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 3fj7_1_A DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGKSNTSG TGVWEDMIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSARKLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.279 176.300 -0.035 0.000 2.045 21 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 21 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 22 V N 2.136 122.002 119.914 -0.079 0.000 2.350 22 V HA 0.414 4.533 4.120 -0.002 0.000 0.276 22 V C -0.197 175.817 176.094 -0.133 0.000 1.028 22 V CA -0.628 61.612 62.300 -0.099 0.000 0.860 22 V CB 1.073 32.792 31.823 -0.174 0.000 0.990 22 V HN 0.342 nan 8.190 nan 0.000 0.453 23 N N 4.925 123.590 118.700 -0.058 0.000 2.424 23 N HA 0.570 5.309 4.740 -0.002 0.000 0.271 23 N C -0.991 174.477 175.510 -0.070 0.000 0.985 23 N CA -0.417 52.579 53.050 -0.091 0.000 0.921 23 N CB 2.356 40.854 38.487 0.019 0.000 1.149 23 N HN 0.396 nan 8.380 nan 0.000 0.492 24 L N 2.796 123.908 121.223 -0.186 0.000 2.325 24 L HA 0.508 4.847 4.340 -0.002 0.000 0.278 24 L C -0.832 175.870 176.870 -0.281 0.000 1.023 24 L CA -0.545 54.275 54.840 -0.033 0.000 0.811 24 L CB 0.811 42.935 42.059 0.109 0.000 1.249 24 L HN 0.406 nan 8.230 nan 0.000 0.431 25 Y N 0.583 120.797 120.300 -0.144 0.000 2.477 25 Y HA 0.825 5.374 4.550 -0.003 0.000 0.347 25 Y C 0.519 175.703 175.900 -1.194 0.000 0.981 25 Y CA -0.609 57.045 58.100 -0.743 0.000 1.033 25 Y CB 2.577 40.376 38.460 -1.101 0.000 1.245 25 Y HN 0.659 nan 8.280 nan 0.000 0.455 26 G N 1.819 109.810 108.800 -1.348 0.000 2.340 26 G HA2 0.399 4.358 3.960 -0.002 0.000 0.299 26 G HA3 0.399 4.358 3.960 -0.002 0.000 0.299 26 G C -3.460 171.254 174.900 -0.310 0.000 1.291 26 G CA -1.172 43.100 45.100 -1.380 0.000 0.841 26 G HN 0.240 nan 8.290 nan 0.000 0.500 27 P HA 0.378 nan 4.420 nan 0.000 0.276 27 P C 0.718 178.365 177.300 0.578 0.000 1.244 27 P CA 0.229 63.580 63.100 0.418 0.000 0.801 27 P CB 0.910 32.852 31.700 0.403 0.000 1.006 28 G N -0.285 108.877 108.800 0.603 0.000 2.559 28 G HA2 0.356 4.314 3.960 -0.002 0.000 0.235 28 G HA3 0.356 4.314 3.960 -0.002 0.000 0.235 28 G C 0.809 176.039 174.900 0.550 0.000 1.266 28 G CA 0.445 45.847 45.100 0.503 0.000 0.847 28 G HN 0.823 nan 8.290 nan 0.000 0.583 29 G N 1.910 110.904 108.800 0.322 0.000 2.472 29 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.217 29 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.217 29 G C -1.259 173.681 174.900 0.068 0.000 2.125 29 G CA 0.344 45.410 45.100 -0.057 0.000 1.637 29 G HN 0.626 nan 8.290 nan 0.000 0.548 30 P HA 0.030 nan 4.420 nan 0.000 0.228 30 P C 1.530 178.613 177.300 -0.361 0.000 1.151 30 P CA 1.553 64.648 63.100 -0.008 0.000 0.770 30 P CB -0.461 31.367 31.700 0.213 0.000 0.786 31 H N -0.506 118.379 119.070 -0.310 0.000 2.421 31 H HA -0.078 4.477 4.556 -0.003 0.000 0.298 31 H C 1.261 176.208 175.328 -0.634 0.000 1.087 31 H CA 2.122 57.864 56.048 -0.509 0.000 1.330 31 H CB -1.551 27.855 29.762 -0.593 0.000 1.388 31 H HN 0.149 nan 8.280 nan 0.000 0.526 32 T N -0.927 112.808 114.554 -1.365 0.000 2.737 32 T HA 0.056 4.404 4.350 -0.002 0.000 0.265 32 T C 2.433 176.435 174.700 -1.164 0.000 1.038 32 T CA 1.395 62.771 62.100 -1.206 0.000 1.144 32 T CB -0.781 67.420 68.868 -1.110 0.000 0.866 32 T HN 0.463 nan 8.240 nan 0.000 0.434 33 A N 1.751 123.746 122.820 -1.376 0.000 1.877 33 A HA 0.157 4.475 4.320 -0.002 0.000 0.216 33 A C 2.495 179.527 177.584 -0.920 0.000 1.186 33 A CA 1.358 52.661 52.037 -1.224 0.000 0.620 33 A CB -1.002 17.239 19.000 -1.266 0.000 0.822 33 A HN 0.526 nan 8.150 nan 0.000 0.443 34 L N -0.686 120.027 121.223 -0.849 0.000 2.046 34 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 34 L C 2.615 179.264 176.870 -0.368 0.000 1.077 34 L CA 1.660 56.143 54.840 -0.594 0.000 0.747 34 L CB -0.424 41.266 42.059 -0.614 0.000 0.896 34 L HN 0.382 nan 8.230 nan 0.000 0.432 35 K N -0.221 119.949 120.400 -0.382 0.000 2.057 35 K HA -0.174 4.144 4.320 -0.002 0.000 0.207 35 K C 1.685 178.179 176.600 -0.176 0.000 1.049 35 K CA 1.470 57.616 56.287 -0.234 0.000 0.931 35 K CB -0.167 32.200 32.500 -0.220 0.000 0.714 35 K HN 0.277 nan 8.250 nan 0.000 0.440 36 D N 0.974 121.240 120.400 -0.223 0.000 2.117 36 D HA -0.114 4.525 4.640 -0.002 0.000 0.197 36 D C 1.898 178.146 176.300 -0.086 0.000 0.987 36 D CA 0.993 54.916 54.000 -0.130 0.000 0.829 36 D CB -0.186 40.550 40.800 -0.106 0.000 0.961 36 D HN 0.157 nan 8.370 nan 0.000 0.460 37 I N 1.014 121.497 120.570 -0.146 0.000 2.179 37 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 37 I C 2.445 178.679 176.117 0.196 0.000 1.088 37 I CA 1.039 62.338 61.300 -0.001 0.000 1.357 37 I CB -0.205 37.694 38.000 -0.167 0.000 1.051 37 I HN -0.076 nan 8.210 nan 0.000 0.409 38 A N 0.773 123.671 122.820 0.130 0.000 1.902 38 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 38 A C 2.047 179.674 177.584 0.072 0.000 1.181 38 A CA 2.404 54.508 52.037 0.112 0.000 0.623 38 A CB -0.983 17.969 19.000 -0.079 0.000 0.818 38 A HN 0.502 nan 8.150 nan 0.000 0.443 39 N N -0.262 118.451 118.700 0.022 0.000 2.043 39 N HA -0.215 4.524 4.740 -0.002 0.000 0.193 39 N C 1.782 177.309 175.510 0.028 0.000 1.037 39 N CA 2.096 55.150 53.050 0.007 0.000 0.851 39 N CB -0.249 38.231 38.487 -0.011 0.000 1.027 39 N HN 0.532 nan 8.380 nan 0.000 0.422 40 K N -1.234 119.204 120.400 0.064 0.000 2.097 40 K HA -0.216 4.102 4.320 -0.002 0.000 0.206 40 K C 2.006 178.636 176.600 0.050 0.000 1.049 40 K CA 1.164 57.497 56.287 0.076 0.000 0.933 40 K CB -0.342 32.240 32.500 0.137 0.000 0.717 40 K HN 0.307 nan 8.250 nan 0.000 0.442 41 Y N 1.146 121.396 120.300 -0.084 0.000 2.145 41 Y HA -0.188 4.361 4.550 -0.002 0.000 0.286 41 Y C 2.314 178.109 175.900 -0.175 0.000 1.145 41 Y CA 1.947 59.872 58.100 -0.291 0.000 1.148 41 Y CB -0.298 38.018 38.460 -0.241 0.000 0.981 41 Y HN 0.058 nan 8.280 nan 0.000 0.507 42 S N 0.135 115.815 115.700 -0.034 0.000 2.368 42 S HA -0.214 4.255 4.470 -0.002 0.000 0.225 42 S C 1.784 176.304 174.600 -0.134 0.000 1.030 42 S CA 1.584 59.724 58.200 -0.100 0.000 0.999 42 S CB -0.325 62.849 63.200 -0.044 0.000 0.844 42 S HN 0.560 nan 8.310 nan 0.000 0.459 43 E N 0.706 120.849 120.200 -0.094 0.000 2.118 43 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 43 E C 2.141 178.670 176.600 -0.118 0.000 0.992 43 E CA 0.787 57.138 56.400 -0.082 0.000 0.804 43 E CB -0.020 29.652 29.700 -0.046 0.000 0.741 43 E HN 0.139 nan 8.360 nan 0.000 0.458 44 K N 0.245 120.538 120.400 -0.178 0.000 2.044 44 K HA -0.057 4.262 4.320 -0.002 0.000 0.204 44 K C 2.216 178.663 176.600 -0.255 0.000 1.049 44 K CA 1.776 57.944 56.287 -0.199 0.000 0.945 44 K CB -0.058 32.311 32.500 -0.219 0.000 0.724 44 K HN 0.259 nan 8.250 nan 0.000 0.440 45 T N -4.339 109.974 114.554 -0.402 0.000 3.023 45 T HA 0.204 4.553 4.350 -0.002 0.000 0.249 45 T C 1.342 175.900 174.700 -0.236 0.000 1.050 45 T CA 0.913 62.783 62.100 -0.383 0.000 1.088 45 T CB 0.439 68.901 68.868 -0.677 0.000 0.946 45 T HN 0.279 nan 8.240 nan 0.000 0.480 46 G N 0.961 109.638 108.800 -0.205 0.000 2.176 46 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.253 46 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.253 46 G C 0.064 174.904 174.900 -0.099 0.000 0.979 46 G CA -0.026 45.001 45.100 -0.123 0.000 0.641 46 G HN 0.730 nan 8.290 nan 0.000 0.530 47 V N 1.589 121.431 119.914 -0.121 0.000 2.488 47 V HA 0.342 4.460 4.120 -0.002 0.000 0.277 47 V C 0.964 177.037 176.094 -0.034 0.000 1.046 47 V CA -0.126 62.147 62.300 -0.044 0.000 0.986 47 V CB 1.544 33.394 31.823 0.045 0.000 0.989 47 V HN 0.371 nan 8.190 nan 0.000 0.475 48 K N 4.401 124.776 120.400 -0.042 0.000 2.349 48 K HA 0.428 4.746 4.320 -0.002 0.000 0.289 48 K C -1.061 175.479 176.600 -0.100 0.000 1.064 48 K CA -0.273 55.979 56.287 -0.059 0.000 0.947 48 K CB 0.804 33.275 32.500 -0.048 0.000 1.007 48 K HN 0.527 nan 8.250 nan 0.000 0.478 49 V N 5.224 125.050 119.914 -0.148 0.000 2.409 49 V HA 0.242 4.361 4.120 -0.002 0.000 0.291 49 V C -0.620 175.336 176.094 -0.229 0.000 1.020 49 V CA -1.129 60.999 62.300 -0.287 0.000 0.848 49 V CB 1.513 32.999 31.823 -0.562 0.000 0.990 49 V HN 0.771 nan 8.190 nan 0.000 0.430 50 N N 