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 1tyz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVX XXXXXXXXRS WEDALESVRA DATA SEQUENCE AGGKPYAIPA GCSDHPLGGL GFVGFAEEVR AQEAELGFKF DYVVVCSVTG DATA SEQUENCE STQAGMVVGF AADGRADRVI GVDASAKPAQ TREQITRIAR QTAEKVGLER DATA SEQUENCE DIMRADVVLD ERFAGPEYGL PNEGTLEAIR LCARTEGMLT DPVYEGKSMH DATA SEQUENCE GMIEMVRNGE FPEGSRVLYA HLGGVPALNG YSFIFRDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 N N 1.171 119.907 118.700 0.061 0.000 2.716 2 N HA 0.397 5.137 4.740 -0.000 0.000 0.253 2 N C -0.633 174.960 175.510 0.138 0.000 1.170 2 N CA -0.631 52.460 53.050 0.068 0.000 0.807 2 N CB 1.321 39.830 38.487 0.037 0.000 1.183 2 N HN 0.803 nan 8.380 nan 0.000 0.524 3 L N 2.070 123.372 121.223 0.132 0.000 2.131 3 L HA 0.131 4.471 4.340 -0.000 0.000 0.206 3 L C 1.569 178.601 176.870 0.270 0.000 1.087 3 L CA 1.644 56.606 54.840 0.203 0.000 0.767 3 L CB -0.435 41.663 42.059 0.065 0.000 0.917 3 L HN 0.509 nan 8.230 nan 0.000 0.441 4 Q N 0.472 120.363 119.800 0.153 0.000 2.458 4 Q HA -0.241 4.099 4.340 -0.000 0.000 0.215 4 Q C 2.304 178.357 176.000 0.087 0.000 0.989 4 Q CA 1.786 57.663 55.803 0.122 0.000 0.895 4 Q CB -1.130 27.644 28.738 0.060 0.000 0.934 4 Q HN 0.748 nan 8.270 nan 0.000 0.475 5 R N 0.737 121.256 120.500 0.031 0.000 2.148 5 R HA 0.032 4.372 4.340 -0.000 0.000 0.223 5 R C 0.723 176.871 176.300 -0.254 0.000 1.088 5 R CA 0.833 56.819 56.100 -0.190 0.000 0.985 5 R CB -0.681 29.368 30.300 -0.418 0.000 0.880 5 R HN 0.167 nan 8.270 nan 0.000 0.451 6 F N 0.930 120.961 119.950 0.135 0.000 2.404 6 F HA 0.450 4.976 4.527 -0.000 0.000 0.345 6 F C -2.010 173.928 175.800 0.231 0.000 1.110 6 F CA -3.190 54.931 58.000 0.202 0.000 1.130 6 F CB 1.526 40.682 39.000 0.259 0.000 1.129 6 F HN -0.047 nan 8.300 nan 0.000 0.500 7 P HA 0.120 nan 4.420 nan 0.000 0.267 7 P C -0.733 176.544 177.300 -0.039 0.000 1.205 7 P CA -0.332 62.834 63.100 0.110 0.000 0.765 7 P CB 0.565 32.319 31.700 0.091 0.000 0.828 8 R N 3.535 123.903 120.500 -0.220 0.000 2.288 8 R HA 0.298 4.638 4.340 -0.000 0.000 0.326 8 R C -1.116 175.036 176.300 -0.246 0.000 0.959 8 R CA -0.800 54.974 56.100 -0.544 0.000 0.834 8 R CB 0.271 30.167 30.300 -0.673 0.000 1.157 8 R HN 0.407 nan 8.270 nan 0.000 0.470 9 Y N 6.748 126.889 120.300 -0.266 0.000 2.335 9 Y HA 0.245 4.795 4.550 -0.000 0.000 0.331 9 Y C -1.869 173.944 175.900 -0.146 0.000 1.094 9 Y CA -1.847 56.161 58.100 -0.153 0.000 1.253 9 Y CB 1.011 39.403 38.460 -0.113 0.000 1.203 9 Y HN 0.483 nan 8.280 nan 0.000 0.508 10 P HA 0.094 nan 4.420 nan 0.000 0.276 10 P C -0.499 176.747 177.300 -0.091 0.000 1.264 10 P CA 0.414 63.374 63.100 -0.232 0.000 0.769 10 P CB 0.901 32.438 31.700 -0.271 0.000 0.840 11 L N 2.409 123.596 121.223 -0.060 0.000 3.217 11 L HA 0.173 4.513 4.340 -0.000 0.000 0.288 11 L C 1.138 177.873 176.870 -0.225 0.000 1.202 11 L CA 0.087 54.874 54.840 -0.087 0.000 1.027 11 L CB 0.617 42.670 42.059 -0.010 0.000 1.427 11 L HN 0.366 nan 8.230 nan 0.000 0.600 12 T N -4.694 109.733 114.554 -0.212 0.000 2.940 12 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 12 T C 0.550 175.094 174.700 -0.259 0.000 1.045 12 T CA -0.491 61.440 62.100 -0.281 0.000 1.018 12 T CB 1.268 70.053 68.868 -0.137 0.000 1.151 12 T HN -0.137 nan 8.240 nan 0.000 0.529 13 F N 1.176 121.104 119.950 -0.037 0.000 2.407 13 F HA 0.438 4.964 4.527 -0.000 0.000 0.299 13 F C 1.924 177.703 175.800 -0.036 0.000 1.097 13 F CA 0.946 58.925 58.000 -0.036 0.000 1.422 13 F CB -0.592 38.394 39.000 -0.024 0.000 1.067 13 F HN 1.212 nan 8.300 nan 0.000 0.539 14 G N -1.374 107.497 108.800 0.117 0.000 2.340 14 G HA2 0.125 4.085 3.960 -0.000 0.000 0.282 14 G HA3 0.125 4.085 3.960 -0.000 0.000 0.282 14 G C -2.886 172.038 174.900 0.041 0.000 1.312 14 G CA -1.326 43.807 45.100 0.055 0.000 0.942 14 G HN -0.214 nan 8.290 nan 0.000 0.495 15 P HA 0.291 nan 4.420 nan 0.000 0.263 15 P C 0.549 177.864 177.300 0.024 0.000 1.175 15 P CA 0.559 63.657 63.100 -0.003 0.000 0.761 15 P CB 0.322 32.010 31.700 -0.021 0.000 0.794 16 T N 1.810 116.378 114.554 0.024 0.000 2.869 16 T HA 0.371 4.721 4.350 -0.000 0.000 0.295 16 T C -2.201 172.526 174.700 0.045 0.000 0.987 16 T CA -1.952 60.184 62.100 0.059 0.000 1.109 16 T CB 0.258 69.182 68.868 0.093 0.000 0.932 16 T HN 0.213 nan 8.240 nan 0.000 0.518 17 P HA 0.326 nan 4.420 nan 0.000 0.272 17 P C -0.685 176.663 177.300 0.079 0.000 1.223 17 P CA -0.444 62.693 63.100 0.061 0.000 0.784 17 P CB 0.717 32.454 31.700 0.062 0.000 0.923 18 I N 2.044 122.669 120.570 0.092 0.000 2.389 18 I HA 0.257 4.426 4.170 -0.000 0.000 0.288 18 I C 0.379 176.612 176.117 0.193 0.000 0.999 18 I CA -0.496 60.883 61.300 0.132 0.000 1.129 18 I CB 1.550 39.626 38.000 0.127 0.000 1.288 18 I HN 0.245 nan 8.210 nan 0.000 0.444 19 Q N 7.592 127.517 119.800 0.208 0.000 2.345 19 Q HA 0.514 4.854 4.340 -0.000 0.000 0.268 19 Q C -2.542 173.591 176.000 0.223 0.000 1.054 19 Q CA -1.919 54.000 55.803 0.193 0.000 0.835 19 Q CB 2.431 31.243 28.738 0.124 0.000 1.339 19 Q HN 0.324 nan 8.270 nan 0.000 0.447 20 P HA 0.158 nan 4.420 nan 0.000 0.282 20 P C -0.738 176.505 177.300 -0.095 0.000 1.249 20 P CA -0.201 62.838 63.100 -0.102 0.000 0.806 20 P CB 0.939 32.566 31.700 -0.122 0.000 0.984 21 L N 1.992 123.113 121.223 -0.170 0.000 2.843 21 L HA 0.272 4.612 4.340 -0.000 0.000 0.234 21 L C 1.794 178.598 176.870 -0.110 0.000 1.264 21 L CA -0.459 54.323 54.840 -0.095 0.000 1.052 21 L CB 0.161 42.174 42.059 -0.076 0.000 1.372 21 L HN 0.372 nan 8.230 nan 0.000 0.466 22 A N 0.885 123.644 122.820 -0.102 0.000 1.892 22 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 22 A C 2.406 179.970 177.584 -0.033 0.000 1.188 22 A CA 1.710 53.703 52.037 -0.073 0.000 0.631 22 A CB -0.213 18.754 19.000 -0.055 0.000 0.822 22 A HN 0.585 nan 8.150 nan 0.000 0.447 23 R N -1.389 119.096 120.500 -0.025 0.000 2.066 23 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 23 R C 2.168 178.476 176.300 0.013 0.000 1.131 23 R CA 1.419 57.517 56.100 -0.003 0.000 0.955 23 R CB -0.495 29.798 30.300 -0.011 0.000 0.851 23 R HN 0.498 nan 8.270 nan 0.000 0.432 24 L N 0.607 121.818 121.223 -0.020 0.000 2.042 24 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 24 L C 1.891 178.778 176.870 0.029 0.000 1.076 24 L CA 1.891 56.723 54.840 -0.013 0.000 0.749 24 L CB -0.516 41.504 42.059 -0.065 0.000 0.893 24 L HN 0.047 nan 8.230 nan 0.000 0.432 25 S N -0.492 115.205 115.700 -0.006 0.000 2.368 25 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 25 S C 1.964 176.576 174.600 0.021 0.000 1.030 25 S CA 1.679 59.877 58.200 -0.003 0.000 0.999 25 S CB -0.380 62.811 63.200 -0.015 0.000 0.844 25 S HN 0.496 nan 8.310 nan 0.000 0.459 26 K N 0.506 120.924 120.400 0.031 0.000 2.057 26 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 26 K C 2.126 178.752 176.600 0.042 0.000 1.050 26 K CA 1.524 57.829 56.287 0.031 0.000 0.935 26 K CB -0.239 32.279 32.500 0.029 0.000 0.715 26 K HN 0.434 nan 8.250 nan 0.000 0.439 27 H N 0.450 119.507 119.070 -0.021 0.000 2.352 27 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 27 H C 1.296 176.614 175.328 -0.016 0.000 1.097 27 H CA 1.852 57.889 56.048 -0.019 0.000 1.311 27 H CB 0.028 29.776 29.762 -0.023 0.000 1.377 27 H HN 0.157 nan 8.280 nan 0.000 0.504 28 L N -0.714 120.542 121.223 0.055 0.000 2.645 28 L HA 0.209 4.549 4.340 -0.000 0.000 0.234 28 L C 1.508 178.361 176.870 -0.027 0.000 1.165 28 L CA 0.534 55.378 54.840 0.007 0.000 0.944 28 L CB 0.201 42.293 42.059 0.055 0.000 1.149 28 L HN 0.693 nan 8.230 nan 0.000 0.446 29 G N -0.946 107.828 108.800 -0.044 0.000 2.231 29 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.206 29 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.206 29 G C 0.951 175.835 174.900 -0.027 0.000 0.996 29 G CA -0.254 44.824 45.100 -0.038 0.000 0.645 29 G HN 0.491 nan 8.290 nan 0.000 0.498 30 G N 0.075 108.862 108.800 -0.022 0.000 2.196 30 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.268 30 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.268 30 G C 1.125 175.980 174.900 -0.074 0.000 0.975 30 G CA 1.616 46.704 45.100 -0.020 0.000 0.648 30 G HN 0.907 nan 8.290 nan 0.000 0.538 31 K N -0.498 119.852 120.400 -0.083 0.000 2.486 31 K HA 0.293 4.613 4.320 -0.000 0.000 0.194 31 K C 0.712 177.185 176.600 -0.212 0.000 1.033 31 K CA 0.643 56.863 56.287 -0.112 0.000 1.004 31 K CB 0.630 33.101 32.500 -0.049 0.000 0.798 31 K HN 0.428 nan 8.250 nan 0.000 0.495 32 V N 2.064 121.832 119.914 -0.244 0.000 2.760 32 V HA 0.155 4.275 4.120 -0.000 0.000 0.309 32 V C -0.809 175.106 176.094 -0.299 0.000 1.077 32 V CA -1.033 61.092 62.300 -0.291 0.000 0.910 32 V CB 2.152 33.892 31.823 -0.139 0.000 1.008 32 V HN 0.190 nan 8.190 nan 0.000 0.424 33 H N 5.134 124.206 119.070 0.003 0.000 2.705 33 H HA 0.515 5.071 4.556 -0.000 0.000 0.291 33 H C -0.471 174.895 175.328 0.064 0.000 1.085 33 H CA -0.244 55.808 56.048 0.007 0.000 1.357 33 H CB 1.008 30.835 29.762 0.110 0.000 1.419 33 H HN 0.410 nan 8.280 nan 0.000 0.462 34 L N 4.029 125.254 121.223 0.003 0.000 2.325 34 L HA 0.386 4.725 4.340 -0.000 0.000 0.279 34 L C -0.590 176.221 176.870 -0.099 0.000 1.054 34 L CA -0.676 54.180 54.840 0.027 0.000 0.804 34 L CB 0.630 42.662 42.059 -0.045 0.000 1.200 34 L HN 0.434 nan 8.230 nan 0.000 0.436 35 Y N 0.511 120.863 120.300 0.086 0.000 2.615 35 Y HA 0.750 5.300 4.550 -0.000 0.000 0.341 35 Y C -0.169 175.780 175.900 0.083 0.000 1.089 35 Y CA -1.099 57.061 58.100 0.099 0.000 1.049 35 Y CB 2.084 40.627 38.460 0.137 0.000 1.296 35 Y HN 0.536 nan 8.280 nan 0.000 0.470 36 A N 1.468 124.452 122.820 0.273 0.000 2.374 36 A HA 0.696 5.016 4.320 -0.000 0.000 0.305 36 A C -1.362 176.352 177.584 0.218 0.000 1.053 36 A CA -0.952 51.256 52.037 0.285 0.000 0.726 36 A CB 1.435 20.621 19.000 0.309 0.000 1.229 36 A HN 0.646 nan 8.150 nan 0.000 0.431 37 K N 2.084 122.609 120.400 0.207 0.000 2.263 37 K HA 0.332 4.652 4.320 -0.000 0.000 0.272 37 K C -0.444 176.294 176.600 0.230 0.000 1.033 37 K CA -0.692 55.702 56.287 0.177 0.000 0.884 37 K CB 0.564 33.169 32.500 0.175 0.000 1.107 37 K HN 0.600 nan 8.250 nan 0.000 0.460 38 R N 3.958 124.564 120.500 0.177 0.000 3.710 38 R HA 0.020 4.360 4.340 -0.000 0.000 0.201 38 R C 0.120 176.498 176.300 0.131 0.000 1.641 38 R CA -0.044 56.139 56.100 0.137 0.000 1.390 38 R CB -0.007 30.344 30.300 0.085 0.000 1.341 38 R HN 0.688 nan 8.270 nan 0.000 0.728 39 E N 1.179 121.489 120.200 0.184 0.000 2.268 39 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 39 E C 0.980 177.646 176.600 0.111 0.000 0.995 39 E CA 0.968 57.479 56.400 0.185 0.000 0.836 39 E CB 0.188 30.049 29.700 0.269 0.000 0.763 39 E HN 0.525 nan 8.360 nan 0.000 0.491 40 D N -0.310 120.111 120.400 0.035 0.000 2.350 40 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 40 D C 0.844 177.159 176.300 0.024 0.000 0.968 40 D CA 0.353 54.334 54.000 -0.031 0.000 0.894 40 D CB -0.436 40.175 40.800 -0.314 0.000 0.909 40 D HN 0.071 nan 8.370 nan 0.000 0.520 41 C N 1.753 121.087 119.300 0.058 0.000 2.638 41 C HA 0.226 4.686 4.460 -0.000 0.000 0.282 41 C C 1.516 176.622 174.990 0.193 0.000 1.473 41 C CA -0.668 58.427 59.018 0.129 0.000 1.781 41 C CB -1.271 26.530 27.740 0.101 0.000 2.780 41 C HN 0.366 nan 8.230 nan 0.000 0.531 42 N N 0.288 119.063 118.700 0.124 0.000 2.412 42 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 42 N C 0.183 175.609 175.510 -0.140 0.000 1.101 42 N CA 0.494 53.592 53.050 0.080 0.000 0.881 42 N CB 0.207 38.718 38.487 0.039 0.000 0.969 42 N HN 0.380 nan 8.380 nan 0.000 0.459 43 S N -2.367 113.196 115.700 -0.227 0.000 2.570 43 S HA 0.619 5.088 4.470 -0.000 0.000 0.270 43 S