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 3kbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYQPTPEDR FTFGLWTVGW QGRDPFGDAT RRALDPVESV RRLAELGAHG DATA SEQUENCE VTFHDDDLIP FGSSDSEREE HVKRFRQALD DTGMKVPMAT TNLFTHPVFK DATA SEQUENCE DGGFTANDRD VRRYALRKTI RNIDLAVELG AETYVAWGGR EGAESGGAKD DATA SEQUENCE VRDALDRMKE AFDLLGEYVT SQGYDIRFAI EPKPNEPRGD ILLPTVGHAL DATA SEQUENCE AFIERLERPE LYGVNPEVGH EQMAGLNFPH GIAQALWAGK LFHIDLNGQN DATA SEQUENCE GIKYDQDLRF GAGDLRAAFW LVDLLESAGY SGPRHFDFKP PRTEDFDGVW DATA SEQUENCE ASAAGCMRNY LILKERAAAF RADPEVQEAL RASRLDELAR PTAADGLQAL DATA SEQUENCE LDDRSAFEEF DVDAAAARGM AFERLDQLAM DHLLGARG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.085 176.300 -0.359 0.000 1.140 1 M CA 0.000 55.164 55.300 -0.226 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.142 0.000 1.302 2 N N 1.908 120.331 118.700 -0.461 0.000 2.284 2 N HA 0.766 5.508 4.740 0.003 0.000 0.289 2 N C -1.925 173.287 175.510 -0.496 0.000 1.179 2 N CA -0.357 52.434 53.050 -0.432 0.000 0.774 2 N CB 2.050 40.475 38.487 -0.102 0.000 1.548 2 N HN 0.662 nan 8.380 nan 0.000 0.473 3 Y N 0.326 120.667 120.300 0.067 0.000 2.578 3 Y HA 0.328 4.881 4.550 0.005 0.000 0.317 3 Y C -0.389 175.569 175.900 0.096 0.000 0.940 3 Y CA -0.545 57.608 58.100 0.089 0.000 1.174 3 Y CB 0.401 38.908 38.460 0.077 0.000 1.198 3 Y HN 0.277 nan 8.280 nan 0.000 0.597 4 Q N 3.220 123.126 119.800 0.177 0.000 2.314 4 Q HA 0.287 4.629 4.340 0.003 0.000 0.257 4 Q C -2.341 173.771 176.000 0.187 0.000 0.975 4 Q CA -1.665 54.227 55.803 0.148 0.000 0.933 4 Q CB 1.533 30.324 28.738 0.088 0.000 1.195 4 Q HN 0.248 nan 8.270 nan 0.000 0.426 5 P HA 0.169 nan 4.420 nan 0.000 0.277 5 P C -0.493 176.935 177.300 0.214 0.000 1.240 5 P CA -0.176 63.111 63.100 0.313 0.000 0.798 5 P CB 0.916 32.872 31.700 0.426 0.000 0.979 6 T N -2.857 111.805 114.554 0.179 0.000 2.916 6 T HA 0.443 4.795 4.350 0.003 0.000 0.292 6 T C -2.267 172.498 174.700 0.108 0.000 1.055 6 T CA -2.253 59.918 62.100 0.118 0.000 1.009 6 T CB 1.345 70.255 68.868 0.069 0.000 1.118 6 T HN 0.000 nan 8.240 nan 0.000 0.497 7 P HA -0.090 nan 4.420 nan 0.000 0.220 7 P C 0.906 178.248 177.300 0.071 0.000 1.144 7 P CA 1.065 64.257 63.100 0.154 0.000 0.800 7 P CB 0.001 31.790 31.700 0.148 0.000 0.772 8 E N -0.724 119.474 120.200 -0.003 0.000 2.268 8 E HA -0.142 4.210 4.350 0.003 0.000 0.195 8 E C 1.363 177.833 176.600 -0.217 0.000 0.995 8 E CA 0.860 57.207 56.400 -0.087 0.000 0.836 8 E CB -0.715 28.951 29.700 -0.056 0.000 0.763 8 E HN 0.326 nan 8.360 nan 0.000 0.491 9 D N 0.205 120.441 120.400 -0.273 0.000 2.363 9 D HA -0.024 4.618 4.640 0.003 0.000 0.220 9 D C 0.210 176.000 176.300 -0.849 0.000 0.994 9 D CA 0.265 53.916 54.000 -0.583 0.000 0.890 9 D CB 0.229 40.589 40.800 -0.733 0.000 0.906 9 D HN 0.001 nan 8.370 nan 0.000 0.530 10 R N -0.268 119.877 120.500 -0.593 0.000 3.651 10 R HA -0.181 4.161 4.340 0.003 0.000 0.292 10 R C -0.787 175.283 176.300 -0.384 0.000 1.161 10 R CA 0.266 55.985 56.100 -0.635 0.000 0.787 10 R CB -2.556 27.356 30.300 -0.648 0.000 1.249 10 R HN 0.130 nan 8.270 nan 0.000 0.476 11 F N 0.821 120.743 119.950 -0.047 0.000 2.427 11 F HA 0.303 4.831 4.527 0.002 0.000 0.352 11 F C 1.557 177.424 175.800 0.112 0.000 1.100 11 F CA 0.059 58.048 58.000 -0.019 0.000 1.191 11 F CB 1.134 40.236 39.000 0.169 0.000 1.128 11 F HN 0.023 nan 8.300 nan 0.000 0.533 12 T N 0.085 114.731 114.554 0.154 0.000 2.906 12 T HA 0.822 5.174 4.350 0.003 0.000 0.295 12 T C -1.130 173.569 174.700 -0.002 0.000 1.075 12 T CA -0.831 61.422 62.100 0.256 0.000 1.005 12 T CB 1.730 70.798 68.868 0.333 0.000 1.136 12 T HN 0.174 nan 8.240 nan 0.000 0.498 13 F N -0.240 119.869 119.950 0.265 0.000 2.578 13 F HA 0.672 5.200 4.527 0.003 0.000 0.311 13 F C 0.808 176.615 175.800 0.013 0.000 1.094 13 F CA -0.798 57.252 58.000 0.084 0.000 0.923 13 F CB 2.237 41.331 39.000 0.157 0.000 1.230 13 F HN 1.052 nan 8.300 nan 0.000 0.450 14 G N 2.150 110.815 108.800 -0.224 0.000 2.467 14 G HA2 0.362 4.324 3.960 0.003 0.000 0.257 14 G HA3 0.362 4.324 3.960 0.003 0.000 0.257 14 G C 0.825 175.488 174.900 -0.396 0.000 1.227 14 G CA -0.529 44.088 45.100 -0.805 0.000 0.835 14 G HN 0.816 nan 8.290 nan 0.000 0.556 15 L N 0.464 121.718 121.223 0.052 0.000 2.127 15 L HA -0.107 4.236 4.340 0.003 0.000 0.211 15 L C 2.482 179.492 176.870 0.233 0.000 1.089 15 L CA 1.529 56.512 54.840 0.238 0.000 0.757 15 L CB -0.250 42.040 42.059 0.384 0.000 0.899 15 L HN 0.940 nan 8.230 nan 0.000 0.434 16 W N -0.427 121.056 121.300 0.305 0.000 2.937 16 W HA -0.004 4.659 4.660 0.004 0.000 0.245 16 W C 2.164 178.804 176.519 0.200 0.000 1.306 16 W CA 0.735 58.245 57.345 0.275 0.000 1.470 16 W CB -1.191 28.473 29.460 0.340 0.000 1.132 16 W HN 0.041 nan 8.180 nan 0.000 0.675 17 T N -0.433 113.909 114.554 -0.354 0.000 2.739 17 T HA -0.184 4.168 4.350 0.003 0.000 0.246 17 T C 1.893 176.438 174.700 -0.259 0.000 1.058 17 T CA 2.060 63.939 62.100 -0.369 0.000 1.184 17 T CB -1.212 67.421 68.868 -0.391 0.000 0.887 17 T HN 0.285 nan 8.240 nan 0.000 0.408 18 V N 0.405 120.211 119.914 -0.179 0.000 2.720 18 V HA 0.216 4.338 4.120 0.003 0.000 0.256 18 V C 2.568 178.623 176.094 -0.065 0.000 1.082 18 V CA 1.587 63.764 62.300 -0.204 0.000 1.101 18 V CB -1.722 29.967 31.823 -0.223 0.000 0.693 18 V HN 0.648 nan 8.190 nan 0.000 0.479 19 G N -1.330 107.515 108.800 0.074 0.000 2.920 19 G HA2 -0.088 3.874 3.960 0.003 0.000 0.208 19 G HA3 -0.088 3.874 3.960 0.003 0.000 0.208 19 G C 0.255 175.291 174.900 0.228 0.000 1.159 19 G CA -0.347 44.854 45.100 0.169 0.000 0.784 19 G HN 0.645 nan 8.290 nan 0.000 0.535 20 W N 1.708 123.015 121.300 0.013 0.000 2.322 20 W HA 0.234 4.895 4.660 0.003 0.000 0.328 20 W C 1.098 177.620 176.519 0.006 0.000 1.395 20 W CA -0.354 57.008 57.345 0.028 0.000 1.267 20 W CB 0.630 30.076 29.460 -0.025 0.000 1.259 20 W HN 0.155 nan 8.180 nan 0.000 0.560 21 Q N 3.994 123.519 119.800 -0.458 0.000 2.425 21 Q HA 0.136 4.478 4.340 0.003 0.000 0.204 21 Q C 1.580 177.086 176.000 -0.823 0.000 0.933 21 Q CA 0.765 56.289 55.803 -0.464 0.000 0.939 21 Q CB 0.258 28.840 28.738 -0.259 0.000 1.044 21 Q HN 0.988 nan 8.270 nan 0.000 0.513 22 G N 1.530 109.266 108.800 -1.774 0.000 2.159 22 G HA2 -0.263 3.699 3.960 0.003 0.000 0.227 22 G HA3 -0.263 3.699 3.960 0.003 0.000 0.227 22 G C 0.013 174.359 174.900 -0.923 0.000 0.986 22 G CA -0.371 43.729 45.100 -1.667 0.000 0.651 22 G HN 0.201 nan 8.290 nan 0.000 0.523 23 R N 1.183 121.281 120.500 -0.670 0.000 2.449 23 R HA 0.443 4.785 4.340 0.003 0.000 0.296 23 R C 0.197 176.555 176.300 0.097 0.000 1.047 23 R CA 0.821 56.811 56.100 -0.184 0.000 1.018 23 R CB 0.270 30.516 30.300 -0.090 0.000 0.962 23 R HN 0.543 nan 8.270 nan 0.000 0.428 24 D N 3.217 123.683 120.400 0.111 0.000 2.585 24 D HA 0.299 4.941 4.640 0.003 0.000 0.254 24 D C -2.107 174.239 176.300 0.076 0.000 1.067 24 D CA -1.826 52.295 54.000 0.202 0.000 1.090 24 D CB 0.628 41.587 40.800 0.266 0.000 1.408 24 D HN 0.105 nan 8.370 nan 0.000 0.554 25 P HA 0.081 nan 4.420 nan 0.000 0.223 25 P C 0.075 177.117 177.300 -0.431 0.000 1.144 25 P CA 0.987 63.956 63.100 -0.219 0.000 0.783 25 P CB -0.034 31.475 31.700 -0.319 0.000 0.771 26 F N -1.851 118.088 119.950 -0.018 0.000 2.724 26 F HA 0.468 4.997 4.527 0.003 0.000 0.310 26 F C 1.104 176.889 175.800 -0.026 0.000 1.107 26 F CA -0.272 57.713 58.000 -0.026 0.000 1.218 26 F CB 0.879 39.856 39.000 -0.037 0.000 1.042 26 F HN -0.214 nan 8.300 nan 0.000 0.540 27 G N -0.671 108.182 108.800 0.088 0.000 2.720 27 G HA2 0.380 4.342 3.960 0.003 0.000 0.295 27 G HA3 0.380 4.342 3.960 0.003 0.000 0.295 27 G C -1.687 173.203 174.900 -0.016 0.000 1.437 27 G CA -0.634 44.490 45.100 0.040 0.000 0.886 27 G HN -0.239 nan 8.290 nan 0.000 0.509 28 D N 0.190 120.568 120.400 -0.037 0.000 2.377 28 D HA 0.507 5.149 4.640 0.003 0.000 0.245 28 D C 1.028 177.257 176.300 -0.118 0.000 1.196 28 D CA 0.352 54.312 54.000 -0.066 0.000 0.962 28 D CB 1.347 42.114 40.800 -0.054 0.000 1.127 28 D HN 0.617 nan 8.370 nan 0.000 0.471 29 A N -0.081 122.655 122.820 -0.140 0.000 2.498 29 A HA 0.254 4.576 4.320 0.003 0.000 0.239 29 A C 1.121 178.589 177.584 -0.194 0.000 1.068 29 A CA 0.302 52.212 52.037 -0.212 0.000 0.766 29 A CB -0.022 18.873 19.000 -0.176 0.000 1.003 29 A HN 0.608 nan 8.150 nan 0.000 0.497 30 T N -0.424 113.977 114.554 -0.256 0.000 3.023 30 T HA 0.307 4.659 4.350 0.003 0.000 0.253 30 T C 0.631 175.179 174.700 -0.254 0.000 1.038 30 T CA 0.019 61.989 62.100 -0.217 0.000 0.962 30 T CB 0.020 68.760 68.868 -0.212 0.000 1.018 30 T HN 0.649 nan 8.240 nan 0.000 0.521 31 R N 1.286 121.613 120.500 -0.289 0.000 2.744 31 R HA 0.608 4.951 4.340 0.003 0.000 0.279 31 R C -0.542 175.678 176.300 -0.134 0.000 0.977 31 R CA -1.122 54.778 56.100 -0.333 0.000 0.906 31 R CB 2.161 32.145 30.300 -0.525 0.000 1.197 31 R HN 0.359 nan 8.270 nan 0.000 0.463 32 R N 0.859 121.368 120.500 0.015 0.000 2.707 32 R HA 0.472 4.814 4.340 0.003 0.000 0.270 32 R C -0.238 176.193 176.300 0.218 0.000 1.083 32 R CA -0.320 55.861 56.100 0.135 0.000 1.182 32 R CB 0.380 30.798 30.300 0.197 0.000 1.084 32 R HN 0.561 nan 8.270 nan 0.000 0.528 33 A N 2.468 125.373 122.820 0.142 0.000 2.445 33 A HA 0.259 4.581 4.320 0.003 0.000 0.242 33 A C -0.111 177.563 177.584 0.150 0.000 1.075 33 A CA -0.519 51.602 52.037 0.141 0.000 0.777 33 A CB 0.091 19.151 19.000 0.100 0.000 1.013 33 A HN 0.616 nan 8.150 nan 0.000 0.493 34 L N 1.740 123.044 121.223 0.136 0.000 2.289 34 L HA 0.235 4.577 4.340 0.003 0.000 0.285 34 L C 0.051 176.980 176.870 0.097 0.000 1.049 34 L CA -0.797 54.088 54.840 0.075 0.000 0.804 34 L CB 1.355 43.463 42.059 0.082 0.000 1.195 34 L HN 0.774 nan 8.230 nan 0.000 0.428 35 D N 5.073 125.520 120.400 0.078 0.000 2.417 35 D HA 0.060 4.702 4.640 0.003 0.000 0.250 35 D C -1.668 174.710 176.300 0.130 0.000 1.166 35 D CA -1.695 52.365 54.000 0.101 0.000 0.881 35 D CB 1.586 42.434 40.800 0.079 0.000 1.164 35 D HN 0.185 nan 8.370 nan 0.000 0.467 36 P HA -0.186 nan 4.420 nan 0.000 0.217 36 P C 1.480 178.929 177.300 0.248 0.000 1.148 36 P CA 0.658 63.889 63.100 0.218 0.000 0.834 36 P CB 0.291 32.107 31.700 0.193 0.000 0.783 37 V N -0.228 119.803 119.914 0.196 0.000 2.427 37 V HA -0.223 3.900 4.120 0.003 0.000 0.248 37 V C 2.468 178.604 176.094 0.069 0.000 1.051 37 V CA 1.785 64.164 62.300 0.133 0.000 1.048 37 V CB -1.003 30.878 31.823 0.097 0.000 0.666 37 V HN 0.214 nan 8.190 