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 2fso_1_X DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN XXXXXXKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDXXXXXX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPPL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.360 176.300 0.099 0.000 0.893 5 R CA 0.000 56.167 56.100 0.112 0.000 0.921 5 R CB 0.000 30.384 30.300 0.141 0.000 0.687 6 P HA 0.219 nan 4.420 nan 0.000 0.274 6 P C -0.727 176.611 177.300 0.064 0.000 1.237 6 P CA -0.252 62.826 63.100 -0.038 0.000 0.793 6 P CB 0.834 32.386 31.700 -0.247 0.000 0.977 7 T N 1.786 116.355 114.554 0.024 0.000 2.814 7 T HA 0.283 4.683 4.350 0.085 0.000 0.297 7 T C 0.005 174.754 174.700 0.083 0.000 0.956 7 T CA 0.304 62.474 62.100 0.117 0.000 1.123 7 T CB -0.282 68.626 68.868 0.067 0.000 0.902 7 T HN 0.140 nan 8.240 nan 0.000 0.528 8 F N 2.485 122.442 119.950 0.011 0.000 2.450 8 F HA 0.599 5.176 4.527 0.084 0.000 0.328 8 F C 0.130 175.999 175.800 0.115 0.000 1.068 8 F CA -1.158 56.838 58.000 -0.006 0.000 1.007 8 F CB 0.985 39.947 39.000 -0.063 0.000 1.251 8 F HN 0.575 nan 8.300 nan 0.000 0.492 9 Y N -0.961 119.443 120.300 0.172 0.000 2.576 9 Y HA 0.821 5.422 4.550 0.085 0.000 0.346 9 Y C -1.137 174.861 175.900 0.163 0.000 1.018 9 Y CA -1.878 56.301 58.100 0.133 0.000 1.050 9 Y CB 1.240 39.745 38.460 0.075 0.000 1.280 9 Y HN 0.501 nan 8.280 nan 0.000 0.474 10 R N 1.917 122.549 120.500 0.219 0.000 2.664 10 R HA 0.634 5.024 4.340 0.085 0.000 0.286 10 R C -1.476 174.952 176.300 0.213 0.000 0.967 10 R CA -1.076 55.111 56.100 0.145 0.000 0.933 10 R CB 2.281 32.667 30.300 0.143 0.000 1.146 10 R HN 0.924 nan 8.270 nan 0.000 0.468 11 Q N 0.961 120.871 119.800 0.183 0.000 2.403 11 Q HA 0.120 4.511 4.340 0.085 0.000 0.267 11 Q C -1.606 174.485 176.000 0.151 0.000 0.991 11 Q CA -0.461 55.451 55.803 0.182 0.000 0.906 11 Q CB 2.716 31.588 28.738 0.224 0.000 1.422 11 Q HN 0.660 nan 8.270 nan 0.000 0.400 12 E N 3.985 124.250 120.200 0.108 0.000 2.259 12 E HA 0.447 4.847 4.350 0.085 0.000 0.281 12 E C -1.370 175.241 176.600 0.018 0.000 1.037 12 E CA -0.051 56.405 56.400 0.095 0.000 0.854 12 E CB 0.645 30.390 29.700 0.076 0.000 1.051 12 E HN 0.517 nan 8.360 nan 0.000 0.409 13 L N 3.913 125.130 121.223 -0.010 0.000 2.505 13 L HA 0.233 4.624 4.340 0.085 0.000 0.259 13 L C -0.294 176.542 176.870 -0.057 0.000 0.952 13 L CA -0.934 53.783 54.840 -0.204 0.000 0.840 13 L CB 1.998 43.639 42.059 -0.697 0.000 1.358 13 L HN 0.579 nan 8.230 nan 0.000 0.409 14 N N 3.366 122.039 118.700 -0.046 0.000 2.708 14 N HA -0.222 4.569 4.740 0.085 0.000 0.251 14 N C 0.039 175.616 175.510 0.112 0.000 1.017 14 N CA 1.247 54.335 53.050 0.063 0.000 0.742 14 N CB -0.670 37.906 38.487 0.148 0.000 0.943 14 N HN 0.742 nan 8.380 nan 0.000 0.539 15 K N -4.230 116.219 120.400 0.081 0.000 3.426 15 K HA -0.242 4.129 4.320 0.085 0.000 0.315 15 K C 0.592 177.257 176.600 0.108 0.000 1.293 15 K CA 1.841 58.176 56.287 0.079 0.000 0.955 15 K CB -2.336 30.199 32.500 0.057 0.000 1.238 15 K HN 0.759 nan 8.250 nan 0.000 0.441 16 T N -2.074 112.588 114.554 0.181 0.000 2.916 16 T HA 0.717 5.118 4.350 0.085 0.000 0.292 16 T C 0.205 175.081 174.700 0.293 0.000 1.064 16 T CA -1.055 61.165 62.100 0.200 0.000 1.011 16 T CB 2.024 70.998 68.868 0.177 0.000 1.152 16 T HN 0.139 nan 8.240 nan 0.000 0.510 17 I N 2.385 123.097 120.570 0.236 0.000 2.308 17 I HA 0.249 4.470 4.170 0.085 0.000 0.293 17 I C -0.489 175.846 176.117 0.364 0.000 1.078 17 I CA -0.576 60.882 61.300 0.262 0.000 1.292 17 I CB 0.184 38.281 38.000 0.162 0.000 1.423 17 I HN 0.553 nan 8.210 nan 0.000 0.493 18 W N 5.604 126.980 121.300 0.126 0.000 2.261 18 W HA 0.326 5.036 4.660 0.084 0.000 0.323 18 W C 0.495 177.064 176.519 0.083 0.000 1.243 18 W CA -0.501 56.962 57.345 0.197 0.000 1.210 18 W CB 0.357 29.922 29.460 0.174 0.000 1.149 18 W HN 0.381 nan 8.180 nan 0.000 0.562 19 E N 2.555 122.901 120.200 0.243 0.000 2.279 19 E HA 0.473 4.873 4.350 0.085 0.000 0.252 19 E C -1.494 175.134 176.600 0.046 0.000 0.894 19 E CA -0.518 55.947 56.400 0.108 0.000 0.785 19 E CB 1.063 30.844 29.700 0.136 0.000 1.237 19 E HN 0.314 nan 8.360 nan 0.000 0.418 20 V N 1.354 121.168 119.914 -0.166 0.000 2.962 20 V HA 0.725 4.896 4.120 0.085 0.000 0.313 20 V C -2.795 172.858 176.094 -0.734 0.000 1.099 20 V CA -2.836 59.178 62.300 -0.476 0.000 0.971 20 V CB 1.601 33.266 31.823 -0.264 0.000 1.028 20 V HN 0.492 nan 8.190 nan 0.000 0.430 21 P HA 0.093 nan 4.420 nan 0.000 0.265 21 P C 0.735 177.865 177.300 -0.282 0.000 1.187 21 P CA 0.334 62.882 63.100 -0.920 0.000 0.766 21 P CB 0.368 31.513 31.700 -0.924 0.000 0.820 22 E N 4.756 124.892 120.200 -0.107 0.000 2.338 22 E HA -0.221 4.180 4.350 0.085 0.000 0.197 22 E C 1.427 177.990 176.600 -0.061 0.000 1.007 22 E CA 0.519 56.980 56.400 0.101 0.000 0.849 22 E CB -0.392 29.323 29.700 0.025 0.000 0.774 22 E HN 0.436 nan 8.360 nan 0.000 0.506 23 R N 0.604 120.933 120.500 -0.284 0.000 2.139 23 R HA -0.151 4.240 4.340 0.085 0.000 0.243 23 R C 0.004 176.058 176.300 -0.410 0.000 1.145 23 R CA 0.918 56.764 56.100 -0.423 0.000 0.976 23 R CB -0.797 29.103 30.300 -0.666 0.000 0.866 23 R HN 0.152 nan 8.270 nan 0.000 0.449 24 Y N 2.165 122.459 120.300 -0.011 0.000 2.383 24 Y HA 0.297 4.898 4.550 0.085 0.000 0.344 24 Y C 0.299 176.311 175.900 0.186 0.000 0.986 24 Y CA -0.637 57.496 58.100 0.055 0.000 1.175 24 Y CB 0.899 39.380 38.460 0.035 0.000 1.152 24 Y HN -0.001 nan 8.280 nan 0.000 0.511 25 Q N 2.277 122.258 119.800 0.301 0.000 2.348 25 Q HA 0.326 4.716 4.340 0.085 0.000 0.271 25 Q C -0.296 175.843 176.000 0.231 0.000 1.067 25 Q CA -0.838 55.108 55.803 0.239 0.000 0.839 25 Q CB 1.820 30.668 28.738 0.184 0.000 1.354 25 Q HN 0.710 nan 8.270 nan 0.000 0.447 26 N N 0.624 119.422 118.700 0.164 0.000 2.708 26 N HA -0.193 4.597 4.740 0.085 0.000 0.255 26 N C -0.945 174.626 175.510 0.102 0.000 1.046 26 N CA 0.352 53.468 53.050 0.110 0.000 0.715 26 N CB -1.373 37.163 38.487 0.082 0.000 0.895 26 N HN 0.400 nan 8.380 nan 0.000 0.545 27 L N 0.260 121.544 121.223 0.101 0.000 2.455 27 L HA 0.210 4.601 4.340 0.085 0.000 0.272 27 L C 0.946 177.781 176.870 -0.057 0.000 1.174 27 L CA 0.834 55.681 54.840 0.011 0.000 0.869 27 L CB 1.025 43.050 42.059 -0.056 0.000 1.130 27 L HN 0.305 nan 8.230 nan 0.000 0.474 28 S N 4.826 120.481 115.700 -0.075 0.000 2.779 28 S HA 0.579 5.100 4.470 0.085 0.000 0.293 28 S C -2.652 171.888 174.600 -0.100 0.000 1.150 28 S CA -1.416 56.739 58.200 -0.074 0.000 1.057 28 S CB 1.133 64.320 63.200 -0.021 0.000 1.021 28 S HN 0.255 nan 8.310 nan 0.000 0.485 29 P HA 0.048 nan 4.420 nan 0.000 0.264 29 P C 0.068 177.341 177.300 -0.045 0.000 1.183 29 P CA 0.050 63.082 63.100 -0.113 0.000 0.763 29 P CB 0.836 32.475 31.700 -0.101 0.000 0.807 30 V N 1.987 121.891 119.914 -0.017 0.000 3.432 30 V HA 0.483 4.654 4.120 0.085 0.000 0.298 30 V C 0.513 176.616 176.094 0.015 0.000 1.464 30 V CA 1.051 63.355 62.300 0.005 0.000 1.046 30 V CB -0.055 31.779 31.823 0.018 0.000 0.887 30 V HN 0.927 nan 8.190 nan 0.000 0.441 31 G N 0.181 108.993 108.800 0.020 0.000 2.361 31 G HA2 0.360 4.371 3.960 0.085 0.000 0.331 31 G HA3 0.360 4.371 3.960 0.085 0.000 0.331 31 G C -0.597 174.329 174.900 0.043 0.000 1.324 31 G CA 0.178 45.293 45.100 0.025 0.000 0.984 31 G HN 1.132 nan 8.290 nan 0.000 0.586 37 S N -1.170 114.546 115.700 0.027 0.000 2.578 37 S HA 0.789 5.309 4.470 0.085 0.000 0.283 37 S C -0.359 174.413 174.600 0.287 0.000 1.195 37 S CA -0.691 57.608 58.200 0.164 0.000 1.050 37 S CB 1.843 65.201 63.200 0.264 0.000 1.012 37 S HN 1.099 nan 8.310 nan 0.000 0.511 38 V N 1.518 121.577 119.914 0.240 0.000 2.540 38 V HA 0.458 4.628 4.120 0.085 0.000 0.302 38 V C -0.345 175.841 176.094 0.153 0.000 1.035 38 V CA -0.748 61.699 62.300 0.245 0.000 0.873 38 V CB 1.214 33.105 31.823 0.114 0.000 0.992 38 V HN 1.152 nan 8.190 nan 0.000 0.428 39 C N 3.625 123.003 119.300 0.130 0.000 2.382 39 C HA 0.824 5.335 4.460 0.085 0.000 0.327 39 C C 0.906 175.914 174.990 0.030 0.000 1.250 39 C CA -0.821 58.158 59.018 -0.065 0.000 1.707 39 C CB 1.045 28.587 27.740 -0.330 0.000 2.272 39 C HN 1.024 nan 8.230 nan 0.000 0.506 40 A N 2.360 125.192 122.820 0.020 0.000 2.407 40 A HA 0.719 5.090 4.320 0.085 0.000 0.248 40 A C 0.187 177.818 177.584 0.078 0.000 1.082 40 A CA 0.386 52.458 52.037 0.057 0.000 0.785 40 A CB 0.188 19.221 19.000 0.055 0.000 1.020 40 A HN 1.569 nan 8.150 nan 0.000 0.489 41 A N 0.666 123.564 122.820 0.130 0.000 2.588 41 A HA 0.694 5.065 4.320 0.085 0.000 0.290 41 A C -1.439 176.312 177.584 0.278 0.000 1.136 41 A CA -0.458 51.695 52.037 0.192 0.000 0.681 41 A CB 0.759 19.880 19.000 0.203 0.000 1.282 41 A HN 1.413 nan 8.150 nan 0.000 0.421 42 F N 1.266 121.299 119.950 0.140 0.000 2.426 42 F HA 0.535 5.112 4.527 0.084 0.000 0.348 42 F C -0.421 175.471 175.800 0.153 0.000 1.124 42 F CA -0.784 57.290 58.000 0.123 0.000 1.008 42 F CB 1.454 40.497 39.000 0.072 0.000 1.139 42 F HN 0.537 nan 8.300 nan 0.000 0.452 43 D N 3.808 123.940 120.400 -0.447 0.000 2.411 43 D HA 0.099 4.790 4.640 0.085 0.000 0.225 43 D C 1.213 177.103 176.300 -0.682 0.000 1.156 43 D CA 0.079 53.862 54.000 -0.362 0.000 0.874 43 D CB 1.132 41.859 40.800 -0.121 0.000 1.034 43 D HN 0.667 nan 8.370 nan 0.000 0.502 44 T N 1.266 115.565 114.554 -0.424 0.000 3.007 44 T HA -0.178 4.223 4.350 0.085 0.000 0.270 44 T C 1.646 176.221 174.700 -0.208 0.000 1.107 44 T CA 0.833 62.788 62.100 -0.243 0.000 1.118 44 T CB 0.044 68.884 68.868 -0.046 0.000 0.889 44 T HN 0.220 nan 8.240 nan 0.000 0.506 45 K N 2.312 122.559 120.400 -0.254 0.000 2.103 45 K HA -0.028 4.343 4.320 0.085 0.000 0.204 45 K C 2.245 178.762 176.600 -0.139 0.000 1.052 45 K CA 1.938 58.118 56.287 -0.179 0.000 0.945 45 K CB -0.795 31.584 32.500 -0.201 0.000 0.722 45 K HN 0.550 nan 8.250 nan 0.000 0.443 46 T N -4.248 110.202 114.554 -0.173 0.000 3.014 46 T HA 0.246 4.646 4.350 0.085 0.000 0.250 46 T C 1.363 175.994 174.700 -0.116 0.000 1.060 46 T CA 0.300 62.331 62.100 -0.115 0.000 1.040 46 T CB -0.013 68.801 68.868 -0.090 0.000 0.971 46 T HN 0.337 nan 8.240 nan 0.000 0.497 47 G N 1.591 110.247 108.800 -0.241 0.000 2.153 47 G HA2 -0.216 3.795 3.960 0.085 0.000 0.252 47 G HA3 -0.216 3.795 3.960 0.085 0.000 0.252 47 G C -0.114 174.676 174.900 -0.184 0.000 0.994 47 G CA 0.396 45.374 45.100 -0.203 0.000 0.698 47 G HN 0.651 nan 8.290 nan 0.000 0.521 48 L N -0.161 120.899 121.223 -0.271 0.000 2.343 48 L HA 0.576 4.967 4.340 0.085 0.000 0.275 48 L C 1.130 177.973 176.870 -0.045 0.000 1.056 48 L CA -1.143 53.669 54.840 -0.047 0.000 0.804 48 L CB 0.983 43.055 42.059 0.022 0.000 1.203 48 L HN 0.093 nan 8.230 nan 0.000 0.440 49 R N 1.984 122.600 120.500 0.194 0.000 2.347 49 R HA 0.465 4.855 4.340 0.085 0.000 0.304 49 R C -0.598 175.795 176.300 0.154 0.000 1.072 49 R CA -0.419 55.823 56.100 0.237 0.000 0.980 49 R CB 0.868 31.313 30.300 0.241 0.000 0.986 49 R HN 0.508 nan 8.270 nan 0.000 0.448 50 V N -1.244 118.746 119.914 0.127 0.000 3.102 50 V HA 0.880 5.051 4.120 0.085 0.000 0.312 50 V C -0.545 175.591 176.094 0.070 0.000 