C 0.290 174.595 174.600 -0.493 0.000 1.149 43 S CA -0.434 57.360 58.200 -0.676 0.000 0.837 43 S CB 1.165 64.137 63.200 -0.380 0.000 1.124 43 S HN 0.187 nan 8.310 nan 0.000 0.465 44 G N 1.456 109.842 108.800 -0.690 0.000 3.042 44 G HA2 0.238 4.197 3.960 -0.000 0.000 0.212 44 G HA3 0.238 4.197 3.960 -0.000 0.000 0.212 44 G C 0.040 174.825 174.900 -0.192 0.000 1.166 44 G CA -0.059 44.959 45.100 -0.136 0.000 0.767 44 G HN 0.583 nan 8.290 nan 0.000 0.546 45 L N 1.442 122.514 121.223 -0.252 0.000 2.334 45 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 45 L C 1.113 177.894 176.870 -0.148 0.000 1.108 45 L CA -0.357 54.367 54.840 -0.193 0.000 0.875 45 L CB 0.741 42.682 42.059 -0.196 0.000 1.246 45 L HN 0.170 nan 8.230 nan 0.000 0.439 46 A N 3.472 126.167 122.820 -0.209 0.000 2.511 46 A HA -0.263 4.057 4.320 -0.000 0.000 0.297 46 A C 0.824 178.367 177.584 -0.068 0.000 1.476 46 A CA 1.101 52.994 52.037 -0.239 0.000 0.757 46 A CB -1.868 17.104 19.000 -0.048 0.000 1.072 46 A HN 0.872 nan 8.150 nan 0.000 0.413 47 F N -3.936 116.018 119.950 0.008 0.000 2.666 47 F HA -0.216 4.311 4.527 -0.000 0.000 0.458 47 F C 2.112 177.912 175.800 -0.000 0.000 0.561 47 F CA 1.648 59.658 58.000 0.016 0.000 1.129 47 F CB -1.800 37.216 39.000 0.027 0.000 1.751 47 F HN 2.246 nan 8.300 nan 0.000 0.275 48 G N -0.167 108.702 108.800 0.115 0.000 2.602 48 G HA2 0.296 4.255 3.960 -0.000 0.000 0.306 48 G HA3 0.296 4.255 3.960 -0.000 0.000 0.306 48 G C 1.127 176.081 174.900 0.091 0.000 1.301 48 G CA 1.297 46.431 45.100 0.056 0.000 0.974 48 G HN 2.230 nan 8.290 nan 0.000 0.547 49 G N -2.139 106.707 108.800 0.076 0.000 2.347 49 G HA2 0.411 4.370 3.960 -0.000 0.000 0.341 49 G HA3 0.411 4.370 3.960 -0.000 0.000 0.341 49 G C 0.657 175.629 174.900 0.120 0.000 1.287 49 G CA 0.679 45.835 45.100 0.093 0.000 0.984 49 G HN 2.062 nan 8.290 nan 0.000 0.526 50 N N 0.234 119.025 118.700 0.152 0.000 2.137 50 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 50 N C 1.673 177.342 175.510 0.263 0.000 1.017 50 N CA 2.078 55.306 53.050 0.296 0.000 0.859 50 N CB -0.338 38.225 38.487 0.127 0.000 1.002 50 N HN 0.472 nan 8.380 nan 0.000 0.428 51 K N 0.389 120.858 120.400 0.115 0.000 2.103 51 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 51 K C 2.095 178.754 176.600 0.098 0.000 1.048 51 K CA 1.403 57.744 56.287 0.091 0.000 0.930 51 K CB -1.143 31.381 32.500 0.039 0.000 0.716 51 K HN 0.381 nan 8.250 nan 0.000 0.444 52 T N 1.118 115.718 114.554 0.077 0.000 2.788 52 T HA -0.154 4.195 4.350 -0.000 0.000 0.268 52 T C 1.953 176.679 174.700 0.044 0.000 1.044 52 T CA 1.397 63.521 62.100 0.040 0.000 1.139 52 T CB -0.076 68.793 68.868 0.002 0.000 0.867 52 T HN 0.318 nan 8.240 nan 0.000 0.454 53 R N 1.144 121.683 120.500 0.065 0.000 2.081 53 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 53 R C 2.278 178.626 176.300 0.081 0.000 1.131 53 R CA 1.354 57.458 56.100 0.006 0.000 0.960 53 R CB -0.069 30.126 30.300 -0.176 0.000 0.856 53 R HN 0.320 nan 8.270 nan 0.000 0.436 54 K N 0.444 120.947 120.400 0.171 0.000 2.009 54 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 54 K C 2.131 178.819 176.600 0.147 0.000 1.049 54 K CA 1.661 58.062 56.287 0.190 0.000 0.929 54 K CB -0.246 32.362 32.500 0.179 0.000 0.714 54 K HN 0.208 nan 8.250 nan 0.000 0.440 55 L N 1.324 122.604 121.223 0.094 0.000 2.261 55 L HA -0.195 4.144 4.340 -0.000 0.000 0.216 55 L C 2.090 178.986 176.870 0.043 0.000 1.114 55 L CA 1.100 55.974 54.840 0.057 0.000 0.777 55 L CB -0.420 41.660 42.059 0.034 0.000 0.910 55 L HN 0.256 nan 8.230 nan 0.000 0.440 56 E N -0.633 119.590 120.200 0.038 0.000 2.160 56 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 56 E C 1.714 178.231 176.600 -0.139 0.000 0.991 56 E CA 1.397 57.768 56.400 -0.049 0.000 0.810 56 E CB -0.100 29.516 29.700 -0.141 0.000 0.742 56 E HN 0.573 nan 8.360 nan 0.000 0.466 57 Y N -0.589 119.729 120.300 0.030 0.000 2.523 57 Y HA 0.016 4.566 4.550 -0.000 0.000 0.279 57 Y C 1.730 177.649 175.900 0.033 0.000 1.139 57 Y CA 0.143 58.267 58.100 0.040 0.000 1.296 57 Y CB 0.364 38.828 38.460 0.008 0.000 1.045 57 Y HN -0.017 nan 8.280 nan 0.000 0.538 58 L N -1.011 120.276 121.223 0.108 0.000 2.298 58 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 58 L C 1.990 178.786 176.870 -0.125 0.000 1.084 58 L CA 0.660 55.525 54.840 0.041 0.000 0.816 58 L CB -0.387 41.672 42.059 0.000 0.000 0.967 58 L HN 0.155 nan 8.230 nan 0.000 0.460 59 I N 0.469 120.949 120.570 -0.149 0.000 2.208 59 I HA -0.188 3.981 4.170 -0.000 0.000 0.245 59 I C -0.168 175.788 176.117 -0.267 0.000 1.097 59 I CA 1.662 62.787 61.300 -0.292 0.000 1.363 59 I CB -2.224 35.583 38.000 -0.322 0.000 1.051 59 I HN 0.184 nan 8.210 nan 0.000 0.413 60 P HA -0.186 nan 4.420 nan 0.000 0.215 60 P C 1.702 178.964 177.300 -0.063 0.000 1.153 60 P CA 1.417 64.497 63.100 -0.032 0.000 0.853 60 P CB 0.002 31.737 31.700 0.059 0.000 0.788 61 E N -0.351 119.818 120.200 -0.052 0.000 2.077 61 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 61 E C 1.953 178.443 176.600 -0.183 0.000 0.989 61 E CA 1.194 57.585 56.400 -0.016 0.000 0.800 61 E CB -0.526 29.266 29.700 0.153 0.000 0.746 61 E HN 0.049 nan 8.360 nan 0.000 0.452 62 A N 0.880 123.341 122.820 -0.599 0.000 1.940 62 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 62 A C 2.160 179.569 177.584 -0.292 0.000 1.176 62 A CA 1.174 52.760 52.037 -0.751 0.000 0.631 62 A CB -0.550 17.779 19.000 -1.119 0.000 0.814 62 A HN 0.293 nan 8.150 nan 0.000 0.446 63 L N -1.107 119.970 121.223 -0.244 0.000 2.044 63 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 63 L C 3.123 179.952 176.870 -0.069 0.000 1.075 63 L CA 0.879 55.633 54.840 -0.144 0.000 0.747 63 L CB -0.686 41.288 42.059 -0.142 0.000 0.903 63 L HN 0.410 nan 8.230 nan 0.000 0.435 64 A N -0.292 122.501 122.820 -0.045 0.000 1.927 64 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 64 A C 1.313 178.900 177.584 0.005 0.000 1.185 64 A CA 1.265 53.300 52.037 -0.004 0.000 0.639 64 A CB -0.575 18.438 19.000 0.021 0.000 0.820 64 A HN 0.476 nan 8.150 nan 0.000 0.451 65 Q N -1.701 118.105 119.800 0.009 0.000 2.317 65 Q HA 0.429 4.769 4.340 -0.000 0.000 0.229 65 Q C 0.804 176.809 176.000 0.009 0.000 0.984 65 Q CA -0.032 55.790 55.803 0.032 0.000 0.911 65 Q CB 0.516 29.302 28.738 0.080 0.000 1.217 65 Q HN 0.332 nan 8.270 nan 0.000 0.501 66 G N 0.424 109.234 108.800 0.016 0.000 3.374 66 G HA2 0.032 3.992 3.960 -0.000 0.000 0.252 66 G HA3 0.032 3.992 3.960 -0.000 0.000 0.252 66 G C -0.042 174.860 174.900 0.003 0.000 1.326 66 G CA -0.400 44.702 45.100 0.003 0.000 1.133 66 G HN 0.540 nan 8.290 nan 0.000 0.528 67 C N 1.759 121.065 119.300 0.009 0.000 2.596 67 C HA 0.123 4.583 4.460 -0.000 0.000 0.414 67 C C 1.493 176.479 174.990 -0.008 0.000 1.396 67 C CA -0.076 58.955 59.018 0.023 0.000 1.698 67 C CB 0.505 28.282 27.740 0.061 0.000 2.572 67 C HN 0.744 nan 8.230 nan 0.000 0.604 68 D N 0.640 121.042 120.400 0.002 0.000 2.441 68 D HA 0.029 4.669 4.640 -0.000 0.000 0.210 68 D C 0.062 176.359 176.300 -0.005 0.000 1.102 68 D CA 0.215 54.208 54.000 -0.012 0.000 0.840 68 D CB 0.221 41.014 40.800 -0.011 0.000 0.990 68 D HN 0.523 nan 8.370 nan 0.000 0.505 69 T N 0.997 115.561 114.554 0.016 0.000 2.881 69 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 69 T C -0.385 174.352 174.700 0.062 0.000 1.000 69 T CA -0.643 61.471 62.100 0.023 0.000 0.978 69 T CB 2.162 71.036 68.868 0.010 0.000 0.997 69 T HN -0.000 nan 8.240 nan 0.000 0.443 70 L N 3.039 124.300 121.223 0.063 0.000 2.282 70 L HA 0.676 5.016 4.340 -0.000 0.000 0.288 70 L C -0.628 176.303 176.870 0.102 0.000 1.033 70 L CA -0.987 53.922 54.840 0.115 0.000 0.807 70 L CB 1.419 43.535 42.059 0.096 0.000 1.209 70 L HN 0.341 nan 8.230 nan 0.000 0.423 71 V N 2.620 122.611 119.914 0.129 0.000 2.444 71 V HA 0.546 4.666 4.120 -0.000 0.000 0.294 71 V C -0.088 176.189 176.094 0.305 0.000 1.022 71 V CA -0.191 62.181 62.300 0.121 0.000 0.850 71 V CB 1.701 33.496 31.823 -0.047 0.000 0.992 71 V HN 0.864 nan 8.190 nan 0.000 0.426 72 S N 3.929 119.822 115.700 0.323 0.000 2.840 72 S HA 0.872 5.342 4.470 -0.000 0.000 0.307 72 S C -1.366 173.421 174.600 0.311 0.000 1.180 72 S CA -0.546 57.864 58.200 0.350 0.000 0.846 72 S CB 1.809 65.108 63.200 0.165 0.000 1.233 72 S HN 0.726 nan 8.310 nan 0.000 0.548 73 I N -0.193 120.428 120.570 0.085 0.000 2.842 73 I HA 0.697 4.866 4.170 -0.000 0.000 0.297 73 I C -0.802 175.239 176.117 -0.127 0.000 1.380 73 I CA -0.032 61.258 61.300 -0.017 0.000 1.018 73 I CB 1.757 39.729 38.000 -0.046 0.000 1.311 73 I HN 0.904 nan 8.210 nan 0.000 0.439 74 G N 3.338 111.909 108.800 -0.382 0.000 2.441 74 G HA2 0.506 4.466 3.960 -0.000 0.000 0.294 74 G HA3 0.506 4.466 3.960 -0.000 0.000 0.294 74 G C -0.820 173.567 174.900 -0.855 0.000 1.393 74 G CA -0.190 44.608 45.100 -0.504 0.000 0.796 74 G HN 0.933 nan 8.290 nan 0.000 0.494 75 G N -1.152 107.340 108.800 -0.513 0.000 2.684 75 G HA2 0.431 4.391 3.960 -0.000 0.000 0.255 75 G HA3 0.431 4.391 3.960 -0.000 0.000 0.255 75 G C 1.351 176.123 174.900 -0.212 0.000 1.219 75 G CA -0.266 44.634 45.100 -0.334 0.000 0.901 75 G HN 0.667 nan 8.290 nan 0.000 0.548 76 I N -0.514 119.933 120.570 -0.204 0.000 2.151 76 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 76 I C 2.094 178.038 176.117 -0.288 0.000 1.080 76 I CA 1.277 62.385 61.300 -0.320 0.000 1.339 76 I CB -0.007 37.644 38.000 -0.580 0.000 1.039 76 I HN 0.292 nan 8.210 nan 0.000 0.409 77 Q N 0.762 120.436 119.800 -0.211 0.000 2.217 77 Q HA 0.170 4.510 4.340 -0.000 0.000 0.226 77 Q C 0.386 176.447 176.000 0.102 0.000 0.875 77 Q CA -0.050 55.727 55.803 -0.043 0.000 0.974 77 Q CB 0.297 29.073 28.738 0.065 0.000 1.079 77 Q HN 0.277 nan 8.270 nan 0.000 0.463 78 S N 1.083 116.831 115.700 0.080 0.000 2.563 78 S HA 0.011 4.480 4.470 -0.000 0.000 0.294 78 S C 1.164 175.836 174.600 0.120 0.000 1.279 78 S CA -0.102 58.182 58.200 0.140 0.000 1.069 78 S CB 0.422 63.653 63.200 0.052 0.000 0.828 78 S HN 0.296 nan 8.310 nan 0.000 0.497 79 N N 3.144 121.933 118.700 0.148 0.000 2.333 79 N HA -0.082 4.658 4.740 -0.000 0.000 0.178 79 N C 1.746 177.296 175.510 0.067 0.000 1.018 79 N CA 0.970 54.081 53.050 0.102 0.000 0.882 79 N CB -0.367 38.167 38.487 0.078 0.000 0.984 79 N HN 0.833 nan 8.380 nan 0.000 0.434 80 Q N 1.401 121.234 119.800 0.054 0.000 2.030 80 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 80 Q C 1.898 177.925 176.000 0.045 0.000 0.986 80 Q CA 2.693 58.521 55.803 0.041 0.000 0.843 80 Q CB -0.692 28.069 28.738 0.039 0.000 0.904 80 Q HN 0.398 nan 8.270 nan 0.000 0.420 81 T N -1.664 112.913 114.554 0.039 0.000 2.881 81 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 81 T C 1.849 176.572 174.700 0.038 0.000 1.068 81 T CA 1.096 63.216 62.100 0.033 0.000 1.131 81 T CB -0.312 68.560 68.868 0.006 0.000 0.871 81 T HN 0.287 nan 8.240 nan 0.000 0.479 82 R N 1.181 121.708 120.500 0.046 0.000 2.090 82 R HA 0.015 4.355 4.340 -0.000 0.000 0.228 82 R C 2.360 178.692 176.300 0.052 0.000 1.110 82 R CA 1.304 57.437 56.100 0.054 0.000 0.973 82 R CB -0.322 30.024 30.300 0.077 0.000 0.869 82 R HN 0.575 nan 8.270 nan 0.000 0.440 83 Q N -0.155 119.676 119.800 0.052 0.000 2.172 83 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 83 Q C 2.103 178.122 176.000 0.032 0.000 0.964 83 Q CA 1.219 57.046 55.803 0.040 0.000 0.855 83 Q CB 0.188 28.951 28.738 0.042 0.000 0.918 83 Q HN 0.127 nan 8.270 nan 0.000 0.444 84 V N 0.829 120.768 119.914 0.041 0.000 2.427 84 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 84 V C 2.202 178.319 176.094 0.038 0.000 1.051 84 V CA 1.691 64.018 62.300 0.045 0.000 1.048 84 V CB -0.764 31.097 31.823 