 4.320 0.001 0.000 0.230 20 A C 1.208 178.797 177.584 0.007 0.000 1.051 20 A CA 0.796 52.839 52.037 0.010 0.000 0.754 20 A CB -0.486 18.522 19.000 0.013 0.000 0.979 20 A HN 0.920 nan 8.150 nan 0.000 0.510 21 G N 0.265 109.066 108.800 0.002 0.000 2.221 21 G HA2 0.160 4.120 3.960 0.001 0.000 0.265 21 G HA3 0.160 4.120 3.960 0.001 0.000 0.265 21 G C 1.046 175.945 174.900 -0.001 0.000 1.041 21 G CA 1.074 46.175 45.100 0.001 0.000 0.807 21 G HN 2.707 nan 8.290 nan 0.000 0.502 22 A N -2.117 120.699 122.820 -0.006 0.000 2.783 22 A HA -0.232 4.088 4.320 0.001 0.000 0.292 22 A C 1.539 179.117 177.584 -0.011 0.000 1.495 22 A CA 1.752 53.782 52.037 -0.012 0.000 0.787 22 A CB -1.654 17.339 19.000 -0.011 0.000 1.017 22 A HN 1.421 nan 8.150 nan 0.000 0.516 23 L N -0.884 120.335 121.223 -0.006 0.000 2.627 23 L HA 0.361 4.702 4.340 0.001 0.000 0.233 23 L C 1.498 178.361 176.870 -0.012 0.000 1.144 23 L CA 0.660 55.500 54.840 -0.001 0.000 0.892 23 L CB -0.852 41.215 42.059 0.014 0.000 1.039 23 L HN 1.463 nan 8.230 nan 0.000 0.442 24 G N 0.262 109.044 108.800 -0.029 0.000 2.710 24 G HA2 -0.163 3.798 3.960 0.001 0.000 0.668 24 G HA3 -0.163 3.798 3.960 0.001 0.000 0.668 24 G C -2.880 171.969 174.900 -0.084 0.000 1.320 24 G CA -1.234 43.835 45.100 -0.052 0.000 0.860 24 G HN -0.024 nan 8.290 nan 0.000 0.538 25 P HA 0.412 nan 4.420 nan 0.000 0.267 25 P C 1.056 178.212 177.300 -0.239 0.000 1.209 25 P CA 0.745 63.708 63.100 -0.229 0.000 0.763 25 P CB 0.938 32.477 31.700 -0.268 0.000 0.816 26 A N 5.072 127.718 122.820 -0.291 0.000 1.884 26 A HA -0.103 4.218 4.320 0.001 0.000 0.219 26 A C 0.659 178.029 177.584 -0.356 0.000 1.197 26 A CA 1.356 53.216 52.037 -0.295 0.000 0.637 26 A CB -0.816 18.035 19.000 -0.248 0.000 0.827 26 A HN 0.734 nan 8.150 nan 0.000 0.450 27 W N -3.350 117.733 121.300 -0.362 0.000 3.018 27 W HA 0.702 5.363 4.660 0.001 0.000 0.352 27 W C -1.785 174.646 176.519 -0.146 0.000 1.230 27 W CA -0.912 56.264 57.345 -0.282 0.000 1.162 27 W CB 0.461 29.712 29.460 -0.348 0.000 1.483 27 W HN 0.078 nan 8.180 nan 0.000 0.584 28 D N 0.688 121.191 120.400 0.171 0.000 2.481 28 D HA 0.133 4.773 4.640 0.001 0.000 0.244 28 D C 1.010 177.464 176.300 0.256 0.000 1.057 28 D CA -0.315 53.717 54.000 0.054 0.000 0.848 28 D CB 2.256 43.067 40.800 0.020 0.000 1.388 28 D HN 0.249 nan 8.370 nan 0.000 0.475 29 E N 0.921 121.218 120.200 0.162 0.000 2.114 29 E HA -0.199 4.152 4.350 0.001 0.000 0.199 29 E C 1.784 178.467 176.600 0.138 0.000 1.008 29 E CA 1.358 57.883 56.400 0.209 0.000 0.810 29 E CB -0.529 29.234 29.700 0.106 0.000 0.739 29 E HN 0.588 nan 8.360 nan 0.000 0.456 30 S N 0.608 116.358 115.700 0.084 0.000 2.462 30 S HA -0.217 4.254 4.470 0.001 0.000 0.243 30 S C 1.677 176.315 174.600 0.064 0.000 1.003 30 S CA 1.112 59.344 58.200 0.054 0.000 0.970 30 S CB -0.296 62.925 63.200 0.036 0.000 0.762 30 S HN 0.312 nan 8.310 nan 0.000 0.510 31 Q N 0.179 120.045 119.800 0.110 0.000 2.403 31 Q HA 0.345 4.686 4.340 0.001 0.000 0.203 31 Q C -0.075 175.967 176.000 0.070 0.000 0.932 31 Q CA 0.050 55.911 55.803 0.098 0.000 0.945 31 Q CB 0.024 28.846 28.738 0.140 0.000 1.045 31 Q HN 0.583 nan 8.270 nan 0.000 0.511 32 L N 1.185 122.448 121.223 0.066 0.000 2.357 32 L HA 0.324 4.665 4.340 0.001 0.000 0.273 32 L C 0.357 177.214 176.870 -0.022 0.000 1.080 32 L CA -0.573 54.288 54.840 0.035 0.000 0.803 32 L CB 0.925 43.013 42.059 0.049 0.000 1.174 32 L HN 0.021 nan 8.230 nan 0.000 0.443 33 R N 0.766 121.234 120.500 -0.052 0.000 2.679 33 R HA 0.227 4.568 4.340 0.001 0.000 0.269 33 R C -0.102 175.924 176.300 -0.458 0.000 1.076 33 R CA -0.295 55.666 56.100 -0.232 0.000 1.160 33 R CB 0.807 30.982 30.300 -0.209 0.000 1.054 33 R HN 0.719 nan 8.270 nan 0.000 0.507 34 S N 1.267 116.649 115.700 -0.530 0.000 2.433 34 S HA 0.465 4.936 4.470 0.001 0.000 0.310 34 S C -1.031 173.214 174.600 -0.591 0.000 1.097 34 S CA -0.779 57.163 58.200 -0.429 0.000 1.103 34 S CB 0.631 63.707 63.200 -0.206 0.000 0.992 34 S HN 0.405 nan 8.310 nan 0.000 0.469 35 Y N 0.890 121.090 120.300 -0.167 0.000 2.686 35 Y HA 0.539 5.090 4.550 0.001 0.000 0.330 35 Y C 1.694 177.356 175.900 -0.395 0.000 1.082 35 Y CA -1.141 56.775 58.100 -0.306 0.000 1.158 35 Y CB 1.395 39.461 38.460 -0.657 0.000 1.333 35 Y HN 0.748 nan 8.280 nan 0.000 0.519 36 S N -0.401 115.212 115.700 -0.145 0.000 2.528 36 S HA 0.137 4.608 4.470 0.001 0.000 0.219 36 S C -0.175 174.376 174.600 -0.081 0.000 0.985 36 S CA 0.058 58.265 58.200 0.011 0.000 0.914 36 S CB -0.735 62.653 63.200 0.314 0.000 0.776 36 S HN 0.390 nan 8.310 nan 0.000 0.526 37 F N 1.009 120.978 119.950 0.031 0.000 2.579 37 F HA 0.912 5.440 4.527 0.001 0.000 0.324 37 F C -2.909 172.884 175.800 -0.013 0.000 1.058 37 F CA -3.222 54.733 58.000 -0.075 0.000 0.944 37 F CB -0.097 38.754 39.000 -0.249 0.000 1.245 37 F HN -0.220 nan 8.300 nan 0.000 0.477 38 P HA 0.435 nan 4.420 nan 0.000 0.279 38 P C -1.112 176.306 177.300 0.195 0.000 1.252 38 P CA -0.329 62.849 63.100 0.130 0.000 0.811 38 P CB 1.781 33.513 31.700 0.055 0.000 1.035 39 T N -1.654 112.960 114.554 0.101 0.000 2.903 39 T HA 0.723 5.074 4.350 0.001 0.000 0.299 39 T C -0.303 174.382 174.700 -0.024 0.000 1.093 39 T CA -1.046 61.084 62.100 0.050 0.000 1.002 39 T CB 1.984 70.912 68.868 0.098 0.000 1.127 39 T HN 0.707 nan 8.240 nan 0.000 0.488 40 R N 0.356 120.788 120.500 -0.114 0.000 2.803 40 R HA 0.771 5.111 4.340 0.001 0.000 0.276 40 R C -3.096 173.202 176.300 -0.003 0.000 0.978 40 R CA -2.335 53.710 56.100 -0.092 0.000 0.939 40 R CB 1.107 31.293 30.300 -0.191 0.000 1.179 40 R HN 0.305 nan 8.270 nan 0.000 0.472 41 P HA 0.107 nan 4.420 nan 0.000 0.271 41 P C -0.255 177.147 177.300 0.170 0.000 1.220 41 P CA -0.128 63.039 63.100 0.112 0.000 0.768 41 P CB 0.507 32.266 31.700 0.098 0.000 0.848 42 I N 5.340 126.016 120.570 0.177 0.000 2.710 42 I HA 0.044 4.215 4.170 0.001 0.000 0.286 42 I C -1.652 174.532 176.117 0.112 0.000 1.181 42 I CA -1.591 59.801 61.300 0.153 0.000 1.430 42 I CB -0.340 37.715 38.000 0.091 0.000 1.367 42 I HN 0.205 nan 8.210 nan 0.000 0.577 43 P HA 0.173 nan 4.420 nan 0.000 0.271 43 P C -0.979 176.360 177.300 0.065 0.000 1.216 43 P CA -0.207 62.940 63.100 0.078 0.000 0.776 43 P CB 0.438 32.181 31.700 0.071 0.000 0.881 44 R N 2.845 123.381 120.500 0.059 0.000 2.265 44 R HA 0.582 4.923 4.340 0.001 0.000 0.328 44 R C -0.386 175.932 176.300 0.030 0.000 0.969 44 R CA -0.533 55.595 56.100 0.047 0.000 0.832 44 R CB 0.592 30.927 30.300 0.057 0.000 1.139 44 R HN 0.488 nan 8.270 nan 0.000 0.457 45 L N 0.585 121.817 121.223 0.015 0.000 2.376 45 L HA 0.398 4.739 4.340 0.001 0.000 0.258 45 L C 0.133 176.986 176.870 -0.028 0.000 1.013 45 L CA -0.971 53.870 54.840 0.002 0.000 0.822 45 L CB 2.265 44.333 42.059 0.015 0.000 1.388 45 L HN 0.477 nan 8.230 nan 0.000 0.413 46 S N 0.573 116.253 115.700 -0.034 0.000 2.562 46 S HA -0.019 4.452 4.470 0.001 0.000 0.281 46 S C 0.839 175.403 174.600 -0.061 0.000 1.333 46 S CA -0.200 57.963 58.200 -0.062 0.000 1.052 46 S CB 0.964 64.130 63.200 -0.056 0.000 0.884 46 S HN 0.731 nan 8.310 nan 0.000 0.506 47 Q N 3.276 123.006 119.800 -0.116 0.000 2.297 47 Q HA -0.117 4.224 4.340 0.001 0.000 0.208 47 Q C 1.492 177.480 176.000 -0.020 0.000 0.981 47 Q CA 2.177 57.922 55.803 -0.097 0.000 0.876 47 Q CB -0.519 28.037 28.738 -0.303 0.000 0.921 47 Q HN 0.827 nan 8.270 nan 0.000 0.446 48 S N -0.731 114.945 115.700 -0.040 0.000 2.575 48 S HA 0.041 4.512 4.470 0.001 0.000 0.215 48 S C 0.368 174.961 174.600 -0.011 0.000 0.966 48 S CA -0.285 57.905 58.200 -0.018 0.000 0.911 48 S CB 0.127 63.307 63.200 -0.032 0.000 0.780 48 S HN 0.201 nan 8.310 nan 0.000 0.514 49 D N 3.429 123.823 120.400 -0.010 0.000 2.358 49 D HA 0.215 4.856 4.640 0.001 0.000 0.258 49 D C -1.757 174.545 176.300 0.004 0.000 1.223 49 D CA -1.892 52.106 54.000 -0.003 0.000 0.886 49 D CB 1.565 42.364 40.800 -0.001 0.000 1.120 49 D HN 0.072 nan 8.370 nan 0.000 0.482 50 P HA -0.048 nan 4.420 nan 0.000 0.225 50 P C 1.190 178.493 177.300 0.006 0.000 1.148 50 P CA 0.716 63.816 63.100 -0.000 0.000 0.779 50 P CB 0.300 31.998 31.700 -0.004 0.000 0.780 51 R N -0.253 120.254 120.500 0.012 0.000 2.096 51 R HA -0.078 4.263 4.340 0.001 0.000 0.235 51 R C 2.238 178.552 176.300 0.024 0.000 1.127 51 R CA 1.568 57.680 56.100 0.020 0.000 0.968 51 R CB -0.902 29.413 30.300 0.024 0.000 0.861 51 R HN 0.167 nan 8.270 nan 0.000 0.440 52 A N 1.125 123.960 122.820 0.025 0.000 1.898 52 A HA -0.137 4.184 4.320 0.001 0.000 0.216 52 A C 1.839 179.440 177.584 0.028 0.000 1.181 52 A CA 1.118 53.178 52.037 0.038 0.000 0.620 52 A CB -0.212 18.814 19.000 0.044 0.000 0.819 52 A HN 0.157 nan 8.150 nan 0.000 0.442 53 E N -0.169 120.036 120.200 0.010 0.000 2.160 53 E HA -0.233 4.118 4.350 0.001 0.000 0.195 53 E C 1.861 178.444 176.600 -0.028 0.000 0.991 53 E CA 1.389 57.773 56.400 -0.027 0.000 0.810 53 E CB -0.241 29.435 29.700 -0.041 0.000 0.742 53 E HN 0.863 nan 8.360 nan 0.000 0.466 54 E N 0.664 120.862 120.200 -0.003 0.000 2.028 54 E HA -0.126 4.225 4.350 0.001 0.000 0.190 54 E C 2.364 178.979 176.600 0.025 0.000 0.984 54 E CA 0.456 56.861 56.400 0.009 0.000 0.800 54 E CB -0.015 29.695 29.700 0.017 0.000 0.758 54 E HN 0.125 nan 8.360 nan 0.000 0.448 55 L N 0.788 122.032 121.223 0.036 0.000 1.971 55 L HA -0.270 4.071 4.340 0.001 0.000 0.215 55 L C 2.626 179.540 176.870 0.074 0.000 1.072 55 L CA 1.452 56.324 54.840 0.054 0.000 0.758 55 L CB -0.534 41.559 42.059 0.056 0.000 0.889 55 L HN 0.279 nan 8.230 nan 0.000 0.433 56 I N -0.551 120.035 120.570 0.027 0.000 2.226 56 I HA -0.269 3.901 4.170 0.001 0.000 0.245 56 I C 2.629 178.736 176.117 -0.017 0.000 1.100 56 I CA 1.161 62.408 61.300 -0.087 0.000 1.374 56 I CB -0.361 37.461 38.000 -0.297 0.000 1.057 56 I HN 0.301 nan 8.210 nan 0.000 0.413 57 E N 1.672 121.856 120.200 -0.027 0.000 2.085 57 E HA -0.238 4.113 4.350 0.001 0.000 0.194 57 E C 1.637 178.277 176.600 0.067 0.000 0.994 57 E CA 1.613 58.008 56.400 -0.009 0.000 0.801 57 E CB -0.279 29.408 29.700 -0.021 0.000 0.743 57 E HN 0.374 nan 8.360 nan 0.000 0.453 58 N N 0.848 119.598 118.700 0.083 0.000 2.383 58 N HA -0.027 4.714 4.740 0.001 0.000 0.192 58 N C -0.752 174.858 175.510 0.167 0.000 1.141 58 N CA 0.543 53.660 53.050 0.113 0.000 0.851 58 N CB 0.227 38.770 38.487 0.093 0.000 0.976 58 N HN 0.268 nan 8.380 nan 0.000 0.465 59 E N 0.616 120.946 120.200 0.217 0.000 2.271 59 E HA -0.195 4.156 4.350 0.001 0.000 0.223 59 E C -0.844 175.796 176.600 0.066 0.000 1.223 59 E CA 0.700 57.252 56.400 0.254 0.000 0.704 59 E CB -1.482 28.391 29.700 0.288 0.000 1.194 59 E HN 0.512 nan 8.360 nan 0.000 0.375 60 E N 0.422 120.612 120.200 -0.016 0.000 2.266 60 E HA 0.343 4.694 4.350 0.001 0.000 0.268 60 E C -2.437 173.910 176.600 -0.421 0.000 0.879 60 E CA -2.367 53.831 56.400 -0.337 0.000 0.762 60 E CB 2.089 31.737 29.700 -0.086 0.000 1.199 60 E HN -0.069 nan 8.360 nan 0.000 0.422 61 P HA 0.018 nan 4.420 nan 0.000 0.269 61 P C -0.809 176.400 