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 1rqx_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 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 N N 0.988 119.723 118.700 0.057 0.000 2.609 2 N HA 0.463 5.203 4.740 -0.000 0.000 0.268 2 N C -1.124 174.461 175.510 0.124 0.000 1.106 2 N CA -0.657 52.433 53.050 0.067 0.000 0.823 2 N CB 1.698 40.212 38.487 0.045 0.000 1.263 2 N HN 0.901 nan 8.380 nan 0.000 0.533 3 L N 2.036 123.330 121.223 0.119 0.000 2.249 3 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 3 L C 1.781 178.801 176.870 0.251 0.000 1.090 3 L CA 0.655 55.604 54.840 0.181 0.000 0.802 3 L CB 0.068 42.172 42.059 0.075 0.000 0.947 3 L HN 0.605 nan 8.230 nan 0.000 0.453 4 Q N 0.881 120.772 119.800 0.152 0.000 2.376 4 Q HA -0.258 4.082 4.340 -0.000 0.000 0.211 4 Q C 2.158 178.221 176.000 0.104 0.000 0.986 4 Q CA 2.216 58.094 55.803 0.126 0.000 0.886 4 Q CB -0.345 28.431 28.738 0.064 0.000 0.927 4 Q HN 0.459 nan 8.270 nan 0.000 0.457 5 R N -0.354 120.187 120.500 0.068 0.000 2.091 5 R HA -0.059 4.280 4.340 -0.000 0.000 0.238 5 R C 0.547 176.744 176.300 -0.173 0.000 1.136 5 R CA 1.678 57.705 56.100 -0.122 0.000 0.959 5 R CB -1.306 28.814 30.300 -0.299 0.000 0.856 5 R HN 0.292 nan 8.270 nan 0.000 0.437 6 F N 1.507 121.529 119.950 0.120 0.000 2.394 6 F HA 0.420 4.947 4.527 -0.000 0.000 0.340 6 F C -1.645 174.272 175.800 0.195 0.000 1.105 6 F CA -2.996 55.109 58.000 0.176 0.000 1.124 6 F CB 1.485 40.629 39.000 0.240 0.000 1.145 6 F HN 0.071 nan 8.300 nan 0.000 0.505 7 P HA 0.148 nan 4.420 nan 0.000 0.275 7 P C -1.010 176.285 177.300 -0.008 0.000 1.227 7 P CA -0.485 62.688 63.100 0.121 0.000 0.781 7 P CB 1.239 32.998 31.700 0.098 0.000 0.906 8 R N 3.100 123.493 120.500 -0.179 0.000 2.409 8 R HA 0.287 4.627 4.340 -0.000 0.000 0.313 8 R C -1.325 174.852 176.300 -0.206 0.000 0.953 8 R CA -0.819 55.005 56.100 -0.461 0.000 0.849 8 R CB 0.700 30.586 30.300 -0.691 0.000 1.171 8 R HN 0.436 nan 8.270 nan 0.000 0.458 9 Y N 6.941 127.098 120.300 -0.238 0.000 2.365 9 Y HA 0.270 4.820 4.550 -0.000 0.000 0.340 9 Y C -1.848 173.970 175.900 -0.137 0.000 1.016 9 Y CA -2.042 55.974 58.100 -0.139 0.000 1.196 9 Y CB 1.002 39.402 38.460 -0.100 0.000 1.167 9 Y HN 0.474 nan 8.280 nan 0.000 0.509 10 P HA -0.012 nan 4.420 nan 0.000 0.264 10 P C -0.319 176.927 177.300 -0.090 0.000 1.229 10 P CA 0.706 63.680 63.100 -0.211 0.000 0.780 10 P CB 0.809 32.358 31.700 -0.252 0.000 0.808 11 L N 2.408 123.588 121.223 -0.072 0.000 3.039 11 L HA 0.147 4.487 4.340 -0.000 0.000 0.269 11 L C 1.295 178.029 176.870 -0.227 0.000 1.169 11 L CA 0.172 54.948 54.840 -0.107 0.000 0.986 11 L CB 0.518 42.552 42.059 -0.042 0.000 1.377 11 L HN 0.370 nan 8.230 nan 0.000 0.575 12 T N -4.471 109.962 114.554 -0.201 0.000 2.905 12 T HA 0.390 4.740 4.350 -0.000 0.000 0.283 12 T C 0.437 175.007 174.700 -0.216 0.000 1.031 12 T CA -0.469 61.471 62.100 -0.268 0.000 1.002 12 T CB 1.084 69.873 68.868 -0.133 0.000 1.200 12 T HN -0.149 nan 8.240 nan 0.000 0.560 13 F N 1.078 121.004 119.950 -0.040 0.000 2.710 13 F HA 0.481 5.008 4.527 -0.000 0.000 0.298 13 F C 1.870 177.648 175.800 -0.036 0.000 1.137 13 F CA 0.591 58.569 58.000 -0.037 0.000 1.444 13 F CB -0.600 38.384 39.000 -0.027 0.000 1.111 13 F HN 1.223 nan 8.300 nan 0.000 0.580 14 G N -0.519 108.349 108.800 0.114 0.000 2.316 14 G HA2 0.014 3.974 3.960 -0.000 0.000 0.349 14 G HA3 0.014 3.974 3.960 -0.000 0.000 0.349 14 G C -2.806 172.116 174.900 0.038 0.000 1.274 14 G CA -1.233 43.898 45.100 0.053 0.000 1.018 14 G HN -0.150 nan 8.290 nan 0.000 0.486 15 P HA 0.259 nan 4.420 nan 0.000 0.264 15 P C 0.627 177.940 177.300 0.021 0.000 1.179 15 P CA 0.897 63.992 63.100 -0.009 0.000 0.763 15 P CB 0.107 31.790 31.700 -0.028 0.000 0.806 16 T N 0.881 115.444 114.554 0.016 0.000 2.897 16 T HA 0.389 4.739 4.350 -0.000 0.000 0.294 16 T C -2.144 172.582 174.700 0.044 0.000 1.004 16 T CA -1.950 60.184 62.100 0.056 0.000 1.106 16 T CB 0.406 69.328 68.868 0.090 0.000 0.949 16 T HN 0.285 nan 8.240 nan 0.000 0.520 17 P HA 0.386 nan 4.420 nan 0.000 0.274 17 P C -0.705 176.649 177.300 0.090 0.000 1.231 17 P CA -0.545 62.594 63.100 0.067 0.000 0.790 17 P CB 0.790 32.530 31.700 0.067 0.000 0.951 18 I N 1.968 122.602 120.570 0.106 0.000 2.406 18 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 18 I C 0.345 176.588 176.117 0.211 0.000 0.999 18 I CA -0.555 60.837 61.300 0.154 0.000 1.124 18 I CB 1.674 39.770 38.000 0.161 0.000 1.289 18 I HN 0.267 nan 8.210 nan 0.000 0.441 19 Q N 7.253 127.188 119.800 0.225 0.000 2.394 19 Q HA 0.509 4.849 4.340 -0.000 0.000 0.273 19 Q C -2.634 173.471 176.000 0.175 0.000 1.089 19 Q CA -1.957 53.960 55.803 0.190 0.000 0.812 19 Q CB 2.706 31.515 28.738 0.119 0.000 1.353 19 Q HN 0.327 nan 8.270 nan 0.000 0.438 20 P HA 0.174 nan 4.420 nan 0.000 0.284 20 P C -0.762 176.456 177.300 -0.137 0.000 1.253 20 P CA -0.231 62.734 63.100 -0.225 0.000 0.800 20 P CB 0.913 32.466 31.700 -0.245 0.000 0.961 21 L N 2.393 123.509 121.223 -0.179 0.000 2.719 21 L HA 0.303 4.643 4.340 -0.000 0.000 0.236 21 L C 1.746 178.555 176.870 -0.102 0.000 1.221 21 L CA -0.489 54.292 54.840 -0.097 0.000 1.048 21 L CB 0.228 42.241 42.059 -0.077 0.000 1.364 21 L HN 0.364 nan 8.230 nan 0.000 0.447 22 A N 1.132 123.895 122.820 -0.095 0.000 1.902 22 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 22 A C 2.414 179.984 177.584 -0.024 0.000 1.181 22 A CA 1.317 53.317 52.037 -0.061 0.000 0.623 22 A CB -0.145 18.825 19.000 -0.050 0.000 0.818 22 A HN 0.587 nan 8.150 nan 0.000 0.443 23 R N -1.234 119.254 120.500 -0.020 0.000 2.062 23 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 23 R C 2.161 178.473 176.300 0.021 0.000 1.136 23 R CA 1.414 57.515 56.100 0.002 0.000 0.948 23 R CB -0.732 29.562 30.300 -0.010 0.000 0.845 23 R HN 0.477 nan 8.270 nan 0.000 0.430 24 L N 1.151 122.365 121.223 -0.014 0.000 2.042 24 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 24 L C 2.082 178.972 176.870 0.034 0.000 1.076 24 L CA 1.831 56.666 54.840 -0.009 0.000 0.749 24 L CB -0.483 41.538 42.059 -0.063 0.000 0.893 24 L HN 0.022 nan 8.230 nan 0.000 0.432 25 S N -0.495 115.204 115.700 -0.001 0.000 2.359 25 S HA -0.255 4.215 4.470 -0.000 0.000 0.224 25 S C 1.972 176.577 174.600 0.008 0.000 1.035 25 S CA 1.758 59.953 58.200 -0.008 0.000 1.018 25 S CB -0.381 62.806 63.200 -0.021 0.000 0.876 25 S HN 0.503 nan 8.310 nan 0.000 0.448 26 K N 0.421 120.836 120.400 0.024 0.000 2.097 26 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 26 K C 2.106 178.720 176.600 0.023 0.000 1.050 26 K CA 1.447 57.746 56.287 0.020 0.000 0.938 26 K CB -0.237 32.277 32.500 0.024 0.000 0.718 26 K HN 0.451 nan 8.250 nan 0.000 0.442 27 H N 0.577 119.633 119.070 -0.023 0.000 2.387 27 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 27 H C 1.453 176.771 175.328 -0.018 0.000 1.099 27 H CA 1.875 57.911 56.048 -0.020 0.000 1.315 27 H CB 0.009 29.757 29.762 -0.023 0.000 1.380 27 H HN 0.165 nan 8.280 nan 0.000 0.513 28 L N -0.955 120.293 121.223 0.042 0.000 2.627 28 L HA 0.205 4.545 4.340 -0.000 0.000 0.233 28 L C 1.623 178.471 176.870 -0.037 0.000 1.144 28 L CA 0.585 55.429 54.840 0.006 0.000 0.892 28 L CB 0.318 42.412 42.059 0.058 0.000 1.039 28 L HN 0.691 nan 8.230 nan 0.000 0.442 29 G N -1.291 107.475 108.800 -0.056 0.000 2.336 29 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.194 29 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.194 29 G C 0.910 175.783 174.900 -0.045 0.000 0.999 29 G CA -0.303 44.767 45.100 -0.051 0.000 0.669 29 G HN 0.424 nan 8.290 nan 0.000 0.482 30 G N 0.075 108.845 108.800 -0.049 0.000 2.155 30 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 30 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 30 G C 0.994 175.819 174.900 -0.125 0.000 0.983 30 G CA 1.513 46.577 45.100 -0.060 0.000 0.676 30 G HN 0.820 nan 8.290 nan 0.000 0.528 31 K N -0.675 119.650 120.400 -0.125 0.000 2.393 31 K HA 0.346 4.666 4.320 -0.000 0.000 0.193 31 K C 0.536 176.994 176.600 -0.235 0.000 1.026 31 K CA 0.555 56.760 56.287 -0.138 0.000 1.064 31 K CB 1.096 33.562 32.500 -0.056 0.000 0.833 31 K HN 0.387 nan 8.250 nan 0.000 0.521 32 V N 2.000 121.734 119.914 -0.300 0.000 2.686 32 V HA 0.179 4.298 4.120 -0.000 0.000 0.306 32 V C -0.802 175.068 176.094 -0.373 0.000 1.065 32 V CA -1.029 61.082 62.300 -0.315 0.000 0.894 32 V CB 2.106 33.836 31.823 -0.155 0.000 1.004 32 V HN 0.184 nan 8.190 nan 0.000 0.424 33 H N 5.090 124.178 119.070 0.029 0.000 2.690 33 H HA 0.486 5.042 4.556 -0.000 0.000 0.289 33 H C -0.504 174.914 175.328 0.151 0.000 1.089 33 H CA -0.226 55.862 56.048 0.067 0.000 1.299 33 H CB 1.056 30.918 29.762 0.167 0.000 1.405 33 H HN 0.422 nan 8.280 nan 0.000 0.463 34 L N 4.215 125.482 121.223 0.073 0.000 2.312 34 L HA 0.320 4.659 4.340 -0.000 0.000 0.281 34 L C -0.483 176.394 176.870 0.013 0.000 1.070 34 L CA -0.528 54.368 54.840 0.094 0.000 0.805 34 L CB 0.386 42.441 42.059 -0.006 0.000 1.174 34 L HN 0.414 nan 8.230 nan 0.000 0.434 35 Y N 1.037 121.416 120.300 0.131 0.000 2.634 35 Y HA 0.793 5.343 4.550 -0.000 0.000 0.340 35 Y C -0.029 175.947 175.900 0.126 0.000 1.058 35 Y CA -1.104 57.084 58.100 0.145 0.000 1.081 35 Y CB 2.098 40.688 38.460 0.217 0.000 1.295 35 Y HN 0.545 nan 8.280 nan 0.000 0.487 36 A N 1.349 124.349 122.820 0.299 0.000 2.422 36 A HA 0.686 5.006 4.320 -0.000 0.000 0.302 36 A C -1.447 176.282 177.584 0.242 0.000 1.041 36 A CA -0.944 51.273 52.037 0.299 0.000 0.708 36 A CB 1.492 20.667 19.000 0.291 0.000 1.257 36 A HN 0.647 nan 8.150 nan 0.000 0.414 37 K N 1.928 122.475 120.400 0.246 0.000 2.293 37 K HA 0.351 4.671 4.320 -0.000 0.000 0.267 37 K C -0.444 176.308 176.600 0.254 0.000 1.010 37 K CA -0.702 55.709 56.287 0.207 0.000 0.875 37 K CB 0.598 33.226 32.500 0.214 0.000 1.106 37 K HN 0.590 nan 8.250 nan 0.000 0.450 38 R N 3.902 124.516 120.500 0.190 0.000 3.688 38 R HA 0.013 4.353 4.340 -0.000 0.000 0.194 38 R C 0.167 176.549 176.300 0.137 0.000 1.677 38 R CA -0.014 56.174 56.100 0.147 0.000 1.351 38 R CB -0.090 30.269 30.300 0.098 0.000 1.338 38 R HN 0.693 nan 8.270 nan 0.000 0.731 39 E N 1.236 121.550 120.200 0.190 0.000 2.204 39 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 39 E C 1.094 177.760 176.600 0.109 0.000 0.989 39 E CA 1.083 57.598 56.400 0.191 0.000 0.824 39 E CB 0.168 30.040 29.700 0.286 0.000 0.756 39 E HN 0.531 nan 8.360 nan 0.000 0.477 40 D N -0.215 120.201 120.400 0.027 0.000 2.309 40 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 40 D C 0.970 177.278 176.300 0.014 0.000 0.968 40 D CA 0.486 54.454 54.000 -0.053 0.000 0.882 40 D CB -0.471 40.092 40.800 -0.394 0.000 0.918 40 D HN 0.098 nan 8.370 nan 0.000 0.503 41 C N 1.640 120.969 119.300 0.048 0.000 2.742 41 C HA 0.222 4.682 4.460 -0.000 0.000 0.283 41 C C 1.715 176.808 174.990 0.171 0.000 1.451 41 C CA -0.570 58.520 59.018 0.120 0.000 1.785 41 C CB -1.322 26.482 27.740 0.107 0.000 2.664 41 C HN 0.374 nan 8.230 nan 0.000 0.544 42 N N 0.863 119.624 118.700 0.102 0.000 2.494 42 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 42 N C 0.234 175.647 175.510 -0.163 0.000 1.076 42 N CA 0.789 53.872 53.050 0.054 0.000 0.908 42 N CB 0.137 38.642 38.487 0.030 0.000 0.967 42 N HN 0.451 nan 8.380 nan 0.000 0.449 43 S N -2.628 112.912 115.700 -0.266 0.000 2.550 43 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 43 S C 0.359 174.626 174.600 -0.555 0.000 1.145 43 S CA -0.389 57.381 58.200 -0.716 0.000 0.852 43 S CB 1.098 64.043 63.200 -0.425 0.000 1.119 43 S HN 0.178 nan 8.310 nan 0.000 0.465 44 G N 1.546 109.890 108.800 -0.761 0.000 2.920 