3.375 121.946 118.700 -0.214 0.000 2.419 50 N HA 0.453 5.191 4.740 -0.002 0.000 0.277 50 N C -0.701 174.693 175.510 -0.195 0.000 1.006 50 N CA -0.337 52.613 53.050 -0.168 0.000 0.923 50 N CB 2.386 40.788 38.487 -0.143 0.000 1.140 50 N HN 0.396 nan 8.380 nan 0.000 0.488 51 V N 3.267 123.106 119.914 -0.125 0.000 2.294 51 V HA 0.235 4.353 4.120 -0.002 0.000 0.272 51 V C 0.035 176.153 176.094 0.040 0.000 1.027 51 V CA -0.865 61.394 62.300 -0.069 0.000 0.823 51 V CB 0.063 31.838 31.823 -0.079 0.000 1.030 51 V HN 0.487 nan 8.190 nan 0.000 0.457 52 N N 5.591 124.214 118.700 -0.128 0.000 2.455 52 N HA 0.623 5.361 4.740 -0.002 0.000 0.280 52 N C -0.715 174.806 175.510 0.019 0.000 1.055 52 N CA -0.103 52.847 53.050 -0.168 0.000 0.961 52 N CB 2.232 40.340 38.487 -0.630 0.000 1.121 52 N HN 0.635 nan 8.380 nan 0.000 0.476 53 F N -1.162 118.787 119.950 -0.001 0.000 2.626 53 F HA 0.874 5.400 4.527 -0.003 0.000 0.311 53 F C 0.206 176.170 175.800 0.273 0.000 1.088 53 F CA -0.743 57.328 58.000 0.118 0.000 0.949 53 F CB 1.496 40.568 39.000 0.120 0.000 1.322 53 F HN 0.645 nan 8.300 nan 0.000 0.461 54 G N 0.768 109.876 108.800 0.513 0.000 2.346 54 G HA2 0.300 4.259 3.960 -0.002 0.000 0.294 54 G HA3 0.300 4.259 3.960 -0.002 0.000 0.294 54 G C -3.543 171.635 174.900 0.464 0.000 1.294 54 G CA -1.079 44.261 45.100 0.399 0.000 0.962 54 G HN 0.580 nan 8.290 nan 0.000 0.508 55 P HA 0.142 nan 4.420 nan 0.000 0.266 55 P C 0.879 178.010 177.300 -0.282 0.000 1.195 55 P CA 0.139 63.266 63.100 0.044 0.000 0.768 55 P CB 0.838 32.540 31.700 0.002 0.000 0.838 56 Q N 3.493 123.030 119.800 -0.437 0.000 2.112 56 Q HA -0.279 4.060 4.340 -0.002 0.000 0.206 56 Q C 1.742 177.130 176.000 -1.019 0.000 0.987 56 Q CA 2.210 57.352 55.803 -1.103 0.000 0.858 56 Q CB -0.534 27.784 28.738 -0.700 0.000 0.905 56 Q HN 0.538 nan 8.270 nan 0.000 0.420 57 A N 0.198 122.707 122.820 -0.517 0.000 2.070 57 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 57 A C 2.136 179.579 177.584 -0.235 0.000 1.159 57 A CA 1.873 53.726 52.037 -0.306 0.000 0.656 57 A CB -0.894 17.996 19.000 -0.184 0.000 0.800 57 A HN 0.692 nan 8.150 nan 0.000 0.453 58 T N -4.021 110.363 114.554 -0.283 0.000 3.055 58 T HA -0.060 4.289 4.350 -0.002 0.000 0.265 58 T C 1.333 176.068 174.700 0.057 0.000 1.111 58 T CA 0.962 63.010 62.100 -0.086 0.000 1.118 58 T CB -0.414 68.451 68.868 -0.004 0.000 0.909 58 T HN 0.917 nan 8.240 nan 0.000 0.501 59 W N -1.636 119.737 121.300 0.121 0.000 2.324 59 W HA 0.405 5.063 4.660 -0.003 0.000 0.316 59 W C 0.966 177.530 176.519 0.074 0.000 0.927 59 W CA -0.882 56.550 57.345 0.145 0.000 1.438 59 W CB -0.611 29.036 29.460 0.312 0.000 1.085 59 W HN 0.032 nan 8.180 nan 0.000 0.532 60 F N 3.766 123.604 119.950 -0.187 0.000 2.065 60 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 60 F C 2.225 177.962 175.800 -0.106 0.000 1.112 60 F CA 2.264 60.147 58.000 -0.195 0.000 1.212 60 F CB -0.354 38.406 39.000 -0.401 0.000 0.975 60 F HN -0.283 nan 8.300 nan 0.000 0.476 61 E N 0.343 120.425 120.200 -0.197 0.000 2.106 61 E HA -0.221 4.127 4.350 -0.002 0.000 0.192 61 E C 2.207 178.703 176.600 -0.173 0.000 0.984 61 E CA 1.253 57.479 56.400 -0.289 0.000 0.806 61 E CB -0.564 29.049 29.700 -0.144 0.000 0.750 61 E HN 0.483 nan 8.360 nan 0.000 0.458 62 K N 0.714 121.087 120.400 -0.044 0.000 2.062 62 K HA 0.005 4.324 4.320 -0.002 0.000 0.205 62 K C 2.095 178.651 176.600 -0.073 0.000 1.051 62 K CA 1.005 57.298 56.287 0.010 0.000 0.941 62 K CB -0.050 32.535 32.500 0.142 0.000 0.719 62 K HN 0.055 nan 8.250 nan 0.000 0.440 63 A N 1.666 124.326 122.820 -0.268 0.000 1.940 63 A HA -0.186 4.132 4.320 -0.002 0.000 0.219 63 A C 1.807 179.436 177.584 0.075 0.000 1.176 63 A CA 1.634 53.371 52.037 -0.499 0.000 0.631 63 A CB -0.395 18.332 19.000 -0.455 0.000 0.814 63 A HN 0.323 nan 8.150 nan 0.000 0.446 64 K N -0.302 120.091 120.400 -0.013 0.000 2.211 64 K HA -0.163 4.156 4.320 -0.002 0.000 0.204 64 K C 1.788 178.424 176.600 0.060 0.000 1.047 64 K CA 1.613 57.898 56.287 -0.003 0.000 0.935 64 K CB -0.115 32.181 32.500 -0.339 0.000 0.728 64 K HN 0.519 nan 8.250 nan 0.000 0.452 65 K N 0.231 120.648 120.400 0.027 0.000 2.202 65 K HA -0.062 4.257 4.320 -0.002 0.000 0.201 65 K C 0.809 177.459 176.600 0.083 0.000 1.051 65 K CA 1.380 57.693 56.287 0.042 0.000 0.977 65 K CB 0.300 32.814 32.500 0.023 0.000 0.792 65 K HN 0.222 nan 8.250 nan 0.000 0.469 66 D N -0.713 119.762 120.400 0.126 0.000 2.538 66 D HA 0.109 4.748 4.640 -0.002 0.000 0.241 66 D C -0.215 176.233 176.300 0.246 0.000 1.297 66 D CA -0.452 53.646 54.000 0.163 0.000 0.804 66 D CB 0.046 40.945 40.800 0.166 0.000 1.122 66 D HN 0.003 nan 8.370 nan 0.000 0.519 67 A N 0.693 123.680 122.820 0.278 0.000 2.524 67 A HA 0.211 4.529 4.320 -0.002 0.000 0.250 67 A C 0.745 178.499 177.584 0.284 0.000 1.078 67 A CA 0.061 52.322 52.037 0.374 0.000 0.761 67 A CB 0.352 19.523 19.000 0.284 0.000 1.012 67 A HN 0.128 nan 8.150 nan 0.000 0.500 68 D N 1.455 121.998 120.400 0.239 0.000 2.323 68 D HA 0.194 4.832 4.640 -0.002 0.000 0.218 68 D C 0.165 176.593 176.300 0.213 0.000 0.973 68 D CA 1.200 55.291 54.000 0.151 0.000 0.890 68 D CB 0.341 41.194 40.800 0.089 0.000 1.011 68 D HN 0.585 nan 8.370 nan 0.000 0.499 69 I N 1.223 121.941 120.570 0.246 0.000 2.656 69 I HA 0.238 4.407 4.170 -0.002 0.000 0.292 69 I C -1.000 175.206 176.117 0.149 0.000 1.144 69 I CA -0.619 60.824 61.300 0.239 0.000 1.038 69 I CB 2.937 41.069 38.000 0.220 0.000 1.244 69 I HN -0.325 nan 8.210 nan 0.000 0.420 70 L N 6.018 127.236 121.223 -0.009 0.000 2.296 70 L HA 0.537 4.875 4.340 -0.002 0.000 0.286 70 L C -0.683 176.135 176.870 -0.085 0.000 1.023 70 L CA -0.669 54.043 54.840 -0.213 0.000 0.812 70 L CB 1.025 42.748 42.059 -0.560 0.000 1.223 70 L HN 0.444 nan 8.230 nan 0.000 0.421 71 F N 0.771 120.653 119.950 -0.115 0.000 2.470 71 F HA 0.957 5.482 4.527 -0.003 0.000 0.329 71 F C 0.283 176.010 175.800 -0.123 0.000 1.072 71 F CA -0.849 57.046 58.000 -0.175 0.000 0.989 71 F CB 1.411 40.400 39.000 -0.018 0.000 1.193 71 F HN 0.358 nan 8.300 nan 0.000 0.481 72 G N -0.389 108.338 108.800 -0.121 0.000 2.605 72 G HA2 0.579 4.538 3.960 -0.002 0.000 0.296 72 G HA3 0.579 4.538 3.960 -0.002 0.000 0.296 72 G C -0.798 174.175 174.900 0.122 0.000 1.304 72 G CA -0.714 44.364 45.100 -0.036 0.000 0.941 72 G HN 1.106 nan 8.290 nan 0.000 0.475 73 A N -0.398 122.549 122.820 0.212 0.000 2.390 73 A HA 0.654 4.973 4.320 -0.002 0.000 0.232 73 A C 0.954 178.629 177.584 0.151 0.000 1.233 73 A CA 0.990 53.208 52.037 0.302 0.000 0.907 73 A CB -0.177 19.066 19.000 0.404 0.000 0.967 73 A HN 1.869 nan 8.150 nan 0.000 0.512 74 S N -2.334 113.437 115.700 0.117 0.000 2.636 74 S HA 0.286 4.754 4.470 -0.002 0.000 0.266 74 S C -0.096 174.541 174.600 0.061 0.000 1.147 74 S CA 0.050 58.299 58.200 0.082 0.000 0.815 74 S CB 0.587 63.869 63.200 0.136 0.000 1.119 74 S HN 0.014 nan 8.310 nan 0.000 0.470 75 D N 0.370 120.802 120.400 0.053 0.000 2.120 75 D HA -0.101 4.538 4.640 -0.002 0.000 0.202 75 D C 1.824 178.146 176.300 0.037 0.000 0.972 75 D CA 1.961 55.979 54.000 0.030 0.000 0.837 75 D CB 0.021 40.836 40.800 0.025 0.000 0.989 75 D HN 0.694 nan 8.370 nan 0.000 0.469 76 Q N 0.987 120.820 119.800 0.055 0.000 2.135 76 Q HA -0.144 4.194 4.340 -0.002 0.000 0.204 76 Q C 2.054 178.087 176.000 0.055 0.000 0.981 76 Q CA 2.472 58.307 55.803 0.053 0.000 0.856 76 Q CB -0.957 27.818 28.738 0.062 0.000 0.902 76 Q HN 0.200 nan 8.270 nan 0.000 0.425 77 S N 0.118 115.865 115.700 0.078 0.000 2.387 77 S HA 0.123 4.592 4.470 -0.002 0.000 0.226 77 S C 2.166 176.798 174.600 0.052 0.000 1.026 77 S CA 0.507 58.755 58.200 0.080 0.000 0.972 77 S CB -0.631 62.646 63.200 0.129 0.000 0.814 77 S HN 0.548 nan 8.310 nan 0.000 0.477 78 A N 2.005 124.846 122.820 0.035 0.000 1.898 78 A HA 0.111 4.430 4.320 -0.002 0.000 0.216 78 A C 2.222 179.802 177.584 -0.007 0.000 1.181 78 A CA 1.484 53.518 52.037 -0.005 0.000 0.620 78 A CB -0.926 18.051 19.000 -0.038 0.000 0.819 78 A HN 0.524 nan 8.150 nan 0.000 0.442 79 L N -0.086 121.141 121.223 0.007 0.000 2.012 79 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 79 L C 2.642 179.525 176.870 0.021 0.000 1.073 79 L CA 