nan 0.000 0.456 38 E N 0.073 120.311 120.200 0.063 0.000 2.077 38 E HA -0.192 4.160 4.350 0.003 0.000 0.193 38 E C 2.351 178.967 176.600 0.026 0.000 0.989 38 E CA 1.534 57.944 56.400 0.016 0.000 0.800 38 E CB -0.046 29.658 29.700 0.007 0.000 0.746 38 E HN 0.584 nan 8.360 nan 0.000 0.452 39 S N -0.070 115.705 115.700 0.125 0.000 2.368 39 S HA -0.127 4.345 4.470 0.003 0.000 0.225 39 S C 2.011 176.672 174.600 0.101 0.000 1.030 39 S CA 0.999 59.321 58.200 0.203 0.000 0.999 39 S CB -0.091 63.271 63.200 0.269 0.000 0.844 39 S HN 0.138 nan 8.310 nan 0.000 0.459 40 V N 1.973 121.947 119.914 0.100 0.000 2.343 40 V HA -0.173 3.949 4.120 0.003 0.000 0.247 40 V C 2.456 178.526 176.094 -0.039 0.000 1.051 40 V CA 1.645 63.971 62.300 0.044 0.000 1.036 40 V CB -0.568 31.253 31.823 -0.003 0.000 0.654 40 V HN 0.382 nan 8.190 nan 0.000 0.451 41 R N -0.374 120.086 120.500 -0.067 0.000 2.073 41 R HA -0.099 4.243 4.340 0.003 0.000 0.234 41 R C 2.549 178.732 176.300 -0.194 0.000 1.134 41 R CA 1.237 57.269 56.100 -0.113 0.000 0.952 41 R CB -0.343 29.893 30.300 -0.107 0.000 0.850 41 R HN 0.408 nan 8.270 nan 0.000 0.433 42 R N 0.728 121.040 120.500 -0.314 0.000 2.092 42 R HA -0.053 4.289 4.340 0.003 0.000 0.231 42 R C 2.356 178.371 176.300 -0.476 0.000 1.119 42 R CA 0.995 56.736 56.100 -0.599 0.000 0.970 42 R CB -0.522 28.990 30.300 -1.314 0.000 0.864 42 R HN 0.285 nan 8.270 nan 0.000 0.440 43 L N 0.333 121.391 121.223 -0.275 0.000 2.056 43 L HA -0.105 4.237 4.340 0.003 0.000 0.207 43 L C 2.677 179.512 176.870 -0.058 0.000 1.078 43 L CA 1.201 55.961 54.840 -0.134 0.000 0.749 43 L CB -0.632 41.417 42.059 -0.018 0.000 0.901 43 L HN 0.149 nan 8.230 nan 0.000 0.433 44 A N -0.120 122.668 122.820 -0.054 0.000 1.933 44 A HA -0.229 4.093 4.320 0.003 0.000 0.218 44 A C 2.139 179.699 177.584 -0.041 0.000 1.175 44 A CA 1.647 53.669 52.037 -0.025 0.000 0.628 44 A CB -0.426 18.548 19.000 -0.043 0.000 0.814 44 A HN 0.450 nan 8.150 nan 0.000 0.444 45 E N -0.431 119.709 120.200 -0.100 0.000 2.204 45 E HA -0.072 4.280 4.350 0.003 0.000 0.194 45 E C 1.558 178.119 176.600 -0.065 0.000 0.989 45 E CA 0.685 57.028 56.400 -0.096 0.000 0.824 45 E CB -0.184 29.423 29.700 -0.155 0.000 0.756 45 E HN 0.629 nan 8.360 nan 0.000 0.477 46 L N -0.806 120.377 121.223 -0.068 0.000 2.492 46 L HA 0.091 4.433 4.340 0.003 0.000 0.223 46 L C 1.381 178.288 176.870 0.061 0.000 1.132 46 L CA 0.532 55.362 54.840 -0.017 0.000 0.850 46 L CB 0.199 42.235 42.059 -0.038 0.000 0.966 46 L HN 0.311 nan 8.230 nan 0.000 0.454 47 G N -0.381 108.468 108.800 0.083 0.000 2.163 47 G HA2 -0.189 3.773 3.960 0.003 0.000 0.213 47 G HA3 -0.189 3.773 3.960 0.003 0.000 0.213 47 G C 0.361 175.407 174.900 0.242 0.000 0.991 47 G CA -0.135 45.053 45.100 0.148 0.000 0.653 47 G HN 0.431 nan 8.290 nan 0.000 0.518 48 A N -0.504 122.473 122.820 0.261 0.000 2.406 48 A HA 0.623 4.946 4.320 0.003 0.000 0.243 48 A C 0.911 178.677 177.584 0.303 0.000 1.082 48 A CA 1.253 53.527 52.037 0.396 0.000 0.786 48 A CB 0.353 19.625 19.000 0.454 0.000 1.029 48 A HN 1.222 nan 8.150 nan 0.000 0.495 49 H N -0.222 118.980 119.070 0.220 0.000 2.486 49 H HA 0.412 4.970 4.556 0.003 0.000 0.287 49 H C 0.751 176.153 175.328 0.124 0.000 1.010 49 H CA 1.405 57.524 56.048 0.118 0.000 1.324 49 H CB 0.286 30.081 29.762 0.055 0.000 1.446 49 H HN 0.940 nan 8.280 nan 0.000 0.537 50 G N -0.681 108.216 108.800 0.162 0.000 2.488 50 G HA2 0.439 4.401 3.960 0.003 0.000 0.301 50 G HA3 0.439 4.401 3.960 0.003 0.000 0.301 50 G C -1.536 173.528 174.900 0.273 0.000 1.339 50 G CA -0.328 44.833 45.100 0.101 0.000 0.803 50 G HN 0.581 nan 8.290 nan 0.000 0.482 51 V N -2.423 117.652 119.914 0.269 0.000 3.102 51 V HA 0.993 5.115 4.120 0.003 0.000 0.312 51 V C 0.051 176.384 176.094 0.399 0.000 1.135 51 V CA -0.055 62.462 62.300 0.362 0.000 1.022 51 V CB 1.360 33.411 31.823 0.381 0.000 1.056 51 V HN 1.665 nan 8.190 nan 0.000 0.436 52 T N -0.259 114.546 114.554 0.418 0.000 2.916 52 T HA 0.930 5.282 4.350 0.003 0.000 0.292 52 T C -0.916 174.145 174.700 0.601 0.000 1.064 52 T CA -0.543 61.803 62.100 0.411 0.000 1.011 52 T CB 2.026 71.032 68.868 0.230 0.000 1.152 52 T HN 1.934 nan 8.240 nan 0.000 0.510 53 F N -1.516 118.634 119.950 0.333 0.000 2.654 53 F HA 0.729 5.258 4.527 0.003 0.000 0.308 53 F C -1.053 174.807 175.800 0.099 0.000 1.108 53 F CA -1.434 56.773 58.000 0.347 0.000 0.957 53 F CB 0.469 39.553 39.000 0.141 0.000 1.309 53 F HN 0.724 nan 8.300 nan 0.000 0.446 54 H N 1.430 120.645 119.070 0.242 0.000 2.562 54 H HA 0.215 4.774 4.556 0.003 0.000 0.352 54 H C 0.591 176.098 175.328 0.299 0.000 1.125 54 H CA 0.411 56.486 56.048 0.045 0.000 1.379 54 H CB 0.881 30.627 29.762 -0.027 0.000 1.464 54 H HN 0.694 nan 8.280 nan 0.000 0.563 55 D N 1.105 121.708 120.400 0.338 0.000 2.154 55 D HA -0.252 4.390 4.640 0.003 0.000 0.190 55 D C 0.691 177.138 176.300 0.245 0.000 1.003 55 D CA 1.691 55.894 54.000 0.337 0.000 0.849 55 D CB -0.268 40.667 40.800 0.225 0.000 0.942 55 D HN 0.541 nan 8.370 nan 0.000 0.446 56 D N -0.039 120.482 120.400 0.201 0.000 2.363 56 D HA -0.040 4.603 4.640 0.003 0.000 0.220 56 D C 1.109 177.489 176.300 0.134 0.000 0.994 56 D CA 0.414 54.502 54.000 0.148 0.000 0.890 56 D CB -0.100 40.774 40.800 0.122 0.000 0.906 56 D HN 0.283 nan 8.370 nan 0.000 0.530 57 D N -0.061 120.467 120.400 0.213 0.000 2.194 57 D HA -0.064 4.578 4.640 0.003 0.000 0.204 57 D C 1.956 178.303 176.300 0.078 0.000 0.964 57 D CA 0.304 54.436 54.000 0.220 0.000 0.846 57 D CB 0.287 41.335 40.800 0.412 0.000 0.962 57 D HN 0.198 nan 8.370 nan 0.000 0.490 58 L N -0.272 120.950 121.223 -0.002 0.000 2.316 58 L HA 0.273 4.615 4.340 0.003 0.000 0.207 58 L C 0.213 176.931 176.870 -0.254 0.000 1.070 58 L CA 0.812 55.516 54.840 -0.226 0.000 0.820 58 L CB 0.413 42.171 42.059 -0.501 0.000 0.992 58 L HN -0.221 nan 8.230 nan 0.000 0.466 59 I N 1.298 121.766 120.570 -0.170 0.000 2.411 59 I HA 0.337 4.509 4.170 0.003 0.000 0.284 59 I C -2.265 173.771 176.117 -0.135 0.000 1.012 59 I CA -1.928 59.232 61.300 -0.233 0.000 1.119 59 I CB 1.371 39.323 38.000 -0.079 0.000 1.261 59 I HN -0.039 nan 8.210 nan 0.000 0.448 60 P HA -0.093 nan 4.420 nan 0.000 0.262 60 P C -0.244 177.092 177.300 0.060 0.000 1.182 60 P CA 0.037 63.120 63.100 -0.028 0.000 0.761 60 P CB 0.213 31.895 31.700 -0.030 0.000 0.795 61 F N 3.161 123.123 119.950 0.020 0.000 2.623 61 F HA 0.166 4.695 4.527 0.003 0.000 0.386 61 F C 1.627 177.460 175.800 0.055 0.000 1.068 61 F CA 2.060 60.092 58.000 0.054 0.000 1.265 61 F CB -0.161 38.895 39.000 0.093 0.000 1.026 61 F HN 0.688 nan 8.300 nan 0.000 0.568 62 G N 2.873 111.329 108.800 -0.575 0.000 2.176 62 G HA2 -0.276 3.686 3.960 0.003 0.000 0.253 62 G HA3 -0.276 3.686 3.960 0.003 0.000 0.253 62 G C 0.334 175.146 174.900 -0.146 0.000 0.979 62 G CA 0.099 44.975 45.100 -0.373 0.000 0.641 62 G HN 0.845 nan 8.290 nan 0.000 0.530 63 S N 0.717 116.361 115.700 -0.094 0.000 2.558 63 S HA 0.442 4.914 4.470 0.003 0.000 0.287 63 S C 1.135 175.726 174.600 -0.015 0.000 1.321 63 S CA 0.419 58.612 58.200 -0.011 0.000 1.048 63 S CB 1.014 64.232 63.200 0.029 0.000 0.844 63 S HN 1.661 nan 8.310 nan 0.000 0.512 64 S N 1.845 117.553 115.700 0.015 0.000 2.584 64 S HA 0.105 4.577 4.470 0.003 0.000 0.270 64 S C 0.690 175.303 174.600 0.022 0.000 1.346 64 S CA -0.603 57.604 58.200 0.012 0.000 1.018 64 S CB 0.463 63.673 63.200 0.018 0.000 0.899 64 S HN 0.667 nan 8.310 nan 0.000 0.542 65 D N 1.400 121.810 120.400 0.017 0.000 2.182 65 D HA -0.133 4.509 4.640 0.003 0.000 0.201 65 D C 2.057 178.376 176.300 0.032 0.000 0.986 65 D CA 1.715 55.730 54.000 0.025 0.000 0.847 65 D CB -0.312 40.501 40.800 0.021 0.000 0.942 65 D HN 0.688 nan 8.370 nan 0.000 0.467 66 S N 0.851 116.566 115.700 0.026 0.000 2.387 66 S HA -0.151 4.321 4.470 0.003 0.000 0.226 66 S C 1.801 176.418 174.600 0.027 0.000 1.026 66 S CA 0.891 59.104 58.200 0.022 0.000 0.972 66 S CB -0.036 63.172 63.200 0.014 0.000 0.814 66 S HN 0.187 nan 8.310 nan 0.000 0.477 67 E N 0.610 120.836 120.200 0.044 0.000 2.152 67 E HA -0.047 4.305 4.350 0.003 0.000 0.192 67 E C 2.296 178.984 176.600 0.147 0.000 0.983 67 E CA 0.660 57.101 56.400 0.068 0.000 0.818 67 E CB -0.144 29.624 29.700 0.115 0.000 0.758 67 E HN 0.512 nan 8.360 nan 0.000 0.467 68 R N 1.350 121.930 120.500 0.132 0.000 2.094 68 R HA -0.227 4.115 4.340 0.003 0.000 0.239 68 R C 2.224 178.590 176.300 0.109 0.000 1.137 68 R CA 1.882 58.060 56.100 0.131 0.000 0.943 68 R CB -0.074 30.269 30.300 0.071 0.000 0.850 68 R HN 0.129 nan 8.270 nan 0.000 0.433 69 E N 0.066 120.306 120.200 0.066 0.000 2.070 69 E HA -0.264 4.088 4.350 0.003 0.000 0.197 69 E C 1.857 178.480 176.600 0.037 0.000 1.004 69 E CA 1.847 58.277 56.400 0.049 0.000 0.805 69 E CB 0.021 29.740 29.700 0.032 0.000 0.744 69 E HN 0.449 nan 8.360 nan 0.000 0.451 70 E N -0.649 119.552 120.200 0.002 0.000 2.058 70 E HA -0.209 4.143 4.350 0.003 0.000 0.194 70 E C 2.194 178.754 176.600 -0.066 0.000 0.997 70 E CA 1.117 57.479 56.400 -0.063 0.000 0.801 70 E CB -0.113 29.498 29.700 -0.148 0.000 0.746 70 E HN 0.423 nan 8.360 nan 0.000 0.450 71 H N -0.349 118.735 119.070 0.023 0.000 2.389 71 H HA -0.069 4.489 4.556 0.003 0.000 0.299 71 H C 2.316 177.665 175.328 0.034 0.000 1.081 71 H CA 1.113 57.173 56.048 0.021 0.000 1.345 71 H CB -0.025 29.734 29.762 -0.005 0.000 1.393 71 H HN 0.054 nan 8.280 nan 0.000 0.520 72 V N 1.551 121.551 119.914 0.143 0.000 2.358 72 V HA -0.229 3.893 4.120 0.003 0.000 0.246 72 V C 2.637 178.813 176.094 0.137 0.000 1.047 72 V CA 1.946 64.318 62.300 0.120 0.000 1.035 72 V CB -0.413 31.459 31.823 0.082 0.000 0.658 72 V HN 0.393 nan 8.190 nan 0.000 0.452 73 K N 0.456 120.907 120.400 0.086 0.000 2.057 73 K HA -0.220 4.103 4.320 0.003 0.000 0.207 73 K C 2.320 178.958 176.600 0.064 0.000 1.049 73 K CA 1.700 58.022 56.287 0.059 0.000 0.931 73 K CB -0.258 32.260 32.500 0.030 0.000 0.714 73 K HN 0.309 nan 8.250 nan 0.000 0.440 74 R N -0.488 120.056 120.500 0.073 0.000 2.091 74 R HA -0.139 4.203 4.340 0.003 0.000 0.238 74 R C 2.350 178.725 176.300 0.124 0.000 1.136 74 R CA 1.781 57.928 56.100 0.077 0.000 0.959 74 R CB -0.461 29.885 30.300 0.077 0.000 0.856 74 R HN 0.259 nan 8.270 nan 0.000 0.437 75 F N 1.467 121.419 119.950 0.002 0.000 2.102 75 F HA -0.173 4.356 4.527 0.004 0.000 0.298 75 F C 2.483 178.273 175.800 -0.018 0.000 1.105 75 F CA 1.583 59.576 58.000 -0.012 0.000 1.239 75 F CB -0.193 38.779 