44 G HA2 0.217 4.176 3.960 -0.000 0.000 0.208 44 G HA3 0.217 4.176 3.960 -0.000 0.000 0.208 44 G C 0.151 174.917 174.900 -0.223 0.000 1.159 44 G CA -0.009 44.970 45.100 -0.201 0.000 0.784 44 G HN 0.607 nan 8.290 nan 0.000 0.535 45 L N 1.420 122.478 121.223 -0.276 0.000 2.334 45 L HA 0.409 4.749 4.340 -0.000 0.000 0.286 45 L C 1.133 177.916 176.870 -0.146 0.000 1.108 45 L CA -0.357 54.362 54.840 -0.202 0.000 0.875 45 L CB 0.649 42.577 42.059 -0.219 0.000 1.246 45 L HN 0.201 nan 8.230 nan 0.000 0.439 46 A N 3.393 126.105 122.820 -0.180 0.000 2.596 46 A HA -0.268 4.052 4.320 -0.000 0.000 0.300 46 A C 0.828 178.401 177.584 -0.018 0.000 1.495 46 A CA 1.180 53.118 52.037 -0.165 0.000 0.769 46 A CB -1.846 17.148 19.000 -0.009 0.000 1.047 46 A HN 0.877 nan 8.150 nan 0.000 0.436 47 F N -4.115 115.829 119.950 -0.009 0.000 2.571 47 F HA -0.202 4.325 4.527 -0.000 0.000 0.515 47 F C 2.134 177.923 175.800 -0.019 0.000 0.532 47 F CA 1.707 59.706 58.000 -0.002 0.000 1.158 47 F CB -1.726 37.280 39.000 0.010 0.000 1.848 47 F HN 2.247 nan 8.300 nan 0.000 0.266 48 G N -0.157 108.700 108.800 0.096 0.000 2.594 48 G HA2 0.298 4.258 3.960 -0.000 0.000 0.297 48 G HA3 0.298 4.258 3.960 -0.000 0.000 0.297 48 G C 1.126 176.071 174.900 0.074 0.000 1.273 48 G CA 1.241 46.364 45.100 0.039 0.000 0.974 48 G HN 2.204 nan 8.290 nan 0.000 0.552 49 G N -2.110 106.727 108.800 0.061 0.000 2.347 49 G HA2 0.427 4.387 3.960 -0.000 0.000 0.341 49 G HA3 0.427 4.387 3.960 -0.000 0.000 0.341 49 G C 0.597 175.560 174.900 0.106 0.000 1.287 49 G CA 0.693 45.841 45.100 0.079 0.000 0.984 49 G HN 2.117 nan 8.290 nan 0.000 0.526 50 N N 0.183 118.961 118.700 0.129 0.000 2.137 50 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 50 N C 1.608 177.245 175.510 0.211 0.000 1.017 50 N CA 2.073 55.267 53.050 0.241 0.000 0.859 50 N CB -0.277 38.255 38.487 0.076 0.000 1.002 50 N HN 0.485 nan 8.380 nan 0.000 0.428 51 K N 0.057 120.508 120.400 0.085 0.000 2.209 51 K HA 0.011 4.330 4.320 -0.000 0.000 0.204 51 K C 1.800 178.449 176.600 0.081 0.000 1.048 51 K CA 1.092 57.420 56.287 0.069 0.000 0.940 51 K CB -0.793 31.722 32.500 0.024 0.000 0.729 51 K HN 0.370 nan 8.250 nan 0.000 0.451 52 T N 0.987 115.583 114.554 0.069 0.000 2.904 52 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 52 T C 1.923 176.652 174.700 0.048 0.000 1.059 52 T CA 0.857 62.977 62.100 0.035 0.000 1.137 52 T CB 0.022 68.884 68.868 -0.009 0.000 0.879 52 T HN 0.283 nan 8.240 nan 0.000 0.467 53 R N 1.315 121.866 120.500 0.085 0.000 2.081 53 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 53 R C 2.207 178.586 176.300 0.132 0.000 1.131 53 R CA 1.335 57.469 56.100 0.056 0.000 0.960 53 R CB -0.055 30.214 30.300 -0.052 0.000 0.856 53 R HN 0.302 nan 8.270 nan 0.000 0.436 54 K N 0.421 120.936 120.400 0.192 0.000 2.063 54 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 54 K C 2.100 178.793 176.600 0.155 0.000 1.048 54 K CA 1.444 57.848 56.287 0.194 0.000 0.928 54 K CB -0.184 32.409 32.500 0.155 0.000 0.713 54 K HN 0.235 nan 8.250 nan 0.000 0.442 55 L N 1.221 122.503 121.223 0.097 0.000 2.265 55 L HA -0.159 4.180 4.340 -0.000 0.000 0.215 55 L C 2.047 178.945 176.870 0.047 0.000 1.117 55 L CA 0.948 55.822 54.840 0.057 0.000 0.782 55 L CB -0.386 41.690 42.059 0.029 0.000 0.914 55 L HN 0.248 nan 8.230 nan 0.000 0.441 56 E N -0.491 119.739 120.200 0.050 0.000 2.204 56 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 56 E C 1.532 178.044 176.600 -0.147 0.000 0.990 56 E CA 1.305 57.675 56.400 -0.050 0.000 0.821 56 E CB 0.000 29.617 29.700 -0.138 0.000 0.750 56 E HN 0.578 nan 8.360 nan 0.000 0.477 57 Y N -0.859 119.460 120.300 0.032 0.000 2.478 57 Y HA 0.054 4.604 4.550 -0.000 0.000 0.261 57 Y C 1.673 177.598 175.900 0.042 0.000 1.127 57 Y CA 0.035 58.160 58.100 0.042 0.000 1.288 57 Y CB 0.439 38.904 38.460 0.008 0.000 1.084 57 Y HN -0.033 nan 8.280 nan 0.000 0.530 58 L N -0.961 120.334 121.223 0.121 0.000 2.298 58 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 58 L C 1.988 178.786 176.870 -0.120 0.000 1.084 58 L CA 0.655 55.531 54.840 0.060 0.000 0.816 58 L CB -0.435 41.644 42.059 0.034 0.000 0.967 58 L HN 0.129 nan 8.230 nan 0.000 0.460 59 I N 0.513 120.995 120.570 -0.146 0.000 2.194 59 I HA -0.208 3.961 4.170 -0.000 0.000 0.246 59 I C -0.160 175.801 176.117 -0.261 0.000 1.093 59 I CA 1.743 62.873 61.300 -0.283 0.000 1.355 59 I CB -2.333 35.472 38.000 -0.325 0.000 1.046 59 I HN 0.181 nan 8.210 nan 0.000 0.413 60 P HA -0.200 nan 4.420 nan 0.000 0.216 60 P C 1.732 179.000 177.300 -0.053 0.000 1.153 60 P CA 1.544 64.628 63.100 -0.027 0.000 0.858 60 P CB 0.007 31.746 31.700 0.065 0.000 0.789 61 E N -0.446 119.724 120.200 -0.049 0.000 2.072 61 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 61 E C 1.971 178.464 176.600 -0.177 0.000 0.985 61 E CA 1.135 57.528 56.400 -0.013 0.000 0.801 61 E CB -0.573 29.220 29.700 0.155 0.000 0.750 61 E HN 0.034 nan 8.360 nan 0.000 0.452 62 A N 1.138 123.611 122.820 -0.579 0.000 1.883 62 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 62 A C 2.207 179.628 177.584 -0.273 0.000 1.186 62 A CA 1.536 53.135 52.037 -0.730 0.000 0.624 62 A CB -0.761 17.630 19.000 -1.016 0.000 0.822 62 A HN 0.320 nan 8.150 nan 0.000 0.444 63 L N -1.009 120.076 121.223 -0.230 0.000 2.027 63 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 63 L C 3.103 179.934 176.870 -0.066 0.000 1.074 63 L CA 0.997 55.756 54.840 -0.135 0.000 0.745 63 L CB -0.711 41.266 42.059 -0.137 0.000 0.898 63 L HN 0.416 nan 8.230 nan 0.000 0.433 64 A N -0.308 122.484 122.820 -0.046 0.000 1.986 64 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 64 A C 2.145 179.733 177.584 0.008 0.000 1.171 64 A CA 1.740 53.775 52.037 -0.005 0.000 0.640 64 A CB -0.478 18.533 19.000 0.018 0.000 0.811 64 A HN 0.549 nan 8.150 nan 0.000 0.451 65 Q N -1.875 117.931 119.800 0.011 0.000 2.403 65 Q HA 0.267 4.607 4.340 -0.000 0.000 0.203 65 Q C 1.050 177.065 176.000 0.024 0.000 0.932 65 Q CA 0.300 56.127 55.803 0.039 0.000 0.945 65 Q CB 0.124 28.918 28.738 0.093 0.000 1.045 65 Q HN 0.884 nan 8.270 nan 0.000 0.511 66 G N 0.850 109.648 108.800 -0.002 0.000 2.176 66 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 66 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 66 G C 0.117 175.016 174.900 -0.002 0.000 1.024 66 G CA -0.062 45.033 45.100 -0.007 0.000 0.755 66 G HN 0.394 nan 8.290 nan 0.000 0.507 67 C N 0.994 120.295 119.300 0.002 0.000 2.662 67 C HA 0.436 4.896 4.460 -0.000 0.000 0.420 67 C C 1.562 176.548 174.990 -0.006 0.000 1.314 67 C CA 0.399 59.431 59.018 0.024 0.000 1.963 67 C CB 0.956 28.745 27.740 0.081 0.000 2.686 67 C HN 0.662 nan 8.230 nan 0.000 0.609 68 D N 0.042 120.444 120.400 0.002 0.000 2.433 68 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 68 D C -0.033 176.264 176.300 -0.004 0.000 1.114 68 D CA 0.223 54.217 54.000 -0.010 0.000 0.837 68 D CB 0.185 40.980 40.800 -0.010 0.000 0.984 68 D HN 0.541 nan 8.370 nan 0.000 0.505 69 T N 0.847 115.409 114.554 0.014 0.000 2.921 69 T HA 0.467 4.816 4.350 -0.000 0.000 0.297 69 T C -0.385 174.347 174.700 0.053 0.000 1.013 69 T CA -0.633 61.479 62.100 0.019 0.000 0.990 69 T CB 2.175 71.046 68.868 0.005 0.000 1.023 69 T HN -0.003 nan 8.240 nan 0.000 0.447 70 L N 3.015 124.270 121.223 0.055 0.000 2.282 70 L HA 0.705 5.045 4.340 -0.000 0.000 0.288 70 L C -0.669 176.252 176.870 0.084 0.000 1.033 70 L CA -0.951 53.950 54.840 0.101 0.000 0.807 70 L CB 1.410 43.519 42.059 0.083 0.000 1.209 70 L HN 0.363 nan 8.230 nan 0.000 0.423 71 V N 2.521 122.493 119.914 0.097 0.000 2.487 71 V HA 0.570 4.690 4.120 -0.000 0.000 0.298 71 V C -0.177 176.066 176.094 0.250 0.000 1.028 71 V CA -0.274 62.074 62.300 0.079 0.000 0.860 71 V CB 1.724 33.490 31.823 -0.096 0.000 0.991 71 V HN 0.833 nan 8.190 nan 0.000 0.427 72 S N 3.831 119.717 115.700 0.309 0.000 2.794 72 S HA 0.876 5.345 4.470 -0.000 0.000 0.299 72 S C -1.295 173.508 174.600 0.338 0.000 1.179 72 S CA -0.514 57.915 58.200 0.381 0.000 0.838 72 S CB 1.870 65.182 63.200 0.187 0.000 1.206 72 S HN 0.728 nan 8.310 nan 0.000 0.523 73 I N -0.385 120.254 120.570 0.115 0.000 3.093 73 I HA 0.757 4.927 4.170 -0.000 0.000 0.308 73 I C -0.585 175.464 176.117 -0.114 0.000 1.303 73 I CA -0.031 61.274 61.300 0.008 0.000 0.975 73 I CB 1.899 39.847 38.000 -0.086 0.000 1.286 73 I HN 0.943 nan 8.210 nan 0.000 0.459 74 G N 2.466 111.052 108.800 -0.358 0.000 2.324 74 G HA2 0.435 4.395 3.960 -0.000 0.000 0.293 74 G HA3 0.435 4.395 3.960 -0.000 0.000 0.293 74 G C -0.888 173.287 174.900 -1.208 0.000 1.297 74 G CA -0.208 44.395 45.100 -0.828 0.000 0.853 74 G HN 0.957 nan 8.290 nan 0.000 0.535 75 G N -0.988 107.082 108.800 -1.217 0.000 2.651 75 G HA2 0.471 4.431 3.960 -0.000 0.000 0.260 75 G HA3 0.471 4.431 3.960 -0.000 0.000 0.260 75 G C 1.401 176.097 174.900 -0.340 0.000 1.216 75 G CA -0.135 44.526 45.100 -0.732 0.000 0.913 75 G HN 0.573 nan 8.290 nan 0.000 0.535 76 I N -0.343 120.084 120.570 -0.238 0.000 2.113 76 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 76 I C 2.082 178.015 176.117 -0.308 0.000 1.057 76 I CA 1.499 62.620 61.300 -0.299 0.000 1.314 76 I CB -0.829 36.869 38.000 -0.502 0.000 1.022 76 I HN 0.327 nan 8.210 nan 0.000 0.408 77 Q N 1.046 120.685 119.800 -0.268 0.000 2.297 77 Q HA 0.150 4.490 4.340 -0.000 0.000 0.265 77 Q C 0.385 176.396 176.000 0.019 0.000 0.904 77 Q CA -0.104 55.625 55.803 -0.123 0.000 0.969 77 Q CB 0.030 28.746 28.738 -0.037 0.000 1.115 77 Q HN 0.290 nan 8.270 nan 0.000 0.433 78 S N 0.808 116.495 115.700 -0.021 0.000 2.549 78 S HA 0.083 4.553 4.470 -0.000 0.000 0.286 78 S C 1.176 175.805 174.600 0.048 0.000 1.314 78 S CA -0.250 57.969 58.200 0.032 0.000 1.062 78 S CB 0.473 63.630 63.200 -0.071 0.000 0.865 78 S HN 0.319 nan 8.310 nan 0.000 0.498 79 N N 3.076 121.823 118.700 0.078 0.000 2.290 79 N HA -0.080 4.659 4.740 -0.000 0.000 0.179 79 N C 1.734 177.262 175.510 0.030 0.000 1.016 79 N CA 0.876 53.957 53.050 0.052 0.000 0.871 79 N CB -0.454 38.051 38.487 0.030 0.000 0.987 79 N HN 0.790 nan 8.380 nan 0.000 0.431 80 Q N 1.415 121.225 119.800 0.018 0.000 2.030 80 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 80 Q C 1.949 177.962 176.000 0.022 0.000 0.986 80 Q CA 2.825 58.638 55.803 0.017 0.000 0.843 80 Q CB -0.739 28.009 28.738 0.017 0.000 0.904 80 Q HN 0.441 nan 8.270 nan 0.000 0.420 81 T N -1.522 113.038 114.554 0.011 0.000 2.833 81 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 81 T C 1.875 176.587 174.700 0.020 0.000 1.054 81 T CA 1.232 63.339 62.100 0.012 0.000 1.135 81 T CB -0.397 68.460 68.868 -0.018 0.000 0.869 81 T HN 0.332 nan 8.240 nan 0.000 0.466 82 R N 1.164 121.678 120.500 0.023 0.000 2.062 82 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 82 R C 2.572 178.894 176.300 0.037 0.000 1.136 82 R CA 1.698 57.819 56.100 0.035 0.000 0.948 82 R CB -0.508 29.823 30.300 0.053 0.000 0.845 82 R HN 0.550 nan 8.270 nan 0.000 0.430 83 Q N -0.099 119.723 119.800 0.037 0.000 2.181 83 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 83 Q C 2.054 178.066 176.000 0.021 0.000 0.980 83 Q CA 1.583 57.402 55.803 0.027 0.000 0.862 83 Q CB 0.102 28.856 28.738 0.027 0.000 0.905 83 Q HN 0.186 nan 8.270 nan 0.000 0.429 84 V N 0.211 120.143 119.914 0.030 0.000 2.591 84 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 84 V C 2.082 178.195 176.094 0.031 0.000 1.053 84 V CA 1.479 63.801 62.300 0.035 0.000 1.068 84 V CB -0.646 31.210 31.823 0.056 0.000 0.689 84 V HN 0.375 nan 8.190 nan 0.000 0.462 85 A N 0.098 122.935 122.820 0.029 0.000 1.930 85 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 