2.312 57.160 54.840 0.013 0.000 0.748 79 L CB -0.840 41.229 42.059 0.017 0.000 0.891 79 L HN 0.348 nan 8.230 nan 0.000 0.431 80 A N -0.140 122.691 122.820 0.019 0.000 1.858 80 A HA -0.202 4.116 4.320 -0.002 0.000 0.216 80 A C 2.290 179.880 177.584 0.010 0.000 1.190 80 A CA 2.267 54.309 52.037 0.010 0.000 0.617 80 A CB -0.959 18.042 19.000 0.002 0.000 0.827 80 A HN 0.515 nan 8.150 nan 0.000 0.443 81 I N -0.313 120.270 120.570 0.022 0.000 2.179 81 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 81 I C 2.981 179.200 176.117 0.169 0.000 1.088 81 I CA 1.124 62.465 61.300 0.068 0.000 1.357 81 I CB -0.383 37.687 38.000 0.116 0.000 1.051 81 I HN 0.372 nan 8.210 nan 0.000 0.409 82 A N -0.001 122.848 122.820 0.049 0.000 1.933 82 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 82 A C 2.459 180.141 177.584 0.163 0.000 1.175 82 A CA 2.082 54.113 52.037 -0.011 0.000 0.628 82 A CB -0.672 18.275 19.000 -0.089 0.000 0.814 82 A HN 0.390 nan 8.150 nan 0.000 0.444 83 S N 0.257 116.031 115.700 0.124 0.000 2.399 83 S HA -0.138 4.331 4.470 -0.002 0.000 0.231 83 S C 1.391 176.084 174.600 0.155 0.000 1.022 83 S CA 1.323 59.597 58.200 0.124 0.000 0.983 83 S CB -0.391 62.849 63.200 0.066 0.000 0.803 83 S HN 0.597 nan 8.310 nan 0.000 0.480 84 D N 0.477 120.967 120.400 0.149 0.000 2.309 84 D HA -0.007 4.632 4.640 -0.002 0.000 0.212 84 D C 0.957 177.381 176.300 0.207 0.000 0.968 84 D CA 0.712 54.765 54.000 0.087 0.000 0.882 84 D CB -0.226 40.458 40.800 -0.193 0.000 0.918 84 D HN 0.429 nan 8.370 nan 0.000 0.503 85 F N 0.182 120.264 119.950 0.220 0.000 2.797 85 F HA 0.208 4.733 4.527 -0.003 0.000 0.302 85 F C 1.961 177.896 175.800 0.225 0.000 1.130 85 F CA 0.228 58.392 58.000 0.273 0.000 1.387 85 F CB 0.120 39.306 39.000 0.310 0.000 1.107 85 F HN -0.030 nan 8.300 nan 0.000 0.577 86 G N 1.529 110.510 108.800 0.302 0.000 2.564 86 G HA2 -0.455 3.503 3.960 -0.002 0.000 0.273 86 G HA3 -0.455 3.503 3.960 -0.002 0.000 0.273 86 G C 0.879 175.907 174.900 0.215 0.000 1.242 86 G CA 0.502 45.723 45.100 0.203 0.000 0.951 86 G HN 0.405 nan 8.290 nan 0.000 0.564 87 K N 0.523 121.010 120.400 0.145 0.000 2.515 87 K HA 0.179 4.498 4.320 -0.002 0.000 0.196 87 K C 1.427 178.083 176.600 0.094 0.000 1.038 87 K CA 1.854 58.205 56.287 0.106 0.000 0.967 87 K CB 0.007 32.545 32.500 0.063 0.000 0.780 87 K HN 0.343 nan 8.250 nan 0.000 0.483 88 D N -0.036 120.455 120.400 0.152 0.000 2.264 88 D HA -0.000 4.638 4.640 -0.002 0.000 0.208 88 D C -0.489 175.703 176.300 -0.179 0.000 0.966 88 D CA 0.848 54.874 54.000 0.044 0.000 0.864 88 D CB 0.075 40.992 40.800 0.195 0.000 0.933 88 D HN 0.199 nan 8.370 nan 0.000 0.499 89 F N -0.278 119.725 119.950 0.088 0.000 2.565 89 F HA 0.267 4.792 4.527 -0.003 0.000 0.313 89 F C 0.262 176.090 175.800 0.047 0.000 1.091 89 F CA -1.115 56.910 58.000 0.041 0.000 0.915 89 F CB 1.548 40.553 39.000 0.007 0.000 1.208 89 F HN -0.406 nan 8.300 nan 0.000 0.453 90 N N 1.668 120.479 118.700 0.185 0.000 2.546 90 N HA 0.303 5.042 4.740 -0.002 0.000 0.238 90 N C 0.896 176.478 175.510 0.120 0.000 0.984 90 N CA -0.423 52.700 53.050 0.121 0.000 0.935 90 N CB 1.207 39.732 38.487 0.063 0.000 1.122 90 N HN 0.590 nan 8.380 nan 0.000 0.510 91 V N 1.323 121.304 119.914 0.111 0.000 2.688 91 V HA -0.193 3.926 4.120 -0.002 0.000 0.256 91 V C 1.954 178.077 176.094 0.049 0.000 1.084 91 V CA 1.960 64.307 62.300 0.078 0.000 1.103 91 V CB -0.924 30.938 31.823 0.065 0.000 0.688 91 V HN 0.703 nan 8.190 nan 0.000 0.480 92 S N 0.189 115.916 115.700 0.045 0.000 2.507 92 S HA -0.067 4.401 4.470 -0.002 0.000 0.235 92 S C 1.571 176.185 174.600 0.022 0.000 0.988 92 S CA 1.082 59.299 58.200 0.027 0.000 0.944 92 S CB -0.620 62.595 63.200 0.024 0.000 0.762 92 S HN 0.779 nan 8.310 nan 0.000 0.526 93 K N 0.639 121.060 120.400 0.035 0.000 2.410 93 K HA 0.363 4.681 4.320 -0.002 0.000 0.200 93 K C -0.289 176.323 176.600 0.019 0.000 1.023 93 K CA -0.214 56.091 56.287 0.029 0.000 1.149 93 K CB 0.069 32.595 32.500 0.043 0.000 0.859 93 K HN 0.450 nan 8.250 nan 0.000 0.514 94 I N 2.788 123.362 120.570 0.008 0.000 2.598 94 I HA -0.063 4.106 4.170 -0.002 0.000 0.284 94 I C 0.158 176.251 176.117 -0.040 0.000 1.140 94 I CA 0.398 61.685 61.300 -0.022 0.000 1.420 94 I CB 0.360 38.343 38.000 -0.029 0.000 1.387 94 I HN -0.136 nan 8.210 nan 0.000 0.553 95 K N 8.002 128.362 120.400 -0.066 0.000 2.389 95 K HA 0.417 4.735 4.320 -0.002 0.000 0.261 95 K C -2.542 173.989 176.600 -0.114 0.000 1.014 95 K CA -2.114 54.126 56.287 -0.078 0.000 0.920 95 K CB 1.189 33.648 32.500 -0.069 0.000 1.149 95 K HN 0.147 nan 8.250 nan 0.000 0.444 96 P HA 0.231 nan 4.420 nan 0.000 0.276 96 P C 0.251 177.474 177.300 -0.128 0.000 1.235 96 P CA -0.214 62.833 63.100 -0.089 0.000 0.772 96 P CB 0.837 32.509 31.700 -0.046 0.000 0.871 97 L N 1.576 122.715 121.223 -0.139 0.000 2.806 97 L HA 0.290 4.628 4.340 -0.002 0.000 0.242 97 L C -0.050 176.371 176.870 -0.748 0.000 1.068 97 L CA 0.340 54.937 54.840 -0.405 0.000 0.923 97 L CB 0.192 42.041 42.059 -0.350 0.000 1.364 97 L HN 0.327 nan 8.230 nan 0.000 0.511 98 Y N -0.851 119.425 120.300 -0.041 0.000 2.644 98 Y HA 0.534 5.083 4.550 -0.001 0.000 0.338 98 Y C -0.623 175.412 175.900 0.225 0.000 1.119 98 Y CA -1.456 56.615 58.100 -0.048 0.000 1.060 98 Y CB 1.819 40.133 38.460 -0.243 0.000 1.294 98 Y HN -0.069 nan 8.280 nan 0.000 0.472 99 F N -0.220 119.941 119.950 0.351 0.000 2.629 99 F HA 0.952 5.479 4.527 -0.001 0.000 0.316 99 F C -1.090 174.842 175.800 0.219 0.000 1.081 99 F CA -1.101 57.065 58.000 0.277 0.000 0.954 99 F CB 1.842 40.931 39.000 0.149 0.000 1.337 99 F HN 0.445 nan 8.300 nan 0.000 0.474 100 R N 0.829 121.512 120.500 0.305 0.000 2.734 100 R HA 0.357 4.695 4.340 -0.002 0.000 0.271 100 R C -1.516 174.983 176.300 0.332 0.000 1.021 100 R CA -0.615 55.558 56.100 0.121 0.000 0.893 100 R CB 1.355 31.387 30.300 -0.446 0.000 1.244 100 R HN 0.880 nan 8.270 nan 0.000 0.464 101 E N 1.621 122.008 120.200 0.312 0.000 2.313 101 E HA 0.503 4.852 4.350 -0.002 0.000 0.272 101 E C -0.585 176.172 176.600 0.262 0.000 1.038 101 E CA -0.558 55.935 56.400 0.154 0.000 0.863 101 E CB 1.403 31.126 29.700 0.037 0.000 1.060 101 E HN 0.664 nan 8.360 nan 0.000 0.402 102 A N 3.575 126.499 122.820 0.173 0.000 2.425 102 A HA 0.480 4.798 4.320 -0.002 0.000 0.242 102 A C 0.523 178.016 177.584 -0.150 0.000 1.077 102 A CA -0.298 51.672 52.037 -0.111 0.000 0.781 102 A CB -0.118 18.668 19.000 -0.356 0.000 1.020 102 A HN 0.706 nan 8.150 nan 0.000 0.494 103 I N -1.782 118.648 120.570 -0.234 0.000 3.174 103 I HA 0.704 4.873 4.170 -0.002 0.000 0.313 103 I C -0.971 175.004 176.117 -0.238 0.000 1.155 103 I CA -1.223 59.964 61.300 -0.188 0.000 0.977 103 I CB 2.097 40.006 38.000 -0.152 0.000 1.248 103 I HN 0.440 nan 8.210 nan 0.000 0.453 104 I N 3.341 123.815 120.570 -0.161 0.000 2.321 104 I HA 0.331 4.500 4.170 -0.002 0.000 0.291 104 I C -0.882 175.139 176.117 -0.161 0.000 0.998 104 I CA -0.636 60.578 61.300 -0.143 0.000 1.227 104 I CB 1.656 39.627 38.000 -0.048 0.000 1.368 104 I HN 0.360 nan 8.210 nan 0.000 0.466 105 L N 7.851 128.924 121.223 -0.251 0.000 2.264 105 L HA 0.475 4.813 4.340 -0.002 0.000 0.289 105 L C 0.405 177.264 176.870 -0.019 0.000 1.044 105 L CA 0.230 54.926 54.840 -0.241 0.000 0.807 105 L CB 1.170 42.895 42.059 -0.557 0.000 1.192 105 L HN 0.723 nan 8.230 nan 0.000 0.425 106 T N 1.386 116.020 114.554 0.133 0.000 2.952 106 T HA 0.502 4.851 4.350 -0.002 0.000 0.286 106 T C 0.006 174.973 174.700 0.444 0.000 1.024 106 T CA -0.972 61.296 62.100 0.280 0.000 1.029 106 T CB 1.104 70.051 68.868 0.132 0.000 1.094 106 T HN 0.500 nan 8.240 nan 0.000 0.515 107 Q N 0.975 120.952 119.800 0.294 0.000 2.395 107 Q HA 0.147 4.486 4.340 -0.002 0.000 0.271 107 Q C 0.051 176.129 176.000 0.129 0.000 1.026 107 Q CA -0.155 55.724 55.803 0.127 0.000 0.900 107 Q CB 0.440 29.134 28.738 -0.073 0.000 1.266 107 Q HN 0.673 nan 8.270 nan 0.000 0.430 108 K N 0.488 120.956 120.400 0.113 0.000 2.504 108 K HA 0.025 4.344 4.320 -0.002 0.000 0.278 108 K C 0.829 177.462 176.600 0.055 0.000 1.025 108 K CA 1.496 57.838 56.287 0.091 0.000 1.093 108 K CB -0.496 32.050 32.500 0.076 0.000 0.873 108 K HN 0.788 nan 8.250 