0.064 0.000 0.666 84 V HN 0.378 nan 8.190 nan 0.000 0.456 85 A N -0.048 122.794 122.820 0.036 0.000 1.933 85 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 85 A C 2.357 179.956 177.584 0.025 0.000 1.175 85 A CA 1.967 54.022 52.037 0.030 0.000 0.628 85 A CB -0.555 18.462 19.000 0.028 0.000 0.814 85 A HN 0.554 nan 8.150 nan 0.000 0.444 86 A N -0.894 121.939 122.820 0.022 0.000 1.970 86 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 86 A C 2.160 179.762 177.584 0.030 0.000 1.170 86 A CA 1.372 53.417 52.037 0.013 0.000 0.645 86 A CB -0.577 18.417 19.000 -0.011 0.000 0.816 86 A HN 0.305 nan 8.150 nan 0.000 0.447 87 V N -0.092 119.837 119.914 0.025 0.000 2.379 87 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 87 V C 3.049 179.171 176.094 0.045 0.000 1.044 87 V CA 1.712 64.036 62.300 0.040 0.000 1.036 87 V CB -1.124 30.705 31.823 0.010 0.000 0.664 87 V HN 0.589 nan 8.190 nan 0.000 0.453 88 A N 0.342 123.174 122.820 0.021 0.000 1.859 88 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 88 A C 2.470 180.059 177.584 0.008 0.000 1.198 88 A CA 2.618 54.658 52.037 0.004 0.000 0.629 88 A CB -1.118 17.890 19.000 0.013 0.000 0.830 88 A HN 0.591 nan 8.150 nan 0.000 0.446 89 A N -0.989 121.847 122.820 0.026 0.000 1.873 89 A HA -0.282 4.037 4.320 -0.000 0.000 0.218 89 A C 2.073 179.681 177.584 0.040 0.000 1.193 89 A CA 2.487 54.540 52.037 0.027 0.000 0.629 89 A CB -1.094 17.925 19.000 0.033 0.000 0.826 89 A HN 0.841 nan 8.150 nan 0.000 0.447 90 H N -0.363 118.693 119.070 -0.023 0.000 2.387 90 H HA 0.034 4.590 4.556 -0.000 0.000 0.299 90 H C 1.531 176.851 175.328 -0.013 0.000 1.090 90 H CA 1.844 57.884 56.048 -0.014 0.000 1.332 90 H CB -0.204 29.551 29.762 -0.011 0.000 1.386 90 H HN 0.381 nan 8.280 nan 0.000 0.516 91 L N -1.102 120.064 121.223 -0.095 0.000 2.509 91 L HA 0.166 4.506 4.340 -0.000 0.000 0.222 91 L C 1.607 178.397 176.870 -0.132 0.000 1.123 91 L CA 0.563 55.303 54.840 -0.166 0.000 0.856 91 L CB 0.105 42.064 42.059 -0.167 0.000 0.985 91 L HN 0.647 nan 8.230 nan 0.000 0.456 92 G N 0.152 108.897 108.800 -0.092 0.000 2.136 92 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 92 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 92 G C 0.172 175.042 174.900 -0.051 0.000 0.989 92 G CA -0.028 45.032 45.100 -0.067 0.000 0.682 92 G HN 0.221 nan 8.290 nan 0.000 0.522 93 M N -0.227 119.345 119.600 -0.047 0.000 2.528 93 M HA 0.464 4.944 4.480 -0.000 0.000 0.318 93 M C 0.803 177.094 176.300 -0.016 0.000 1.195 93 M CA -0.575 54.704 55.300 -0.034 0.000 1.000 93 M CB 1.384 33.959 32.600 -0.042 0.000 1.615 93 M HN 0.047 nan 8.290 nan 0.000 0.469 94 K N 0.264 120.659 120.400 -0.009 0.000 2.120 94 K HA 0.407 4.727 4.320 -0.000 0.000 0.245 94 K C -0.872 175.733 176.600 0.007 0.000 1.024 94 K CA -0.397 55.889 56.287 -0.002 0.000 0.906 94 K CB 1.052 33.550 32.500 -0.003 0.000 1.051 94 K HN 0.668 nan 8.250 nan 0.000 0.491 95 C N 1.681 120.988 119.300 0.011 0.000 2.607 95 C HA 0.455 4.915 4.460 -0.000 0.000 0.350 95 C C -1.267 173.735 174.990 0.021 0.000 1.101 95 C CA -0.557 58.474 59.018 0.022 0.000 1.282 95 C CB 0.402 28.158 27.740 0.025 0.000 1.825 95 C HN 0.469 nan 8.230 nan 0.000 0.460 96 V N 7.241 127.171 119.914 0.026 0.000 2.417 96 V HA 0.581 4.701 4.120 -0.000 0.000 0.291 96 V C -0.337 175.786 176.094 0.049 0.000 1.024 96 V CA -0.357 61.956 62.300 0.021 0.000 0.861 96 V CB 1.622 33.443 31.823 -0.003 0.000 0.985 96 V HN 0.770 nan 8.190 nan 0.000 0.436 97 L N 5.075 126.324 121.223 0.043 0.000 2.381 97 L HA 0.589 4.929 4.340 -0.000 0.000 0.274 97 L C -0.692 176.205 176.870 0.046 0.000 0.988 97 L CA -0.844 54.031 54.840 0.058 0.000 0.824 97 L CB 2.232 44.308 42.059 0.028 0.000 1.263 97 L HN 0.331 nan 8.230 nan 0.000 0.410 98 V N 3.542 123.508 119.914 0.088 0.000 2.334 98 V HA 0.263 4.383 4.120 -0.000 0.000 0.267 98 V C -0.075 175.979 176.094 -0.067 0.000 1.040 98 V CA -0.536 61.801 62.300 0.062 0.000 0.866 98 V CB 0.890 32.833 31.823 0.200 0.000 1.019 98 V HN 0.690 nan 8.190 nan 0.000 0.468 99 Q N 4.298 124.032 119.800 -0.110 0.000 2.312 99 Q HA 0.685 5.025 4.340 -0.000 0.000 0.263 99 Q C -0.599 175.258 176.000 -0.238 0.000 0.995 99 Q CA -0.444 55.223 55.803 -0.227 0.000 0.853 99 Q CB 3.134 31.773 28.738 -0.166 0.000 1.300 99 Q HN 0.815 nan 8.270 nan 0.000 0.448 100 E N 1.760 121.706 120.200 -0.422 0.000 2.408 100 E HA 0.219 4.569 4.350 -0.000 0.000 0.275 100 E C -1.157 175.294 176.600 -0.249 0.000 0.935 100 E CA -0.767 55.469 56.400 -0.272 0.000 0.775 100 E CB 1.612 31.201 29.700 -0.185 0.000 1.277 100 E HN 0.389 nan 8.360 nan 0.000 0.455 101 N N 2.815 121.532 118.700 0.027 0.000 2.402 101 N HA 0.054 4.794 4.740 -0.000 0.000 0.259 101 N C -0.720 175.021 175.510 0.385 0.000 1.167 101 N CA 0.016 53.182 53.050 0.195 0.000 0.949 101 N CB 0.152 38.785 38.487 0.242 0.000 1.212 101 N HN 0.458 nan 8.380 nan 0.000 0.493 102 W N 3.429 124.863 121.300 0.223 0.000 3.325 102 W HA 0.284 4.943 4.660 -0.000 0.000 0.370 102 W C -0.443 176.262 176.519 0.311 0.000 1.169 102 W CA -0.259 57.221 57.345 0.225 0.000 1.874 102 W CB -0.309 29.275 29.460 0.207 0.000 1.076 102 W HN 0.109 nan 8.180 nan 0.000 0.684 103 V N 1.314 121.516 119.914 0.479 0.000 2.841 103 V HA 0.265 4.384 4.120 -0.000 0.000 0.310 103 V C 0.094 176.333 176.094 0.241 0.000 1.090 103 V CA -1.133 61.368 62.300 0.335 0.000 0.930 103 V CB 2.119 34.103 31.823 0.269 0.000 1.014 103 V HN -0.164 nan 8.190 nan 0.000 0.425 104 N N 3.380 122.183 118.700 0.172 0.000 2.895 104 N HA 0.265 5.005 4.740 -0.000 0.000 0.277 104 N C -1.152 174.444 175.510 0.144 0.000 1.185 104 N CA 0.247 53.373 53.050 0.127 0.000 1.106 104 N CB -0.029 38.512 38.487 0.091 0.000 1.422 104 N HN 0.719 nan 8.380 nan 0.000 0.521 105 Y N -0.306 119.937 120.300 -0.096 0.000 2.597 105 Y HA 0.418 4.968 4.550 -0.000 0.000 0.340 105 Y C -0.596 175.117 175.900 -0.312 0.000 1.097 105 Y CA -1.281 56.670 58.100 -0.249 0.000 1.037 105 Y CB 1.428 39.647 38.460 -0.402 0.000 1.305 105 Y HN 0.178 nan 8.280 nan 0.000 0.463 106 S N 1.441 116.637 115.700 -0.839 0.000 2.646 106 S HA 0.177 4.646 4.470 -0.000 0.000 0.217 106 S C -1.196 173.031 174.600 -0.621 0.000 0.836 106 S CA -0.690 57.173 58.200 -0.562 0.000 1.094 106 S CB -0.445 62.590 63.200 -0.275 0.000 1.557 106 S HN 0.666 nan 8.310 nan 0.000 0.449 107 D N 1.866 121.686 120.400 -0.967 0.000 2.443 107 D HA 0.530 5.170 4.640 -0.000 0.000 0.239 107 D C 1.531 177.703 176.300 -0.214 0.000 1.136 107 D CA 0.591 54.248 54.000 -0.571 0.000 0.879 107 D CB 1.018 41.506 40.800 -0.520 0.000 1.195 107 D HN 0.350 nan 8.370 nan 0.000 0.443 108 A N 2.872 125.605 122.820 -0.145 0.000 1.958 108 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 108 A C 1.856 179.439 177.584 -0.002 0.000 1.178 108 A CA 2.180 54.180 52.037 -0.062 0.000 0.642 108 A CB -0.731 18.239 19.000 -0.049 0.000 0.816 108 A HN 0.844 nan 8.150 nan 0.000 0.453 109 V N -4.991 114.940 119.914 0.029 0.000 3.376 109 V HA 0.209 4.328 4.120 -0.000 0.000 0.313 109 V C 1.628 177.794 176.094 0.119 0.000 1.393 109 V CA 0.317 62.655 62.300 0.064 0.000 1.125 109 V CB -1.170 30.692 31.823 0.064 0.000 1.037 109 V HN 0.382 nan 8.190 nan 0.000 0.440 110 Y N 4.151 124.428 120.300 -0.038 0.000 2.132 110 Y HA -0.253 4.297 4.550 -0.000 0.000 0.280 110 Y C 1.908 177.813 175.900 0.008 0.000 1.193 110 Y CA 2.304 60.394 58.100 -0.017 0.000 1.157 110 Y CB -0.076 38.361 38.460 -0.038 0.000 0.966 110 Y HN 0.686 nan 8.280 nan 0.000 0.511 111 D N -1.629 118.774 120.400 0.006 0.000 2.427 111 D HA 0.082 4.721 4.640 -0.000 0.000 0.224 111 D C 1.035 177.315 176.300 -0.033 0.000 1.157 111 D CA 0.025 53.972 54.000 -0.088 0.000 0.828 111 D CB -0.253 40.512 40.800 -0.059 0.000 0.974 111 D HN 0.384 nan 8.370 nan 0.000 0.498 112 R N -0.014 120.487 120.500 0.002 0.000 2.541 112 R HA 0.220 4.560 4.340 -0.000 0.000 0.332 112 R C 0.566 176.883 176.300 0.029 0.000 0.951 112 R CA 0.057 56.167 56.100 0.016 0.000 1.136 112 R CB 1.644 31.959 30.300 0.026 0.000 1.449 112 R HN 0.175 nan 8.270 nan 0.000 0.531 113 V N -3.624 116.312 119.914 0.037 0.000 3.145 113 V HA 0.867 4.986 4.120 -0.000 0.000 0.311 113 V C 0.858 176.987 176.094 0.058 0.000 1.238 113 V CA -0.180 62.154 62.300 0.056 0.000 1.066 113 V CB 0.962 32.830 31.823 0.076 0.000 1.144 113 V HN 0.299 nan 8.190 nan 0.000 0.465 114 G N 1.108 109.953 108.800 0.075 0.000 2.634 114 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.309 114 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.309 114 G C 0.700 175.649 174.900 0.082 0.000 1.265 114 G CA 1.064 46.213 45.100 0.082 0.000 0.998 114 G HN 1.079 nan 8.290 nan 0.000 0.551 115 N N 0.096 118.843 118.700 0.078 0.000 2.043 115 N HA -0.084 4.656 4.740 -0.000 0.000 0.193 115 N C 2.418 177.954 175.510 0.044 0.000 1.037 115 N CA 1.666 54.761 53.050 0.076 0.000 0.851 115 N CB -0.326 38.208 38.487 0.078 0.000 1.027 115 N HN 0.568 nan 8.380 nan 0.000 0.422 116 I N 1.377 121.949 120.570 0.003 0.000 2.286 116 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 116 I C 2.603 178.722 176.117 0.004 0.000 1.115 116 I CA 1.137 62.426 61.300 -0.018 0.000 1.392 116 I CB -0.052 37.906 38.000 -0.071 0.000 1.065 116 I HN 0.222 nan 8.210 nan 0.000 0.418 117 Q N 0.485 120.297 119.800 0.019 0.000 2.084 117 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 117 Q C 2.284 178.308 176.000 0.040 0.000 0.978 117 Q CA 1.927 57.748 55.803 0.030 0.000 0.844 117 Q CB -0.110 28.654 28.738 0.043 0.000 0.898 117 Q HN 0.518 nan 8.270 nan 0.000 0.426 118 M N -0.156 119.479 119.600 0.059 0.000 2.117 118 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 118 M C 2.376 178.700 176.300 0.041 0.000 1.065 118 M CA 1.406 56.745 55.300 0.063 0.000 1.114 118 M CB -0.058 32.604 32.600 0.103 0.000 1.361 118 M HN 0.161 nan 8.290 nan 0.000 0.408 119 S N 0.123 115.844 115.700 0.036 0.000 2.383 119 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 119 S C 1.832 176.443 174.600 0.017 0.000 1.030 119 S CA 1.226 59.440 58.200 0.024 0.000 1.002 119 S CB -0.311 62.899 63.200 0.016 0.000 0.829 119 S HN 0.431 nan 8.310 nan 0.000 0.467 120 R N 0.346 120.854 120.500 0.014 0.000 2.090 120 R HA 0.105 4.445 4.340 -0.000 0.000 0.228 120 R C 2.182 178.490 176.300 0.013 0.000 1.110 120 R CA 1.059 57.165 56.100 0.011 0.000 0.973 120 R CB -0.394 29.910 30.300 0.008 0.000 0.869 120 R HN 0.410 nan 8.270 nan 0.000 0.440 121 I N 0.963 121.543 120.570 0.017 0.000 2.252 121 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 121 I C 1.800 177.924 176.117 0.012 0.000 1.102 121 I CA 1.163 62.472 61.300 0.016 0.000 1.385 121 I CB -0.165 37.847 38.000 0.020 0.000 1.064 121 I HN 0.114 nan 8.210 nan 0.000 0.414 122 L N 0.896 122.127 121.223 0.013 0.000 2.633 122 L HA -0.006 4.334 4.340 -0.000 0.000 0.235 122 L C 1.605 178.482 176.870 0.011 0.000 1.163 122 L CA 0.758 55.605 54.840 0.011 0.000 0.859 122 L CB -0.745 41.322 42.059 0.014 0.000 0.973 122 L HN 0.549 nan 8.230 nan 0.000 0.451 123 G N -0.754 108.052 108.800 0.010 0.000 2.179 123 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 123 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 123 G C 0.475 175.380 174.900 0.008 0.000 0.977 123 G CA 0.030 45.135 45.100 0.008 0.000 0.641 123 G HN 0.558 nan 8.290 nan 0.000 0.533 124 A N 0.010 122.837 122.820 0.011 0.000 2.425 124 A HA 0.497 4.816 4.320 -0.000 0.000 0.242 124 A C 0.388 177.976 177.584 0.008 0.000 1.077 124 A CA 0.793 52.837 52.037 0.012 0.000 0.781 124 A CB 0.334 19.344 19.000 0.016 0.000 1.020 124 A HN 0.747 nan 8.150 nan 0.000 0.494 125 D N 1.393 121.797 120.400 0.007 0.000 2.411 125 D HA 0.347 4.987 4.640 -0.000 0.000 0.225 125 D C -0.758 