85 A C 2.384 179.983 177.584 0.024 0.000 1.175 85 A CA 1.885 53.938 52.037 0.026 0.000 0.627 85 A CB -0.551 18.463 19.000 0.024 0.000 0.815 85 A HN 0.526 nan 8.150 nan 0.000 0.443 86 A N -0.635 122.196 122.820 0.019 0.000 1.872 86 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 86 A C 2.209 179.807 177.584 0.024 0.000 1.187 86 A CA 1.518 53.562 52.037 0.012 0.000 0.614 86 A CB -0.934 18.058 19.000 -0.013 0.000 0.826 86 A HN 0.326 nan 8.150 nan 0.000 0.442 87 V N 0.149 120.070 119.914 0.011 0.000 2.287 87 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 87 V C 3.081 179.204 176.094 0.049 0.000 1.053 87 V CA 2.097 64.409 62.300 0.021 0.000 1.027 87 V CB -1.302 30.518 31.823 -0.005 0.000 0.646 87 V HN 0.626 nan 8.190 nan 0.000 0.447 88 A N 0.038 122.872 122.820 0.024 0.000 1.851 88 A HA -0.223 4.096 4.320 -0.000 0.000 0.216 88 A C 2.483 180.079 177.584 0.019 0.000 1.195 88 A CA 2.642 54.685 52.037 0.010 0.000 0.622 88 A CB -1.169 17.839 19.000 0.013 0.000 0.831 88 A HN 0.631 nan 8.150 nan 0.000 0.444 89 A N -0.919 121.920 122.820 0.033 0.000 1.903 89 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 89 A C 2.051 179.662 177.584 0.045 0.000 1.191 89 A CA 2.588 54.644 52.037 0.032 0.000 0.638 89 A CB -1.145 17.877 19.000 0.036 0.000 0.823 89 A HN 0.851 nan 8.150 nan 0.000 0.451 90 H N -0.296 118.761 119.070 -0.021 0.000 2.387 90 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 90 H C 1.487 176.808 175.328 -0.013 0.000 1.099 90 H CA 1.947 57.988 56.048 -0.012 0.000 1.315 90 H CB -0.192 29.564 29.762 -0.009 0.000 1.380 90 H HN 0.400 nan 8.280 nan 0.000 0.513 91 L N -1.172 120.029 121.223 -0.037 0.000 2.558 91 L HA 0.208 4.548 4.340 -0.000 0.000 0.225 91 L C 1.599 178.408 176.870 -0.102 0.000 1.128 91 L CA 0.473 55.244 54.840 -0.116 0.000 0.868 91 L CB 0.162 42.142 42.059 -0.131 0.000 1.006 91 L HN 0.613 nan 8.230 nan 0.000 0.454 92 G N 0.403 109.160 108.800 -0.072 0.000 2.136 92 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 92 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 92 G C 0.147 175.022 174.900 -0.042 0.000 0.989 92 G CA 0.012 45.079 45.100 -0.055 0.000 0.682 92 G HN 0.247 nan 8.290 nan 0.000 0.522 93 M N -0.260 119.317 119.600 -0.038 0.000 2.478 93 M HA 0.475 4.955 4.480 -0.000 0.000 0.327 93 M C 0.681 176.973 176.300 -0.013 0.000 1.187 93 M CA -0.649 54.633 55.300 -0.029 0.000 1.022 93 M CB 1.553 34.131 32.600 -0.037 0.000 1.629 93 M HN 0.045 nan 8.290 nan 0.000 0.461 94 K N 0.420 120.816 120.400 -0.007 0.000 2.149 94 K HA 0.396 4.716 4.320 -0.000 0.000 0.245 94 K C -0.792 175.812 176.600 0.007 0.000 1.024 94 K CA -0.354 55.932 56.287 -0.001 0.000 0.899 94 K CB 0.973 33.471 32.500 -0.003 0.000 1.038 94 K HN 0.676 nan 8.250 nan 0.000 0.496 95 C N 1.669 120.976 119.300 0.011 0.000 2.551 95 C HA 0.521 4.981 4.460 -0.000 0.000 0.332 95 C C -1.323 173.679 174.990 0.020 0.000 1.139 95 C CA -0.506 58.525 59.018 0.021 0.000 1.328 95 C CB 0.598 28.353 27.740 0.024 0.000 1.903 95 C HN 0.476 nan 8.230 nan 0.000 0.459 96 V N 7.036 126.966 119.914 0.026 0.000 2.540 96 V HA 0.596 4.716 4.120 -0.000 0.000 0.302 96 V C -0.517 175.610 176.094 0.055 0.000 1.035 96 V CA -0.360 61.955 62.300 0.025 0.000 0.873 96 V CB 1.725 33.549 31.823 0.002 0.000 0.992 96 V HN 0.780 nan 8.190 nan 0.000 0.428 97 L N 4.985 126.241 121.223 0.054 0.000 2.381 97 L HA 0.604 4.944 4.340 -0.000 0.000 0.274 97 L C -0.653 176.258 176.870 0.069 0.000 0.988 97 L CA -0.857 54.026 54.840 0.072 0.000 0.824 97 L CB 2.247 44.328 42.059 0.037 0.000 1.263 97 L HN 0.318 nan 8.230 nan 0.000 0.410 98 V N 3.519 123.503 119.914 0.116 0.000 2.353 98 V HA 0.230 4.349 4.120 -0.000 0.000 0.264 98 V C -0.132 175.961 176.094 -0.001 0.000 1.049 98 V CA -0.534 61.828 62.300 0.103 0.000 0.896 98 V CB 1.004 32.967 31.823 0.233 0.000 1.025 98 V HN 0.649 nan 8.190 nan 0.000 0.475 99 Q N 4.630 124.405 119.800 -0.042 0.000 2.340 99 Q HA 0.525 4.865 4.340 -0.000 0.000 0.259 99 Q C -0.483 175.444 176.000 -0.122 0.000 0.964 99 Q CA -0.215 55.506 55.803 -0.137 0.000 0.900 99 Q CB 2.456 31.127 28.738 -0.111 0.000 1.228 99 Q HN 0.716 nan 8.270 nan 0.000 0.449 100 E N 1.378 121.429 120.200 -0.248 0.000 2.263 100 E HA 0.281 4.631 4.350 -0.000 0.000 0.264 100 E C -0.500 176.039 176.600 -0.103 0.000 0.923 100 E CA -0.887 55.452 56.400 -0.102 0.000 0.802 100 E CB 1.196 30.943 29.700 0.078 0.000 1.228 100 E HN 0.215 nan 8.360 nan 0.000 0.417 101 N N 1.683 120.460 118.700 0.129 0.000 2.663 101 N HA 0.044 4.784 4.740 -0.000 0.000 0.250 101 N C -0.582 175.177 175.510 0.416 0.000 1.129 101 N CA -0.064 53.120 53.050 0.223 0.000 0.995 101 N CB 0.138 38.745 38.487 0.200 0.000 1.324 101 N HN 0.500 nan 8.380 nan 0.000 0.512 102 W N 2.058 123.485 121.300 0.211 0.000 3.256 102 W HA 0.209 4.868 4.660 -0.000 0.000 0.269 102 W C -0.036 176.663 176.519 0.300 0.000 1.310 102 W CA -0.154 57.336 57.345 0.241 0.000 1.673 102 W CB -0.186 29.456 29.460 0.303 0.000 1.115 102 W HN 0.082 nan 8.180 nan 0.000 0.686 103 V N 1.991 122.176 119.914 0.452 0.000 2.540 103 V HA 0.235 4.355 4.120 -0.000 0.000 0.302 103 V C -0.000 176.215 176.094 0.202 0.000 1.035 103 V CA -1.172 61.302 62.300 0.290 0.000 0.873 103 V CB 1.615 33.552 31.823 0.190 0.000 0.992 103 V HN -0.162 nan 8.190 nan 0.000 0.428 104 N N 4.457 123.249 118.700 0.154 0.000 2.549 104 N HA 0.267 5.007 4.740 -0.000 0.000 0.267 104 N C -1.033 174.557 175.510 0.132 0.000 1.182 104 N CA 0.267 53.383 53.050 0.111 0.000 1.019 104 N CB -0.027 38.512 38.487 0.086 0.000 1.380 104 N HN 0.750 nan 8.380 nan 0.000 0.505 105 Y N -0.132 120.089 120.300 -0.131 0.000 2.565 105 Y HA 0.328 4.878 4.550 -0.000 0.000 0.330 105 Y C -1.123 174.569 175.900 -0.347 0.000 1.150 105 Y CA -1.246 56.694 58.100 -0.266 0.000 1.055 105 Y CB 1.188 39.409 38.460 -0.399 0.000 1.337 105 Y HN 0.247 nan 8.280 nan 0.000 0.457 106 S N 2.475 117.674 115.700 -0.834 0.000 2.512 106 S HA 0.250 4.720 4.470 -0.000 0.000 0.161 106 S C -1.347 172.849 174.600 -0.674 0.000 1.383 106 S CA -0.723 57.116 58.200 -0.601 0.000 1.248 106 S CB 0.043 63.061 63.200 -0.303 0.000 1.488 106 S HN 0.658 nan 8.310 nan 0.000 0.382 107 D N 1.730 121.569 120.400 -0.936 0.000 2.341 107 D HA 0.619 5.259 4.640 -0.000 0.000 0.245 107 D C 1.414 177.585 176.300 -0.216 0.000 1.106 107 D CA 0.174 53.836 54.000 -0.562 0.000 0.905 107 D CB 1.287 41.799 40.800 -0.480 0.000 1.202 107 D HN 0.364 nan 8.370 nan 0.000 0.426 108 A N 2.598 125.331 122.820 -0.144 0.000 2.024 108 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 108 A C 1.631 179.214 177.584 -0.003 0.000 1.164 108 A CA 1.887 53.885 52.037 -0.065 0.000 0.643 108 A CB -0.541 18.425 19.000 -0.056 0.000 0.806 108 A HN 0.811 nan 8.150 nan 0.000 0.451 109 V N -5.031 114.902 119.914 0.032 0.000 3.159 109 V HA 0.272 4.392 4.120 -0.000 0.000 0.333 109 V C 1.377 177.536 176.094 0.108 0.000 1.424 109 V CA 0.035 62.371 62.300 0.059 0.000 1.125 109 V CB -1.213 30.642 31.823 0.054 0.000 1.075 109 V HN 0.350 nan 8.190 nan 0.000 0.482 110 Y N 3.939 124.218 120.300 -0.035 0.000 2.151 110 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 110 Y C 1.898 177.800 175.900 0.004 0.000 1.166 110 Y CA 2.415 60.507 58.100 -0.013 0.000 1.163 110 Y CB 0.047 38.490 38.460 -0.029 0.000 0.974 110 Y HN 0.663 nan 8.280 nan 0.000 0.511 111 D N -1.347 119.047 120.400 -0.009 0.000 2.395 111 D HA 0.082 4.722 4.640 -0.000 0.000 0.226 111 D C 1.090 177.359 176.300 -0.051 0.000 1.146 111 D CA 0.141 54.081 54.000 -0.100 0.000 0.830 111 D CB -0.355 40.421 40.800 -0.039 0.000 0.958 111 D HN 0.355 nan 8.370 nan 0.000 0.501 112 R N -0.269 120.217 120.500 -0.022 0.000 2.541 112 R HA 0.230 4.570 4.340 -0.000 0.000 0.332 112 R C 0.056 176.361 176.300 0.008 0.000 0.951 112 R CA -0.040 56.058 56.100 -0.002 0.000 1.136 112 R CB 1.562 31.870 30.300 0.013 0.000 1.449 112 R HN 0.181 nan 8.270 nan 0.000 0.531 113 V N -4.352 115.565 119.914 0.006 0.000 3.119 113 V HA 0.861 4.981 4.120 -0.000 0.000 0.311 113 V C 0.933 177.037 176.094 0.016 0.000 1.259 113 V CA -0.264 62.051 62.300 0.025 0.000 1.067 113 V CB 0.833 32.686 31.823 0.050 0.000 1.123 113 V HN 0.273 nan 8.190 nan 0.000 0.463 114 G N 1.101 109.922 108.800 0.034 0.000 2.652 114 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.318 114 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.318 114 G C 0.722 175.641 174.900 0.032 0.000 1.295 114 G CA 1.106 46.225 45.100 0.032 0.000 0.999 114 G HN 1.075 nan 8.290 nan 0.000 0.548 115 N N 0.081 118.795 118.700 0.024 0.000 2.069 115 N HA -0.084 4.655 4.740 -0.000 0.000 0.191 115 N C 2.394 177.907 175.510 0.005 0.000 1.031 115 N CA 1.621 54.687 53.050 0.028 0.000 0.852 115 N CB -0.232 38.271 38.487 0.025 0.000 1.018 115 N HN 0.552 nan 8.380 nan 0.000 0.423 116 I N 1.356 121.905 120.570 -0.036 0.000 2.394 116 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 116 I C 2.624 178.730 176.117 -0.018 0.000 1.136 116 I CA 1.002 62.275 61.300 -0.046 0.000 1.425 116 I CB -0.026 37.915 38.000 -0.099 0.000 1.079 116 I HN 0.214 nan 8.210 nan 0.000 0.425 117 Q N 0.586 120.383 119.800 -0.005 0.000 2.050 117 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 117 Q C 2.292 178.308 176.000 0.026 0.000 0.980 117 Q CA 1.790 57.600 55.803 0.012 0.000 0.840 117 Q CB -0.076 28.676 28.738 0.023 0.000 0.898 117 Q HN 0.494 nan 8.270 nan 0.000 0.424 118 M N -0.022 119.604 119.600 0.042 0.000 2.086 118 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 118 M C 2.411 178.733 176.300 0.035 0.000 1.067 118 M CA 1.523 56.855 55.300 0.054 0.000 1.116 118 M CB -0.201 32.453 32.600 0.091 0.000 1.348 118 M HN 0.150 nan 8.290 nan 0.000 0.407 119 S N 0.197 115.913 115.700 0.027 0.000 2.374 119 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 119 S C 1.867 176.476 174.600 0.014 0.000 1.037 119 S CA 1.312 59.523 58.200 0.018 0.000 1.024 119 S CB -0.386 62.819 63.200 0.008 0.000 0.861 119 S HN 0.420 nan 8.310 nan 0.000 0.456 120 R N 0.368 120.874 120.500 0.010 0.000 2.092 120 R HA 0.055 4.394 4.340 -0.000 0.000 0.231 120 R C 2.213 178.520 176.300 0.012 0.000 1.119 120 R CA 1.152 57.257 56.100 0.009 0.000 0.970 120 R CB -0.451 29.852 30.300 0.005 0.000 0.864 120 R HN 0.425 nan 8.270 nan 0.000 0.440 121 I N 0.940 121.520 120.570 0.017 0.000 2.315 121 I HA -0.241 3.928 4.170 -0.000 0.000 0.248 121 I C 1.955 178.082 176.117 0.016 0.000 1.117 121 I CA 1.091 62.401 61.300 0.017 0.000 1.404 121 I CB -0.173 37.841 38.000 0.023 0.000 1.071 121 I HN 0.136 nan 8.210 nan 0.000 0.419 122 L N 0.609 121.842 121.223 0.017 0.000 2.549 122 L HA -0.056 4.284 4.340 -0.000 0.000 0.230 122 L C 1.667 178.545 176.870 0.014 0.000 1.162 122 L CA 0.957 55.807 54.840 0.016 0.000 0.834 122 L CB -0.617 41.453 42.059 0.018 0.000 0.947 122 L HN 0.555 nan 8.230 nan 0.000 0.452 123 G N -0.950 107.857 108.800 0.012 0.000 2.176 123 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 123 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 123 G C 0.410 175.316 174.900 0.010 0.000 0.986 123 G CA -0.101 45.005 45.100 0.009 0.000 0.643 123 G HN 0.519 nan 8.290 nan 0.000 0.522 124 A N 0.005 122.832 122.820 0.012 0.000 2.406 124 A HA 0.512 4.832 4.320 -0.000 0.000 0.243 124 A C 0.309 177.900 177.584 0.010 0.000 1.082 124 A CA 0.803 52.847 52.037 0.013 0.000 0.786 124 A CB 0.336 19.346 19.000 0.017 0.000 1.029 124 A HN 0.654 nan 8.150 nan 0.000 0.495 125 D N 1.191 121.597 120.400 0.011 0.000 2.411 125 D HA 0.368 5.008 4.640 -0.000 0.000 0.225 125 D C -0.769 175.538 176.300 0.011 0.000 1.156 125 D CA -0.026 53.980 54.000 0.009 0.000 