177.300 -0.151 0.000 1.209 61 P CA -0.007 62.765 63.100 -0.545 0.000 0.776 61 P CB 0.925 32.246 31.700 -0.632 0.000 0.876 62 V N 3.268 123.197 119.914 0.025 0.000 3.048 62 V HA 0.265 4.386 4.120 0.001 0.000 0.303 62 V C -1.062 175.096 176.094 0.107 0.000 1.214 62 V CA -0.897 61.449 62.300 0.076 0.000 0.984 62 V CB 2.746 34.637 31.823 0.114 0.000 1.054 62 V HN 0.183 nan 8.190 nan 0.000 0.430 63 V N 7.221 127.179 119.914 0.074 0.000 2.364 63 V HA 0.463 4.583 4.120 0.001 0.000 0.272 63 V C -0.077 176.038 176.094 0.035 0.000 1.036 63 V CA -0.350 61.990 62.300 0.068 0.000 0.880 63 V CB 1.251 33.110 31.823 0.060 0.000 0.991 63 V HN 0.667 nan 8.190 nan 0.000 0.460 64 L N 5.072 126.296 121.223 0.001 0.000 2.264 64 L HA 0.373 4.714 4.340 0.001 0.000 0.289 64 L C 1.446 178.230 176.870 -0.143 0.000 1.044 64 L CA -0.206 54.574 54.840 -0.100 0.000 0.807 64 L CB 1.553 43.488 42.059 -0.207 0.000 1.192 64 L HN 0.816 nan 8.230 nan 0.000 0.425 65 T N -3.253 111.228 114.554 -0.122 0.000 3.057 65 T HA -0.005 4.345 4.350 0.001 0.000 0.254 65 T C 0.608 175.215 174.700 -0.155 0.000 1.094 65 T CA 0.498 62.539 62.100 -0.100 0.000 1.088 65 T CB -0.062 68.774 68.868 -0.053 0.000 0.934 65 T HN 0.672 nan 8.240 nan 0.000 0.497 66 D N 1.140 121.406 120.400 -0.224 0.000 2.760 66 D HA 0.079 4.720 4.640 0.001 0.000 0.314 66 D C 1.291 177.363 176.300 -0.381 0.000 1.464 66 D CA 0.134 53.986 54.000 -0.247 0.000 0.797 66 D CB -0.287 40.402 40.800 -0.185 0.000 1.149 66 D HN 0.384 nan 8.370 nan 0.000 0.455 67 T N -3.120 111.116 114.554 -0.530 0.000 2.985 67 T HA -0.079 4.272 4.350 0.001 0.000 0.266 67 T C 0.975 175.321 174.700 -0.591 0.000 1.076 67 T CA 0.358 61.975 62.100 -0.806 0.000 1.135 67 T CB -0.417 67.691 68.868 -1.267 0.000 0.890 67 T HN 0.130 nan 8.240 nan 0.000 0.480 68 N N 0.341 118.780 118.700 -0.435 0.000 2.747 68 N HA -0.137 4.604 4.740 0.001 0.000 0.249 68 N C 0.619 175.931 175.510 -0.331 0.000 1.107 68 N CA 0.762 53.620 53.050 -0.321 0.000 0.707 68 N CB -1.513 36.755 38.487 -0.365 0.000 1.054 68 N HN 0.381 nan 8.380 nan 0.000 0.555 69 L N 1.030 121.972 121.223 -0.468 0.000 1.989 69 L HA -0.109 4.232 4.340 0.001 0.000 0.211 69 L C 1.768 178.258 176.870 -0.633 0.000 1.071 69 L CA 2.488 56.992 54.840 -0.560 0.000 0.749 69 L CB -0.276 41.377 42.059 -0.677 0.000 0.890 69 L HN 0.279 nan 8.230 nan 0.000 0.431 70 V N -3.900 115.623 119.914 -0.652 0.000 2.915 70 V HA 0.141 4.262 4.120 0.001 0.000 0.364 70 V C 1.589 177.409 176.094 -0.457 0.000 1.354 70 V CA -0.390 61.342 62.300 -0.947 0.000 1.213 70 V CB -1.329 29.835 31.823 -1.097 0.000 1.268 70 V HN 0.452 nan 8.190 nan 0.000 0.557 71 Y N 3.247 123.331 120.300 -0.360 0.000 2.062 71 Y HA -0.130 4.419 4.550 -0.002 0.000 0.276 71 Y C -0.544 175.247 175.900 -0.182 0.000 1.189 71 Y CA 2.935 60.892 58.100 -0.237 0.000 1.130 71 Y CB -1.474 36.886 38.460 -0.168 0.000 0.959 71 Y HN 0.404 nan 8.280 nan 0.000 0.499 72 P HA -0.026 nan 4.420 nan 0.000 0.226 72 P C 0.910 178.035 177.300 -0.290 0.000 1.153 72 P CA 1.850 64.837 63.100 -0.189 0.000 0.777 72 P CB -0.282 31.471 31.700 0.088 0.000 0.794 73 A N -0.970 121.532 122.820 -0.531 0.000 2.238 73 A HA 0.052 4.372 4.320 0.001 0.000 0.208 73 A C 1.917 179.008 177.584 -0.823 0.000 1.177 73 A CA 0.328 51.544 52.037 -1.368 0.000 0.804 73 A CB -1.248 16.607 19.000 -1.908 0.000 0.823 73 A HN 0.118 nan 8.150 nan 0.000 0.482 74 L N 0.141 121.058 121.223 -0.510 0.000 2.131 74 L HA -0.217 4.124 4.340 0.001 0.000 0.210 74 L C 2.607 179.342 176.870 -0.224 0.000 1.092 74 L CA 1.771 56.413 54.840 -0.330 0.000 0.759 74 L CB -0.457 41.422 42.059 -0.300 0.000 0.903 74 L HN 0.570 nan 8.230 nan 0.000 0.435 75 K N -0.767 119.485 120.400 -0.247 0.000 2.211 75 K HA -0.177 4.144 4.320 0.001 0.000 0.204 75 K C 0.045 176.620 176.600 -0.042 0.000 1.047 75 K CA 0.423 56.602 56.287 -0.181 0.000 0.935 75 K CB -0.480 31.850 32.500 -0.283 0.000 0.728 75 K HN 0.042 nan 8.250 nan 0.000 0.452 76 W N 3.539 124.706 121.300 -0.222 0.000 2.293 76 W HA -0.000 4.660 4.660 0.001 0.000 0.342 76 W C 0.455 176.987 176.519 0.022 0.000 1.274 76 W CA -0.148 57.171 57.345 -0.043 0.000 1.290 76 W CB -0.108 29.397 29.460 0.075 0.000 1.176 76 W HN 0.450 nan 8.180 nan 0.000 0.570 77 D N -0.721 119.867 120.400 0.313 0.000 2.851 77 D HA 0.161 4.802 4.640 0.001 0.000 0.339 77 D C 0.474 176.906 176.300 0.220 0.000 1.347 77 D CA -0.737 53.399 54.000 0.226 0.000 0.888 77 D CB 0.308 41.198 40.800 0.151 0.000 1.431 77 D HN 0.159 nan 8.370 nan 0.000 0.509 78 L N -0.422 120.918 121.223 0.194 0.000 2.017 78 L HA -0.076 4.265 4.340 0.001 0.000 0.208 78 L C 2.507 179.478 176.870 0.168 0.000 1.073 78 L CA 2.058 57.030 54.840 0.220 0.000 0.745 78 L CB -0.535 41.609 42.059 0.142 0.000 0.894 78 L HN 0.668 nan 8.230 nan 0.000 0.432 79 E N -0.091 120.184 120.200 0.125 0.000 2.051 79 E HA -0.305 4.045 4.350 0.001 0.000 0.192 79 E C 2.257 178.898 176.600 0.068 0.000 0.991 79 E CA 1.520 57.974 56.400 0.090 0.000 0.799 79 E CB -0.347 29.402 29.700 0.082 0.000 0.748 79 E HN 0.443 nan 8.360 nan 0.000 0.449 80 Y N 0.876 121.165 120.300 -0.019 0.000 2.200 80 Y HA -0.142 4.409 4.550 0.003 0.000 0.290 80 Y C 1.862 177.644 175.900 -0.197 0.000 1.137 80 Y CA 1.715 59.773 58.100 -0.069 0.000 1.163 80 Y CB -0.077 38.373 38.460 -0.017 0.000 0.988 80 Y HN 0.046 nan 8.280 nan 0.000 0.518 81 L N 0.114 121.215 121.223 -0.203 0.000 2.017 81 L HA -0.259 4.082 4.340 0.001 0.000 0.208 81 L C 2.689 179.149 176.870 -0.684 0.000 1.073 81 L CA 1.940 56.421 54.840 -0.598 0.000 0.745 81 L CB -0.818 40.814 42.059 -0.711 0.000 0.894 81 L HN 0.274 nan 8.230 nan 0.000 0.432 82 Q N 0.419 120.012 119.800 -0.346 0.000 2.152 82 Q HA -0.257 4.083 4.340 0.001 0.000 0.206 82 Q C 1.947 177.856 176.000 -0.152 0.000 0.985 82 Q CA 1.834 57.577 55.803 -0.100 0.000 0.863 82 Q CB 0.038 28.880 28.738 0.173 0.000 0.904 82 Q HN 0.535 nan 8.270 nan 0.000 0.422 83 E N -0.611 119.471 120.200 -0.197 0.000 2.208 83 E HA -0.081 4.270 4.350 0.001 0.000 0.193 83 E C 1.144 177.580 176.600 -0.273 0.000 0.988 83 E CA 0.720 57.001 56.400 -0.198 0.000 0.828 83 E CB 0.194 29.779 29.700 -0.190 0.000 0.763 83 E HN 0.465 nan 8.360 nan 0.000 0.478 84 N N -0.168 118.281 118.700 -0.419 0.000 2.239 84 N HA 0.015 4.756 4.740 0.001 0.000 0.208 84 N C 1.297 176.600 175.510 -0.345 0.000 1.200 84 N CA -0.011 52.789 53.050 -0.415 0.000 0.895 84 N CB 0.540 38.651 38.487 -0.627 0.000 1.085 84 N HN 0.032 nan 8.380 nan 0.000 0.500 85 I N 1.714 122.042 120.570 -0.404 0.000 2.756 85 I HA 0.007 4.178 4.170 0.001 0.000 0.262 85 I C 1.255 177.341 176.117 -0.053 0.000 1.225 85 I CA 0.661 61.788 61.300 -0.288 0.000 1.472 85 I CB -1.002 36.688 38.000 -0.517 0.000 1.094 85 I HN 0.260 nan 8.210 nan 0.000 0.454 86 G N 0.629 109.392 108.800 -0.061 0.000 2.627 86 G HA2 -0.244 3.717 3.960 0.001 0.000 0.214 86 G HA3 -0.244 3.717 3.960 0.001 0.000 0.214 86 G C 0.193 175.163 174.900 0.116 0.000 1.331 86 G CA 0.023 45.130 45.100 0.011 0.000 0.891 86 G HN 0.194 nan 8.290 nan 0.000 0.539 87 N N 0.969 119.732 118.700 0.105 0.000 2.251 87 N HA 0.312 5.053 4.740 0.001 0.000 0.217 87 N C 1.147 176.751 175.510 0.156 0.000 1.124 87 N CA 0.738 53.875 53.050 0.144 0.000 0.843 87 N CB 0.541 39.077 38.487 0.083 0.000 1.024 87 N HN 1.023 nan 8.380 nan 0.000 0.501 88 G N 0.049 108.937 108.800 0.146 0.000 2.614 88 G HA2 0.004 3.965 3.960 0.001 0.000 0.239 88 G HA3 0.004 3.965 3.960 0.001 0.000 0.239 88 G C -0.254 174.702 174.900 0.094 0.000 1.240 88 G CA -0.201 44.909 45.100 0.016 0.000 0.842 88 G HN 0.043 nan 8.290 nan 0.000 0.584 89 D N -0.048 120.331 120.400 -0.035 0.000 2.383 89 D HA 0.283 4.924 4.640 0.001 0.000 0.252 89 D C -0.402 175.800 176.300 -0.164 0.000 1.166 89 D CA 0.683 54.685 54.000 0.002 0.000 0.879 89 D CB 0.632 41.410 40.800 -0.035 0.000 1.164 89 D HN 0.065 nan 8.370 nan 0.000 0.462 90 F N 0.744 120.695 119.950 0.001 0.000 2.444 90 F HA 0.224 4.752 4.527 0.001 0.000 0.342 90 F C 0.862 176.617 175.800 -0.074 0.000 1.121 90 F CA -0.861 57.130 58.000 -0.014 0.000 0.997 90 F CB 1.298 40.302 39.000 0.007 0.000 1.130 90 F HN -0.006 nan 8.300 nan 0.000 0.454 91 S N 2.442 118.176 115.700 0.057 0.000 2.498 91 S HA 0.383 4.854 4.470 0.001 0.000 0.281 91 S C -0.299 174.232 174.600 -0.116 0.000 1.265 91 S CA -0.435 57.725 58.200 -0.066 0.000 1.071 91 S CB 0.402 63.598 63.200 -0.006 0.000 0.894 91 S HN 0.347 nan 8.310 nan 0.000 0.491 92 V N 5.232 124.994 119.914 -0.253 0.000 2.409 92 V HA 0.317 4.438 4.120 0.001 0.000 0.290 92 V C -1.125 174.864 176.094 -0.176 0.000 1.017 92 V CA -0.778 61.429 62.300 -0.155 0.000 0.841 92 V CB 0.632 32.404 31.823 -0.085 0.000 1.003 92 V HN 0.789 nan 8.190 nan 0.000 0.426 93 Y N 2.530 122.915 120.300 0.140 0.000 2.308 93 Y HA 0.585 5.135 4.550 0.001 0.000 0.329 93 Y C 0.969 177.118 175.900 0.415 0.000 1.111 93 Y CA -0.262 57.982 58.100 0.239 0.000 1.179 93 Y CB 1.746 40.352 38.460 0.244 0.000 1.201 93 Y HN 0.687 nan 8.280 nan 0.000 0.483 94 S N 1.465 117.403 115.700 0.397 0.000 2.568 94 S HA 0.965 5.435 4.470 0.001 0.000 0.302 94 S C -0.826 173.747 174.600 -0.044 0.000 1.082 94 S CA -0.799 57.553 58.200 0.253 0.000 1.009 94 S CB 2.025 65.289 63.200 0.107 0.000 1.069 94 S HN 0.893 nan 8.310 nan 0.000 0.500 95 A N 0.555 123.220 122.820 -0.259 0.000 2.488 95 A HA 0.852 5.173 4.320 0.001 0.000 0.298 95 A C 0.739 178.183 177.584 -0.234 0.000 1.044 95 A CA -0.243 51.508 52.037 -0.477 0.000 0.693 95 A CB 0.805 19.098 19.000 -1.179 0.000 1.272 95 A HN 1.355 nan 8.150 nan 0.000 0.402 96 S N 0.261 115.859 115.700 -0.171 0.000 2.447 96 S HA 0.244 4.715 4.470 0.001 0.000 0.233 96 S C 1.201 175.748 174.600 -0.088 0.000 1.006 96 S CA 2.047 60.190 58.200 -0.095 0.000 0.957 96 S CB -0.092 63.066 63.200 -0.071 0.000 0.773 96 S HN 1.314 nan 8.310 nan 0.000 0.507 97 T N -0.883 113.579 114.554 -0.154 0.000 2.927 97 T HA 0.416 4.766 4.350 0.001 0.000 0.286 97 T C 1.119 175.750 174.700 -0.116 0.000 1.040 97 T CA 0.009 62.032 62.100 -0.129 0.000 1.010 97 T CB 0.650 69.402 68.868 -0.193 0.000 1.177 97 T HN 0.431 nan 8.240 nan 0.000 0.546 98 H N 0.675 119.750 119.070 0.009 0.000 2.524 98 H HA 0.232 4.788 4.556 0.001 0.000 0.282 98 H C 0.136 175.548 175.328 0.139 0.000 1.016 98 H CA 0.316 56.417 56.048 0.088 0.000 1.270 98 H CB 0.115 29.951 29.762 0.123 0.000 1.394 98 H HN 0.291 nan 8.280 nan 0.000 0.568 99 K N 1.119 121.360 120.400 -0.266 0.000 2.262 99 K HA 0.199 4.520 4.320 0.001 0.000 0.282 99 K C -1.182 175.343 176.600 -0.125 0.000 1.066 99 K CA -0.605 55.623 56.287 -0.097 0.000 0.901 99 K CB 0.743 33.130 32.500 -0.188 0.000 1.089 99 K HN -0.055 nan 8.250 nan 0.000 0.476 100 F N 4.085 124.005 119.950 -0.051 0.000 2.410 100 F HA 0.213 4.741 4.527 0.002 0.000 0.348 100 F C -0.134 175.436 175.800 -0.384 0.000 1.106 100 F CA -0.767 57.084 58.000 -0.248 0.000 1.163 100 F CB 0.616 39.449 39.000 -0.279 0.000 1.129 100 F HN 0.221 nan 8.300 nan 0.000 0.516 101 L N 3.310 124.292 121.223 -0.402 