1.135 50 V CA -1.278 61.067 62.300 0.075 0.000 1.022 50 V CB 2.047 33.891 31.823 0.035 0.000 1.056 50 V HN 0.810 nan 8.190 nan 0.000 0.436 51 A N 2.116 124.962 122.820 0.044 0.000 2.292 51 A HA 0.817 5.188 4.320 0.085 0.000 0.319 51 A C -0.475 177.124 177.584 0.026 0.000 1.206 51 A CA -0.602 51.463 52.037 0.048 0.000 0.835 51 A CB 1.079 20.107 19.000 0.046 0.000 1.164 51 A HN 1.390 nan 8.150 nan 0.000 0.505 52 V N 3.204 123.171 119.914 0.088 0.000 2.384 52 V HA 0.386 4.557 4.120 0.085 0.000 0.287 52 V C 0.178 176.421 176.094 0.247 0.000 1.020 52 V CA -0.575 61.803 62.300 0.130 0.000 0.850 52 V CB 1.317 33.286 31.823 0.244 0.000 0.987 52 V HN 0.890 nan 8.190 nan 0.000 0.436 53 K N 4.693 125.123 120.400 0.051 0.000 2.293 53 K HA 0.418 4.789 4.320 0.085 0.000 0.267 53 K C -0.340 176.076 176.600 -0.307 0.000 1.010 53 K CA -0.662 55.606 56.287 -0.032 0.000 0.875 53 K CB 1.008 33.464 32.500 -0.074 0.000 1.106 53 K HN 0.635 nan 8.250 nan 0.000 0.450 54 K N 6.469 126.514 120.400 -0.593 0.000 2.285 54 K HA 0.190 4.561 4.320 0.085 0.000 0.286 54 K C -0.360 175.836 176.600 -0.673 0.000 1.072 54 K CA -0.498 55.118 56.287 -1.118 0.000 0.913 54 K CB 0.516 31.947 32.500 -1.781 0.000 1.067 54 K HN 0.630 nan 8.250 nan 0.000 0.479 55 L N 2.895 123.740 121.223 -0.630 0.000 2.490 55 L HA 0.013 4.404 4.340 0.085 0.000 0.274 55 L C 0.678 177.301 176.870 -0.412 0.000 1.201 55 L CA 0.018 54.596 54.840 -0.437 0.000 0.869 55 L CB 1.089 42.893 42.059 -0.425 0.000 1.123 55 L HN 0.630 nan 8.230 nan 0.000 0.484 56 S N 3.875 119.407 115.700 -0.280 0.000 2.465 56 S HA 0.250 4.771 4.470 0.085 0.000 0.279 56 S C 0.401 174.870 174.600 -0.218 0.000 1.201 56 S CA -0.516 57.554 58.200 -0.218 0.000 1.053 56 S CB -0.022 63.103 63.200 -0.123 0.000 0.953 56 S HN 0.652 nan 8.310 nan 0.000 0.488 57 R N 2.914 123.258 120.500 -0.260 0.000 3.251 57 R HA -0.114 4.277 4.340 0.085 0.000 0.249 57 R C -2.009 174.070 176.300 -0.370 0.000 0.949 57 R CA 0.662 56.578 56.100 -0.307 0.000 0.645 57 R CB -1.686 28.415 30.300 -0.332 0.000 1.065 57 R HN 0.567 nan 8.270 nan 0.000 0.452 58 P HA -0.156 nan 4.420 nan 0.000 0.222 58 P C 0.267 177.105 177.300 -0.770 0.000 1.147 58 P CA 1.382 64.033 63.100 -0.749 0.000 0.790 58 P CB 0.132 31.091 31.700 -1.234 0.000 0.780 59 F N -0.977 118.889 119.950 -0.139 0.000 2.835 59 F HA 0.357 4.935 4.527 0.085 0.000 0.342 59 F C 2.073 177.806 175.800 -0.112 0.000 1.202 59 F CA -0.770 57.177 58.000 -0.087 0.000 1.240 59 F CB -0.608 38.322 39.000 -0.117 0.000 1.005 59 F HN -0.153 nan 8.300 nan 0.000 0.507 60 Q N 1.047 120.762 119.800 -0.143 0.000 2.172 60 Q HA -0.031 4.360 4.340 0.085 0.000 0.200 60 Q C 0.725 176.678 176.000 -0.077 0.000 0.964 60 Q CA 1.225 56.879 55.803 -0.248 0.000 0.855 60 Q CB 0.416 28.741 28.738 -0.689 0.000 0.918 60 Q HN 0.409 nan 8.270 nan 0.000 0.444 61 S N -2.561 113.180 115.700 0.069 0.000 2.638 61 S HA 0.303 4.823 4.470 0.085 0.000 0.274 61 S C 0.624 175.351 174.600 0.212 0.000 1.157 61 S CA -0.825 57.482 58.200 0.179 0.000 0.826 61 S CB 0.280 63.656 63.200 0.294 0.000 1.139 61 S HN 0.216 nan 8.310 nan 0.000 0.474 62 I N 0.948 121.630 120.570 0.187 0.000 2.208 62 I HA -0.148 4.073 4.170 0.085 0.000 0.245 62 I C 2.086 178.277 176.117 0.124 0.000 1.097 62 I CA 1.461 62.898 61.300 0.228 0.000 1.363 62 I CB -0.363 37.773 38.000 0.226 0.000 1.051 62 I HN 0.617 nan 8.210 nan 0.000 0.413 63 I N -0.206 120.407 120.570 0.072 0.000 2.252 63 I HA -0.307 3.913 4.170 0.085 0.000 0.245 63 I C 2.477 178.536 176.117 -0.098 0.000 1.102 63 I CA 1.509 62.779 61.300 -0.050 0.000 1.385 63 I CB -0.478 37.470 38.000 -0.086 0.000 1.064 63 I HN 0.221 nan 8.210 nan 0.000 0.414 64 H N 0.364 119.405 119.070 -0.049 0.000 2.352 64 H HA -0.139 4.469 4.556 0.087 0.000 0.299 64 H C 2.287 177.564 175.328 -0.086 0.000 1.097 64 H CA 1.752 57.752 56.048 -0.080 0.000 1.311 64 H CB -0.235 29.479 29.762 -0.079 0.000 1.377 64 H HN 0.351 nan 8.280 nan 0.000 0.504 65 A N 0.788 123.698 122.820 0.150 0.000 1.877 65 A HA -0.212 4.159 4.320 0.085 0.000 0.216 65 A C 2.166 179.725 177.584 -0.040 0.000 1.186 65 A CA 1.800 53.977 52.037 0.234 0.000 0.620 65 A CB -0.458 18.795 19.000 0.422 0.000 0.822 65 A HN 0.374 nan 8.150 nan 0.000 0.443 66 K N -0.451 119.666 120.400 -0.472 0.000 2.097 66 K HA -0.161 4.210 4.320 0.085 0.000 0.206 66 K C 2.335 178.737 176.600 -0.330 0.000 1.049 66 K CA 1.447 57.184 56.287 -0.916 0.000 0.933 66 K CB -0.178 31.680 32.500 -1.070 0.000 0.717 66 K HN 0.460 nan 8.250 nan 0.000 0.442 67 R N -0.054 120.326 120.500 -0.199 0.000 2.081 67 R HA -0.105 4.286 4.340 0.085 0.000 0.235 67 R C 1.796 178.048 176.300 -0.080 0.000 1.131 67 R CA 1.988 58.018 56.100 -0.116 0.000 0.960 67 R CB -0.344 29.873 30.300 -0.138 0.000 0.856 67 R HN 0.145 nan 8.270 nan 0.000 0.436 68 T N 0.128 114.642 114.554 -0.067 0.000 2.746 68 T HA -0.199 4.201 4.350 0.085 0.000 0.267 68 T C 1.328 176.049 174.700 0.034 0.000 1.039 68 T CA 1.598 63.663 62.100 -0.057 0.000 1.142 68 T CB -0.440 68.353 68.868 -0.125 0.000 0.866 68 T HN 0.388 nan 8.240 nan 0.000 0.444 69 Y N 1.926 122.200 120.300 -0.043 0.000 2.200 69 Y HA -0.050 4.550 4.550 0.084 0.000 0.290 69 Y C 2.640 178.436 175.900 -0.173 0.000 1.137 69 Y CA 1.378 59.445 58.100 -0.055 0.000 1.163 69 Y CB -0.284 38.147 38.460 -0.047 0.000 0.988 69 Y HN -0.030 nan 8.280 nan 0.000 0.518 70 R N 0.506 120.912 120.500 -0.157 0.000 2.096 70 R HA -0.251 4.140 4.340 0.085 0.000 0.240 70 R C 2.413 178.668 176.300 -0.074 0.000 1.139 70 R CA 2.181 58.249 56.100 -0.052 0.000 0.952 70 R CB -0.453 29.955 30.300 0.181 0.000 0.854 70 R HN 0.590 nan 8.270 nan 0.000 0.436 71 E N -0.229 119.924 120.200 -0.078 0.000 2.106 71 E HA -0.194 4.207 4.350 0.085 0.000 0.192 71 E C 1.903 178.447 176.600 -0.093 0.000 0.984 71 E CA 0.975 57.330 56.400 -0.076 0.000 0.806 71 E CB -0.047 29.602 29.700 -0.086 0.000 0.750 71 E HN 0.285 nan 8.360 nan 0.000 0.458 72 L N 1.353 122.502 121.223 -0.122 0.000 2.056 72 L HA -0.110 4.281 4.340 0.085 0.000 0.207 72 L C 2.275 179.074 176.870 -0.118 0.000 1.078 72 L CA 1.575 56.347 54.840 -0.113 0.000 0.749 72 L CB -0.434 41.577 42.059 -0.081 0.000 0.901 72 L HN 0.025 nan 8.230 nan 0.000 0.433 73 R N -0.413 119.935 120.500 -0.252 0.000 2.091 73 R HA -0.135 4.256 4.340 0.085 0.000 0.238 73 R C 2.292 178.652 176.300 0.099 0.000 1.136 73 R CA 1.708 57.714 56.100 -0.156 0.000 0.959 73 R CB -0.997 29.020 30.300 -0.471 0.000 0.856 73 R HN 0.416 nan 8.270 nan 0.000 0.437 74 L N 0.307 121.548 121.223 0.031 0.000 2.027 74 L HA -0.136 4.255 4.340 0.085 0.000 0.206 74 L C 2.544 179.413 176.870 -0.001 0.000 1.074 74 L CA 1.014 55.821 54.840 -0.054 0.000 0.745 74 L CB -0.391 41.619 42.059 -0.081 0.000 0.898 74 L HN 0.121 nan 8.230 nan 0.000 0.433 75 L N -0.480 120.744 121.223 0.001 0.000 2.083 75 L HA -0.227 4.163 4.340 0.085 0.000 0.209 75 L C 2.589 179.508 176.870 0.082 0.000 1.083 75 L CA 1.313 56.165 54.840 0.020 0.000 0.752 75 L CB -0.328 41.717 42.059 -0.024 0.000 0.899 75 L HN 0.218 nan 8.230 nan 0.000 0.433 76 K N -1.202 119.263 120.400 0.108 0.000 2.148 76 K HA -0.221 4.150 4.320 0.085 0.000 0.204 76 K C 2.022 178.734 176.600 0.188 0.000 1.050 76 K CA 1.186 57.586 56.287 0.189 0.000 0.942 76 K CB -0.142 32.477 32.500 0.198 0.000 0.724 76 K HN 0.275 nan 8.250 nan 0.000 0.446 77 H N -0.174 118.961 119.070 0.107 0.000 2.428 77 H HA 0.061 4.668 4.556 0.085 0.000 0.296 77 H C 0.110 175.530 175.328 0.152 0.000 1.062 77 H CA 0.779 56.900 56.048 0.121 0.000 1.350 77 H CB 0.293 30.086 29.762 0.052 0.000 1.403 77 H HN -0.085 nan 8.280 nan 0.000 0.533 78 M N 1.844 121.556 119.600 0.188 0.000 2.266 78 M HA 0.130 4.661 4.480 0.085 0.000 0.340 78 M C -0.632 175.730 176.300 0.102 0.000 1.486 78 M CA 0.589 56.019 55.300 0.216 0.000 1.209 78 M CB 0.273 32.957 32.600 0.140 0.000 1.714 78 M HN 0.137 nan 8.290 nan 0.000 0.459 79 K N 2.981 123.421 120.400 0.068 0.000 2.687 79 K HA 0.328 4.699 4.320 0.085 0.000 0.197 79 K C -0.892 175.557 176.600 -0.252 0.000 1.049 79 K CA -0.334 55.928 56.287 -0.042 0.000 1.030 79 K CB 1.259 33.767 32.500 0.012 0.000 1.261 79 K HN 0.555 nan 8.250 nan 0.000 0.565 80 H N 0.767 119.569 119.070 -0.447 0.000 3.085 80 H HA 0.095 4.702 4.556 0.086 0.000 0.356 80 H C -0.057 175.092 175.328 -0.298 0.000 1.178 80 H CA -0.291 55.417 56.048 -0.567 0.000 1.214 80 H CB 1.709 30.789 29.762 -1.138 0.000 1.881 80 H HN 0.377 nan 8.280 nan 0.000 0.538 81 E N 2.066 121.943 120.200 -0.537 0.000 2.160 81 E HA -0.167 4.234 4.350 0.085 0.000 0.195 81 E C 0.412 176.946 176.600 -0.110 0.000 0.991 81 E CA 1.655 57.890 56.400 -0.275 0.000 0.810 81 E CB 0.129 29.648 29.700 -0.302 0.000 0.742 81 E HN 0.524 nan 8.360 nan 0.000 0.466 82 N N -0.525 118.229 118.700 0.090 0.000 2.251 82 N HA 0.097 4.887 4.740 0.085 0.000 0.217 82 N C -1.297 174.222 175.510 0.014 0.000 1.124 82 N CA -0.218 52.861 53.050 0.050 0.000 0.843 82 N CB 1.252 39.756 38.487 0.029 0.000 1.024 82 N HN -0.148 nan 8.380 nan 0.000 0.501 83 V N 1.013 120.943 119.914 0.027 0.000 2.709 83 V HA 0.309 4.479 4.120 0.085 0.000 0.308 83 V C -0.146 175.954 176.094 0.010 0.000 1.062 83 V CA -1.153 61.141 62.300 -0.010 0.000 0.901 83 V CB 2.262 34.065 31.823 -0.033 0.000 1.003 83 V HN 0.007 nan 8.190 nan 0.000 0.425 84 I N 3.494 124.077 120.570 0.023 0.000 2.752 84 I HA 0.475 4.696 4.170 0.085 0.000 0.289 84 I C 0.834 176.982 176.117 0.051 0.000 1.197 84 I CA 1.303 62.630 61.300 0.045 0.000 1.432 84 I CB 0.454 38.477 38.000 0.038 0.000 1.359 84 I HN 0.799 nan 8.210 nan 0.000 0.571 85 G N 6.286 115.132 108.800 0.078 0.000 3.013 85 G HA2 0.556 4.567 3.960 0.085 0.000 0.278 85 G HA3 0.556 4.567 3.960 0.085 0.000 0.278 85 G C -1.630 173.307 174.900 0.062 0.000 1.353 85 G CA -0.820 44.325 45.100 0.075 0.000 1.043 85 G HN 0.540 nan 8.290 nan 0.000 0.523 86 L N 0.893 122.166 121.223 0.085 0.000 2.262 86 L HA 0.449 4.839 4.340 0.085 0.000 0.288 86 L C 1.053 178.012 176.870 0.148 0.000 1.035 86 L CA -0.378 54.491 54.840 0.049 0.000 0.820 86 L CB 0.866 42.944 42.059 0.033 0.000 1.204 86 L HN 0.520 nan 8.230 nan 0.000 0.424 87 L N 2.406 123.656 121.223 0.044 0.000 2.131 87 L HA 0.141 4.532 4.340 0.085 0.000 0.206 87 L C 0.045 177.057 176.870 0.236 0.000 1.087 87 L CA 0.739 55.636 54.840 0.095 0.000 0.767 87 L CB -0.030 41.994 42.059 -0.058 0.000 0.917 87 L HN 0.636 nan 8.230 nan 0.000 0.441 88 D N -2.017 118.377 120.400 -0.009 0.000 2.663 88 D HA 0.390 5.081 4.640 0.085 0.000 0.233 88 D C -1.644 174.392 176.300 -0.440 0.000 1.240 88 D CA -0.203 53.735 54.000 -0.103 0.000 0.774 88 D CB 2.629 43.583 40.800 0.257 0.000 1.443 88 D HN -0.279 nan 8.370 nan 0.000 0.441 89 V N 3.408 122.990 119.914 -0.553 0.000 2.733 89 V HA 0.901 5.072 4.120 0.085 0.000 0.306 89 V C -1.654 174.423 176.094 -0.029 0.000 1.084 89 V CA -0.480 61.593 62.300 -0.380 0.000 0.905 89 V CB 1.189 32.718 31.823 -0.491 0.000 1.010 89 V HN 0.523 nan 8.190 nan 0.000 0.424 90 F N 2.658 122.635 119.950 0.045 0.000 2.662 90 F HA 0.915 5.493 4.527 0.086 0.000 0.312 90 F C -0.746 175.246 175.800 0.320 0.000 1.113 90 F CA -0.647 