nan 0.000 0.483 109 G N 3.562 112.394 108.800 0.052 0.000 2.194 109 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.236 109 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.236 109 G C 0.097 175.016 174.900 0.032 0.000 0.987 109 G CA 0.167 45.287 45.100 0.035 0.000 0.635 109 G HN 0.970 nan 8.290 nan 0.000 0.520 110 N N -0.130 118.597 118.700 0.044 0.000 2.667 110 N HA -0.142 4.597 4.740 -0.002 0.000 0.263 110 N C -0.281 175.243 175.510 0.023 0.000 1.038 110 N CA 1.292 54.365 53.050 0.040 0.000 0.749 110 N CB -0.242 38.266 38.487 0.035 0.000 0.892 110 N HN 0.421 nan 8.380 nan 0.000 0.546 111 P HA -0.141 nan 4.420 nan 0.000 0.218 111 P C 1.368 178.669 177.300 0.002 0.000 1.148 111 P CA 1.027 64.130 63.100 0.005 0.000 0.822 111 P CB 0.140 31.838 31.700 -0.004 0.000 0.784 112 L N -1.118 120.107 121.223 0.003 0.000 2.612 112 L HA 0.148 4.487 4.340 -0.002 0.000 0.230 112 L C 0.387 177.259 176.870 0.003 0.000 1.140 112 L CA -0.042 54.797 54.840 -0.002 0.000 0.896 112 L CB -0.609 41.445 42.059 -0.008 0.000 1.065 112 L HN -0.114 nan 8.230 nan 0.000 0.447 113 K N 0.710 121.114 120.400 0.008 0.000 3.148 113 K HA -0.169 4.150 4.320 -0.002 0.000 0.267 113 K C -0.105 176.502 176.600 0.011 0.000 0.996 113 K CA 0.684 56.977 56.287 0.010 0.000 0.737 113 K CB -2.193 30.311 32.500 0.007 0.000 1.308 113 K HN 0.354 nan 8.250 nan 0.000 0.470 114 I N 0.931 121.509 120.570 0.014 0.000 2.618 114 I HA -0.071 4.098 4.170 -0.002 0.000 0.284 114 I C 1.493 177.620 176.117 0.017 0.000 1.146 114 I CA 0.641 61.950 61.300 0.015 0.000 1.425 114 I CB 0.381 38.391 38.000 0.017 0.000 1.383 114 I HN 0.100 nan 8.210 nan 0.000 0.562 115 K N 4.173 124.585 120.400 0.019 0.000 2.413 115 K HA 0.400 4.718 4.320 -0.002 0.000 0.204 115 K C 0.294 176.908 176.600 0.023 0.000 1.041 115 K CA -0.237 56.062 56.287 0.019 0.000 1.082 115 K CB 1.045 33.556 32.500 0.018 0.000 0.871 115 K HN 0.930 nan 8.250 nan 0.000 0.535 116 G N -0.083 108.735 108.800 0.031 0.000 2.362 116 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.288 116 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.288 116 G C -0.097 174.847 174.900 0.073 0.000 1.305 116 G CA -0.951 44.172 45.100 0.038 0.000 0.910 116 G HN -0.032 nan 8.290 nan 0.000 0.518 117 L N 0.062 121.337 121.223 0.086 0.000 2.056 117 L HA 0.012 4.350 4.340 -0.002 0.000 0.207 117 L C 3.046 180.034 176.870 0.196 0.000 1.078 117 L CA 1.579 56.522 54.840 0.172 0.000 0.749 117 L CB -0.399 41.699 42.059 0.065 0.000 0.901 117 L HN 0.595 nan 8.230 nan 0.000 0.433 118 K N -0.124 120.341 120.400 0.108 0.000 2.063 118 K HA -0.237 4.081 4.320 -0.002 0.000 0.208 118 K C 1.720 178.378 176.600 0.096 0.000 1.048 118 K CA 1.770 58.117 56.287 0.100 0.000 0.928 118 K CB -0.214 32.321 32.500 0.059 0.000 0.713 118 K HN 0.183 nan 8.250 nan 0.000 0.442 119 D N 1.070 121.514 120.400 0.074 0.000 2.123 119 D HA -0.124 4.515 4.640 -0.002 0.000 0.196 119 D C 1.799 178.126 176.300 0.044 0.000 0.992 119 D CA 0.903 54.932 54.000 0.049 0.000 0.833 119 D CB -0.003 40.819 40.800 0.036 0.000 0.954 119 D HN 0.061 nan 8.370 nan 0.000 0.455 120 L N -0.117 121.146 121.223 0.067 0.000 2.083 120 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 120 L C 2.483 179.336 176.870 -0.028 0.000 1.083 120 L CA 1.176 56.015 54.840 -0.000 0.000 0.752 120 L CB -0.441 41.618 42.059 0.000 0.000 0.899 120 L HN 0.066 nan 8.230 nan 0.000 0.433 121 A N -0.144 122.746 122.820 0.117 0.000 1.969 121 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 121 A C 1.967 179.578 177.584 0.045 0.000 1.169 121 A CA 1.559 53.667 52.037 0.119 0.000 0.635 121 A CB -0.364 18.777 19.000 0.236 0.000 0.810 121 A HN 0.425 nan 8.150 nan 0.000 0.445 122 N N -0.047 118.676 118.700 0.039 0.000 2.333 122 N HA 0.028 4.767 4.740 -0.002 0.000 0.178 122 N C 0.431 175.940 175.510 -0.001 0.000 1.018 122 N CA 0.677 53.739 53.050 0.022 0.000 0.882 122 N CB 0.002 38.505 38.487 0.026 0.000 0.984 122 N HN 0.513 nan 8.380 nan 0.000 0.434 123 K N 0.877 121.268 120.400 -0.014 0.000 2.109 123 K HA 0.283 4.601 4.320 -0.002 0.000 0.243 123 K C -0.055 176.516 176.600 -0.049 0.000 1.006 123 K CA -0.413 55.858 56.287 -0.027 0.000 0.917 123 K CB 1.056 33.541 32.500 -0.026 0.000 1.081 123 K HN -0.151 nan 8.250 nan 0.000 0.468 124 K N 2.087 122.459 120.400 -0.047 0.000 2.206 124 K HA 0.163 4.482 4.320 -0.002 0.000 0.268 124 K C -0.563 175.994 176.600 -0.072 0.000 1.111 124 K CA -0.376 55.875 56.287 -0.060 0.000 0.955 124 K CB 0.255 32.728 32.500 -0.046 0.000 1.406 124 K HN 0.351 nan 8.250 nan 0.000 0.427 125 V N -0.496 119.357 119.914 -0.102 0.000 3.078 125 V HA 0.530 4.649 4.120 -0.002 0.000 0.311 125 V C -0.715 175.289 176.094 -0.149 0.000 1.138 125 V CA -1.420 60.814 62.300 -0.110 0.000 1.007 125 V CB 2.020 33.779 31.823 -0.106 0.000 1.045 125 V HN 0.535 nan 8.190 nan 0.000 0.432 126 R N 2.500 122.922 120.500 -0.130 0.000 2.207 126 R HA 0.709 5.048 4.340 -0.002 0.000 0.334 126 R C -0.933 175.268 176.300 -0.164 0.000 1.013 126 R CA -0.320 55.688 56.100 -0.152 0.000 0.858 126 R CB 1.252 31.481 30.300 -0.118 0.000 1.094 126 R HN 0.726 nan 8.270 nan 0.000 0.457 127 I N 2.544 122.960 120.570 -0.256 0.000 2.412 127 I HA 0.348 4.517 4.170 -0.002 0.000 0.296 127 I C -0.398 175.552 176.117 -0.279 0.000 0.987 127 I CA -1.052 60.085 61.300 -0.271 0.000 1.180 127 I CB 2.050 39.769 38.000 -0.469 0.000 1.340 127 I HN 0.208 nan 8.210 nan 0.000 0.455 128 V N 7.462 127.276 119.914 -0.166 0.000 2.540 128 V HA 0.715 4.833 4.120 -0.002 0.000 0.302 128 V C -0.679 175.352 176.094 -0.105 0.000 1.035 128 V CA -0.420 61.761 62.300 -0.198 0.000 0.873 128 V CB 2.002 33.715 31.823 -0.183 0.000 0.992 128 V HN 0.527 nan 8.190 nan 0.000 0.428 129 V N 4.760 124.573 119.914 -0.167 0.000 2.789 129 V HA 0.813 4.931 4.120 -0.002 0.000 0.311 129 V C -2.981 173.155 176.094 0.070 0.000 1.073 129 V CA -2.560 59.743 62.300 0.006 0.000 0.921 129 V CB 2.068 33.897 31.823 0.010 0.000 1.009 129 V HN 0.740 nan 8.190 nan 0.000 0.426 130 P HA 0.531 nan 4.420 nan 0.000 0.287 130 P C -0.907 176.540 177.300 0.244 0.000 1.294 130 P CA 0.178 63.378 63.100 0.166 0.000 0.776 130 P CB 0.753 32.559 31.700 0.177 0.000 0.889 131 E N 1.909 122.262 120.200 0.256 0.000 2.263 131 E HA 0.289 4.637 4.350 -0.002 0.000 0.268 131 E C 1.106 177.805 176.600 0.165 0.000 0.884 131 E CA -0.656 55.899 56.400 0.259 0.000 0.766 131 E CB 2.152 32.077 29.700 0.375 0.000 1.196 131 E HN 0.440 nan 8.360 nan 0.000 0.416 132 G N 1.966 110.841 108.800 0.126 0.000 2.422 132 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.218 132 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.218 132 G C 0.899 175.828 174.900 0.047 0.000 1.140 132 G CA 0.693 45.841 45.100 0.079 0.000 0.775 132 G HN 0.782 nan 8.290 nan 0.000 0.545 133 A N -1.459 121.385 122.820 0.041 0.000 2.816 133 A HA 0.139 4.458 4.320 -0.002 0.000 0.270 133 A C 2.167 179.749 177.584 -0.003 0.000 1.413 133 A CA 1.760 53.801 52.037 0.007 0.000 0.866 133 A CB -1.714 17.287 19.000 0.002 0.000 1.032 133 A HN 2.368 nan 8.150 nan 0.000 0.642 134 G N -2.372 106.429 108.800 0.001 0.000 2.162 134 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 134 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 134 G C 0.554 175.442 174.900 -0.020 0.000 0.976 134 G CA 1.197 46.291 45.100 -0.009 0.000 0.655 134 G HN 1.114 nan 8.290 nan 0.000 0.533 135 K N -0.531 119.858 120.400 -0.019 0.000 2.517 135 K HA 0.369 4.688 4.320 -0.002 0.000 0.210 135 K C 0.227 176.801 176.600 -0.043 0.000 1.166 135 K CA 0.646 56.912 56.287 -0.035 0.000 1.030 135 K CB 1.268 33.750 32.500 -0.029 0.000 0.974 135 K HN 0.444 nan 8.250 nan 0.000 0.585 136 S N 1.218 116.903 115.700 -0.025 0.000 2.546 136 S HA 0.417 4.886 4.470 -0.002 0.000 0.272 136 S C -1.524 173.075 174.600 -0.000 0.000 1.140 136 S CA -0.690 57.495 58.200 -0.025 0.000 0.920 136 S CB 0.781 63.982 63.200 0.002 0.000 1.083 136 S HN 0.036 nan 8.310 nan 0.000 0.476 137 N N 3.062 121.754 118.700 -0.014 0.000 2.558 137 N HA 0.300 5.039 4.740 -0.002 0.000 0.233 137 N C -0.729 174.833 175.510 0.087 0.000 1.038 137 N CA -0.097 52.967 53.050 0.023 0.000 0.934 137 N CB 1.389 39.868 38.487 -0.013 