0.000 2.381 101 L HA 0.606 4.946 4.340 0.001 0.000 0.274 101 L C -1.505 174.993 176.870 -0.621 0.000 0.988 101 L CA -1.674 52.943 54.840 -0.373 0.000 0.824 101 L CB 0.325 42.239 42.059 -0.241 0.000 1.263 101 L HN 0.347 nan 8.230 nan 0.000 0.410 102 Y N 1.623 121.602 120.300 -0.534 0.000 2.509 102 Y HA 0.751 5.301 4.550 0.001 0.000 0.341 102 Y C -0.844 174.575 175.900 -0.803 0.000 1.038 102 Y CA -0.670 57.146 58.100 -0.473 0.000 1.089 102 Y CB 1.934 40.159 38.460 -0.392 0.000 1.241 102 Y HN 0.442 nan 8.280 nan 0.000 0.468 103 Y N 0.373 120.696 120.300 0.039 0.000 2.391 103 Y HA 0.229 4.780 4.550 0.001 0.000 0.341 103 Y C -0.414 175.460 175.900 -0.043 0.000 0.965 103 Y CA -1.418 56.654 58.100 -0.046 0.000 1.067 103 Y CB 1.514 39.945 38.460 -0.048 0.000 1.199 103 Y HN 0.526 nan 8.280 nan 0.000 0.450 104 D N 2.864 123.277 120.400 0.022 0.000 2.348 104 D HA 0.040 4.680 4.640 0.001 0.000 0.253 104 D C 0.455 176.778 176.300 0.039 0.000 1.161 104 D CA 0.339 54.342 54.000 0.005 0.000 0.876 104 D CB 1.092 41.861 40.800 -0.051 0.000 1.160 104 D HN 0.785 nan 8.370 nan 0.000 0.459 105 E N 2.719 122.945 120.200 0.044 0.000 2.170 105 E HA -0.112 4.239 4.350 0.001 0.000 0.191 105 E C 1.466 178.077 176.600 0.018 0.000 0.981 105 E CA 0.611 57.033 56.400 0.037 0.000 0.830 105 E CB 0.267 29.991 29.700 0.039 0.000 0.775 105 E HN 0.459 nan 8.360 nan 0.000 0.470 106 K N 1.340 121.749 120.400 0.014 0.000 2.152 106 K HA -0.122 4.199 4.320 0.001 0.000 0.206 106 K C 1.897 178.515 176.600 0.030 0.000 1.048 106 K CA 1.076 57.373 56.287 0.016 0.000 0.933 106 K CB 0.013 32.519 32.500 0.011 0.000 0.721 106 K HN -0.059 nan 8.250 nan 0.000 0.447 107 K N 0.199 120.615 120.400 0.027 0.000 2.366 107 K HA 0.091 4.412 4.320 0.001 0.000 0.198 107 K C 1.803 178.437 176.600 0.056 0.000 1.044 107 K CA 0.591 56.908 56.287 0.051 0.000 0.973 107 K CB 0.108 32.621 32.500 0.022 0.000 0.767 107 K HN 0.146 nan 8.250 nan 0.000 0.475 108 M N 0.240 119.854 119.600 0.023 0.000 2.279 108 M HA -0.143 4.338 4.480 0.001 0.000 0.264 108 M C 2.344 178.677 176.300 0.055 0.000 1.062 108 M CA 1.256 56.568 55.300 0.019 0.000 1.099 108 M CB -0.609 31.981 32.600 -0.017 0.000 1.394 108 M HN 0.166 nan 8.290 nan 0.000 0.426 109 A N 1.767 124.617 122.820 0.050 0.000 1.859 109 A HA -0.255 4.066 4.320 0.001 0.000 0.218 109 A C 1.823 179.447 177.584 0.067 0.000 1.209 109 A CA 2.267 54.331 52.037 0.045 0.000 0.639 109 A CB -1.013 18.008 19.000 0.035 0.000 0.835 109 A HN 0.490 nan 8.150 nan 0.000 0.450 110 N N -0.312 118.454 118.700 0.110 0.000 2.116 110 N HA -0.195 4.546 4.740 0.001 0.000 0.178 110 N C 0.579 176.133 175.510 0.074 0.000 0.884 110 N CA 1.680 54.813 53.050 0.138 0.000 0.882 110 N CB -1.001 37.716 38.487 0.384 0.000 1.026 110 N HN 0.436 nan 8.380 nan 0.000 0.875 120 R N 0.950 121.395 120.500 -0.092 0.000 2.486 120 R HA 0.590 4.931 4.340 0.001 0.000 0.286 120 R C -0.845 175.313 176.300 -0.236 0.000 0.999 120 R CA -0.301 55.566 56.100 -0.390 0.000 0.993 120 R CB 1.188 31.268 30.300 -0.367 0.000 1.084 120 R HN 0.635 nan 8.270 nan 0.000 0.487 121 E N 2.525 122.566 120.200 -0.266 0.000 2.307 121 E HA 0.109 4.460 4.350 0.001 0.000 0.280 121 E C -1.288 175.241 176.600 -0.117 0.000 0.900 121 E CA -0.688 55.630 56.400 -0.137 0.000 0.790 121 E CB 1.221 30.873 29.700 -0.080 0.000 1.261 121 E HN 0.512 nan 8.360 nan 0.000 0.405 122 E N 4.858 125.011 120.200 -0.077 0.000 2.360 122 E HA 0.289 4.639 4.350 0.001 0.000 0.269 122 E C 0.207 176.805 176.600 -0.003 0.000 1.022 122 E CA 0.227 56.605 56.400 -0.036 0.000 0.887 122 E CB 1.032 30.714 29.700 -0.030 0.000 0.990 122 E HN 0.623 nan 8.360 nan 0.000 0.426 123 M N -0.219 119.409 119.600 0.046 0.000 2.949 123 M HA 0.482 4.963 4.480 0.001 0.000 0.270 123 M C -1.307 175.080 176.300 0.146 0.000 1.221 123 M CA -1.143 54.185 55.300 0.048 0.000 0.818 123 M CB 1.738 34.336 32.600 -0.004 0.000 1.635 123 M HN -0.137 nan 8.290 nan 0.000 0.492 124 K N 0.657 121.097 120.400 0.067 0.000 2.118 124 K HA 0.341 4.662 4.320 0.001 0.000 0.264 124 K C 0.240 176.825 176.600 -0.024 0.000 1.000 124 K CA -0.408 55.962 56.287 0.137 0.000 0.929 124 K CB 0.770 33.327 32.500 0.096 0.000 1.021 124 K HN 0.745 nan 8.250 nan 0.000 0.463 125 F N 2.177 122.019 119.950 -0.180 0.000 2.091 125 F HA -0.297 4.231 4.527 0.001 0.000 0.299 125 F C 2.430 178.151 175.800 -0.132 0.000 1.103 125 F CA 2.471 60.252 58.000 -0.366 0.000 1.228 125 F CB -0.258 38.423 39.000 -0.532 0.000 0.984 125 F HN 0.849 nan 8.300 nan 0.000 0.477 126 H N -1.694 117.430 119.070 0.090 0.000 2.456 126 H HA -0.046 4.510 4.556 0.001 0.000 0.296 126 H C 1.782 177.088 175.328 -0.036 0.000 1.079 126 H CA 1.670 57.738 56.048 0.032 0.000 1.322 126 H CB -0.870 28.920 29.762 0.047 0.000 1.388 126 H HN 0.416 nan 8.280 nan 0.000 0.538 127 E N -0.133 119.662 120.200 -0.675 0.000 2.072 127 E HA -0.096 4.254 4.350 0.001 0.000 0.190 127 E C 1.548 178.035 176.600 -0.188 0.000 0.982 127 E CA 0.928 57.099 56.400 -0.381 0.000 0.803 127 E CB -0.190 29.309 29.700 -0.335 0.000 0.755 127 E HN 0.485 nan 8.360 nan 0.000 0.453 128 F N 1.539 121.270 119.950 -0.365 0.000 2.102 128 F HA -0.210 4.317 4.527 0.001 0.000 0.298 128 F C 1.981 177.593 175.800 -0.313 0.000 1.105 128 F CA 1.120 58.904 58.000 -0.360 0.000 1.239 128 F CB -0.571 38.085 39.000 -0.573 0.000 0.991 128 F HN -0.211 nan 8.300 nan 0.000 0.474 129 V N 0.694 120.221 119.914 -0.646 0.000 2.332 129 V HA -0.297 3.823 4.120 0.001 0.000 0.248 129 V C 2.346 178.237 176.094 -0.339 0.000 1.055 129 V CA 2.272 64.230 62.300 -0.571 0.000 1.038 129 V CB -0.926 30.746 31.823 -0.252 0.000 0.651 129 V HN 0.365 nan 8.190 nan 0.000 0.450 130 E N 0.120 120.196 120.200 -0.208 0.000 2.007 130 E HA -0.219 4.132 4.350 0.001 0.000 0.194 130 E C 2.380 178.900 176.600 -0.133 0.000 0.999 130 E CA 1.320 57.648 56.400 -0.120 0.000 0.811 130 E CB -0.221 29.447 29.700 -0.052 0.000 0.762 130 E HN 0.484 nan 8.360 nan 0.000 0.450 131 K N 0.539 120.859 120.400 -0.133 0.000 2.107 131 K HA -0.215 4.106 4.320 0.001 0.000 0.211 131 K C 2.236 178.757 176.600 -0.130 0.000 1.049 131 K CA 1.046 57.276 56.287 -0.096 0.000 0.927 131 K CB -0.249 32.224 32.500 -0.045 0.000 0.714 131 K HN 0.195 nan 8.250 nan 0.000 0.452 132 L N 0.723 121.789 121.223 -0.262 0.000 2.023 132 L HA -0.205 4.136 4.340 0.001 0.000 0.205 132 L C 2.717 179.477 176.870 -0.183 0.000 1.073 132 L CA 1.159 55.829 54.840 -0.283 0.000 0.745 132 L CB -0.330 41.373 42.059 -0.594 0.000 0.900 132 L HN 0.286 nan 8.230 nan 0.000 0.435 133 Q N 0.386 120.074 119.800 -0.185 0.000 2.082 133 Q HA -0.323 4.018 4.340 0.001 0.000 0.211 133 Q C 1.695 177.653 176.000 -0.071 0.000 1.002 133 Q CA 2.592 58.330 55.803 -0.108 0.000 0.868 133 Q CB -0.551 28.133 28.738 -0.091 0.000 0.931 133 Q HN 0.571 nan 8.270 nan 0.000 0.414 134 D N -0.421 119.938 120.400 -0.069 0.000 2.120 134 D HA -0.172 4.469 4.640 0.001 0.000 0.191 134 D C 2.094 178.374 176.300 -0.033 0.000 0.994 134 D CA 1.911 55.885 54.000 -0.043 0.000 0.838 134 D CB -0.573 40.203 40.800 -0.039 0.000 0.976 134 D HN 0.333 nan 8.370 nan 0.000 0.447 135 I N 0.047 120.596 120.570 -0.035 0.000 2.181 135 I HA -0.367 3.804 4.170 0.001 0.000 0.247 135 I C 2.654 178.762 176.117 -0.014 0.000 1.081 135 I CA 1.588 62.878 61.300 -0.018 0.000 1.340 135 I CB -0.359 37.634 38.000 -0.012 0.000 1.036 135 I HN 0.225 nan 8.210 nan 0.000 0.417 136 Q N -0.147 119.639 119.800 -0.023 0.000 2.124 136 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 136 Q C 2.260 178.254 176.000 -0.010 0.000 0.977 136 Q CA 1.502 57.296 55.803 -0.015 0.000 0.850 136 Q CB -0.075 28.649 28.738 -0.023 0.000 0.901 136 Q HN 0.625 nan 8.270 nan 0.000 0.429 137 Q N 0.094 119.886 119.800 -0.013 0.000 2.036 137 Q HA -0.020 4.320 4.340 0.001 0.000 0.195 137 Q C 1.247 177.244 176.000 -0.005 0.000 0.971 137 Q CA 0.380 56.178 55.803 -0.008 0.000 0.826 137 Q CB -0.068 28.663 28.738 -0.010 0.000 0.896 137 Q HN 0.195 nan 8.270 nan 0.000 0.449 142 E N 1.950 122.169 120.200 0.032 0.000 2.373 142 E HA 0.253 4.603 4.350 0.001 0.000 0.267 142 E C -0.372 176.273 176.600 0.075 0.000 1.032 142 E CA 0.385 56.809 56.400 0.040 0.000 0.889 142 E CB 0.555 30.275 29.700 0.034 0.000 0.984 142 E HN -0.022 nan 8.360 nan 0.000 0.425 143 R N 3.034 123.599 120.500 0.108 0.000 2.670 143 R HA 0.591 4.932 4.340 0.001 0.000 0.289 143 R C -0.637 175.873 176.300 0.350 0.000 0.965 143 R CA -0.769 55.461 56.100 0.217 0.000 0.899 143 R CB 1.265 31.729 30.300 0.274 0.000 1.173 143 R HN 0.407 nan 8.270 nan 0.000 0.456 144 L N 1.697 123.146 121.223 0.376 0.000 2.333 144 L HA 0.555 4.895 4.340 0.001 0.000 0.263 144 L C -1.416 175.657 176.870 0.340 0.000 1.014 144 L CA -1.096 53.998 54.840 0.424 0.000 0.820 144 L CB 1.798 44.084 42.059 0.377 0.000 1.352 144 L HN 0.486 nan 8.230 nan 0.000 0.421 145 Y N 2.408 122.800 120.300 0.152 0.000 2.301 145 Y HA 0.401 4.952 4.550 0.001 0.000 0.325 145 Y C -1.088 174.784 175.900 -0.047 0.000 1.103 145 Y CA -0.980 57.069 58.100 -0.085 0.000 1.182 145 Y CB 1.710 39.834 38.460 -0.559 0.000 1.139 145 Y HN 0.363 nan 8.280 nan 0.000 0.443 146 L N 5.947 127.226 121.223 0.094 0.000 2.292 146 L HA 0.550 4.891 4.340 0.001 0.000 0.284 146 L C -1.014 175.897 176.870 0.067 0.000 1.065 146 L CA -0.026 54.715 54.840 -0.165 0.000 0.806 146 L CB 0.658 42.235 42.059 -0.804 0.000 1.175 146 L HN 0.690 nan 8.230 nan 0.000 0.431 147 Q N 5.205 125.073 119.800 0.113 0.000 2.650 147 Q HA 0.278 4.619 4.340 0.001 0.000 0.239 147 Q C -1.621 174.469 176.000 0.150 0.000 0.893 147 Q CA -0.491 55.358 55.803 0.078 0.000 0.755 147 Q CB 2.023 30.735 28.738 -0.044 0.000 1.349 147 Q HN 0.541 nan 8.270 nan 0.000 0.461 148 Q N 1.330 121.210 119.800 0.134 0.000 2.285 148 Q HA 0.295 4.636 4.340 0.001 0.000 0.269 148 Q C -0.838 175.203 176.000 0.068 0.000 1.030 148 Q CA -0.355 55.508 55.803 0.100 0.000 0.788 148 Q CB 2.105 30.909 28.738 0.109 0.000 1.266 148 Q HN 0.494 nan 8.270 nan 0.000 0.438 149 T N 3.145 117.723 114.554 0.040 0.000 2.940 149 T HA 0.278 4.629 4.350 0.001 0.000 0.309 149 T C -0.080 174.609 174.700 -0.019 0.000 1.056 149 T CA -0.233 61.886 62.100 0.032 0.000 1.137 149 T CB 0.120 69.013 68.868 0.042 0.000 0.976 149 T HN 0.597 nan 8.240 nan 0.000 0.547 150 L N 5.779 127.004 121.223 0.003 0.000 2.326 150 L HA 0.461 4.802 4.340 0.001 0.000 0.278 150 L C 1.024 177.827 176.870 -0.113 0.000 1.092 150 L CA -0.767 54.049 54.840 -0.040 0.000 0.810 150 L CB 0.526 42.601 42.059 0.027 0.000 1.153 150 L HN 0.842 nan 8.230 nan 0.000 0.439 151 N N 1.040 119.646 118.700 -0.157 0.000 3.167 151 N HA 0.232 4.972 4.740 0.001 0.000 0.323 151 N C -0.518 174.889 175.510 -0.173 0.000 1.478 151 N CA -0.763 52.191 53.050 -0.159 0.000 0.753 151 N CB 0.884 39.285 38.487 -0.144 0.000 1.721 151 N HN 0.406 nan 8.380 nan 0.000 0.618 152 D N 0.048 120.362 120.400 -0.144 0.000 2.310 152 D HA -0.118 4.523 4.640 0.001 0.000 0.212 152 D C 1.621 177.854 176.300 -0.111 0.000 0.965 152 