175.544 176.300 0.004 0.000 1.156 125 D CA -0.083 53.919 54.000 0.003 0.000 0.874 125 D CB 0.490 41.290 40.800 0.001 0.000 1.034 125 D HN 0.109 nan 8.370 nan 0.000 0.502 126 V N 6.189 126.103 119.914 -0.000 0.000 2.353 126 V HA 0.271 4.391 4.120 -0.000 0.000 0.264 126 V C 0.635 176.723 176.094 -0.009 0.000 1.049 126 V CA -0.481 61.815 62.300 -0.007 0.000 0.896 126 V CB 0.271 32.086 31.823 -0.013 0.000 1.025 126 V HN 0.411 nan 8.190 nan 0.000 0.475 127 R N 5.753 126.249 120.500 -0.006 0.000 2.198 127 R HA 0.533 4.873 4.340 -0.000 0.000 0.339 127 R C -0.907 175.385 176.300 -0.013 0.000 1.020 127 R CA -0.469 55.629 56.100 -0.004 0.000 0.864 127 R CB 1.020 31.323 30.300 0.006 0.000 1.105 127 R HN 0.570 nan 8.270 nan 0.000 0.463 128 L N 4.331 125.545 121.223 -0.015 0.000 2.276 128 L HA 0.315 4.655 4.340 -0.000 0.000 0.286 128 L C 0.769 177.638 176.870 -0.002 0.000 1.061 128 L CA -0.832 53.996 54.840 -0.021 0.000 0.807 128 L CB 1.354 43.401 42.059 -0.021 0.000 1.177 128 L HN 0.400 nan 8.230 nan 0.000 0.429 140 S N 1.400 117.196 115.700 0.159 0.000 2.383 140 S HA -0.157 4.312 4.470 -0.000 0.000 0.229 140 S C 1.415 176.129 174.600 0.190 0.000 1.030 140 S CA 1.298 59.586 58.200 0.147 0.000 1.002 140 S CB 0.008 63.298 63.200 0.150 0.000 0.829 140 S HN 0.659 nan 8.310 nan 0.000 0.467 141 W N 2.181 123.509 121.300 0.048 0.000 2.329 141 W HA -0.255 4.405 4.660 -0.000 0.000 0.324 141 W C 1.942 178.476 176.519 0.026 0.000 1.222 141 W CA 1.827 59.197 57.345 0.042 0.000 1.270 141 W CB -0.357 29.137 29.460 0.056 0.000 1.167 141 W HN 0.278 nan 8.180 nan 0.000 0.467 142 E N 0.775 120.954 120.200 -0.035 0.000 2.085 142 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 142 E C 1.660 178.166 176.600 -0.157 0.000 0.994 142 E CA 2.081 58.380 56.400 -0.167 0.000 0.801 142 E CB -0.707 28.981 29.700 -0.020 0.000 0.743 142 E HN 0.266 nan 8.360 nan 0.000 0.453 143 D N -0.046 120.313 120.400 -0.069 0.000 2.123 143 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 143 D C 1.845 178.086 176.300 -0.098 0.000 0.992 143 D CA 1.444 55.409 54.000 -0.058 0.000 0.833 143 D CB -0.199 40.595 40.800 -0.010 0.000 0.954 143 D HN 0.228 nan 8.370 nan 0.000 0.455 144 A N 1.341 124.082 122.820 -0.130 0.000 1.858 144 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 144 A C 2.482 179.935 177.584 -0.218 0.000 1.190 144 A CA 0.981 52.928 52.037 -0.151 0.000 0.617 144 A CB -0.949 17.963 19.000 -0.146 0.000 0.827 144 A HN 0.170 nan 8.150 nan 0.000 0.443 145 L N -0.725 120.275 121.223 -0.372 0.000 2.013 145 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 145 L C 2.776 179.530 176.870 -0.193 0.000 1.073 145 L CA 1.668 56.303 54.840 -0.342 0.000 0.753 145 L CB -0.675 41.097 42.059 -0.478 0.000 0.890 145 L HN 0.388 nan 8.230 nan 0.000 0.432 146 E N 0.160 120.263 120.200 -0.162 0.000 2.058 146 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 146 E C 2.405 178.960 176.600 -0.075 0.000 0.997 146 E CA 1.735 58.075 56.400 -0.099 0.000 0.801 146 E CB -0.185 29.468 29.700 -0.078 0.000 0.746 146 E HN 0.571 nan 8.360 nan 0.000 0.450 147 S N 0.146 115.801 115.700 -0.075 0.000 2.383 147 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 147 S C 2.259 176.829 174.600 -0.049 0.000 1.030 147 S CA 1.441 59.609 58.200 -0.053 0.000 1.002 147 S CB -0.674 62.498 63.200 -0.047 0.000 0.829 147 S HN 0.056 nan 8.310 nan 0.000 0.467 148 V N 2.785 122.660 119.914 -0.064 0.000 2.295 148 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 148 V C 2.973 179.043 176.094 -0.040 0.000 1.049 148 V CA 2.125 64.394 62.300 -0.051 0.000 1.024 148 V CB -0.843 30.943 31.823 -0.062 0.000 0.648 148 V HN 0.505 nan 8.190 nan 0.000 0.447 149 R N 0.681 121.153 120.500 -0.046 0.000 2.066 149 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 149 R C 2.442 178.726 176.300 -0.027 0.000 1.131 149 R CA 1.449 57.529 56.100 -0.034 0.000 0.955 149 R CB -0.782 29.495 30.300 -0.038 0.000 0.851 149 R HN 0.496 nan 8.270 nan 0.000 0.432 150 A N 1.402 124.204 122.820 -0.030 0.000 2.076 150 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 150 A C 2.083 179.656 177.584 -0.019 0.000 1.160 150 A CA 1.616 53.639 52.037 -0.023 0.000 0.653 150 A CB -0.339 18.646 19.000 -0.025 0.000 0.801 150 A HN 0.404 nan 8.150 nan 0.000 0.455 151 A N -1.650 121.158 122.820 -0.021 0.000 2.307 151 A HA 0.452 4.772 4.320 -0.000 0.000 0.218 151 A C 1.505 179.081 177.584 -0.014 0.000 1.228 151 A CA 0.913 52.940 52.037 -0.017 0.000 0.857 151 A CB -0.901 18.088 19.000 -0.018 0.000 0.897 151 A HN 1.863 nan 8.150 nan 0.000 0.495 152 G N -1.413 107.378 108.800 -0.015 0.000 2.212 152 G HA2 0.131 4.091 3.960 -0.000 0.000 0.255 152 G HA3 0.131 4.091 3.960 -0.000 0.000 0.255 152 G C 0.426 175.320 174.900 -0.011 0.000 1.062 152 G CA 0.298 45.391 45.100 -0.012 0.000 0.815 152 G HN 1.459 nan 8.290 nan 0.000 0.497 153 G N -1.083 107.709 108.800 -0.013 0.000 2.658 153 G HA2 0.710 4.670 3.960 -0.000 0.000 0.292 153 G HA3 0.710 4.670 3.960 -0.000 0.000 0.292 153 G C -0.780 174.115 174.900 -0.008 0.000 1.320 153 G CA -0.518 44.576 45.100 -0.010 0.000 0.933 153 G HN 0.480 nan 8.290 nan 0.000 0.476 154 K N 1.589 121.990 120.400 0.001 0.000 2.449 154 K HA 0.454 4.774 4.320 -0.000 0.000 0.257 154 K C -2.541 174.076 176.600 0.027 0.000 0.989 154 K CA -1.876 54.418 56.287 0.012 0.000 0.916 154 K CB 2.309 34.821 32.500 0.020 0.000 1.136 154 K HN 0.268 nan 8.250 nan 0.000 0.439 155 P HA 0.075 nan 4.420 nan 0.000 0.286 155 P C -1.575 175.787 177.300 0.103 0.000 1.261 155 P CA -0.464 62.656 63.100 0.033 0.000 0.821 155 P CB 0.742 32.416 31.700 -0.044 0.000 1.013 156 Y N 2.333 122.638 120.300 0.009 0.000 2.356 156 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 156 Y C -0.283 175.676 175.900 0.099 0.000 0.958 156 Y CA -0.919 57.213 58.100 0.053 0.000 1.196 156 Y CB 0.778 39.264 38.460 0.043 0.000 1.137 156 Y HN 0.487 nan 8.280 nan 0.000 0.485 157 A N 7.887 130.563 122.820 -0.241 0.000 2.396 157 A HA 0.462 4.782 4.320 -0.000 0.000 0.279 157 A C -0.545 177.071 177.584 0.053 0.000 1.165 157 A CA -0.226 51.824 52.037 0.023 0.000 0.824 157 A CB -0.582 18.500 19.000 0.135 0.000 1.100 157 A HN 0.764 nan 8.150 nan 0.000 0.516 158 I N 6.014 126.753 120.570 0.281 0.000 2.405 158 I HA 0.256 4.426 4.170 -0.000 0.000 0.280 158 I C -1.994 174.182 176.117 0.098 0.000 1.027 158 I CA -2.092 59.304 61.300 0.160 0.000 1.161 158 I CB 1.611 39.698 38.000 0.145 0.000 1.300 158 I HN 0.515 nan 8.210 nan 0.000 0.463 159 P HA 0.003 nan 4.420 nan 0.000 0.271 159 P C -0.067 177.139 177.300 -0.158 0.000 1.238 159 P CA -0.303 62.655 63.100 -0.236 0.000 0.794 159 P CB 0.648 32.271 31.700 -0.129 0.000 0.959 160 A N 0.584 123.296 122.820 -0.180 0.000 2.584 160 A HA 0.302 4.622 4.320 -0.000 0.000 0.239 160 A C 1.642 179.218 177.584 -0.014 0.000 1.043 160 A CA 0.774 52.793 52.037 -0.030 0.000 0.756 160 A CB -1.753 17.268 19.000 0.035 0.000 0.963 160 A HN 0.898 nan 8.150 nan 0.000 0.511 161 G N 1.166 109.976 108.800 0.016 0.000 2.225 161 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.272 161 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.272 161 G C 1.005 175.901 174.900 -0.007 0.000 0.996 161 G CA 0.778 45.876 45.100 -0.003 0.000 0.710 161 G HN 2.088 nan 8.290 nan 0.000 0.522 162 C N -2.068 117.234 119.300 0.003 0.000 4.663 162 C HA -0.274 4.186 4.460 -0.000 0.000 0.272 162 C C 2.693 177.702 174.990 0.033 0.000 1.566 162 C CA 1.477 60.505 59.018 0.017 0.000 1.735 162 C CB -2.265 25.488 27.740 0.022 0.000 1.857 162 C HN 0.795 nan 8.230 nan 0.000 0.674 163 S N -0.237 115.465 115.700 0.004 0.000 2.371 163 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 163 S C 0.966 175.572 174.600 0.009 0.000 1.029 163 S CA 1.406 59.604 58.200 -0.004 0.000 0.978 163 S CB -0.093 63.083 63.200 -0.040 0.000 0.833 163 S HN 0.655 nan 8.310 nan 0.000 0.466 164 D N 0.983 121.384 120.400 0.001 0.000 2.519 164 D HA 0.095 4.735 4.640 -0.000 0.000 0.238 164 D C -0.036 176.281 176.300 0.029 0.000 1.192 164 D CA 0.241 54.237 54.000 -0.007 0.000 0.835 164 D CB -0.244 40.528 40.800 -0.047 0.000 0.975 164 D HN 0.352 nan 8.370 nan 0.000 0.490 165 H N -0.106 118.949 119.070 -0.025 0.000 2.472 165 H HA 0.193 4.748 4.556 -0.000 0.000 0.338 165 H C -1.756 173.568 175.328 -0.005 0.000 1.133 165 H CA -1.933 54.111 56.048 -0.007 0.000 1.216 165 H CB 2.410 32.180 29.762 0.013 0.000 1.497 165 H HN -0.215 nan 8.280 nan 0.000 0.500 166 P HA -0.140 nan 4.420 nan 0.000 0.216 166 P C 1.428 178.781 177.300 0.089 0.000 1.153 166 P CA 1.282 64.372 63.100 -0.016 0.000 0.858 166 P CB 0.293 31.949 31.700 -0.074 0.000 0.789 167 L N -1.972 119.452 121.223 0.335 0.000 2.554 167 L HA 0.119 4.459 4.340 -0.000 0.000 0.226 167 L C 2.389 179.311 176.870 0.086 0.000 1.137 167 L CA 0.603 55.542 54.840 0.164 0.000 0.863 167 L CB -1.135 41.080 42.059 0.260 0.000 0.985 167 L HN 0.054 nan 8.230 nan 0.000 0.451 168 G N 0.340 109.231 108.800 0.152 0.000 2.479 168 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 168 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 168 G C 1.437 176.354 174.900 0.029 0.000 1.115 168 G CA 0.780 45.926 45.100 0.077 0.000 0.757 168 G HN 0.500 nan 8.290 nan 0.000 0.560 169 G N -0.089 108.696 108.800 -0.024 0.000 3.088 169 G HA2 0.220 4.180 3.960 -0.000 0.000 0.217 169 G HA3 0.220 4.180 3.960 -0.000 0.000 0.217 169 G C 1.571 176.407 174.900 -0.107 0.000 1.159 169 G CA -0.127 44.951 45.100 -0.036 0.000 0.760 169 G HN 0.390 nan 8.290 nan 0.000 0.550 170 L N 0.855 121.930 121.223 -0.247 0.000 2.027 170 L HA 0.017 4.357 4.340 -0.000 0.000 0.206 170 L C 3.132 179.717 176.870 -0.474 0.000 1.074 170 L CA 1.152 55.676 54.840 -0.527 0.000 0.745 170 L CB -0.791 40.691 42.059 -0.962 0.000 0.898 170 L HN 0.276 nan 8.230 nan 0.000 0.433 171 G N 0.316 108.988 108.800 -0.213 0.000 2.556 171 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 171 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 171 G C 1.238 176.021 174.900 -0.196 0.000 1.156 171 G CA 1.041 46.122 45.100 -0.032 0.000 0.766 171 G HN 0.281 nan 8.290 nan 0.000 0.583 172 F N -0.041 119.885 119.950 -0.040 0.000 2.797 172 F HA 0.240 4.767 4.527 -0.000 0.000 0.302 172 F C 2.313 178.104 175.800 -0.014 0.000 1.130 172 F CA -0.256 57.737 58.000 -0.010 0.000 1.387 172 F CB 0.448 39.382 39.000 -0.111 0.000 1.107 172 F HN -0.027 nan 8.300 nan 0.000 0.577 173 V N -0.526 119.377 119.914 -0.019 0.000 2.488 173 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 173 V C 2.611 178.650 176.094 -0.092 0.000 1.046 173 V CA 1.908 64.162 62.300 -0.077 0.000 1.053 173 V CB -1.087 30.656 31.823 -0.132 0.000 0.679 173 V HN 0.418 nan 8.190 nan 0.000 0.458 174 G N -0.529 108.214 108.800 -0.095 0.000 2.442 174 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 174 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 174 G C 1.558 176.429 174.900 -0.049 0.000 1.141 174 G CA 1.044 46.114 45.100 -0.050 0.000 0.763 174 G HN 0.497 nan 8.290 nan 0.000 0.554 175 F N 2.532 122.341 119.950 -0.234 0.000 2.091 175 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 175 F C 2.753 178.474 175.800 -0.131 0.000 1.103 175 F CA 1.599 59.485 58.000 -0.189 0.000 1.228 175 F CB -0.356 38.528 39.000 -0.194 0.000 0.984 175 F HN 0.228 nan 8.300 nan 0.000 0.477 176 A N -0.204 122.594 122.820 -0.038 0.000 1.902 176 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 176 A C 2.163 179.513 177.584 -0.391 0.000 1.181 176 A CA 1.882 53.533 52.037 -0.643 0.000 0.623 176 A CB -1.050 17.267 19.000 -1.138 0.000 0.818 176 A HN 0.575 nan 8.150 nan 0.000 0.443 177 E N -0.610 119.447 120.200 -0.237 0.000 2.038 177 E HA -0.234 4.115 4.350 -0.000 0.000 0.195 177 E C 2.065 178.592 176.600 -0.121 0.000 1.000 177 E CA 1.432 57.749 56.400 -0.140 0.000 0.803 177 E CB -0.149 29.498 29.700 -0.088 0.000 0.750 177 E HN 0.739 nan 8.360 nan 0.000 0.448 178 E N -0.331 119.779 120.200 -0.150 0.000 2.097 178 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 178 E C 2.000 178.505 176.600 -0.159 0.000 1.000 178 E CA 1.378 57.685 56.400 -0.156 0.000 0.804 178 E CB 0.135 29.712 29.700 -0.205 0.000 0.740 178 E HN 0.126 nan 8.360 nan 0.000 0.454 179 V N 0.813 120.607 119.914 -0.199 0.000 2.427 179 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 179 V C 2.331 178.451 176.094 0.042 0.000 1.051 179 V CA 1.857 64.116 62.300 -0.068 0.000 1.048 179 V CB -0.466 31.391 31.823 0.058 0.000 0.666 179 V HN 0.246 nan 8.190 nan 0.000 0.456 180 R N 0.248 120.769 120.500 0.035 0.000 2.075 180 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 180 R C 2.421 178.707 176.300 -0.023 0.000 1.126 180 R CA 1.411 57.531 56.100 0.032 0.000 0.963 180 R CB -0.568 29.746 30.300 0.024 0.000 0.858 180 R HN 0.520 nan 8.270 nan 0.000 0.435 181 A N 1.026 123.822 122.820 -0.041 0.000 2.019 181 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 181 A C 1.906 179.449 177.584 -0.068 0.000 1.164 181 A CA 1.164 53.170 52.037 -0.052 0.000 0.644 181 A CB -0.192 18.777 19.000 -0.051 0.000 0.805 181 A HN 0.341 nan 8.150 nan 0.000 0.449 182 Q N -0.903 118.856 119.800 -0.069 0.000 2.302 182 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 182 Q C 1.683 177.587 176.000 -0.161 0.000 0.936 182 Q CA 0.918 56.670 55.803 -0.085 0.000 0.886 182 Q CB 0.014 28.725 28.738 -0.045 0.000 0.986 182 Q HN 0.752 nan 8.270 nan 0.000 0.487 183 E N 0.911 121.020 120.200 -0.151 0.000 2.150 183 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 183 E C 1.929 178.364 176.600 -0.276 0.000 0.985 183 E CA 0.796 57.018 56.400 -0.296 0.000 0.814 183 E CB -0.021 29.578 29.700 -0.169 0.000 0.752 183 E HN 0.314 nan 8.360 nan 0.000 0.466 184 A N 1.652 124.377 122.820 -0.158 0.000 1.858 184 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 184 A C 1.954 179.454 177.584 -0.141 0.000 1.190 184 A CA 1.590 53.554 52.037 -0.120 0.000 0.617 184 A CB -0.489 18.465 19.000 -0.076 0.000 0.827 184 A HN 0.144 nan 8.150 nan 0.000 0.443 185 E N -0.173 119.943 120.200 -0.139 0.000 2.070 185 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 185 E C 1.882 178.374 176.600 -0.180 0.000 1.004 185 E CA 1.410 57.733 56.400 -0.128 0.000 0.805 185 E CB -0.342 29.296 29.700 -0.103 0.000 0.744 185 E HN 0.621 nan 8.360 nan 0.000 0.451 186 L N -0.650 120.378 121.223 -0.325 0.000 2.275 186 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 186 L C 1.591 178.218 176.870 -0.404 0.000 1.119 186 L CA 0.656 55.191 54.840 -0.508 0.000 0.790 186 L CB -0.350 41.009 42.059 -1.167 0.000 0.919 186 L HN 0.395 nan 8.230 nan 0.000 0.443 187 G N 0.291 108.913 108.800 -0.297 0.000 2.136 187 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.242 187 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.242 187 G C 0.015 174.909 174.900 -0.010 0.000 0.989 187 G CA 0.367 45.402 45.100 -0.108 0.000 0.682 187 G HN 0.397 nan 8.290 nan 0.000 0.522 188 F N -2.275 117.569 119.950 -0.177 0.000 2.817 188 F HA 0.845 5.372 4.527 -0.000 0.000 0.317 188 F C -0.835 174.760 175.800 -0.343 0.000 1.168 188 F CA -2.174 55.685 58.000 -0.234 0.000 0.911 188 F CB 0.727 39.575 39.000 -0.253 0.000 1.337 188 F HN 0.034 nan 8.300 nan 0.000 0.464 189 K N 0.847 121.294 120.400 0.080 0.000 2.375 189 K HA 0.597 4.917 4.320 -0.000 0.000 0.249 189 K C -1.825 174.688 176.600 -0.145 0.000 0.942 189 K CA -0.692 55.536 56.287 -0.098 0.000 0.806 189 K CB 2.359 34.843 32.500 -0.027 0.000 1.227 189 K HN 0.441 nan 8.250 nan 0.000 0.430 190 F N 1.505 121.494 119.950 0.064 0.000 2.399 190 F HA 0.082 4.609 4.527 -0.000 0.000 0.342 190 F C 1.424 177.172 175.800 -0.087 0.000 1.106 190 F CA -0.123 57.873 58.000 -0.008 0.000 1.196 190 F CB 0.653 39.629 39.000 -0.040 0.000 1.163 190 F HN 0.569 nan 8.300 nan 0.000 0.547 191 D N 1.177 121.618 120.400 0.069 0.000 2.249 191 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 191 D C -0.315 175.648 176.300 -0.561 0.000 0.962 191 D CA 1.442 55.303 54.000 -0.230 0.000 0.860 191 D CB 0.171 40.881 40.800 -0.150 0.000 0.955 191 D HN 0.361 nan 8.370 nan 0.000 0.505 192 Y N -1.065 119.273 120.300 0.065 0.000 2.625 192 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 192 Y C -0.490 175.408 175.900 -0.003 0.000 1.123 192 Y CA -1.138 56.989 58.100 0.045 0.000 1.046 192 Y CB 2.043 40.599 38.460 0.160 0.000 1.299 192 Y HN -0.445 nan 8.280 nan 0.000 0.464 193 V N 2.490 122.499 119.914 0.158 0.000 2.525 193 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 193 V C -0.954 175.209 176.094 0.115 0.000 1.034 193 V CA -0.855 61.494 62.300 0.081 0.000 0.863 193 V CB 1.652 33.479 31.823 0.008 0.000 0.999 193 V HN 0.546 nan 8.190 nan 0.000 0.423 194 V N 5.576 125.558 119.914 0.115 0.000 2.439 194 V HA 0.660 4.779 4.120 -0.000 0.000 0.282 194 V C -0.175 175.877 176.094 -0.070 0.000 1.039 194 V CA -0.431 61.929 62.300 0.100 0.000 0.913 194 V CB 1.772 33.734 31.823 0.231 0.000 0.983 194 V HN 0.612 nan 8.190 nan 0.000 0.460 195 V N 5.468 125.330 119.914 -0.087 0.000 2.808 195 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 195 V C -0.438 175.577 176.094 -0.132 0.000 1.099 195 V CA -0.605 61.578 62.300 -0.196 0.000 0.920 195 V CB 1.996 33.688 31.823 -0.218 0.000 1.014 195 V HN 1.092 nan 8.190 nan 0.000 0.425 196 C N 5.129 124.339 119.300 -0.151 0.000 2.527 196 C HA 0.778 5.238 4.460 -0.000 0.000 0.396 196 C C 0.552 175.505 174.990 -0.061 0.000 1.289 196 C CA 0.238 59.231 59.018 -0.042 0.000 2.047 196 C CB 0.117 27.874 27.740 0.027 0.000 2.568 196 C HN 0.975 nan 8.230 nan 0.000 0.573 197 S N 3.469 119.172 115.700 0.005 0.000 2.594 197 S HA 0.637 5.107 4.470 -0.000 0.000 0.296 197 S C 0.159 174.787 174.600 0.047 0.000 1.124 197 S CA -0.588 57.601 58.200 -0.018 0.000 1.011 197 S CB 1.886 65.064 63.200 -0.036 0.000 1.016 197 S HN 0.725 nan 8.310 nan 0.000 0.485 198 V N 2.116 122.051 119.914 0.035 0.000 3.658 198 V HA 0.030 4.150 4.120 -0.000 0.000 0.197 198 V C 2.293 178.371 176.094 -0.027 0.000 1.295 198 V CA 0.718 63.056 62.300 0.063 0.000 1.298 198 V CB -0.441 31.528 31.823 0.243 0.000 1.347 198 V HN 0.860 nan 8.190 nan 0.000 0.548 199 T N -1.828 112.699 114.554 -0.045 0.000 3.043 199 T HA 0.296 4.646 4.350 -0.000 0.000 0.263 199 T C 1.568 176.223 174.700 -0.075 0.000 1.094 199 T CA 1.834 63.890 62.100 -0.073 0.000 1.127 199 T CB 0.722 69.552 68.868 -0.064 0.000 0.905 199 T HN 1.305 nan 8.240 nan 0.000 0.490 200 G N 0.955 109.705 108.800 -0.084 0.000 2.284 200 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.216 200 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.216 200 G C 1.269 176.111 174.900 -0.097 0.000 1.009 200 G CA 0.721 45.770 45.100 -0.085 0.000 0.625 200 G HN 1.183 nan 8.290 nan 0.000 0.501 201 S N 0.223 115.866 115.700 -0.094 0.000 2.522 201 S HA 0.114 4.584 4.470 -0.000 0.000 0.227 201 S C 1.993 176.515 174.600 -0.130 0.000 0.986 201 S CA 2.062 60.216 58.200 -0.076 0.000 0.929 201 S CB -0.270 62.914 63.200 -0.027 0.000 0.769 201 S HN 0.496 nan 8.310 nan 0.000 0.529 202 T N 2.054 116.428 114.554 -0.301 0.000 2.698 202 T HA -0.048 4.301 4.350 -0.000 0.000 0.260 202 T C 1.872 176.285 174.700 -0.477 0.000 1.044 202 T CA 1.427 63.097 62.100 -0.716 0.000 1.149 202 T CB -0.425 67.870 68.868 -0.955 0.000 0.864 202 T HN 0.552 nan 8.240 nan 0.000 0.419 203 Q N 0.467 120.086 119.800 -0.302 0.000 2.167 203 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 203 Q C 2.417 178.383 176.000 -0.056 0.000 0.970 203 Q CA 1.193 56.901 55.803 -0.157 0.000 0.855 203 Q CB -0.236 28.438 28.738 -0.106 0.000 0.911 203 Q HN 0.521 nan 8.270 nan 0.000 0.438 204 A N 0.332 123.117 122.820 -0.058 0.000 1.902 204 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 204 A C 2.230 179.820 177.584 0.010 0.000 1.181 204 A CA 1.566 53.593 52.037 -0.017 0.000 0.623 204 A CB -1.234 17.750 19.000 -0.027 0.000 0.818 204 A HN 0.579 nan 8.150 nan 0.000 0.443 205 G N -0.708 108.104 108.800 0.021 0.000 2.418 205 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 205 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 205 G C 1.658 176.615 174.900 0.095 0.000 1.158 205 G CA 1.229 46.373 45.100 0.072 0.000 0.771 205 G HN 0.463 nan 8.290 nan 0.000 0.545 206 M N -0.163 119.517 119.600 0.134 0.000 2.099 206 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 206 M C 2.731 179.192 176.300 0.269 0.000 1.067 206 M CA 0.814 56.258 55.300 0.241 0.000 1.124 206 M CB -0.334 32.434 32.600 0.280 0.000 1.353 206 M HN 0.103 nan 8.290 nan 0.000 0.410 207 V N 0.019 120.040 119.914 0.178 0.000 2.282 207 V HA -0.274 3.845 4.120 -0.000 0.000 0.249 207 V C 2.305 178.475 176.094 0.126 0.000 1.057 207 V CA 1.885 64.280 62.300 0.159 0.000 1.032 207 V CB -0.612 31.263 31.823 0.086 0.000 0.645 207 V HN 0.286 nan 8.190 nan 0.000 0.447 208 V N 0.531 120.485 119.914 0.066 0.000 2.270 208 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 208 V C 2.665 178.762 176.094 0.005 0.000 1.043 208 V CA 2.188 64.506 62.300 0.030 0.000 1.014 208 V CB -1.488 30.334 31.823 -0.002 0.000 0.645 208 V HN 0.619 nan 8.190 nan 0.000 0.447 209 G N -0.806 107.960 108.800 -0.056 0.000 2.469 209 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 209 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 209 G C 1.325 176.065 174.900 -0.266 0.000 1.136 209 G CA 0.959 45.936 45.100 -0.205 0.000 0.759 209 G HN 0.506 nan 8.290 nan 0.000 0.562 210 F N 0.842 120.844 119.950 0.088 0.000 2.754 210 F HA 0.426 4.953 4.527 -0.000 0.000 0.297 210 F C 2.627 178.460 175.800 0.055 0.000 1.122 210 F CA -0.091 57.956 58.000 0.078 0.000 1.400 210 F CB 0.061 39.120 39.000 0.098 0.000 1.117 210 F HN 0.203 nan 8.300 nan 0.000 0.587 211 A N 0.215 123.143 122.820 0.180 0.000 2.015 211 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 211 A C 2.414 180.051 177.584 0.089 0.000 1.163 211 A CA 1.369 53.477 52.037 0.119 0.000 0.646 211 A CB -0.999 18.050 19.000 0.081 0.000 0.806 211 A HN 0.240 nan 8.150 nan 0.000 0.448 212 A N 0.606 123.467 122.820 0.068 0.000 2.076 212 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 212 A C 1.242 178.862 177.584 0.059 0.000 1.160 212 A CA 1.860 53.923 52.037 0.044 0.000 0.653 212 A CB -0.476 18.529 19.000 0.009 0.000 0.801 212 A HN 0.701 nan 8.150 nan 0.000 0.455 213 D N -4.553 115.906 120.400 0.098 0.000 2.599 213 D HA 0.376 5.015 4.640 -0.000 0.000 0.249 213 D C 0.750 177.106 176.300 0.094 0.000 1.313 213 D CA 0.443 54.500 54.000 0.094 0.000 0.815 213 D CB -0.463 40.405 40.800 0.114 0.000 1.077 213 D HN 0.599 nan 8.370 nan 0.000 0.492 214 G N 1.094 109.949 108.800 0.092 0.000 2.160 214 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 214 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 214 G C 0.546 175.490 174.900 0.074 0.000 1.022 214 G CA -0.036 45.108 45.100 0.073 0.000 0.741 214 G HN 0.428 nan 8.290 nan 0.000 0.508 215 R N -0.688 119.884 120.500 0.121 0.000 2.690 215 R HA 0.533 4.873 4.340 -0.000 0.000 0.419 215 R C 2.031 178.400 176.300 0.114 0.000 1.090 215 R CA 0.376 56.521 56.100 0.076 0.000 1.064 215 R CB 0.378 30.693 30.300 0.024 0.000 1.391 215 R HN 0.349 nan 8.270 nan 0.000 0.586 216 A N 1.725 124.632 122.820 0.144 0.000 1.898 216 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 216 A C 1.684 179.331 177.584 0.105 0.000 1.181 216 A CA 1.611 53.742 52.037 0.158 0.000 0.620 216 A CB -0.114 18.962 19.000 