0.874 125 D CB 0.466 41.270 40.800 0.007 0.000 1.034 125 D HN 0.119 nan 8.370 nan 0.000 0.502 126 V N 6.051 125.969 119.914 0.007 0.000 2.353 126 V HA 0.304 4.424 4.120 -0.000 0.000 0.264 126 V C 0.595 176.691 176.094 0.004 0.000 1.049 126 V CA -0.507 61.795 62.300 0.003 0.000 0.896 126 V CB 0.405 32.224 31.823 -0.006 0.000 1.025 126 V HN 0.407 nan 8.190 nan 0.000 0.475 127 R N 5.536 126.043 120.500 0.011 0.000 2.229 127 R HA 0.584 4.924 4.340 -0.000 0.000 0.332 127 R C -1.009 175.299 176.300 0.013 0.000 0.989 127 R CA -0.522 55.588 56.100 0.016 0.000 0.842 127 R CB 1.222 31.539 30.300 0.028 0.000 1.119 127 R HN 0.578 nan 8.270 nan 0.000 0.456 128 L N 4.346 125.575 121.223 0.010 0.000 2.264 128 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 128 L C 0.695 177.581 176.870 0.027 0.000 1.044 128 L CA -0.873 53.973 54.840 0.010 0.000 0.807 128 L CB 1.286 43.348 42.059 0.006 0.000 1.192 128 L HN 0.401 nan 8.230 nan 0.000 0.425 140 S N 3.345 119.132 115.700 0.144 0.000 2.365 140 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 140 S C 1.434 176.171 174.600 0.228 0.000 1.039 140 S CA 1.760 60.057 58.200 0.161 0.000 1.033 140 S CB -0.152 63.149 63.200 0.168 0.000 0.887 140 S HN 0.643 nan 8.310 nan 0.000 0.447 141 W N 1.406 122.735 121.300 0.048 0.000 2.353 141 W HA -0.184 4.476 4.660 -0.000 0.000 0.319 141 W C 2.252 178.787 176.519 0.027 0.000 1.207 141 W CA 1.835 59.206 57.345 0.042 0.000 1.291 141 W CB -0.565 28.925 29.460 0.050 0.000 1.159 141 W HN 0.351 nan 8.180 nan 0.000 0.478 142 E N 1.028 121.275 120.200 0.079 0.000 2.118 142 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 142 E C 1.471 178.010 176.600 -0.101 0.000 0.992 142 E CA 2.182 58.523 56.400 -0.098 0.000 0.804 142 E CB -0.611 29.097 29.700 0.015 0.000 0.741 142 E HN 0.196 nan 8.360 nan 0.000 0.458 143 D N -0.710 119.676 120.400 -0.023 0.000 2.144 143 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 143 D C 1.681 177.947 176.300 -0.058 0.000 0.984 143 D CA 1.576 55.562 54.000 -0.023 0.000 0.834 143 D CB -0.241 40.570 40.800 0.017 0.000 0.955 143 D HN 0.309 nan 8.370 nan 0.000 0.465 144 A N 0.203 122.977 122.820 -0.078 0.000 1.855 144 A HA -0.107 4.212 4.320 -0.000 0.000 0.215 144 A C 2.236 179.714 177.584 -0.176 0.000 1.191 144 A CA 0.878 52.853 52.037 -0.103 0.000 0.613 144 A CB -0.903 18.047 19.000 -0.084 0.000 0.829 144 A HN 0.206 nan 8.150 nan 0.000 0.442 145 L N -0.716 120.317 121.223 -0.316 0.000 2.051 145 L HA -0.262 4.078 4.340 -0.000 0.000 0.214 145 L C 2.715 179.477 176.870 -0.180 0.000 1.076 145 L CA 1.970 56.619 54.840 -0.319 0.000 0.758 145 L CB -0.458 41.323 42.059 -0.463 0.000 0.890 145 L HN 0.507 nan 8.230 nan 0.000 0.433 146 E N 0.121 120.236 120.200 -0.143 0.000 2.107 146 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 146 E C 2.253 178.814 176.600 -0.064 0.000 0.982 146 E CA 1.418 57.765 56.400 -0.087 0.000 0.809 146 E CB -0.094 29.567 29.700 -0.066 0.000 0.756 146 E HN 0.460 nan 8.360 nan 0.000 0.459 147 S N -0.764 114.899 115.700 -0.063 0.000 2.399 147 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 147 S C 2.066 176.640 174.600 -0.042 0.000 1.022 147 S CA 1.189 59.363 58.200 -0.042 0.000 0.983 147 S CB -0.595 62.585 63.200 -0.034 0.000 0.803 147 S HN 0.116 nan 8.310 nan 0.000 0.480 148 V N 2.474 122.354 119.914 -0.057 0.000 2.270 148 V HA -0.141 3.978 4.120 -0.000 0.000 0.245 148 V C 2.946 179.018 176.094 -0.038 0.000 1.043 148 V CA 2.094 64.365 62.300 -0.047 0.000 1.014 148 V CB -0.828 30.959 31.823 -0.061 0.000 0.645 148 V HN 0.458 nan 8.190 nan 0.000 0.447 149 R N 0.647 121.120 120.500 -0.045 0.000 2.082 149 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 149 R C 2.411 178.695 176.300 -0.025 0.000 1.136 149 R CA 1.652 57.732 56.100 -0.034 0.000 0.935 149 R CB -0.878 29.399 30.300 -0.039 0.000 0.842 149 R HN 0.501 nan 8.270 nan 0.000 0.430 150 A N 0.996 123.800 122.820 -0.027 0.000 2.139 150 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 150 A C 2.147 179.721 177.584 -0.016 0.000 1.159 150 A CA 1.716 53.741 52.037 -0.020 0.000 0.662 150 A CB -0.489 18.499 19.000 -0.020 0.000 0.796 150 A HN 0.459 nan 8.150 nan 0.000 0.463 151 A N -2.413 120.396 122.820 -0.018 0.000 2.195 151 A HA 0.434 4.754 4.320 -0.000 0.000 0.210 151 A C 1.770 179.347 177.584 -0.012 0.000 1.165 151 A CA 1.204 53.232 52.037 -0.014 0.000 0.806 151 A CB -0.435 18.556 19.000 -0.015 0.000 0.847 151 A HN 1.791 nan 8.150 nan 0.000 0.482 152 G N -2.356 106.437 108.800 -0.013 0.000 2.184 152 G HA2 0.048 4.008 3.960 -0.000 0.000 0.206 152 G HA3 0.048 4.008 3.960 -0.000 0.000 0.206 152 G C 0.613 175.507 174.900 -0.010 0.000 0.995 152 G CA 0.119 45.213 45.100 -0.010 0.000 0.651 152 G HN 1.300 nan 8.290 nan 0.000 0.511 153 G N -0.590 108.203 108.800 -0.012 0.000 2.521 153 G HA2 0.624 4.584 3.960 -0.000 0.000 0.323 153 G HA3 0.624 4.584 3.960 -0.000 0.000 0.323 153 G C -0.536 174.359 174.900 -0.009 0.000 1.211 153 G CA -0.283 44.811 45.100 -0.010 0.000 0.979 153 G HN 0.404 nan 8.290 nan 0.000 0.490 154 K N 1.212 121.611 120.400 -0.001 0.000 2.483 154 K HA 0.413 4.733 4.320 -0.000 0.000 0.256 154 K C -2.641 173.971 176.600 0.021 0.000 0.961 154 K CA -1.887 54.404 56.287 0.008 0.000 0.873 154 K CB 2.569 35.080 32.500 0.018 0.000 1.107 154 K HN 0.255 nan 8.250 nan 0.000 0.432 155 P HA 0.084 nan 4.420 nan 0.000 0.294 155 P C -1.566 175.775 177.300 0.068 0.000 1.294 155 P CA -0.481 62.628 63.100 0.014 0.000 0.827 155 P CB 0.731 32.394 31.700 -0.063 0.000 0.992 156 Y N 2.935 123.225 120.300 -0.017 0.000 2.353 156 Y HA 0.496 5.045 4.550 -0.000 0.000 0.340 156 Y C -0.128 175.799 175.900 0.045 0.000 0.972 156 Y CA -0.772 57.341 58.100 0.022 0.000 1.157 156 Y CB 0.781 39.256 38.460 0.025 0.000 1.157 156 Y HN 0.486 nan 8.280 nan 0.000 0.495 157 A N 8.089 130.693 122.820 -0.360 0.000 2.396 157 A HA 0.468 4.788 4.320 -0.000 0.000 0.279 157 A C -0.596 176.984 177.584 -0.008 0.000 1.165 157 A CA -0.270 51.694 52.037 -0.121 0.000 0.824 157 A CB -0.607 18.370 19.000 -0.037 0.000 1.100 157 A HN 0.770 nan 8.150 nan 0.000 0.516 158 I N 5.991 126.724 120.570 0.272 0.000 2.390 158 I HA 0.280 4.449 4.170 -0.000 0.000 0.283 158 I C -2.057 174.203 176.117 0.238 0.000 1.016 158 I CA -2.120 59.300 61.300 0.200 0.000 1.151 158 I CB 1.950 40.050 38.000 0.166 0.000 1.293 158 I HN 0.513 nan 8.210 nan 0.000 0.458 159 P HA 0.090 nan 4.420 nan 0.000 0.273 159 P C -0.227 177.010 177.300 -0.105 0.000 1.250 159 P CA -0.368 62.644 63.100 -0.147 0.000 0.793 159 P CB 0.739 32.402 31.700 -0.062 0.000 1.011 160 A N 0.538 123.273 122.820 -0.141 0.000 2.580 160 A HA 0.319 4.639 4.320 -0.000 0.000 0.244 160 A C 1.606 179.200 177.584 0.018 0.000 1.045 160 A CA 0.848 52.892 52.037 0.010 0.000 0.761 160 A CB -1.842 17.242 19.000 0.140 0.000 0.962 160 A HN 0.899 nan 8.150 nan 0.000 0.512 161 G N 1.225 110.045 108.800 0.033 0.000 2.196 161 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.268 161 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.268 161 G C 1.023 175.923 174.900 -0.000 0.000 0.975 161 G CA 0.729 45.833 45.100 0.007 0.000 0.648 161 G HN 2.090 nan 8.290 nan 0.000 0.538 162 C N -1.859 117.445 119.300 0.007 0.000 5.082 162 C HA -0.283 4.176 4.460 -0.000 0.000 0.267 162 C C 2.766 177.774 174.990 0.030 0.000 1.720 162 C CA 1.522 60.544 59.018 0.006 0.000 1.665 162 C CB -2.235 25.506 27.740 0.001 0.000 2.220 162 C HN 0.886 nan 8.230 nan 0.000 0.596 163 S N 0.101 115.807 115.700 0.010 0.000 2.359 163 S HA -0.213 4.257 4.470 -0.000 0.000 0.222 163 S C 0.869 175.483 174.600 0.024 0.000 1.038 163 S CA 2.078 60.280 58.200 0.003 0.000 1.051 163 S CB -0.220 62.961 63.200 -0.032 0.000 0.944 163 S HN 0.761 nan 8.310 nan 0.000 0.433 164 D N 1.317 121.727 120.400 0.016 0.000 2.934 164 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 164 D C -0.282 176.063 176.300 0.075 0.000 1.158 164 D CA 0.150 54.159 54.000 0.015 0.000 0.971 164 D CB -0.509 40.275 40.800 -0.026 0.000 1.123 164 D HN 0.322 nan 8.370 nan 0.000 0.467 165 H N -0.097 118.966 119.070 -0.012 0.000 2.806 165 H HA 0.249 4.805 4.556 -0.000 0.000 0.367 165 H C -2.046 173.284 175.328 0.002 0.000 1.136 165 H CA -1.686 54.366 56.048 0.007 0.000 1.178 165 H CB 2.336 32.114 29.762 0.028 0.000 1.718 165 H HN -0.093 nan 8.280 nan 0.000 0.540 166 P HA -0.148 nan 4.420 nan 0.000 0.215 166 P C 1.554 178.894 177.300 0.066 0.000 1.163 166 P CA 1.393 64.455 63.100 -0.064 0.000 0.894 166 P CB 0.322 31.937 31.700 -0.142 0.000 0.791 167 L N -1.911 119.502 121.223 0.317 0.000 2.418 167 L HA 0.088 4.428 4.340 -0.000 0.000 0.218 167 L C 2.544 179.473 176.870 0.099 0.000 1.125 167 L CA 0.809 55.747 54.840 0.163 0.000 0.835 167 L CB -1.346 40.877 42.059 0.274 0.000 0.953 167 L HN 0.058 nan 8.230 nan 0.000 0.454 168 G N 0.553 109.472 108.800 0.198 0.000 2.507 168 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 168 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 168 G C 1.452 176.366 174.900 0.024 0.000 1.119 168 G CA 0.922 46.072 45.100 0.083 0.000 0.751 168 G HN 0.512 nan 8.290 nan 0.000 0.574 169 G N -0.299 108.486 108.800 -0.025 0.000 3.088 169 G HA2 0.258 4.218 3.960 -0.000 0.000 0.217 169 G HA3 0.258 4.218 3.960 -0.000 0.000 0.217 169 G C 1.577 176.403 174.900 -0.124 0.000 1.159 169 G CA -0.082 44.989 45.100 -0.049 0.000 0.760 169 G HN 0.403 nan 8.290 nan 0.000 0.550 170 L N 0.792 121.859 121.223 -0.259 0.000 2.005 170 L HA 0.024 4.363 4.340 -0.000 0.000 0.207 170 L C 3.146 179.689 176.870 -0.546 0.000 1.072 170 L CA 1.180 55.693 54.840 -0.545 0.000 0.744 170 L CB -0.742 40.748 42.059 -0.948 0.000 0.895 170 L HN 0.286 nan 8.230 nan 0.000 0.433 171 G N 0.048 108.657 108.800 -0.319 0.000 2.556 171 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.220 171 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.220 171 G C 1.290 176.108 174.900 -0.136 0.000 1.156 171 G CA 1.082 46.160 45.100 -0.037 0.000 0.766 171 G HN 0.268 nan 8.290 nan 0.000 0.583 172 F N -0.038 119.875 119.950 -0.063 0.000 2.789 172 F HA 0.213 4.740 4.527 -0.000 0.000 0.300 172 F C 2.433 178.210 175.800 -0.039 0.000 1.132 172 F CA -0.209 57.778 58.000 -0.022 0.000 1.404 172 F CB 0.408 39.338 39.000 -0.116 0.000 1.114 172 F HN -0.030 nan 8.300 nan 0.000 0.584 173 V N -0.425 119.464 119.914 -0.043 0.000 2.358 173 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 173 V C 2.687 178.708 176.094 -0.122 0.000 1.047 173 V CA 2.021 64.260 62.300 -0.102 0.000 1.035 173 V CB -1.317 30.422 31.823 -0.140 0.000 0.658 173 V HN 0.421 nan 8.190 nan 0.000 0.452 174 G N -0.610 108.117 108.800 -0.121 0.000 2.442 174 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 174 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 174 G C 1.556 176.394 174.900 -0.102 0.000 1.141 174 G CA 1.072 46.126 45.100 -0.077 0.000 0.763 174 G HN 0.509 nan 8.290 nan 0.000 0.554 175 F N 2.443 122.208 119.950 -0.308 0.000 2.126 175 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 175 F C 2.735 178.400 175.800 -0.226 0.000 1.096 175 F CA 1.552 59.372 58.000 -0.301 0.000 1.255 175 F CB -0.267 38.503 39.000 -0.384 0.000 0.997 175 F HN 0.222 nan 8.300 nan 0.000 0.479 176 A N -0.346 122.342 122.820 -0.221 0.000 1.933 176 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 176 A C 2.025 179.404 177.584 -0.343 0.000 1.175 176 A CA 1.740 53.341 52.037 -0.726 0.000 0.628 176 A CB -0.868 17.400 19.000 -1.220 0.000 0.814 176 A HN 0.484 nan 8.150 nan 0.000 0.444 177 E N -0.004 120.060 120.200 -0.227 0.000 2.023 177 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 177 E C 