D CA 1.300 55.223 54.000 -0.128 0.000 0.879 152 D CB -0.536 40.205 40.800 -0.098 0.000 0.921 152 D HN 0.726 nan 8.370 nan 0.000 0.510 153 T N -0.617 113.869 114.554 -0.113 0.000 3.007 153 T HA -0.039 4.312 4.350 0.001 0.000 0.270 153 T C 1.312 175.966 174.700 -0.077 0.000 1.107 153 T CA 0.296 62.342 62.100 -0.090 0.000 1.118 153 T CB -0.835 67.973 68.868 -0.101 0.000 0.889 153 T HN 0.120 nan 8.240 nan 0.000 0.506 154 V N 0.632 120.486 119.914 -0.099 0.000 2.673 154 V HA 0.649 4.769 4.120 0.001 0.000 0.303 154 V C 0.969 177.008 176.094 -0.092 0.000 1.046 154 V CA -0.805 61.440 62.300 -0.093 0.000 1.126 154 V CB 0.014 31.769 31.823 -0.113 0.000 0.934 154 V HN 0.402 nan 8.190 nan 0.000 0.487 155 G N 4.086 112.828 108.800 -0.097 0.000 2.553 155 G HA2 0.336 4.296 3.960 0.001 0.000 0.278 155 G HA3 0.336 4.296 3.960 0.001 0.000 0.278 155 G C 0.525 175.377 174.900 -0.079 0.000 1.349 155 G CA -0.433 44.614 45.100 -0.089 0.000 1.037 155 G HN 0.821 nan 8.290 nan 0.000 0.508 156 R N -0.625 119.837 120.500 -0.062 0.000 2.066 156 R HA 0.031 4.372 4.340 0.001 0.000 0.232 156 R C 2.597 178.895 176.300 -0.004 0.000 1.131 156 R CA 1.069 57.151 56.100 -0.029 0.000 0.955 156 R CB -0.129 30.160 30.300 -0.020 0.000 0.851 156 R HN 0.272 nan 8.270 nan 0.000 0.432 157 K N 0.350 120.737 120.400 -0.023 0.000 2.097 157 K HA -0.023 4.298 4.320 0.001 0.000 0.205 157 K C 1.919 178.584 176.600 0.109 0.000 1.050 157 K CA 0.964 57.278 56.287 0.044 0.000 0.938 157 K CB -0.119 32.382 32.500 0.002 0.000 0.718 157 K HN 0.146 nan 8.250 nan 0.000 0.442 158 I N 0.857 121.434 120.570 0.012 0.000 2.315 158 I HA -0.177 3.994 4.170 0.001 0.000 0.248 158 I C 2.388 178.601 176.117 0.160 0.000 1.117 158 I CA 0.844 62.197 61.300 0.089 0.000 1.404 158 I CB -1.232 36.710 38.000 -0.098 0.000 1.071 158 I HN -0.181 nan 8.210 nan 0.000 0.419 159 V N 0.438 120.386 119.914 0.057 0.000 2.407 159 V HA -0.269 3.852 4.120 0.001 0.000 0.248 159 V C 2.694 178.873 176.094 0.141 0.000 1.055 159 V CA 1.380 63.711 62.300 0.052 0.000 1.049 159 V CB -0.447 31.365 31.823 -0.019 0.000 0.662 159 V HN 0.312 nan 8.190 nan 0.000 0.455 160 M N -0.545 119.134 119.600 0.132 0.000 2.059 160 M HA -0.165 4.316 4.480 0.001 0.000 0.259 160 M C 2.141 178.544 176.300 0.172 0.000 1.072 160 M CA 1.856 57.242 55.300 0.143 0.000 1.117 160 M CB -1.280 31.398 32.600 0.130 0.000 1.320 160 M HN 0.346 nan 8.290 nan 0.000 0.408 161 D N 0.063 120.606 120.400 0.237 0.000 2.192 161 D HA -0.245 4.396 4.640 0.001 0.000 0.189 161 D C 1.766 178.046 176.300 -0.033 0.000 1.007 161 D CA 1.500 55.659 54.000 0.266 0.000 0.859 161 D CB -0.677 40.492 40.800 0.616 0.000 0.936 161 D HN 0.316 nan 8.370 nan 0.000 0.447 162 F N 0.773 120.542 119.950 -0.302 0.000 2.126 162 F HA -0.129 4.398 4.527 0.002 0.000 0.299 162 F C 2.363 177.939 175.800 -0.373 0.000 1.096 162 F CA 1.027 58.508 58.000 -0.865 0.000 1.255 162 F CB -0.084 38.736 39.000 -0.300 0.000 0.997 162 F HN -0.067 nan 8.300 nan 0.000 0.479 163 L N -0.730 120.605 121.223 0.187 0.000 2.217 163 L HA -0.087 4.254 4.340 0.001 0.000 0.211 163 L C 2.298 179.338 176.870 0.283 0.000 1.107 163 L CA 1.110 56.133 54.840 0.305 0.000 0.783 163 L CB -1.111 41.073 42.059 0.207 0.000 0.919 163 L HN 0.272 nan 8.230 nan 0.000 0.442 164 G N -0.927 107.970 108.800 0.161 0.000 3.026 164 G HA2 -0.054 3.907 3.960 0.001 0.000 0.208 164 G HA3 -0.054 3.907 3.960 0.001 0.000 0.208 164 G C 0.435 175.470 174.900 0.226 0.000 1.169 164 G CA -0.399 44.813 45.100 0.188 0.000 0.788 164 G HN -0.011 nan 8.290 nan 0.000 0.533 165 F N 0.492 120.368 119.950 -0.124 0.000 2.490 165 F HA 0.201 4.728 4.527 0.000 0.000 0.336 165 F C 0.925 176.403 175.800 -0.536 0.000 1.178 165 F CA -1.739 55.984 58.000 -0.461 0.000 1.301 165 F CB 0.411 38.868 39.000 -0.905 0.000 1.175 165 F HN -0.008 nan 8.300 nan 0.000 0.593 166 N N 2.006 120.517 118.700 -0.315 0.000 2.971 166 N HA -0.049 4.692 4.740 0.001 0.000 0.294 166 N C 0.691 176.109 175.510 -0.153 0.000 1.210 166 N CA 0.032 52.968 53.050 -0.190 0.000 1.157 166 N CB -0.424 37.960 38.487 -0.171 0.000 1.450 166 N HN 0.482 nan 8.380 nan 0.000 0.527 167 W N 1.117 122.488 121.300 0.118 0.000 2.402 167 W HA -0.097 4.564 4.660 0.002 0.000 0.286 167 W C 2.140 178.694 176.519 0.059 0.000 1.221 167 W CA 0.222 57.633 57.345 0.111 0.000 1.257 167 W CB -0.252 29.283 29.460 0.125 0.000 1.120 167 W HN 0.425 nan 8.180 nan 0.000 0.551 168 N N -0.167 118.664 118.700 0.218 0.000 2.061 168 N HA -0.285 4.456 4.740 0.001 0.000 0.193 168 N C 1.431 176.975 175.510 0.057 0.000 1.030 168 N CA 2.176 55.299 53.050 0.121 0.000 0.856 168 N CB -0.831 37.713 38.487 0.095 0.000 1.023 168 N HN 0.265 nan 8.380 nan 0.000 0.424 169 W N 0.632 121.864 121.300 -0.114 0.000 2.378 169 W HA 0.069 4.731 4.660 0.003 0.000 0.313 169 W C 2.249 178.628 176.519 -0.233 0.000 1.197 169 W CA 1.173 58.400 57.345 -0.196 0.000 1.304 169 W CB -0.595 28.705 29.460 -0.266 0.000 1.148 169 W HN 0.146 nan 8.180 nan 0.000 0.494 170 I N 1.042 121.426 120.570 -0.310 0.000 2.353 170 I HA -0.315 3.855 4.170 0.001 0.000 0.248 170 I C 1.905 177.828 176.117 -0.323 0.000 1.119 170 I CA 1.417 62.391 61.300 -0.543 0.000 1.417 170 I CB -0.492 37.389 38.000 -0.198 0.000 1.078 170 I HN -0.016 nan 8.210 nan 0.000 0.421 171 N N 1.310 119.979 118.700 -0.052 0.000 2.094 171 N HA -0.264 4.476 4.740 0.001 0.000 0.191 171 N C 1.730 177.119 175.510 -0.202 0.000 1.023 171 N CA 1.455 54.494 53.050 -0.019 0.000 0.857 171 N CB -0.337 38.203 38.487 0.088 0.000 1.013 171 N HN 0.355 nan 8.380 nan 0.000 0.426 172 K N 0.354 120.578 120.400 -0.294 0.000 2.148 172 K HA -0.025 4.296 4.320 0.001 0.000 0.204 172 K C 1.929 178.224 176.600 -0.508 0.000 1.050 172 K CA 0.772 56.852 56.287 -0.346 0.000 0.942 172 K CB 0.144 32.452 32.500 -0.319 0.000 0.724 172 K HN 0.192 nan 8.250 nan 0.000 0.446 173 Q N 0.352 119.704 119.800 -0.747 0.000 2.049 173 Q HA -0.181 4.160 4.340 0.001 0.000 0.198 173 Q C 2.047 177.502 176.000 -0.909 0.000 0.971 173 Q CA 1.226 56.505 55.803 -0.873 0.000 0.833 173 Q CB -0.139 27.958 28.738 -1.067 0.000 0.896 173 Q HN 0.418 nan 8.270 nan 0.000 0.434 174 Q N -0.112 119.244 119.800 -0.741 0.000 2.062 174 Q HA -0.192 4.149 4.340 0.001 0.000 0.209 174 Q C 1.911 177.653 176.000 -0.429 0.000 0.996 174 Q CA 2.022 57.474 55.803 -0.585 0.000 0.859 174 Q CB -0.373 28.206 28.738 -0.264 0.000 0.920 174 Q HN 0.436 nan 8.270 nan 0.000 0.415 175 G N 0.298 108.909 108.800 -0.315 0.000 2.394 175 G HA2 -0.221 3.740 3.960 0.001 0.000 0.214 175 G HA3 -0.221 3.740 3.960 0.001 0.000 0.214 175 G C 1.299 176.038 174.900 -0.267 0.000 1.176 175 G CA 0.721 45.686 45.100 -0.225 0.000 0.786 175 G HN 0.287 nan 8.290 nan 0.000 0.533 176 K N -0.112 120.086 120.400 -0.337 0.000 2.113 176 K HA -0.094 4.227 4.320 0.001 0.000 0.208 176 K C 2.502 178.910 176.600 -0.320 0.000 1.047 176 K CA 1.051 57.155 56.287 -0.305 0.000 0.928 176 K CB -0.005 32.290 32.500 -0.341 0.000 0.716 176 K HN 0.082 nan 8.250 nan 0.000 0.446 177 R N -1.145 119.053 120.500 -0.503 0.000 2.280 177 R HA 0.076 4.416 4.340 0.001 0.000 0.195 177 R C 1.246 177.404 176.300 -0.237 0.000 0.935 177 R CA 0.868 56.661 56.100 -0.510 0.000 1.033 177 R CB 0.387 29.969 30.300 -1.197 0.000 0.964 177 R HN 0.436 nan 8.270 nan 0.000 0.489 178 G N 0.699 109.384 108.800 -0.191 0.000 2.148 178 G HA2 -0.209 3.752 3.960 0.001 0.000 0.254 178 G HA3 -0.209 3.752 3.960 0.001 0.000 0.254 178 G C -0.111 174.878 174.900 0.149 0.000 0.981 178 G CA 0.092 45.187 45.100 -0.009 0.000 0.670 178 G HN 0.120 nan 8.290 nan 0.000 0.528 179 W N 0.374 121.651 121.300 -0.038 0.000 2.073 179 W HA 0.512 5.173 4.660 0.001 0.000 0.358 179 W C 1.337 177.887 176.519 0.052 0.000 1.321 179 W CA 0.091 57.437 57.345 0.002 0.000 1.317 179 W CB -0.359 29.078 29.460 -0.039 0.000 1.226 179 W HN 0.348 nan 8.180 nan 0.000 0.622 180 G N 0.083 109.094 108.800 0.351 0.000 2.624 180 G HA2 0.213 4.174 3.960 0.001 0.000 0.217 180 G HA3 0.213 4.174 3.960 0.001 0.000 0.217 180 G C -0.690 174.419 174.900 0.349 0.000 1.506 180 G CA -0.588 44.667 45.100 0.259 0.000 1.072 180 G HN 0.407 nan 8.290 nan 0.000 0.568 181 Q N -1.153 118.810 119.800 0.271 0.000 2.306 181 Q HA 0.377 4.718 4.340 0.001 0.000 0.241 181 Q C -0.401 175.783 176.000 0.307 0.000 0.948 181 Q CA -0.717 55.256 55.803 0.283 0.000 0.886 181 Q CB 1.637 30.470 28.738 0.158 0.000 1.227 181 Q HN 0.358 nan 8.270 nan 0.000 0.457 182 L N 2.129 123.507 121.223 0.257 0.000 2.433 182 L HA 0.041 4.382 4.340 0.001 0.000 0.275 182 L C 0.986 177.858 176.870 0.004 0.000 1.128 182 L CA 0.825 55.609 54.840 -0.093 0.000 0.875 182 L CB 0.562 42.604 42.059 -0.028 0.000 1.171 182 L HN 0.859 nan 8.230 nan 0.000 0.463 183 T N 0.040 114.590 114.554 -0.006 0.000 3.010 183 T HA 0.246 4.597 4.350 0.001 0.000 0.252 183 T C 0.605 175.341 174.700 0.060 0.000 1.047 183 T CA 0.495 62.616 62.100 0.034 0.000 1.140 183 T CB -0.124 68.752 68.868 0.014 0.000 0.885 183 T HN 0.759 nan 8.240 nan 0.000 0.464 184 S N -0.245 115.520 115.700 0.108 0.000 2.567 184 S HA 0.569 5.040 4.470 0.001 0.000 0.270 184 S C -2.083 172.576 174.600 0.097 0.000 1.152 184 S CA -1.186 57.092 58.200 0.130 0.000 0.835 184 S CB 1.115 64.421 63.200 0.177 0.000 1.115 184 S HN 0.377 nan 8.310 nan 0.000 0.459 185 N N 0.141 118.873 118.700 0.053 0.000 2.372 185 N HA 0.677 5.417 4.740 0.001 0.000 0.285 185 N C -1.675 173.827 175.510 -0.012 0.000 1.008 185 N CA -0.536 52.472 53.050 -0.069 0.000 0.880 185 N CB 1.714 40.211 38.487 0.017 0.000 1.239 185 N HN 0.585 nan 8.380 nan 0.000 0.484 186 L N 2.857 124.023 121.223 -0.096 0.000 2.322 186 L HA 0.543 4.883 4.340 0.001 0.000 0.281 186 L C -1.364 175.488 176.870 -0.031 0.000 1.014 186 L CA -0.846 53.977 54.840 -0.029 0.000 0.815 186 L CB 1.280 43.315 42.059 -0.039 0.000 1.247 186 L HN 0.448 nan 8.230 nan 0.000 0.421 187 L N 5.605 126.876 121.223 0.080 0.000 2.319 187 L HA 0.528 4.868 4.340 0.001 0.000 0.280 187 L C -1.246 175.690 176.870 0.110 0.000 1.099 187 L CA 0.249 55.175 54.840 0.143 0.000 0.828 187 L CB 0.743 42.957 42.059 0.258 0.000 1.150 187 L HN 0.521 nan 8.230 nan 0.000 0.442 188 L N 6.738 128.018 121.223 0.094 0.000 2.362 188 L HA 0.593 4.934 4.340 0.001 0.000 0.275 188 L C -0.653 176.364 176.870 0.246 0.000 0.998 188 L CA -0.093 54.832 54.840 0.141 0.000 0.820 188 L CB 1.677 43.786 42.059 0.083 0.000 1.270 188 L HN 0.432 nan 8.230 nan 0.000 0.415 189 I N 2.079 122.834 120.570 0.308 0.000 2.468 189 I HA 0.646 4.817 4.170 0.001 0.000 0.285 189 I C 0.077 176.330 176.117 0.226 0.000 1.039 189 I CA -0.366 61.098 61.300 0.273 0.000 1.074 189 I CB 1.970 40.160 38.000 0.318 0.000 1.228 189 I HN 0.704 nan 8.210 nan 0.000 0.436 190 G N 5.961 114.763 108.800 0.003 0.000 2.481 190 G HA2 0.771 4.731 3.960 0.001 0.000 0.315 190 G HA3 0.771 4.731 3.960 0.001 0.000 0.315 190 G C -0.823 173.973 174.900 -0.174 0.000 1.231 190 G CA -0.781 44.027 45.100 -0.486 0.000 0.968 190 G HN 0.398 nan 8.290 nan 0.000 