57.457 58.000 0.173 0.000 0.951 90 F CB 1.817 40.923 39.000 0.176 0.000 1.344 90 F HN 0.560 nan 8.300 nan 0.000 0.462 91 T N 1.334 116.281 114.554 0.654 0.000 2.933 91 T HA 0.485 4.886 4.350 0.085 0.000 0.305 91 T C -2.319 172.628 174.700 0.412 0.000 1.092 91 T CA -1.830 60.630 62.100 0.599 0.000 1.008 91 T CB 1.914 71.140 68.868 0.597 0.000 1.102 91 T HN 0.532 nan 8.240 nan 0.000 0.469 92 P HA 0.148 nan 4.420 nan 0.000 0.223 92 P C 0.420 177.596 177.300 -0.207 0.000 1.151 92 P CA 0.191 62.962 63.100 -0.548 0.000 0.787 92 P CB -0.260 31.207 31.700 -0.388 0.000 0.788 93 A N 0.863 123.733 122.820 0.083 0.000 2.567 93 A HA -0.003 4.368 4.320 0.085 0.000 0.240 93 A C 1.199 178.852 177.584 0.116 0.000 1.053 93 A CA 0.126 52.243 52.037 0.134 0.000 0.755 93 A CB -0.163 19.027 19.000 0.316 0.000 0.978 93 A HN 0.101 nan 8.150 nan 0.000 0.507 94 R N 0.938 121.476 120.500 0.063 0.000 2.300 94 R HA 0.132 4.522 4.340 0.085 0.000 0.199 94 R C 0.324 176.680 176.300 0.094 0.000 0.920 94 R CA 0.852 56.998 56.100 0.076 0.000 1.046 94 R CB 0.125 30.446 30.300 0.035 0.000 0.984 94 R HN 0.835 nan 8.270 nan 0.000 0.493 95 S N -1.425 114.297 115.700 0.036 0.000 2.638 95 S HA 0.181 4.701 4.470 0.085 0.000 0.274 95 S C 0.322 174.662 174.600 -0.434 0.000 1.157 95 S CA -0.945 57.206 58.200 -0.081 0.000 0.826 95 S CB 1.183 64.344 63.200 -0.066 0.000 1.139 95 S HN -0.010 nan 8.310 nan 0.000 0.474 96 L N 1.303 122.071 121.223 -0.758 0.000 2.079 96 L HA 0.048 4.439 4.340 0.085 0.000 0.210 96 L C 2.136 178.814 176.870 -0.320 0.000 1.081 96 L CA 2.169 56.480 54.840 -0.882 0.000 0.752 96 L CB -1.261 40.434 42.059 -0.607 0.000 0.896 96 L HN 0.878 nan 8.230 nan 0.000 0.433 97 E N -0.008 120.072 120.200 -0.199 0.000 2.085 97 E HA -0.221 4.179 4.350 0.085 0.000 0.194 97 E C 1.944 178.508 176.600 -0.060 0.000 0.994 97 E CA 1.764 58.101 56.400 -0.105 0.000 0.801 97 E CB -0.211 29.443 29.700 -0.076 0.000 0.743 97 E HN 0.627 nan 8.360 nan 0.000 0.453 98 E N -0.255 119.921 120.200 -0.041 0.000 2.502 98 E HA -0.013 4.387 4.350 0.085 0.000 0.194 98 E C -0.334 176.317 176.600 0.086 0.000 1.062 98 E CA -0.334 56.073 56.400 0.012 0.000 0.867 98 E CB 0.063 29.774 29.700 0.018 0.000 0.888 98 E HN 0.115 nan 8.360 nan 0.000 0.510 99 F N 1.928 121.805 119.950 -0.121 0.000 2.462 99 F HA 0.132 4.710 4.527 0.084 0.000 0.360 99 F C 0.597 176.426 175.800 0.048 0.000 1.134 99 F CA -0.215 57.760 58.000 -0.042 0.000 1.148 99 F CB 0.172 39.064 39.000 -0.181 0.000 1.147 99 F HN -0.161 nan 8.300 nan 0.000 0.550 100 N N 2.899 121.529 118.700 -0.117 0.000 2.419 100 N HA 0.050 4.841 4.740 0.085 0.000 0.216 100 N C -0.826 174.582 175.510 -0.170 0.000 1.118 100 N CA 0.179 53.161 53.050 -0.113 0.000 0.850 100 N CB 0.411 38.873 38.487 -0.043 0.000 1.292 100 N HN 0.468 nan 8.380 nan 0.000 0.467 101 D N 0.328 120.647 120.400 -0.134 0.000 2.575 101 D HA 0.459 5.150 4.640 0.085 0.000 0.236 101 D C -0.740 175.523 176.300 -0.061 0.000 1.075 101 D CA -0.317 53.573 54.000 -0.183 0.000 0.860 101 D CB 3.368 44.113 40.800 -0.092 0.000 1.475 101 D HN -0.334 nan 8.370 nan 0.000 0.474 102 V N 2.231 121.975 119.914 -0.283 0.000 2.577 102 V HA 0.350 4.520 4.120 0.085 0.000 0.303 102 V C -1.265 174.540 176.094 -0.481 0.000 1.042 102 V CA -0.741 61.472 62.300 -0.145 0.000 0.872 102 V CB 1.342 33.085 31.823 -0.133 0.000 0.998 102 V HN 0.406 nan 8.190 nan 0.000 0.423 103 Y N 4.567 124.553 120.300 -0.524 0.000 2.377 103 Y HA 0.731 5.332 4.550 0.085 0.000 0.339 103 Y C -0.063 175.404 175.900 -0.722 0.000 1.011 103 Y CA -0.814 56.812 58.100 -0.789 0.000 1.093 103 Y CB 1.803 39.403 38.460 -1.434 0.000 1.201 103 Y HN 0.423 nan 8.280 nan 0.000 0.455 104 L N 3.851 124.861 121.223 -0.355 0.000 2.346 104 L HA 0.745 5.136 4.340 0.085 0.000 0.276 104 L C -1.010 175.726 176.870 -0.223 0.000 1.006 104 L CA -1.113 53.556 54.840 -0.285 0.000 0.817 104 L CB 1.712 43.643 42.059 -0.212 0.000 1.272 104 L HN 0.300 nan 8.230 nan 0.000 0.421 105 V N 1.346 121.136 119.914 -0.208 0.000 2.448 105 V HA 0.680 4.851 4.120 0.085 0.000 0.295 105 V C 0.081 176.110 176.094 -0.108 0.000 1.025 105 V CA -0.379 61.828 62.300 -0.156 0.000 0.859 105 V CB 1.872 33.589 31.823 -0.177 0.000 0.988 105 V HN 0.941 nan 8.190 nan 0.000 0.431 106 T N 0.197 114.706 114.554 -0.076 0.000 2.865 106 T HA 0.500 4.901 4.350 0.085 0.000 0.294 106 T C -0.408 174.267 174.700 -0.042 0.000 1.119 106 T CA -0.817 61.250 62.100 -0.055 0.000 1.007 106 T CB 1.390 70.257 68.868 -0.002 0.000 1.225 106 T HN 0.547 nan 8.240 nan 0.000 0.515 107 H N 0.597 119.683 119.070 0.028 0.000 3.064 107 H HA 0.104 4.711 4.556 0.084 0.000 0.329 107 H C -0.093 175.255 175.328 0.033 0.000 1.020 107 H CA -0.105 55.963 56.048 0.033 0.000 1.402 107 H CB 0.510 30.287 29.762 0.025 0.000 1.379 107 H HN 0.452 nan 8.280 nan 0.000 0.594 108 L N 5.344 126.672 121.223 0.175 0.000 2.325 108 L HA 0.087 4.478 4.340 0.085 0.000 0.284 108 L C -0.342 176.593 176.870 0.109 0.000 1.089 108 L CA -0.071 54.840 54.840 0.119 0.000 0.836 108 L CB 0.174 42.303 42.059 0.116 0.000 1.184 108 L HN 0.425 nan 8.230 nan 0.000 0.444 109 M N 4.473 124.121 119.600 0.079 0.000 2.144 109 M HA 0.310 4.841 4.480 0.085 0.000 0.356 109 M C 1.178 177.503 176.300 0.041 0.000 1.217 109 M CA -0.216 55.115 55.300 0.051 0.000 1.087 109 M CB 0.748 33.369 32.600 0.035 0.000 1.609 109 M HN 0.691 nan 8.290 nan 0.000 0.467 110 G N 2.059 110.881 108.800 0.037 0.000 2.662 110 G HA2 0.430 4.440 3.960 0.085 0.000 0.212 110 G HA3 0.430 4.440 3.960 0.085 0.000 0.212 110 G C 0.294 175.210 174.900 0.027 0.000 1.141 110 G CA 0.549 45.670 45.100 0.036 0.000 0.797 110 G HN 0.771 nan 8.290 nan 0.000 0.531 111 A N 0.014 122.846 122.820 0.021 0.000 2.609 111 A HA 0.654 5.024 4.320 0.085 0.000 0.291 111 A C -1.642 175.945 177.584 0.005 0.000 1.096 111 A CA -0.321 51.726 52.037 0.017 0.000 0.684 111 A CB 1.553 20.566 19.000 0.023 0.000 1.282 111 A HN 0.199 nan 8.150 nan 0.000 0.412 112 D N -0.953 119.448 120.400 0.001 0.000 2.585 112 D HA 0.514 5.205 4.640 0.085 0.000 0.254 112 D C 0.021 176.312 176.300 -0.015 0.000 1.067 112 D CA -0.570 53.420 54.000 -0.016 0.000 1.090 112 D CB 0.332 41.119 40.800 -0.022 0.000 1.408 112 D HN 0.133 nan 8.370 nan 0.000 0.554 113 L N -0.078 121.122 121.223 -0.037 0.000 2.552 113 L HA 0.208 4.599 4.340 0.085 0.000 0.227 113 L C 0.756 177.618 176.870 -0.013 0.000 1.146 113 L CA 0.405 55.225 54.840 -0.032 0.000 0.858 113 L CB -1.793 40.225 42.059 -0.069 0.000 0.969 113 L HN 0.402 nan 8.230 nan 0.000 0.451 122 L N 1.346 122.616 121.223 0.079 0.000 2.387 122 L HA 0.425 4.816 4.340 0.085 0.000 0.266 122 L C 0.872 177.808 176.870 0.111 0.000 1.059 122 L CA -0.904 54.007 54.840 0.118 0.000 0.801 122 L CB 1.608 43.772 42.059 0.176 0.000 1.223 122 L HN 0.945 nan 8.230 nan 0.000 0.456 123 T N -3.670 110.960 114.554 0.127 0.000 2.813 123 T HA 0.005 4.406 4.350 0.085 0.000 0.297 123 T C 0.610 175.398 174.700 0.147 0.000 1.036 123 T CA -0.426 61.742 62.100 0.112 0.000 1.044 123 T CB 1.213 70.135 68.868 0.090 0.000 0.993 123 T HN 0.703 nan 8.240 nan 0.000 0.535 124 D N 0.189 120.666 120.400 0.128 0.000 2.144 124 D HA -0.124 4.567 4.640 0.085 0.000 0.199 124 D C 1.500 177.890 176.300 0.151 0.000 0.984 124 D CA 1.169 55.264 54.000 0.159 0.000 0.834 124 D CB -0.172 40.719 40.800 0.151 0.000 0.955 124 D HN 0.595 nan 8.370 nan 0.000 0.465 125 D N -0.973 119.505 120.400 0.130 0.000 2.149 125 D HA -0.191 4.499 4.640 0.085 0.000 0.198 125 D C 1.734 178.181 176.300 0.245 0.000 0.990 125 D CA 1.022 55.110 54.000 0.147 0.000 0.839 125 D CB -0.325 40.544 40.800 0.114 0.000 0.948 125 D HN 0.394 nan 8.370 nan 0.000 0.460 126 H N 0.168 119.313 119.070 0.126 0.000 2.395 126 H HA 0.027 4.634 4.556 0.085 0.000 0.299 126 H C 2.063 177.491 175.328 0.166 0.000 1.070 126 H CA 0.671 56.813 56.048 0.157 0.000 1.356 126 H CB -0.193 29.638 29.762 0.115 0.000 1.401 126 H HN -0.111 nan 8.280 nan 0.000 0.524 127 V N 0.587 120.596 119.914 0.160 0.000 2.343 127 V HA -0.281 3.890 4.120 0.085 0.000 0.247 127 V C 2.292 178.493 176.094 0.178 0.000 1.051 127 V CA 2.029 64.403 62.300 0.123 0.000 1.036 127 V CB -0.485 31.444 31.823 0.176 0.000 0.654 127 V HN 0.489 nan 8.190 nan 0.000 0.451 128 Q N -1.186 118.704 119.800 0.151 0.000 2.077 128 Q HA -0.256 4.135 4.340 0.085 0.000 0.206 128 Q C 2.171 178.309 176.000 0.229 0.000 0.989 128 Q CA 2.283 58.145 55.803 0.099 0.000 0.853 128 Q CB -0.294 28.424 28.738 -0.035 0.000 0.907 128 Q HN 0.654 nan 8.270 nan 0.000 0.418 129 F N 0.830 120.687 119.950 -0.155 0.000 2.146 129 F HA -0.123 4.456 4.527 0.086 0.000 0.298 129 F C 1.723 177.345 175.800 -0.297 0.000 1.096 129 F CA 1.125 58.809 58.000 -0.526 0.000 1.275 129 F CB -0.239 38.511 39.000 -0.417 0.000 1.008 129 F HN -0.030 nan 8.300 nan 0.000 0.480 130 L N -0.320 120.701 121.223 -0.336 0.000 2.027 130 L HA -0.234 4.157 4.340 0.085 0.000 0.206 130 L C 2.449 179.169 176.870 -0.250 0.000 1.074 130 L CA 0.825 55.428 54.840 -0.394 0.000 0.745 130 L CB -0.699 41.169 42.059 -0.318 0.000 0.898 130 L HN 0.107 nan 8.230 nan 0.000 0.433 131 I N -0.926 119.608 120.570 -0.059 0.000 2.315 131 I HA -0.303 3.918 4.170 0.085 0.000 0.248 131 I C 2.490 178.482 176.117 -0.208 0.000 1.117 131 I CA 1.438 62.738 61.300 0.000 0.000 1.404 131 I CB -1.216 36.953 38.000 0.282 0.000 1.071 131 I HN 0.265 nan 8.210 nan 0.000 0.419 132 Y N 2.245 122.292 120.300 -0.420 0.000 2.128 132 Y HA -0.294 4.307 4.550 0.085 0.000 0.284 132 Y C 2.728 178.342 175.900 -0.476 0.000 1.154 132 Y CA 1.979 59.631 58.100 -0.746 0.000 1.149 132 Y CB -0.325 37.820 38.460 -0.524 0.000 0.976 132 Y HN 0.229 nan 8.280 nan 0.000 0.505 133 Q N -0.105 119.413 119.800 -0.470 0.000 2.079 133 Q HA -0.160 4.230 4.340 0.085 0.000 0.200 133 Q C 2.362 178.127 176.000 -0.391 0.000 0.974 133 Q CA 2.017 57.551 55.803 -0.448 0.000 0.840 133 Q CB -0.187 28.271 28.738 -0.466 0.000 0.898 133 Q HN 0.576 nan 8.270 nan 0.000 0.430 134 I N 0.676 121.041 120.570 -0.342 0.000 2.163 134 I HA -0.319 3.901 4.170 0.085 0.000 0.243 134 I C 2.192 178.124 176.117 -0.309 0.000 1.085 134 I CA 1.210 62.342 61.300 -0.279 0.000 1.347 134 I CB -0.318 37.549 38.000 -0.221 0.000 1.044 134 I HN 0.199 nan 8.210 nan 0.000 0.408 135 L N 0.145 121.149 121.223 -0.365 0.000 2.131 135 L HA -0.203 4.187 4.340 0.085 0.000 0.210 135 L C 2.763 179.405 176.870 -0.380 0.000 1.092 135 L CA 1.213 55.842 54.840 -0.353 0.000 0.759 135 L CB -0.550 41.280 42.059 -0.382 0.000 0.903 135 L HN 0.219 nan 8.230 nan 0.000 0.435 136 R N 0.205 120.406 120.500 -0.498 0.000 2.066 136 R HA -0.126 4.264 4.340 0.085 0.000 0.232 136 R C 2.299 178.414 176.300 -0.308 0.000 1.131 136 R CA 1.476 57.347 56.100 -0.382 0.000 0.955 136 R CB -0.484 29.540 30.300 -0.460 0.000 0.851 136 R HN 0.358 nan 8.270 nan 0.000 0.432 137 G N 0.764 109.365 108.800 -0.331 0.000 2.422 137 G HA2 -0.216 3.795 3.960 0.085 0.000 0.218 137 G HA3 -0.216 3.795 3.960 0.085 0.000 0.218 137 G C 1.438 176.127 174.900 -0.353 0.000 1.146 137 G CA 0.460 45.290 45.100 -0.450 0.000 0.769 137 G HN 0.232 nan 8.290 nan 0.000 0.547 138 