39.000 -0.045 0.000 0.991 75 F HN -0.203 nan 8.300 nan 0.000 0.474 76 R N 0.031 120.540 120.500 0.014 0.000 2.096 76 R HA -0.215 4.127 4.340 0.003 0.000 0.235 76 R C 2.292 178.530 176.300 -0.102 0.000 1.127 76 R CA 1.656 57.706 56.100 -0.083 0.000 0.968 76 R CB -0.476 29.830 30.300 0.009 0.000 0.861 76 R HN 0.306 nan 8.270 nan 0.000 0.440 77 Q N -0.104 119.664 119.800 -0.053 0.000 2.119 77 Q HA 0.002 4.344 4.340 0.003 0.000 0.201 77 Q C 1.808 177.756 176.000 -0.088 0.000 0.972 77 Q CA 1.958 57.728 55.803 -0.055 0.000 0.847 77 Q CB -0.287 28.436 28.738 -0.025 0.000 0.903 77 Q HN 0.432 nan 8.270 nan 0.000 0.433 78 A N -0.028 122.724 122.820 -0.114 0.000 1.933 78 A HA -0.125 4.197 4.320 0.003 0.000 0.218 78 A C 2.046 179.514 177.584 -0.193 0.000 1.175 78 A CA 1.328 53.284 52.037 -0.136 0.000 0.628 78 A CB -0.697 18.229 19.000 -0.122 0.000 0.814 78 A HN 0.443 nan 8.150 nan 0.000 0.444 79 L N -0.593 120.454 121.223 -0.293 0.000 2.046 79 L HA -0.181 4.161 4.340 0.003 0.000 0.208 79 L C 2.017 178.795 176.870 -0.154 0.000 1.077 79 L CA 1.414 56.096 54.840 -0.263 0.000 0.747 79 L CB -0.684 41.179 42.059 -0.326 0.000 0.896 79 L HN 0.256 nan 8.230 nan 0.000 0.432 80 D N -0.054 120.272 120.400 -0.123 0.000 2.144 80 D HA -0.164 4.478 4.640 0.003 0.000 0.199 80 D C 1.756 178.014 176.300 -0.070 0.000 0.984 80 D CA 1.081 55.032 54.000 -0.081 0.000 0.834 80 D CB -0.175 40.587 40.800 -0.062 0.000 0.955 80 D HN 0.265 nan 8.370 nan 0.000 0.465 81 D N -0.831 119.525 120.400 -0.074 0.000 2.224 81 D HA -0.063 4.580 4.640 0.003 0.000 0.205 81 D C 1.989 178.252 176.300 -0.061 0.000 0.965 81 D CA 1.238 55.202 54.000 -0.060 0.000 0.852 81 D CB -0.025 40.740 40.800 -0.058 0.000 0.947 81 D HN 0.348 nan 8.370 nan 0.000 0.494 82 T N -4.548 109.961 114.554 -0.075 0.000 2.990 82 T HA 0.353 4.705 4.350 0.003 0.000 0.250 82 T C 1.693 176.355 174.700 -0.063 0.000 1.041 82 T CA 0.627 62.686 62.100 -0.068 0.000 1.010 82 T CB 0.851 69.672 68.868 -0.078 0.000 1.003 82 T HN 0.124 nan 8.240 nan 0.000 0.499 83 G N 1.949 110.705 108.800 -0.073 0.000 2.162 83 G HA2 -0.229 3.733 3.960 0.003 0.000 0.260 83 G HA3 -0.229 3.733 3.960 0.003 0.000 0.260 83 G C 0.149 174.989 174.900 -0.100 0.000 0.976 83 G CA 0.236 45.293 45.100 -0.072 0.000 0.655 83 G HN 0.484 nan 8.290 nan 0.000 0.533 84 M N 0.092 119.625 119.600 -0.111 0.000 2.243 84 M HA 0.344 4.826 4.480 0.003 0.000 0.341 84 M C 0.667 176.872 176.300 -0.158 0.000 1.130 84 M CA 0.411 55.632 55.300 -0.132 0.000 1.162 84 M CB 0.740 33.284 32.600 -0.094 0.000 1.497 84 M HN 0.011 nan 8.290 nan 0.000 0.456 85 K N 1.556 121.831 120.400 -0.207 0.000 2.211 85 K HA 0.646 4.968 4.320 0.003 0.000 0.237 85 K C -0.956 175.639 176.600 -0.008 0.000 1.002 85 K CA -0.761 55.439 56.287 -0.144 0.000 0.885 85 K CB 1.628 33.984 32.500 -0.239 0.000 1.136 85 K HN 0.433 nan 8.250 nan 0.000 0.448 86 V N 3.416 123.376 119.914 0.078 0.000 2.276 86 V HA 0.166 4.288 4.120 0.003 0.000 0.268 86 V C -1.942 174.253 176.094 0.169 0.000 1.032 86 V CA -1.168 61.255 62.300 0.204 0.000 0.810 86 V CB 1.113 33.134 31.823 0.330 0.000 1.060 86 V HN 0.547 nan 8.190 nan 0.000 0.446 87 P HA 0.089 nan 4.420 nan 0.000 0.231 87 P C 0.256 177.598 177.300 0.070 0.000 1.168 87 P CA 0.757 63.932 63.100 0.125 0.000 0.779 87 P CB 0.490 32.293 31.700 0.172 0.000 0.844 88 M N -0.367 119.252 119.600 0.032 0.000 2.470 88 M HA 0.666 5.148 4.480 0.003 0.000 0.285 88 M C -2.069 174.095 176.300 -0.227 0.000 1.213 88 M CA -0.945 54.271 55.300 -0.139 0.000 0.901 88 M CB 2.596 35.006 32.600 -0.316 0.000 1.718 88 M HN -0.158 nan 8.290 nan 0.000 0.469 89 A N 1.896 124.455 122.820 -0.436 0.000 2.569 89 A HA 0.936 5.258 4.320 0.003 0.000 0.290 89 A C -1.037 175.913 177.584 -1.057 0.000 1.136 89 A CA -0.420 51.130 52.037 -0.811 0.000 0.710 89 A CB 2.023 20.474 19.000 -0.915 0.000 1.303 89 A HN 0.881 nan 8.150 nan 0.000 0.413 90 T N -0.939 113.010 114.554 -1.009 0.000 2.739 90 T HA 0.677 5.029 4.350 0.003 0.000 0.303 90 T C -1.165 173.323 174.700 -0.355 0.000 1.389 90 T CA 0.053 61.632 62.100 -0.869 0.000 1.001 90 T CB 1.506 70.016 68.868 -0.598 0.000 1.436 90 T HN 0.942 nan 8.240 nan 0.000 0.500 91 T N 3.042 117.571 114.554 -0.041 0.000 2.855 91 T HA 0.471 4.823 4.350 0.003 0.000 0.281 91 T C -0.306 174.453 174.700 0.097 0.000 1.007 91 T CA -0.757 61.401 62.100 0.097 0.000 1.009 91 T CB 1.042 69.976 68.868 0.111 0.000 0.983 91 T HN 0.539 nan 8.240 nan 0.000 0.455 92 N N 2.925 121.603 118.700 -0.037 0.000 2.439 92 N HA 0.166 4.908 4.740 0.003 0.000 0.243 92 N C -0.463 174.726 175.510 -0.535 0.000 1.088 92 N CA -0.305 52.468 53.050 -0.461 0.000 0.940 92 N CB 0.084 38.210 38.487 -0.601 0.000 1.180 92 N HN 0.572 nan 8.380 nan 0.000 0.505 93 L N 4.654 125.518 121.223 -0.599 0.000 3.094 93 L HA 0.279 4.622 4.340 0.003 0.000 0.254 93 L C 0.043 176.525 176.870 -0.646 0.000 1.298 93 L CA -0.177 54.037 54.840 -1.043 0.000 1.050 93 L CB -0.346 41.110 42.059 -1.004 0.000 1.420 93 L HN 0.499 nan 8.230 nan 0.000 0.548 94 F N -5.556 114.268 119.950 -0.209 0.000 2.897 94 F HA 0.235 4.764 4.527 0.004 0.000 0.364 94 F C 1.599 177.444 175.800 0.076 0.000 0.940 94 F CA -0.230 57.725 58.000 -0.076 0.000 1.106 94 F CB -0.152 38.761 39.000 -0.145 0.000 1.034 94 F HN -0.259 nan 8.300 nan 0.000 0.583 95 T N -0.389 114.074 114.554 -0.152 0.000 2.894 95 T HA -0.038 4.314 4.350 0.003 0.000 0.258 95 T C 0.625 175.328 174.700 0.005 0.000 1.043 95 T CA 0.974 63.075 62.100 0.002 0.000 1.141 95 T CB -0.455 68.333 68.868 -0.134 0.000 0.873 95 T HN 0.266 nan 8.240 nan 0.000 0.449 96 H N 2.390 121.400 119.070 -0.100 0.000 2.848 96 H HA 0.053 4.611 4.556 0.003 0.000 0.341 96 H C -1.856 173.355 175.328 -0.197 0.000 1.060 96 H CA -1.643 54.247 56.048 -0.264 0.000 1.444 96 H CB 1.359 30.801 29.762 -0.533 0.000 1.446 96 H HN -0.040 nan 8.280 nan 0.000 0.583 97 P HA -0.193 nan 4.420 nan 0.000 0.218 97 P C 1.634 178.905 177.300 -0.047 0.000 1.146 97 P CA 0.699 63.697 63.100 -0.169 0.000 0.813 97 P CB 0.194 31.734 31.700 -0.266 0.000 0.778 98 V N -1.624 118.336 119.914 0.075 0.000 2.720 98 V HA -0.171 3.951 4.120 0.003 0.000 0.256 98 V C 1.202 177.130 176.094 -0.277 0.000 1.082 98 V CA 1.552 63.721 62.300 -0.219 0.000 1.101 98 V CB -1.059 30.459 31.823 -0.509 0.000 0.693 98 V HN -0.048 nan 8.190 nan 0.000 0.479 99 F N 0.999 120.988 119.950 0.064 0.000 2.664 99 F HA 0.217 4.747 4.527 0.004 0.000 0.301 99 F C 1.970 177.764 175.800 -0.009 0.000 1.126 99 F CA 0.044 58.052 58.000 0.014 0.000 1.373 99 F CB -0.702 38.291 39.000 -0.012 0.000 1.042 99 F HN 0.299 nan 8.300 nan 0.000 0.535 100 K N -0.434 120.025 120.400 0.098 0.000 2.280 100 K HA -0.202 4.120 4.320 0.003 0.000 0.202 100 K C 0.806 177.429 176.600 0.038 0.000 1.047 100 K CA 1.978 58.296 56.287 0.051 0.000 0.942 100 K CB -0.147 32.358 32.500 0.007 0.000 0.739 100 K HN 0.143 nan 8.250 nan 0.000 0.457 101 D N 0.324 120.752 120.400 0.047 0.000 2.440 101 D HA 0.208 4.850 4.640 0.003 0.000 0.216 101 D C -0.039 176.278 176.300 0.029 0.000 1.150 101 D CA 0.599 54.614 54.000 0.025 0.000 0.832 101 D CB 0.857 41.669 40.800 0.020 0.000 0.992 101 D HN 0.477 nan 8.370 nan 0.000 0.502 102 G N -1.948 106.885 108.800 0.055 0.000 2.381 102 G HA2 0.253 4.215 3.960 0.003 0.000 0.672 102 G HA3 0.253 4.215 3.960 0.003 0.000 0.672 102 G C 0.477 175.434 174.900 0.096 0.000 1.324 102 G CA -0.314 44.789 45.100 0.006 0.000 0.975 102 G HN 0.251 nan 8.290 nan 0.000 0.593 103 G N -1.281 107.471 108.800 -0.080 0.000 2.687 103 G HA2 0.429 4.391 3.960 0.003 0.000 0.222 103 G HA3 0.429 4.391 3.960 0.003 0.000 0.222 103 G C 1.331 176.280 174.900 0.082 0.000 1.445 103 G CA 1.068 46.120 45.100 -0.080 0.000 0.836 103 G HN 0.511 nan 8.290 nan 0.000 0.598 104 F N 2.205 122.088 119.950 -0.111 0.000 2.365 104 F HA 0.111 4.640 4.527 0.003 0.000 0.300 104 F C 2.536 178.300 175.800 -0.060 0.000 1.090 104 F CA 1.240 59.174 58.000 -0.111 0.000 1.408 104 F CB -0.611 38.271 39.000 -0.196 0.000 1.060 104 F HN 0.274 nan 8.300 nan 0.000 0.534 105 T N -2.840 111.785 114.554 0.118 0.000 3.252 105 T HA 0.649 5.001 4.350 0.003 0.000 0.286 105 T C 0.511 175.239 174.700 0.047 0.000 1.013 105 T CA -0.122 62.018 62.100 0.067 0.000 0.914 105 T CB -0.543 68.344 68.868 0.031 0.000 1.131 105 T HN 0.104 nan 8.240 nan 0.000 0.529 106 A N 1.834 124.695 122.820 0.068 0.000 2.531 106 A HA 0.306 4.628 4.320 0.003 0.000 0.236 106 A C 1.387 179.000 177.584 0.050 0.000 1.062 106 A CA -0.310 51.766 52.037 0.064 0.000 0.760 106 A CB 0.052 19.114 19.000 0.103 0.000 0.995 106 A HN 0.390 nan 8.150 nan 0.000 0.501 107 N N 0.852 119.572 118.700 0.034 0.000 2.166 107 N HA -0.079 4.663 4.740 0.003 0.000 0.186 107 N C -0.130 175.397 175.510 0.028 0.000 1.019 107 N CA 1.051 54.117 53.050 0.026 0.000 0.856 107 N CB -0.143 38.354 38.487 0.016 0.000 0.993 107 N HN 0.670 nan 8.380 nan 0.000 0.426 108 D N 0.590 121.009 120.400 0.031 0.000 2.343 108 D HA 0.000 4.642 4.640 0.003 0.000 0.255 108 D C 1.223 177.548 176.300 0.042 0.000 1.187 108 D CA -0.005 54.011 54.000 0.028 0.000 0.875 108 D CB 1.356 42.168 40.800 0.019 0.000 1.136 108 D HN 0.157 nan 8.370 nan 0.000 0.469 109 R N 2.584 123.104 120.500 0.034 0.000 2.096 109 R HA -0.165 4.177 4.340 0.003 0.000 0.235 109 R C 1.242 177.573 176.300 0.050 0.000 1.127 109 R CA 1.603 57.726 56.100 0.039 0.000 0.968 109 R CB 0.162 30.478 30.300 0.026 0.000 0.861 109 R HN 0.418 nan 8.270 nan 0.000 0.440 110 D N -0.211 120.214 120.400 0.041 0.000 2.178 110 D HA -0.128 4.515 4.640 0.003 0.000 0.202 110 D C 1.853 178.207 176.300 0.089 0.000 0.974 110 D CA 0.952 54.980 54.000 0.048 0.000 0.841 110 D CB -0.476 40.333 40.800 0.016 0.000 0.953 110 D HN 0.179 nan 8.370 nan 0.000 0.478 111 V N 0.803 120.770 119.914 0.089 0.000 2.358 111 V HA -0.193 3.929 4.120 0.003 0.000 0.246 111 V C 2.694 178.940 176.094 0.252 0.000 1.047 111 V CA 1.726 64.122 62.300 0.160 0.000 1.035 111 V CB -0.533 31.361 31.823 0.119 0.000 0.658 111 V HN 0.163 nan 8.190 nan 0.000 0.452 112 R N -0.091 120.515 120.500 0.176 0.000 2.091 112 R HA -0.146 4.196 4.340 0.003 0.000 0.238 112 R C 2.518 178.911 176.300 0.155 0.000 1.136 112 R CA 1.519 57.724 56.100 0.174 0.000 0.959 112 R CB -0.377 29.987 30.300 0.107 0.000 0.856 112 R HN 0.478 nan 8.270 nan 0.000 0.437 113 R N -0.508 120.068 120.500 0.126 0.000 2.075 113 R HA -0.152 4.190 4.340 0.003 0.000 0.232 113 R C 2.180 178.564 176.300 0.140 0.000 1.126 