0.482 191 M N 1.451 120.943 119.600 -0.179 0.000 2.277 191 M HA 0.233 4.713 4.480 0.001 0.000 0.350 191 M C 0.577 176.857 176.300 -0.033 0.000 1.180 191 M CA -0.511 54.762 55.300 -0.044 0.000 1.103 191 M CB 1.385 33.994 32.600 0.015 0.000 1.577 191 M HN 0.746 nan 8.290 nan 0.000 0.459 192 E N 1.170 121.378 120.200 0.014 0.000 2.708 192 E HA 0.049 4.399 4.350 0.001 0.000 0.260 192 E C 0.875 177.505 176.600 0.051 0.000 0.937 192 E CA 0.543 56.967 56.400 0.040 0.000 0.953 192 E CB -0.133 29.599 29.700 0.052 0.000 0.915 192 E HN 0.932 nan 8.360 nan 0.000 0.487 193 G N 3.065 111.903 108.800 0.064 0.000 2.253 193 G HA2 -0.313 3.647 3.960 0.001 0.000 0.251 193 G HA3 -0.313 3.647 3.960 0.001 0.000 0.251 193 G C 0.043 175.031 174.900 0.145 0.000 0.998 193 G CA 0.070 45.220 45.100 0.082 0.000 0.621 193 G HN 0.624 nan 8.290 nan 0.000 0.524 194 N N 0.405 119.176 118.700 0.119 0.000 2.357 194 N HA 0.362 5.103 4.740 0.001 0.000 0.257 194 N C 0.039 175.692 175.510 0.238 0.000 1.250 194 N CA 0.617 53.770 53.050 0.172 0.000 0.862 194 N CB 1.187 39.552 38.487 -0.203 0.000 1.066 194 N HN 0.332 nan 8.380 nan 0.000 0.468 195 V N 1.990 122.140 119.914 0.392 0.000 2.487 195 V HA 0.299 4.420 4.120 0.001 0.000 0.298 195 V C 0.092 176.381 176.094 0.324 0.000 1.028 195 V CA -0.764 61.711 62.300 0.292 0.000 0.860 195 V CB 1.918 33.932 31.823 0.320 0.000 0.991 195 V HN 0.576 nan 8.190 nan 0.000 0.427 196 T N 7.937 122.617 114.554 0.210 0.000 2.727 196 T HA 0.358 4.709 4.350 0.001 0.000 0.298 196 T C -2.450 172.253 174.700 0.006 0.000 0.942 196 T CA -0.938 61.286 62.100 0.207 0.000 0.997 196 T CB 1.154 70.110 68.868 0.148 0.000 0.917 196 T HN 0.436 nan 8.240 nan 0.000 0.487 197 P HA 0.311 nan 4.420 nan 0.000 0.274 197 P C -0.521 176.809 177.300 0.049 0.000 1.246 197 P CA -0.722 62.341 63.100 -0.062 0.000 0.795 197 P CB 0.394 32.079 31.700 -0.025 0.000 1.006 198 A N 2.415 125.208 122.820 -0.046 0.000 2.561 198 A HA 0.259 4.580 4.320 0.001 0.000 0.251 198 A C 0.520 178.288 177.584 0.306 0.000 1.062 198 A CA 0.736 52.861 52.037 0.147 0.000 0.761 198 A CB -1.047 18.015 19.000 0.103 0.000 0.986 198 A HN 0.800 nan 8.150 nan 0.000 0.510 199 H N 0.339 119.433 119.070 0.040 0.000 2.990 199 H HA 0.610 5.167 4.556 0.001 0.000 0.336 199 H C -1.475 173.573 175.328 -0.467 0.000 1.306 199 H CA -0.776 55.161 56.048 -0.185 0.000 1.118 199 H CB 0.734 30.311 29.762 -0.309 0.000 1.856 199 H HN 0.745 nan 8.280 nan 0.000 0.538 200 Y N -0.048 119.748 120.300 -0.840 0.000 2.485 200 Y HA 0.650 5.200 4.550 0.001 0.000 0.345 200 Y C -1.181 174.509 175.900 -0.351 0.000 0.998 200 Y CA -1.015 56.653 58.100 -0.719 0.000 1.059 200 Y CB 1.641 39.548 38.460 -0.921 0.000 1.234 200 Y HN 0.438 nan 8.280 nan 0.000 0.461 201 D N 1.893 122.240 120.400 -0.089 0.000 2.269 201 D HA 0.197 4.838 4.640 0.001 0.000 0.244 201 D C -0.278 175.808 176.300 -0.357 0.000 0.992 201 D CA -0.517 53.357 54.000 -0.211 0.000 0.894 201 D CB 2.061 42.837 40.800 -0.040 0.000 1.248 201 D HN 0.854 nan 8.370 nan 0.000 0.468 202 E N -0.064 119.837 120.200 -0.499 0.000 2.474 202 E HA 0.031 4.382 4.350 0.001 0.000 0.195 202 E C 0.057 176.377 176.600 -0.467 0.000 1.039 202 E CA 0.134 56.115 56.400 -0.700 0.000 0.881 202 E CB 0.683 30.058 29.700 -0.542 0.000 0.970 202 E HN 0.287 nan 8.360 nan 0.000 0.486 203 Q N 0.800 120.370 119.800 -0.383 0.000 2.248 203 Q HA 0.247 4.588 4.340 0.001 0.000 0.263 203 Q C -0.183 175.722 176.000 -0.158 0.000 1.007 203 Q CA -0.728 54.913 55.803 -0.270 0.000 0.877 203 Q CB 1.528 30.078 28.738 -0.314 0.000 1.315 203 Q HN 0.014 nan 8.270 nan 0.000 0.454 204 Q N 1.602 121.249 119.800 -0.255 0.000 2.314 204 Q HA 0.197 4.538 4.340 0.001 0.000 0.258 204 Q C -0.772 175.156 176.000 -0.121 0.000 0.954 204 Q CA 0.193 55.739 55.803 -0.430 0.000 0.890 204 Q CB 0.810 28.735 28.738 -1.354 0.000 1.210 204 Q HN 0.558 nan 8.270 nan 0.000 0.410 205 N N 2.110 120.743 118.700 -0.112 0.000 2.399 205 N HA 0.355 5.096 4.740 0.001 0.000 0.284 205 N C -1.536 173.943 175.510 -0.052 0.000 1.025 205 N CA -0.316 52.721 53.050 -0.021 0.000 0.885 205 N CB 0.836 39.303 38.487 -0.035 0.000 1.339 205 N HN 0.189 nan 8.380 nan 0.000 0.487 206 F N 3.777 123.931 119.950 0.340 0.000 2.361 206 F HA 0.354 4.882 4.527 0.002 0.000 0.364 206 F C -0.351 175.589 175.800 0.235 0.000 1.120 206 F CA -0.695 57.485 58.000 0.300 0.000 1.102 206 F CB 0.525 39.679 39.000 0.257 0.000 1.183 206 F HN 0.380 nan 8.300 nan 0.000 0.476 207 F N 4.145 124.215 119.950 0.200 0.000 2.308 207 F HA 0.720 5.248 4.527 0.001 0.000 0.370 207 F C -0.363 175.461 175.800 0.041 0.000 1.100 207 F CA -0.858 57.165 58.000 0.037 0.000 1.108 207 F CB 0.419 39.387 39.000 -0.052 0.000 1.293 207 F HN 0.476 nan 8.300 nan 0.000 0.478 208 A N 5.742 128.466 122.820 -0.160 0.000 2.253 208 A HA 0.475 4.795 4.320 0.001 0.000 0.316 208 A C -0.475 176.905 177.584 -0.340 0.000 1.327 208 A CA -0.613 51.312 52.037 -0.188 0.000 0.917 208 A CB 0.484 19.410 19.000 -0.123 0.000 1.162 208 A HN 0.717 nan 8.150 nan 0.000 0.535 209 Q N 1.934 121.579 119.800 -0.258 0.000 2.293 209 Q HA 0.588 4.929 4.340 0.001 0.000 0.251 209 Q C -0.016 175.839 176.000 -0.240 0.000 0.930 209 Q CA 0.349 56.004 55.803 -0.246 0.000 0.893 209 Q CB 0.814 29.480 28.738 -0.121 0.000 1.215 209 Q HN 0.694 nan 8.270 nan 0.000 0.425 210 I N 1.282 121.722 120.570 -0.218 0.000 3.878 210 I HA 0.269 4.440 4.170 0.001 0.000 0.273 210 I C 0.030 176.053 176.117 -0.156 0.000 1.165 210 I CA -0.100 61.077 61.300 -0.205 0.000 1.360 210 I CB 0.562 38.450 38.000 -0.187 0.000 1.539 210 I HN 0.432 nan 8.210 nan 0.000 0.447 211 K N 0.737 121.068 120.400 -0.114 0.000 2.464 211 K HA 0.534 4.854 4.320 0.001 0.000 0.253 211 K C -0.149 176.378 176.600 -0.123 0.000 0.933 211 K CA 0.096 56.331 56.287 -0.088 0.000 0.801 211 K CB 1.922 34.431 32.500 0.016 0.000 1.271 211 K HN 0.217 nan 8.250 nan 0.000 0.430 212 G N 1.630 110.328 108.800 -0.170 0.000 2.682 212 G HA2 -0.292 3.669 3.960 0.001 0.000 0.256 212 G HA3 -0.292 3.669 3.960 0.001 0.000 0.256 212 G C -1.452 173.182 174.900 -0.442 0.000 1.333 212 G CA -0.036 44.967 45.100 -0.161 0.000 0.904 212 G HN 0.503 nan 8.290 nan 0.000 0.569 213 Y N 0.198 120.526 120.300 0.047 0.000 2.361 213 Y HA 0.649 5.199 4.550 -0.000 0.000 0.337 213 Y C 0.610 176.510 175.900 0.001 0.000 0.965 213 Y CA -0.713 57.391 58.100 0.006 0.000 1.091 213 Y CB 2.305 40.739 38.460 -0.044 0.000 1.182 213 Y HN 0.492 nan 8.280 nan 0.000 0.450 214 K N 2.859 123.336 120.400 0.128 0.000 2.345 214 K HA 0.438 4.759 4.320 0.001 0.000 0.255 214 K C -0.651 175.988 176.600 0.064 0.000 0.934 214 K CA -1.062 55.305 56.287 0.133 0.000 0.801 214 K CB 2.366 35.014 32.500 0.247 0.000 1.137 214 K HN 0.543 nan 8.250 nan 0.000 0.424 215 R N 2.858 123.381 120.500 0.038 0.000 2.234 215 R HA 0.228 4.569 4.340 0.001 0.000 0.324 215 R C -1.172 175.185 176.300 0.094 0.000 1.054 215 R CA -0.302 55.809 56.100 0.018 0.000 0.912 215 R CB 0.317 30.636 30.300 0.032 0.000 1.030 215 R HN 0.675 nan 8.270 nan 0.000 0.455 216 C N 7.264 126.589 119.300 0.041 0.000 2.264 216 C HA 0.442 4.902 4.460 0.001 0.000 0.322 216 C C 0.294 175.325 174.990 0.067 0.000 1.210 216 C CA -0.857 58.170 59.018 0.015 0.000 1.539 216 C CB -0.313 27.341 27.740 -0.143 0.000 2.167 216 C HN 0.708 nan 8.230 nan 0.000 0.463 217 I N 4.716 125.372 120.570 0.144 0.000 2.304 217 I HA 0.315 4.486 4.170 0.001 0.000 0.291 217 I C -0.498 175.546 176.117 -0.121 0.000 1.018 217 I CA -0.129 61.182 61.300 0.018 0.000 1.260 217 I CB 0.522 38.557 38.000 0.059 0.000 1.390 217 I HN 0.312 nan 8.210 nan 0.000 0.475 218 L N 7.371 128.490 121.223 -0.173 0.000 2.331 218 L HA 0.590 4.930 4.340 0.001 0.000 0.275 218 L C -0.577 176.140 176.870 -0.255 0.000 1.022 218 L CA -0.229 54.609 54.840 -0.004 0.000 0.812 218 L CB 1.113 43.327 42.059 0.259 0.000 1.257 218 L HN 0.266 nan 8.230 nan 0.000 0.435 219 F N 1.877 122.066 119.950 0.399 0.000 2.563 219 F HA 0.678 5.206 4.527 0.002 0.000 0.316 219 F C -2.171 173.549 175.800 -0.134 0.000 1.076 219 F CA -2.555 55.566 58.000 0.200 0.000 0.921 219 F CB 1.068 40.066 39.000 -0.002 0.000 1.209 219 F HN 0.289 nan 8.300 nan 0.000 0.462 220 P HA 0.179 nan 4.420 nan 0.000 0.272 220 P C -2.284 174.720 177.300 -0.494 0.000 1.230 220 P CA -1.514 60.837 63.100 -1.249 0.000 0.788 220 P CB 0.506 31.667 31.700 -0.898 0.000 0.949 221 P HA -0.175 nan 4.420 nan 0.000 0.219 221 P C 0.823 178.097 177.300 -0.043 0.000 1.146 221 P CA 1.459 64.457 63.100 -0.171 0.000 0.808 221 P CB -0.369 31.223 31.700 -0.180 0.000 0.779 222 D N -0.681 119.652 120.400 -0.112 0.000 2.392 222 D HA -0.170 4.471 4.640 0.001 0.000 0.228 222 D C 1.059 177.335 176.300 -0.040 0.000 1.003 222 D CA 0.831 54.792 54.000 -0.065 0.000 0.917 222 D CB -0.927 39.828 40.800 -0.075 0.000 0.890 222 D HN 0.254 nan 8.370 nan 0.000 0.532 223 Q N -0.909 118.868 119.800 -0.039 0.000 2.204 223 Q HA 0.104 4.445 4.340 0.001 0.000 0.209 223 Q C 0.757 176.645 176.000 -0.188 0.000 0.861 223 Q CA -0.530 55.190 55.803 -0.138 0.000 0.971 223 Q CB -0.174 28.425 28.738 -0.232 0.000 1.095 223 Q HN 0.276 nan 8.270 nan 0.000 0.486 224 F N 2.929 122.815 119.950 -0.108 0.000 2.111 224 F HA -0.293 4.235 4.527 0.001 0.000 0.300 224 F C 1.351 176.983 175.800 -0.280 0.000 1.088 224 F CA 2.116 60.085 58.000 -0.052 0.000 1.243 224 F CB 0.391 39.393 39.000 0.002 0.000 0.996 224 F HN 0.078 nan 8.300 nan 0.000 0.483 225 E N -0.874 119.302 120.200 -0.040 0.000 2.274 225 E HA -0.090 4.261 4.350 0.001 0.000 0.194 225 E C 2.076 178.313 176.600 -0.606 0.000 0.996 225 E CA 1.171 57.431 56.400 -0.234 0.000 0.840 225 E CB -1.033 28.619 29.700 -0.081 0.000 0.772 225 E HN 0.435 nan 8.360 nan 0.000 0.491 226 C N -0.296 118.699 119.300 -0.509 0.000 2.673 226 C HA 0.267 4.728 4.460 0.001 0.000 0.264 226 C C 1.927 176.664 174.990 -0.423 0.000 1.304 226 C CA -0.057 58.708 59.018 -0.422 0.000 1.727 226 C CB -0.584 26.943 27.740 -0.355 0.000 1.932 226 C HN 0.342 nan 8.230 nan 0.000 0.563 227 L N -2.007 118.762 121.223 -0.758 0.000 2.701 227 L HA 0.242 4.583 4.340 0.001 0.000 0.238 227 L C -0.127 176.364 176.870 -0.631 0.000 1.106 227 L CA 0.048 54.403 54.840 -0.808 0.000 0.898 227 L CB 0.082 41.159 42.059 -1.637 0.000 1.188 227 L HN 0.227 nan 8.230 nan 0.000 0.508 228 Y N -0.588 119.341 120.300 -0.619 0.000 3.057 228 Y HA -0.169 4.381 4.550 0.001 0.000 0.192 228 Y C -2.039 173.611 175.900 -0.417 0.000 1.448 228 Y CA -1.042 56.760 58.100 -0.498 0.000 1.065 228 Y CB -2.062 36.092 38.460 -0.510 0.000 1.369 228 Y HN 0.181 nan 8.280 nan 0.000 0.460 229 P HA -0.014 nan 4.420 nan 0.000 0.269 229 P C 0.183 177.488 177.300 0.009 0.000 1.215 229 P CA 0.025 63.165 63.100 0.066 0.000 0.780 229 P CB 0.684 32.571 31.700 0.313 0.000 0.898 230 Y N 1.139 121.427 120.300 -0.021 0.000 2.709 230 Y HA 0.004 4.554 4.550 0.001 0.000 0.348 230 Y C -1.111 174.813 175.900 0.039 0.000 1.267 230 Y CA -0.791 57.262 58.100 -0.079 0.000 1.486 230 Y CB -1.616 36.702 