L N 0.134 121.155 121.223 -0.336 0.000 2.141 138 L HA -0.005 4.386 4.340 0.085 0.000 0.209 138 L C 2.834 179.434 176.870 -0.451 0.000 1.094 138 L CA 1.293 55.858 54.840 -0.458 0.000 0.763 138 L CB -0.268 41.504 42.059 -0.479 0.000 0.908 138 L HN 0.282 nan 8.230 nan 0.000 0.437 139 K N -0.166 120.077 120.400 -0.263 0.000 2.063 139 K HA -0.278 4.092 4.320 0.085 0.000 0.208 139 K C 2.255 178.811 176.600 -0.074 0.000 1.048 139 K CA 1.771 57.988 56.287 -0.116 0.000 0.928 139 K CB -0.331 32.134 32.500 -0.058 0.000 0.713 139 K HN 0.159 nan 8.250 nan 0.000 0.442 140 Y N 1.529 121.666 120.300 -0.271 0.000 2.089 140 Y HA -0.236 4.365 4.550 0.084 0.000 0.282 140 Y C 1.986 177.808 175.900 -0.131 0.000 1.139 140 Y CA 2.065 60.026 58.100 -0.231 0.000 1.123 140 Y CB -0.314 37.825 38.460 -0.536 0.000 0.980 140 Y HN 0.005 nan 8.280 nan 0.000 0.493 141 I N -0.075 120.464 120.570 -0.051 0.000 2.113 141 I HA -0.462 3.758 4.170 0.085 0.000 0.242 141 I C 2.349 178.467 176.117 0.001 0.000 1.064 141 I CA 2.232 63.501 61.300 -0.051 0.000 1.320 141 I CB -0.732 37.256 38.000 -0.021 0.000 1.028 141 I HN 0.400 nan 8.210 nan 0.000 0.406 142 H N -0.314 118.720 119.070 -0.061 0.000 2.421 142 H HA -0.135 4.472 4.556 0.085 0.000 0.298 142 H C 2.507 177.802 175.328 -0.056 0.000 1.087 142 H CA 1.163 57.187 56.048 -0.040 0.000 1.330 142 H CB -0.004 29.748 29.762 -0.018 0.000 1.388 142 H HN 0.429 nan 8.280 nan 0.000 0.526 143 S N 0.708 116.429 115.700 0.035 0.000 2.447 143 S HA -0.053 4.468 4.470 0.085 0.000 0.233 143 S C 2.092 176.665 174.600 -0.044 0.000 1.006 143 S CA 0.618 58.807 58.200 -0.019 0.000 0.957 143 S CB -0.025 63.140 63.200 -0.059 0.000 0.773 143 S HN 0.408 nan 8.310 nan 0.000 0.507 144 A N 0.819 123.588 122.820 -0.086 0.000 2.238 144 A HA 0.259 4.630 4.320 0.085 0.000 0.208 144 A C 0.853 178.446 177.584 0.015 0.000 1.177 144 A CA 0.595 52.605 52.037 -0.045 0.000 0.804 144 A CB -0.688 18.240 19.000 -0.121 0.000 0.823 144 A HN 0.498 nan 8.150 nan 0.000 0.482 145 D N -1.273 119.142 120.400 0.025 0.000 2.746 145 D HA -0.146 4.545 4.640 0.085 0.000 0.236 145 D C -0.478 175.850 176.300 0.046 0.000 1.129 145 D CA 0.770 54.790 54.000 0.034 0.000 0.691 145 D CB -1.669 39.153 40.800 0.037 0.000 1.077 145 D HN 0.508 nan 8.370 nan 0.000 0.432 146 I N 0.642 121.241 120.570 0.048 0.000 2.493 146 I HA 0.428 4.649 4.170 0.085 0.000 0.298 146 I C 0.677 176.865 176.117 0.117 0.000 0.998 146 I CA -0.947 60.382 61.300 0.047 0.000 1.137 146 I CB 1.675 39.653 38.000 -0.036 0.000 1.310 146 I HN -0.062 nan 8.210 nan 0.000 0.445 147 I N 4.980 125.605 120.570 0.091 0.000 2.406 147 I HA 0.191 4.412 4.170 0.085 0.000 0.290 147 I C 1.044 177.247 176.117 0.143 0.000 0.999 147 I CA -0.564 60.815 61.300 0.131 0.000 1.124 147 I CB 1.631 39.675 38.000 0.073 0.000 1.289 147 I HN 0.702 nan 8.210 nan 0.000 0.441 148 H N 6.737 125.871 119.070 0.107 0.000 2.276 148 H HA -0.033 4.573 4.556 0.082 0.000 0.301 148 H C 1.431 176.778 175.328 0.032 0.000 1.073 148 H CA 2.163 58.241 56.048 0.050 0.000 1.311 148 H CB 0.420 30.202 29.762 0.034 0.000 1.379 148 H HN 0.665 nan 8.280 nan 0.000 0.494 149 R N -0.708 119.957 120.500 0.275 0.000 3.653 149 R HA -0.175 4.215 4.340 0.085 0.000 0.485 149 R C -0.573 175.830 176.300 0.172 0.000 0.840 149 R CA 1.284 57.466 56.100 0.136 0.000 1.409 149 R CB -1.251 29.077 30.300 0.047 0.000 2.089 149 R HN 0.409 nan 8.270 nan 0.000 0.482 150 D N 0.157 120.789 120.400 0.388 0.000 2.940 150 D HA 0.244 4.934 4.640 0.085 0.000 0.366 150 D C -0.540 175.830 176.300 0.116 0.000 1.446 150 D CA -0.195 53.951 54.000 0.243 0.000 0.780 150 D CB 0.336 41.250 40.800 0.190 0.000 1.206 150 D HN 0.149 nan 8.370 nan 0.000 0.454 151 L N 1.717 122.861 121.223 -0.132 0.000 2.455 151 L HA 0.248 4.639 4.340 0.085 0.000 0.272 151 L C 0.615 177.377 176.870 -0.180 0.000 1.174 151 L CA 0.598 55.228 54.840 -0.351 0.000 0.869 151 L CB 0.375 42.231 42.059 -0.338 0.000 1.130 151 L HN 0.135 nan 8.230 nan 0.000 0.474 152 K N 1.966 122.194 120.400 -0.287 0.000 2.658 152 K HA 0.368 4.739 4.320 0.085 0.000 0.293 152 K C -2.810 173.529 176.600 -0.435 0.000 1.026 152 K CA -1.462 54.513 56.287 -0.520 0.000 0.871 152 K CB 1.086 33.354 32.500 -0.387 0.000 1.524 152 K HN -0.080 nan 8.250 nan 0.000 0.400 153 P HA -0.237 nan 4.420 nan 0.000 0.216 153 P C 1.252 178.456 177.300 -0.160 0.000 1.150 153 P CA 1.974 64.908 63.100 -0.275 0.000 0.843 153 P CB 0.057 31.633 31.700 -0.207 0.000 0.787 154 S N -2.209 113.409 115.700 -0.135 0.000 2.481 154 S HA -0.014 4.507 4.470 0.085 0.000 0.231 154 S C 1.514 176.078 174.600 -0.060 0.000 0.996 154 S CA 0.643 58.800 58.200 -0.071 0.000 0.942 154 S CB -0.965 62.206 63.200 -0.048 0.000 0.768 154 S HN 0.025 nan 8.310 nan 0.000 0.520 155 N N 1.216 119.865 118.700 -0.085 0.000 2.276 155 N HA 0.360 5.150 4.740 0.085 0.000 0.212 155 N C -0.946 174.514 175.510 -0.082 0.000 1.127 155 N CA 0.138 53.156 53.050 -0.053 0.000 0.834 155 N CB 0.206 38.672 38.487 -0.034 0.000 1.014 155 N HN 0.492 nan 8.380 nan 0.000 0.491 156 L N 0.562 121.726 121.223 -0.098 0.000 2.377 156 L HA 0.608 4.999 4.340 0.085 0.000 0.270 156 L C -0.376 176.448 176.870 -0.076 0.000 0.991 156 L CA -0.796 53.981 54.840 -0.105 0.000 0.851 156 L CB 1.750 43.724 42.059 -0.141 0.000 1.218 156 L HN -0.147 nan 8.230 nan 0.000 0.420 157 A N 3.445 126.228 122.820 -0.062 0.000 2.312 157 A HA 0.906 5.276 4.320 0.085 0.000 0.328 157 A C -0.381 177.171 177.584 -0.053 0.000 1.158 157 A CA -0.542 51.471 52.037 -0.040 0.000 0.821 157 A CB 1.546 20.534 19.000 -0.020 0.000 1.170 157 A HN 0.518 nan 8.150 nan 0.000 0.490 158 V N 0.543 120.437 119.914 -0.034 0.000 2.925 158 V HA 0.696 4.866 4.120 0.085 0.000 0.311 158 V C -0.471 175.621 176.094 -0.003 0.000 1.104 158 V CA -1.035 61.247 62.300 -0.031 0.000 0.954 158 V CB 1.548 33.359 31.823 -0.020 0.000 1.022 158 V HN 1.071 nan 8.190 nan 0.000 0.427 159 N N 1.649 120.349 118.700 0.000 0.000 2.593 159 N HA 0.356 5.146 4.740 0.085 0.000 0.304 159 N C 0.437 175.974 175.510 0.045 0.000 1.296 159 N CA -0.342 52.719 53.050 0.018 0.000 0.950 159 N CB 0.404 38.893 38.487 0.004 0.000 1.127 159 N HN 0.676 nan 8.380 nan 0.000 0.587 160 E N -1.373 118.854 120.200 0.045 0.000 2.427 160 E HA 0.008 4.409 4.350 0.085 0.000 0.196 160 E C -0.210 176.429 176.600 0.066 0.000 1.028 160 E CA 0.669 57.099 56.400 0.051 0.000 0.864 160 E CB -0.067 29.657 29.700 0.039 0.000 0.813 160 E HN 0.467 nan 8.360 nan 0.000 0.514 161 D N -0.815 119.630 120.400 0.076 0.000 2.342 161 D HA 0.063 4.754 4.640 0.085 0.000 0.221 161 D C -0.018 176.401 176.300 0.197 0.000 1.101 161 D CA 0.109 54.172 54.000 0.105 0.000 0.837 161 D CB 0.167 41.016 40.800 0.081 0.000 0.938 161 D HN 0.125 nan 8.370 nan 0.000 0.508 162 C N 1.211 120.626 119.300 0.192 0.000 4.358 162 C HA -0.181 4.330 4.460 0.085 0.000 0.287 162 C C 0.601 175.669 174.990 0.130 0.000 1.414 162 C CA -0.229 58.940 59.018 0.251 0.000 1.949 162 C CB -2.784 25.276 27.740 0.534 0.000 1.274 162 C HN 0.378 nan 8.230 nan 0.000 0.793 163 E N 0.102 120.345 120.200 0.072 0.000 2.290 163 E HA 0.494 4.895 4.350 0.085 0.000 0.277 163 E C -0.030 176.502 176.600 -0.113 0.000 1.035 163 E CA -0.031 56.341 56.400 -0.046 0.000 0.873 163 E CB 0.889 30.584 29.700 -0.009 0.000 1.029 163 E HN 0.604 nan 8.360 nan 0.000 0.419 164 L N 3.180 124.288 121.223 -0.192 0.000 2.334 164 L HA 0.473 4.864 4.340 0.085 0.000 0.276 164 L C -1.088 175.695 176.870 -0.144 0.000 1.014 164 L CA -0.598 54.134 54.840 -0.179 0.000 0.815 164 L CB 0.910 42.816 42.059 -0.254 0.000 1.268 164 L HN 0.394 nan 8.230 nan 0.000 0.428 165 K N 5.846 126.182 120.400 -0.106 0.000 2.443 165 K HA 0.478 4.848 4.320 0.085 0.000 0.252 165 K C -1.142 175.417 176.600 -0.068 0.000 0.933 165 K CA -0.676 55.566 56.287 -0.076 0.000 0.792 165 K CB 2.483 34.956 32.500 -0.045 0.000 1.185 165 K HN 0.539 nan 8.250 nan 0.000 0.425 166 I N 4.511 125.042 120.570 -0.066 0.000 2.533 166 I HA 0.064 4.284 4.170 0.085 0.000 0.284 166 I C 0.040 176.169 176.117 0.020 0.000 1.109 166 I CA -0.092 61.181 61.300 -0.046 0.000 1.412 166 I CB 0.160 38.130 38.000 -0.050 0.000 1.396 166 I HN 0.289 nan 8.210 nan 0.000 0.543 167 L N 5.474 126.725 121.223 0.047 0.000 2.334 167 L HA 0.554 4.945 4.340 0.085 0.000 0.270 167 L C -0.261 176.703 176.870 0.156 0.000 1.018 167 L CA -0.944 53.937 54.840 0.069 0.000 0.811 167 L CB 0.941 43.021 42.059 0.035 0.000 1.271 167 L HN 0.614 nan 8.230 nan 0.000 0.443 185 T N 1.287 115.749 114.554 -0.152 0.000 2.901 185 T HA 0.326 4.726 4.350 0.085 0.000 0.301 185 T C 1.330 175.959 174.700 -0.118 0.000 1.012 185 T CA 0.511 62.432 62.100 -0.298 0.000 1.135 185 T CB 0.551 69.081 68.868 -0.564 0.000 0.936 185 T HN 0.515 nan 8.240 nan 0.000 0.539 186 R N 1.946 122.358 120.500 -0.147 0.000 2.334 186 R HA 0.194 4.585 4.340 0.085 0.000 0.216 186 R C 1.213 177.581 176.300 0.113 0.000 0.905 186 R CA -0.045 56.053 56.100 -0.003 0.000 1.064 186 R CB -0.071 30.210 30.300 -0.032 0.000 1.046 186 R HN 0.534 nan 8.270 nan 0.000 0.508 187 W N 0.163 121.420 121.300 -0.072 0.000 2.421 187 W HA -0.035 4.671 4.660 0.076 0.000 0.270 187 W C 0.369 176.647 176.519 -0.402 0.000 1.233 187 W CA 0.415 57.590 57.345 -0.284 0.000 1.226 187 W CB -0.447 28.694 29.460 -0.532 0.000 1.121 187 W HN 0.200 nan 8.180 nan 0.000 0.579 188 Y N -0.964 119.554 120.300 0.363 0.000 2.467 188 Y HA 0.282 4.883 4.550 0.085 0.000 0.250 188 Y C 1.103 177.204 175.900 0.336 0.000 1.155 188 Y CA -0.544 57.744 58.100 0.314 0.000 1.249 188 Y CB -0.286 38.287 38.460 0.189 0.000 1.146 188 Y HN -0.391 nan 8.280 nan 0.000 0.524 189 R N 1.383 122.075 120.500 0.320 0.000 2.308 189 R HA 0.558 4.948 4.340 0.085 0.000 0.305 189 R C 0.233 176.536 176.300 0.004 0.000 1.053 189 R CA -0.414 55.779 56.100 0.155 0.000 0.957 189 R CB 0.896 31.215 30.300 0.032 0.000 1.022 189 R HN 0.185 nan 8.270 nan 0.000 0.461 190 A N 5.379 128.078 122.820 -0.201 0.000 2.483 190 A HA 0.131 4.502 4.320 0.085 0.000 0.238 190 A C -1.336 175.858 177.584 -0.651 0.000 1.070 190 A CA -1.102 50.444 52.037 -0.817 0.000 0.770 190 A CB 0.042 18.727 19.000 -0.526 0.000 1.008 190 A HN 0.566 nan 8.150 nan 0.000 0.497 191 P HA -0.219 nan 4.420 nan 0.000 0.216 191 P C 1.073 178.249 177.300 -0.206 0.000 1.150 191 P CA 1.617 64.434 63.100 -0.472 0.000 0.837 191 P CB 0.023 31.410 31.700 -0.522 0.000 0.786 192 E N 0.599 120.672 120.200 -0.211 0.000 2.204 192 E HA -0.142 4.258 4.350 0.085 0.000 0.195 192 E C 2.106 178.850 176.600 0.240 0.000 0.990 192 E CA 0.951 57.394 56.400 0.071 0.000 0.821 192 E CB -1.167 28.406 29.700 -0.212 0.000 0.750 192 E HN 0.315 nan 8.360 nan 0.000 0.477 193 I N 0.690 121.215 120.570 -0.074 0.000 2.286 193 I HA -0.195 4.025 4.170 0.085 0.000 0.245 193 I C 2.535 178.684 176.117 0.053 0.000 1.104 193 I CA 0.833 62.047 61.300 -0.145 0.000 1.397 193 I CB -0.269 37.504 38.000 -0.379 0.000 1.072 193 I HN 0.020 nan 8.210 nan 0.000 0.417 194 M N 0.108 119.703 119.600 -0.007 0.000 2.358 194 M HA -0.118 4.412 4.480 0.085 0.000 0.264 194 M C 1.931 178.374 176.300 0.237 0.000 1.064 194 M CA 1.586 