113 R CA 1.407 57.563 56.100 0.093 0.000 0.963 113 R CB -0.419 29.924 30.300 0.072 0.000 0.858 113 R HN 0.246 nan 8.270 nan 0.000 0.435 114 Y N 1.394 121.740 120.300 0.077 0.000 2.165 114 Y HA -0.227 4.326 4.550 0.004 0.000 0.286 114 Y C 2.234 178.238 175.900 0.174 0.000 1.155 114 Y CA 1.263 59.422 58.100 0.099 0.000 1.164 114 Y CB -0.454 38.052 38.460 0.076 0.000 0.978 114 Y HN 0.051 nan 8.280 nan 0.000 0.513 115 A N 0.301 123.247 122.820 0.210 0.000 1.908 115 A HA -0.188 4.134 4.320 0.003 0.000 0.218 115 A C 2.350 179.993 177.584 0.099 0.000 1.181 115 A CA 1.946 54.064 52.037 0.135 0.000 0.627 115 A CB -1.179 17.953 19.000 0.220 0.000 0.818 115 A HN 0.570 nan 8.150 nan 0.000 0.445 116 L N -1.150 120.132 121.223 0.098 0.000 2.056 116 L HA -0.171 4.172 4.340 0.003 0.000 0.207 116 L C 2.893 179.711 176.870 -0.087 0.000 1.078 116 L CA 1.072 55.902 54.840 -0.017 0.000 0.749 116 L CB -0.402 41.584 42.059 -0.122 0.000 0.901 116 L HN 0.280 nan 8.230 nan 0.000 0.433 117 R N 0.177 120.616 120.500 -0.101 0.000 2.081 117 R HA -0.185 4.157 4.340 0.003 0.000 0.235 117 R C 2.162 178.366 176.300 -0.159 0.000 1.131 117 R CA 1.231 57.254 56.100 -0.129 0.000 0.960 117 R CB -0.524 29.730 30.300 -0.077 0.000 0.856 117 R HN 0.357 nan 8.270 nan 0.000 0.436 118 K N 0.185 120.440 120.400 -0.242 0.000 2.057 118 K HA -0.100 4.222 4.320 0.003 0.000 0.207 118 K C 1.804 178.361 176.600 -0.072 0.000 1.049 118 K CA 1.741 57.903 56.287 -0.209 0.000 0.931 118 K CB 0.036 32.337 32.500 -0.333 0.000 0.714 118 K HN 0.049 nan 8.250 nan 0.000 0.440 119 T N 1.513 116.044 114.554 -0.039 0.000 2.708 119 T HA -0.104 4.248 4.350 0.003 0.000 0.266 119 T C 1.833 176.504 174.700 -0.049 0.000 1.037 119 T CA 1.522 63.644 62.100 0.036 0.000 1.146 119 T CB -0.154 68.790 68.868 0.127 0.000 0.865 119 T HN 0.183 nan 8.240 nan 0.000 0.435 120 I N 0.655 121.143 120.570 -0.137 0.000 2.208 120 I HA -0.194 3.978 4.170 0.003 0.000 0.245 120 I C 2.800 178.843 176.117 -0.123 0.000 1.097 120 I CA 1.279 62.423 61.300 -0.260 0.000 1.363 120 I CB -0.342 37.352 38.000 -0.512 0.000 1.051 120 I HN 0.119 nan 8.210 nan 0.000 0.413 121 R N 1.024 121.482 120.500 -0.070 0.000 2.091 121 R HA -0.241 4.101 4.340 0.003 0.000 0.238 121 R C 2.035 178.380 176.300 0.076 0.000 1.136 121 R CA 2.147 58.254 56.100 0.012 0.000 0.959 121 R CB -0.233 30.068 30.300 0.003 0.000 0.856 121 R HN 0.270 nan 8.270 nan 0.000 0.437 122 N N -0.200 118.554 118.700 0.090 0.000 2.416 122 N HA 0.017 4.759 4.740 0.003 0.000 0.177 122 N C 1.436 177.052 175.510 0.177 0.000 1.036 122 N CA 0.661 53.825 53.050 0.191 0.000 0.901 122 N CB 0.099 38.749 38.487 0.272 0.000 0.976 122 N HN 0.238 nan 8.380 nan 0.000 0.444 123 I N 0.301 120.861 120.570 -0.016 0.000 2.286 123 I HA -0.233 3.939 4.170 0.003 0.000 0.248 123 I C 1.317 177.462 176.117 0.046 0.000 1.115 123 I CA 0.968 62.198 61.300 -0.116 0.000 1.392 123 I CB -0.205 37.714 38.000 -0.135 0.000 1.065 123 I HN 0.115 nan 8.210 nan 0.000 0.418 124 D N 0.684 121.178 120.400 0.157 0.000 2.117 124 D HA -0.182 4.460 4.640 0.003 0.000 0.197 124 D C 2.018 178.360 176.300 0.071 0.000 0.987 124 D CA 1.161 55.246 54.000 0.142 0.000 0.829 124 D CB -0.277 40.666 40.800 0.239 0.000 0.961 124 D HN 0.191 nan 8.370 nan 0.000 0.460 125 L N 0.884 122.192 121.223 0.141 0.000 2.056 125 L HA -0.031 4.311 4.340 0.003 0.000 0.207 125 L C 2.128 179.135 176.870 0.227 0.000 1.078 125 L CA 1.692 56.643 54.840 0.184 0.000 0.749 125 L CB -0.794 41.409 42.059 0.241 0.000 0.901 125 L HN -0.031 nan 8.230 nan 0.000 0.433 126 A N -0.972 122.003 122.820 0.260 0.000 1.883 126 A HA -0.186 4.136 4.320 0.003 0.000 0.217 126 A C 2.276 179.917 177.584 0.096 0.000 1.186 126 A CA 2.217 54.406 52.037 0.253 0.000 0.624 126 A CB -1.210 17.954 19.000 0.273 0.000 0.822 126 A HN 0.314 nan 8.150 nan 0.000 0.444 127 V N -0.149 119.721 119.914 -0.073 0.000 2.343 127 V HA -0.274 3.848 4.120 0.003 0.000 0.247 127 V C 2.495 178.528 176.094 -0.102 0.000 1.051 127 V CA 2.323 64.496 62.300 -0.212 0.000 1.036 127 V CB -0.721 30.704 31.823 -0.662 0.000 0.654 127 V HN 0.757 nan 8.190 nan 0.000 0.451 128 E N -0.032 120.141 120.200 -0.044 0.000 2.118 128 E HA -0.199 4.153 4.350 0.003 0.000 0.195 128 E C 1.979 178.609 176.600 0.051 0.000 0.992 128 E CA 1.170 57.577 56.400 0.013 0.000 0.804 128 E CB -0.087 29.640 29.700 0.045 0.000 0.741 128 E HN 0.566 nan 8.360 nan 0.000 0.458 129 L N -0.817 120.469 121.223 0.105 0.000 2.599 129 L HA 0.140 4.482 4.340 0.003 0.000 0.230 129 L C 1.330 178.264 176.870 0.105 0.000 1.141 129 L CA 0.470 55.392 54.840 0.137 0.000 0.877 129 L CB 0.155 42.369 42.059 0.258 0.000 1.009 129 L HN 0.422 nan 8.230 nan 0.000 0.447 130 G N 0.043 108.880 108.800 0.062 0.000 2.131 130 G HA2 -0.228 3.734 3.960 0.003 0.000 0.223 130 G HA3 -0.228 3.734 3.960 0.003 0.000 0.223 130 G C 0.357 175.283 174.900 0.042 0.000 0.990 130 G CA -0.068 45.052 45.100 0.034 0.000 0.671 130 G HN 0.469 nan 8.290 nan 0.000 0.521 131 A N -0.247 122.612 122.820 0.065 0.000 2.462 131 A HA 0.654 4.976 4.320 0.003 0.000 0.243 131 A C 1.025 178.611 177.584 0.003 0.000 1.076 131 A CA 0.968 53.038 52.037 0.055 0.000 0.773 131 A CB 0.312 19.356 19.000 0.073 0.000 1.010 131 A HN 0.492 nan 8.150 nan 0.000 0.493 132 E N 0.209 120.407 120.200 -0.003 0.000 2.431 132 E HA 0.072 4.424 4.350 0.003 0.000 0.200 132 E C -0.378 176.186 176.600 -0.060 0.000 0.995 132 E CA 0.563 56.939 56.400 -0.040 0.000 0.915 132 E CB 0.535 30.213 29.700 -0.038 0.000 0.930 132 E HN 0.646 nan 8.360 nan 0.000 0.496 133 T N 0.002 114.535 114.554 -0.034 0.000 2.886 133 T HA 0.318 4.670 4.350 0.003 0.000 0.292 133 T C -1.660 173.017 174.700 -0.039 0.000 1.012 133 T CA -0.560 61.523 62.100 -0.030 0.000 0.982 133 T CB 1.468 70.340 68.868 0.006 0.000 1.018 133 T HN -0.008 nan 8.240 nan 0.000 0.451 134 Y N 2.747 122.978 120.300 -0.114 0.000 2.345 134 Y HA 0.588 5.141 4.550 0.004 0.000 0.331 134 Y C -0.585 175.385 175.900 0.116 0.000 0.959 134 Y CA -0.655 57.417 58.100 -0.046 0.000 1.204 134 Y CB 0.825 39.237 38.460 -0.080 0.000 1.135 134 Y HN 0.423 nan 8.280 nan 0.000 0.477 135 V N 5.150 124.913 119.914 -0.252 0.000 2.644 135 V HA 0.740 4.862 4.120 0.003 0.000 0.295 135 V C -0.214 175.958 176.094 0.131 0.000 1.053 135 V CA -0.454 61.837 62.300 -0.016 0.000 0.987 135 V CB 1.396 33.120 31.823 -0.166 0.000 1.006 135 V HN 0.853 nan 8.190 nan 0.000 0.472 136 A N 4.442 127.461 122.820 0.331 0.000 2.332 136 A HA 0.617 4.940 4.320 0.003 0.000 0.300 136 A C -1.483 176.313 177.584 0.353 0.000 1.153 136 A CA -0.468 51.797 52.037 0.378 0.000 0.764 136 A CB 0.624 20.004 19.000 0.633 0.000 1.174 136 A HN 0.917 nan 8.150 nan 0.000 0.467 137 W N 3.388 124.733 121.300 0.075 0.000 2.318 137 W HA 0.566 5.229 4.660 0.004 0.000 0.315 137 W C 0.341 176.844 176.519 -0.026 0.000 1.033 137 W CA -1.021 56.344 57.345 0.033 0.000 1.275 137 W CB 1.353 30.811 29.460 -0.003 0.000 1.250 137 W HN 0.780 nan 8.180 nan 0.000 0.421 138 G N 3.779 112.290 108.800 -0.482 0.000 3.458 138 G HA2 0.296 4.259 3.960 0.003 0.000 0.256 138 G HA3 0.296 4.259 3.960 0.003 0.000 0.256 138 G C 0.910 175.238 174.900 -0.953 0.000 0.938 138 G CA 0.030 44.778 45.100 -0.587 0.000 1.890 138 G HN 0.858 nan 8.290 nan 0.000 0.639 139 G N 1.017 108.783 108.800 -1.723 0.000 2.471 139 G HA2 -0.133 3.830 3.960 0.003 0.000 0.219 139 G HA3 -0.133 3.830 3.960 0.003 0.000 0.219 139 G C 1.632 176.075 174.900 -0.763 0.000 1.125 139 G CA 0.060 44.010 45.100 -1.917 0.000 0.775 139 G HN 0.433 nan 8.290 nan 0.000 0.548 140 R N 0.501 120.691 120.500 -0.518 0.000 2.393 140 R HA 0.121 4.463 4.340 0.003 0.000 0.244 140 R C -0.320 175.861 176.300 -0.198 0.000 0.920 140 R CA 0.015 55.966 56.100 -0.248 0.000 1.076 140 R CB 0.432 30.663 30.300 -0.115 0.000 1.119 140 R HN 0.296 nan 8.270 nan 0.000 0.524 141 E N 1.381 121.427 120.200 -0.255 0.000 2.052 141 E HA 0.424 4.776 4.350 0.003 0.000 0.283 141 E C 0.633 177.150 176.600 -0.139 0.000 1.071 141 E CA -0.086 56.212 56.400 -0.171 0.000 0.851 141 E CB 1.183 30.776 29.700 -0.179 0.000 1.066 141 E HN 0.343 nan 8.360 nan 0.000 0.396 142 G N 1.012 109.756 108.800 -0.093 0.000 2.441 142 G HA2 0.519 4.481 3.960 0.003 0.000 0.222 142 G HA3 0.519 4.481 3.960 0.003 0.000 0.222 142 G C -1.581 173.288 174.900 -0.051 0.000 1.254 142 G CA -0.059 44.996 45.100 -0.076 0.000 0.959 142 G HN 0.687 nan 8.290 nan 0.000 0.474 143 A N -1.616 121.177 122.820 -0.044 0.000 2.597 143 A HA 0.768 5.091 4.320 0.003 0.000 0.292 143 A C -0.315 177.254 177.584 -0.024 0.000 1.057 143 A CA 0.269 52.288 52.037 -0.029 0.000 0.674 143 A CB 1.351 20.338 19.000 -0.022 0.000 1.278 143 A HN 0.605 nan 8.150 nan 0.000 0.416 144 E N 0.136 120.326 120.200 -0.017 0.000 2.460 144 E HA 0.212 4.564 4.350 0.003 0.000 0.200 144 E C 0.339 176.934 176.600 -0.009 0.000 1.011 144 E CA 1.128 57.520 56.400 -0.012 0.000 0.912 144 E CB 0.630 30.324 29.700 -0.010 0.000 0.953 144 E HN 0.756 nan 8.360 nan 0.000 0.494 145 S N -2.274 113.421 115.700 -0.009 0.000 2.588 145 S HA 0.591 5.063 4.470 0.003 0.000 0.275 145 S C 1.050 175.647 174.600 -0.005 0.000 1.130 145 S CA -0.574 57.622 58.200 -0.005 0.000 0.855 145 S CB 1.386 64.583 63.200 -0.004 0.000 1.116 145 S HN 0.014 nan 8.310 nan 0.000 0.472 146 G N 0.483 109.282 108.800 -0.003 0.000 2.421 146 G HA2 0.172 4.134 3.960 0.003 0.000 0.217 146 G HA3 0.172 4.134 3.960 0.003 0.000 0.217 146 G C 1.097 175.997 174.900 -0.001 0.000 1.143 146 G CA 0.551 45.650 45.100 -0.001 0.000 0.784 146 G HN 1.089 nan 8.290 nan 0.000 0.541 147 G N 0.409 109.209 108.800 -0.000 0.000 2.712 147 G HA2 0.262 4.224 3.960 0.003 0.000 0.212 147 G HA3 0.262 4.224 3.960 0.003 0.000 0.212 147 G C 1.750 176.650 174.900 0.000 0.000 1.142 147 G CA 1.077 46.177 45.100 0.001 0.000 0.789 147 G HN 0.539 nan 8.290 nan 0.000 0.535 148 A N -0.649 122.169 122.820 -0.002 0.000 2.066 148 A HA 0.304 4.626 4.320 0.003 0.000 0.218 148 A C 1.172 178.755 177.584 -0.001 0.000 1.157 148 A CA 1.078 53.114 52.037 -0.002 0.000 0.670 148 A CB 0.031 19.027 19.000 -0.005 0.000 0.804 148 A HN 0.198 nan 8.150 nan 0.000 0.453 149 K N 0.680 121.079 120.400 -0.002 0.000 2.615 149 K HA 0.208 4.530 4.320 0.003 0.000 0.249 149 K C -1.898 174.703 176.600 0.002 0.000 0.977 149 K CA -0.480 55.806 56.287 -0.001 0.000 0.833 149 K CB 1.032 33.527 32.500 -0.008 0.000 1.208 149 K HN 0.100 nan 8.250 nan 0.000 0.443 150 D N 4.488 124.892 120.400 0.007 