38.460 -0.238 0.000 1.356 230 Y HN 0.349 nan 8.280 nan 0.000 0.639 231 P HA -0.087 nan 4.420 nan 0.000 0.265 231 P C 0.828 178.275 177.300 0.246 0.000 1.187 231 P CA 0.258 63.526 63.100 0.281 0.000 0.766 231 P CB 0.533 32.462 31.700 0.382 0.000 0.820 232 V N 2.606 122.629 119.914 0.181 0.000 2.357 232 V HA -0.304 3.817 4.120 0.001 0.000 0.257 232 V C 1.596 177.661 176.094 -0.050 0.000 1.082 232 V CA 2.183 64.500 62.300 0.028 0.000 1.078 232 V CB -1.388 30.402 31.823 -0.055 0.000 0.663 232 V HN 0.696 nan 8.190 nan 0.000 0.455 233 H N -3.125 116.065 119.070 0.201 0.000 2.548 233 H HA 0.134 4.691 4.556 0.001 0.000 0.265 233 H C 1.198 176.632 175.328 0.176 0.000 0.969 233 H CA 0.073 56.258 56.048 0.227 0.000 1.155 233 H CB -0.032 29.916 29.762 0.311 0.000 1.394 233 H HN 0.459 nan 8.280 nan 0.000 0.570 234 H N 1.050 120.108 119.070 -0.019 0.000 2.707 234 H HA -0.009 4.548 4.556 0.001 0.000 0.359 234 H C -1.654 173.480 175.328 -0.322 0.000 1.113 234 H CA -1.783 53.931 56.048 -0.558 0.000 1.422 234 H CB 1.532 31.018 29.762 -0.461 0.000 1.443 234 H HN 0.067 nan 8.280 nan 0.000 0.591 235 P HA -0.114 nan 4.420 nan 0.000 0.218 235 P C 0.661 177.849 177.300 -0.186 0.000 1.146 235 P CA 1.161 64.123 63.100 -0.230 0.000 0.813 235 P CB 0.145 31.747 31.700 -0.162 0.000 0.778 236 C N -1.116 118.084 119.300 -0.168 0.000 2.480 236 C HA 0.183 4.644 4.460 0.001 0.000 0.317 236 C C 0.853 175.708 174.990 -0.225 0.000 1.300 236 C CA -1.117 57.650 59.018 -0.418 0.000 1.706 236 C CB -2.419 24.672 27.740 -1.081 0.000 1.840 236 C HN 0.241 nan 8.230 nan 0.000 0.596 237 D N 1.275 121.613 120.400 -0.103 0.000 2.752 237 D HA -0.096 4.545 4.640 0.001 0.000 0.225 237 D C 1.106 177.302 176.300 -0.174 0.000 1.104 237 D CA 1.228 55.189 54.000 -0.065 0.000 0.832 237 D CB 0.346 41.101 40.800 -0.075 0.000 1.161 237 D HN 0.532 nan 8.370 nan 0.000 0.505 238 R N 0.515 120.908 120.500 -0.178 0.000 3.728 238 R HA -0.201 4.140 4.340 0.001 0.000 0.478 238 R C -0.150 175.982 176.300 -0.280 0.000 0.932 238 R CA 0.802 56.565 56.100 -0.562 0.000 1.317 238 R CB -1.682 28.036 30.300 -0.970 0.000 1.987 238 R HN 0.636 nan 8.270 nan 0.000 0.509 239 Q N 0.797 120.608 119.800 0.019 0.000 2.214 239 Q HA 0.462 4.802 4.340 0.001 0.000 0.251 239 Q C -0.127 176.089 176.000 0.361 0.000 0.936 239 Q CA -0.420 55.505 55.803 0.204 0.000 0.894 239 Q CB 1.968 30.766 28.738 0.100 0.000 1.252 239 Q HN -0.010 nan 8.270 nan 0.000 0.448 240 S N 0.727 116.620 115.700 0.323 0.000 2.549 240 S HA -0.039 4.432 4.470 0.001 0.000 0.283 240 S C 0.710 175.218 174.600 -0.154 0.000 1.320 240 S CA 0.020 58.233 58.200 0.022 0.000 1.058 240 S CB 0.484 63.646 63.200 -0.063 0.000 0.882 240 S HN 0.580 nan 8.310 nan 0.000 0.498 241 Q N 2.351 121.823 119.800 -0.548 0.000 2.435 241 Q HA 0.074 4.415 4.340 0.001 0.000 0.207 241 Q C 0.013 175.597 176.000 -0.693 0.000 0.956 241 Q CA 0.296 55.635 55.803 -0.774 0.000 0.917 241 Q CB 0.144 28.325 28.738 -0.929 0.000 0.997 241 Q HN 0.510 nan 8.270 nan 0.000 0.497 242 V N 2.342 121.806 119.914 -0.750 0.000 2.488 242 V HA 0.009 4.130 4.120 0.001 0.000 0.277 242 V C 0.002 175.950 176.094 -0.242 0.000 1.046 242 V CA -0.541 61.315 62.300 -0.740 0.000 0.986 242 V CB 1.002 32.219 31.823 -1.011 0.000 0.989 242 V HN 0.096 nan 8.190 nan 0.000 0.475 243 D N 3.948 124.265 120.400 -0.137 0.000 2.344 243 D HA 0.114 4.755 4.640 0.001 0.000 0.253 243 D C 0.615 176.999 176.300 0.139 0.000 1.255 243 D CA -0.136 53.887 54.000 0.039 0.000 0.894 243 D CB 0.568 41.387 40.800 0.032 0.000 1.067 243 D HN 0.353 nan 8.370 nan 0.000 0.492 244 F N 1.637 121.569 119.950 -0.029 0.000 2.365 244 F HA -0.069 4.459 4.527 0.001 0.000 0.300 244 F C 1.864 177.859 175.800 0.325 0.000 1.090 244 F CA 0.625 58.692 58.000 0.111 0.000 1.408 244 F CB 0.012 39.072 39.000 0.100 0.000 1.060 244 F HN 0.403 nan 8.300 nan 0.000 0.534 245 D N -1.209 119.477 120.400 0.478 0.000 2.350 245 D HA -0.014 4.627 4.640 0.001 0.000 0.213 245 D C 0.306 176.733 176.300 0.212 0.000 1.031 245 D CA 0.567 54.798 54.000 0.386 0.000 0.861 245 D CB -0.072 40.950 40.800 0.370 0.000 0.926 245 D HN 0.155 nan 8.370 nan 0.000 0.520 246 N N 0.590 119.369 118.700 0.132 0.000 2.732 246 N HA 0.120 4.861 4.740 0.001 0.000 0.230 246 N C -2.928 172.530 175.510 -0.085 0.000 1.487 246 N CA -1.118 51.952 53.050 0.033 0.000 0.765 246 N CB 0.961 39.471 38.487 0.039 0.000 1.384 246 N HN -0.247 nan 8.380 nan 0.000 0.530 247 P HA 0.155 nan 4.420 nan 0.000 0.271 247 P C -0.681 176.263 177.300 -0.593 0.000 1.220 247 P CA 0.048 62.867 63.100 -0.468 0.000 0.768 247 P CB 0.730 32.069 31.700 -0.602 0.000 0.848 248 D N 2.603 122.815 120.400 -0.313 0.000 2.468 248 D HA 0.059 4.700 4.640 0.001 0.000 0.218 248 D C 0.151 176.315 176.300 -0.228 0.000 1.155 248 D CA -0.434 53.416 54.000 -0.250 0.000 0.924 248 D CB 0.030 40.715 40.800 -0.191 0.000 1.029 248 D HN 0.195 nan 8.370 nan 0.000 0.515 249 Y N 1.737 122.031 120.300 -0.011 0.000 2.509 249 Y HA 0.010 4.560 4.550 0.001 0.000 0.293 249 Y C 2.085 177.940 175.900 -0.076 0.000 1.133 249 Y CA 0.447 58.551 58.100 0.007 0.000 1.283 249 Y CB 0.032 38.519 38.460 0.044 0.000 1.001 249 Y HN 0.459 nan 8.280 nan 0.000 0.555 250 E N 0.030 120.230 120.200 0.000 0.000 2.047 250 E HA -0.167 4.183 4.350 0.001 0.000 0.191 250 E C 2.155 178.610 176.600 -0.242 0.000 0.987 250 E CA 0.952 57.299 56.400 -0.089 0.000 0.799 250 E CB -0.071 29.572 29.700 -0.096 0.000 0.752 250 E HN 0.447 nan 8.360 nan 0.000 0.449 251 R N -0.257 119.937 120.500 -0.511 0.000 2.115 251 R HA -0.029 4.312 4.340 0.001 0.000 0.226 251 R C 0.320 176.006 176.300 -1.023 0.000 1.100 251 R CA 0.742 56.270 56.100 -0.953 0.000 0.980 251 R CB 0.135 29.424 30.300 -1.685 0.000 0.875 251 R HN 0.073 nan 8.270 nan 0.000 0.445 252 F N 0.225 119.947 119.950 -0.380 0.000 2.564 252 F HA 0.331 4.859 4.527 0.001 0.000 0.329 252 F C -1.851 173.912 175.800 -0.062 0.000 1.458 252 F CA -2.840 54.760 58.000 -0.667 0.000 1.117 252 F CB 1.231 39.752 39.000 -0.798 0.000 1.383 252 F HN -0.175 nan 8.300 nan 0.000 0.571 253 P HA -0.126 nan 4.420 nan 0.000 0.218 253 P C 0.541 178.012 177.300 0.286 0.000 1.149 253 P CA 1.437 64.680 63.100 0.238 0.000 0.817 253 P CB 0.252 32.034 31.700 0.138 0.000 0.785 254 N N -1.416 117.515 118.700 0.384 0.000 2.449 254 N HA 0.005 4.745 4.740 0.001 0.000 0.191 254 N C 1.066 176.706 175.510 0.217 0.000 1.161 254 N CA -0.164 53.024 53.050 0.230 0.000 0.863 254 N CB -0.695 37.860 38.487 0.113 0.000 0.980 254 N HN 0.005 nan 8.380 nan 0.000 0.458 255 F N 1.628 121.710 119.950 0.221 0.000 2.365 255 F HA -0.052 4.475 4.527 0.001 0.000 0.300 255 F C 1.815 177.668 175.800 0.088 0.000 1.090 255 F CA 1.098 59.143 58.000 0.075 0.000 1.408 255 F CB 0.087 39.135 39.000 0.080 0.000 1.060 255 F HN 0.098 nan 8.300 nan 0.000 0.534 256 Q N -0.482 119.367 119.800 0.082 0.000 2.500 256 Q HA -0.123 4.218 4.340 0.001 0.000 0.213 256 Q C 0.820 176.737 176.000 -0.138 0.000 0.974 256 Q CA 1.255 56.996 55.803 -0.103 0.000 0.918 256 Q CB -0.336 28.287 28.738 -0.191 0.000 0.980 256 Q HN 0.574 nan 8.270 nan 0.000 0.505 257 N N -0.994 117.618 118.700 -0.147 0.000 2.184 257 N HA 0.091 4.831 4.740 0.001 0.000 0.206 257 N C -0.565 174.829 175.510 -0.193 0.000 1.151 257 N CA -0.230 52.740 53.050 -0.134 0.000 0.878 257 N CB 1.200 39.632 38.487 -0.092 0.000 1.014 257 N HN -0.099 nan 8.380 nan 0.000 0.512 258 V N 2.027 121.733 119.914 -0.347 0.000 2.617 258 V HA 0.033 4.153 4.120 0.001 0.000 0.304 258 V C -0.261 175.698 176.094 -0.224 0.000 1.040 258 V CA 0.458 62.490 62.300 -0.447 0.000 1.149 258 V CB 0.614 31.848 31.823 -0.981 0.000 0.914 258 V HN -0.100 nan 8.190 nan 0.000 0.487 259 V N 5.892 125.760 119.914 -0.077 0.000 2.577 259 V HA 0.773 4.894 4.120 0.001 0.000 0.303 259 V C 0.435 176.595 176.094 0.111 0.000 1.042 259 V CA -0.088 62.225 62.300 0.021 0.000 0.872 259 V CB 1.577 33.381 31.823 -0.031 0.000 0.998 259 V HN 0.955 nan 8.190 nan 0.000 0.423 260 G N 2.359 111.190 108.800 0.051 0.000 2.568 260 G HA2 0.701 4.662 3.960 0.001 0.000 0.313 260 G HA3 0.701 4.662 3.960 0.001 0.000 0.313 260 G C -1.922 172.849 174.900 -0.215 0.000 1.227 260 G CA -0.595 44.420 45.100 -0.142 0.000 0.979 260 G HN 0.482 nan 8.290 nan 0.000 0.486 261 Y N 0.004 120.254 120.300 -0.083 0.000 2.350 261 Y HA 0.454 5.004 4.550 0.001 0.000 0.338 261 Y C 0.427 176.317 175.900 -0.017 0.000 0.961 261 Y CA -0.678 57.435 58.100 0.022 0.000 1.100 261 Y CB 2.070 40.592 38.460 0.104 0.000 1.179 261 Y HN 0.740 nan 8.280 nan 0.000 0.454 262 E N 1.313 121.597 120.200 0.140 0.000 2.392 262 E HA 0.838 5.189 4.350 0.001 0.000 0.269 262 E C -1.487 175.170 176.600 0.095 0.000 0.924 262 E CA -0.903 55.558 56.400 0.102 0.000 0.784 262 E CB 2.832 32.592 29.700 0.100 0.000 1.292 262 E HN 0.481 nan 8.360 nan 0.000 0.447 263 T N 0.284 114.876 114.554 0.063 0.000 2.786 263 T HA 0.354 4.705 4.350 0.001 0.000 0.316 263 T C -1.913 172.782 174.700 -0.008 0.000 1.503 263 T CA -0.566 61.565 62.100 0.052 0.000 1.019 263 T CB 1.680 70.584 68.868 0.059 0.000 1.415 263 T HN 0.331 nan 8.240 nan 0.000 0.496 264 V N 3.677 123.575 119.914 -0.028 0.000 2.378 264 V HA 0.548 4.668 4.120 0.001 0.000 0.288 264 V C 0.263 176.388 176.094 0.052 0.000 1.016 264 V CA -0.741 61.482 62.300 -0.128 0.000 0.840 264 V CB 1.231 32.671 31.823 -0.639 0.000 0.994 264 V HN 0.766 nan 8.190 nan 0.000 0.431 265 V N 2.860 122.824 119.914 0.084 0.000 2.465 265 V HA 1.006 5.127 4.120 0.001 0.000 0.279 265 V C 0.516 176.671 176.094 0.102 0.000 1.045 265 V CA 0.135 62.512 62.300 0.128 0.000 0.938 265 V CB 0.965 32.890 31.823 0.171 0.000 0.986 265 V HN 0.818 nan 8.190 nan 0.000 0.467 266 G N 3.453 112.285 108.800 0.054 0.000 3.016 266 G HA2 0.704 4.665 3.960 0.001 0.000 0.270 266 G HA3 0.704 4.665 3.960 0.001 0.000 0.270 266 G C -3.129 171.633 174.900 -0.230 0.000 1.352 266 G CA -2.183 42.732 45.100 -0.308 0.000 1.060 266 G HN 0.635 nan 8.290 nan 0.000 0.538 267 P HA 0.171 nan 4.420 nan 0.000 0.256 267 P C 0.851 178.070 177.300 -0.136 0.000 1.173 267 P CA 2.120 65.099 63.100 -0.201 0.000 0.768 267 P CB 0.686 32.279 31.700 -0.177 0.000 0.758 268 G N 2.381 111.088 108.800 -0.156 0.000 2.238 268 G HA2 -0.155 3.806 3.960 0.001 0.000 0.217 268 G HA3 -0.155 3.806 3.960 0.001 0.000 0.217 268 G C -0.091 174.719 174.900 -0.150 0.000 0.996 268 G CA -0.419 44.596 45.100 -0.142 0.000 0.632 268 G HN 0.474 nan 8.290 nan 0.000 0.503 269 D N 0.266 120.600 120.400 -0.109 0.000 2.253 269 D HA 0.615 5.256 4.640 0.001 0.000 0.249 269 D C 0.093 176.344 176.300 -0.081 0.000 1.049 269 D CA -0.091 53.864 54.000 -0.076 0.000 0.929 269 D CB 2.189 42.990 40.800 0.002 0.000 1.176 269 D HN 0.216 nan 8.370 nan 0.000 0.437 270 V N 1.884 121.757 119.914 -0.069 0.000 2.588 270 V HA 0.290 4.411 4.120 0.001 0.000 0.304 270 V C -0.570 175.607 176.094 0.138 0.000 1.042 270 V CA -0.921 61.383 62.300 0.007 0.000 0.877 270 V CB 1.916 33.651 31.823 -0.148 0.000 0.996 270 V HN 0.296 