56.908 55.300 0.037 0.000 1.093 194 M CB -0.830 31.652 32.600 -0.196 0.000 1.401 194 M HN 0.276 nan 8.290 nan 0.000 0.440 195 L N -0.696 120.644 121.223 0.195 0.000 2.667 195 L HA 0.165 4.555 4.340 0.085 0.000 0.232 195 L C 0.702 177.685 176.870 0.189 0.000 1.138 195 L CA -0.132 54.824 54.840 0.193 0.000 0.921 195 L CB -0.410 41.788 42.059 0.231 0.000 1.180 195 L HN 0.466 nan 8.230 nan 0.000 0.487 196 N N -0.142 118.707 118.700 0.249 0.000 2.721 196 N HA -0.270 4.521 4.740 0.085 0.000 0.249 196 N C 1.145 176.783 175.510 0.214 0.000 1.072 196 N CA 0.166 53.355 53.050 0.231 0.000 0.710 196 N CB -0.482 38.061 38.487 0.094 0.000 0.993 196 N HN 0.563 nan 8.380 nan 0.000 0.547 197 W N 0.338 121.726 121.300 0.146 0.000 2.342 197 W HA -0.143 4.550 4.660 0.055 0.000 0.297 197 W C 1.256 177.667 176.519 -0.179 0.000 1.213 197 W CA 1.812 59.170 57.345 0.021 0.000 1.251 197 W CB -0.179 29.343 29.460 0.103 0.000 1.136 197 W HN 0.395 nan 8.180 nan 0.000 0.526 198 M N -2.213 117.248 119.600 -0.231 0.000 7.319 198 M HA -0.340 4.191 4.480 0.085 0.000 0.181 198 M C 0.398 176.408 176.300 -0.484 0.000 0.480 198 M CA 1.872 56.756 55.300 -0.694 0.000 1.311 198 M CB -1.723 30.718 32.600 -0.265 0.000 0.421 198 M HN 0.435 nan 8.290 nan 0.000 0.200 199 H N -1.994 116.824 119.070 -0.420 0.000 2.692 199 H HA -0.189 4.414 4.556 0.079 0.000 0.316 199 H C -0.927 174.272 175.328 -0.216 0.000 1.176 199 H CA 0.690 56.618 56.048 -0.200 0.000 1.142 199 H CB -0.925 28.825 29.762 -0.020 0.000 1.475 199 H HN 0.395 nan 8.280 nan 0.000 0.423 200 Y N 0.857 121.224 120.300 0.111 0.000 2.497 200 Y HA 0.001 4.584 4.550 0.056 0.000 0.334 200 Y C 1.441 177.334 175.900 -0.011 0.000 1.199 200 Y CA 0.033 58.141 58.100 0.013 0.000 1.425 200 Y CB 0.386 38.851 38.460 0.009 0.000 1.291 200 Y HN 0.430 nan 8.280 nan 0.000 0.562 201 N N 1.740 120.506 118.700 0.110 0.000 2.485 201 N HA 0.078 4.869 4.740 0.085 0.000 0.280 201 N C 0.142 175.634 175.510 -0.030 0.000 1.205 201 N CA -0.555 52.505 53.050 0.017 0.000 0.959 201 N CB 1.108 39.577 38.487 -0.030 0.000 1.206 201 N HN 0.761 nan 8.380 nan 0.000 0.545 202 Q N -0.662 119.049 119.800 -0.148 0.000 2.234 202 Q HA -0.120 4.270 4.340 0.085 0.000 0.206 202 Q C 1.304 177.189 176.000 -0.192 0.000 0.980 202 Q CA 2.162 57.731 55.803 -0.389 0.000 0.869 202 Q CB -0.352 27.897 28.738 -0.815 0.000 0.912 202 Q HN 0.887 nan 8.270 nan 0.000 0.436 203 T N -1.742 112.779 114.554 -0.055 0.000 3.163 203 T HA -0.027 4.374 4.350 0.085 0.000 0.260 203 T C 1.864 176.628 174.700 0.106 0.000 1.156 203 T CA 0.727 62.864 62.100 0.062 0.000 1.072 203 T CB -0.538 68.366 68.868 0.060 0.000 0.937 203 T HN 0.260 nan 8.240 nan 0.000 0.528 204 V N 0.133 120.081 119.914 0.057 0.000 2.469 204 V HA -0.185 3.986 4.120 0.085 0.000 0.251 204 V C 2.031 178.220 176.094 0.158 0.000 1.064 204 V CA 2.015 64.352 62.300 0.062 0.000 1.066 204 V CB -0.753 31.034 31.823 -0.059 0.000 0.667 204 V HN 0.278 nan 8.190 nan 0.000 0.461 205 D N 0.416 120.920 120.400 0.172 0.000 2.183 205 D HA -0.014 4.677 4.640 0.085 0.000 0.203 205 D C 2.217 178.621 176.300 0.173 0.000 0.969 205 D CA 1.259 55.372 54.000 0.189 0.000 0.842 205 D CB -0.087 40.880 40.800 0.278 0.000 0.957 205 D HN 0.426 nan 8.370 nan 0.000 0.484 206 I N 0.550 121.239 120.570 0.199 0.000 2.286 206 I HA -0.214 4.006 4.170 0.085 0.000 0.248 206 I C 2.366 178.587 176.117 0.174 0.000 1.115 206 I CA 0.697 62.090 61.300 0.154 0.000 1.392 206 I CB -1.015 37.074 38.000 0.149 0.000 1.065 206 I HN 0.278 nan 8.210 nan 0.000 0.418 207 W N 2.223 123.560 121.300 0.063 0.000 2.335 207 W HA -0.264 4.465 4.660 0.116 0.000 0.311 207 W C 2.541 179.129 176.519 0.115 0.000 1.213 207 W CA 2.049 59.446 57.345 0.086 0.000 1.274 207 W CB -0.308 29.189 29.460 0.062 0.000 1.148 207 W HN 0.116 nan 8.180 nan 0.000 0.498 208 S N 0.823 116.722 115.700 0.332 0.000 2.370 208 S HA -0.206 4.315 4.470 0.085 0.000 0.226 208 S C 1.820 176.476 174.600 0.094 0.000 1.033 208 S CA 1.762 60.111 58.200 0.248 0.000 1.011 208 S CB -0.878 62.447 63.200 0.207 0.000 0.852 208 S HN 0.155 nan 8.310 nan 0.000 0.457 209 V N 1.778 121.711 119.914 0.032 0.000 2.343 209 V HA -0.139 4.032 4.120 0.085 0.000 0.247 209 V C 2.641 178.702 176.094 -0.055 0.000 1.051 209 V CA 1.880 64.166 62.300 -0.023 0.000 1.036 209 V CB -1.536 30.272 31.823 -0.026 0.000 0.654 209 V HN 0.594 nan 8.190 nan 0.000 0.451 210 G N -1.069 107.668 108.800 -0.105 0.000 2.446 210 G HA2 -0.279 3.732 3.960 0.085 0.000 0.217 210 G HA3 -0.279 3.732 3.960 0.085 0.000 0.217 210 G C 1.754 176.523 174.900 -0.218 0.000 1.168 210 G CA 1.359 46.343 45.100 -0.194 0.000 0.771 210 G HN 0.535 nan 8.290 nan 0.000 0.551 211 C N 0.281 119.465 119.300 -0.193 0.000 2.413 211 C HA 0.015 4.526 4.460 0.085 0.000 0.276 211 C C 2.849 177.879 174.990 0.067 0.000 1.248 211 C CA 0.571 59.542 59.018 -0.079 0.000 1.742 211 C CB -1.007 26.800 27.740 0.113 0.000 2.017 211 C HN 0.474 nan 8.230 nan 0.000 0.481 212 I N 0.177 120.819 120.570 0.119 0.000 2.202 212 I HA -0.270 3.951 4.170 0.085 0.000 0.242 212 I C 2.670 178.781 176.117 -0.010 0.000 1.091 212 I CA 1.650 62.995 61.300 0.074 0.000 1.368 212 I CB -0.467 37.510 38.000 -0.039 0.000 1.058 212 I HN 0.352 nan 8.210 nan 0.000 0.410 213 M N 0.721 120.285 119.600 -0.059 0.000 2.082 213 M HA -0.286 4.245 4.480 0.085 0.000 0.258 213 M C 2.430 178.632 176.300 -0.163 0.000 1.069 213 M CA 2.396 57.640 55.300 -0.094 0.000 1.102 213 M CB -0.172 32.357 32.600 -0.118 0.000 1.336 213 M HN 0.304 nan 8.290 nan 0.000 0.404 214 A N -0.176 122.501 122.820 -0.238 0.000 1.883 214 A HA -0.273 4.098 4.320 0.085 0.000 0.217 214 A C 1.936 179.442 177.584 -0.131 0.000 1.186 214 A CA 2.199 54.046 52.037 -0.316 0.000 0.624 214 A CB -1.005 17.809 19.000 -0.310 0.000 0.822 214 A HN 0.735 nan 8.150 nan 0.000 0.444 215 E N -0.216 119.943 120.200 -0.069 0.000 2.072 215 E HA -0.140 4.260 4.350 0.085 0.000 0.191 215 E C 1.942 178.545 176.600 0.004 0.000 0.985 215 E CA 0.997 57.390 56.400 -0.012 0.000 0.801 215 E CB -0.217 29.524 29.700 0.068 0.000 0.750 215 E HN 0.631 nan 8.360 nan 0.000 0.452 216 L N 0.500 121.723 121.223 -0.000 0.000 2.046 216 L HA -0.199 4.191 4.340 0.085 0.000 0.208 216 L C 2.551 179.434 176.870 0.021 0.000 1.077 216 L CA 0.882 55.732 54.840 0.017 0.000 0.747 216 L CB -0.348 41.719 42.059 0.013 0.000 0.896 216 L HN 0.273 nan 8.230 nan 0.000 0.432 217 L N -0.664 120.553 121.223 -0.011 0.000 2.109 217 L HA -0.137 4.254 4.340 0.085 0.000 0.207 217 L C 2.614 179.496 176.870 0.019 0.000 1.086 217 L CA 1.757 56.596 54.840 -0.003 0.000 0.760 217 L CB -0.555 41.462 42.059 -0.070 0.000 0.910 217 L HN 0.450 nan 8.230 nan 0.000 0.437 218 T N -4.990 109.575 114.554 0.017 0.000 3.015 218 T HA 0.206 4.607 4.350 0.085 0.000 0.250 218 T C 1.501 176.209 174.700 0.012 0.000 1.057 218 T CA 0.496 62.615 62.100 0.030 0.000 1.066 218 T CB 0.629 69.525 68.868 0.045 0.000 0.959 218 T HN 0.376 nan 8.240 nan 0.000 0.488 219 G N 1.738 110.545 108.800 0.012 0.000 2.155 219 G HA2 -0.250 3.761 3.960 0.085 0.000 0.257 219 G HA3 -0.250 3.761 3.960 0.085 0.000 0.257 219 G C 0.028 174.926 174.900 -0.004 0.000 0.983 219 G CA 0.114 45.222 45.100 0.013 0.000 0.676 219 G HN 0.739 nan 8.290 nan 0.000 0.528 220 R N -0.267 120.217 120.500 -0.027 0.000 2.686 220 R HA 0.516 4.907 4.340 0.085 0.000 0.283 220 R C -0.230 176.006 176.300 -0.106 0.000 0.978 220 R CA -0.634 55.424 56.100 -0.069 0.000 0.897 220 R CB 1.268 31.513 30.300 -0.091 0.000 1.192 220 R HN 0.117 nan 8.270 nan 0.000 0.457 221 T N 3.115 117.569 114.554 -0.166 0.000 2.908 221 T HA -0.036 4.364 4.350 0.085 0.000 0.301 221 T C 1.275 175.771 174.700 -0.339 0.000 1.019 221 T CA -0.030 61.910 62.100 -0.267 0.000 1.152 221 T CB 0.499 69.039 68.868 -0.547 0.000 0.966 221 T HN 0.347 nan 8.240 nan 0.000 0.540 222 L N 3.020 124.017 121.223 -0.377 0.000 2.044 222 L HA 0.245 4.635 4.340 0.085 0.000 0.205 222 L C 0.252 176.714 176.870 -0.681 0.000 1.075 222 L CA 1.749 56.237 54.840 -0.587 0.000 0.747 222 L CB -0.117 41.470 42.059 -0.787 0.000 0.903 222 L HN 0.619 nan 8.230 nan 0.000 0.435 223 F N 1.186 120.969 119.950 -0.280 0.000 2.660 223 F HA 0.400 4.987 4.527 0.102 0.000 0.352 223 F C -2.132 173.384 175.800 -0.472 0.000 1.257 223 F CA -2.561 55.291 58.000 -0.247 0.000 1.200 223 F CB 0.338 39.294 39.000 -0.073 0.000 1.473 223 F HN 0.015 nan 8.300 nan 0.000 0.561 224 P HA 0.138 nan 4.420 nan 0.000 0.225 224 P C 0.595 177.666 177.300 -0.382 0.000 1.813 224 P CA 0.189 62.601 63.100 -1.147 0.000 1.013 224 P CB 0.342 31.450 31.700 -0.986 0.000 1.961 225 G N 1.577 110.363 108.800 -0.023 0.000 2.380 225 G HA2 0.151 4.162 3.960 0.085 0.000 0.242 225 G HA3 0.151 4.162 3.960 0.085 0.000 0.242 225 G C 1.249 176.322 174.900 0.289 0.000 1.298 225 G CA -0.081 45.116 45.100 0.161 0.000 0.878 225 G HN 0.354 nan 8.290 nan 0.000 0.542 226 T N -1.151 113.505 114.554 0.171 0.000 2.985 226 T HA 0.073 4.473 4.350 0.085 0.000 0.266 226 T C 0.648 175.434 174.700 0.144 0.000 1.076 226 T CA 1.253 63.455 62.100 0.169 0.000 1.135 226 T CB -0.110 68.821 68.868 0.104 0.000 0.890 226 T HN 0.685 nan 8.240 nan 0.000 0.480 227 D N -1.397 119.077 120.400 0.123 0.000 2.921 227 D HA 0.163 4.854 4.640 0.085 0.000 0.329 227 D C 0.729 177.099 176.300 0.116 0.000 1.293 227 D CA -0.810 53.259 54.000 0.114 0.000 0.964 227 D CB 0.035 40.891 40.800 0.094 0.000 1.435 227 D HN -0.078 nan 8.370 nan 0.000 0.548 228 H N -0.481 118.609 119.070 0.032 0.000 2.299 228 H HA 0.025 4.568 4.556 -0.022 0.000 0.302 228 H C 1.673 177.009 175.328 0.012 0.000 1.078 228 H CA 1.137 57.197 56.048 0.020 0.000 1.323 228 H CB 0.272 30.036 29.762 0.003 0.000 1.381 228 H HN 0.252 nan 8.280 nan 0.000 0.498 229 I N 1.245 121.898 120.570 0.139 0.000 2.315 229 I HA -0.222 3.998 4.170 0.085 0.000 0.248 229 I C 2.183 178.318 176.117 0.030 0.000 1.117 229 I CA 1.345 62.685 61.300 0.067 0.000 1.404 229 I CB -0.937 37.093 38.000 0.049 0.000 1.071 229 I HN 0.277 nan 8.210 nan 0.000 0.419 230 D N 0.234 120.660 120.400 0.043 0.000 2.149 230 D HA -0.278 4.413 4.640 0.085 0.000 0.198 230 D C 2.124 178.434 176.300 0.017 0.000 0.990 230 D CA 1.301 55.323 54.000 0.037 0.000 0.839 230 D CB 0.112 40.946 40.800 0.056 0.000 0.948 230 D HN 0.173 nan 8.370 nan 0.000 0.460 231 Q N -0.107 119.694 119.800 0.002 0.000 2.061 231 Q HA -0.099 4.291 4.340 0.085 0.000 0.204 231 Q C 2.154 178.092 176.000 -0.103 0.000 0.984 231 Q CA 1.416 57.201 55.803 -0.029 0.000 0.846 231 Q CB -0.393 28.310 28.738 -0.059 0.000 0.902 231 Q HN 0.415 nan 8.270 nan 0.000 0.421 232 L N 0.172 121.331 121.223 -0.105 0.000 2.056 232 L HA -0.168 4.222 4.340 0.085 0.000 0.207 232 L C 2.552 179.384 176.870 -0.062 0.000 1.078 232 L CA 1.606 56.383 54.840 -0.104 0.000 0.749 232 L CB -0.544 41.478 42.059 -0.061 0.000 0.901 232 L HN 0.239 nan 8.230 nan 0.000 0.433 233 K N 0.703 121.093 120.400 -0.017 0.000 2.032 233 K HA -0.209 4.162 4.320 0.085 0.000 0.209 233 K C 2.133 178.738 176.600 0.008 0.000 1.048 233 K CA 1.545 57.841 56.287 0.015 0.000 0.927 233 K CB -0.161 32.358 32.500 0.032 0.000 0.712 