0.000 2.336 150 D HA 0.053 4.695 4.640 0.003 0.000 0.249 150 D C 0.575 176.883 176.300 0.013 0.000 1.213 150 D CA 0.017 54.023 54.000 0.010 0.000 0.870 150 D CB 1.256 42.063 40.800 0.012 0.000 1.076 150 D HN 0.334 nan 8.370 nan 0.000 0.483 151 V N 5.593 125.514 119.914 0.013 0.000 2.667 151 V HA -0.164 3.958 4.120 0.003 0.000 0.252 151 V C 2.517 178.628 176.094 0.028 0.000 1.065 151 V CA 1.235 63.544 62.300 0.015 0.000 1.083 151 V CB -0.342 31.488 31.823 0.012 0.000 0.692 151 V HN 0.538 nan 8.190 nan 0.000 0.468 152 R N 0.067 120.586 120.500 0.031 0.000 2.081 152 R HA -0.143 4.199 4.340 0.003 0.000 0.235 152 R C 2.028 178.353 176.300 0.042 0.000 1.131 152 R CA 1.667 57.791 56.100 0.041 0.000 0.960 152 R CB -0.411 29.910 30.300 0.034 0.000 0.856 152 R HN 0.492 nan 8.270 nan 0.000 0.436 153 D N 0.653 121.072 120.400 0.032 0.000 2.144 153 D HA -0.098 4.544 4.640 0.003 0.000 0.200 153 D C 1.805 178.129 176.300 0.039 0.000 0.978 153 D CA 1.369 55.388 54.000 0.032 0.000 0.833 153 D CB -0.138 40.676 40.800 0.024 0.000 0.961 153 D HN 0.242 nan 8.370 nan 0.000 0.470 154 A N 0.726 123.567 122.820 0.034 0.000 1.898 154 A HA -0.091 4.231 4.320 0.003 0.000 0.216 154 A C 2.380 179.996 177.584 0.054 0.000 1.181 154 A CA 0.750 52.807 52.037 0.033 0.000 0.620 154 A CB -0.698 18.309 19.000 0.013 0.000 0.819 154 A HN 0.188 nan 8.150 nan 0.000 0.442 155 L N -0.524 120.740 121.223 0.067 0.000 2.141 155 L HA -0.175 4.167 4.340 0.003 0.000 0.209 155 L C 1.995 178.974 176.870 0.181 0.000 1.094 155 L CA 1.202 56.122 54.840 0.134 0.000 0.763 155 L CB -0.612 41.537 42.059 0.150 0.000 0.908 155 L HN 0.291 nan 8.230 nan 0.000 0.437 156 D N -0.100 120.366 120.400 0.110 0.000 2.117 156 D HA -0.148 4.494 4.640 0.003 0.000 0.197 156 D C 2.367 178.716 176.300 0.081 0.000 0.987 156 D CA 0.953 55.004 54.000 0.086 0.000 0.829 156 D CB -0.091 40.739 40.800 0.050 0.000 0.961 156 D HN 0.132 nan 8.370 nan 0.000 0.460 157 R N -0.035 120.507 120.500 0.070 0.000 2.092 157 R HA -0.036 4.306 4.340 0.003 0.000 0.231 157 R C 2.208 178.548 176.300 0.065 0.000 1.119 157 R CA 0.461 56.591 56.100 0.049 0.000 0.970 157 R CB -0.705 29.623 30.300 0.047 0.000 0.864 157 R HN 0.278 nan 8.270 nan 0.000 0.440 158 M N 1.259 120.942 119.600 0.139 0.000 2.132 158 M HA -0.133 4.349 4.480 0.003 0.000 0.263 158 M C 2.204 178.747 176.300 0.406 0.000 1.065 158 M CA 1.723 57.162 55.300 0.231 0.000 1.122 158 M CB -0.122 32.568 32.600 0.150 0.000 1.365 158 M HN -0.038 nan 8.290 nan 0.000 0.411 159 K N -0.264 120.390 120.400 0.424 0.000 2.057 159 K HA -0.238 4.084 4.320 0.003 0.000 0.207 159 K C 2.028 178.672 176.600 0.073 0.000 1.049 159 K CA 1.869 58.308 56.287 0.253 0.000 0.931 159 K CB -0.377 32.161 32.500 0.065 0.000 0.714 159 K HN 0.563 nan 8.250 nan 0.000 0.440 160 E N 0.047 120.262 120.200 0.024 0.000 2.077 160 E HA -0.216 4.136 4.350 0.003 0.000 0.193 160 E C 1.806 178.325 176.600 -0.134 0.000 0.989 160 E CA 1.120 57.493 56.400 -0.046 0.000 0.800 160 E CB -0.159 29.519 29.700 -0.037 0.000 0.746 160 E HN 0.461 nan 8.360 nan 0.000 0.452 161 A N 0.468 123.139 122.820 -0.250 0.000 1.858 161 A HA -0.165 4.157 4.320 0.003 0.000 0.216 161 A C 1.921 179.147 177.584 -0.595 0.000 1.190 161 A CA 1.411 53.076 52.037 -0.619 0.000 0.617 161 A CB -0.962 17.319 19.000 -1.199 0.000 0.827 161 A HN 0.344 nan 8.150 nan 0.000 0.443 162 F N 0.576 120.349 119.950 -0.296 0.000 2.186 162 F HA -0.125 4.404 4.527 0.004 0.000 0.299 162 F C 2.067 177.780 175.800 -0.146 0.000 1.090 162 F CA 1.553 59.418 58.000 -0.224 0.000 1.307 162 F CB -0.332 38.558 39.000 -0.183 0.000 1.019 162 F HN 0.210 nan 8.300 nan 0.000 0.489 163 D N 0.076 120.487 120.400 0.019 0.000 2.144 163 D HA -0.123 4.519 4.640 0.003 0.000 0.200 163 D C 2.481 178.800 176.300 0.032 0.000 0.978 163 D CA 0.979 54.999 54.000 0.034 0.000 0.833 163 D CB -0.441 40.350 40.800 -0.014 0.000 0.961 163 D HN 0.227 nan 8.370 nan 0.000 0.470 164 L N 0.265 121.459 121.223 -0.047 0.000 2.046 164 L HA -0.134 4.208 4.340 0.003 0.000 0.208 164 L C 2.526 179.399 176.870 0.004 0.000 1.077 164 L CA 0.656 55.471 54.840 -0.041 0.000 0.747 164 L CB -0.292 41.698 42.059 -0.115 0.000 0.896 164 L HN 0.046 nan 8.230 nan 0.000 0.432 165 L N -0.709 120.472 121.223 -0.069 0.000 2.083 165 L HA -0.158 4.184 4.340 0.003 0.000 0.209 165 L C 2.619 179.616 176.870 0.211 0.000 1.083 165 L CA 1.342 56.186 54.840 0.006 0.000 0.752 165 L CB -1.156 40.737 42.059 -0.277 0.000 0.899 165 L HN 0.347 nan 8.230 nan 0.000 0.433 166 G N -0.603 108.321 108.800 0.206 0.000 2.402 166 G HA2 -0.271 3.691 3.960 0.003 0.000 0.216 166 G HA3 -0.271 3.691 3.960 0.003 0.000 0.216 166 G C 1.467 176.488 174.900 0.202 0.000 1.162 166 G CA 0.627 45.910 45.100 0.304 0.000 0.777 166 G HN 0.420 nan 8.290 nan 0.000 0.539 167 E N -0.787 119.503 120.200 0.150 0.000 2.110 167 E HA -0.200 4.152 4.350 0.003 0.000 0.193 167 E C 2.007 178.663 176.600 0.095 0.000 0.988 167 E CA 0.830 57.288 56.400 0.098 0.000 0.804 167 E CB -0.262 29.483 29.700 0.074 0.000 0.745 167 E HN 0.519 nan 8.360 nan 0.000 0.458 168 Y N 0.589 120.903 120.300 0.023 0.000 2.114 168 Y HA -0.211 4.341 4.550 0.003 0.000 0.284 168 Y C 2.133 178.008 175.900 -0.042 0.000 1.143 168 Y CA 1.524 59.618 58.100 -0.010 0.000 1.135 168 Y CB -0.543 37.925 38.460 0.013 0.000 0.980 168 Y HN -0.118 nan 8.280 nan 0.000 0.499 169 V N 0.290 120.228 119.914 0.040 0.000 2.392 169 V HA -0.345 3.777 4.120 0.003 0.000 0.249 169 V C 2.474 178.465 176.094 -0.173 0.000 1.059 169 V CA 2.649 64.916 62.300 -0.054 0.000 1.051 169 V CB -1.199 30.748 31.823 0.206 0.000 0.658 169 V HN 0.750 nan 8.190 nan 0.000 0.455 170 T N -1.877 112.631 114.554 -0.077 0.000 2.942 170 T HA -0.131 4.221 4.350 0.003 0.000 0.265 170 T C 1.957 176.566 174.700 -0.152 0.000 1.062 170 T CA 1.378 63.430 62.100 -0.081 0.000 1.139 170 T CB -0.467 68.393 68.868 -0.013 0.000 0.883 170 T HN 0.605 nan 8.240 nan 0.000 0.468 171 S N 1.248 116.833 115.700 -0.193 0.000 2.453 171 S HA -0.055 4.417 4.470 0.003 0.000 0.231 171 S C 2.028 176.435 174.600 -0.321 0.000 1.005 171 S CA 0.234 58.312 58.200 -0.203 0.000 0.949 171 S CB -0.430 62.678 63.200 -0.153 0.000 0.774 171 S HN 0.358 nan 8.310 nan 0.000 0.510 172 Q N 0.705 120.169 119.800 -0.559 0.000 2.424 172 Q HA 0.230 4.572 4.340 0.003 0.000 0.204 172 Q C 1.526 177.207 176.000 -0.531 0.000 0.933 172 Q CA 0.727 56.076 55.803 -0.757 0.000 0.929 172 Q CB -0.257 27.522 28.738 -1.598 0.000 1.037 172 Q HN 0.813 nan 8.270 nan 0.000 0.511 173 G N 0.808 109.408 108.800 -0.334 0.000 2.160 173 G HA2 -0.268 3.694 3.960 0.003 0.000 0.251 173 G HA3 -0.268 3.694 3.960 0.003 0.000 0.251 173 G C -0.371 174.525 174.900 -0.007 0.000 1.008 173 G CA -0.037 44.980 45.100 -0.139 0.000 0.724 173 G HN 0.183 nan 8.290 nan 0.000 0.514 174 Y N 0.691 120.928 120.300 -0.105 0.000 2.411 174 Y HA 0.390 4.943 4.550 0.004 0.000 0.333 174 Y C 0.713 176.560 175.900 -0.088 0.000 1.186 174 Y CA -1.249 56.796 58.100 -0.091 0.000 1.381 174 Y CB 0.637 39.035 38.460 -0.104 0.000 1.273 174 Y HN 0.095 nan 8.280 nan 0.000 0.546 175 D N 3.534 123.977 120.400 0.072 0.000 2.564 175 D HA 0.347 4.989 4.640 0.003 0.000 0.226 175 D C -0.594 175.669 176.300 -0.062 0.000 1.149 175 D CA 0.240 54.232 54.000 -0.013 0.000 0.994 175 D CB -0.041 40.743 40.800 -0.026 0.000 1.029 175 D HN 0.376 nan 8.370 nan 0.000 0.517 176 I N 0.252 120.767 120.570 -0.091 0.000 2.802 176 I HA 0.467 4.639 4.170 0.003 0.000 0.298 176 I C -1.081 174.870 176.117 -0.277 0.000 1.176 176 I CA -0.843 60.354 61.300 -0.172 0.000 1.025 176 I CB 1.706 39.596 38.000 -0.184 0.000 1.243 176 I HN -0.060 nan 8.210 nan 0.000 0.424 177 R N 4.604 124.934 120.500 -0.284 0.000 2.854 177 R HA 0.603 4.945 4.340 0.003 0.000 0.271 177 R C -1.658 174.509 176.300 -0.222 0.000 0.996 177 R CA -0.598 55.351 56.100 -0.251 0.000 0.961 177 R CB 1.935 32.111 30.300 -0.206 0.000 1.182 177 R HN 0.322 nan 8.270 nan 0.000 0.479 178 F N 0.446 120.501 119.950 0.175 0.000 2.432 178 F HA 0.621 5.150 4.527 0.004 0.000 0.329 178 F C 0.304 176.310 175.800 0.343 0.000 1.076 178 F CA -0.610 57.560 58.000 0.283 0.000 1.018 178 F CB 1.889 41.070 39.000 0.301 0.000 1.201 178 F HN 0.448 nan 8.300 nan 0.000 0.489 179 A N 3.534 126.639 122.820 0.476 0.000 2.353 179 A HA 0.737 5.060 4.320 0.003 0.000 0.299 179 A C -0.929 176.818 177.584 0.271 0.000 1.089 179 A CA -0.542 51.678 52.037 0.305 0.000 0.736 179 A CB 0.511 19.672 19.000 0.269 0.000 1.195 179 A HN 0.710 nan 8.150 nan 0.000 0.447 180 I N 1.593 122.276 120.570 0.189 0.000 2.365 180 I HA 0.243 4.415 4.170 0.003 0.000 0.291 180 I C 0.494 176.724 176.117 0.188 0.000 1.004 180 I CA -0.065 61.344 61.300 0.182 0.000 1.311 180 I CB 1.551 39.578 38.000 0.046 0.000 1.401 180 I HN 0.778 nan 8.210 nan 0.000 0.491 181 E N 8.680 129.034 120.200 0.256 0.000 2.055 181 E HA 0.357 4.709 4.350 0.003 0.000 0.274 181 E C -2.421 174.393 176.600 0.356 0.000 0.949 181 E CA -1.972 54.603 56.400 0.292 0.000 0.775 181 E CB 1.010 30.900 29.700 0.317 0.000 1.097 181 E HN 0.235 nan 8.360 nan 0.000 0.404 182 P HA 0.247 nan 4.420 nan 0.000 0.281 182 P C -1.337 176.150 177.300 0.312 0.000 1.249 182 P CA -0.492 62.755 63.100 0.244 0.000 0.810 182 P CB 0.964 32.772 31.700 0.180 0.000 1.008 183 K N 2.101 122.609 120.400 0.181 0.000 2.557 183 K HA 0.315 4.637 4.320 0.003 0.000 0.257 183 K C -2.405 174.184 176.600 -0.019 0.000 0.933 183 K CA -1.745 54.545 56.287 0.006 0.000 0.820 183 K CB 2.345 34.776 32.500 -0.116 0.000 1.330 183 K HN 0.079 nan 8.250 nan 0.000 0.432 184 P HA -0.062 nan 4.420 nan 0.000 0.221 184 P C -0.675 176.594 177.300 -0.052 0.000 1.155 184 P CA 0.793 63.864 63.100 -0.049 0.000 0.812 184 P CB 0.074 31.758 31.700 -0.025 0.000 0.801 185 N N -1.239 117.434 118.700 -0.045 0.000 3.046 185 N HA 0.110 4.852 4.740 0.003 0.000 0.243 185 N C -1.359 174.144 175.510 -0.012 0.000 1.452 185 N CA -0.507 52.526 53.050 -0.028 0.000 0.882 185 N CB 1.589 40.067 38.487 -0.015 0.000 1.425 185 N HN -0.125 nan 8.380 nan 0.000 0.517 186 E N -0.016 120.189 120.200 0.008 0.000 7.393 186 E HA -0.081 4.271 4.350 0.003 0.000 0.240 186 E C -2.266 174.382 176.600 0.081 0.000 0.908 186 E CA -0.144 56.279 56.400 0.038 0.000 1.573 186 E CB 0.127 29.858 29.700 0.050 0.000 0.911 186 E HN 0.605 nan 8.360 nan 0.000 0.268 187 P HA 0.036 nan 4.420 nan 0.000 0.245 187 P C 0.127 177.424 177.300 -0.005 0.000 1.203 187 P CA 0.317 63.434 63.100 