nan 8.190 nan 0.000 0.425 271 L N 5.430 126.805 121.223 0.254 0.000 2.280 271 L HA 0.536 4.876 4.340 0.001 0.000 0.287 271 L C -0.860 176.180 176.870 0.284 0.000 1.023 271 L CA -0.427 54.537 54.840 0.207 0.000 0.819 271 L CB 1.015 43.135 42.059 0.101 0.000 1.212 271 L HN 0.669 nan 8.230 nan 0.000 0.420 272 Y N 6.458 126.843 120.300 0.141 0.000 2.531 272 Y HA 0.422 4.973 4.550 0.001 0.000 0.347 272 Y C -0.365 175.421 175.900 -0.190 0.000 1.024 272 Y CA -0.811 57.290 58.100 0.002 0.000 1.306 272 Y CB 0.190 38.684 38.460 0.058 0.000 1.149 272 Y HN 0.529 nan 8.280 nan 0.000 0.527 273 I N 10.441 130.664 120.570 -0.578 0.000 2.307 273 I HA 0.272 4.443 4.170 0.001 0.000 0.287 273 I C -2.265 173.282 176.117 -0.949 0.000 1.054 273 I CA -2.098 58.775 61.300 -0.712 0.000 1.218 273 I CB 0.771 38.444 38.000 -0.545 0.000 1.398 273 I HN 0.488 nan 8.210 nan 0.000 0.475 274 P HA 0.074 nan 4.420 nan 0.000 0.272 274 P C -0.079 177.102 177.300 -0.200 0.000 1.223 274 P CA -0.547 62.036 63.100 -0.862 0.000 0.784 274 P CB 0.629 31.824 31.700 -0.842 0.000 0.923 275 M N 3.405 122.961 119.600 -0.074 0.000 2.251 275 M HA -0.059 4.421 4.480 0.001 0.000 0.343 275 M C -0.077 176.385 176.300 0.270 0.000 1.245 275 M CA 0.694 55.983 55.300 -0.018 0.000 1.061 275 M CB -0.692 31.862 32.600 -0.076 0.000 1.723 275 M HN 0.482 nan 8.290 nan 0.000 0.449 276 Y N 0.591 120.919 120.300 0.046 0.000 4.916 276 Y HA -0.279 4.272 4.550 0.001 0.000 0.247 276 Y C -0.608 175.275 175.900 -0.029 0.000 0.962 276 Y CA 0.761 58.838 58.100 -0.038 0.000 1.933 276 Y CB -2.192 36.181 38.460 -0.146 0.000 1.451 276 Y HN 0.693 nan 8.280 nan 0.000 0.539 277 W N 1.427 122.745 121.300 0.029 0.000 2.303 277 W HA 0.314 4.975 4.660 0.002 0.000 0.318 277 W C 0.257 176.859 176.519 0.138 0.000 1.362 277 W CA -0.541 56.849 57.345 0.075 0.000 1.234 277 W CB 0.031 29.495 29.460 0.006 0.000 1.248 277 W HN 0.005 nan 8.180 nan 0.000 0.546 278 W N 5.362 126.846 121.300 0.307 0.000 2.257 278 W HA 0.098 4.759 4.660 0.001 0.000 0.337 278 W C 0.902 177.613 176.519 0.320 0.000 1.321 278 W CA 0.423 57.921 57.345 0.256 0.000 1.267 278 W CB -0.051 29.626 29.460 0.361 0.000 1.187 278 W HN 0.271 nan 8.180 nan 0.000 0.565 279 H N 0.515 119.693 119.070 0.180 0.000 2.961 279 H HA 0.438 4.995 4.556 0.001 0.000 0.371 279 H C -1.771 173.659 175.328 0.169 0.000 1.190 279 H CA -1.128 54.996 56.048 0.127 0.000 1.138 279 H CB 1.721 31.457 29.762 -0.044 0.000 1.816 279 H HN 0.677 nan 8.280 nan 0.000 0.551 280 H N 2.461 121.635 119.070 0.174 0.000 2.658 280 H HA 0.488 5.045 4.556 0.001 0.000 0.337 280 H C -1.356 174.062 175.328 0.149 0.000 1.009 280 H CA -0.750 55.378 56.048 0.133 0.000 1.231 280 H CB 0.767 30.597 29.762 0.114 0.000 1.508 280 H HN 0.444 nan 8.280 nan 0.000 0.517 281 I N 5.547 126.119 120.570 0.003 0.000 2.418 281 I HA 0.231 4.402 4.170 0.001 0.000 0.287 281 I C -0.469 175.697 176.117 0.081 0.000 1.008 281 I CA -0.677 60.679 61.300 0.094 0.000 1.104 281 I CB 1.340 39.419 38.000 0.132 0.000 1.264 281 I HN 0.800 nan 8.210 nan 0.000 0.438 282 E N 3.739 124.034 120.200 0.158 0.000 2.293 282 E HA 0.566 4.917 4.350 0.001 0.000 0.270 282 E C -1.305 175.386 176.600 0.152 0.000 0.879 282 E CA -0.759 55.743 56.400 0.170 0.000 0.756 282 E CB 2.086 31.939 29.700 0.255 0.000 1.208 282 E HN 0.317 nan 8.360 nan 0.000 0.428 283 S N 3.107 118.881 115.700 0.123 0.000 2.489 283 S HA 0.220 4.690 4.470 0.001 0.000 0.277 283 S C 0.517 175.172 174.600 0.092 0.000 1.230 283 S CA -0.731 57.526 58.200 0.095 0.000 1.053 283 S CB 0.263 63.486 63.200 0.038 0.000 0.955 283 S HN 0.391 nan 8.310 nan 0.000 0.488 284 L N 4.077 125.357 121.223 0.095 0.000 2.653 284 L HA -0.043 4.297 4.340 0.001 0.000 0.288 284 L C 0.233 177.152 176.870 0.082 0.000 1.243 284 L CA 0.148 55.038 54.840 0.084 0.000 0.906 284 L CB -0.275 41.843 42.059 0.099 0.000 1.154 284 L HN 0.548 nan 8.230 nan 0.000 0.498 285 L N 5.362 126.625 121.223 0.067 0.000 2.559 285 L HA -0.077 4.264 4.340 0.001 0.000 0.282 285 L C 1.332 178.241 176.870 0.065 0.000 1.232 285 L CA 0.196 55.067 54.840 0.053 0.000 0.885 285 L CB -0.287 41.793 42.059 0.034 0.000 1.131 285 L HN 0.728 nan 8.230 nan 0.000 0.498 286 N N 2.297 121.031 118.700 0.058 0.000 2.693 286 N HA -0.200 4.540 4.740 0.001 0.000 0.249 286 N C 0.982 176.540 175.510 0.080 0.000 1.119 286 N CA 0.825 53.911 53.050 0.060 0.000 0.717 286 N CB -0.746 37.771 38.487 0.051 0.000 1.071 286 N HN 1.015 nan 8.380 nan 0.000 0.555 287 G N -0.503 108.356 108.800 0.097 0.000 2.986 287 G HA2 0.439 4.400 3.960 0.001 0.000 0.213 287 G HA3 0.439 4.400 3.960 0.001 0.000 0.213 287 G C 0.937 175.915 174.900 0.130 0.000 1.156 287 G CA 0.967 46.150 45.100 0.138 0.000 0.763 287 G HN 0.769 nan 8.290 nan 0.000 0.547 288 G N 0.059 108.913 108.800 0.090 0.000 2.627 288 G HA2 -0.071 3.890 3.960 0.001 0.000 0.214 288 G HA3 -0.071 3.890 3.960 0.001 0.000 0.214 288 G C 0.109 175.048 174.900 0.065 0.000 1.331 288 G CA -0.399 44.746 45.100 0.075 0.000 0.891 288 G HN 1.039 nan 8.290 nan 0.000 0.539 289 I N -1.070 119.535 120.570 0.059 0.000 2.720 289 I HA 0.682 4.853 4.170 0.001 0.000 0.287 289 I C 0.837 176.992 176.117 0.063 0.000 1.090 289 I CA 0.022 61.356 61.300 0.056 0.000 1.384 289 I CB 1.367 39.410 38.000 0.072 0.000 1.420 289 I HN 0.949 nan 8.210 nan 0.000 0.575 290 T N 3.764 118.351 114.554 0.054 0.000 2.855 290 T HA 0.767 5.118 4.350 0.001 0.000 0.281 290 T C -0.461 174.290 174.700 0.085 0.000 1.007 290 T CA -0.705 61.427 62.100 0.053 0.000 1.009 290 T CB 1.653 70.552 68.868 0.051 0.000 0.983 290 T HN 0.556 nan 8.240 nan 0.000 0.455 291 I N 1.786 122.393 120.570 0.063 0.000 2.582 291 I HA 0.542 4.713 4.170 0.001 0.000 0.292 291 I C -0.460 175.644 176.117 -0.021 0.000 1.066 291 I CA -0.804 60.550 61.300 0.090 0.000 1.053 291 I CB 2.675 40.779 38.000 0.173 0.000 1.241 291 I HN 0.720 nan 8.210 nan 0.000 0.421 292 T N 4.290 118.813 114.554 -0.053 0.000 2.916 292 T HA 0.586 4.937 4.350 0.001 0.000 0.305 292 T C -0.810 173.777 174.700 -0.188 0.000 1.119 292 T CA -0.588 61.355 62.100 -0.261 0.000 1.008 292 T CB 2.616 71.155 68.868 -0.549 0.000 1.129 292 T HN 0.192 nan 8.240 nan 0.000 0.480 293 V N 2.886 122.643 119.914 -0.261 0.000 2.604 293 V HA 0.555 4.676 4.120 0.001 0.000 0.305 293 V C -0.538 175.392 176.094 -0.274 0.000 1.043 293 V CA -0.933 61.240 62.300 -0.211 0.000 0.888 293 V CB 2.113 33.856 31.823 -0.134 0.000 0.995 293 V HN 0.752 nan 8.190 nan 0.000 0.429 294 N N 2.189 120.687 118.700 -0.337 0.000 2.417 294 N HA 0.620 5.361 4.740 0.001 0.000 0.300 294 N C -1.361 173.946 175.510 -0.339 0.000 1.102 294 N CA -0.317 52.524 53.050 -0.349 0.000 0.886 294 N CB 1.631 39.647 38.487 -0.784 0.000 1.203 294 N HN 0.419 nan 8.380 nan 0.000 0.496 295 F N 1.254 121.105 119.950 -0.165 0.000 2.403 295 F HA 0.382 4.910 4.527 0.001 0.000 0.355 295 F C -0.218 175.541 175.800 -0.067 0.000 1.119 295 F CA -0.862 57.129 58.000 -0.015 0.000 1.007 295 F CB 0.933 40.097 39.000 0.274 0.000 1.194 295 F HN 0.174 nan 8.300 nan 0.000 0.443 296 W N 4.184 125.482 121.300 -0.003 0.000 2.433 296 W HA 0.448 5.110 4.660 0.002 0.000 0.315 296 W C -1.076 175.266 176.519 -0.295 0.000 1.087 296 W CA -1.317 55.977 57.345 -0.084 0.000 1.205 296 W CB 1.277 30.689 29.460 -0.080 0.000 1.288 296 W HN 0.412 nan 8.180 nan 0.000 0.504 297 Y N 1.479 121.914 120.300 0.225 0.000 2.485 297 Y HA 0.291 4.841 4.550 0.001 0.000 0.345 297 Y C 0.589 176.440 175.900 -0.082 0.000 0.998 297 Y CA -1.193 56.972 58.100 0.108 0.000 1.059 297 Y CB 1.751 40.301 38.460 0.151 0.000 1.234 297 Y HN 0.135 nan 8.280 nan 0.000 0.461 298 K N 1.159 121.632 120.400 0.122 0.000 2.436 298 K HA 0.251 4.572 4.320 0.001 0.000 0.275 298 K C 0.565 177.134 176.600 -0.052 0.000 0.999 298 K CA -0.037 56.256 56.287 0.011 0.000 0.980 298 K CB 0.447 32.982 32.500 0.058 0.000 0.919 298 K HN 0.930 nan 8.250 nan 0.000 0.484 299 G N 0.964 109.687 108.800 -0.128 0.000 2.684 299 G HA2 0.331 4.292 3.960 0.001 0.000 0.255 299 G HA3 0.331 4.292 3.960 0.001 0.000 0.255 299 G C -0.501 174.450 174.900 0.084 0.000 1.219 299 G CA -0.539 44.482 45.100 -0.132 0.000 0.901 299 G HN 0.714 nan 8.290 nan 0.000 0.548 300 A N 0.692 123.634 122.820 0.203 0.000 2.462 300 A HA 0.525 4.846 4.320 0.001 0.000 0.243 300 A C -1.560 176.095 177.584 0.118 0.000 1.076 300 A CA -0.703 51.451 52.037 0.194 0.000 0.773 300 A CB -0.411 18.714 19.000 0.209 0.000 1.010 300 A HN 0.548 nan 8.150 nan 0.000 0.493 301 P HA 0.153 nan 4.420 nan 0.000 0.267 301 P C -0.072 177.269 177.300 0.069 0.000 1.201 301 P CA 0.144 63.287 63.100 0.072 0.000 0.775 301 P CB 0.099 31.835 31.700 0.060 0.000 0.854 302 T N 2.734 117.323 114.554 0.059 0.000 2.853 302 T HA 0.201 4.552 4.350 0.001 0.000 0.298 302 T C -1.891 172.831 174.700 0.036 0.000 0.978 302 T CA -0.960 61.169 62.100 0.050 0.000 1.152 302 T CB -0.846 68.045 68.868 0.037 0.000 0.914 302 T HN 0.318 nan 8.240 nan 0.000 0.539 303 P HA 0.053 nan 4.420 nan 0.000 0.269 303 P C 1.008 178.319 177.300 0.017 0.000 1.211 303 P CA -0.539 62.574 63.100 0.021 0.000 0.781 303 P CB 0.655 32.363 31.700 0.012 0.000 0.877 304 K N 1.518 121.930 120.400 0.019 0.000 2.015 304 K HA -0.176 4.145 4.320 0.001 0.000 0.220 304 K C 0.450 177.063 176.600 0.021 0.000 1.055 304 K CA 1.282 57.581 56.287 0.020 0.000 0.951 304 K CB -0.271 32.241 32.500 0.020 0.000 0.725 304 K HN 0.293 nan 8.250 nan 0.000 0.449 305 R N 0.335 120.848 120.500 0.022 0.000 2.803 305 R HA 0.376 4.717 4.340 0.001 0.000 0.276 305 R C 0.054 176.366 176.300 0.019 0.000 0.978 305 R CA -0.981 55.138 56.100 0.032 0.000 0.939 305 R CB 1.055 31.381 30.300 0.044 0.000 1.179 305 R HN 0.078 nan 8.270 nan 0.000 0.472 306 I N 1.081 121.665 120.570 0.023 0.000 2.945 306 I HA 0.196 4.367 4.170 0.001 0.000 0.292 306 I C 0.760 176.829 176.117 -0.081 0.000 1.093 306 I CA -0.180 61.073 61.300 -0.079 0.000 1.336 306 I CB 0.726 38.629 38.000 -0.162 0.000 1.435 306 I HN 0.581 nan 8.210 nan 0.000 0.593 307 E N 2.131 122.186 120.200 -0.241 0.000 2.244 307 E HA 0.481 4.832 4.350 0.001 0.000 0.266 307 E C -1.915 174.416 176.600 -0.448 0.000 0.914 307 E CA -0.448 55.856 56.400 -0.160 0.000 0.794 307 E CB 1.669 31.317 29.700 -0.087 0.000 1.210 307 E HN 0.359 nan 8.360 nan 0.000 0.414 308 Y N 1.919 122.204 120.300 -0.026 0.000 2.425 308 Y HA 0.381 4.931 4.550 0.001 0.000 0.344 308 Y C -1.726 174.157 175.900 -0.027 0.000 0.969 308 Y CA -1.875 56.206 58.100 -0.032 0.000 1.052 308 Y CB 1.332 39.776 38.460 -0.027 0.000 1.215 308 Y HN 0.519 nan 8.280 nan 0.000 0.451 309 P HA 0.079 nan 4.420 nan 0.000 0.269 309 P C -0.860 176.365 177.300 -0.126 0.000 1.215 309 P CA -0.382 62.734 63.100 0.026 0.000 0.780 309 P CB 0.869 32.570 31.700 0.001 0.000 0.898 310 L N 1.948 123.076 121.223 -0.159 0.000 2.456 310 L HA 0.117 4.457 4.340 0.001 0.000 0.272 310 L C 1.144 177.877 176.870 -0.228 0.000 1.189 310 L CA 0.122 54.807 54.840 -0.259 0.000 0.846 310 L CB -0.586 41.338 42.059 -0.226 0.000 1.111 