0.000 1.175 137 N HN 0.596 nan 8.380 nan 0.000 0.512 138 T N -1.066 113.566 114.554 0.130 0.000 2.876 138 T HA 0.211 4.560 4.350 -0.002 0.000 0.289 138 T C 1.249 176.102 174.700 0.256 0.000 1.014 138 T CA -0.666 61.556 62.100 0.203 0.000 0.986 138 T CB 0.822 69.808 68.868 0.198 0.000 1.021 138 T HN 0.337 nan 8.240 nan 0.000 0.458 139 S N 2.416 118.328 115.700 0.353 0.000 2.469 139 S HA 0.031 4.500 4.470 -0.002 0.000 0.238 139 S C 2.096 177.009 174.600 0.522 0.000 0.998 139 S CA 1.206 59.668 58.200 0.437 0.000 0.957 139 S CB -0.676 62.858 63.200 0.558 0.000 0.764 139 S HN 0.939 nan 8.310 nan 0.000 0.514 140 G N 0.925 109.975 108.800 0.418 0.000 2.511 140 G HA2 0.085 4.043 3.960 -0.002 0.000 0.217 140 G HA3 0.085 4.043 3.960 -0.002 0.000 0.217 140 G C 0.512 175.567 174.900 0.258 0.000 1.133 140 G CA 0.304 45.598 45.100 0.324 0.000 0.792 140 G HN 0.510 nan 8.290 nan 0.000 0.539 141 T N 1.212 115.902 114.554 0.226 0.000 2.792 141 T HA 0.388 4.736 4.350 -0.002 0.000 0.286 141 T C 1.475 176.242 174.700 0.111 0.000 0.970 141 T CA 1.138 63.335 62.100 0.162 0.000 1.187 141 T CB 0.535 69.478 68.868 0.124 0.000 0.915 141 T HN 0.884 nan 8.240 nan 0.000 0.529 142 G N 2.482 111.308 108.800 0.044 0.000 2.195 142 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.246 142 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.246 142 G C 1.024 175.863 174.900 -0.101 0.000 0.984 142 G CA 0.160 45.220 45.100 -0.067 0.000 0.633 142 G HN 0.612 nan 8.290 nan 0.000 0.525 143 V N 2.172 122.092 119.914 0.009 0.000 2.244 143 V HA -0.114 4.005 4.120 -0.002 0.000 0.244 143 V C 2.752 178.820 176.094 -0.043 0.000 1.042 143 V CA 2.664 64.975 62.300 0.018 0.000 1.006 143 V CB -0.908 30.940 31.823 0.041 0.000 0.641 143 V HN 0.790 nan 8.190 nan 0.000 0.446 144 W N 2.417 123.703 121.300 -0.023 0.000 2.358 144 W HA -0.212 4.448 4.660 0.000 0.000 0.303 144 W C 2.093 178.517 176.519 -0.159 0.000 1.208 144 W CA 1.714 59.008 57.345 -0.085 0.000 1.274 144 W CB -0.826 28.678 29.460 0.075 0.000 1.138 144 W HN 0.583 nan 8.180 nan 0.000 0.515 145 E N 0.681 120.216 120.200 -1.107 0.000 2.152 145 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 145 E C 1.418 177.739 176.600 -0.465 0.000 0.983 145 E CA 1.525 57.270 56.400 -1.093 0.000 0.818 145 E CB -0.664 28.294 29.700 -1.237 0.000 0.758 145 E HN 0.013 nan 8.360 nan 0.000 0.467 146 D N 0.539 120.743 120.400 -0.327 0.000 2.178 146 D HA -0.067 4.571 4.640 -0.002 0.000 0.202 146 D C 2.003 178.219 176.300 -0.139 0.000 0.974 146 D CA 1.146 55.038 54.000 -0.180 0.000 0.841 146 D CB -0.034 40.700 40.800 -0.109 0.000 0.953 146 D HN 0.316 nan 8.370 nan 0.000 0.478 147 M N -0.492 119.019 119.600 -0.149 0.000 2.115 147 M HA -0.035 4.443 4.480 -0.002 0.000 0.261 147 M C 2.071 178.281 176.300 -0.150 0.000 1.079 147 M CA 0.687 55.910 55.300 -0.129 0.000 1.143 147 M CB -0.112 32.412 32.600 -0.127 0.000 1.332 147 M HN -0.055 nan 8.290 nan 0.000 0.421 148 I N 0.996 121.433 120.570 -0.222 0.000 2.493 148 I HA -0.078 4.091 4.170 -0.002 0.000 0.254 148 I C 2.198 178.247 176.117 -0.113 0.000 1.160 148 I CA 1.090 62.260 61.300 -0.216 0.000 1.445 148 I CB -0.692 37.072 38.000 -0.394 0.000 1.086 148 I HN 0.231 nan 8.210 nan 0.000 0.433 149 G N -0.184 108.539 108.800 -0.129 0.000 2.448 149 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.219 149 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.219 149 G C 1.793 176.656 174.900 -0.061 0.000 1.127 149 G CA 0.240 45.284 45.100 -0.093 0.000 0.766 149 G HN 0.341 nan 8.290 nan 0.000 0.552 150 R N 0.248 120.710 120.500 -0.063 0.000 2.323 150 R HA 0.001 4.340 4.340 -0.002 0.000 0.198 150 R C 2.570 178.856 176.300 -0.024 0.000 0.988 150 R CA 1.121 57.198 56.100 -0.039 0.000 1.041 150 R CB -0.140 30.139 30.300 -0.035 0.000 0.926 150 R HN 0.497 nan 8.270 nan 0.000 0.476 151 T N -2.391 112.149 114.554 -0.024 0.000 3.055 151 T HA -0.082 4.266 4.350 -0.002 0.000 0.265 151 T C 0.685 175.385 174.700 -0.000 0.000 1.111 151 T CA 0.081 62.177 62.100 -0.006 0.000 1.118 151 T CB 0.008 68.878 68.868 0.003 0.000 0.909 151 T HN 0.266 nan 8.240 nan 0.000 0.501 152 Q N 0.738 120.535 119.800 -0.006 0.000 2.453 152 Q HA -0.192 4.146 4.340 -0.002 0.000 0.294 152 Q C -0.853 175.151 176.000 0.008 0.000 1.295 152 Q CA 0.878 56.680 55.803 -0.002 0.000 0.853 152 Q CB -1.862 26.874 28.738 -0.002 0.000 1.193 152 Q HN 0.786 nan 8.270 nan 0.000 0.461 153 D N -1.018 119.391 120.400 0.015 0.000 2.602 153 D HA 0.295 4.933 4.640 -0.002 0.000 0.245 153 D C 0.137 176.460 176.300 0.037 0.000 1.325 153 D CA -0.559 53.456 54.000 0.025 0.000 0.952 153 D CB 0.880 41.697 40.800 0.028 0.000 1.317 153 D HN 0.041 nan 8.370 nan 0.000 0.577 154 I N 3.746 124.338 120.570 0.036 0.000 2.286 154 I HA -0.100 4.069 4.170 -0.002 0.000 0.248 154 I C 1.778 177.934 176.117 0.064 0.000 1.115 154 I CA 1.488 62.817 61.300 0.048 0.000 1.392 154 I CB 0.050 38.074 38.000 0.039 0.000 1.065 154 I HN 0.362 nan 8.210 nan 0.000 0.418 155 K N -0.246 120.187 120.400 0.054 0.000 2.057 155 K HA -0.117 4.201 4.320 -0.002 0.000 0.207 155 K C 2.038 178.685 176.600 0.078 0.000 1.049 155 K CA 2.038 58.361 56.287 0.059 0.000 0.931 155 K CB -0.743 31.784 32.500 0.045 0.000 0.714 155 K HN 0.328 nan 8.250 nan 0.000 0.440 156 T N 0.902 115.503 114.554 0.079 0.000 2.777 156 T HA -0.058 4.291 4.350 -0.002 0.000 0.266 156 T C 1.811 176.605 174.700 0.158 0.000 1.040 156 T CA 1.297 63.460 62.100 0.104 0.000 1.141 156 T CB -0.236 68.680 68.868 0.080 0.000 0.868 156 T HN 0.101 nan 8.240 nan 0.000 0.444 157 I N 1.076 121.733 120.570 0.144 0.000 2.179 157 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 157 I C 2.820 179.099 176.117 0.269 0.000 1.088 157 I CA 1.438 62.866 61.300 0.214 0.000 1.357 157 I CB -0.482 37.610 38.000 0.154 0.000 1.051 157 I HN 0.292 nan 8.210 nan 0.000 0.409 158 Q N 0.577 120.485 119.800 0.182 0.000 2.061 158 Q HA -0.213 4.125 4.340 -0.002 0.000 0.204 158 Q C 2.108 178.189 176.000 0.135 0.000 0.984 158 Q CA 1.695 57.590 55.803 0.153 0.000 0.846 158 Q CB -0.221 28.578 28.738 0.101 0.000 0.902 158 Q HN 0.486 nan 8.270 nan 0.000 0.421 159 N N 0.344 119.117 118.700 0.121 0.000 2.069 159 N HA -0.172 4.567 4.740 -0.002 0.000 0.191 159 N C 1.453 177.008 175.510 0.076 0.000 1.031 159 N CA 1.061 54.160 53.050 0.081 0.000 0.852 159 N CB -0.507 38.025 38.487 0.075 0.000 1.018 159 N HN 0.181 nan 8.380 nan 0.000 0.423 160 F N 1.991 121.943 119.950 0.003 0.000 2.069 160 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 160 F C 2.626 178.322 175.800 -0.174 0.000 1.113 160 F CA 1.441 59.411 58.000 -0.050 0.000 1.214 160 F CB -0.077 38.943 39.000 0.034 0.000 0.978 160 F HN -0.066 nan 8.300 nan 0.000 0.474 161 R N 0.537 121.113 120.500 0.126 0.000 2.096 161 R HA -0.192 4.146 4.340 -0.002 0.000 0.235 161 R C 1.871 178.103 176.300 -0.112 0.000 1.127 161 R CA 1.974 58.021 56.100 -0.088 0.000 0.968 161 R CB -0.640 29.759 30.300 0.166 0.000 0.861 161 R HN 0.457 nan 8.270 nan 0.000 0.440 162 N N 0.068 118.737 118.700 -0.051 0.000 2.443 162 N HA -0.104 4.635 4.740 -0.002 0.000 0.184 162 N C 0.776 176.202 175.510 -0.140 0.000 1.037 162 N CA 0.528 53.542 53.050 -0.060 0.000 0.896 162 N CB 0.020 38.493 38.487 -0.023 0.000 0.959 162 N HN 0.232 nan 8.380 nan 0.000 0.442 163 N N 0.578 119.130 118.700 -0.247 0.000 2.353 163 N HA 0.119 4.858 4.740 -0.002 0.000 0.185 163 N C -0.166 175.111 175.510 -0.389 0.000 1.098 163 N CA 0.162 53.027 53.050 -0.308 0.000 0.872 163 N CB 0.485 38.748 38.487 -0.373 0.000 0.970 163 N HN 0.207 nan 8.380 nan 0.000 0.467 164 I N 1.956 122.249 120.570 -0.462 0.000 2.436 164 I HA -0.032 4.136 4.170 -0.002 0.000 0.289 164 I C 1.624 177.490 176.117 -0.419 0.000 1.083 164 I CA -0.260 60.695 61.300 -0.576 0.000 1.372 164 I CB 0.951 38.409 38.000 -0.903 0.000 1.408 164 I HN -0.128 nan 8.210 nan 0.000 0.516 165 V N 3.425 123.129 119.914 -0.350 0.000 3.354 165 V HA 0.433 4.551 4.120 -0.002 0.000 0.258 165 V C 0.771 176.741 176.094 -0.206 0.000 1.159 165 V CA 0.578 62.745 62.300 -0.222 0.000 1.125 165 V CB -0.149 31.572 31.823 -0.170 0.000 0.774 165 V HN 0.739 nan 8.190 nan 0.000 0.464 166 A N -0.245 122.381 122.820 -0.324 