1.983 178.511 176.600 -0.121 0.000 1.003 177 E CA 1.658 57.982 56.400 -0.127 0.000 0.809 177 E CB -0.226 29.422 29.700 -0.086 0.000 0.755 177 E HN 0.697 nan 8.360 nan 0.000 0.449 178 E N -0.587 119.512 120.200 -0.169 0.000 2.070 178 E HA -0.221 4.128 4.350 -0.000 0.000 0.197 178 E C 2.078 178.577 176.600 -0.167 0.000 1.004 178 E CA 1.606 57.901 56.400 -0.176 0.000 0.805 178 E CB -0.044 29.508 29.700 -0.247 0.000 0.744 178 E HN 0.105 nan 8.360 nan 0.000 0.451 179 V N 0.775 120.554 119.914 -0.225 0.000 2.332 179 V HA -0.297 3.822 4.120 -0.000 0.000 0.248 179 V C 2.332 178.451 176.094 0.042 0.000 1.055 179 V CA 1.904 64.158 62.300 -0.077 0.000 1.038 179 V CB -0.495 31.367 31.823 0.066 0.000 0.651 179 V HN 0.230 nan 8.190 nan 0.000 0.450 180 R N -0.250 120.277 120.500 0.045 0.000 2.083 180 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 180 R C 2.479 178.770 176.300 -0.015 0.000 1.137 180 R CA 1.613 57.739 56.100 0.043 0.000 0.951 180 R CB -0.641 29.681 30.300 0.037 0.000 0.851 180 R HN 0.545 nan 8.270 nan 0.000 0.434 181 A N 1.034 123.833 122.820 -0.036 0.000 1.883 181 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 181 A C 2.027 179.574 177.584 -0.063 0.000 1.186 181 A CA 1.555 53.563 52.037 -0.048 0.000 0.624 181 A CB -0.513 18.457 19.000 -0.050 0.000 0.822 181 A HN 0.407 nan 8.150 nan 0.000 0.444 182 Q N -0.703 119.060 119.800 -0.061 0.000 2.224 182 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 182 Q C 1.869 177.784 176.000 -0.141 0.000 0.970 182 Q CA 1.352 57.112 55.803 -0.071 0.000 0.865 182 Q CB -0.155 28.564 28.738 -0.033 0.000 0.922 182 Q HN 0.776 nan 8.270 nan 0.000 0.445 183 E N 0.818 120.935 120.200 -0.138 0.000 2.150 183 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 183 E C 1.987 178.403 176.600 -0.306 0.000 0.985 183 E CA 0.735 56.946 56.400 -0.316 0.000 0.814 183 E CB -0.098 29.489 29.700 -0.189 0.000 0.752 183 E HN 0.349 nan 8.360 nan 0.000 0.466 184 A N 1.940 124.659 122.820 -0.169 0.000 1.851 184 A HA -0.293 4.026 4.320 -0.000 0.000 0.216 184 A C 1.990 179.488 177.584 -0.144 0.000 1.195 184 A CA 1.825 53.786 52.037 -0.126 0.000 0.622 184 A CB -0.591 18.363 19.000 -0.077 0.000 0.831 184 A HN 0.185 nan 8.150 nan 0.000 0.444 185 E N -0.171 119.947 120.200 -0.137 0.000 2.038 185 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 185 E C 1.959 178.457 176.600 -0.171 0.000 1.000 185 E CA 1.324 57.652 56.400 -0.119 0.000 0.803 185 E CB -0.405 29.241 29.700 -0.091 0.000 0.750 185 E HN 0.600 nan 8.360 nan 0.000 0.448 186 L N -0.137 120.895 121.223 -0.319 0.000 2.261 186 L HA -0.104 4.236 4.340 -0.000 0.000 0.216 186 L C 1.513 178.134 176.870 -0.415 0.000 1.114 186 L CA 0.864 55.390 54.840 -0.523 0.000 0.777 186 L CB -0.558 40.762 42.059 -1.233 0.000 0.910 186 L HN 0.432 nan 8.230 nan 0.000 0.440 187 G N 0.156 108.765 108.800 -0.319 0.000 2.160 187 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 187 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 187 G C -0.042 174.860 174.900 0.004 0.000 1.022 187 G CA 0.346 45.383 45.100 -0.105 0.000 0.741 187 G HN 0.421 nan 8.290 nan 0.000 0.508 188 F N -3.025 116.818 119.950 -0.178 0.000 2.807 188 F HA 0.798 5.325 4.527 -0.000 0.000 0.316 188 F C -0.850 174.747 175.800 -0.339 0.000 1.162 188 F CA -2.036 55.822 58.000 -0.237 0.000 0.910 188 F CB 0.752 39.593 39.000 -0.265 0.000 1.314 188 F HN 0.022 nan 8.300 nan 0.000 0.454 189 K N 1.094 121.488 120.400 -0.010 0.000 2.259 189 K HA 0.583 4.902 4.320 -0.000 0.000 0.252 189 K C -1.758 174.742 176.600 -0.168 0.000 0.936 189 K CA -0.759 55.445 56.287 -0.137 0.000 0.810 189 K CB 2.190 34.660 32.500 -0.050 0.000 1.143 189 K HN 0.478 nan 8.250 nan 0.000 0.427 190 F N 1.950 121.908 119.950 0.013 0.000 2.427 190 F HA 0.042 4.569 4.527 -0.000 0.000 0.352 190 F C 1.435 177.167 175.800 -0.113 0.000 1.100 190 F CA -0.062 57.917 58.000 -0.036 0.000 1.191 190 F CB 0.627 39.589 39.000 -0.063 0.000 1.128 190 F HN 0.560 nan 8.300 nan 0.000 0.533 191 D N 1.851 122.272 120.400 0.035 0.000 2.162 191 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 191 D C -0.075 175.880 176.300 -0.576 0.000 0.967 191 D CA 1.658 55.504 54.000 -0.257 0.000 0.840 191 D CB 0.024 40.714 40.800 -0.184 0.000 0.972 191 D HN 0.371 nan 8.370 nan 0.000 0.482 192 Y N -1.235 119.107 120.300 0.071 0.000 2.669 192 Y HA 0.530 5.080 4.550 -0.000 0.000 0.335 192 Y C -0.388 175.523 175.900 0.019 0.000 1.116 192 Y CA -1.188 56.949 58.100 0.061 0.000 1.081 192 Y CB 2.043 40.608 38.460 0.175 0.000 1.297 192 Y HN -0.444 nan 8.280 nan 0.000 0.484 193 V N 1.795 121.833 119.914 0.207 0.000 2.655 193 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 193 V C -1.236 174.936 176.094 0.130 0.000 1.082 193 V CA -0.845 61.522 62.300 0.112 0.000 0.899 193 V CB 1.788 33.631 31.823 0.034 0.000 1.014 193 V HN 0.527 nan 8.190 nan 0.000 0.429 194 V N 5.411 125.387 119.914 0.105 0.000 2.427 194 V HA 0.708 4.828 4.120 -0.000 0.000 0.286 194 V C -0.201 175.823 176.094 -0.116 0.000 1.034 194 V CA -0.488 61.849 62.300 0.061 0.000 0.893 194 V CB 1.799 33.717 31.823 0.158 0.000 0.982 194 V HN 0.619 nan 8.190 nan 0.000 0.452 195 V N 5.248 125.093 119.914 -0.116 0.000 2.971 195 V HA 0.524 4.644 4.120 -0.000 0.000 0.309 195 V C -0.602 175.403 176.094 -0.147 0.000 1.130 195 V CA -0.571 61.603 62.300 -0.211 0.000 0.964 195 V CB 2.141 33.835 31.823 -0.216 0.000 1.029 195 V HN 1.076 nan 8.190 nan 0.000 0.427 196 C N 4.896 124.098 119.300 -0.164 0.000 2.388 196 C HA 0.831 5.291 4.460 -0.000 0.000 0.362 196 C C 0.431 175.383 174.990 -0.063 0.000 1.266 196 C CA 0.089 59.075 59.018 -0.053 0.000 2.028 196 C CB 0.136 27.886 27.740 0.017 0.000 2.440 196 C HN 0.967 nan 8.230 nan 0.000 0.547 197 S N 3.496 119.197 115.700 0.002 0.000 2.538 197 S HA 0.701 5.171 4.470 -0.000 0.000 0.288 197 S C 0.094 174.722 174.600 0.047 0.000 1.108 197 S CA -0.584 57.605 58.200 -0.018 0.000 0.971 197 S CB 1.927 65.103 63.200 -0.040 0.000 1.041 197 S HN 0.724 nan 8.310 nan 0.000 0.483 198 V N 1.588 121.521 119.914 0.032 0.000 4.178 198 V HA 0.036 4.156 4.120 -0.000 0.000 0.173 198 V C 2.257 178.330 176.094 -0.036 0.000 1.265 198 V CA 0.577 62.907 62.300 0.050 0.000 1.269 198 V CB -0.536 31.417 31.823 0.218 0.000 1.466 198 V HN 0.878 nan 8.190 nan 0.000 0.573 199 T N -1.596 112.933 114.554 -0.041 0.000 3.043 199 T HA 0.290 4.640 4.350 -0.000 0.000 0.263 199 T C 1.558 176.215 174.700 -0.071 0.000 1.094 199 T CA 1.981 64.040 62.100 -0.070 0.000 1.127 199 T CB 0.672 69.510 68.868 -0.050 0.000 0.905 199 T HN 1.422 nan 8.240 nan 0.000 0.490 200 G N 1.089 109.842 108.800 -0.079 0.000 2.313 200 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.215 200 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.215 200 G C 1.348 176.190 174.900 -0.096 0.000 1.023 200 G CA 0.709 45.759 45.100 -0.084 0.000 0.626 200 G HN 1.220 nan 8.290 nan 0.000 0.503 201 S N 0.389 116.037 115.700 -0.087 0.000 2.500 201 S HA 0.017 4.486 4.470 -0.000 0.000 0.239 201 S C 2.005 176.527 174.600 -0.131 0.000 0.989 201 S CA 2.315 60.470 58.200 -0.074 0.000 0.951 201 S CB -0.468 62.714 63.200 -0.030 0.000 0.759 201 S HN 0.607 nan 8.310 nan 0.000 0.523 202 T N 2.227 116.623 114.554 -0.263 0.000 2.668 202 T HA -0.094 4.256 4.350 -0.000 0.000 0.258 202 T C 1.893 176.330 174.700 -0.437 0.000 1.051 202 T CA 1.487 63.236 62.100 -0.585 0.000 1.155 202 T CB -0.519 67.890 68.868 -0.766 0.000 0.864 202 T HN 0.607 nan 8.240 nan 0.000 0.413 203 Q N 0.663 120.287 119.800 -0.293 0.000 2.170 203 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 203 Q C 2.386 178.346 176.000 -0.066 0.000 0.976 203 Q CA 1.357 57.063 55.803 -0.161 0.000 0.858 203 Q CB -0.303 28.371 28.738 -0.105 0.000 0.907 203 Q HN 0.508 nan 8.270 nan 0.000 0.433 204 A N 0.710 123.489 122.820 -0.067 0.000 1.851 204 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 204 A C 2.325 179.907 177.584 -0.003 0.000 1.195 204 A CA 1.841 53.862 52.037 -0.027 0.000 0.622 204 A CB -1.627 17.352 19.000 -0.035 0.000 0.831 204 A HN 0.607 nan 8.150 nan 0.000 0.444 205 G N -0.973 107.827 108.800 0.000 0.000 2.442 205 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.219 205 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.219 205 G C 1.640 176.574 174.900 0.057 0.000 1.141 205 G CA 1.300 46.422 45.100 0.036 0.000 0.763 205 G HN 0.483 nan 8.290 nan 0.000 0.554 206 M N -0.196 119.457 119.600 0.089 0.000 2.132 206 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 206 M C 2.689 179.117 176.300 0.215 0.000 1.065 206 M CA 0.755 56.153 55.300 0.163 0.000 1.122 206 M CB -0.225 32.520 32.600 0.242 0.000 1.365 206 M HN 0.113 nan 8.290 nan 0.000 0.411 207 V N -0.135 119.871 119.914 0.153 0.000 2.295 207 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 207 V C 2.310 178.472 176.094 0.112 0.000 1.049 207 V CA 1.611 64.001 62.300 0.149 0.000 1.024 207 V CB -0.488 31.385 31.823 0.083 0.000 0.648 207 V HN 0.264 nan 8.190 nan 0.000 0.447 208 V N 0.712 120.658 119.914 0.053 0.000 2.261 208 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 208 V C 2.634 178.732 176.094 0.007 0.000 1.047 208 V CA 2.294 64.608 62.300 0.024 0.000 1.015 208 V CB -1.419 30.399 31.823 -0.008 0.000 0.642 208 V HN 0.612 nan 8.190 nan 0.000 0.446 209 G N -1.312 107.455 108.800 -0.055 0.000 2.443 209 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 209 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 209 G C 1.265 176.069 174.900 -0.160 0.000 1.131 209 G CA 0.525 45.530 45.100 -0.159 0.000 0.775 209 G HN 0.486 nan 8.290 nan 0.000 0.547 210 F N 0.874 120.875 119.950 0.085 0.000 2.776 210 F HA 0.432 4.959 4.527 -0.000 0.000 0.300 210 F C 2.519 178.352 175.800 0.055 0.000 1.116 210 F CA -0.346 57.701 58.000 0.079 0.000 1.375 210 F CB 0.149 39.209 39.000 0.101 0.000 1.109 210 F HN 0.200 nan 8.300 nan 0.000 0.585 211 A N 0.124 123.060 122.820 0.193 0.000 1.968 211 A HA 0.044 4.363 4.320 -0.000 0.000 0.217 211 A C 2.466 180.109 177.584 0.099 0.000 1.169 211 A CA 1.337 53.449 52.037 0.125 0.000 0.638 211 A CB -0.996 18.054 19.000 0.084 0.000 0.812 211 A HN 0.232 nan 8.150 nan 0.000 0.446 212 A N 0.937 123.809 122.820 0.086 0.000 1.986 212 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 212 A C 1.354 178.983 177.584 0.075 0.000 1.171 212 A CA 2.032 54.107 52.037 0.063 0.000 0.640 212 A CB -0.613 18.410 19.000 0.038 0.000 0.811 212 A HN 0.717 nan 8.150 nan 0.000 0.451 213 D N -3.898 116.570 120.400 0.113 0.000 2.538 213 D HA 0.394 5.034 4.640 -0.000 0.000 0.231 213 D C 0.754 177.106 176.300 0.086 0.000 1.229 213 D CA 0.386 54.445 54.000 0.098 0.000 0.828 213 D CB -0.420 40.450 40.800 0.117 0.000 1.035 213 D HN 0.640 nan 8.370 nan 0.000 0.495 214 G N 1.104 109.956 108.800 0.087 0.000 2.272 214 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.280 214 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.280 214 G C 0.673 175.608 174.900 0.059 0.000 1.067 214 G CA 0.029 45.168 45.100 0.066 0.000 0.902 214 G HN 0.434 nan 8.290 nan 0.000 0.500 215 R N -0.805 119.750 120.500 0.092 0.000 2.549 215 R HA 0.444 4.784 4.340 -0.000 0.000 0.344 215 R C 2.493 178.829 176.300 0.060 0.000 0.979 215 R CA 0.510 56.630 56.100 0.034 0.000 1.140 215 R CB 0.174 30.453 30.300 -0.035 0.000 1.377 215 R HN 0.460 nan 8.270 nan 0.000 0.541 216 A N 2.246 125.145 122.820 0.132 0.000 1.948 216 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 216 A C 1.653 179.297 177.584 0.099 0.000 1.177 216 A CA 2.124 54.249 52.037 0.147 0.000 0.636 216 A CB -0.318 18.758 19.000 0.125 0.000 0.815 216 A HN 0.412 nan 8.150 nan 