0.029 0.000 0.792 187 P CB 0.295 32.018 31.700 0.038 0.000 0.997 188 R N -0.163 120.316 120.500 -0.035 0.000 2.528 188 R HA 0.372 4.714 4.340 0.003 0.000 0.271 188 R C 1.865 178.149 176.300 -0.027 0.000 1.056 188 R CA 0.008 56.084 56.100 -0.040 0.000 1.117 188 R CB -0.704 29.556 30.300 -0.068 0.000 1.085 188 R HN -0.028 nan 8.270 nan 0.000 0.530 189 G N 0.366 109.153 108.800 -0.022 0.000 2.422 189 G HA2 -0.141 3.821 3.960 0.003 0.000 0.218 189 G HA3 -0.141 3.821 3.960 0.003 0.000 0.218 189 G C -0.009 174.878 174.900 -0.021 0.000 1.146 189 G CA 0.766 45.858 45.100 -0.014 0.000 0.769 189 G HN 0.478 nan 8.290 nan 0.000 0.547 190 D N -0.740 119.640 120.400 -0.035 0.000 2.879 190 D HA 0.445 5.087 4.640 0.003 0.000 0.236 190 D C -0.795 175.464 176.300 -0.068 0.000 1.171 190 D CA -0.391 53.580 54.000 -0.048 0.000 0.868 190 D CB 2.476 43.249 40.800 -0.045 0.000 1.598 190 D HN -0.013 nan 8.370 nan 0.000 0.497 191 I N 1.819 122.338 120.570 -0.084 0.000 2.460 191 I HA 0.284 4.456 4.170 0.003 0.000 0.298 191 I C 0.427 176.471 176.117 -0.121 0.000 0.989 191 I CA -0.809 60.425 61.300 -0.111 0.000 1.173 191 I CB 1.619 39.550 38.000 -0.114 0.000 1.338 191 I HN 0.115 nan 8.210 nan 0.000 0.456 192 L N 6.009 127.155 121.223 -0.129 0.000 2.452 192 L HA 0.217 4.559 4.340 0.003 0.000 0.267 192 L C 0.255 177.037 176.870 -0.147 0.000 1.188 192 L CA -0.569 54.192 54.840 -0.132 0.000 0.821 192 L CB 0.222 42.206 42.059 -0.125 0.000 1.102 192 L HN 0.534 nan 8.230 nan 0.000 0.470 193 L N 1.876 123.010 121.223 -0.149 0.000 3.664 193 L HA -0.166 4.176 4.340 0.003 0.000 0.560 193 L C -1.680 175.129 176.870 -0.101 0.000 1.285 193 L CA -0.497 54.284 54.840 -0.098 0.000 0.864 193 L CB -1.154 40.828 42.059 -0.129 0.000 1.512 193 L HN 0.604 nan 8.230 nan 0.000 0.853 194 P HA -0.045 nan 4.420 nan 0.000 0.229 194 P C 0.762 178.033 177.300 -0.049 0.000 1.160 194 P CA 1.515 64.507 63.100 -0.181 0.000 0.777 194 P CB 0.294 31.820 31.700 -0.291 0.000 0.814 195 T N -5.358 109.222 114.554 0.043 0.000 2.865 195 T HA 0.340 4.692 4.350 0.003 0.000 0.294 195 T C 1.024 175.855 174.700 0.217 0.000 1.119 195 T CA -0.659 61.553 62.100 0.187 0.000 1.007 195 T CB 1.306 70.329 68.868 0.257 0.000 1.225 195 T HN -0.301 nan 8.240 nan 0.000 0.515 196 V N 1.463 121.484 119.914 0.178 0.000 2.324 196 V HA -0.067 4.056 4.120 0.003 0.000 0.250 196 V C 2.846 179.008 176.094 0.114 0.000 1.060 196 V CA 2.790 65.167 62.300 0.128 0.000 1.042 196 V CB -1.377 30.494 31.823 0.080 0.000 0.650 196 V HN 1.091 nan 8.190 nan 0.000 0.450 197 G N -1.250 107.619 108.800 0.115 0.000 2.421 197 G HA2 -0.266 3.696 3.960 0.003 0.000 0.216 197 G HA3 -0.266 3.696 3.960 0.003 0.000 0.216 197 G C 1.271 176.178 174.900 0.012 0.000 1.171 197 G CA 1.110 46.228 45.100 0.030 0.000 0.775 197 G HN 0.633 nan 8.290 nan 0.000 0.543 198 H N 0.827 119.927 119.070 0.050 0.000 2.387 198 H HA 0.166 4.724 4.556 0.003 0.000 0.299 198 H C 2.820 178.190 175.328 0.070 0.000 1.090 198 H CA 1.315 57.394 56.048 0.052 0.000 1.332 198 H CB -0.238 29.542 29.762 0.029 0.000 1.386 198 H HN 0.405 nan 8.280 nan 0.000 0.516 199 A N 0.797 123.731 122.820 0.190 0.000 1.877 199 A HA -0.112 4.210 4.320 0.003 0.000 0.216 199 A C 2.329 179.993 177.584 0.134 0.000 1.186 199 A CA 1.316 53.435 52.037 0.138 0.000 0.620 199 A CB -0.825 18.235 19.000 0.100 0.000 0.822 199 A HN 0.328 nan 8.150 nan 0.000 0.443 200 L N -0.739 120.535 121.223 0.085 0.000 2.042 200 L HA -0.226 4.116 4.340 0.003 0.000 0.210 200 L C 3.085 179.983 176.870 0.047 0.000 1.076 200 L CA 1.157 56.025 54.840 0.047 0.000 0.749 200 L CB -0.538 41.545 42.059 0.040 0.000 0.893 200 L HN 0.449 nan 8.230 nan 0.000 0.432 201 A N -0.322 122.536 122.820 0.064 0.000 1.898 201 A HA -0.250 4.072 4.320 0.003 0.000 0.216 201 A C 2.167 179.791 177.584 0.067 0.000 1.181 201 A CA 1.376 53.442 52.037 0.048 0.000 0.620 201 A CB -0.781 18.237 19.000 0.029 0.000 0.819 201 A HN 0.416 nan 8.150 nan 0.000 0.442 202 F N 0.717 120.646 119.950 -0.036 0.000 2.134 202 F HA -0.136 4.393 4.527 0.003 0.000 0.299 202 F C 1.853 177.583 175.800 -0.116 0.000 1.097 202 F CA 1.574 59.538 58.000 -0.060 0.000 1.264 202 F CB -0.241 38.729 39.000 -0.050 0.000 1.001 202 F HN 0.173 nan 8.300 nan 0.000 0.479 203 I N 0.451 120.930 120.570 -0.152 0.000 2.335 203 I HA -0.261 3.911 4.170 0.003 0.000 0.251 203 I C 1.989 177.938 176.117 -0.281 0.000 1.129 203 I CA 1.196 62.315 61.300 -0.302 0.000 1.402 203 I CB -0.492 37.446 38.000 -0.103 0.000 1.069 203 I HN 0.136 nan 8.210 nan 0.000 0.424 204 E N 0.611 120.706 120.200 -0.174 0.000 2.409 204 E HA -0.109 4.243 4.350 0.003 0.000 0.198 204 E C 1.718 178.220 176.600 -0.163 0.000 1.024 204 E CA 0.589 56.914 56.400 -0.124 0.000 0.861 204 E CB -0.064 29.595 29.700 -0.068 0.000 0.788 204 E HN 0.428 nan 8.360 nan 0.000 0.521 205 R N 0.046 120.386 120.500 -0.268 0.000 2.334 205 R HA 0.237 4.579 4.340 0.003 0.000 0.216 205 R C 0.888 176.992 176.300 -0.328 0.000 0.905 205 R CA -0.121 55.822 56.100 -0.262 0.000 1.064 205 R CB 0.167 30.316 30.300 -0.252 0.000 1.046 205 R HN 0.139 nan 8.270 nan 0.000 0.508 206 L N 0.928 121.903 121.223 -0.415 0.000 2.466 206 L HA 0.073 4.416 4.340 0.003 0.000 0.257 206 L C 1.716 178.481 176.870 -0.174 0.000 1.189 206 L CA -0.339 54.269 54.840 -0.386 0.000 0.813 206 L CB 0.583 42.270 42.059 -0.620 0.000 1.118 206 L HN -0.110 nan 8.230 nan 0.000 0.471 207 E N 0.979 121.120 120.200 -0.099 0.000 2.107 207 E HA -0.065 4.287 4.350 0.003 0.000 0.191 207 E C 0.341 176.964 176.600 0.039 0.000 0.982 207 E CA 1.234 57.621 56.400 -0.021 0.000 0.809 207 E CB 0.115 29.817 29.700 0.004 0.000 0.756 207 E HN 0.413 nan 8.360 nan 0.000 0.459 208 R N 0.479 121.055 120.500 0.127 0.000 2.564 208 R HA 0.205 4.548 4.340 0.003 0.000 0.282 208 R C -2.021 174.464 176.300 0.308 0.000 1.573 208 R CA -1.326 54.890 56.100 0.193 0.000 1.588 208 R CB 1.057 31.485 30.300 0.213 0.000 1.154 208 R HN -0.068 nan 8.270 nan 0.000 0.606 209 P HA -0.228 nan 4.420 nan 0.000 0.219 209 P C 1.034 178.507 177.300 0.287 0.000 1.146 209 P CA 1.075 64.296 63.100 0.203 0.000 0.808 209 P CB 0.292 32.023 31.700 0.051 0.000 0.779 210 E N 0.383 120.707 120.200 0.207 0.000 2.333 210 E HA -0.131 4.221 4.350 0.003 0.000 0.198 210 E C 1.553 178.290 176.600 0.228 0.000 1.007 210 E CA 0.907 57.420 56.400 0.189 0.000 0.845 210 E CB -1.116 28.652 29.700 0.113 0.000 0.766 210 E HN 0.330 nan 8.360 nan 0.000 0.507 211 L N -0.226 121.105 121.223 0.180 0.000 2.599 211 L HA 0.115 4.457 4.340 0.003 0.000 0.230 211 L C 0.079 176.920 176.870 -0.049 0.000 1.141 211 L CA 0.202 55.024 54.840 -0.030 0.000 0.877 211 L CB -0.135 41.753 42.059 -0.284 0.000 1.009 211 L HN -0.014 nan 8.230 nan 0.000 0.447 212 Y N -0.801 119.715 120.300 0.360 0.000 2.425 212 Y HA 0.686 5.238 4.550 0.003 0.000 0.344 212 Y C 0.566 176.353 175.900 -0.189 0.000 0.969 212 Y CA -0.873 57.363 58.100 0.226 0.000 1.052 212 Y CB 1.761 40.251 38.460 0.050 0.000 1.215 212 Y HN -0.151 nan 8.280 nan 0.000 0.451 213 G N 0.542 109.075 108.800 -0.444 0.000 3.135 213 G HA2 0.680 4.642 3.960 0.003 0.000 0.278 213 G HA3 0.680 4.642 3.960 0.003 0.000 0.278 213 G C -1.341 173.346 174.900 -0.355 0.000 1.302 213 G CA -0.815 43.658 45.100 -1.046 0.000 0.880 213 G HN 0.701 nan 8.290 nan 0.000 0.574 214 V N -1.968 117.783 119.914 -0.272 0.000 2.815 214 V HA 0.781 4.904 4.120 0.003 0.000 0.314 214 V C -0.724 175.413 176.094 0.070 0.000 1.064 214 V CA -1.219 61.063 62.300 -0.032 0.000 0.952 214 V CB 1.961 33.781 31.823 -0.004 0.000 1.020 214 V HN 0.608 nan 8.190 nan 0.000 0.439 215 N N 3.140 121.923 118.700 0.139 0.000 2.851 215 N HA 0.550 5.292 4.740 0.003 0.000 0.248 215 N C -2.966 172.654 175.510 0.183 0.000 1.221 215 N CA -1.810 51.358 53.050 0.196 0.000 0.847 215 N CB 1.337 39.948 38.487 0.207 0.000 1.150 215 N HN 0.525 nan 8.380 nan 0.000 0.507 216 P HA 0.178 nan 4.420 nan 0.000 0.274 216 P C -0.909 176.543 177.300 0.255 0.000 1.231 216 P CA -0.100 63.150 63.100 0.249 0.000 0.790 216 P CB 0.900 32.739 31.700 0.231 0.000 0.951 217 E N 1.186 121.458 120.200 0.121 0.000 2.210 217 E HA 0.213 4.565 4.350 0.003 0.000 0.266 217 E C 0.630 176.903 176.600 -0.544 0.000 0.883 217 E CA -0.749 55.497 56.400 -0.255 0.000 0.761 217 E CB 1.289 30.531 29.700 -0.763 0.000 1.156 217 E HN -0.001 nan 8.360 nan 0.000 0.412 218 V N 4.014 123.353 119.914 -0.957 0.000 2.231 218 V HA -0.292 3.830 4.120 0.003 0.000 0.250 218 V C 1.979 177.695 176.094 -0.629 0.000 1.058 218 V CA 2.578 64.032 62.300 -1.410 0.000 1.022 218 V CB -0.731 30.670 31.823 -0.704 0.000 0.640 218 V HN 0.929 nan 8.190 nan 0.000 0.445 219 G N -2.043 106.546 108.800 -0.353 0.000 2.443 219 G HA2 -0.195 3.767 3.960 0.003 0.000 0.219 219 G HA3 -0.195 3.767 3.960 0.003 0.000 0.219 219 G C 1.265 176.176 174.900 0.019 0.000 1.131 219 G CA 0.780 45.796 45.100 -0.141 0.000 0.775 219 G HN 0.682 nan 8.290 nan 0.000 0.547 220 H N 0.124 119.133 119.070 -0.102 0.000 2.326 220 H HA -0.020 4.538 4.556 0.004 0.000 0.301 220 H C 2.456 177.802 175.328 0.030 0.000 1.081 220 H CA 0.920 56.956 56.048 -0.021 0.000 1.334 220 H CB 0.332 30.105 29.762 0.017 0.000 1.385 220 H HN 0.239 nan 8.280 nan 0.000 0.504 221 E N 1.090 121.419 120.200 0.215 0.000 2.150 221 E HA -0.147 4.205 4.350 0.003 0.000 0.193 221 E C 2.051 178.731 176.600 0.133 0.000 0.985 221 E CA 0.779 57.311 56.400 0.220 0.000 0.814 221 E CB -0.149 29.781 29.700 0.383 0.000 0.752 221 E HN 0.638 nan 8.360 nan 0.000 0.466 222 Q N -0.179 119.666 119.800 0.076 0.000 2.291 222 Q HA 0.039 4.381 4.340 0.003 0.000 0.205 222 Q C 2.007 178.018 176.000 0.018 0.000 0.970 222 Q CA 0.635 56.457 55.803 0.032 0.000 0.876 222 Q CB -0.127 28.600 28.738 -0.018 0.000 0.935 222 Q HN 0.272 nan 8.270 nan 0.000 0.455 223 M N -0.508 119.108 119.600 0.027 0.000 2.549 223 M HA -0.057 4.425 4.480 0.003 0.000 0.260 223 M C 1.507 177.819 176.300 0.020 0.000 1.076 223 M CA 0.802 56.109 55.300 0.011 0.000 1.090 223 M CB 0.248 32.853 32.600 0.009 0.000 1.418 223 M HN 0.123 nan 8.290 nan 0.000 0.486 224 A N -0.618 122.225 122.820 0.038 0.000 2.430 224 A HA 0.512 4.834 4.320 0.003 0.000 0.243 224 A C 1.459 179.066 177.584 0.037 0.000 1.254 224 A CA 0.409 52.468 52.037 0.038 0.000 0.914 224 A CB -0.373 18.658 19.000 0.052 0.000 0.998 224 A HN 0.558 nan 8.150 nan 0.000 0.515 225 G N -0.548 108.271 108.800 0.031 0.000 2.153 225 G HA2 -0.223 3.739 3.960 0.003 0.000 0.252 225 