0.127 0.000 0.819 216 A HN 0.405 nan 8.150 nan 0.000 0.442 217 D N -1.212 119.235 120.400 0.079 0.000 2.363 217 D HA -0.085 4.554 4.640 -0.000 0.000 0.226 217 D C 1.330 177.688 176.300 0.097 0.000 1.020 217 D CA 0.284 54.331 54.000 0.079 0.000 0.892 217 D CB -0.278 40.563 40.800 0.069 0.000 0.900 217 D HN 0.217 nan 8.370 nan 0.000 0.531 218 R N 0.228 120.762 120.500 0.057 0.000 2.280 218 R HA 0.163 4.503 4.340 -0.000 0.000 0.195 218 R C 0.355 176.730 176.300 0.126 0.000 0.935 218 R CA -0.081 56.057 56.100 0.063 0.000 1.033 218 R CB -0.063 30.131 30.300 -0.176 0.000 0.964 218 R HN 0.105 nan 8.270 nan 0.000 0.489 219 V N 3.732 123.686 119.914 0.066 0.000 2.381 219 V HA 0.104 4.224 4.120 -0.000 0.000 0.257 219 V C 0.702 176.860 176.094 0.106 0.000 1.057 219 V CA 0.072 62.414 62.300 0.071 0.000 1.013 219 V CB 0.186 32.070 31.823 0.101 0.000 1.069 219 V HN 0.062 nan 8.190 nan 0.000 0.484 220 I N 5.261 125.912 120.570 0.135 0.000 2.281 220 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 220 I C 1.191 177.350 176.117 0.071 0.000 1.085 220 I CA 0.080 61.450 61.300 0.117 0.000 1.257 220 I CB 0.772 38.863 38.000 0.152 0.000 1.430 220 I HN 0.632 nan 8.210 nan 0.000 0.489 221 G N 5.565 114.394 108.800 0.048 0.000 2.432 221 G HA2 0.437 4.397 3.960 -0.000 0.000 0.257 221 G HA3 0.437 4.397 3.960 -0.000 0.000 0.257 221 G C -0.446 174.483 174.900 0.049 0.000 1.238 221 G CA -0.207 44.909 45.100 0.026 0.000 0.838 221 G HN 0.374 nan 8.290 nan 0.000 0.547 222 V N 2.978 122.921 119.914 0.049 0.000 2.349 222 V HA 0.134 4.254 4.120 -0.000 0.000 0.284 222 V C -0.233 175.917 176.094 0.094 0.000 1.014 222 V CA -0.868 61.490 62.300 0.096 0.000 0.826 222 V CB 1.259 33.131 31.823 0.082 0.000 1.009 222 V HN 0.891 nan 8.190 nan 0.000 0.431 223 D N 4.209 124.666 120.400 0.095 0.000 2.455 223 D HA 0.409 5.049 4.640 -0.000 0.000 0.241 223 D C 0.659 177.022 176.300 0.105 0.000 1.138 223 D CA 0.695 54.742 54.000 0.078 0.000 0.877 223 D CB 1.708 42.536 40.800 0.046 0.000 1.187 223 D HN 0.651 nan 8.370 nan 0.000 0.451 224 A N 2.408 125.301 122.820 0.122 0.000 2.600 224 A HA 0.130 4.450 4.320 -0.000 0.000 0.252 224 A C 1.541 179.237 177.584 0.186 0.000 1.200 224 A CA 0.387 52.508 52.037 0.141 0.000 0.981 224 A CB -0.178 18.931 19.000 0.183 0.000 1.207 224 A HN 0.495 nan 8.150 nan 0.000 0.577 225 S N -0.878 114.905 115.700 0.138 0.000 2.458 225 S HA 0.364 4.834 4.470 -0.000 0.000 0.223 225 S C 1.402 176.059 174.600 0.095 0.000 1.019 225 S CA 1.281 59.547 58.200 0.111 0.000 0.937 225 S CB -0.045 63.153 63.200 -0.004 0.000 0.788 225 S HN 2.036 nan 8.310 nan 0.000 0.511 226 A N 0.368 123.224 122.820 0.061 0.000 2.952 226 A HA -0.175 4.145 4.320 -0.000 0.000 0.252 226 A C 0.456 178.044 177.584 0.007 0.000 1.323 226 A CA 1.326 53.382 52.037 0.033 0.000 0.957 226 A CB -2.339 16.690 19.000 0.049 0.000 1.130 226 A HN 0.586 nan 8.150 nan 0.000 0.799 227 K N -1.570 118.826 120.400 -0.007 0.000 3.207 227 K HA 0.312 4.632 4.320 -0.000 0.000 0.166 227 K C -2.265 174.317 176.600 -0.030 0.000 1.079 227 K CA -1.211 55.059 56.287 -0.028 0.000 0.818 227 K CB 1.267 33.737 32.500 -0.051 0.000 0.967 227 K HN 0.194 nan 8.250 nan 0.000 0.594 228 P HA -0.311 nan 4.420 nan 0.000 0.216 228 P C 1.245 178.529 177.300 -0.026 0.000 1.157 228 P CA 1.563 64.650 63.100 -0.021 0.000 0.880 228 P CB 0.308 31.994 31.700 -0.023 0.000 0.791 229 A N -0.278 122.524 122.820 -0.029 0.000 1.873 229 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 229 A C 2.273 179.837 177.584 -0.034 0.000 1.193 229 A CA 2.255 54.274 52.037 -0.029 0.000 0.629 229 A CB -1.516 17.466 19.000 -0.030 0.000 0.826 229 A HN 0.262 nan 8.150 nan 0.000 0.447 230 Q N -1.177 118.598 119.800 -0.042 0.000 2.079 230 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 230 Q C 2.198 178.167 176.000 -0.052 0.000 0.974 230 Q CA 1.777 57.549 55.803 -0.052 0.000 0.840 230 Q CB -0.493 28.203 28.738 -0.069 0.000 0.898 230 Q HN 0.662 nan 8.270 nan 0.000 0.430 231 T N 0.992 115.517 114.554 -0.049 0.000 2.746 231 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 231 T C 1.730 176.410 174.700 -0.035 0.000 1.039 231 T CA 1.254 63.327 62.100 -0.045 0.000 1.142 231 T CB -0.183 68.666 68.868 -0.032 0.000 0.866 231 T HN 0.260 nan 8.240 nan 0.000 0.444 232 R N 0.766 121.250 120.500 -0.027 0.000 2.105 232 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 232 R C 2.373 178.660 176.300 -0.021 0.000 1.135 232 R CA 1.634 57.722 56.100 -0.020 0.000 0.967 232 R CB -0.124 30.167 30.300 -0.016 0.000 0.861 232 R HN 0.254 nan 8.270 nan 0.000 0.442 233 E N 0.424 120.608 120.200 -0.027 0.000 2.107 233 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 233 E C 1.886 178.468 176.600 -0.030 0.000 0.982 233 E CA 1.443 57.828 56.400 -0.026 0.000 0.809 233 E CB -0.025 29.657 29.700 -0.030 0.000 0.756 233 E HN 0.394 nan 8.360 nan 0.000 0.459 234 Q N -0.157 119.620 119.800 -0.039 0.000 2.079 234 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 234 Q C 2.061 178.038 176.000 -0.038 0.000 0.974 234 Q CA 1.773 57.550 55.803 -0.043 0.000 0.840 234 Q CB -0.141 28.563 28.738 -0.057 0.000 0.898 234 Q HN 0.394 nan 8.270 nan 0.000 0.430 235 I N -0.040 120.509 120.570 -0.035 0.000 2.315 235 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 235 I C 2.140 178.245 176.117 -0.019 0.000 1.117 235 I CA 1.321 62.603 61.300 -0.031 0.000 1.404 235 I CB -0.390 37.593 38.000 -0.027 0.000 1.071 235 I HN 0.251 nan 8.210 nan 0.000 0.419 236 T N 0.528 115.073 114.554 -0.016 0.000 2.622 236 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 236 T C 1.991 176.685 174.700 -0.010 0.000 1.047 236 T CA 1.763 63.858 62.100 -0.008 0.000 1.159 236 T CB -0.341 68.522 68.868 -0.008 0.000 0.863 236 T HN 0.341 nan 8.240 nan 0.000 0.422 237 R N 0.798 121.288 120.500 -0.016 0.000 2.080 237 R HA -0.065 4.275 4.340 -0.000 0.000 0.236 237 R C 2.433 178.723 176.300 -0.017 0.000 1.137 237 R CA 1.682 57.771 56.100 -0.017 0.000 0.943 237 R CB -0.568 29.719 30.300 -0.022 0.000 0.846 237 R HN 0.386 nan 8.270 nan 0.000 0.431 238 I N 1.048 121.605 120.570 -0.022 0.000 2.226 238 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 238 I C 2.670 178.775 176.117 -0.020 0.000 1.100 238 I CA 1.280 62.566 61.300 -0.023 0.000 1.374 238 I CB -0.431 37.553 38.000 -0.027 0.000 1.057 238 I HN 0.391 nan 8.210 nan 0.000 0.413 239 A N 0.967 123.779 122.820 -0.014 0.000 1.877 239 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 239 A C 2.398 179.979 177.584 -0.005 0.000 1.186 239 A CA 1.602 53.635 52.037 -0.007 0.000 0.620 239 A CB -0.586 18.416 19.000 0.004 0.000 0.822 239 A HN 0.294 nan 8.150 nan 0.000 0.443 240 R N -0.920 119.578 120.500 -0.003 0.000 2.083 240 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 240 R C 2.595 178.894 176.300 -0.002 0.000 1.137 240 R CA 1.507 57.607 56.100 0.001 0.000 0.951 240 R CB -0.353 29.947 30.300 0.001 0.000 0.851 240 R HN 0.675 nan 8.270 nan 0.000 0.434 241 Q N 0.484 120.279 119.800 -0.008 0.000 2.084 241 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 241 Q C 1.586 177.575 176.000 -0.018 0.000 0.978 241 Q CA 2.130 57.927 55.803 -0.010 0.000 0.844 241 Q CB -0.053 28.676 28.738 -0.016 0.000 0.898 241 Q HN 0.300 nan 8.270 nan 0.000 0.426 242 T N 1.059 115.594 114.554 -0.032 0.000 2.777 242 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 242 T C 1.861 176.537 174.700 -0.041 0.000 1.040 242 T CA 1.346 63.410 62.100 -0.060 0.000 1.141 242 T CB -0.377 68.449 68.868 -0.070 0.000 0.868 242 T HN 0.458 nan 8.240 nan 0.000 0.444 243 A N 1.566 124.376 122.820 -0.017 0.000 1.908 243 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 243 A C 2.201 179.794 177.584 0.016 0.000 1.181 243 A CA 2.139 54.176 52.037 0.001 0.000 0.627 243 A CB -0.693 18.312 19.000 0.009 0.000 0.818 243 A HN 0.632 nan 8.150 nan 0.000 0.445 244 E N -0.442 119.768 120.200 0.017 0.000 2.077 244 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 244 E C 1.996 178.631 176.600 0.057 0.000 0.989 244 E CA 1.257 57.675 56.400 0.032 0.000 0.800 244 E CB -0.086 29.630 29.700 0.025 0.000 0.746 244 E HN 0.394 nan 8.360 nan 0.000 0.452 245 K N 0.267 120.696 120.400 0.049 0.000 2.103 245 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 245 K C 2.067 178.794 176.600 0.212 0.000 1.048 245 K CA 1.517 57.868 56.287 0.107 0.000 0.930 245 K CB -0.034 32.437 32.500 -0.049 0.000 0.716 245 K HN 0.307 nan 8.250 nan 0.000 0.444 246 V N -3.360 116.620 119.914 0.111 0.000 3.647 246 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 246 V C 0.787 176.946 176.094 0.108 0.000 1.314 246 V CA 0.472 62.864 62.300 0.154 0.000 1.125 246 V CB -0.162 31.692 31.823 0.052 0.000 0.907 246 V HN 0.315 nan 8.190 nan 0.000 0.434 247 G N 0.989 109.839 108.800 0.083 0.000 2.256 247 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.272 247 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.272 247 G C -0.341 174.582 174.900 0.039 0.000 1.076 247 G CA 0.369 45.503 45.100 0.056 0.000 0.882 247 G HN 0.831 nan 8.290 nan 0.000 0.497 248 L N -0.220 121.022 121.223 0.033 0.000 2.456 248 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 248 L C 1.543 178.428 176.870 0.024 0.000 1.189 248 L CA 0.185 55.040 54.840 0.025 0.000 0.846 248 L CB 0.531 42.603 42.059 0.021 0.000 1.111 248 L HN 0.218 nan 8.230 nan 0.000 0.475 249 E N 3.110 123.324 120.200 0.023 0.000 2.358 249 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 249 E C 0.393 177.006 176.600 0.021 0.000 1.010 249 E CA 0.506 56.918 56.400 0.021 0.000 0.856 249 E CB -0.118 29.594 29.700 0.020 0.000 0.795 249 E HN 0.424 nan 8.360 nan 0.000 0.504 250 R N 2.101 122.615 120.500 0.022 0.000 2.828 250 R HA 0.101 4.441 4.340 -0.000 0.000 0.264 250 R C -0.969 175.344 176.300 0.021 0.000 1.022 250 R CA -0.482 55.631 56.100 0.022 0.000 1.021 250 R CB 1.123 31.438 30.300 0.026 0.000 1.163 250 R HN -0.075 nan 8.270 nan 0.000 0.494 251 D N 3.492 123.904 120.400 0.020 0.000 2.274 251 D HA 0.110 4.749 4.640 -0.000 0.000 0.239 251 D C 0.342 176.654 176.300 0.019 0.000 1.104 251 D CA -0.478 53.532 54.000 0.017 0.000 0.840 251 D CB 1.074 41.883 40.800 0.015 0.000 1.100 251 D HN 0.244 nan 8.370 nan 0.000 0.477 252 I N 2.347 122.928 120.570 0.019 0.000 2.668 252 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 252 I C 0.942 177.070 176.117 0.018 0.000 1.168 252 I CA 0.198 61.511 61.300 0.021 0.000 1.424 252 I CB 0.039 38.050 38.000 0.020 0.000 1.377 252 I HN 0.425 nan 8.210 nan 0.000 0.560 253 M N 6.117 125.730 119.600 0.021 0.000 2.494 253 M HA 0.353 4.833 4.480 -0.000 0.000 0.300 253 M C 1.380 177.690 176.300 0.018 0.000 1.189 253 M CA -0.517 54.794 55.300 0.018 0.000 0.982 253 M CB 1.196 33.808 32.600 0.020 0.000 1.534 253 M HN 0.371 nan 8.290 nan 0.000 0.488 254 R N 0.197 120.705 120.500 0.014 0.000 2.148 254 R HA 0.005 4.345 4.340 -0.000 0.000 0.223 254 R C 1.725 178.035 176.300 0.017 0.000 1.088 254 R CA 1.286 57.393 56.100 0.012 0.000 0.985 254 R CB -0.275 30.029 30.300 0.007 0.000 0.880 254 R HN 0.792 nan 8.270 nan 0.000 0.451 255 A N 0.783 123.615 122.820 0.020 0.000 2.206 255 A HA -0.077 4.243 4.320 -0.000 0.000 0.211 255 A C 1.050 178.654 177.584 0.034 0.000 1.158 255 A CA 0.923 52.975 52.037 0.025 0.000 0.761 255 A CB 0.031 19.045 19.000 0.024 0.000 0.801 255 A HN 0.118 nan 8.150 nan 0.000 0.473 256 D N -0.570 119.852 120.400 0.036 0.000 2.323 256 D HA 0.056 4.696 4.640 -0.000 0.000 0.209 256 D C 0.062 176.392 176.300 0.050 0.000 0.973 256 D CA 0.626 54.655 54.000 0.048 0.000 0.874 256 D CB 0.298 41.127 40.800 0.048 0.000 0.930 256 D HN 0.164 nan 8.370 nan 0.000 0.521 257 V N 2.014 121.951 