0.000 0.449 217 D N -1.177 119.267 120.400 0.074 0.000 2.349 217 D HA -0.057 4.583 4.640 -0.000 0.000 0.224 217 D C 1.439 177.798 176.300 0.097 0.000 1.029 217 D CA 0.326 54.372 54.000 0.076 0.000 0.879 217 D CB -0.358 40.481 40.800 0.065 0.000 0.906 217 D HN 0.518 nan 8.370 nan 0.000 0.528 218 R N -0.132 120.405 120.500 0.062 0.000 2.362 218 R HA 0.202 4.542 4.340 -0.000 0.000 0.227 218 R C 0.053 176.423 176.300 0.118 0.000 0.905 218 R CA -0.130 56.015 56.100 0.074 0.000 1.067 218 R CB 1.222 31.433 30.300 -0.150 0.000 1.078 218 R HN 0.012 nan 8.270 nan 0.000 0.516 219 V N 2.983 122.949 119.914 0.085 0.000 2.356 219 V HA 0.130 4.250 4.120 -0.000 0.000 0.258 219 V C -0.146 176.017 176.094 0.115 0.000 1.065 219 V CA -0.290 62.067 62.300 0.094 0.000 0.935 219 V CB 0.590 32.492 31.823 0.131 0.000 1.061 219 V HN 0.084 nan 8.190 nan 0.000 0.484 220 I N 5.076 125.732 120.570 0.143 0.000 2.308 220 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 220 I C 1.159 177.320 176.117 0.073 0.000 1.078 220 I CA 0.510 61.881 61.300 0.120 0.000 1.292 220 I CB 0.761 38.852 38.000 0.150 0.000 1.423 220 I HN 0.558 nan 8.210 nan 0.000 0.493 221 G N 5.493 114.322 108.800 0.050 0.000 2.372 221 G HA2 0.527 4.487 3.960 -0.000 0.000 0.283 221 G HA3 0.527 4.487 3.960 -0.000 0.000 0.283 221 G C -0.604 174.326 174.900 0.050 0.000 1.177 221 G CA -0.339 44.776 45.100 0.025 0.000 0.842 221 G HN 0.344 nan 8.290 nan 0.000 0.503 222 V N 2.863 122.809 119.914 0.053 0.000 2.357 222 V HA 0.160 4.280 4.120 -0.000 0.000 0.284 222 V C -0.174 175.979 176.094 0.098 0.000 1.018 222 V CA -0.822 61.542 62.300 0.108 0.000 0.841 222 V CB 1.374 33.258 31.823 0.102 0.000 0.991 222 V HN 0.881 nan 8.190 nan 0.000 0.437 223 D N 4.207 124.666 120.400 0.099 0.000 2.389 223 D HA 0.470 5.110 4.640 -0.000 0.000 0.247 223 D C 0.594 176.961 176.300 0.111 0.000 1.128 223 D CA 0.395 54.443 54.000 0.080 0.000 0.884 223 D CB 1.733 42.559 40.800 0.043 0.000 1.194 223 D HN 0.650 nan 8.370 nan 0.000 0.441 224 A N 2.467 125.366 122.820 0.132 0.000 2.585 224 A HA 0.149 4.469 4.320 -0.000 0.000 0.266 224 A C 1.453 179.159 177.584 0.204 0.000 1.178 224 A CA 0.327 52.458 52.037 0.157 0.000 0.966 224 A CB -0.144 18.976 19.000 0.201 0.000 1.170 224 A HN 0.494 nan 8.150 nan 0.000 0.558 225 S N -1.245 114.538 115.700 0.137 0.000 2.470 225 S HA 0.399 4.869 4.470 -0.000 0.000 0.222 225 S C 1.381 176.027 174.600 0.076 0.000 1.024 225 S CA 1.221 59.474 58.200 0.089 0.000 0.931 225 S CB 0.060 63.239 63.200 -0.036 0.000 0.791 225 S HN 2.000 nan 8.310 nan 0.000 0.513 226 A N 0.554 123.407 122.820 0.055 0.000 3.021 226 A HA -0.172 4.147 4.320 -0.000 0.000 0.257 226 A C 0.459 178.043 177.584 -0.001 0.000 1.277 226 A CA 1.292 53.348 52.037 0.031 0.000 1.012 226 A CB -2.352 16.682 19.000 0.056 0.000 1.147 226 A HN 0.607 nan 8.150 nan 0.000 0.861 227 K N -0.938 119.450 120.400 -0.019 0.000 3.253 227 K HA 0.254 4.574 4.320 -0.000 0.000 0.174 227 K C -1.937 174.639 176.600 -0.040 0.000 1.071 227 K CA -0.997 55.266 56.287 -0.040 0.000 0.836 227 K CB 1.584 34.044 32.500 -0.068 0.000 0.922 227 K HN 0.299 nan 8.250 nan 0.000 0.565 228 P HA -0.340 nan 4.420 nan 0.000 0.217 228 P C 1.331 178.612 177.300 -0.033 0.000 1.162 228 P CA 1.864 64.948 63.100 -0.027 0.000 0.901 228 P CB 0.342 32.026 31.700 -0.028 0.000 0.793 229 A N 0.245 123.044 122.820 -0.035 0.000 1.873 229 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 229 A C 2.560 180.119 177.584 -0.041 0.000 1.193 229 A CA 2.463 54.479 52.037 -0.035 0.000 0.629 229 A CB -1.794 17.185 19.000 -0.035 0.000 0.826 229 A HN 0.302 nan 8.150 nan 0.000 0.447 230 Q N -1.327 118.442 119.800 -0.051 0.000 2.124 230 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 230 Q C 2.010 177.971 176.000 -0.065 0.000 0.977 230 Q CA 1.941 57.706 55.803 -0.063 0.000 0.850 230 Q CB -0.201 28.488 28.738 -0.081 0.000 0.901 230 Q HN 0.630 nan 8.270 nan 0.000 0.429 231 T N 0.394 114.911 114.554 -0.060 0.000 2.812 231 T HA -0.100 4.250 4.350 -0.000 0.000 0.264 231 T C 1.674 176.349 174.700 -0.042 0.000 1.042 231 T CA 1.140 63.206 62.100 -0.056 0.000 1.140 231 T CB -0.169 68.673 68.868 -0.044 0.000 0.870 231 T HN 0.311 nan 8.240 nan 0.000 0.445 232 R N 0.951 121.431 120.500 -0.033 0.000 2.096 232 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 232 R C 2.276 178.560 176.300 -0.026 0.000 1.127 232 R CA 1.549 57.634 56.100 -0.025 0.000 0.968 232 R CB -0.122 30.166 30.300 -0.021 0.000 0.861 232 R HN 0.191 nan 8.270 nan 0.000 0.440 233 E N 0.602 120.783 120.200 -0.032 0.000 2.152 233 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 233 E C 1.895 178.475 176.600 -0.033 0.000 0.983 233 E CA 1.333 57.715 56.400 -0.030 0.000 0.818 233 E CB 0.059 29.739 29.700 -0.033 0.000 0.758 233 E HN 0.395 nan 8.360 nan 0.000 0.467 234 Q N -0.332 119.442 119.800 -0.042 0.000 2.119 234 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 234 Q C 2.290 178.267 176.000 -0.039 0.000 0.972 234 Q CA 1.329 57.104 55.803 -0.046 0.000 0.847 234 Q CB -0.064 28.639 28.738 -0.060 0.000 0.903 234 Q HN 0.396 nan 8.270 nan 0.000 0.433 235 I N 0.296 120.844 120.570 -0.037 0.000 2.142 235 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 235 I C 2.269 178.373 176.117 -0.021 0.000 1.078 235 I CA 1.373 62.654 61.300 -0.032 0.000 1.343 235 I CB -0.633 37.350 38.000 -0.029 0.000 1.046 235 I HN 0.178 nan 8.210 nan 0.000 0.405 236 T N 0.434 114.978 114.554 -0.016 0.000 2.665 236 T HA -0.274 4.075 4.350 -0.000 0.000 0.268 236 T C 1.971 176.665 174.700 -0.011 0.000 1.035 236 T CA 1.806 63.901 62.100 -0.009 0.000 1.151 236 T CB -0.414 68.449 68.868 -0.008 0.000 0.862 236 T HN 0.326 nan 8.240 nan 0.000 0.438 237 R N 0.659 121.149 120.500 -0.017 0.000 2.073 237 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 237 R C 2.396 178.685 176.300 -0.018 0.000 1.134 237 R CA 1.436 57.525 56.100 -0.018 0.000 0.952 237 R CB -0.393 29.893 30.300 -0.024 0.000 0.850 237 R HN 0.397 nan 8.270 nan 0.000 0.433 238 I N 0.603 121.160 120.570 -0.022 0.000 2.439 238 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 238 I C 2.518 178.624 176.117 -0.020 0.000 1.139 238 I CA 0.880 62.167 61.300 -0.022 0.000 1.438 238 I CB -0.313 37.671 38.000 -0.026 0.000 1.085 238 I HN 0.317 nan 8.210 nan 0.000 0.427 239 A N 1.187 123.998 122.820 -0.015 0.000 1.877 239 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 239 A C 2.396 179.977 177.584 -0.006 0.000 1.186 239 A CA 1.530 53.562 52.037 -0.008 0.000 0.620 239 A CB -0.531 18.470 19.000 0.002 0.000 0.822 239 A HN 0.283 nan 8.150 nan 0.000 0.443 240 R N -0.547 119.951 120.500 -0.004 0.000 2.070 240 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 240 R C 2.560 178.858 176.300 -0.003 0.000 1.137 240 R CA 1.876 57.975 56.100 -0.000 0.000 0.945 240 R CB -0.440 29.860 30.300 0.000 0.000 0.845 240 R HN 0.704 nan 8.270 nan 0.000 0.430 241 Q N -0.428 119.367 119.800 -0.008 0.000 2.096 241 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 241 Q C 2.059 178.050 176.000 -0.014 0.000 0.982 241 Q CA 1.975 57.772 55.803 -0.009 0.000 0.850 241 Q CB -0.193 28.536 28.738 -0.014 0.000 0.901 241 Q HN 0.331 nan 8.270 nan 0.000 0.422 242 T N 0.929 115.467 114.554 -0.027 0.000 2.737 242 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 242 T C 1.971 176.651 174.700 -0.034 0.000 1.038 242 T CA 1.191 63.260 62.100 -0.051 0.000 1.144 242 T CB -0.341 68.489 68.868 -0.062 0.000 0.866 242 T HN 0.425 nan 8.240 nan 0.000 0.434 243 A N 1.288 124.100 122.820 -0.014 0.000 1.940 243 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 243 A C 2.171 179.765 177.584 0.016 0.000 1.176 243 A CA 2.043 54.082 52.037 0.002 0.000 0.631 243 A CB -0.619 18.386 19.000 0.009 0.000 0.814 243 A HN 0.613 nan 8.150 nan 0.000 0.446 244 E N -0.630 119.580 120.200 0.018 0.000 2.106 244 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 244 E C 2.013 178.646 176.600 0.056 0.000 0.984 244 E CA 1.297 57.716 56.400 0.031 0.000 0.806 244 E CB -0.065 29.650 29.700 0.025 0.000 0.750 244 E HN 0.610 nan 8.360 nan 0.000 0.458 245 K N -0.056 120.376 120.400 0.055 0.000 2.155 245 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 245 K C 1.835 178.556 176.600 0.202 0.000 1.052 245 K CA 1.203 57.563 56.287 0.121 0.000 0.948 245 K CB 0.295 32.811 32.500 0.026 0.000 0.728 245 K HN 0.162 nan 8.250 nan 0.000 0.448 246 V N -3.228 116.750 119.914 0.107 0.000 3.647 246 V HA 0.341 4.460 4.120 -0.000 0.000 0.279 246 V C 0.666 176.819 176.094 0.098 0.000 1.314 246 V CA 0.215 62.597 62.300 0.137 0.000 1.125 246 V CB -0.239 31.610 31.823 0.043 0.000 0.907 246 V HN 0.286 nan 8.190 nan 0.000 0.434 247 G N 1.166 110.012 108.800 0.077 0.000 2.324 247 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.292 247 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.292 247 G C -0.222 174.702 174.900 0.039 0.000 1.079 247 G CA 0.416 45.548 45.100 0.054 0.000 1.026 247 G HN 0.685 nan 8.290 nan 0.000 0.506 248 L N 0.079 121.322 121.223 0.032 0.000 2.455 248 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 248 L C 1.124 178.009 176.870 0.026 0.000 1.174 248 L CA -0.025 54.831 54.840 0.027 0.000 0.869 248 L CB 0.328 42.401 42.059 0.023 0.000 1.130 248 L HN 0.430 nan 8.230 nan 0.000 0.474 249 E N 6.032 126.247 120.200 0.025 0.000 2.773 249 E HA 0.088 4.438 4.350 -0.000 0.000 0.302 249 E C -0.295 176.318 176.600 0.023 0.000 1.574 249 E CA 0.014 56.428 56.400 0.023 0.000 1.775 249 E CB 0.059 29.772 29.700 0.022 0.000 1.413 249 E HN 0.334 nan 8.360 nan 0.000 0.471 250 R N 1.281 121.794 120.500 0.023 0.000 3.012 250 R HA 0.021 4.360 4.340 -0.000 0.000 0.287 250 R C -2.100 174.213 176.300 0.022 0.000 0.990 250 R CA -0.524 55.590 56.100 0.023 0.000 0.839 250 R CB 1.033 31.349 30.300 0.027 0.000 1.317 250 R HN 0.299 nan 8.270 nan 0.000 0.518 251 D N 2.369 122.782 120.400 0.020 0.000 2.185 251 D HA 0.240 4.880 4.640 -0.000 0.000 0.247 251 D C 0.117 176.429 176.300 0.021 0.000 1.027 251 D CA -0.528 53.483 54.000 0.018 0.000 0.861 251 D CB 1.365 42.174 40.800 0.015 0.000 1.202 251 D HN 0.270 nan 8.370 nan 0.000 0.453 252 I N 1.959 122.540 120.570 0.019 0.000 2.421 252 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 252 I C 0.761 176.890 176.117 0.018 0.000 1.089 252 I CA -0.129 61.184 61.300 0.022 0.000 1.354 252 I CB 0.136 38.148 38.000 0.020 0.000 1.413 252 I HN 0.391 nan 8.210 nan 0.000 0.513 253 M N 5.746 125.359 119.600 0.021 0.000 2.291 253 M HA 0.295 4.775 4.480 -0.000 0.000 0.324 253 M C 1.489 177.800 176.300 0.018 0.000 1.148 253 M CA -0.167 55.144 55.300 0.018 0.000 1.104 253 M CB 0.991 33.603 32.600 0.020 0.000 1.483 253 M HN 0.369 nan 8.290 nan 0.000 0.467 254 R N 0.596 121.104 120.500 0.013 0.000 2.148 254 R HA -0.053 4.287 4.340 -0.000 0.000 0.227 254 R C 1.775 178.084 176.300 0.015 0.000 1.103 254 R CA 1.365 57.471 56.100 0.011 0.000 0.983 254 R CB -0.360 29.943 30.300 0.005 0.000 0.874 254 R HN 0.830 nan 8.270 nan 0.000 0.451 255 A N 0.903 123.734 122.820 0.019 0.000 2.119 255 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 255 A C 1.158 178.762 177.584 0.032 0.000 1.153 255 A CA 1.134 53.185 52.037 0.023 0.000 0.692 255 A CB -0.043 18.971 19.000 0.023 0.000 0.799 255 A HN 0.124 nan 8.150 nan 0.000 0.458 256 D N -0.569 119.851 120.400 0.034 0.000 2.348 256 D HA 0.039 4.679 4.640 -0.000 0.000 0.216 256 D C -0.064 176.264 176.300 0.047 0.000 0.970 256 D CA 0.675 54.702 54.000 0.045 0.000 0.889 256 D CB 0.238 41.065 40.800 0.045 0.000 0.912 256 D HN 0.165 nan 8.370 nan 0.000 0.524 257 V N 1.913 121.848 119.914 0.035 