G HA3 -0.223 3.739 3.960 0.003 0.000 0.252 225 G C 0.118 175.033 174.900 0.026 0.000 0.994 225 G CA 0.554 45.667 45.100 0.021 0.000 0.698 225 G HN 0.456 nan 8.290 nan 0.000 0.521 226 L N -0.218 121.034 121.223 0.049 0.000 2.439 226 L HA 0.428 4.770 4.340 0.003 0.000 0.259 226 L C 0.762 177.658 176.870 0.043 0.000 1.129 226 L CA -1.092 53.778 54.840 0.051 0.000 0.803 226 L CB 0.717 42.828 42.059 0.087 0.000 1.161 226 L HN 0.151 nan 8.230 nan 0.000 0.462 227 N N 0.644 119.338 118.700 -0.011 0.000 2.406 227 N HA 0.007 4.749 4.740 0.003 0.000 0.251 227 N C 0.409 175.940 175.510 0.036 0.000 1.069 227 N CA 0.010 53.009 53.050 -0.086 0.000 0.947 227 N CB 0.697 38.921 38.487 -0.438 0.000 1.111 227 N HN 0.504 nan 8.380 nan 0.000 0.497 228 F N 6.938 126.873 119.950 -0.026 0.000 2.075 228 F HA 0.091 4.620 4.527 0.003 0.000 0.297 228 F C -0.898 174.927 175.800 0.042 0.000 1.113 228 F CA 0.998 59.012 58.000 0.022 0.000 1.218 228 F CB -0.873 38.149 39.000 0.036 0.000 0.984 228 F HN 0.478 nan 8.300 nan 0.000 0.472 229 P HA -0.199 nan 4.420 nan 0.000 0.216 229 P C 1.295 178.607 177.300 0.020 0.000 1.150 229 P CA 2.096 65.198 63.100 0.003 0.000 0.843 229 P CB -0.340 31.441 31.700 0.135 0.000 0.787 230 H N -1.579 117.426 119.070 -0.109 0.000 2.353 230 H HA -0.061 4.497 4.556 0.003 0.000 0.300 230 H C 2.201 177.443 175.328 -0.144 0.000 1.090 230 H CA 0.905 56.879 56.048 -0.124 0.000 1.327 230 H CB -0.570 29.131 29.762 -0.102 0.000 1.383 230 H HN 0.188 nan 8.280 nan 0.000 0.508 231 G N 1.171 109.952 108.800 -0.032 0.000 2.402 231 G HA2 -0.183 3.779 3.960 0.003 0.000 0.216 231 G HA3 -0.183 3.779 3.960 0.003 0.000 0.216 231 G C 1.577 176.367 174.900 -0.184 0.000 1.162 231 G CA 0.434 45.477 45.100 -0.095 0.000 0.777 231 G HN 0.167 nan 8.290 nan 0.000 0.539 232 I N 2.005 122.367 120.570 -0.346 0.000 2.286 232 I HA -0.117 4.055 4.170 0.003 0.000 0.248 232 I C 3.218 179.251 176.117 -0.141 0.000 1.115 232 I CA 1.048 62.156 61.300 -0.321 0.000 1.392 232 I CB -1.310 36.418 38.000 -0.455 0.000 1.065 232 I HN 0.255 nan 8.210 nan 0.000 0.418 233 A N 0.063 122.823 122.820 -0.100 0.000 1.902 233 A HA -0.274 4.048 4.320 0.003 0.000 0.217 233 A C 2.360 179.946 177.584 0.004 0.000 1.181 233 A CA 1.868 53.878 52.037 -0.045 0.000 0.623 233 A CB -0.744 18.206 19.000 -0.085 0.000 0.818 233 A HN 0.531 nan 8.150 nan 0.000 0.443 234 Q N -0.679 119.105 119.800 -0.027 0.000 2.124 234 Q HA -0.094 4.248 4.340 0.003 0.000 0.202 234 Q C 2.161 178.246 176.000 0.143 0.000 0.977 234 Q CA 1.461 57.292 55.803 0.046 0.000 0.850 234 Q CB -0.330 28.400 28.738 -0.015 0.000 0.901 234 Q HN 0.618 nan 8.270 nan 0.000 0.429 235 A N 0.563 123.413 122.820 0.050 0.000 1.898 235 A HA -0.144 4.178 4.320 0.003 0.000 0.216 235 A C 2.014 179.640 177.584 0.071 0.000 1.181 235 A CA 1.067 53.127 52.037 0.039 0.000 0.620 235 A CB -0.652 18.333 19.000 -0.025 0.000 0.819 235 A HN 0.441 nan 8.150 nan 0.000 0.442 236 L N -2.591 118.676 121.223 0.073 0.000 2.046 236 L HA -0.205 4.137 4.340 0.003 0.000 0.208 236 L C 2.506 179.464 176.870 0.148 0.000 1.077 236 L CA 1.642 56.542 54.840 0.100 0.000 0.747 236 L CB -0.486 41.623 42.059 0.083 0.000 0.896 236 L HN 0.754 nan 8.230 nan 0.000 0.432 237 W N 0.775 122.065 121.300 -0.017 0.000 2.342 237 W HA -0.239 4.423 4.660 0.003 0.000 0.297 237 W C 2.312 178.828 176.519 -0.004 0.000 1.213 237 W CA 1.645 58.981 57.345 -0.014 0.000 1.251 237 W CB -0.058 29.384 29.460 -0.031 0.000 1.136 237 W HN 0.095 nan 8.180 nan 0.000 0.526 238 A N -0.174 122.696 122.820 0.084 0.000 2.208 238 A HA 0.339 4.661 4.320 0.003 0.000 0.209 238 A C 1.758 179.302 177.584 -0.066 0.000 1.161 238 A CA 1.109 53.099 52.037 -0.078 0.000 0.782 238 A CB -1.107 17.919 19.000 0.042 0.000 0.816 238 A HN 0.930 nan 8.150 nan 0.000 0.477 239 G N -0.768 108.031 108.800 -0.003 0.000 2.160 239 G HA2 -0.214 3.748 3.960 0.003 0.000 0.244 239 G HA3 -0.214 3.748 3.960 0.003 0.000 0.244 239 G C 0.501 175.481 174.900 0.134 0.000 1.022 239 G CA 0.552 45.688 45.100 0.059 0.000 0.741 239 G HN 0.353 nan 8.290 nan 0.000 0.508 240 K N -0.904 119.532 120.400 0.060 0.000 2.469 240 K HA 0.274 4.596 4.320 0.003 0.000 0.204 240 K C 0.584 177.106 176.600 -0.130 0.000 1.047 240 K CA -0.455 55.760 56.287 -0.121 0.000 1.072 240 K CB 0.768 33.163 32.500 -0.175 0.000 0.863 240 K HN 0.387 nan 8.250 nan 0.000 0.530 241 L N 2.123 123.414 121.223 0.113 0.000 2.356 241 L HA 0.207 4.549 4.340 0.003 0.000 0.282 241 L C 0.286 177.410 176.870 0.424 0.000 1.132 241 L CA 0.106 55.030 54.840 0.140 0.000 0.923 241 L CB -0.272 41.816 42.059 0.050 0.000 1.278 241 L HN -0.085 nan 8.230 nan 0.000 0.436 242 F N 2.743 122.791 119.950 0.164 0.000 2.619 242 F HA 0.238 4.767 4.527 0.003 0.000 0.293 242 F C 1.126 177.102 175.800 0.294 0.000 1.119 242 F CA 0.032 58.151 58.000 0.198 0.000 1.445 242 F CB -0.486 38.608 39.000 0.156 0.000 1.119 242 F HN 0.539 nan 8.300 nan 0.000 0.573 243 H N -1.614 117.651 119.070 0.325 0.000 2.987 243 H HA 0.450 5.009 4.556 0.004 0.000 0.316 243 H C -1.561 173.831 175.328 0.106 0.000 1.380 243 H CA -0.679 55.506 56.048 0.230 0.000 1.160 243 H CB 2.123 31.976 29.762 0.152 0.000 1.865 243 H HN -0.043 nan 8.280 nan 0.000 0.521 244 I N 2.103 122.576 120.570 -0.161 0.000 2.752 244 I HA 0.197 4.369 4.170 0.003 0.000 0.295 244 I C -1.517 174.580 176.117 -0.032 0.000 1.219 244 I CA -0.593 60.672 61.300 -0.058 0.000 1.030 244 I CB 2.172 40.047 38.000 -0.209 0.000 1.259 244 I HN 0.441 nan 8.210 nan 0.000 0.423 245 D N 7.459 127.896 120.400 0.061 0.000 2.344 245 D HA 0.523 5.165 4.640 0.003 0.000 0.239 245 D C -0.893 175.329 176.300 -0.130 0.000 1.064 245 D CA 0.087 54.106 54.000 0.032 0.000 0.829 245 D CB 1.979 42.828 40.800 0.082 0.000 1.129 245 D HN 0.312 nan 8.370 nan 0.000 0.506 246 L N 3.406 124.482 121.223 -0.245 0.000 2.307 246 L HA 0.537 4.880 4.340 0.003 0.000 0.284 246 L C 0.274 177.180 176.870 0.060 0.000 1.023 246 L CA -0.687 54.016 54.840 -0.228 0.000 0.810 246 L CB 0.938 42.590 42.059 -0.678 0.000 1.231 246 L HN 0.427 nan 8.230 nan 0.000 0.423 247 N N 1.593 120.401 118.700 0.180 0.000 3.441 247 N HA 0.589 5.331 4.740 0.003 0.000 0.313 247 N C -0.990 174.604 175.510 0.141 0.000 1.526 247 N CA -0.526 52.646 53.050 0.204 0.000 0.871 247 N CB 1.111 39.656 38.487 0.096 0.000 1.779 247 N HN 0.502 nan 8.380 nan 0.000 0.529 248 G N -1.577 107.242 108.800 0.033 0.000 2.574 248 G HA2 0.582 4.544 3.960 0.003 0.000 0.299 248 G HA3 0.582 4.544 3.960 0.003 0.000 0.299 248 G C -1.806 173.049 174.900 -0.076 0.000 1.298 248 G CA -0.368 44.702 45.100 -0.050 0.000 0.952 248 G HN 0.693 nan 8.290 nan 0.000 0.477 249 Q N 0.119 119.861 119.800 -0.097 0.000 2.295 249 Q HA 0.316 4.658 4.340 0.003 0.000 0.268 249 Q C -1.429 174.507 176.000 -0.106 0.000 1.010 249 Q CA -0.657 55.076 55.803 -0.116 0.000 0.856 249 Q CB 1.430 30.100 28.738 -0.113 0.000 1.349 249 Q HN 0.441 nan 8.270 nan 0.000 0.412 250 N N 3.156 121.785 118.700 -0.119 0.000 3.083 250 N HA 0.454 5.196 4.740 0.003 0.000 0.260 250 N C -0.053 175.407 175.510 -0.083 0.000 1.163 250 N CA 1.011 54.008 53.050 -0.089 0.000 1.060 250 N CB 0.848 39.289 38.487 -0.076 0.000 1.345 250 N HN 0.947 nan 8.380 nan 0.000 0.515 251 G N 1.064 109.824 108.800 -0.067 0.000 2.632 251 G HA2 -0.259 3.703 3.960 0.003 0.000 0.224 251 G HA3 -0.259 3.703 3.960 0.003 0.000 0.224 251 G C -0.283 174.587 174.900 -0.051 0.000 1.341 251 G CA -0.758 44.314 45.100 -0.046 0.000 0.880 251 G HN 0.420 nan 8.290 nan 0.000 0.566 252 I N 2.376 122.929 120.570 -0.028 0.000 2.281 252 I HA 0.471 4.643 4.170 0.003 0.000 0.293 252 I C 0.727 176.838 176.117 -0.011 0.000 1.085 252 I CA 0.191 61.481 61.300 -0.016 0.000 1.257 252 I CB 0.255 38.256 38.000 0.001 0.000 1.430 252 I HN 0.822 nan 8.210 nan 0.000 0.489 253 K N 4.978 125.362 120.400 -0.027 0.000 2.644 253 K HA 0.298 4.620 4.320 0.003 0.000 0.284 253 K C -0.831 175.770 176.600 0.001 0.000 1.023 253 K CA -1.071 55.224 56.287 0.012 0.000 0.809 253 K CB 0.555 33.055 32.500 0.000 0.000 1.504 253 K HN 0.194 nan 8.250 nan 0.000 0.365 254 Y N 0.432 120.743 120.300 0.018 0.000 2.757 254 Y HA 0.101 4.653 4.550 0.004 0.000 0.344 254 Y C 0.079 175.983 175.900 0.006 0.000 1.263 254 Y CA -0.336 57.774 58.100 0.017 0.000 1.493 254 Y CB -0.052 38.429 38.460 0.035 0.000 1.342 254 Y HN 0.614 nan 8.280 nan 0.000 0.627 255 D N 2.634 123.022 120.400 -0.020 0.000 2.368 255 D HA -0.014 4.628 4.640 0.003 0.000 0.268 255 D C 0.372 176.580 176.300 -0.153 0.000 1.298 255 D CA 0.473 54.425 54.000 -0.079 0.000 0.938 255 D CB 0.605 41.402 40.800 -0.004 0.000 1.101 255 D HN 0.732 nan 8.370 nan 0.000 0.509 256 Q N 1.886 121.500 119.800 -0.309 0.000 2.212 256 Q HA -0.029 4.313 4.340 0.003 0.000 0.199 256 Q C -0.051 175.879 176.000 -0.116 0.000 0.950 256 Q CA 0.312 55.968 55.803 -0.245 0.000 0.863 256 Q CB 0.333 28.890 28.738 -0.302 0.000 0.944 256 Q HN 0.507 nan 8.270 nan 0.000 0.465 257 D N 0.610 120.953 120.400 -0.096 0.000 2.689 257 D HA -0.160 4.482 4.640 0.003 0.000 0.237 257 D C -0.767 175.548 176.300 0.026 0.000 1.148 257 D CA 0.652 54.622 54.000 -0.050 0.000 0.656 257 D CB -1.407 39.318 40.800 -0.124 0.000 1.050 257 D HN 0.233 nan 8.370 nan 0.000 0.426 258 L N -0.378 120.860 121.223 0.025 0.000 2.474 258 L HA 0.178 4.520 4.340 0.003 0.000 0.259 258 L C 1.747 178.710 176.870 0.155 0.000 1.232 258 L CA -0.477 54.411 54.840 0.081 0.000 0.821 258 L CB 0.268 42.333 42.059 0.009 0.000 1.108 258 L HN 0.152 nan 8.230 nan 0.000 0.495 259 R N 0.667 121.253 120.500 0.144 0.000 2.734 259 R HA 0.034 4.376 4.340 0.003 0.000 0.266 259 R C -0.405 175.864 176.300 -0.051 0.000 1.044 259 R CA -0.551 55.513 56.100 -0.060 0.000 1.128 259 R CB 0.188 30.370 30.300 -0.196 0.000 1.010 259 R HN 0.363 nan 8.270 nan 0.000 0.461 260 F N 1.837 121.659 119.950 -0.214 0.000 2.572 260 F HA 0.239 4.768 4.527 0.003 0.000 0.370 260 F C 1.355 177.101 175.800 -0.091 0.000 1.103 260 F CA 1.717 59.675 58.000 -0.069 0.000 1.286 260 F CB 0.640 39.714 39.000 0.123 0.000 1.105 260 F HN 0.937 nan 8.300 nan 0.000 0.583 261 G N 3.216 111.439 108.800 -0.962 0.000 2.279 261 G HA2 -0.128 3.834 3.960 0.003 0.000 0.223 261 G HA3 -0.128 3.834 3.960 0.003 0.000 0.223 261 G C 0.346 175.023 174.900 -0.373 0.000 1.015 261 G CA -0.016 44.651 45.100 -0.722 0.000 0.621 261 G HN 1.285 nan 8.290 nan 0.000 0.506 262 A N 0.196 122.862 122.820 -0.257 0.000 2.327 262 A HA 0.792 5.115 4.320 0.003 