119.914 0.037 0.000 2.350 257 V HA 0.194 4.314 4.120 -0.000 0.000 0.276 257 V C 0.117 176.230 176.094 0.031 0.000 1.028 257 V CA -0.524 61.795 62.300 0.033 0.000 0.860 257 V CB 1.918 33.753 31.823 0.019 0.000 0.990 257 V HN -0.239 nan 8.190 nan 0.000 0.453 258 V N 6.854 126.791 119.914 0.039 0.000 2.384 258 V HA 0.529 4.649 4.120 -0.000 0.000 0.287 258 V C -0.494 175.620 176.094 0.032 0.000 1.020 258 V CA -0.574 61.749 62.300 0.038 0.000 0.850 258 V CB 1.633 33.491 31.823 0.058 0.000 0.987 258 V HN 0.635 nan 8.190 nan 0.000 0.436 259 L N 4.416 125.653 121.223 0.023 0.000 2.446 259 L HA 0.571 4.911 4.340 -0.000 0.000 0.268 259 L C -0.551 176.334 176.870 0.025 0.000 0.975 259 L CA -0.001 54.853 54.840 0.024 0.000 0.848 259 L CB 1.617 43.683 42.059 0.011 0.000 1.225 259 L HN 0.645 nan 8.230 nan 0.000 0.410 260 D N 3.070 123.501 120.400 0.052 0.000 2.308 260 D HA 0.142 4.782 4.640 -0.000 0.000 0.251 260 D C 0.236 176.560 176.300 0.041 0.000 1.127 260 D CA 0.115 54.152 54.000 0.061 0.000 0.876 260 D CB 1.306 42.206 40.800 0.166 0.000 1.176 260 D HN 0.726 nan 8.370 nan 0.000 0.446 261 E N 2.440 122.615 120.200 -0.042 0.000 2.498 261 E HA 0.081 4.431 4.350 -0.000 0.000 0.203 261 E C 1.337 177.823 176.600 -0.190 0.000 1.013 261 E CA -0.176 56.180 56.400 -0.074 0.000 0.927 261 E CB 0.598 30.256 29.700 -0.070 0.000 1.012 261 E HN 0.329 nan 8.360 nan 0.000 0.482 262 R N 0.170 120.429 120.500 -0.401 0.000 2.285 262 R HA -0.002 4.338 4.340 -0.000 0.000 0.213 262 R C 0.525 176.199 176.300 -1.042 0.000 1.068 262 R CA 0.903 56.527 56.100 -0.793 0.000 1.004 262 R CB 0.012 29.626 30.300 -1.144 0.000 0.873 262 R HN 0.140 nan 8.270 nan 0.000 0.467 263 F N -1.587 118.289 119.950 -0.123 0.000 2.683 263 F HA 0.366 4.893 4.527 -0.000 0.000 0.306 263 F C 1.508 177.283 175.800 -0.041 0.000 1.102 263 F CA -0.425 57.485 58.000 -0.151 0.000 1.244 263 F CB 0.459 39.303 39.000 -0.260 0.000 1.029 263 F HN -0.098 nan 8.300 nan 0.000 0.545 264 A N 0.382 123.231 122.820 0.048 0.000 2.178 264 A HA 0.357 4.677 4.320 -0.000 0.000 0.211 264 A C 1.764 179.365 177.584 0.028 0.000 1.157 264 A CA 0.467 52.537 52.037 0.054 0.000 0.780 264 A CB -0.947 18.078 19.000 0.040 0.000 0.828 264 A HN 0.278 nan 8.150 nan 0.000 0.476 265 G N 0.424 109.229 108.800 0.009 0.000 2.562 265 G HA2 0.280 4.240 3.960 -0.000 0.000 0.233 265 G HA3 0.280 4.240 3.960 -0.000 0.000 0.233 265 G C -1.062 173.840 174.900 0.004 0.000 1.266 265 G CA -0.055 45.046 45.100 0.002 0.000 0.852 265 G HN 0.241 nan 8.290 nan 0.000 0.581 266 P HA 0.134 nan 4.420 nan 0.000 0.245 266 P C 0.186 177.489 177.300 0.004 0.000 1.199 266 P CA 0.636 63.734 63.100 -0.004 0.000 0.807 266 P CB 0.983 32.680 31.700 -0.004 0.000 1.002 267 E N -2.140 118.061 120.200 0.003 0.000 2.437 267 E HA 0.221 4.571 4.350 -0.000 0.000 0.280 267 E C -1.433 175.182 176.600 0.025 0.000 1.044 267 E CA -0.963 55.456 56.400 0.031 0.000 0.826 267 E CB 0.913 30.637 29.700 0.040 0.000 1.358 267 E HN -0.153 nan 8.360 nan 0.000 0.459 268 Y N 0.690 120.978 120.300 -0.019 0.000 2.610 268 Y HA 0.290 4.840 4.550 -0.000 0.000 0.332 268 Y C 1.164 177.049 175.900 -0.025 0.000 1.201 268 Y CA 1.778 59.858 58.100 -0.034 0.000 1.465 268 Y CB 0.494 38.949 38.460 -0.009 0.000 1.283 268 Y HN 0.707 nan 8.280 nan 0.000 0.563 269 G N 4.505 112.672 108.800 -1.055 0.000 2.205 269 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.261 269 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.261 269 G C -0.486 174.181 174.900 -0.388 0.000 0.980 269 G CA 0.221 44.848 45.100 -0.788 0.000 0.632 269 G HN 0.706 nan 8.290 nan 0.000 0.533 270 L N 2.066 123.116 121.223 -0.289 0.000 2.356 270 L HA 0.523 4.863 4.340 -0.000 0.000 0.277 270 L C -2.100 174.657 176.870 -0.188 0.000 0.996 270 L CA -2.325 52.395 54.840 -0.200 0.000 0.822 270 L CB 2.538 44.544 42.059 -0.089 0.000 1.256 270 L HN -0.063 nan 8.230 nan 0.000 0.413 271 P HA 0.204 nan 4.420 nan 0.000 0.282 271 P C -1.541 175.706 177.300 -0.089 0.000 1.259 271 P CA -0.581 62.422 63.100 -0.160 0.000 0.826 271 P CB 1.263 32.831 31.700 -0.220 0.000 1.064 272 N N 0.685 119.360 118.700 -0.041 0.000 2.518 272 N HA 0.148 4.888 4.740 -0.000 0.000 0.284 272 N C 0.567 176.046 175.510 -0.052 0.000 1.230 272 N CA -0.574 52.464 53.050 -0.020 0.000 0.941 272 N CB 1.014 39.524 38.487 0.037 0.000 1.219 272 N HN 0.233 nan 8.380 nan 0.000 0.560 273 E N 0.347 120.517 120.200 -0.050 0.000 2.209 273 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 273 E C 1.759 178.282 176.600 -0.129 0.000 0.993 273 E CA 1.209 57.563 56.400 -0.078 0.000 0.819 273 E CB -0.781 28.889 29.700 -0.052 0.000 0.745 273 E HN 0.869 nan 8.360 nan 0.000 0.477 274 G N 0.378 109.082 108.800 -0.160 0.000 2.403 274 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 274 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 274 G C 1.666 176.160 174.900 -0.677 0.000 1.154 274 G CA 1.255 46.056 45.100 -0.497 0.000 0.784 274 G HN 0.249 nan 8.290 nan 0.000 0.538 275 T N 1.888 116.269 114.554 -0.290 0.000 2.684 275 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 275 T C 2.410 177.046 174.700 -0.107 0.000 1.036 275 T CA 1.151 63.183 62.100 -0.113 0.000 1.148 275 T CB -0.288 68.570 68.868 -0.016 0.000 0.863 275 T HN 0.175 nan 8.240 nan 0.000 0.436 276 L N 0.727 121.889 121.223 -0.102 0.000 2.083 276 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 276 L C 2.840 179.692 176.870 -0.029 0.000 1.083 276 L CA 1.499 56.317 54.840 -0.037 0.000 0.752 276 L CB -0.630 41.351 42.059 -0.129 0.000 0.899 276 L HN 0.367 nan 8.230 nan 0.000 0.433 277 E N 0.762 120.899 120.200 -0.105 0.000 2.072 277 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 277 E C 2.251 178.793 176.600 -0.096 0.000 0.985 277 E CA 1.159 57.504 56.400 -0.093 0.000 0.801 277 E CB 0.034 29.666 29.700 -0.113 0.000 0.750 277 E HN 0.432 nan 8.360 nan 0.000 0.452 278 A N 1.224 123.957 122.820 -0.145 0.000 1.877 278 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 278 A C 2.178 179.716 177.584 -0.077 0.000 1.186 278 A CA 1.385 53.358 52.037 -0.107 0.000 0.620 278 A CB -0.652 18.297 19.000 -0.087 0.000 0.822 278 A HN 0.344 nan 8.150 nan 0.000 0.443 279 I N -0.881 119.665 120.570 -0.041 0.000 2.163 279 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 279 I C 2.823 178.920 176.117 -0.033 0.000 1.085 279 I CA 1.657 62.943 61.300 -0.023 0.000 1.347 279 I CB -0.345 37.684 38.000 0.049 0.000 1.044 279 I HN 0.297 nan 8.210 nan 0.000 0.408 280 R N 0.113 120.612 120.500 -0.001 0.000 2.073 280 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 280 R C 2.279 178.539 176.300 -0.066 0.000 1.134 280 R CA 1.324 57.414 56.100 -0.016 0.000 0.952 280 R CB -0.553 29.755 30.300 0.013 0.000 0.850 280 R HN 0.223 nan 8.270 nan 0.000 0.433 281 L N 0.524 121.692 121.223 -0.091 0.000 2.017 281 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 281 L C 2.387 179.161 176.870 -0.159 0.000 1.073 281 L CA 1.655 56.404 54.840 -0.152 0.000 0.745 281 L CB -0.689 41.272 42.059 -0.162 0.000 0.894 281 L HN 0.284 nan 8.230 nan 0.000 0.432 282 C N -0.636 118.585 119.300 -0.131 0.000 2.429 282 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 282 C C 2.982 177.915 174.990 -0.094 0.000 1.262 282 C CA 0.811 59.753 59.018 -0.127 0.000 1.733 282 C CB -1.351 26.303 27.740 -0.144 0.000 2.010 282 C HN 0.680 nan 8.230 nan 0.000 0.483 283 A N 0.453 123.225 122.820 -0.080 0.000 1.898 283 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 283 A C 2.271 179.817 177.584 -0.063 0.000 1.181 283 A CA 1.431 53.430 52.037 -0.063 0.000 0.620 283 A CB -0.555 18.404 19.000 -0.069 0.000 0.819 283 A HN 0.754 nan 8.150 nan 0.000 0.442 284 R N -0.620 119.834 120.500 -0.077 0.000 2.275 284 R HA -0.009 4.331 4.340 -0.000 0.000 0.199 284 R C 1.906 178.156 176.300 -0.084 0.000 0.989 284 R CA 1.417 57.472 56.100 -0.074 0.000 1.016 284 R CB -0.197 30.057 30.300 -0.077 0.000 0.918 284 R HN 0.735 nan 8.270 nan 0.000 0.473 285 T N -2.351 112.140 114.554 -0.105 0.000 3.034 285 T HA 0.140 4.490 4.350 -0.000 0.000 0.248 285 T C 1.494 176.156 174.700 -0.063 0.000 1.040 285 T CA 0.147 62.188 62.100 -0.099 0.000 1.107 285 T CB 0.391 69.169 68.868 -0.150 0.000 0.932 285 T HN -0.032 nan 8.240 nan 0.000 0.474 286 E N 0.719 120.884 120.200 -0.059 0.000 2.485 286 E HA 0.291 4.641 4.350 -0.000 0.000 0.213 286 E C 1.531 178.119 176.600 -0.020 0.000 0.923 286 E CA 0.639 57.018 56.400 -0.035 0.000 1.054 286 E CB 0.720 30.399 29.700 -0.035 0.000 1.077 286 E HN 0.617 nan 8.360 nan 0.000 0.509 287 G N 2.465 111.250 108.800 -0.026 0.000 2.148 287 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 287 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 287 G C 0.229 175.127 174.900 -0.004 0.000 0.981 287 G CA 0.738 45.828 45.100 -0.017 0.000 0.670 287 G HN 0.274 nan 8.290 nan 0.000 0.528 288 M N 1.216 120.819 119.600 0.005 0.000 2.088 288 M HA 0.694 5.173 4.480 -0.000 0.000 0.346 288 M C 0.105 176.439 176.300 0.056 0.000 1.111 288 M CA -0.750 54.581 55.300 0.051 0.000 1.017 288 M CB 0.515 33.167 32.600 0.088 0.000 1.568 288 M HN 0.104 nan 8.290 nan 0.000 0.445 289 L N 4.574 125.842 121.223 0.076 0.000 2.375 289 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 289 L C 0.268 177.235 176.870 0.162 0.000 1.107 289 L CA -0.427 54.443 54.840 0.050 0.000 0.806 289 L CB 1.530 43.581 42.059 -0.013 0.000 1.146 289 L HN 0.766 nan 8.230 nan 0.000 0.447 290 T N -2.502 112.076 114.554 0.041 0.000 2.883 290 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 290 T C -1.052 173.645 174.700 -0.004 0.000 1.117 290 T CA -1.067 61.047 62.100 0.022 0.000 1.006 290 T CB 2.205 71.033 68.868 -0.067 0.000 1.191 290 T HN 0.622 nan 8.240 nan 0.000 0.508 291 D N 0.272 120.686 120.400 0.023 0.000 2.326 291 D HA 0.322 4.962 4.640 -0.000 0.000 0.251 291 D C -2.025 174.240 176.300 -0.058 0.000 1.023 291 D CA -2.072 51.925 54.000 -0.006 0.000 0.966 291 D CB 1.911 42.744 40.800 0.055 0.000 1.156 291 D HN 0.301 nan 8.370 nan 0.000 0.494 292 P HA -0.024 nan 4.420 nan 0.000 0.241 292 P C 1.285 178.363 177.300 -0.369 0.000 1.191 292 P CA 0.172 63.102 63.100 -0.283 0.000 0.771 292 P CB 0.475 31.880 31.700 -0.492 0.000 0.929 293 V N -1.873 117.819 119.914 -0.369 0.000 2.436 293 V HA -0.079 4.041 4.120 -0.000 0.000 0.240 293 V C 2.015 177.807 176.094 -0.504 0.000 1.040 293 V CA 1.592 63.576 62.300 -0.526 0.000 1.052 293 V CB -0.849 30.574 31.823 -0.668 0.000 0.707 293 V HN -0.042 nan 8.190 nan 0.000 0.469 294 Y N -0.186 120.109 120.300 -0.009 0.000 2.763 294 Y HA 0.219 4.768 4.550 -0.000 0.000 0.230 294 Y C 2.536 178.445 175.900 0.015 0.000 1.030 294 Y CA 0.097 58.213 58.100 0.027 0.000 1.462 294 Y CB -0.604 37.883 38.460 0.046 0.000 1.299 294 Y HN -0.035 nan 8.280 nan 0.000 0.491 295 E N 0.467 120.788 120.200 0.202 0.000 2.160 295 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 295 E C 2.325 178.976 176.600 0.085 0.000 0.991 295 E CA 1.166 57.623 56.400 0.095 0.000 0.810 295 E CB -0.875 28.793 29.700 -0.052 0.000 0.742 295 E HN 0.609 nan 8.360 nan 0.000 0.466 296 G N 1.582 110.409 108.800 0.045 0.000 2.432 296 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 296 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 296 G C 1.583 176.526 174.900 0.071 0.000 1.135 296 G CA 0.636 45.752 45.100 0.025 0.000 0.767 296 G HN 0.245 nan 8.290 nan 0.000 0.550 297 K N 0.875 121.328 120.400 0.089 0.000 2.076 297 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 297 K C 2.986 179.639 176.600 0.089 0.000 1.051 297 K CA 1.352 57.722 56.287 0.137 0.000 0.949 297 K CB -0.143 32.431 32.500 0.122 0.000 0.726 297 K HN 0.443 nan 8.250 nan 0.000 