0.000 2.304 257 V HA 0.173 4.293 4.120 -0.000 0.000 0.278 257 V C 0.047 176.158 176.094 0.029 0.000 1.018 257 V CA -0.636 61.682 62.300 0.031 0.000 0.814 257 V CB 1.998 33.832 31.823 0.018 0.000 1.021 257 V HN -0.266 nan 8.190 nan 0.000 0.440 258 V N 6.725 126.663 119.914 0.039 0.000 2.383 258 V HA 0.476 4.596 4.120 -0.000 0.000 0.275 258 V C -0.313 175.800 176.094 0.032 0.000 1.036 258 V CA -0.447 61.876 62.300 0.038 0.000 0.889 258 V CB 1.503 33.361 31.823 0.058 0.000 0.985 258 V HN 0.625 nan 8.190 nan 0.000 0.459 259 L N 4.822 126.057 121.223 0.021 0.000 2.415 259 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 259 L C -0.481 176.400 176.870 0.017 0.000 0.984 259 L CA -0.046 54.806 54.840 0.020 0.000 0.853 259 L CB 1.600 43.664 42.059 0.007 0.000 1.215 259 L HN 0.620 nan 8.230 nan 0.000 0.419 260 D N 3.213 123.639 120.400 0.042 0.000 2.348 260 D HA 0.103 4.743 4.640 -0.000 0.000 0.253 260 D C 0.320 176.629 176.300 0.015 0.000 1.161 260 D CA 0.133 54.157 54.000 0.040 0.000 0.876 260 D CB 1.251 42.135 40.800 0.141 0.000 1.160 260 D HN 0.712 nan 8.370 nan 0.000 0.459 261 E N 2.601 122.760 120.200 -0.069 0.000 2.472 261 E HA 0.048 4.398 4.350 -0.000 0.000 0.196 261 E C 1.465 177.936 176.600 -0.215 0.000 1.033 261 E CA -0.129 56.215 56.400 -0.094 0.000 0.886 261 E CB 0.520 30.171 29.700 -0.083 0.000 0.944 261 E HN 0.359 nan 8.360 nan 0.000 0.492 262 R N 0.214 120.446 120.500 -0.446 0.000 2.241 262 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 262 R C 0.391 176.075 176.300 -1.025 0.000 1.101 262 R CA 0.979 56.572 56.100 -0.846 0.000 0.995 262 R CB 0.000 29.541 30.300 -1.265 0.000 0.870 262 R HN 0.160 nan 8.270 nan 0.000 0.463 263 F N -1.928 117.958 119.950 -0.107 0.000 2.805 263 F HA 0.401 4.928 4.527 -0.000 0.000 0.317 263 F C 1.051 176.844 175.800 -0.010 0.000 1.146 263 F CA -0.493 57.442 58.000 -0.108 0.000 1.265 263 F CB 0.635 39.494 39.000 -0.234 0.000 0.992 263 F HN -0.129 nan 8.300 nan 0.000 0.511 264 A N 0.138 123.005 122.820 0.079 0.000 2.220 264 A HA 0.468 4.788 4.320 -0.000 0.000 0.211 264 A C 1.615 179.230 177.584 0.052 0.000 1.176 264 A CA 0.320 52.404 52.037 0.079 0.000 0.834 264 A CB -0.638 18.398 19.000 0.059 0.000 0.868 264 A HN 0.342 nan 8.150 nan 0.000 0.488 265 G N 0.460 109.282 108.800 0.036 0.000 2.630 265 G HA2 0.322 4.282 3.960 -0.000 0.000 0.236 265 G HA3 0.322 4.282 3.960 -0.000 0.000 0.236 265 G C -1.022 173.893 174.900 0.024 0.000 1.248 265 G CA -0.206 44.908 45.100 0.024 0.000 0.844 265 G HN 0.181 nan 8.290 nan 0.000 0.588 266 P HA 0.096 nan 4.420 nan 0.000 0.234 266 P C 0.228 177.539 177.300 0.019 0.000 1.175 266 P CA 0.815 63.922 63.100 0.012 0.000 0.801 266 P CB 0.814 32.520 31.700 0.010 0.000 0.891 267 E N -2.368 117.845 120.200 0.022 0.000 2.449 267 E HA 0.235 4.585 4.350 -0.000 0.000 0.278 267 E C -1.389 175.249 176.600 0.062 0.000 1.059 267 E CA -0.980 55.452 56.400 0.052 0.000 0.854 267 E CB 0.745 30.480 29.700 0.058 0.000 1.465 267 E HN -0.165 nan 8.360 nan 0.000 0.462 268 Y N 0.708 121.004 120.300 -0.007 0.000 2.526 268 Y HA 0.315 4.865 4.550 -0.000 0.000 0.330 268 Y C 1.097 176.990 175.900 -0.012 0.000 1.156 268 Y CA 1.568 59.659 58.100 -0.015 0.000 1.419 268 Y CB 0.484 38.953 38.460 0.016 0.000 1.250 268 Y HN 0.700 nan 8.280 nan 0.000 0.540 269 G N 4.683 112.984 108.800 -0.831 0.000 2.179 269 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 269 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 269 G C -0.513 174.182 174.900 -0.341 0.000 0.977 269 G CA 0.253 44.945 45.100 -0.680 0.000 0.641 269 G HN 0.695 nan 8.290 nan 0.000 0.533 270 L N 1.902 122.978 121.223 -0.245 0.000 2.356 270 L HA 0.522 4.862 4.340 -0.000 0.000 0.277 270 L C -2.097 174.680 176.870 -0.155 0.000 0.996 270 L CA -2.302 52.441 54.840 -0.161 0.000 0.822 270 L CB 2.665 44.690 42.059 -0.057 0.000 1.256 270 L HN -0.058 nan 8.230 nan 0.000 0.413 271 P HA 0.229 nan 4.420 nan 0.000 0.282 271 P C -1.559 175.701 177.300 -0.066 0.000 1.259 271 P CA -0.586 62.434 63.100 -0.133 0.000 0.826 271 P CB 1.417 33.003 31.700 -0.190 0.000 1.064 272 N N 0.492 119.176 118.700 -0.027 0.000 2.563 272 N HA 0.155 4.895 4.740 -0.000 0.000 0.288 272 N C 0.612 176.093 175.510 -0.047 0.000 1.246 272 N CA -0.574 52.470 53.050 -0.010 0.000 0.946 272 N CB 0.888 39.403 38.487 0.046 0.000 1.213 272 N HN 0.228 nan 8.380 nan 0.000 0.578 273 E N 0.397 120.571 120.200 -0.042 0.000 2.118 273 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 273 E C 1.811 178.334 176.600 -0.128 0.000 0.992 273 E CA 1.471 57.829 56.400 -0.070 0.000 0.804 273 E CB -0.901 28.774 29.700 -0.041 0.000 0.741 273 E HN 0.870 nan 8.360 nan 0.000 0.458 274 G N 0.301 109.002 108.800 -0.165 0.000 2.408 274 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 274 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 274 G C 1.671 176.135 174.900 -0.727 0.000 1.150 274 G CA 1.360 46.152 45.100 -0.513 0.000 0.776 274 G HN 0.254 nan 8.290 nan 0.000 0.542 275 T N 1.830 116.175 114.554 -0.349 0.000 2.622 275 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 275 T C 2.419 177.041 174.700 -0.130 0.000 1.047 275 T CA 1.138 63.140 62.100 -0.162 0.000 1.159 275 T CB -0.344 68.500 68.868 -0.040 0.000 0.863 275 T HN 0.163 nan 8.240 nan 0.000 0.422 276 L N 0.772 121.934 121.223 -0.101 0.000 2.013 276 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 276 L C 2.799 179.646 176.870 -0.038 0.000 1.073 276 L CA 1.653 56.472 54.840 -0.035 0.000 0.753 276 L CB -0.781 41.216 42.059 -0.103 0.000 0.890 276 L HN 0.372 nan 8.230 nan 0.000 0.432 277 E N 0.319 120.456 120.200 -0.105 0.000 2.038 277 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 277 E C 2.330 178.871 176.600 -0.097 0.000 1.000 277 E CA 1.308 57.652 56.400 -0.094 0.000 0.803 277 E CB -0.240 29.392 29.700 -0.115 0.000 0.750 277 E HN 0.513 nan 8.360 nan 0.000 0.448 278 A N 1.221 123.953 122.820 -0.147 0.000 1.908 278 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 278 A C 2.199 179.730 177.584 -0.089 0.000 1.181 278 A CA 1.254 53.222 52.037 -0.115 0.000 0.627 278 A CB -0.672 18.262 19.000 -0.111 0.000 0.818 278 A HN 0.166 nan 8.150 nan 0.000 0.445 279 I N -1.110 119.425 120.570 -0.059 0.000 2.179 279 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 279 I C 2.850 178.939 176.117 -0.046 0.000 1.088 279 I CA 1.610 62.885 61.300 -0.041 0.000 1.357 279 I CB -0.288 37.726 38.000 0.023 0.000 1.051 279 I HN 0.309 nan 8.210 nan 0.000 0.409 280 R N 0.277 120.766 120.500 -0.019 0.000 2.066 280 R HA -0.119 4.220 4.340 -0.000 0.000 0.232 280 R C 2.370 178.626 176.300 -0.074 0.000 1.131 280 R CA 1.134 57.219 56.100 -0.026 0.000 0.955 280 R CB -0.436 29.865 30.300 0.001 0.000 0.851 280 R HN 0.328 nan 8.270 nan 0.000 0.432 281 L N 0.286 121.450 121.223 -0.099 0.000 2.012 281 L HA -0.282 4.057 4.340 -0.000 0.000 0.210 281 L C 2.471 179.240 176.870 -0.167 0.000 1.073 281 L CA 1.600 56.343 54.840 -0.162 0.000 0.748 281 L CB -0.371 41.587 42.059 -0.168 0.000 0.891 281 L HN 0.449 nan 8.230 nan 0.000 0.431 282 C N -0.395 118.822 119.300 -0.139 0.000 2.440 282 C HA -0.056 4.403 4.460 -0.000 0.000 0.278 282 C C 2.989 177.915 174.990 -0.107 0.000 1.295 282 C CA 0.787 59.722 59.018 -0.139 0.000 1.738 282 C CB -0.804 26.836 27.740 -0.166 0.000 1.987 282 C HN 0.635 nan 8.230 nan 0.000 0.492 283 A N 0.349 123.115 122.820 -0.089 0.000 1.929 283 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 283 A C 2.247 179.792 177.584 -0.064 0.000 1.176 283 A CA 1.042 53.039 52.037 -0.068 0.000 0.628 283 A CB -0.508 18.451 19.000 -0.068 0.000 0.816 283 A HN 0.724 nan 8.150 nan 0.000 0.444 284 R N -0.367 120.087 120.500 -0.077 0.000 2.276 284 R HA -0.013 4.327 4.340 -0.000 0.000 0.203 284 R C 1.680 177.932 176.300 -0.080 0.000 1.017 284 R CA 1.402 57.459 56.100 -0.072 0.000 1.010 284 R CB -0.179 30.077 30.300 -0.073 0.000 0.900 284 R HN 0.714 nan 8.270 nan 0.000 0.469 285 T N -2.961 111.533 114.554 -0.100 0.000 2.990 285 T HA 0.173 4.523 4.350 -0.000 0.000 0.249 285 T C 1.388 176.052 174.700 -0.060 0.000 1.039 285 T CA -0.004 62.041 62.100 -0.092 0.000 1.036 285 T CB 0.484 69.271 68.868 -0.135 0.000 0.994 285 T HN -0.034 nan 8.240 nan 0.000 0.489 286 E N 0.553 120.718 120.200 -0.058 0.000 2.536 286 E HA 0.290 4.640 4.350 -0.000 0.000 0.220 286 E C 1.423 178.010 176.600 -0.022 0.000 0.876 286 E CA 0.625 57.002 56.400 -0.038 0.000 1.190 286 E CB 0.928 30.602 29.700 -0.043 0.000 1.191 286 E HN 0.570 nan 8.360 nan 0.000 0.557 287 G N 2.468 111.252 108.800 -0.026 0.000 2.143 287 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.249 287 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.249 287 G C 0.207 175.106 174.900 -0.002 0.000 0.981 287 G CA 0.702 45.794 45.100 -0.015 0.000 0.665 287 G HN 0.246 nan 8.290 nan 0.000 0.528 288 M N 1.242 120.843 119.600 0.001 0.000 2.066 288 M HA 0.683 5.163 4.480 -0.000 0.000 0.340 288 M C 0.028 176.351 176.300 0.038 0.000 1.053 288 M CA -0.766 54.560 55.300 0.043 0.000 0.983 288 M CB 0.514 33.153 32.600 0.065 0.000 1.520 288 M HN 0.107 nan 8.290 nan 0.000 0.428 289 L N 4.482 125.742 121.223 0.061 0.000 2.350 289 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 289 L C 0.309 177.241 176.870 0.104 0.000 1.099 289 L CA -0.450 54.405 54.840 0.025 0.000 0.808 289 L CB 1.444 43.486 42.059 -0.028 0.000 1.149 289 L HN 0.713 nan 8.230 nan 0.000 0.442 290 T N -2.477 112.075 114.554 -0.003 0.000 2.906 290 T HA 0.436 4.785 4.350 -0.000 0.000 0.295 290 T C -0.890 173.792 174.700 -0.031 0.000 1.061 290 T CA -1.084 61.005 62.100 -0.017 0.000 1.000 290 T CB 2.094 70.900 68.868 -0.102 0.000 1.103 290 T HN 0.614 nan 8.240 nan 0.000 0.486 291 D N 1.054 121.458 120.400 0.008 0.000 2.340 291 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 291 D C -1.931 174.325 176.300 -0.073 0.000 1.080 291 D CA -2.058 51.926 54.000 -0.028 0.000 0.971 291 D CB 1.585 42.407 40.800 0.037 0.000 1.137 291 D HN 0.325 nan 8.370 nan 0.000 0.475 292 P HA -0.016 nan 4.420 nan 0.000 0.245 292 P C 1.186 178.263 177.300 -0.372 0.000 1.212 292 P CA 0.124 63.061 63.100 -0.271 0.000 0.774 292 P CB 0.472 31.913 31.700 -0.430 0.000 0.999 293 V N -1.867 117.820 119.914 -0.377 0.000 2.492 293 V HA -0.063 4.056 4.120 -0.000 0.000 0.241 293 V C 1.914 177.667 176.094 -0.569 0.000 1.041 293 V CA 1.572 63.528 62.300 -0.573 0.000 1.057 293 V CB -0.815 30.546 31.823 -0.769 0.000 0.711 293 V HN -0.029 nan 8.190 nan 0.000 0.468 294 Y N -0.372 119.919 120.300 -0.014 0.000 2.972 294 Y HA 0.249 4.798 4.550 -0.000 0.000 0.211 294 Y C 2.478 178.388 175.900 0.016 0.000 0.969 294 Y CA -0.083 58.032 58.100 0.024 0.000 1.574 294 Y CB -0.627 37.856 38.460 0.039 0.000 1.364 294 Y HN -0.071 nan 8.280 nan 0.000 0.467 295 E N 0.638 120.968 120.200 0.216 0.000 2.160 295 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 295 E C 2.303 178.958 176.600 0.091 0.000 0.991 295 E CA 1.225 57.693 56.400 0.113 0.000 0.810 295 E CB -0.915 28.782 29.700 -0.005 0.000 0.742 295 E HN 0.623 nan 8.360 nan 0.000 0.466 296 G N 1.177 110.003 108.800 0.043 0.000 2.448 296 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 296 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 296 G C 1.625 176.561 174.900 0.059 0.000 1.127 296 G CA 0.666 45.776 45.100 0.015 0.000 0.766 296 G HN 0.251 nan 8.290 nan 0.000 0.552 297 K N 0.718 121.168 120.400 0.085 0.000 2.137 297 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 297 K C 2.956 179.610 176.600 0.091 0.000 1.052 297 K CA 1.155 57.522 56.287 0.134 0.000 0.961 297 K CB 0.003 32.580 32.500 0.128 0.000 0.741 297 