0.000 2.491 166 A HA 0.752 5.071 4.320 -0.002 0.000 0.293 166 A C -1.364 176.003 177.584 -0.361 0.000 1.047 166 A CA -0.396 51.507 52.037 -0.224 0.000 0.735 166 A CB 0.788 19.699 19.000 -0.147 0.000 1.281 166 A HN 0.235 nan 8.150 nan 0.000 0.398 167 F N 2.573 122.496 119.950 -0.045 0.000 2.334 167 F HA 0.482 5.007 4.527 -0.002 0.000 0.367 167 F C 0.737 176.531 175.800 -0.010 0.000 1.115 167 F CA -0.495 57.500 58.000 -0.008 0.000 1.116 167 F CB 1.712 40.733 39.000 0.034 0.000 1.230 167 F HN 0.521 nan 8.300 nan 0.000 0.484 168 V N 2.034 122.006 119.914 0.096 0.000 2.834 168 V HA 0.527 4.646 4.120 -0.002 0.000 0.313 168 V C -1.967 174.168 176.094 0.068 0.000 1.060 168 V CA -1.994 60.329 62.300 0.038 0.000 0.989 168 V CB 1.663 33.450 31.823 -0.061 0.000 1.041 168 V HN 0.397 nan 8.190 nan 0.000 0.459 169 P HA 0.010 nan 4.420 nan 0.000 0.223 169 P C -0.211 177.133 177.300 0.074 0.000 1.151 169 P CA 1.138 64.271 63.100 0.055 0.000 0.787 169 P CB -0.155 31.560 31.700 0.026 0.000 0.788 170 N N -3.671 115.069 118.700 0.066 0.000 3.046 170 N HA 0.153 4.892 4.740 -0.002 0.000 0.243 170 N C 0.296 175.849 175.510 0.071 0.000 1.452 170 N CA -0.729 52.390 53.050 0.114 0.000 0.882 170 N CB -0.181 38.388 38.487 0.138 0.000 1.425 170 N HN -0.460 nan 8.380 nan 0.000 0.517 171 S N -0.896 114.894 115.700 0.151 0.000 2.382 171 S HA -0.037 4.432 4.470 -0.002 0.000 0.228 171 S C 1.776 176.236 174.600 -0.234 0.000 1.027 171 S CA 1.513 59.718 58.200 0.009 0.000 0.991 171 S CB -0.974 62.303 63.200 0.128 0.000 0.823 171 S HN 0.746 nan 8.310 nan 0.000 0.469 172 G N 1.178 110.000 108.800 0.037 0.000 2.440 172 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.218 172 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.218 172 G C 1.562 176.407 174.900 -0.092 0.000 1.154 172 G CA 1.242 46.385 45.100 0.073 0.000 0.767 172 G HN 0.538 nan 8.290 nan 0.000 0.552 173 S N 0.944 116.584 115.700 -0.100 0.000 2.383 173 S HA 0.055 4.523 4.470 -0.002 0.000 0.227 173 S C 2.781 177.206 174.600 -0.292 0.000 1.026 173 S CA 1.078 59.196 58.200 -0.137 0.000 0.981 173 S CB -0.320 62.833 63.200 -0.078 0.000 0.818 173 S HN 0.592 nan 8.310 nan 0.000 0.472 174 A N 2.108 124.643 122.820 -0.476 0.000 1.902 174 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 174 A C 2.097 178.983 177.584 -1.164 0.000 1.181 174 A CA 1.404 52.918 52.037 -0.870 0.000 0.623 174 A CB -0.574 17.694 19.000 -1.219 0.000 0.818 174 A HN 0.393 nan 8.150 nan 0.000 0.443 175 R N 0.090 119.855 120.500 -1.224 0.000 2.083 175 R HA -0.206 4.133 4.340 -0.002 0.000 0.237 175 R C 2.279 178.421 176.300 -0.264 0.000 1.137 175 R CA 2.120 57.722 56.100 -0.830 0.000 0.951 175 R CB -0.313 29.791 30.300 -0.327 0.000 0.851 175 R HN 0.594 nan 8.270 nan 0.000 0.434 176 K N 0.401 120.683 120.400 -0.196 0.000 2.026 176 K HA -0.126 4.193 4.320 -0.002 0.000 0.208 176 K C 2.212 178.757 176.600 -0.090 0.000 1.048 176 K CA 1.100 57.340 56.287 -0.078 0.000 0.929 176 K CB -0.224 32.244 32.500 -0.054 0.000 0.713 176 K HN 0.167 nan 8.250 nan 0.000 0.439 177 L N 0.944 122.076 121.223 -0.153 0.000 2.017 177 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 177 L C 2.116 178.929 176.870 -0.095 0.000 1.073 177 L CA 1.784 56.544 54.840 -0.132 0.000 0.745 177 L CB -0.836 41.120 42.059 -0.173 0.000 0.894 177 L HN 0.280 nan 8.230 nan 0.000 0.432 178 F N 0.943 120.732 119.950 -0.268 0.000 2.134 178 F HA -0.206 4.320 4.527 -0.002 0.000 0.299 178 F C 2.395 178.155 175.800 -0.067 0.000 1.097 178 F CA 1.838 59.742 58.000 -0.160 0.000 1.264 178 F CB -0.196 38.704 39.000 -0.165 0.000 1.001 178 F HN 0.149 nan 8.300 nan 0.000 0.479 179 A N -0.424 122.422 122.820 0.042 0.000 2.015 179 A HA -0.190 4.128 4.320 -0.002 0.000 0.219 179 A C 1.934 179.467 177.584 -0.085 0.000 1.163 179 A CA 1.492 53.531 52.037 0.003 0.000 0.646 179 A CB -0.692 18.367 19.000 0.098 0.000 0.806 179 A HN 0.624 nan 8.150 nan 0.000 0.448 180 Q N -0.400 119.344 119.800 -0.094 0.000 2.365 180 Q HA 0.040 4.379 4.340 -0.002 0.000 0.203 180 Q C -0.616 175.308 176.000 -0.127 0.000 0.929 180 Q CA 0.167 55.916 55.803 -0.089 0.000 0.948 180 Q CB 0.254 28.951 28.738 -0.067 0.000 1.043 180 Q HN 0.524 nan 8.270 nan 0.000 0.505 181 D N 0.195 120.471 120.400 -0.206 0.000 2.800 181 D HA -0.209 4.429 4.640 -0.002 0.000 0.232 181 D C 0.097 176.296 176.300 -0.170 0.000 1.137 181 D CA 0.876 54.738 54.000 -0.229 0.000 0.718 181 D CB -0.897 39.803 40.800 -0.167 0.000 1.084 181 D HN 0.509 nan 8.370 nan 0.000 0.432 182 Q N -1.067 118.640 119.800 -0.155 0.000 2.319 182 Q HA 0.382 4.721 4.340 -0.002 0.000 0.202 182 Q C 0.605 176.538 176.000 -0.110 0.000 0.896 182 Q CA 0.664 56.397 55.803 -0.116 0.000 0.942 182 Q CB 1.065 29.744 28.738 -0.098 0.000 1.083 182 Q HN 0.361 nan 8.270 nan 0.000 0.510 183 A N -0.011 122.739 122.820 -0.117 0.000 2.486 183 A HA 0.325 4.644 4.320 -0.002 0.000 0.300 183 A C -0.620 176.940 177.584 -0.041 0.000 1.048 183 A CA -0.692 51.310 52.037 -0.058 0.000 0.696 183 A CB 1.279 20.284 19.000 0.010 0.000 1.278 183 A HN -0.022 nan 8.150 nan 0.000 0.405 184 D N 0.703 121.094 120.400 -0.015 0.000 2.213 184 D HA 0.261 4.899 4.640 -0.002 0.000 0.205 184 D C 0.746 177.140 176.300 0.157 0.000 0.961 184 D CA 1.769 55.779 54.000 0.016 0.000 0.853 184 D CB 0.445 41.232 40.800 -0.022 0.000 0.967 184 D HN 0.741 nan 8.370 nan 0.000 0.496 185 A N 0.297 123.212 122.820 0.159 0.000 2.455 185 A HA 0.442 4.760 4.320 -0.002 0.000 0.300 185 A C -2.031 175.672 177.584 0.200 0.000 1.040 185 A CA -0.621 51.522 52.037 0.177 0.000 0.697 185 A CB 1.765 20.786 19.000 0.034 0.000 1.265 185 A HN 0.109 nan 8.150 nan 0.000 0.407 186 W N 5.072 126.313 121.300 -0.098 0.000 2.475 186 W HA 0.593 5.252 4.660 -0.003 0.000 0.320 186 W C -1.550 174.828 176.519 -0.235 0.000 1.022 186 W CA -1.758 55.458 57.345 -0.214 0.000 1.240 186 W CB 0.753 29.967 29.460 -0.411 0.000 1.328 186 W HN 0.446 nan 8.180 nan 0.000 0.439 187 I N 6.937 127.530 120.570 0.038 0.000 2.421 187 I HA 0.151 4.320 4.170 -0.002 0.000 0.291 187 I C 0.723 176.547 176.117 -0.489 0.000 1.089 187 I CA 0.521 61.712 61.300 -0.181 0.000 1.354 187 I CB -0.232 37.764 38.000 -0.008 0.000 1.413 187 I HN 0.520 nan 8.210 nan 0.000 0.513 188 T N 5.566 119.629 114.554 -0.819 0.000 2.572 188 T HA 0.579 4.928 4.350 -0.002 0.000 0.274 188 T C -1.749 172.417 174.700 -0.889 0.000 0.949 188 T CA -0.468 60.992 62.100 -1.067 0.000 1.126 188 T CB 0.768 68.551 68.868 -1.808 0.000 1.478 188 T HN 0.418 nan 8.240 nan 0.000 0.492 189 W N 0.704 121.892 121.300 -0.187 0.000 2.689 189 W HA 0.535 5.194 4.660 -0.003 0.000 0.340 189 W C 1.082 177.534 176.519 -0.111 0.000 1.060 189 W CA -0.847 56.453 57.345 -0.076 0.000 1.218 189 W CB 0.933 30.425 29.460 0.054 0.000 1.410 189 W HN 0.548 nan 8.180 nan 0.000 0.528 190 I N 2.342 122.978 120.570 0.110 0.000 2.248 190 I HA -0.343 3.825 4.170 -0.002 0.000 0.248 190 I C 2.146 178.245 176.117 -0.030 0.000 1.107 190 I CA 2.190 63.483 61.300 -0.013 0.000 1.373 190 I CB -0.538 37.436 38.000 -0.045 0.000 1.055 190 I HN 0.553 nan 8.210 nan 0.000 0.418 191 D N -1.172 119.173 120.400 -0.091 0.000 2.178 191 D HA -0.291 4.347 4.640 -0.002 0.000 0.201 191 D C 2.000 178.308 176.300 0.013 0.000 0.980 191 D CA 1.252 55.192 54.000 -0.101 0.000 0.842 191 D CB -1.037 39.597 40.800 -0.276 0.000 0.948 191 D HN 0.549 nan 8.370 nan 0.000 0.472 192 W N 1.434 122.749 121.300 0.024 0.000 2.374 192 W HA -0.098 4.560 4.660 -0.003 0.000 0.288 192 W C 3.135 179.641 176.519 -0.021 0.000 1.218 192 W CA 1.451 58.810 57.345 0.024 0.000 1.245 192 W CB -0.288 29.107 29.460 -0.109 0.000 1.126 192 W HN -0.017 nan 8.180 nan 0.000 0.545 193 S N 0.031 115.802 115.700 0.118 0.000 2.357 193 S HA -0.137 4.331 4.470 -0.002 0.000 0.221 193 S C 2.049 176.680 174.600 0.051 0.000 1.031 193 S CA 1.064 59.295 58.200 0.052 0.000 0.982 193 S CB -0.244 62.945 63.200 -0.019 0.000 0.853 193 S HN -0.013 nan 8.310 nan 0.000 0.458 194 K N 1.334 121.750 120.400 0.027 0.000 2.103 194 K HA 0.057 4.375 4.320 -0.002 0.000 0.207 194 K C 2.258 178.872 176.600 0.023 0.000 1.048 194 K CA 1.278 57.558 56.287 -0.012 0.000 0.930 194 K CB -0.786 31.688 32.500 -0.043 0.000 