233 K HN 0.239 nan 8.250 nan 0.000 0.441 234 L N 0.735 121.959 121.223 0.002 0.000 2.083 234 L HA -0.195 4.196 4.340 0.085 0.000 0.209 234 L C 2.509 179.389 176.870 0.016 0.000 1.083 234 L CA 1.112 55.987 54.840 0.058 0.000 0.752 234 L CB -0.415 41.715 42.059 0.118 0.000 0.899 234 L HN 0.269 nan 8.230 nan 0.000 0.433 235 I N -0.145 120.256 120.570 -0.281 0.000 2.179 235 I HA -0.315 3.906 4.170 0.085 0.000 0.242 235 I C 2.410 178.482 176.117 -0.075 0.000 1.088 235 I CA 1.382 62.351 61.300 -0.551 0.000 1.357 235 I CB -0.169 37.521 38.000 -0.517 0.000 1.051 235 I HN 0.210 nan 8.210 nan 0.000 0.409 236 L N -0.107 121.102 121.223 -0.023 0.000 2.201 236 L HA -0.143 4.247 4.340 0.085 0.000 0.212 236 L C 2.697 179.618 176.870 0.085 0.000 1.105 236 L CA 0.827 55.698 54.840 0.051 0.000 0.775 236 L CB -0.652 41.436 42.059 0.048 0.000 0.913 236 L HN 0.210 nan 8.230 nan 0.000 0.440 237 R N 0.032 120.582 120.500 0.082 0.000 2.105 237 R HA -0.182 4.209 4.340 0.085 0.000 0.239 237 R C 2.210 178.581 176.300 0.117 0.000 1.135 237 R CA 1.417 57.569 56.100 0.087 0.000 0.967 237 R CB -0.519 29.826 30.300 0.075 0.000 0.861 237 R HN 0.270 nan 8.270 nan 0.000 0.442 238 L N 0.458 121.795 121.223 0.189 0.000 2.068 238 L HA -0.074 4.317 4.340 0.085 0.000 0.204 238 L C 2.044 179.087 176.870 0.289 0.000 1.076 238 L CA 1.312 56.279 54.840 0.212 0.000 0.753 238 L CB -0.031 42.207 42.059 0.298 0.000 0.910 238 L HN 0.016 nan 8.230 nan 0.000 0.439 239 V N -2.539 117.558 119.914 0.306 0.000 3.621 239 V HA 0.598 4.769 4.120 0.085 0.000 0.285 239 V C 0.935 177.151 176.094 0.204 0.000 1.346 239 V CA 0.095 62.593 62.300 0.330 0.000 1.104 239 V CB -1.145 30.924 31.823 0.410 0.000 0.913 239 V HN 0.616 nan 8.190 nan 0.000 0.432 240 G N 1.194 110.086 108.800 0.155 0.000 2.781 240 G HA2 -0.060 3.951 3.960 0.085 0.000 0.683 240 G HA3 -0.060 3.951 3.960 0.085 0.000 0.683 240 G C -0.203 174.750 174.900 0.088 0.000 1.390 240 G CA -0.248 44.915 45.100 0.105 0.000 0.850 240 G HN 1.345 nan 8.290 nan 0.000 0.557 241 T N -0.153 114.440 114.554 0.066 0.000 2.868 241 T HA 0.605 5.006 4.350 0.085 0.000 0.292 241 T C -2.132 172.603 174.700 0.058 0.000 1.028 241 T CA -0.833 61.303 62.100 0.059 0.000 1.059 241 T CB 1.289 70.181 68.868 0.040 0.000 0.991 241 T HN 0.546 nan 8.240 nan 0.000 0.531 242 P HA 0.264 nan 4.420 nan 0.000 0.264 242 P C 0.608 177.936 177.300 0.048 0.000 1.183 242 P CA 0.042 63.179 63.100 0.061 0.000 0.763 242 P CB 0.092 31.840 31.700 0.080 0.000 0.807 243 G N 1.540 110.366 108.800 0.042 0.000 2.563 243 G HA2 0.362 4.372 3.960 0.085 0.000 0.283 243 G HA3 0.362 4.372 3.960 0.085 0.000 0.283 243 G C 1.096 176.016 174.900 0.033 0.000 1.309 243 G CA -0.023 45.097 45.100 0.033 0.000 1.022 243 G HN 0.464 nan 8.290 nan 0.000 0.501 244 A N -1.190 121.646 122.820 0.025 0.000 1.933 244 A HA -0.041 4.329 4.320 0.085 0.000 0.218 244 A C 2.052 179.652 177.584 0.027 0.000 1.175 244 A CA 2.040 54.091 52.037 0.024 0.000 0.628 244 A CB -0.507 18.504 19.000 0.017 0.000 0.814 244 A HN 0.724 nan 8.150 nan 0.000 0.444 245 E N -0.690 119.524 120.200 0.024 0.000 2.072 245 E HA -0.176 4.225 4.350 0.085 0.000 0.191 245 E C 1.887 178.506 176.600 0.031 0.000 0.985 245 E CA 1.344 57.758 56.400 0.023 0.000 0.801 245 E CB -0.122 29.589 29.700 0.017 0.000 0.750 245 E HN 0.472 nan 8.360 nan 0.000 0.452 246 L N 0.853 122.099 121.223 0.037 0.000 2.156 246 L HA -0.096 4.295 4.340 0.085 0.000 0.208 246 L C 2.071 178.990 176.870 0.081 0.000 1.095 246 L CA 1.049 55.919 54.840 0.050 0.000 0.770 246 L CB -0.468 41.619 42.059 0.046 0.000 0.914 246 L HN 0.176 nan 8.230 nan 0.000 0.439 247 L N -0.024 121.240 121.223 0.070 0.000 2.131 247 L HA -0.199 4.192 4.340 0.085 0.000 0.210 247 L C 2.407 179.317 176.870 0.066 0.000 1.092 247 L CA 1.609 56.493 54.840 0.073 0.000 0.759 247 L CB -1.062 41.027 42.059 0.051 0.000 0.903 247 L HN 0.399 nan 8.230 nan 0.000 0.435 248 K N -0.492 119.939 120.400 0.053 0.000 2.280 248 K HA -0.144 4.226 4.320 0.085 0.000 0.202 248 K C 1.427 178.060 176.600 0.055 0.000 1.047 248 K CA 0.879 57.192 56.287 0.043 0.000 0.942 248 K CB 0.035 32.554 32.500 0.031 0.000 0.739 248 K HN 0.307 nan 8.250 nan 0.000 0.457 249 K N 0.468 120.918 120.400 0.084 0.000 2.372 249 K HA 0.204 4.574 4.320 0.085 0.000 0.200 249 K C -0.068 176.646 176.600 0.190 0.000 1.022 249 K CA 0.018 56.371 56.287 0.111 0.000 1.125 249 K CB 0.576 33.134 32.500 0.095 0.000 0.855 249 K HN 0.062 nan 8.250 nan 0.000 0.524 250 I N 2.091 122.756 120.570 0.158 0.000 2.306 250 I HA -0.012 4.209 4.170 0.085 0.000 0.288 250 I C 1.355 177.479 176.117 0.010 0.000 1.036 250 I CA -0.203 61.173 61.300 0.128 0.000 1.221 250 I CB 1.518 39.588 38.000 0.116 0.000 1.385 250 I HN 0.084 nan 8.210 nan 0.000 0.472 251 S N 2.697 118.372 115.700 -0.041 0.000 2.414 251 S HA -0.075 4.446 4.470 0.085 0.000 0.227 251 S C 1.197 175.738 174.600 -0.098 0.000 1.022 251 S CA -0.001 58.164 58.200 -0.058 0.000 0.958 251 S CB -0.016 63.153 63.200 -0.052 0.000 0.797 251 S HN 0.591 nan 8.310 nan 0.000 0.493 252 S N 1.747 117.339 115.700 -0.179 0.000 2.481 252 S HA 0.088 4.609 4.470 0.085 0.000 0.282 252 S C 0.994 175.535 174.600 -0.099 0.000 1.243 252 S CA -0.340 57.758 58.200 -0.170 0.000 1.078 252 S CB 0.510 63.552 63.200 -0.263 0.000 0.916 252 S HN 0.592 nan 8.310 nan 0.000 0.495 253 E N 3.879 124.038 120.200 -0.069 0.000 2.077 253 E HA -0.159 4.242 4.350 0.085 0.000 0.193 253 E C 1.964 178.548 176.600 -0.026 0.000 0.989 253 E CA 1.627 58.004 56.400 -0.039 0.000 0.800 253 E CB -0.266 29.415 29.700 -0.032 0.000 0.746 253 E HN 0.886 nan 8.360 nan 0.000 0.452 254 S N 0.384 116.061 115.700 -0.038 0.000 2.383 254 S HA -0.077 4.444 4.470 0.085 0.000 0.227 254 S C 2.195 176.800 174.600 0.009 0.000 1.026 254 S CA 0.962 59.152 58.200 -0.015 0.000 0.981 254 S CB -0.252 62.925 63.200 -0.037 0.000 0.818 254 S HN 0.381 nan 8.310 nan 0.000 0.472 255 A N 2.265 125.064 122.820 -0.035 0.000 1.898 255 A HA 0.053 4.424 4.320 0.085 0.000 0.216 255 A C 2.424 180.044 177.584 0.060 0.000 1.181 255 A CA 1.111 53.144 52.037 -0.007 0.000 0.620 255 A CB -0.591 18.339 19.000 -0.117 0.000 0.819 255 A HN 0.514 nan 8.150 nan 0.000 0.442 256 R N -0.402 120.109 120.500 0.018 0.000 2.081 256 R HA -0.116 4.275 4.340 0.085 0.000 0.235 256 R C 1.797 178.120 176.300 0.039 0.000 1.131 256 R CA 1.519 57.638 56.100 0.031 0.000 0.960 256 R CB -0.344 29.962 30.300 0.009 0.000 0.856 256 R HN 0.514 nan 8.270 nan 0.000 0.436 257 N N 0.149 118.873 118.700 0.040 0.000 2.142 257 N HA -0.192 4.598 4.740 0.085 0.000 0.186 257 N C 1.505 177.041 175.510 0.044 0.000 1.023 257 N CA 1.091 54.161 53.050 0.034 0.000 0.852 257 N CB -0.509 37.997 38.487 0.031 0.000 0.998 257 N HN 0.272 nan 8.380 nan 0.000 0.424 258 Y N 1.353 121.646 120.300 -0.011 0.000 2.181 258 Y HA -0.043 4.585 4.550 0.130 0.000 0.288 258 Y C 2.134 178.037 175.900 0.004 0.000 1.146 258 Y CA 1.305 59.403 58.100 -0.004 0.000 1.164 258 Y CB -0.314 38.142 38.460 -0.006 0.000 0.982 258 Y HN -0.036 nan 8.280 nan 0.000 0.515 259 I N 0.744 121.353 120.570 0.065 0.000 2.179 259 I HA -0.343 3.878 4.170 0.085 0.000 0.242 259 I C 2.598 178.667 176.117 -0.079 0.000 1.088 259 I CA 1.884 63.192 61.300 0.012 0.000 1.357 259 I CB -0.556 37.503 38.000 0.099 0.000 1.051 259 I HN 0.402 nan 8.210 nan 0.000 0.409 260 Q N 0.547 120.316 119.800 -0.051 0.000 2.364 260 Q HA -0.139 4.251 4.340 0.085 0.000 0.207 260 Q C 1.922 177.867 176.000 -0.092 0.000 0.970 260 Q CA 1.629 57.402 55.803 -0.051 0.000 0.888 260 Q CB -0.409 28.316 28.738 -0.022 0.000 0.951 260 Q HN 0.536 nan 8.270 nan 0.000 0.469 261 S N 0.226 115.831 115.700 -0.158 0.000 2.522 261 S HA 0.102 4.622 4.470 0.085 0.000 0.227 261 S C 0.918 175.392 174.600 -0.210 0.000 0.986 261 S CA -0.382 57.711 58.200 -0.178 0.000 0.929 261 S CB -0.301 62.775 63.200 -0.206 0.000 0.769 261 S HN 0.309 nan 8.310 nan 0.000 0.529 262 L N 2.629 123.702 121.223 -0.251 0.000 2.426 262 L HA 0.190 4.581 4.340 0.085 0.000 0.271 262 L C 0.266 177.078 176.870 -0.096 0.000 1.169 262 L CA -0.368 54.354 54.840 -0.197 0.000 0.836 262 L CB 0.357 42.316 42.059 -0.167 0.000 1.112 262 L HN 0.089 nan 8.230 nan 0.000 0.465 263 T N 2.779 117.293 114.554 -0.067 0.000 2.736 263 T HA -0.047 4.354 4.350 0.085 0.000 0.275 263 T C 0.285 174.974 174.700 -0.019 0.000 0.962 263 T CA 0.009 62.089 62.100 -0.034 0.000 1.214 263 T CB -0.046 68.809 68.868 -0.021 0.000 0.904 263 T HN 0.448 nan 8.240 nan 0.000 0.529 264 Q N 3.730 123.521 119.800 -0.014 0.000 2.292 264 Q HA 0.107 4.498 4.340 0.085 0.000 0.290 264 Q C -0.430 175.576 176.000 0.010 0.000 1.161 264 Q CA 0.426 56.229 55.803 0.000 0.000 0.974 264 Q CB 0.156 28.894 28.738 0.001 0.000 1.136 264 Q HN 0.434 nan 8.270 nan 0.000 0.398 265 M N 7.594 127.206 119.600 0.021 0.000 2.336 265 M HA 0.515 5.046 4.480 0.085 0.000 0.342 265 M C -2.311 174.013 176.300 0.041 0.000 1.128 265 M CA -2.587 52.731 55.300 0.030 0.000 1.016 265 M CB 1.797 34.417 32.600 0.035 0.000 1.665 265 M HN 0.517 nan 8.290 nan 0.000 0.445 266 P HA 0.182 nan 4.420 nan 0.000 0.278 266 P C -1.123 176.220 177.300 0.071 0.000 1.258 266 P CA -0.583 62.546 63.100 0.048 0.000 0.811 266 P CB 0.624 32.346 31.700 0.037 0.000 1.063 267 K N 1.750 122.199 120.400 0.081 0.000 2.489 267 K HA 0.076 4.447 4.320 0.085 0.000 0.278 267 K C 0.528 177.207 176.600 0.133 0.000 1.000 267 K CA 0.119 56.480 56.287 0.124 0.000 1.012 267 K CB 0.015 32.566 32.500 0.085 0.000 0.903 267 K HN 0.422 nan 8.250 nan 0.000 0.485 268 M N 2.845 122.564 119.600 0.198 0.000 2.228 268 M HA 0.005 4.536 4.480 0.085 0.000 0.326 268 M C 0.560 177.009 176.300 0.250 0.000 1.122 268 M CA 0.083 55.484 55.300 0.169 0.000 1.161 268 M CB 0.468 33.137 32.600 0.115 0.000 1.437 268 M HN 0.619 nan 8.290 nan 0.000 0.465 269 N N 0.950 119.746 118.700 0.161 0.000 2.405 269 N HA 0.062 4.853 4.740 0.085 0.000 0.260 269 N C 0.035 175.707 175.510 0.271 0.000 1.152 269 N CA -0.327 52.824 53.050 0.167 0.000 0.948 269 N CB 0.544 39.078 38.487 0.079 0.000 1.111 269 N HN 0.429 nan 8.380 nan 0.000 0.485 270 F N 2.813 122.776 119.950 0.022 0.000 2.293 270 F HA -0.041 4.535 4.527 0.082 0.000 0.300 270 F C 2.427 178.273 175.800 0.077 0.000 1.086 270 F CA 0.462 58.501 58.000 0.066 0.000 1.375 270 F CB -0.997 38.144 39.000 0.235 0.000 1.045 270 F HN 0.635 nan 8.300 nan 0.000 0.516 271 A N 0.212 123.183 122.820 0.251 0.000 2.024 271 A HA -0.243 4.128 4.320 0.085 0.000 0.220 271 A C 1.863 179.487 177.584 0.066 0.000 1.164 271 A CA 2.128 54.251 52.037 0.144 0.000 0.643 271 A CB -1.028 18.027 19.000 0.092 0.000 0.806 271 A HN 0.506 nan 8.150 nan 0.000 0.451 272 N N -1.251 117.464 118.700 0.024 0.000 2.299 272 N HA 0.125 4.915 4.740 0.085 0.000 0.187 272 N C 1.134 176.560 175.510 -0.140 0.000 1.099 272 N CA 0.520 53.547 53.050 -0.038 0.000 0.867 272 N CB 0.502 38.975 38.487 -0.024 0.000 0.974 272 N HN 0.257 nan 8.380 nan 0.000 0.477 273 V N -0.003 119.747 119.914 -0.273 0.000 2.379 273 V HA 0.010 4.181 4.120 0.085 0.000 0.243 273 V C 0.071 175.749 176.094 -0.693 0.000 1.035 273 V CA 1.093 63.030 