K HN 0.417 nan 8.250 nan 0.000 0.452 298 S N 0.838 116.601 115.700 0.105 0.000 2.406 298 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 298 S C 1.995 176.691 174.600 0.160 0.000 1.020 298 S CA 0.892 59.151 58.200 0.100 0.000 0.965 298 S CB -0.146 63.100 63.200 0.077 0.000 0.798 298 S HN 0.121 nan 8.310 nan 0.000 0.488 299 M N 2.128 121.833 119.600 0.176 0.000 2.132 299 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 299 M C 1.962 178.236 176.300 -0.044 0.000 1.065 299 M CA 1.815 57.117 55.300 0.002 0.000 1.122 299 M CB -1.154 31.363 32.600 -0.139 0.000 1.365 299 M HN 0.590 nan 8.290 nan 0.000 0.411 300 H N -1.017 117.955 119.070 -0.163 0.000 2.289 300 H HA -0.135 4.421 4.556 -0.000 0.000 0.296 300 H C 1.835 176.831 175.328 -0.553 0.000 1.091 300 H CA 1.415 57.324 56.048 -0.231 0.000 1.274 300 H CB -0.401 29.290 29.762 -0.119 0.000 1.364 300 H HN 0.501 nan 8.280 nan 0.000 0.490 301 G N 0.946 109.202 108.800 -0.907 0.000 2.514 301 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.217 301 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.217 301 G C 1.843 176.356 174.900 -0.645 0.000 1.198 301 G CA 1.022 45.141 45.100 -1.634 0.000 0.780 301 G HN 0.509 nan 8.290 nan 0.000 0.565 302 M N -0.149 119.324 119.600 -0.212 0.000 2.149 302 M HA -0.010 4.470 4.480 -0.000 0.000 0.261 302 M C 2.466 178.791 176.300 0.042 0.000 1.064 302 M CA 1.431 56.757 55.300 0.044 0.000 1.102 302 M CB -0.205 32.482 32.600 0.145 0.000 1.369 302 M HN 0.286 nan 8.290 nan 0.000 0.408 303 I N -0.024 120.521 120.570 -0.042 0.000 2.202 303 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 303 I C 2.318 178.450 176.117 0.026 0.000 1.091 303 I CA 1.360 62.666 61.300 0.009 0.000 1.368 303 I CB -0.350 37.655 38.000 0.008 0.000 1.058 303 I HN 0.307 nan 8.210 nan 0.000 0.410 304 E N 0.819 121.001 120.200 -0.030 0.000 2.085 304 E HA -0.243 4.106 4.350 -0.000 0.000 0.194 304 E C 2.179 178.794 176.600 0.025 0.000 0.994 304 E CA 1.622 58.044 56.400 0.036 0.000 0.801 304 E CB -0.132 29.623 29.700 0.092 0.000 0.743 304 E HN 0.303 nan 8.360 nan 0.000 0.453 305 M N -0.912 118.664 119.600 -0.039 0.000 2.065 305 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 305 M C 2.129 178.421 176.300 -0.013 0.000 1.069 305 M CA 1.445 56.670 55.300 -0.125 0.000 1.110 305 M CB -0.225 32.177 32.600 -0.329 0.000 1.328 305 M HN 0.051 nan 8.290 nan 0.000 0.405 306 V N -0.141 119.893 119.914 0.200 0.000 2.343 306 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 306 V C 2.279 178.434 176.094 0.102 0.000 1.051 306 V CA 1.981 64.426 62.300 0.241 0.000 1.036 306 V CB -0.922 31.012 31.823 0.185 0.000 0.654 306 V HN 0.476 nan 8.190 nan 0.000 0.451 307 R N 0.341 120.884 120.500 0.071 0.000 2.189 307 R HA -0.104 4.236 4.340 -0.000 0.000 0.223 307 R C 1.736 178.055 176.300 0.032 0.000 1.092 307 R CA 1.289 57.418 56.100 0.048 0.000 0.989 307 R CB -0.108 30.226 30.300 0.057 0.000 0.876 307 R HN 0.511 nan 8.270 nan 0.000 0.457 308 N N -0.514 118.199 118.700 0.022 0.000 2.353 308 N HA 0.041 4.780 4.740 -0.000 0.000 0.185 308 N C 0.651 176.153 175.510 -0.014 0.000 1.098 308 N CA 0.997 54.048 53.050 0.001 0.000 0.872 308 N CB 1.129 39.611 38.487 -0.008 0.000 0.970 308 N HN 0.434 nan 8.380 nan 0.000 0.467 309 G N 1.378 110.177 108.800 -0.001 0.000 2.148 309 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 309 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 309 G C 0.686 175.566 174.900 -0.034 0.000 0.981 309 G CA 0.394 45.497 45.100 0.005 0.000 0.670 309 G HN 0.427 nan 8.290 nan 0.000 0.528 310 E N -1.143 118.982 120.200 -0.124 0.000 2.472 310 E HA 0.107 4.457 4.350 -0.000 0.000 0.200 310 E C 0.133 176.524 176.600 -0.349 0.000 1.046 310 E CA 0.275 56.523 56.400 -0.252 0.000 0.871 310 E CB 0.047 29.529 29.700 -0.363 0.000 0.806 310 E HN 0.533 nan 8.360 nan 0.000 0.533 311 F N 1.322 121.204 119.950 -0.113 0.000 2.436 311 F HA 0.274 4.801 4.527 -0.000 0.000 0.340 311 F C -1.907 173.865 175.800 -0.048 0.000 1.113 311 F CA -3.346 54.558 58.000 -0.160 0.000 1.022 311 F CB 0.938 39.841 39.000 -0.161 0.000 1.128 311 F HN -0.192 nan 8.300 nan 0.000 0.466 312 P HA 0.011 nan 4.420 nan 0.000 0.271 312 P C -0.346 177.035 177.300 0.134 0.000 1.216 312 P CA -0.243 62.953 63.100 0.160 0.000 0.771 312 P CB 0.722 32.532 31.700 0.183 0.000 0.864 313 E N 1.284 121.532 120.200 0.081 0.000 2.568 313 E HA 0.091 4.441 4.350 -0.000 0.000 0.262 313 E C 1.224 177.852 176.600 0.047 0.000 0.961 313 E CA 1.238 57.662 56.400 0.041 0.000 0.945 313 E CB -0.352 29.365 29.700 0.028 0.000 0.924 313 E HN 0.806 nan 8.360 nan 0.000 0.467 314 G N 2.826 111.630 108.800 0.007 0.000 2.199 314 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 314 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 314 G C 0.220 175.193 174.900 0.122 0.000 0.982 314 G CA 0.232 45.373 45.100 0.068 0.000 0.632 314 G HN 0.568 nan 8.290 nan 0.000 0.529 315 S N 0.434 116.195 115.700 0.101 0.000 2.573 315 S HA 0.505 4.975 4.470 -0.000 0.000 0.277 315 S C 0.617 175.313 174.600 0.160 0.000 1.346 315 S CA 0.007 58.302 58.200 0.158 0.000 1.034 315 S CB 0.851 64.191 63.200 0.233 0.000 0.879 315 S HN 0.473 nan 8.310 nan 0.000 0.528 316 R N 1.523 122.139 120.500 0.193 0.000 2.310 316 R HA 0.395 4.735 4.340 -0.000 0.000 0.316 316 R C -1.419 175.073 176.300 0.319 0.000 1.004 316 R CA -0.408 55.859 56.100 0.279 0.000 0.900 316 R CB 1.056 31.418 30.300 0.102 0.000 1.152 316 R HN 0.318 nan 8.270 nan 0.000 0.513 317 V N 4.724 124.785 119.914 0.246 0.000 2.407 317 V HA 0.236 4.356 4.120 -0.000 0.000 0.278 317 V C -0.246 175.978 176.094 0.217 0.000 1.037 317 V CA -0.782 61.601 62.300 0.137 0.000 0.900 317 V CB 1.555 33.229 31.823 -0.248 0.000 0.983 317 V HN 0.473 nan 8.190 nan 0.000 0.459 318 L N 6.272 127.551 121.223 0.092 0.000 2.262 318 L HA 0.434 4.774 4.340 -0.000 0.000 0.288 318 L C -0.738 176.196 176.870 0.107 0.000 1.035 318 L CA -0.278 54.525 54.840 -0.062 0.000 0.820 318 L CB 0.681 42.428 42.059 -0.520 0.000 1.204 318 L HN 0.643 nan 8.230 nan 0.000 0.424 319 Y N 4.809 125.144 120.300 0.058 0.000 2.365 319 Y HA 0.589 5.138 4.550 -0.000 0.000 0.340 319 Y C 0.180 176.153 175.900 0.122 0.000 1.016 319 Y CA -0.541 57.605 58.100 0.077 0.000 1.196 319 Y CB 0.975 39.472 38.460 0.062 0.000 1.167 319 Y HN 0.740 nan 8.280 nan 0.000 0.509 320 A N 6.413 129.037 122.820 -0.327 0.000 2.279 320 A HA 0.192 4.512 4.320 -0.000 0.000 0.306 320 A C -1.104 176.258 177.584 -0.370 0.000 1.300 320 A CA -0.481 51.466 52.037 -0.150 0.000 0.925 320 A CB -0.495 18.410 19.000 -0.158 0.000 1.152 320 A HN 0.973 nan 8.150 nan 0.000 0.544 321 H N 3.462 122.502 119.070 -0.049 0.000 2.761 321 H HA 0.401 4.957 4.556 -0.000 0.000 0.284 321 H C 0.374 175.735 175.328 0.055 0.000 1.105 321 H CA -0.693 55.405 56.048 0.083 0.000 1.352 321 H CB 0.493 30.432 29.762 0.295 0.000 1.423 321 H HN 0.651 nan 8.280 nan 0.000 0.464 322 L N 4.478 125.843 121.223 0.236 0.000 2.554 322 L HA 0.242 4.582 4.340 -0.000 0.000 0.226 322 L C 1.449 178.417 176.870 0.163 0.000 1.137 322 L CA 0.544 55.461 54.840 0.129 0.000 0.863 322 L CB -0.288 41.730 42.059 -0.069 0.000 0.985 322 L HN 0.994 nan 8.230 nan 0.000 0.451 323 G N -0.491 108.510 108.800 0.335 0.000 2.408 323 G HA2 0.072 4.032 3.960 -0.000 0.000 0.204 323 G HA3 0.072 4.032 3.960 -0.000 0.000 0.204 323 G C 0.528 175.550 174.900 0.203 0.000 1.186 323 G CA -0.425 44.783 45.100 0.179 0.000 1.139 323 G HN 0.461 nan 8.290 nan 0.000 0.563 324 G N -2.010 106.860 108.800 0.116 0.000 2.162 324 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.260 324 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.260 324 G C 1.480 176.441 174.900 0.103 0.000 0.976 324 G CA 1.557 46.739 45.100 0.137 0.000 0.655 324 G HN 1.837 nan 8.290 nan 0.000 0.533 325 V N 1.175 121.117 119.914 0.048 0.000 2.392 325 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 325 V C 0.791 176.841 176.094 -0.074 0.000 1.059 325 V CA 2.593 64.881 62.300 -0.021 0.000 1.051 325 V CB -0.897 30.884 31.823 -0.070 0.000 0.658 325 V HN 0.416 nan 8.190 nan 0.000 0.455 326 P HA -0.144 nan 4.420 nan 0.000 0.221 326 P C 1.518 178.825 177.300 0.012 0.000 1.145 326 P CA 1.627 64.665 63.100 -0.102 0.000 0.795 326 P CB -0.120 31.514 31.700 -0.110 0.000 0.775 327 A N -0.804 122.056 122.820 0.067 0.000 2.070 327 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 327 A C 1.958 179.680 177.584 0.230 0.000 1.159 327 A CA 0.998 53.130 52.037 0.159 0.000 0.656 327 A CB -1.502 17.613 19.000 0.192 0.000 0.800 327 A HN 0.084 nan 8.150 nan 0.000 0.453 328 L N 0.943 122.235 121.223 0.115 0.000 2.089 328 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 328 L C 1.974 178.967 176.870 0.205 0.000 1.079 328 L CA 1.830 56.729 54.840 0.098 0.000 0.758 328 L CB -1.007 40.992 42.059 -0.100 0.000 0.891 328 L HN 0.461 nan 8.230 nan 0.000 0.433 329 N N -0.591 118.193 118.700 0.141 0.000 2.348 329 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 329 N C 1.641 177.268 175.510 0.196 0.000 1.019 329 N CA 1.299 54.434 53.050 0.141 0.000 0.880 329 N CB -0.222 38.315 38.487 0.083 0.000 0.965 329 N HN 0.502 nan 8.380 nan 0.000 0.437 330 G N -1.082 107.867 108.800 0.248 0.000 2.712 330 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.212 330 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.212 330 G C 0.131 175.055 174.900 0.039 0.000 1.142 330 G CA 0.133 45.353 45.100 0.201 0.000 0.789 330 G HN 0.289 nan 8.290 nan 0.000 0.535 331 Y N 1.021 121.516 120.300 0.326 0.000 2.631 331 Y HA 0.234 4.784 4.550 -0.000 0.000 0.361 331 Y C 1.940 178.072 175.900 0.387 0.000 0.941 331 Y CA -0.590 57.726 58.100 0.361 0.000 1.327 331 Y CB 0.422 39.061 38.460 0.298 0.000 1.299 331 Y HN 0.193 nan 8.280 nan 0.000 0.578 332 S N -0.817 115.111 115.700 0.381 0.000 2.368 332 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 332 S C 1.884 176.668 174.600 0.306 0.000 1.030 332 S CA 0.974 59.372 58.200 0.330 0.000 0.999 332 S CB -0.594 62.740 63.200 0.224 0.000 0.844 332 S HN 0.507 nan 8.310 nan 0.000 0.459 333 F N 2.146 122.175 119.950 0.131 0.000 2.171 333 F HA 0.124 4.651 4.527 -0.000 0.000 0.300 333 F C 1.987 177.798 175.800 0.019 0.000 1.090 333 F CA 1.037 59.076 58.000 0.064 0.000 1.293 333 F CB -0.308 38.710 39.000 0.029 0.000 1.013 333 F HN 0.157 nan 8.300 nan 0.000 0.486 334 I N -1.005 119.629 120.570 0.108 0.000 2.335 334 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 334 I C 1.013 176.841 176.117 -0.481 0.000 1.129 334 I CA 1.265 62.431 61.300 -0.223 0.000 1.402 334 I CB -0.339 37.461 38.000 -0.333 0.000 1.069 334 I HN 0.039 nan 8.210 nan 0.000 0.424 335 F N 0.389 120.345 119.950 0.010 0.000 2.668 335 F HA 0.190 4.717 4.527 -0.000 0.000 0.301 335 F C 2.016 177.777 175.800 -0.065 0.000 1.106 335 F CA -0.423 57.563 58.000 -0.024 0.000 1.289 335 F CB -0.308 38.697 39.000 0.009 0.000 1.006 335 F HN -0.043 nan 8.300 nan 0.000 0.535 336 R N -0.072 120.409 120.500 -0.032 0.000 2.139 336 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 336 R C -0.054 176.212 176.300 -0.057 0.000 1.145 336 R CA 1.929 57.980 56.100 -0.082 0.000 0.976 336 R CB -0.421 29.713 30.300 -0.276 0.000 0.866 336 R HN 0.153 nan 8.270 nan 0.000 0.449 337 D N 0.501 120.863 120.400 -0.064 0.000 2.593 337 D HA 0.250 4.890 4.640 -0.000 0.000 0.241 337 D C 0.333 176.636 176.300 0.005 0.000 1.257 337 D CA 0.800 54.776 54.000 -0.039 0.000 0.828 337 D CB 1.070 41.830 40.800 -0.066 0.000 1.049 337 D HN 0.504 nan 8.370 nan 0.000 0.490 338 G N 0.000 108.837 108.800 0.061 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