310 L HN 0.394 nan 8.230 nan 0.000 0.475 311 K N 2.004 122.221 120.400 -0.306 0.000 2.355 311 K HA 0.160 4.481 4.320 0.001 0.000 0.270 311 K C 1.205 177.584 176.600 -0.367 0.000 1.003 311 K CA 0.328 56.409 56.287 -0.343 0.000 0.957 311 K CB 0.408 32.598 32.500 -0.517 0.000 0.939 311 K HN 0.714 nan 8.250 nan 0.000 0.482 312 A N 2.709 125.370 122.820 -0.265 0.000 1.940 312 A HA -0.270 4.050 4.320 0.001 0.000 0.221 312 A C 2.004 179.394 177.584 -0.322 0.000 1.190 312 A CA 2.138 54.032 52.037 -0.239 0.000 0.647 312 A CB -1.086 17.816 19.000 -0.163 0.000 0.821 312 A HN 1.024 nan 8.150 nan 0.000 0.457 313 H N -1.625 117.246 119.070 -0.332 0.000 2.462 313 H HA 0.026 4.583 4.556 0.001 0.000 0.292 313 H C 1.812 176.744 175.328 -0.660 0.000 1.049 313 H CA 1.082 56.744 56.048 -0.644 0.000 1.334 313 H CB -0.288 29.062 29.762 -0.687 0.000 1.404 313 H HN 0.642 nan 8.280 nan 0.000 0.544 314 Q N 1.304 120.743 119.800 -0.602 0.000 2.079 314 Q HA -0.064 4.277 4.340 0.001 0.000 0.200 314 Q C 2.215 178.050 176.000 -0.276 0.000 0.974 314 Q CA 1.210 56.803 55.803 -0.350 0.000 0.840 314 Q CB 0.133 28.654 28.738 -0.362 0.000 0.898 314 Q HN 0.542 nan 8.270 nan 0.000 0.430 315 K N 0.224 120.447 120.400 -0.295 0.000 2.097 315 K HA -0.103 4.218 4.320 0.001 0.000 0.206 315 K C 2.099 178.509 176.600 -0.316 0.000 1.049 315 K CA 1.317 57.447 56.287 -0.262 0.000 0.933 315 K CB -0.129 32.220 32.500 -0.251 0.000 0.717 315 K HN 0.036 nan 8.250 nan 0.000 0.442 316 V N 1.698 121.383 119.914 -0.380 0.000 2.392 316 V HA -0.278 3.842 4.120 0.001 0.000 0.249 316 V C 2.461 178.439 176.094 -0.194 0.000 1.059 316 V CA 2.031 64.109 62.300 -0.370 0.000 1.051 316 V CB -0.871 30.733 31.823 -0.365 0.000 0.658 316 V HN 0.349 nan 8.190 nan 0.000 0.455 317 A N 0.263 122.956 122.820 -0.212 0.000 1.858 317 A HA -0.191 4.130 4.320 0.001 0.000 0.216 317 A C 2.211 179.770 177.584 -0.041 0.000 1.190 317 A CA 2.053 54.059 52.037 -0.053 0.000 0.617 317 A CB -0.627 18.347 19.000 -0.044 0.000 0.827 317 A HN 0.462 nan 8.150 nan 0.000 0.443 318 I N -0.588 119.931 120.570 -0.086 0.000 2.143 318 I HA -0.402 3.769 4.170 0.001 0.000 0.245 318 I C 2.794 178.872 176.117 -0.065 0.000 1.068 318 I CA 2.120 63.377 61.300 -0.071 0.000 1.326 318 I CB -0.343 37.600 38.000 -0.095 0.000 1.028 318 I HN 0.400 nan 8.210 nan 0.000 0.412 319 M N -0.566 118.967 119.600 -0.112 0.000 2.175 319 M HA -0.186 4.295 4.480 0.001 0.000 0.264 319 M C 2.439 178.741 176.300 0.004 0.000 1.063 319 M CA 1.641 56.890 55.300 -0.085 0.000 1.119 319 M CB -0.448 32.033 32.600 -0.199 0.000 1.377 319 M HN 0.145 nan 8.290 nan 0.000 0.415 320 R N 0.235 120.754 120.500 0.032 0.000 2.081 320 R HA -0.087 4.254 4.340 0.001 0.000 0.235 320 R C 1.852 178.183 176.300 0.052 0.000 1.131 320 R CA 1.205 57.356 56.100 0.084 0.000 0.960 320 R CB -0.411 29.966 30.300 0.128 0.000 0.856 320 R HN 0.495 nan 8.270 nan 0.000 0.436 321 N N 0.449 119.172 118.700 0.037 0.000 2.300 321 N HA -0.073 4.668 4.740 0.001 0.000 0.179 321 N C 1.755 177.289 175.510 0.040 0.000 1.016 321 N CA 0.804 53.875 53.050 0.034 0.000 0.876 321 N CB 0.081 38.584 38.487 0.027 0.000 0.979 321 N HN 0.118 nan 8.380 nan 0.000 0.432 322 I N 2.214 122.803 120.570 0.032 0.000 2.179 322 I HA -0.198 3.973 4.170 0.001 0.000 0.242 322 I C 2.047 178.211 176.117 0.078 0.000 1.088 322 I CA 1.243 62.567 61.300 0.041 0.000 1.357 322 I CB -1.115 36.897 38.000 0.019 0.000 1.051 322 I HN 0.169 nan 8.210 nan 0.000 0.409 323 E N 0.809 121.067 120.200 0.096 0.000 2.077 323 E HA -0.214 4.137 4.350 0.001 0.000 0.193 323 E C 2.175 178.920 176.600 0.241 0.000 0.989 323 E CA 1.125 57.624 56.400 0.164 0.000 0.800 323 E CB -0.088 29.709 29.700 0.162 0.000 0.746 323 E HN 0.490 nan 8.360 nan 0.000 0.452 324 K N 0.470 120.946 120.400 0.126 0.000 2.009 324 K HA -0.141 4.180 4.320 0.001 0.000 0.210 324 K C 2.236 178.941 176.600 0.174 0.000 1.049 324 K CA 1.520 57.888 56.287 0.135 0.000 0.929 324 K CB -0.188 32.335 32.500 0.038 0.000 0.714 324 K HN 0.103 nan 8.250 nan 0.000 0.440 325 M N 0.413 120.079 119.600 0.110 0.000 2.080 325 M HA -0.207 4.273 4.480 0.001 0.000 0.260 325 M C 2.178 178.533 176.300 0.091 0.000 1.068 325 M CA 1.323 56.674 55.300 0.084 0.000 1.109 325 M CB -0.299 32.336 32.600 0.058 0.000 1.342 325 M HN 0.067 nan 8.290 nan 0.000 0.405 326 L N 0.285 121.571 121.223 0.104 0.000 2.131 326 L HA -0.063 4.278 4.340 0.001 0.000 0.210 326 L C 2.490 179.403 176.870 0.072 0.000 1.092 326 L CA 1.819 56.709 54.840 0.084 0.000 0.759 326 L CB -1.436 40.676 42.059 0.090 0.000 0.903 326 L HN 0.323 nan 8.230 nan 0.000 0.435 327 G N -1.366 107.508 108.800 0.123 0.000 2.442 327 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 327 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 327 G C 1.494 176.403 174.900 0.016 0.000 1.141 327 G CA 0.823 45.922 45.100 -0.001 0.000 0.763 327 G HN 0.494 nan 8.290 nan 0.000 0.554 328 E N 0.365 120.605 120.200 0.068 0.000 2.060 328 E HA 0.146 4.497 4.350 0.001 0.000 0.189 328 E C 2.980 179.597 176.600 0.028 0.000 0.974 328 E CA 0.453 56.882 56.400 0.048 0.000 0.808 328 E CB -0.144 29.591 29.700 0.059 0.000 0.768 328 E HN 0.355 nan 8.360 nan 0.000 0.453 329 A N 1.689 124.529 122.820 0.032 0.000 1.873 329 A HA -0.188 4.132 4.320 0.001 0.000 0.218 329 A C 2.186 179.777 177.584 0.013 0.000 1.193 329 A CA 1.333 53.384 52.037 0.023 0.000 0.629 329 A CB -0.766 18.251 19.000 0.028 0.000 0.826 329 A HN 0.144 nan 8.150 nan 0.000 0.447 330 L N -1.598 119.629 121.223 0.007 0.000 2.395 330 L HA 0.123 4.463 4.340 0.001 0.000 0.218 330 L C 1.866 178.728 176.870 -0.014 0.000 1.130 330 L CA 0.597 55.435 54.840 -0.004 0.000 0.826 330 L CB -0.400 41.654 42.059 -0.008 0.000 0.941 330 L HN 0.659 nan 8.230 nan 0.000 0.451 331 G N 0.633 109.424 108.800 -0.015 0.000 2.162 331 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 331 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 331 G C 0.026 174.903 174.900 -0.038 0.000 0.976 331 G CA 0.340 45.429 45.100 -0.019 0.000 0.655 331 G HN 0.412 nan 8.290 nan 0.000 0.533 332 N N -0.754 117.908 118.700 -0.062 0.000 2.648 332 N HA 0.359 5.100 4.740 0.001 0.000 0.272 332 N C -1.791 173.633 175.510 -0.143 0.000 1.118 332 N CA -1.000 51.996 53.050 -0.090 0.000 0.973 332 N CB 1.783 40.227 38.487 -0.071 0.000 1.565 332 N HN -0.089 nan 8.380 nan 0.000 0.542 333 P HA -0.070 nan 4.420 nan 0.000 0.226 333 P C 0.624 177.805 177.300 -0.198 0.000 1.153 333 P CA 0.924 63.802 63.100 -0.369 0.000 0.777 333 P CB 0.537 31.833 31.700 -0.674 0.000 0.794 334 Q N 0.280 119.968 119.800 -0.186 0.000 2.291 334 Q HA -0.103 4.238 4.340 0.001 0.000 0.205 334 Q C 1.609 177.564 176.000 -0.076 0.000 0.970 334 Q CA 0.953 56.657 55.803 -0.166 0.000 0.876 334 Q CB -0.273 28.336 28.738 -0.215 0.000 0.935 334 Q HN 0.539 nan 8.270 nan 0.000 0.455 335 E N 0.366 120.529 120.200 -0.062 0.000 2.481 335 E HA -0.034 4.317 4.350 0.001 0.000 0.195 335 E C 1.906 178.508 176.600 0.002 0.000 1.047 335 E CA 0.039 56.424 56.400 -0.025 0.000 0.867 335 E CB 0.254 29.939 29.700 -0.026 0.000 0.858 335 E HN 0.092 nan 8.360 nan 0.000 0.513 336 V N 0.876 120.796 119.914 0.010 0.000 2.295 336 V HA -0.218 3.902 4.120 0.001 0.000 0.246 336 V C 2.367 178.505 176.094 0.074 0.000 1.049 336 V CA 2.192 64.525 62.300 0.054 0.000 1.024 336 V CB -0.843 31.041 31.823 0.101 0.000 0.648 336 V HN 0.392 nan 8.190 nan 0.000 0.447 337 G N 0.326 109.176 108.800 0.083 0.000 2.404 337 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 337 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 337 G C -0.195 174.745 174.900 0.066 0.000 1.174 337 G CA 0.994 46.149 45.100 0.090 0.000 0.780 337 G HN 0.519 nan 8.290 nan 0.000 0.537 338 P HA -0.101 nan 4.420 nan 0.000 0.216 338 P C 2.068 179.393 177.300 0.041 0.000 1.153 338 P CA 0.485 63.608 63.100 0.039 0.000 0.858 338 P CB -0.063 31.651 31.700 0.024 0.000 0.789 339 L N -0.822 120.425 121.223 0.040 0.000 2.046 339 L HA -0.132 4.209 4.340 0.001 0.000 0.208 339 L C 2.133 179.034 176.870 0.051 0.000 1.077 339 L CA 1.910 56.775 54.840 0.042 0.000 0.747 339 L CB -1.320 40.762 42.059 0.039 0.000 0.896 339 L HN 0.004 nan 8.230 nan 0.000 0.432 340 L N -0.271 120.987 121.223 0.058 0.000 2.017 340 L HA -0.243 4.097 4.340 0.001 0.000 0.208 340 L C 2.460 179.370 176.870 0.066 0.000 1.073 340 L CA 1.148 56.025 54.840 0.062 0.000 0.745 340 L CB -0.713 41.389 42.059 0.071 0.000 0.894 340 L HN 0.359 nan 8.230 nan 0.000 0.432 341 N N -0.306 118.434 118.700 0.067 0.000 2.043 341 N HA -0.181 4.560 4.740 0.001 0.000 0.193 341 N C 1.775 177.323 175.510 0.064 0.000 1.037 341 N CA 2.115 55.205 53.050 0.066 0.000 0.851 341 N CB -0.539 37.983 38.487 0.058 0.000 1.027 341 N HN 0.278 nan 8.380 nan 0.000 0.422 342 T N 1.783 116.370 114.554 0.055 0.000 2.760 342 T HA -0.168 4.182 4.350 0.001 0.000 0.269 342 T C 1.872 176.613 174.700 0.069 0.000 1.047 342 T CA 1.064 63.196 62.100 0.053 0.000 1.139 342 T CB -0.114 68.780 68.868 0.044 0.000 0.855 342 T HN 0.288 nan 8.240 nan 0.000 0.471 343 M N 0.453 120.103 119.600 0.082 0.000 2.236 343 M HA 0.035 4.516 4.480 0.001 0.000 0.266 343 M C 2.032 178.442 176.300 0.185 0.000 1.070 343 M CA 1.457 56.827 55.300 0.116 0.000 1.137 343 M CB -0.050 32.606 32.600 0.092 0.000 1.378 343 M HN 0.428 nan 8.290 nan 0.000 0.426 344 I N -2.403 118.262 120.570 0.159 0.000 3.081 344 I HA 0.128 4.299 4.170 0.001 0.000 0.274 344 I C 0.283 176.496 176.117 0.159 0.000 1.178 344 I CA 0.172 61.603 61.300 0.220 0.000 1.460 344 I CB -0.300 37.792 38.000 0.154 0.000 1.137 344 I HN -0.150 nan 8.210 nan 0.000 0.443 345 K N 2.709 123.168 120.400 0.099 0.000 2.436 345 K HA 0.263 4.584 4.320 0.001 0.000 0.282 345 K C 1.008 177.635 176.600 0.044 0.000 1.044 345 K CA 0.785 57.112 56.287 0.067 0.000 1.028 345 K CB 0.160 32.691 32.500 0.051 0.000 0.919 345 K HN 0.592 nan 8.250 nan 0.000 0.474 346 G N 2.950 111.770 108.800 0.032 0.000 2.155 346 G HA2 -0.311 3.650 3.960 0.001 0.000 0.257 346 G HA3 -0.311 3.650 3.960 0.001 0.000 0.257 346 G C 0.747 175.632 174.900 -0.026 0.000 0.983 346 G CA 0.380 45.483 45.100 0.005 0.000 0.676 346 G HN 0.701 nan 8.290 nan 0.000 0.528 347 R N -2.323 118.163 120.500 -0.025 0.000 2.302 347 R HA 0.264 4.605 4.340 0.001 0.000 0.187 347 R C 1.301 177.406 176.300 -0.326 0.000 0.904 347 R CA 0.830 56.836 56.100 -0.157 0.000 1.105 347 R CB 0.300 30.545 30.300 -0.091 0.000 1.239 347 R HN 0.416 nan 8.270 nan 0.000 0.620 348 Y N 0.879 121.187 120.300 0.014 0.000 2.499 348 Y HA 0.172 4.723 4.550 0.001 0.000 0.253 348 Y C 0.464 176.373 175.900 0.016 0.000 1.105 348 Y CA -0.882 57.226 58.100 0.013 0.000 1.240 348 Y CB 0.481 38.950 38.460 0.015 0.000 1.289 348 Y HN 0.109 nan 8.280 nan 0.000 0.534 349 N N 0.000 118.788 118.700 0.147 0.000 1.763 349 N HA 0.000 4.741 4.740 0.001 0.000 0.220 349 N CA 0.000 53.109 53.050 0.099 0.000 0.885 349 N CB 0.000 38.542 38.487 0.092 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667