0.716 194 K HN 0.356 nan 8.250 nan 0.000 0.444 195 S N 1.045 116.810 115.700 0.107 0.000 2.461 195 S HA 0.021 4.490 4.470 -0.002 0.000 0.228 195 S C 0.599 175.263 174.600 0.108 0.000 1.005 195 S CA 0.398 58.674 58.200 0.127 0.000 0.942 195 S CB 0.073 63.270 63.200 -0.005 0.000 0.776 195 S HN 0.283 nan 8.310 nan 0.000 0.514 196 N N 1.072 119.853 118.700 0.135 0.000 2.703 196 N HA 0.176 4.915 4.740 -0.002 0.000 0.283 196 N C -2.517 173.074 175.510 0.136 0.000 1.851 196 N CA -0.889 52.262 53.050 0.169 0.000 0.826 196 N CB 1.394 40.049 38.487 0.280 0.000 1.239 196 N HN 0.165 nan 8.380 nan 0.000 0.495 197 P HA -0.105 nan 4.420 nan 0.000 0.218 197 P C 0.419 177.769 177.300 0.083 0.000 1.148 197 P CA 1.342 64.479 63.100 0.063 0.000 0.822 197 P CB 0.498 32.215 31.700 0.030 0.000 0.784 198 D N -0.427 120.032 120.400 0.098 0.000 2.348 198 D HA -0.007 4.631 4.640 -0.002 0.000 0.211 198 D C 1.814 178.198 176.300 0.140 0.000 0.998 198 D CA 0.415 54.475 54.000 0.101 0.000 0.873 198 D CB -0.390 40.461 40.800 0.085 0.000 0.925 198 D HN 0.343 nan 8.370 nan 0.000 0.524 199 I N -2.212 118.473 120.570 0.191 0.000 3.059 199 I HA 0.289 4.458 4.170 -0.002 0.000 0.270 199 I C 1.060 177.402 176.117 0.375 0.000 1.238 199 I CA 0.439 61.905 61.300 0.277 0.000 1.478 199 I CB 0.184 38.392 38.000 0.347 0.000 1.097 199 I HN -0.108 nan 8.210 nan 0.000 0.455 200 G N -0.631 108.340 108.800 0.285 0.000 2.488 200 G HA2 0.518 4.477 3.960 -0.002 0.000 0.301 200 G HA3 0.518 4.477 3.960 -0.002 0.000 0.301 200 G C -1.398 173.599 174.900 0.162 0.000 1.339 200 G CA -0.474 44.811 45.100 0.309 0.000 0.803 200 G HN -0.078 nan 8.290 nan 0.000 0.482 201 T N 0.879 115.518 114.554 0.142 0.000 2.786 201 T HA 0.660 5.009 4.350 -0.002 0.000 0.283 201 T C 0.391 175.112 174.700 0.034 0.000 0.992 201 T CA 0.288 62.432 62.100 0.074 0.000 0.954 201 T CB 1.241 70.150 68.868 0.068 0.000 0.934 201 T HN 1.115 nan 8.240 nan 0.000 0.440 202 A N 3.349 126.170 122.820 0.002 0.000 2.401 202 A HA 0.609 4.927 4.320 -0.002 0.000 0.259 202 A C -0.094 177.478 177.584 -0.020 0.000 1.103 202 A CA -0.372 51.644 52.037 -0.034 0.000 0.789 202 A CB 0.244 19.218 19.000 -0.044 0.000 1.035 202 A HN 0.680 nan 8.150 nan 0.000 0.491 203 V N 2.463 122.358 119.914 -0.032 0.000 2.444 203 V HA 0.551 4.669 4.120 -0.002 0.000 0.294 203 V C 0.691 176.768 176.094 -0.027 0.000 1.022 203 V CA -0.411 61.879 62.300 -0.017 0.000 0.850 203 V CB 1.277 33.098 31.823 -0.004 0.000 0.992 203 V HN 1.204 nan 8.190 nan 0.000 0.426 204 A N 5.977 128.788 122.820 -0.015 0.000 2.462 204 A HA 0.614 4.933 4.320 -0.002 0.000 0.243 204 A C -0.153 177.422 177.584 -0.016 0.000 1.076 204 A CA -0.034 51.994 52.037 -0.015 0.000 0.773 204 A CB 0.043 19.045 19.000 0.003 0.000 1.010 204 A HN 0.772 nan 8.150 nan 0.000 0.493 205 I N 1.231 121.783 120.570 -0.031 0.000 2.472 205 I HA 0.134 4.302 4.170 -0.002 0.000 0.290 205 I C 0.213 176.320 176.117 -0.016 0.000 1.016 205 I CA -0.434 60.847 61.300 -0.031 0.000 1.348 205 I CB 1.075 39.035 38.000 -0.066 0.000 1.417 205 I HN 0.700 nan 8.210 nan 0.000 0.521 206 E N 5.511 125.708 120.200 -0.005 0.000 2.900 206 E HA -0.126 4.223 4.350 -0.002 0.000 0.259 206 E C 0.675 177.280 176.600 0.008 0.000 0.918 206 E CA 0.396 56.800 56.400 0.006 0.000 0.960 206 E CB 0.174 29.878 29.700 0.006 0.000 0.908 206 E HN 0.314 nan 8.360 nan 0.000 0.511 207 K N 2.795 123.214 120.400 0.032 0.000 2.211 207 K HA -0.165 4.154 4.320 -0.002 0.000 0.204 207 K C 0.932 177.569 176.600 0.060 0.000 1.047 207 K CA 1.376 57.701 56.287 0.063 0.000 0.935 207 K CB 0.019 32.566 32.500 0.079 0.000 0.728 207 K HN 0.650 nan 8.250 nan 0.000 0.452 208 D N -0.171 120.250 120.400 0.035 0.000 2.349 208 D HA -0.075 4.564 4.640 -0.002 0.000 0.224 208 D C 1.555 177.862 176.300 0.012 0.000 1.029 208 D CA 0.365 54.382 54.000 0.028 0.000 0.879 208 D CB 0.037 40.849 40.800 0.020 0.000 0.906 208 D HN 0.202 nan 8.370 nan 0.000 0.528 209 L N -0.071 121.151 121.223 -0.003 0.000 2.685 209 L HA 0.202 4.541 4.340 -0.002 0.000 0.235 209 L C 1.101 177.939 176.870 -0.053 0.000 1.070 209 L CA -0.178 54.645 54.840 -0.030 0.000 0.888 209 L CB 0.715 42.749 42.059 -0.041 0.000 1.203 209 L HN -0.132 nan 8.230 nan 0.000 0.499 210 V N 2.304 122.176 119.914 -0.071 0.000 2.872 210 V HA 0.094 4.213 4.120 -0.002 0.000 0.307 210 V C 0.024 175.995 176.094 -0.204 0.000 1.072 210 V CA -0.254 61.946 62.300 -0.168 0.000 1.148 210 V CB 1.527 33.199 31.823 -0.251 0.000 0.954 210 V HN 0.062 nan 8.190 nan 0.000 0.490 211 V N 4.725 124.509 119.914 -0.217 0.000 2.815 211 V HA 0.670 4.788 4.120 -0.002 0.000 0.314 211 V C -1.244 174.742 176.094 -0.181 0.000 1.064 211 V CA -0.929 61.308 62.300 -0.105 0.000 0.952 211 V CB 1.695 33.555 31.823 0.062 0.000 1.020 211 V HN 0.721 nan 8.190 nan 0.000 0.439 212 Y N 1.792 122.189 120.300 0.162 0.000 2.350 212 Y HA 0.784 5.332 4.550 -0.003 0.000 0.338 212 Y C 0.459 176.425 175.900 0.110 0.000 0.961 212 Y CA -0.657 57.547 58.100 0.173 0.000 1.100 212 Y CB 1.921 40.388 38.460 0.012 0.000 1.179 212 Y HN 0.594 nan 8.280 nan 0.000 0.454 213 R N 0.521 121.098 120.500 0.129 0.000 2.892 213 R HA 0.675 5.014 4.340 -0.002 0.000 0.265 213 R C -0.537 175.794 176.300 0.052 0.000 1.025 213 R CA -1.011 55.081 56.100 -0.013 0.000 0.982 213 R CB 2.035 32.215 30.300 -0.200 0.000 1.185 213 R HN 0.743 nan 8.270 nan 0.000 0.484 214 T N -1.548 113.078 114.554 0.120 0.000 2.943 214 T HA 0.458 4.806 4.350 -0.002 0.000 0.284 214 T C -0.418 174.472 174.700 0.316 0.000 1.015 214 T CA -0.637 61.616 62.100 0.256 0.000 1.042 214 T CB 1.025 69.989 68.868 0.160 0.000 1.055 214 T HN 0.393 nan 8.240 nan 0.000 0.500 215 F N 2.813 122.892 119.950 0.215 0.000 2.399 215 F HA 0.618 5.144 4.527 -0.002 0.000 0.334 215 F C -0.323 175.465 175.800 -0.020 0.000 1.097 215 F CA -0.641 57.355 58.000 -0.007 0.000 1.076 215 F CB 0.960 39.690 39.000 -0.450 0.000 1.162 215 F HN 0.947 nan 8.300 nan 0.000 0.495 216 N N 3.481 121.624 118.700 -0.929 0.000 2.525 216 N HA 0.664 5.402 4.740 -0.002 0.000 0.270 216 N C -1.761 173.277 175.510 -0.786 0.000 1.321 216 N CA -0.732 51.920 53.050 -0.663 0.000 0.797 216 N CB 1.980 40.301 38.487 -0.276 0.000 1.529 216 N HN 0.491 nan 8.380 nan 0.000 0.491 217 V N -2.747 116.938 119.914 -0.380 0.000 3.007 217 V HA 0.748 4.866 4.120 -0.002 0.000 0.311 217 V C -0.763 175.290 176.094 -0.069 0.000 1.120 217 V CA -0.862 61.331 62.300 -0.177 0.000 0.980 217 V CB 1.722 33.519 31.823 -0.043 0.000 1.033 217 V HN 0.903 nan 8.190 nan 0.000 0.429 218 I N 2.293 122.862 120.570 -0.002 0.000 2.534 218 I HA 0.841 5.010 4.170 -0.002 0.000 0.288 218 I C 0.058 176.299 176.117 0.206 0.000 1.077 218 I CA -0.692 60.655 61.300 0.077 0.000 1.051 218 I CB 1.724 39.767 38.000 0.070 0.000 1.234 218 I HN 1.155 nan 8.210 nan 0.000 0.425 219 A N 7.279 130.202 122.820 0.171 0.000 2.327 219 A HA 0.448 4.767 4.320 -0.002 0.000 0.283 219 A C -0.237 177.376 177.584 0.048 0.000 1.127 219 A CA -0.625 51.502 52.037 0.150 0.000 0.810 219 A CB 0.557 19.599 19.000 0.070 0.000 1.066 219 A HN 0.787 nan 8.150 nan 0.000 0.492 220 K N 2.251 122.532 120.400 -0.198 0.000 2.336 220 K HA 0.122 4.441 4.320 -0.002 0.000 0.262 220 K C -0.546 175.809 176.600 -0.409 0.000 0.992 220 K CA -0.267 55.496 56.287 -0.873 0.000 0.927 220 K CB 0.486 32.461 32.500 -0.875 0.000 0.956 220 K HN 0.538 nan 8.250 nan 0.000 0.495 221 E N 0.776 120.732 120.200 -0.407 0.000 2.465 221 E HA 0.013 4.361 4.350 -0.002 0.000 0.260 221 E C 0.836 177.347 176.600 -0.149 0.000 0.980 221 E CA 1.365 57.650 56.400 -0.192 0.000 0.927 221 E CB 0.537 30.152 29.700 -0.142 0.000 0.934 221 E HN 0.930 nan 8.360 nan 0.000 0.459 222 G N 2.245 110.992 108.800 -0.088 0.000 2.147 222 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.244 222 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.244 222 G C 0.514 175.382 174.900 -0.053 0.000 1.005 222 G CA 0.131 45.195 45.100 -0.060 0.000 0.713 222 G HN 0.812 nan 8.290 nan 0.000 0.515 223 A N 0.291 123.076 122.820 -0.059 0.000 2.565 223 A HA 0.545 4.863 4.320 -0.002 0.000 0.237 223 A C 1.310 178.891 177.584 -0.006 0.000 1.053 223 A CA 1.096 53.114 52.037 -0.033 0.000 0.755 223 A CB 0.115 