62.300 -0.606 0.000 1.035 273 V CB -0.251 30.950 31.823 -1.037 0.000 0.673 273 V HN 0.149 nan 8.190 nan 0.000 0.457 274 F N 1.538 121.430 119.950 -0.097 0.000 2.467 274 F HA 0.427 5.003 4.527 0.082 0.000 0.349 274 F C 0.233 176.003 175.800 -0.049 0.000 1.182 274 F CA -1.008 56.938 58.000 -0.090 0.000 1.279 274 F CB -0.442 38.499 39.000 -0.098 0.000 1.626 274 F HN -0.074 nan 8.300 nan 0.000 0.596 275 I N 2.182 122.770 120.570 0.030 0.000 2.587 275 I HA 0.133 4.353 4.170 0.085 0.000 0.284 275 I C 1.407 177.551 176.117 0.045 0.000 1.134 275 I CA 0.237 61.551 61.300 0.022 0.000 1.410 275 I CB -0.118 37.873 38.000 -0.015 0.000 1.392 275 I HN 0.818 nan 8.210 nan 0.000 0.545 276 G N 4.831 113.658 108.800 0.044 0.000 2.184 276 G HA2 -0.202 3.809 3.960 0.085 0.000 0.264 276 G HA3 -0.202 3.809 3.960 0.085 0.000 0.264 276 G C 0.551 175.482 174.900 0.052 0.000 0.975 276 G CA 0.207 45.332 45.100 0.041 0.000 0.642 276 G HN 1.010 nan 8.290 nan 0.000 0.536 277 A N -0.148 122.713 122.820 0.069 0.000 2.386 277 A HA 0.568 4.939 4.320 0.085 0.000 0.248 277 A C 0.785 178.395 177.584 0.044 0.000 1.082 277 A CA 0.335 52.406 52.037 0.055 0.000 0.789 277 A CB 0.241 19.271 19.000 0.049 0.000 1.025 277 A HN 0.816 nan 8.150 nan 0.000 0.490 278 N N 1.922 120.651 118.700 0.047 0.000 2.301 278 N HA -0.024 4.766 4.740 0.085 0.000 0.267 278 N C -1.260 174.259 175.510 0.015 0.000 1.304 278 N CA -1.198 51.888 53.050 0.059 0.000 0.851 278 N CB 0.720 39.293 38.487 0.144 0.000 1.070 278 N HN 0.331 nan 8.380 nan 0.000 0.483 279 P HA -0.159 nan 4.420 nan 0.000 0.218 279 P C 1.581 178.881 177.300 0.000 0.000 1.148 279 P CA 1.051 64.163 63.100 0.019 0.000 0.822 279 P CB 0.331 32.049 31.700 0.029 0.000 0.784 280 L N -0.544 120.693 121.223 0.024 0.000 2.083 280 L HA -0.143 4.247 4.340 0.085 0.000 0.209 280 L C 2.784 179.518 176.870 -0.227 0.000 1.083 280 L CA 1.570 56.445 54.840 0.058 0.000 0.752 280 L CB -1.134 41.045 42.059 0.200 0.000 0.899 280 L HN -0.031 nan 8.230 nan 0.000 0.433 281 A N -0.354 122.175 122.820 -0.484 0.000 1.898 281 A HA -0.117 4.254 4.320 0.085 0.000 0.216 281 A C 2.314 179.595 177.584 -0.503 0.000 1.181 281 A CA 1.486 52.968 52.037 -0.926 0.000 0.620 281 A CB -0.687 17.880 19.000 -0.722 0.000 0.819 281 A HN 0.186 nan 8.150 nan 0.000 0.442 282 V N 0.503 120.269 119.914 -0.247 0.000 2.343 282 V HA -0.257 3.914 4.120 0.085 0.000 0.247 282 V C 2.296 178.358 176.094 -0.054 0.000 1.051 282 V CA 2.472 64.725 62.300 -0.079 0.000 1.036 282 V CB -0.801 31.068 31.823 0.077 0.000 0.654 282 V HN 0.749 nan 8.190 nan 0.000 0.451 283 D N -0.316 120.041 120.400 -0.072 0.000 2.144 283 D HA -0.179 4.511 4.640 0.085 0.000 0.200 283 D C 1.966 178.191 176.300 -0.125 0.000 0.978 283 D CA 1.031 55.012 54.000 -0.032 0.000 0.833 283 D CB -0.068 40.785 40.800 0.088 0.000 0.961 283 D HN 0.275 nan 8.370 nan 0.000 0.470 284 L N 0.183 121.192 121.223 -0.355 0.000 2.046 284 L HA -0.039 4.352 4.340 0.085 0.000 0.208 284 L C 2.065 178.765 176.870 -0.283 0.000 1.077 284 L CA 1.474 55.988 54.840 -0.544 0.000 0.747 284 L CB -0.539 41.019 42.059 -0.835 0.000 0.896 284 L HN 0.192 nan 8.230 nan 0.000 0.432 285 L N -0.694 120.385 121.223 -0.240 0.000 2.083 285 L HA -0.196 4.195 4.340 0.085 0.000 0.209 285 L C 2.600 179.511 176.870 0.068 0.000 1.083 285 L CA 1.211 55.992 54.840 -0.098 0.000 0.752 285 L CB -0.700 41.263 42.059 -0.160 0.000 0.899 285 L HN 0.328 nan 8.230 nan 0.000 0.433 286 E N 0.361 120.524 120.200 -0.063 0.000 2.153 286 E HA -0.217 4.184 4.350 0.085 0.000 0.194 286 E C 2.059 178.544 176.600 -0.192 0.000 0.988 286 E CA 1.128 57.302 56.400 -0.376 0.000 0.811 286 E CB -0.017 29.433 29.700 -0.416 0.000 0.746 286 E HN 0.524 nan 8.360 nan 0.000 0.466 287 K N -0.304 120.032 120.400 -0.108 0.000 2.305 287 K HA 0.093 4.463 4.320 0.085 0.000 0.199 287 K C 2.092 178.686 176.600 -0.010 0.000 1.047 287 K CA 0.516 56.773 56.287 -0.050 0.000 0.976 287 K CB 0.130 32.608 32.500 -0.036 0.000 0.765 287 K HN 0.089 nan 8.250 nan 0.000 0.474 288 M N 0.182 119.770 119.600 -0.021 0.000 2.325 288 M HA 0.027 4.557 4.480 0.085 0.000 0.265 288 M C 0.919 177.250 176.300 0.052 0.000 1.094 288 M CA 0.990 56.297 55.300 0.012 0.000 1.161 288 M CB 0.200 32.775 32.600 -0.043 0.000 1.358 288 M HN -0.031 nan 8.290 nan 0.000 0.446 289 L N 1.661 122.896 121.223 0.020 0.000 2.990 289 L HA 0.230 4.621 4.340 0.085 0.000 0.231 289 L C -0.658 176.394 176.870 0.302 0.000 1.341 289 L CA -0.652 54.167 54.840 -0.035 0.000 1.208 289 L CB -0.374 41.649 42.059 -0.060 0.000 1.571 289 L HN -0.047 nan 8.230 nan 0.000 0.453 290 V N 0.583 120.687 119.914 0.316 0.000 2.465 290 V HA 0.046 4.217 4.120 0.085 0.000 0.279 290 V C 1.153 177.443 176.094 0.327 0.000 1.045 290 V CA -0.473 61.977 62.300 0.250 0.000 0.938 290 V CB 2.220 34.115 31.823 0.119 0.000 0.986 290 V HN 0.348 nan 8.190 nan 0.000 0.467 291 L N 2.837 124.201 121.223 0.235 0.000 2.012 291 L HA -0.033 4.358 4.340 0.085 0.000 0.210 291 L C 1.268 178.129 176.870 -0.015 0.000 1.073 291 L CA 1.727 56.630 54.840 0.105 0.000 0.748 291 L CB -0.376 41.729 42.059 0.076 0.000 0.891 291 L HN 0.832 nan 8.230 nan 0.000 0.431 292 D N -1.252 119.148 120.400 -0.001 0.000 2.358 292 D HA -0.012 4.678 4.640 0.085 0.000 0.258 292 D C 1.439 177.710 176.300 -0.049 0.000 1.223 292 D CA 0.787 54.752 54.000 -0.057 0.000 0.886 292 D CB 1.219 42.003 40.800 -0.027 0.000 1.120 292 D HN 0.361 nan 8.370 nan 0.000 0.482 293 S N 2.762 118.388 115.700 -0.123 0.000 2.419 293 S HA -0.175 4.346 4.470 0.085 0.000 0.233 293 S C 1.108 175.678 174.600 -0.050 0.000 1.016 293 S CA 0.741 58.890 58.200 -0.085 0.000 0.974 293 S CB 0.056 63.162 63.200 -0.157 0.000 0.786 293 S HN 0.481 nan 8.310 nan 0.000 0.492 294 D N 1.549 121.911 120.400 -0.064 0.000 2.317 294 D HA 0.058 4.749 4.640 0.085 0.000 0.211 294 D C 1.463 177.756 176.300 -0.012 0.000 0.966 294 D CA 0.765 54.741 54.000 -0.039 0.000 0.876 294 D CB -0.033 40.740 40.800 -0.045 0.000 0.927 294 D HN 0.581 nan 8.370 nan 0.000 0.519 295 K N 0.337 120.736 120.400 -0.001 0.000 2.358 295 K HA 0.160 4.530 4.320 0.085 0.000 0.197 295 K C 0.538 177.158 176.600 0.032 0.000 1.025 295 K CA -0.211 56.084 56.287 0.014 0.000 1.104 295 K CB 1.097 33.605 32.500 0.012 0.000 0.855 295 K HN -0.025 nan 8.250 nan 0.000 0.531 296 R N 1.337 121.865 120.500 0.047 0.000 2.539 296 R HA 0.209 4.599 4.340 0.085 0.000 0.275 296 R C 0.360 176.695 176.300 0.057 0.000 1.077 296 R CA -0.317 55.826 56.100 0.071 0.000 1.097 296 R CB 0.778 31.144 30.300 0.109 0.000 1.018 296 R HN 0.082 nan 8.270 nan 0.000 0.483 297 I N 1.758 122.363 120.570 0.057 0.000 2.813 297 I HA -0.057 4.163 4.170 0.085 0.000 0.287 297 I C 0.715 176.876 176.117 0.073 0.000 1.196 297 I CA 0.359 61.695 61.300 0.060 0.000 1.421 297 I CB 0.842 38.875 38.000 0.056 0.000 1.365 297 I HN 0.732 nan 8.210 nan 0.000 0.591 298 T N 3.741 118.340 114.554 0.075 0.000 2.847 298 T HA 0.454 4.855 4.350 0.085 0.000 0.279 298 T C 1.061 175.817 174.700 0.092 0.000 0.984 298 T CA -0.173 61.983 62.100 0.093 0.000 0.988 298 T CB 1.568 70.486 68.868 0.084 0.000 1.040 298 T HN 0.725 nan 8.240 nan 0.000 0.528 299 A N 1.097 123.982 122.820 0.108 0.000 1.877 299 A HA 0.167 4.538 4.320 0.085 0.000 0.216 299 A C 2.655 180.252 177.584 0.022 0.000 1.186 299 A CA 1.906 53.964 52.037 0.035 0.000 0.620 299 A CB -1.591 17.391 19.000 -0.030 0.000 0.822 299 A HN 1.264 nan 8.150 nan 0.000 0.443 300 A N -0.887 121.964 122.820 0.050 0.000 1.933 300 A HA -0.207 4.164 4.320 0.085 0.000 0.218 300 A C 2.121 179.744 177.584 0.066 0.000 1.175 300 A CA 1.709 53.780 52.037 0.057 0.000 0.628 300 A CB -0.552 18.491 19.000 0.072 0.000 0.814 300 A HN 0.656 nan 8.150 nan 0.000 0.444 301 Q N -0.769 119.075 119.800 0.074 0.000 2.119 301 Q HA -0.046 4.345 4.340 0.085 0.000 0.201 301 Q C 2.369 178.437 176.000 0.113 0.000 0.972 301 Q CA 1.291 57.145 55.803 0.085 0.000 0.847 301 Q CB -0.346 28.443 28.738 0.084 0.000 0.903 301 Q HN 0.689 nan 8.270 nan 0.000 0.433 302 A N 0.623 123.515 122.820 0.120 0.000 1.969 302 A HA -0.116 4.254 4.320 0.085 0.000 0.218 302 A C 1.994 179.758 177.584 0.300 0.000 1.169 302 A CA 0.867 53.027 52.037 0.205 0.000 0.635 302 A CB -0.527 18.573 19.000 0.166 0.000 0.810 302 A HN 0.289 nan 8.150 nan 0.000 0.445 303 L N -0.884 120.397 121.223 0.097 0.000 2.191 303 L HA -0.166 4.225 4.340 0.085 0.000 0.212 303 L C 2.766 179.524 176.870 -0.186 0.000 1.103 303 L CA 0.945 55.797 54.840 0.019 0.000 0.769 303 L CB -0.339 41.708 42.059 -0.020 0.000 0.908 303 L HN 0.429 nan 8.230 nan 0.000 0.438 304 A N -2.181 120.511 122.820 -0.213 0.000 2.208 304 A HA -0.078 4.293 4.320 0.085 0.000 0.209 304 A C 1.022 178.609 177.584 0.006 0.000 1.161 304 A CA -0.008 51.842 52.037 -0.311 0.000 0.782 304 A CB -0.649 18.309 19.000 -0.069 0.000 0.816 304 A HN 0.324 nan 8.150 nan 0.000 0.477 305 H N -0.044 119.072 119.070 0.077 0.000 2.815 305 H HA 0.287 4.895 4.556 0.086 0.000 0.350 305 H C 1.429 176.807 175.328 0.083 0.000 1.080 305 H CA 0.457 56.558 56.048 0.088 0.000 1.433 305 H CB 1.158 30.981 29.762 0.103 0.000 1.432 305 H HN 0.161 nan 8.280 nan 0.000 0.592 306 A N 5.107 127.803 122.820 -0.205 0.000 2.076 306 A HA -0.249 4.122 4.320 0.085 0.000 0.220 306 A C 1.961 179.593 177.584 0.079 0.000 1.160 306 A CA 1.171 53.172 52.037 -0.061 0.000 0.653 306 A CB -0.844 18.062 19.000 -0.156 0.000 0.801 306 A HN 0.850 nan 8.150 nan 0.000 0.455 307 Y N -0.347 119.983 120.300 0.050 0.000 2.241 307 Y HA -0.198 4.403 4.550 0.085 0.000 0.286 307 Y C 0.946 176.697 175.900 -0.247 0.000 1.166 307 Y CA 1.363 59.352 58.100 -0.186 0.000 1.203 307 Y CB -0.351 37.815 38.460 -0.489 0.000 0.977 307 Y HN 0.321 nan 8.280 nan 0.000 0.529 308 F N -0.834 119.248 119.950 0.219 0.000 2.645 308 F HA 0.377 4.954 4.527 0.083 0.000 0.300 308 F C 1.971 177.820 175.800 0.082 0.000 1.115 308 F CA 0.034 58.127 58.000 0.155 0.000 1.355 308 F CB -1.030 38.164 39.000 0.322 0.000 1.026 308 F HN 0.063 nan 8.300 nan 0.000 0.536 309 A N 0.629 123.530 122.820 0.134 0.000 1.986 309 A HA -0.272 4.099 4.320 0.085 0.000 0.220 309 A C 2.295 179.850 177.584 -0.048 0.000 1.171 309 A CA 2.058 54.140 52.037 0.074 0.000 0.640 309 A CB -0.682 18.331 19.000 0.021 0.000 0.811 309 A HN 0.591 nan 8.150 nan 0.000 0.451 310 Q N -2.761 116.903 119.800 -0.227 0.000 2.472 310 Q HA -0.045 4.346 4.340 0.085 0.000 0.208 310 Q C 1.013 176.563 176.000 -0.749 0.000 0.958 310 Q CA 1.212 56.718 55.803 -0.496 0.000 0.932 310 Q CB -0.228 28.139 28.738 -0.619 0.000 1.007 310 Q HN 0.705 nan 8.270 nan 0.000 0.508 311 Y N -1.061 119.141 120.300 -0.164 0.000 2.526 311 Y HA 0.204 4.805 4.550 0.085 0.000 0.265 311 Y C 0.466 176.122 175.900 -0.405 0.000 1.092 311 Y CA -0.664 57.159 58.100 -0.461 0.000 1.277 311 Y CB -0.090 37.767 38.460 -1.006 0.000 1.228 311 Y HN 0.227 nan 8.280 nan 0.000 0.507 312 H N 1.899 120.921 119.070 -0.079 0.000 2.964 312 H HA 0.256 4.863 4.556 0.085 0.000 0.328 312 H C -0.983 174.414 175.328 0.114 0.000 1.030 312 H CA 0.176 56.321 56.048 0.161 0.000 1.445 312 H CB 0.343 30.243 29.762 0.229 0.000 1.449 312 H HN 