0.443 298 S N 1.139 116.900 115.700 0.102 0.000 2.406 298 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 298 S C 2.073 176.747 174.600 0.122 0.000 1.020 298 S CA 0.942 59.203 58.200 0.103 0.000 0.965 298 S CB -0.167 63.112 63.200 0.132 0.000 0.798 298 S HN 0.129 nan 8.310 nan 0.000 0.488 299 M N 2.093 121.764 119.600 0.118 0.000 2.132 299 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 299 M C 1.980 178.226 176.300 -0.090 0.000 1.065 299 M CA 1.946 57.178 55.300 -0.114 0.000 1.122 299 M CB -1.150 31.328 32.600 -0.203 0.000 1.365 299 M HN 0.621 nan 8.290 nan 0.000 0.411 300 H N -1.136 117.831 119.070 -0.170 0.000 2.319 300 H HA -0.113 4.442 4.556 -0.000 0.000 0.299 300 H C 1.845 176.858 175.328 -0.525 0.000 1.092 300 H CA 1.337 57.262 56.048 -0.205 0.000 1.302 300 H CB -0.327 29.394 29.762 -0.069 0.000 1.373 300 H HN 0.509 nan 8.280 nan 0.000 0.497 301 G N 0.854 109.096 108.800 -0.930 0.000 2.446 301 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 301 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 301 G C 1.843 176.328 174.900 -0.691 0.000 1.168 301 G CA 0.859 44.903 45.100 -1.759 0.000 0.771 301 G HN 0.476 nan 8.290 nan 0.000 0.551 302 M N 0.041 119.482 119.600 -0.266 0.000 2.080 302 M HA -0.042 4.437 4.480 -0.000 0.000 0.260 302 M C 2.531 178.834 176.300 0.005 0.000 1.068 302 M CA 1.545 56.841 55.300 -0.006 0.000 1.109 302 M CB -0.265 32.366 32.600 0.052 0.000 1.342 302 M HN 0.261 nan 8.290 nan 0.000 0.405 303 I N 0.125 120.656 120.570 -0.065 0.000 2.163 303 I HA -0.298 3.871 4.170 -0.000 0.000 0.243 303 I C 2.340 178.469 176.117 0.021 0.000 1.085 303 I CA 1.497 62.793 61.300 -0.006 0.000 1.347 303 I CB -0.531 37.467 38.000 -0.002 0.000 1.044 303 I HN 0.354 nan 8.210 nan 0.000 0.408 304 E N 0.779 120.963 120.200 -0.027 0.000 2.110 304 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 304 E C 2.185 178.797 176.600 0.020 0.000 0.988 304 E CA 1.461 57.887 56.400 0.043 0.000 0.804 304 E CB -0.134 29.638 29.700 0.120 0.000 0.745 304 E HN 0.367 nan 8.360 nan 0.000 0.458 305 M N -1.020 118.551 119.600 -0.049 0.000 2.099 305 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 305 M C 2.121 178.398 176.300 -0.039 0.000 1.067 305 M CA 1.078 56.289 55.300 -0.149 0.000 1.124 305 M CB -0.133 32.245 32.600 -0.371 0.000 1.353 305 M HN 0.009 nan 8.290 nan 0.000 0.410 306 V N 0.121 120.147 119.914 0.186 0.000 2.343 306 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 306 V C 2.364 178.514 176.094 0.093 0.000 1.051 306 V CA 1.888 64.330 62.300 0.237 0.000 1.036 306 V CB -0.830 31.099 31.823 0.177 0.000 0.654 306 V HN 0.463 nan 8.190 nan 0.000 0.451 307 R N 0.466 121.004 120.500 0.062 0.000 2.092 307 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 307 R C 1.861 178.175 176.300 0.023 0.000 1.119 307 R CA 1.528 57.652 56.100 0.040 0.000 0.970 307 R CB -0.166 30.164 30.300 0.049 0.000 0.864 307 R HN 0.511 nan 8.270 nan 0.000 0.440 308 N N 0.003 118.711 118.700 0.014 0.000 2.461 308 N HA 0.002 4.741 4.740 -0.000 0.000 0.188 308 N C 0.382 175.880 175.510 -0.020 0.000 1.134 308 N CA 1.094 54.142 53.050 -0.004 0.000 0.878 308 N CB 0.663 39.144 38.487 -0.010 0.000 0.972 308 N HN 0.451 nan 8.380 nan 0.000 0.456 309 G N 1.533 110.327 108.800 -0.010 0.000 2.314 309 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.292 309 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.292 309 G C 0.547 175.418 174.900 -0.048 0.000 1.059 309 G CA 0.248 45.345 45.100 -0.006 0.000 0.982 309 G HN 0.432 nan 8.290 nan 0.000 0.505 310 E N -1.430 118.689 120.200 -0.134 0.000 2.442 310 E HA 0.195 4.545 4.350 -0.000 0.000 0.195 310 E C 0.297 176.687 176.600 -0.349 0.000 1.030 310 E CA 0.035 56.280 56.400 -0.258 0.000 0.869 310 E CB 0.277 29.754 29.700 -0.373 0.000 0.857 310 E HN 0.533 nan 8.360 nan 0.000 0.505 311 F N 1.224 121.096 119.950 -0.129 0.000 2.404 311 F HA 0.308 4.835 4.527 -0.000 0.000 0.339 311 F C -1.989 173.771 175.800 -0.066 0.000 1.105 311 F CA -3.077 54.816 58.000 -0.179 0.000 1.087 311 F CB 0.618 39.508 39.000 -0.184 0.000 1.143 311 F HN -0.245 nan 8.300 nan 0.000 0.491 312 P HA 0.031 nan 4.420 nan 0.000 0.271 312 P C -0.527 176.837 177.300 0.107 0.000 1.218 312 P CA -0.377 62.803 63.100 0.135 0.000 0.780 312 P CB 0.489 32.287 31.700 0.162 0.000 0.901 313 E N 1.264 121.497 120.200 0.056 0.000 2.452 313 E HA 0.144 4.494 4.350 -0.000 0.000 0.261 313 E C 1.103 177.703 176.600 0.001 0.000 0.987 313 E CA 1.073 57.480 56.400 0.011 0.000 0.926 313 E CB -0.317 29.386 29.700 0.005 0.000 0.934 313 E HN 0.745 nan 8.360 nan 0.000 0.452 314 G N 2.851 111.604 108.800 -0.078 0.000 2.199 314 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.254 314 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.254 314 G C 0.279 175.178 174.900 -0.002 0.000 0.982 314 G CA 0.249 45.312 45.100 -0.061 0.000 0.632 314 G HN 0.573 nan 8.290 nan 0.000 0.529 315 S N -0.003 115.712 115.700 0.024 0.000 2.576 315 S HA 0.499 4.969 4.470 -0.000 0.000 0.272 315 S C 0.655 175.326 174.600 0.118 0.000 1.352 315 S CA 0.095 58.368 58.200 0.122 0.000 1.021 315 S CB 0.890 64.230 63.200 0.232 0.000 0.887 315 S HN 0.486 nan 8.310 nan 0.000 0.542 316 R N 1.287 121.903 120.500 0.194 0.000 2.320 316 R HA 0.423 4.763 4.340 -0.000 0.000 0.319 316 R C -1.480 175.018 176.300 0.330 0.000 0.969 316 R CA -0.351 55.933 56.100 0.308 0.000 0.857 316 R CB 1.134 31.542 30.300 0.179 0.000 1.160 316 R HN 0.330 nan 8.270 nan 0.000 0.491 317 V N 4.997 125.051 119.914 0.233 0.000 2.370 317 V HA 0.260 4.380 4.120 -0.000 0.000 0.279 317 V C -0.402 175.785 176.094 0.155 0.000 1.029 317 V CA -0.785 61.565 62.300 0.083 0.000 0.870 317 V CB 1.461 33.093 31.823 -0.318 0.000 0.984 317 V HN 0.483 nan 8.190 nan 0.000 0.451 318 L N 6.510 127.742 121.223 0.015 0.000 2.264 318 L HA 0.449 4.788 4.340 -0.000 0.000 0.287 318 L C -0.705 176.205 176.870 0.067 0.000 1.039 318 L CA -0.338 54.411 54.840 -0.152 0.000 0.829 318 L CB 0.580 42.267 42.059 -0.620 0.000 1.211 318 L HN 0.644 nan 8.230 nan 0.000 0.427 319 Y N 4.767 125.077 120.300 0.017 0.000 2.436 319 Y HA 0.541 5.090 4.550 -0.000 0.000 0.336 319 Y C 0.226 176.188 175.900 0.103 0.000 1.049 319 Y CA -0.435 57.695 58.100 0.050 0.000 1.294 319 Y CB 0.871 39.355 38.460 0.040 0.000 1.179 319 Y HN 0.734 nan 8.280 nan 0.000 0.520 320 A N 6.509 129.122 122.820 -0.344 0.000 2.279 320 A HA 0.183 4.503 4.320 -0.000 0.000 0.306 320 A C -0.993 176.303 177.584 -0.481 0.000 1.300 320 A CA -0.509 51.412 52.037 -0.193 0.000 0.925 320 A CB -0.604 18.298 19.000 -0.163 0.000 1.152 320 A HN 0.970 nan 8.150 nan 0.000 0.544 321 H N 3.506 122.447 119.070 -0.214 0.000 2.846 321 H HA 0.375 4.931 4.556 -0.000 0.000 0.278 321 H C 0.420 175.739 175.328 -0.015 0.000 1.117 321 H CA -0.633 55.370 56.048 -0.075 0.000 1.406 321 H CB 0.415 30.302 29.762 0.209 0.000 1.445 321 H HN 0.655 nan 8.280 nan 0.000 0.469 322 L N 4.478 125.808 121.223 0.178 0.000 2.554 322 L HA 0.227 4.567 4.340 -0.000 0.000 0.226 322 L C 1.481 178.450 176.870 0.165 0.000 1.137 322 L CA 0.549 55.456 54.840 0.112 0.000 0.863 322 L CB -0.314 41.694 42.059 -0.085 0.000 0.985 322 L HN 0.993 nan 8.230 nan 0.000 0.451 323 G N -0.658 108.349 108.800 0.345 0.000 2.408 323 G HA2 0.104 4.064 3.960 -0.000 0.000 0.204 323 G HA3 0.104 4.064 3.960 -0.000 0.000 0.204 323 G C 0.525 175.559 174.900 0.224 0.000 1.186 323 G CA -0.456 44.761 45.100 0.194 0.000 1.139 323 G HN 0.430 nan 8.290 nan 0.000 0.563 324 G N -2.022 106.864 108.800 0.144 0.000 2.205 324 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.261 324 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.261 324 G C 1.612 176.591 174.900 0.132 0.000 0.980 324 G CA 1.579 46.784 45.100 0.174 0.000 0.632 324 G HN 1.865 nan 8.290 nan 0.000 0.533 325 V N 1.640 121.601 119.914 0.078 0.000 2.380 325 V HA -0.165 3.954 4.120 -0.000 0.000 0.251 325 V C 0.841 176.911 176.094 -0.041 0.000 1.063 325 V CA 2.780 65.081 62.300 0.002 0.000 1.055 325 V CB -1.085 30.703 31.823 -0.059 0.000 0.657 325 V HN 0.423 nan 8.190 nan 0.000 0.455 326 P HA -0.154 nan 4.420 nan 0.000 0.218 326 P C 1.524 178.863 177.300 0.065 0.000 1.146 326 P CA 1.740 64.812 63.100 -0.048 0.000 0.813 326 P CB -0.141 31.542 31.700 -0.029 0.000 0.778 327 A N -0.929 121.965 122.820 0.124 0.000 2.121 327 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 327 A C 1.938 179.711 177.584 0.315 0.000 1.154 327 A CA 0.875 53.048 52.037 0.226 0.000 0.679 327 A CB -1.459 17.704 19.000 0.270 0.000 0.795 327 A HN 0.082 nan 8.150 nan 0.000 0.458 328 L N 0.814 122.150 121.223 0.187 0.000 2.129 328 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 328 L C 1.906 178.936 176.870 0.267 0.000 1.087 328 L CA 1.661 56.607 54.840 0.177 0.000 0.757 328 L CB -1.012 41.024 42.059 -0.039 0.000 0.896 328 L HN 0.445 nan 8.230 nan 0.000 0.434 329 N N -0.551 118.263 118.700 0.191 0.000 2.364 329 N HA -0.101 4.638 4.740 -0.000 0.000 0.183 329 N C 1.553 177.187 175.510 0.207 0.000 1.022 329 N CA 1.283 54.434 53.050 0.169 0.000 0.883 329 N CB -0.149 38.406 38.487 0.113 0.000 0.965 329 N HN 0.465 nan 8.380 nan 0.000 0.438 330 G N -1.348 107.600 108.800 0.246 0.000 3.088 330 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.212 330 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.212 330 G C -0.015 174.865 174.900 -0.034 0.000 1.173 330 G CA -0.028 45.169 45.100 0.163 0.000 0.779 330 G HN 0.275 nan 8.290 nan 0.000 0.540 331 Y N 0.584 121.070 120.300 0.311 0.000 2.634 331 Y HA 0.180 4.730 4.550 -0.000 0.000 0.292 331 Y C 1.955 178.069 175.900 0.358 0.000 0.996 331 Y CA -0.439 57.859 58.100 0.330 0.000 1.165 331 Y CB 0.439 39.056 38.460 0.262 0.000 1.194 331 Y HN 0.209 nan 8.280 nan 0.000 0.585 332 S N -0.969 114.954 115.700 0.372 0.000 2.383 332 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 332 S C 1.852 176.624 174.600 0.286 0.000 1.026 332 S CA 0.947 59.335 58.200 0.314 0.000 0.981 332 S CB -0.543 62.786 63.200 0.214 0.000 0.818 332 S HN 0.501 nan 8.310 nan 0.000 0.472 333 F N 2.506 122.538 119.950 0.136 0.000 2.171 333 F HA 0.031 4.558 4.527 -0.000 0.000 0.300 333 F C 1.959 177.784 175.800 0.041 0.000 1.090 333 F CA 0.956 59.001 58.000 0.074 0.000 1.293 333 F CB -0.237 38.785 39.000 0.036 0.000 1.013 333 F HN 0.102 nan 8.300 nan 0.000 0.486 334 I N -0.461 120.181 120.570 0.120 0.000 2.264 334 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 334 I C 1.517 177.412 176.117 -0.370 0.000 1.111 334 I CA 1.605 62.792 61.300 -0.188 0.000 1.382 334 I CB -1.612 36.146 38.000 -0.403 0.000 1.060 334 I HN 0.084 nan 8.210 nan 0.000 0.418 335 F N 0.985 120.934 119.950 -0.002 0.000 2.647 335 F HA 0.198 4.725 4.527 -0.000 0.000 0.300 335 F C 2.062 177.820 175.800 -0.071 0.000 1.106 335 F CA -0.404 57.577 58.000 -0.032 0.000 1.313 335 F CB -0.482 38.521 39.000 0.006 0.000 1.007 335 F HN 0.057 nan 8.300 nan 0.000 0.536 336 R N -0.208 120.280 120.500 -0.020 0.000 2.170 336 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 336 R C -0.202 176.066 176.300 -0.053 0.000 1.145 336 R CA 1.872 57.923 56.100 -0.081 0.000 0.984 336 R CB -0.427 29.707 30.300 -0.278 0.000 0.869 336 R HN 0.144 nan 8.270 nan 0.000 0.455 337 D N 0.380 120.749 120.400 -0.051 0.000 2.623 337 D HA 0.263 4.903 4.640 -0.000 0.000 0.252 337 D C 0.344 176.652 176.300 0.013 0.000 1.294 337 D CA 0.742 54.724 54.000 -0.030 0.000 0.824 337 D CB 1.066 41.832 40.800 -0.057 0.000 1.070 337 D HN 0.490 nan 8.370 nan 0.000 0.487 338 G N 0.000 108.841 108.800 0.069 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.163 45.100 0.106 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925