19.105 19.000 -0.016 0.000 0.980 223 A HN 2.146 nan 8.150 nan 0.000 0.506 224 S N 2.108 117.812 115.700 0.006 0.000 2.589 224 S HA 0.162 4.631 4.470 -0.002 0.000 0.265 224 S C 1.215 175.834 174.600 0.031 0.000 1.342 224 S CA -0.012 58.198 58.200 0.017 0.000 1.005 224 S CB 0.882 64.094 63.200 0.020 0.000 0.909 224 S HN 0.730 nan 8.310 nan 0.000 0.555 225 K N 0.795 121.215 120.400 0.033 0.000 2.063 225 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 225 K C 1.756 178.397 176.600 0.069 0.000 1.048 225 K CA 1.867 58.181 56.287 0.045 0.000 0.928 225 K CB -0.597 31.926 32.500 0.038 0.000 0.713 225 K HN 0.750 nan 8.250 nan 0.000 0.442 226 E N -0.366 119.876 120.200 0.069 0.000 2.085 226 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 226 E C 1.998 178.669 176.600 0.119 0.000 0.994 226 E CA 1.770 58.230 56.400 0.101 0.000 0.801 226 E CB -0.486 29.259 29.700 0.075 0.000 0.743 226 E HN 0.276 nan 8.360 nan 0.000 0.453 227 T N 0.914 115.520 114.554 0.086 0.000 2.708 227 T HA -0.185 4.164 4.350 -0.002 0.000 0.266 227 T C 1.783 176.557 174.700 0.123 0.000 1.037 227 T CA 1.474 63.634 62.100 0.100 0.000 1.146 227 T CB -0.258 68.652 68.868 0.069 0.000 0.865 227 T HN 0.218 nan 8.240 nan 0.000 0.435 228 Q N 0.575 120.428 119.800 0.088 0.000 2.124 228 Q HA -0.142 4.196 4.340 -0.002 0.000 0.202 228 Q C 2.104 178.156 176.000 0.087 0.000 0.977 228 Q CA 1.321 57.168 55.803 0.074 0.000 0.850 228 Q CB -0.179 28.591 28.738 0.052 0.000 0.901 228 Q HN 0.441 nan 8.270 nan 0.000 0.429 229 D N 0.080 120.551 120.400 0.118 0.000 2.117 229 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 229 D C 1.448 177.826 176.300 0.130 0.000 0.987 229 D CA 0.816 54.909 54.000 0.154 0.000 0.829 229 D CB -0.225 40.704 40.800 0.215 0.000 0.961 229 D HN 0.140 nan 8.370 nan 0.000 0.460 230 F N 1.233 121.120 119.950 -0.104 0.000 2.146 230 F HA -0.053 4.473 4.527 -0.002 0.000 0.298 230 F C 2.126 177.849 175.800 -0.128 0.000 1.096 230 F CA 0.839 58.612 58.000 -0.378 0.000 1.275 230 F CB -0.232 38.519 39.000 -0.416 0.000 1.008 230 F HN -0.127 nan 8.300 nan 0.000 0.480 231 I N 0.213 120.757 120.570 -0.043 0.000 2.208 231 I HA -0.358 3.811 4.170 -0.002 0.000 0.245 231 I C 2.677 178.733 176.117 -0.102 0.000 1.097 231 I CA 1.317 62.571 61.300 -0.077 0.000 1.363 231 I CB -1.010 37.005 38.000 0.025 0.000 1.051 231 I HN 0.231 nan 8.210 nan 0.000 0.413 232 A N 0.046 122.844 122.820 -0.037 0.000 1.940 232 A HA -0.297 4.021 4.320 -0.002 0.000 0.219 232 A C 2.272 179.842 177.584 -0.023 0.000 1.176 232 A CA 1.567 53.597 52.037 -0.011 0.000 0.631 232 A CB -1.069 17.957 19.000 0.043 0.000 0.814 232 A HN 0.537 nan 8.150 nan 0.000 0.446 233 Y N 0.547 120.730 120.300 -0.196 0.000 2.333 233 Y HA -0.088 4.461 4.550 -0.002 0.000 0.290 233 Y C 1.778 177.537 175.900 -0.235 0.000 1.144 233 Y CA 1.354 59.333 58.100 -0.201 0.000 1.228 233 Y CB -0.227 38.044 38.460 -0.314 0.000 0.985 233 Y HN 0.236 nan 8.280 nan 0.000 0.542 234 L N -0.967 120.080 121.223 -0.293 0.000 2.450 234 L HA -0.162 4.177 4.340 -0.002 0.000 0.224 234 L C 1.632 178.487 176.870 -0.025 0.000 1.149 234 L CA 1.205 55.952 54.840 -0.155 0.000 0.816 234 L CB -0.382 41.635 42.059 -0.070 0.000 0.932 234 L HN 0.094 nan 8.230 nan 0.000 0.449 235 S N -1.190 114.447 115.700 -0.105 0.000 2.578 235 S HA 0.076 4.545 4.470 -0.002 0.000 0.231 235 S C 0.821 175.364 174.600 -0.096 0.000 0.994 235 S CA -0.293 57.857 58.200 -0.083 0.000 0.956 235 S CB 0.280 63.417 63.200 -0.104 0.000 0.870 235 S HN 0.472 nan 8.310 nan 0.000 0.494 236 S N 1.076 116.658 115.700 -0.197 0.000 2.614 236 S HA 0.375 4.844 4.470 -0.002 0.000 0.265 236 S C 0.966 175.471 174.600 -0.158 0.000 1.303 236 S CA -0.528 57.546 58.200 -0.211 0.000 1.000 236 S CB 1.018 63.973 63.200 -0.410 0.000 0.935 236 S HN 0.134 nan 8.310 nan 0.000 0.551 237 K N 0.944 121.286 120.400 -0.097 0.000 2.103 237 K HA -0.138 4.180 4.320 -0.002 0.000 0.207 237 K C 1.953 178.507 176.600 -0.076 0.000 1.048 237 K CA 1.976 58.230 56.287 -0.054 0.000 0.930 237 K CB -0.339 32.145 32.500 -0.026 0.000 0.716 237 K HN 0.796 nan 8.250 nan 0.000 0.444 238 E N -0.590 119.531 120.200 -0.131 0.000 2.072 238 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 238 E C 1.977 178.477 176.600 -0.166 0.000 0.985 238 E CA 1.057 57.388 56.400 -0.115 0.000 0.801 238 E CB -0.156 29.516 29.700 -0.048 0.000 0.750 238 E HN 0.443 nan 8.360 nan 0.000 0.452 239 A N 1.685 124.318 122.820 -0.311 0.000 1.898 239 A HA -0.191 4.127 4.320 -0.002 0.000 0.216 239 A C 1.940 179.518 177.584 -0.010 0.000 1.181 239 A CA 1.311 53.208 52.037 -0.234 0.000 0.620 239 A CB -0.255 18.571 19.000 -0.289 0.000 0.819 239 A HN 0.031 nan 8.150 nan 0.000 0.442 240 K N -0.545 119.887 120.400 0.055 0.000 2.074 240 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 240 K C 2.095 178.722 176.600 0.046 0.000 1.048 240 K CA 1.645 58.008 56.287 0.127 0.000 0.926 240 K CB -0.106 32.470 32.500 0.127 0.000 0.713 240 K HN 0.457 nan 8.250 nan 0.000 0.444 241 E N 1.362 121.559 120.200 -0.005 0.000 2.077 241 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 241 E C 1.709 178.282 176.600 -0.044 0.000 0.989 241 E CA 1.187 57.575 56.400 -0.020 0.000 0.800 241 E CB -0.143 29.540 29.700 -0.029 0.000 0.746 241 E HN 0.265 nan 8.360 nan 0.000 0.452 242 I N -0.355 120.159 120.570 -0.092 0.000 2.202 242 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 242 I C 1.891 177.946 176.117 -0.104 0.000 1.091 242 I CA 0.871 62.094 61.300 -0.128 0.000 1.368 242 I CB -0.339 37.521 38.000 -0.234 0.000 1.058 242 I HN 0.073 nan 8.210 nan 0.000 0.410 243 F N 1.327 121.138 119.950 -0.231 0.000 2.091 243 F HA -0.282 4.245 4.527 -0.001 0.000 0.299 243 F C 2.604 178.383 175.800 -0.034 0.000 1.103 243 F CA 1.806 59.617 58.000 -0.313 0.000 1.228 243 F CB -0.599 37.840 39.000 -0.936 0.000 0.984 243 F HN -0.040 nan 8.300 nan 0.000 0.477 244 K N 1.010 121.468 120.400 0.096 0.000 2.063 244 K HA -0.285 4.033 4.320 -0.002 0.000 0.208 244 K C 2.202 178.811 176.600 0.015 0.000 1.048 244 K CA 1.895 58.214 56.287 0.053 0.000 0.928 244 K CB -0.241 32.271 32.500 0.020 0.000 0.713 244 K HN 0.247 nan 8.250 nan 0.000 0.442 245 K N -0.465 119.916 120.400 -0.031 0.000 2.152 245 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 245 K C 1.048 177.488 176.600 -0.266 0.000 1.048 245 K CA 1.621 57.801 56.287 -0.177 0.000 0.933 245 K CB -0.160 32.173 32.500 -0.278 0.000 0.721 245 K HN 0.240 nan 8.250 nan 0.000 0.447 246 Y N -0.546 119.746 120.300 -0.014 0.000 2.457 246 Y HA 0.250 4.798 4.550 -0.002 0.000 0.263 246 Y C 1.330 177.148 175.900 -0.136 0.000 1.164 246 Y CA 0.386 58.476 58.100 -0.018 0.000 1.274 246 Y CB 1.217 39.734 38.460 0.095 0.000 1.097 246 Y HN 0.385 nan 8.280 nan 0.000 0.523 247 G N -1.526 107.265 108.800 -0.015 0.000 2.179 247 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.220 247 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.220 247 G C -0.304 174.467 174.900 -0.214 0.000 0.990 247 G CA -0.573 44.439 45.100 -0.146 0.000 0.646 247 G HN 0.253 nan 8.290 nan 0.000 0.517 248 W N 1.226 122.493 121.300 -0.056 0.000 2.287 248 W HA 0.780 5.438 4.660 -0.003 0.000 0.313 248 W C 0.969 177.354 176.519 -0.223 0.000 1.267 248 W CA -0.487 56.767 57.345 -0.152 0.000 1.201 248 W CB 0.528 29.855 29.460 -0.223 0.000 1.196 248 W HN 0.133 nan 8.180 nan 0.000 0.536 249 R N 1.267 121.648 120.500 -0.199 0.000 2.939 249 R HA 0.361 4.699 4.340 -0.002 0.000 0.254 249 R C 0.616 176.613 176.300 -0.506 0.000 1.123 249 R CA -0.851 55.012 56.100 -0.396 0.000 1.020 249 R CB 2.021 31.939 30.300 -0.635 0.000 1.206 249 R HN 0.490 nan 8.270 nan 0.000 0.491 250 E N -0.305 119.735 120.200 -0.267 0.000 2.306 250 E HA 0.142 4.490 4.350 -0.002 0.000 0.201 250 E C -0.709 175.830 176.600 -0.102 0.000 0.874 250 E CA 0.040 56.309 56.400 -0.217 0.000 0.972 250 E CB 0.454 30.009 29.700 -0.242 0.000 0.957 250 E HN 0.520 nan 8.360 nan 0.000 0.492 251 H N 0.000 119.194 119.070 0.207 0.000 2.539 251 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 251 H CA 0.000 56.098 56.048 0.083 0.000 1.023 251 H CB 0.000 29.780 29.762 0.030 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496