0.084 nan 8.280 nan 0.000 0.581 313 D N 6.086 126.442 120.400 -0.072 0.000 2.319 313 D HA 0.181 4.872 4.640 0.085 0.000 0.237 313 D C -2.209 174.009 176.300 -0.137 0.000 1.353 313 D CA -1.839 52.063 54.000 -0.162 0.000 0.992 313 D CB 1.368 42.165 40.800 -0.004 0.000 1.368 313 D HN 0.299 nan 8.370 nan 0.000 0.564 314 P HA -0.098 nan 4.420 nan 0.000 0.217 314 P C 0.706 178.011 177.300 0.008 0.000 1.148 314 P CA 0.867 63.925 63.100 -0.069 0.000 0.828 314 P CB 0.410 32.071 31.700 -0.065 0.000 0.783 315 D N -1.144 119.249 120.400 -0.011 0.000 2.264 315 D HA -0.112 4.579 4.640 0.085 0.000 0.208 315 D C 0.575 176.896 176.300 0.035 0.000 0.966 315 D CA 1.290 55.298 54.000 0.014 0.000 0.864 315 D CB -0.299 40.503 40.800 0.002 0.000 0.933 315 D HN 0.203 nan 8.370 nan 0.000 0.499 316 D N 0.151 120.582 120.400 0.052 0.000 2.945 316 D HA 0.090 4.781 4.640 0.085 0.000 0.369 316 D C -0.903 175.461 176.300 0.106 0.000 1.294 316 D CA -0.195 53.843 54.000 0.064 0.000 0.778 316 D CB -0.077 40.755 40.800 0.054 0.000 1.188 316 D HN -0.085 nan 8.370 nan 0.000 0.479 317 E N 1.561 121.836 120.200 0.125 0.000 3.651 317 E HA 0.238 4.639 4.350 0.085 0.000 0.220 317 E C -2.356 174.351 176.600 0.179 0.000 1.222 317 E CA -1.563 54.934 56.400 0.161 0.000 1.114 317 E CB 1.439 31.243 29.700 0.173 0.000 1.278 317 E HN 0.243 nan 8.360 nan 0.000 0.412 318 P HA 0.051 nan 4.420 nan 0.000 0.274 318 P C 0.080 177.570 177.300 0.316 0.000 1.237 318 P CA -0.362 62.876 63.100 0.230 0.000 0.793 318 P CB 1.036 32.862 31.700 0.210 0.000 0.977 319 V N -1.829 118.217 119.914 0.222 0.000 3.096 319 V HA 0.864 5.035 4.120 0.085 0.000 0.319 319 V C 0.061 176.195 176.094 0.067 0.000 1.082 319 V CA -1.228 61.142 62.300 0.117 0.000 1.022 319 V CB 0.712 32.562 31.823 0.046 0.000 1.103 319 V HN 0.713 nan 8.190 nan 0.000 0.455 320 A N 0.607 123.242 122.820 -0.308 0.000 2.279 320 A HA 0.593 4.964 4.320 0.085 0.000 0.303 320 A C -0.121 177.435 177.584 -0.047 0.000 1.108 320 A CA -0.587 51.201 52.037 -0.415 0.000 0.830 320 A CB 0.114 18.572 19.000 -0.904 0.000 1.106 320 A HN 0.952 nan 8.150 nan 0.000 0.493 321 D N 1.449 121.874 120.400 0.041 0.000 2.378 321 D HA 0.286 4.977 4.640 0.085 0.000 0.238 321 D C -2.166 174.290 176.300 0.261 0.000 1.180 321 D CA -0.576 53.496 54.000 0.121 0.000 0.895 321 D CB 0.069 40.923 40.800 0.091 0.000 1.192 321 D HN 0.264 nan 8.370 nan 0.000 0.438 322 P HA -0.020 nan 4.420 nan 0.000 0.266 322 P C -0.830 176.609 177.300 0.230 0.000 1.195 322 P CA 0.061 63.262 63.100 0.167 0.000 0.768 322 P CB 0.119 31.881 31.700 0.103 0.000 0.838 323 Y N 2.181 122.422 120.300 -0.098 0.000 2.328 323 Y HA 0.298 4.898 4.550 0.083 0.000 0.336 323 Y C -0.331 175.515 175.900 -0.090 0.000 0.960 323 Y CA -1.235 56.671 58.100 -0.324 0.000 1.134 323 Y CB 0.931 38.986 38.460 -0.676 0.000 1.166 323 Y HN 0.222 nan 8.280 nan 0.000 0.464 324 D N 5.092 125.248 120.400 -0.407 0.000 2.422 324 D HA 0.068 4.759 4.640 0.085 0.000 0.227 324 D C 0.094 176.144 176.300 -0.416 0.000 1.190 324 D CA 0.316 54.151 54.000 -0.276 0.000 0.905 324 D CB 0.958 41.708 40.800 -0.083 0.000 1.034 324 D HN 0.849 nan 8.370 nan 0.000 0.507 325 Q N 1.635 121.230 119.800 -0.341 0.000 2.280 325 Q HA 0.003 4.394 4.340 0.085 0.000 0.202 325 Q C 1.575 177.433 176.000 -0.236 0.000 0.903 325 Q CA -0.047 55.580 55.803 -0.294 0.000 0.948 325 Q CB 0.312 28.943 28.738 -0.178 0.000 1.058 325 Q HN 0.557 nan 8.270 nan 0.000 0.493 326 S N -0.184 115.485 115.700 -0.052 0.000 2.419 326 S HA -0.210 4.310 4.470 0.085 0.000 0.235 326 S C 1.584 176.214 174.600 0.049 0.000 1.019 326 S CA 0.940 59.136 58.200 -0.007 0.000 0.982 326 S CB -0.720 62.504 63.200 0.040 0.000 0.789 326 S HN 0.636 nan 8.310 nan 0.000 0.490 327 F N 2.276 122.306 119.950 0.133 0.000 2.307 327 F HA 0.112 4.690 4.527 0.086 0.000 0.301 327 F C 2.003 177.988 175.800 0.309 0.000 1.076 327 F CA 0.999 59.181 58.000 0.303 0.000 1.383 327 F CB -0.659 38.657 39.000 0.526 0.000 1.055 327 F HN 0.059 nan 8.300 nan 0.000 0.526 328 E N 1.076 120.838 120.200 -0.730 0.000 2.204 328 E HA -0.161 4.239 4.350 0.085 0.000 0.195 328 E C 2.309 178.836 176.600 -0.122 0.000 0.990 328 E CA 1.416 57.509 56.400 -0.512 0.000 0.821 328 E CB -0.437 28.935 29.700 -0.547 0.000 0.750 328 E HN 0.651 nan 8.360 nan 0.000 0.477 329 S N 0.006 115.672 115.700 -0.056 0.000 2.603 329 S HA 0.080 4.601 4.470 0.085 0.000 0.220 329 S C 0.938 175.580 174.600 0.071 0.000 0.967 329 S CA -0.158 58.042 58.200 0.001 0.000 0.920 329 S CB 0.147 63.339 63.200 -0.013 0.000 0.773 329 S HN 0.008 nan 8.310 nan 0.000 0.529 330 R N 1.498 122.100 120.500 0.170 0.000 2.428 330 R HA 0.433 4.824 4.340 0.085 0.000 0.294 330 R C -1.315 175.156 176.300 0.285 0.000 1.000 330 R CA -0.483 55.729 56.100 0.186 0.000 0.960 330 R CB 0.663 31.055 30.300 0.153 0.000 1.076 330 R HN 0.252 nan 8.270 nan 0.000 0.475 331 D N 4.319 124.807 120.400 0.146 0.000 2.464 331 D HA 0.267 4.958 4.640 0.085 0.000 0.243 331 D C -0.245 176.079 176.300 0.039 0.000 1.104 331 D CA -0.129 53.970 54.000 0.166 0.000 0.883 331 D CB 1.112 41.971 40.800 0.099 0.000 1.050 331 D HN 0.207 nan 8.370 nan 0.000 0.524 332 L N 0.621 121.841 121.223 -0.006 0.000 2.304 332 L HA 0.540 4.930 4.340 0.085 0.000 0.268 332 L C 0.437 177.212 176.870 -0.159 0.000 1.010 332 L CA -1.182 53.453 54.840 -0.343 0.000 0.813 332 L CB 1.414 42.836 42.059 -1.063 0.000 1.315 332 L HN -0.002 nan 8.230 nan 0.000 0.445 333 L N 0.879 121.985 121.223 -0.195 0.000 2.453 333 L HA 0.215 4.606 4.340 0.085 0.000 0.261 333 L C 1.405 178.284 176.870 0.015 0.000 1.179 333 L CA -0.258 54.552 54.840 -0.051 0.000 0.813 333 L CB 0.822 42.840 42.059 -0.069 0.000 1.110 333 L HN 0.575 nan 8.230 nan 0.000 0.466 334 I N 0.618 121.258 120.570 0.117 0.000 2.113 334 I HA -0.347 3.874 4.170 0.085 0.000 0.242 334 I C 1.663 177.815 176.117 0.058 0.000 1.064 334 I CA 1.541 62.940 61.300 0.165 0.000 1.320 334 I CB -0.181 37.890 38.000 0.118 0.000 1.028 334 I HN 0.769 nan 8.210 nan 0.000 0.406 335 D N 0.311 120.694 120.400 -0.028 0.000 2.219 335 D HA -0.136 4.555 4.640 0.085 0.000 0.205 335 D C 2.117 178.354 176.300 -0.105 0.000 0.970 335 D CA 0.940 54.889 54.000 -0.084 0.000 0.851 335 D CB -0.072 40.681 40.800 -0.079 0.000 0.943 335 D HN 0.461 nan 8.370 nan 0.000 0.488 336 E N -0.658 119.455 120.200 -0.145 0.000 2.051 336 E HA -0.109 4.292 4.350 0.085 0.000 0.189 336 E C 2.094 178.554 176.600 -0.233 0.000 0.979 336 E CA 0.522 56.777 56.400 -0.242 0.000 0.803 336 E CB -0.160 29.313 29.700 -0.379 0.000 0.761 336 E HN 0.396 nan 8.360 nan 0.000 0.451 337 W N 1.665 122.897 121.300 -0.112 0.000 2.358 337 W HA -0.165 4.547 4.660 0.086 0.000 0.303 337 W C 2.501 178.978 176.519 -0.071 0.000 1.208 337 W CA 0.708 57.974 57.345 -0.131 0.000 1.274 337 W CB 0.037 29.499 29.460 0.005 0.000 1.138 337 W HN 0.018 nan 8.180 nan 0.000 0.515 338 K N 0.298 120.738 120.400 0.067 0.000 2.057 338 K HA -0.218 4.153 4.320 0.085 0.000 0.207 338 K C 2.353 178.987 176.600 0.057 0.000 1.049 338 K CA 1.799 57.954 56.287 -0.221 0.000 0.931 338 K CB -0.502 31.636 32.500 -0.603 0.000 0.714 338 K HN -0.036 nan 8.250 nan 0.000 0.440 339 S N 0.262 115.968 115.700 0.009 0.000 2.368 339 S HA -0.081 4.439 4.470 0.085 0.000 0.224 339 S C 1.894 176.554 174.600 0.101 0.000 1.029 339 S CA 1.094 59.323 58.200 0.048 0.000 0.988 339 S CB -0.281 62.904 63.200 -0.025 0.000 0.838 339 S HN 0.349 nan 8.310 nan 0.000 0.462 340 L N 0.810 122.053 121.223 0.034 0.000 2.012 340 L HA -0.116 4.275 4.340 0.085 0.000 0.210 340 L C 2.846 179.895 176.870 0.299 0.000 1.073 340 L CA 1.760 56.628 54.840 0.048 0.000 0.748 340 L CB -1.205 40.668 42.059 -0.310 0.000 0.891 340 L HN 0.329 nan 8.230 nan 0.000 0.431 341 T N -1.426 113.379 114.554 0.419 0.000 2.720 341 T HA -0.266 4.134 4.350 0.085 0.000 0.268 341 T C 1.721 176.628 174.700 0.346 0.000 1.037 341 T CA 1.529 63.962 62.100 0.557 0.000 1.144 341 T CB -0.415 68.899 68.868 0.743 0.000 0.864 341 T HN 0.279 nan 8.240 nan 0.000 0.444 342 Y N 2.323 122.665 120.300 0.070 0.000 2.181 342 Y HA -0.178 4.422 4.550 0.084 0.000 0.288 342 Y C 2.034 177.843 175.900 -0.151 0.000 1.146 342 Y CA 1.300 59.173 58.100 -0.380 0.000 1.164 342 Y CB -0.511 37.635 38.460 -0.522 0.000 0.982 342 Y HN 0.149 nan 8.280 nan 0.000 0.515 343 D N 0.061 120.462 120.400 0.001 0.000 2.116 343 D HA -0.189 4.502 4.640 0.085 0.000 0.193 343 D C 2.015 178.296 176.300 -0.032 0.000 0.998 343 D CA 1.711 55.695 54.000 -0.027 0.000 0.836 343 D CB -0.202 40.639 40.800 0.068 0.000 0.951 343 D HN 0.447 nan 8.370 nan 0.000 0.449 344 E N 0.275 120.509 120.200 0.056 0.000 2.150 344 E HA -0.072 4.329 4.350 0.085 0.000 0.193 344 E C 2.443 179.069 176.600 0.043 0.000 0.985 344 E CA 0.191 56.635 56.400 0.073 0.000 0.814 344 E CB -0.153 29.610 29.700 0.106 0.000 0.752 344 E HN 0.186 nan 8.360 nan 0.000 0.466 345 V N 1.801 121.692 119.914 -0.039 0.000 2.295 345 V HA -0.228 3.943 4.120 0.085 0.000 0.246 345 V C 2.351 178.394 176.094 -0.086 0.000 1.049 345 V CA 1.191 63.448 62.300 -0.071 0.000 1.024 345 V CB -0.350 31.378 31.823 -0.159 0.000 0.648 345 V HN 0.201 nan 8.190 nan 0.000 0.447 346 I N 1.295 121.708 120.570 -0.263 0.000 2.315 346 I HA -0.146 4.075 4.170 0.085 0.000 0.248 346 I C 2.539 178.625 176.117 -0.052 0.000 1.117 346 I CA 2.176 63.345 61.300 -0.217 0.000 1.404 346 I CB -1.296 36.483 38.000 -0.369 0.000 1.071 346 I HN 0.545 nan 8.210 nan 0.000 0.419 347 S N -0.051 115.642 115.700 -0.012 0.000 2.562 347 S HA -0.043 4.478 4.470 0.085 0.000 0.221 347 S C 0.817 175.456 174.600 0.065 0.000 0.975 347 S CA -0.411 57.803 58.200 0.023 0.000 0.918 347 S CB -0.886 62.330 63.200 0.028 0.000 0.772 347 S HN 0.224 nan 8.310 nan 0.000 0.531 348 F N 2.915 122.852 119.950 -0.020 0.000 2.572 348 F HA 0.407 4.985 4.527 0.085 0.000 0.370 348 F C -0.408 175.396 175.800 0.007 0.000 1.103 348 F CA -0.304 57.697 58.000 0.002 0.000 1.286 348 F CB 0.638 39.647 39.000 0.014 0.000 1.105 348 F HN -0.076 nan 8.300 nan 0.000 0.583 349 V N 8.364 127.734 119.914 -0.906 0.000 2.407 349 V HA 0.329 4.499 4.120 0.085 0.000 0.291 349 V C -1.955 173.476 176.094 -1.105 0.000 1.018 349 V CA -1.657 60.221 62.300 -0.703 0.000 0.842 349 V CB 1.382 32.994 31.823 -0.352 0.000 0.996 349 V HN 0.701 nan 8.190 nan 0.000 0.426 350 P HA 0.248 nan 4.420 nan 0.000 0.269 350 P C -2.574 174.604 177.300 -0.204 0.000 1.215 350 P CA -1.009 61.883 63.100 -0.348 0.000 0.780 350 P CB 0.064 31.770 31.700 0.010 0.000 0.898 351 P HA 0.226 nan 4.420 nan 0.000 0.274 351 P C -2.193 175.092 177.300 -0.026 0.000 1.237 351 P CA -1.291 61.785 63.100 -0.040 0.000 0.793 351 P CB -0.969 30.743 31.700 0.020 0.000 0.977 352 P HA 0.190 nan 4.420 nan 0.000 0.275 352 P C -1.342 175.960 177.300 0.003 0.000 1.227 352 P CA -0.353 62.737 63.100 -0.016 0.000 0.781 352 P CB 0.799 32.487 31.700 -0.019 0.000 0.906 353 L N 0.000 121.227 121.223 0.006 0.000 2.949 353 L HA 0.000 4.391 4.340 0.085 0.000 0.249 353 L CA 0.000 54.852 54.840 0.020 0.000 0.813 353 L CB 0.000 42.070 42.059 0.018 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502