0.000 0.255 262 A C 2.032 179.526 177.584 -0.150 0.000 1.099 262 A CA 2.052 53.994 52.037 -0.159 0.000 0.801 262 A CB -0.095 18.847 19.000 -0.098 0.000 1.062 262 A HN 2.554 nan 8.150 nan 0.000 0.496 263 G N -0.191 108.543 108.800 -0.110 0.000 2.523 263 G HA2 -0.215 3.747 3.960 0.003 0.000 0.271 263 G HA3 -0.215 3.747 3.960 0.003 0.000 0.271 263 G C -0.039 174.803 174.900 -0.097 0.000 1.146 263 G CA 0.511 45.553 45.100 -0.097 0.000 0.961 263 G HN 1.205 nan 8.290 nan 0.000 0.549 264 D N 1.451 121.798 120.400 -0.088 0.000 2.422 264 D HA 0.384 5.026 4.640 0.003 0.000 0.227 264 D C 1.528 177.779 176.300 -0.082 0.000 1.190 264 D CA -0.333 53.630 54.000 -0.062 0.000 0.905 264 D CB 0.942 41.726 40.800 -0.027 0.000 1.034 264 D HN 0.407 nan 8.370 nan 0.000 0.507 265 L N 5.397 126.560 121.223 -0.100 0.000 2.056 265 L HA -0.031 4.311 4.340 0.003 0.000 0.207 265 L C 2.073 178.887 176.870 -0.093 0.000 1.078 265 L CA 1.474 56.232 54.840 -0.137 0.000 0.749 265 L CB -0.180 41.792 42.059 -0.144 0.000 0.901 265 L HN 0.307 nan 8.230 nan 0.000 0.433 266 R N -0.335 120.135 120.500 -0.051 0.000 2.092 266 R HA -0.019 4.323 4.340 0.003 0.000 0.231 266 R C 2.152 178.538 176.300 0.143 0.000 1.119 266 R CA 1.182 57.275 56.100 -0.013 0.000 0.970 266 R CB -0.778 29.546 30.300 0.039 0.000 0.864 266 R HN 0.507 nan 8.270 nan 0.000 0.440 267 A N 1.338 124.249 122.820 0.151 0.000 1.933 267 A HA -0.087 4.235 4.320 0.003 0.000 0.218 267 A C 2.385 180.091 177.584 0.203 0.000 1.175 267 A CA 1.675 53.847 52.037 0.226 0.000 0.628 267 A CB -0.436 18.656 19.000 0.153 0.000 0.814 267 A HN 0.356 nan 8.150 nan 0.000 0.444 268 A N -1.012 121.855 122.820 0.077 0.000 1.902 268 A HA -0.032 4.290 4.320 0.003 0.000 0.217 268 A C 2.035 179.659 177.584 0.067 0.000 1.181 268 A CA 1.560 53.625 52.037 0.047 0.000 0.623 268 A CB -0.718 18.088 19.000 -0.324 0.000 0.818 268 A HN 0.725 nan 8.150 nan 0.000 0.443 269 F N -0.759 119.084 119.950 -0.178 0.000 2.069 269 F HA -0.201 4.328 4.527 0.003 0.000 0.298 269 F C 2.006 177.641 175.800 -0.275 0.000 1.113 269 F CA 1.907 59.711 58.000 -0.327 0.000 1.214 269 F CB -0.518 38.148 39.000 -0.557 0.000 0.978 269 F HN 0.384 nan 8.300 nan 0.000 0.474 270 W N -0.101 121.202 121.300 0.006 0.000 2.425 270 W HA -0.098 4.566 4.660 0.006 0.000 0.277 270 W C 2.141 178.605 176.519 -0.093 0.000 1.231 270 W CA 0.453 57.734 57.345 -0.107 0.000 1.248 270 W CB -0.455 29.026 29.460 0.036 0.000 1.117 270 W HN 0.159 nan 8.180 nan 0.000 0.568 271 L N 0.064 121.406 121.223 0.197 0.000 2.027 271 L HA -0.153 4.189 4.340 0.003 0.000 0.206 271 L C 2.124 179.025 176.870 0.051 0.000 1.074 271 L CA 1.846 56.787 54.840 0.169 0.000 0.745 271 L CB -1.155 41.092 42.059 0.312 0.000 0.898 271 L HN -0.146 nan 8.230 nan 0.000 0.433 272 V N 0.201 120.087 119.914 -0.047 0.000 2.343 272 V HA -0.312 3.810 4.120 0.003 0.000 0.247 272 V C 2.362 178.349 176.094 -0.178 0.000 1.051 272 V CA 1.939 64.121 62.300 -0.196 0.000 1.036 272 V CB -0.907 30.672 31.823 -0.406 0.000 0.654 272 V HN 0.624 nan 8.190 nan 0.000 0.451 273 D N -0.019 120.214 120.400 -0.280 0.000 2.116 273 D HA -0.226 4.416 4.640 0.003 0.000 0.193 273 D C 1.962 178.247 176.300 -0.025 0.000 0.998 273 D CA 1.718 55.593 54.000 -0.208 0.000 0.836 273 D CB -0.155 40.461 40.800 -0.307 0.000 0.951 273 D HN 0.302 nan 8.370 nan 0.000 0.449 274 L N 0.052 121.288 121.223 0.023 0.000 2.056 274 L HA 0.022 4.364 4.340 0.003 0.000 0.207 274 L C 2.165 179.063 176.870 0.046 0.000 1.078 274 L CA 1.405 56.274 54.840 0.049 0.000 0.749 274 L CB -0.595 41.494 42.059 0.051 0.000 0.901 274 L HN 0.209 nan 8.230 nan 0.000 0.433 275 L N -0.587 120.664 121.223 0.046 0.000 2.046 275 L HA -0.171 4.171 4.340 0.003 0.000 0.208 275 L C 2.621 179.576 176.870 0.141 0.000 1.077 275 L CA 1.175 56.076 54.840 0.101 0.000 0.747 275 L CB -0.704 41.441 42.059 0.142 0.000 0.896 275 L HN 0.318 nan 8.230 nan 0.000 0.432 276 E N -0.197 120.062 120.200 0.099 0.000 2.112 276 E HA -0.127 4.225 4.350 0.003 0.000 0.190 276 E C 2.386 179.025 176.600 0.065 0.000 0.979 276 E CA 1.483 57.936 56.400 0.088 0.000 0.814 276 E CB -0.163 29.573 29.700 0.061 0.000 0.762 276 E HN 0.515 nan 8.360 nan 0.000 0.460 277 S N 0.648 116.381 115.700 0.055 0.000 2.436 277 S HA 0.090 4.562 4.470 0.003 0.000 0.228 277 S C 2.074 176.709 174.600 0.058 0.000 1.014 277 S CA 0.739 58.971 58.200 0.053 0.000 0.950 277 S CB 0.064 63.298 63.200 0.057 0.000 0.784 277 S HN 0.185 nan 8.310 nan 0.000 0.504 278 A N 0.916 123.778 122.820 0.071 0.000 2.208 278 A HA 0.533 4.856 4.320 0.003 0.000 0.209 278 A C 1.741 179.375 177.584 0.083 0.000 1.161 278 A CA 0.575 52.659 52.037 0.078 0.000 0.782 278 A CB -1.195 17.857 19.000 0.086 0.000 0.816 278 A HN 1.575 nan 8.150 nan 0.000 0.477 279 G N -1.761 107.089 108.800 0.083 0.000 2.160 279 G HA2 -0.312 3.650 3.960 0.003 0.000 0.244 279 G HA3 -0.312 3.650 3.960 0.003 0.000 0.244 279 G C -0.001 174.939 174.900 0.068 0.000 1.022 279 G CA 0.147 45.280 45.100 0.054 0.000 0.741 279 G HN 1.064 nan 8.290 nan 0.000 0.508 280 Y N 1.672 121.972 120.300 -0.000 0.000 2.721 280 Y HA 0.341 4.893 4.550 0.003 0.000 0.329 280 Y C 1.304 177.178 175.900 -0.042 0.000 1.211 280 Y CA 0.309 58.402 58.100 -0.011 0.000 1.512 280 Y CB 0.833 39.291 38.460 -0.003 0.000 1.249 280 Y HN 0.531 nan 8.280 nan 0.000 0.549 281 S N 3.231 118.530 115.700 -0.669 0.000 2.650 281 S HA 0.412 4.884 4.470 0.003 0.000 0.240 281 S C 0.660 174.819 174.600 -0.735 0.000 1.007 281 S CA -0.104 57.758 58.200 -0.564 0.000 0.984 281 S CB -0.271 62.755 63.200 -0.290 0.000 0.910 281 S HN 0.886 nan 8.310 nan 0.000 0.509 282 G N 1.935 109.917 108.800 -1.362 0.000 2.525 282 G HA2 0.597 4.559 3.960 0.003 0.000 0.287 282 G HA3 0.597 4.559 3.960 0.003 0.000 0.287 282 G C -3.044 171.534 174.900 -0.537 0.000 1.350 282 G CA -1.946 42.701 45.100 -0.755 0.000 1.039 282 G HN 0.239 nan 8.290 nan 0.000 0.513 283 P HA 0.273 nan 4.420 nan 0.000 0.269 283 P C -0.620 176.549 177.300 -0.218 0.000 1.215 283 P CA -0.225 62.736 63.100 -0.232 0.000 0.780 283 P CB 0.546 32.176 31.700 -0.116 0.000 0.898 284 R N 1.259 121.579 120.500 -0.299 0.000 2.369 284 R HA 0.291 4.633 4.340 0.003 0.000 0.310 284 R C -0.285 175.647 176.300 -0.614 0.000 1.141 284 R CA -0.344 55.496 56.100 -0.434 0.000 1.116 284 R CB -0.825 29.152 30.300 -0.539 0.000 1.135 284 R HN 0.525 nan 8.270 nan 0.000 0.529 285 H N 1.782 120.446 119.070 -0.677 0.000 2.489 285 H HA 0.356 4.914 4.556 0.004 0.000 0.322 285 H C -0.956 173.926 175.328 -0.744 0.000 1.091 285 H CA -0.699 55.016 56.048 -0.556 0.000 1.291 285 H CB 0.432 30.084 29.762 -0.182 0.000 1.436 285 H HN 0.286 nan 8.280 nan 0.000 0.480 286 F N 3.384 122.840 119.950 -0.824 0.000 2.385 286 F HA 0.170 4.699 4.527 0.003 0.000 0.360 286 F C 0.118 175.606 175.800 -0.521 0.000 1.122 286 F CA -0.792 56.834 58.000 -0.623 0.000 1.090 286 F CB 1.072 39.626 39.000 -0.743 0.000 1.150 286 F HN 0.559 nan 8.300 nan 0.000 0.472 287 D N 5.622 125.961 120.400 -0.102 0.000 2.493 287 D HA 0.246 4.888 4.640 0.003 0.000 0.235 287 D C -1.091 175.316 176.300 0.179 0.000 1.117 287 D CA -0.150 53.879 54.000 0.048 0.000 0.930 287 D CB 0.023 40.929 40.800 0.176 0.000 1.010 287 D HN 0.208 nan 8.370 nan 0.000 0.514 288 F N 0.104 120.028 119.950 -0.043 0.000 2.650 288 F HA 0.681 5.211 4.527 0.004 0.000 0.320 288 F C -1.336 174.420 175.800 -0.074 0.000 1.091 288 F CA -1.249 56.726 58.000 -0.040 0.000 0.962 288 F CB 1.289 40.297 39.000 0.012 0.000 1.363 288 F HN -0.201 nan 8.300 nan 0.000 0.482 289 K N 2.397 122.497 120.400 -0.499 0.000 2.502 289 K HA 0.445 4.767 4.320 0.003 0.000 0.254 289 K C -2.888 173.506 176.600 -0.342 0.000 0.947 289 K CA -1.860 54.054 56.287 -0.621 0.000 0.834 289 K CB 1.925 33.897 32.500 -0.880 0.000 1.112 289 K HN 0.307 nan 8.250 nan 0.000 0.427 290 P HA 0.072 nan 4.420 nan 0.000 0.267 290 P C -2.500 174.909 177.300 0.182 0.000 1.209 290 P CA -1.054 62.063 63.100 0.027 0.000 0.763 290 P CB 0.004 31.688 31.700 -0.027 0.000 0.816 291 P HA -0.019 nan 4.420 nan 0.000 0.266 291 P C 0.965 178.381 177.300 0.193 0.000 1.193 291 P CA 0.020 63.255 63.100 0.225 0.000 0.770 291 P CB 0.420 32.198 31.700 0.130 0.000 0.836 292 R N 0.987 121.622 120.500 0.224 0.000 2.316 292 R HA -0.058 4.284 4.340 0.003 0.000 0.202 292 R C 0.964 177.238 176.300 -0.043 0.000 1.029 292 R CA 1.468 57.566 56.100 -0.003 0.000 1.018 292 R CB -1.197 29.047 30.300 -0.094 0.000 0.888 292 R HN 0.450 nan 8.270 nan 0.000 0.471 293 T N -2.075 112.483 114.554 0.006 0.000 3.007 293 T HA -0.017 4.335 4.350 0.003 0.000 0.270 293 T C 0.379 175.053 174.700 -0.043 0.000 1.107 293 T CA 0.454 62.544 62.100 -0.017 0.000 1.118 293 T CB -0.035 68.838 68.868 0.008 0.000 0.889 293 T HN 0.188 nan 8.240 nan 0.000 0.506 294 E N 2.906 123.073 120.200 -0.054 0.000 2.242 294 E HA 0.378 4.730 4.350 0.003 0.000 0.275 294 E C -0.217 176.288 176.600 -0.158 0.000 1.002 294 E CA -0.668 55.687 56.400 -0.075 0.000 0.841 294 E CB 1.111 30.782 29.700 -0.049 0.000 1.109 294 E HN 0.601 nan 8.360 nan 0.000 0.394 295 D N -0.103 120.210 120.400 -0.144 0.000 2.511 295 D HA 0.057 4.699 4.640 0.003 0.000 0.276 295 D C 0.786 176.947 176.300 -0.232 0.000 1.220 295 D CA -0.473 53.388 54.000 -0.233 0.000 1.077 295 D CB 0.076 40.804 40.800 -0.121 0.000 1.126 295 D HN 0.182 nan 8.370 nan 0.000 0.583 296 F N -0.152 119.768 119.950 -0.049 0.000 2.269 296 F HA -0.058 4.471 4.527 0.003 0.000 0.301 296 F C 1.958 177.732 175.800 -0.044 0.000 1.082 296 F CA 0.912 58.852 58.000 -0.100 0.000 1.360 296 F CB -0.494 38.538 39.000 0.053 0.000 1.041 296 F HN 0.223 nan 8.300 nan 0.000 0.512 297 D N -0.322 120.213 120.400 0.225 0.000 2.144 297 D HA -0.115 4.527 4.640 0.003 0.000 0.199 297 D C 2.547 178.925 176.300 0.131 0.000 0.984 297 D CA 1.450 55.587 54.000 0.228 0.000 0.834 297 D CB -0.779 40.117 40.800 0.159 0.000 0.955 297 D HN 0.333 nan 8.370 nan 0.000 0.465 298 G N 0.432 109.257 108.800 0.042 0.000 2.448 298 G HA2 -0.138 3.824 3.960 0.003 0.000 0.218 298 G HA3 -0.138 3.824 3.960 0.003 0.000 0.218 298 G C 1.853 176.740 174.900 -0.021 0.000 1.135 298 G CA 0.334 45.444 45.100 0.016 0.000 0.784 298 G HN 0.204 nan 8.290 nan 0.000 0.543 299 V N -0.171 119.660 119.914 -0.139 0.000 2.295 299 V HA -0.179 3.943 4.120 0.003 0.000 0.246 299 V C 2.418 178.358 176.094 -0.257 0.000 1.049 299 V CA 1.778 63.908 62.300 -0.283 0.000 1.024 299 V CB -0.603 30.890 31.823 -0.550 0.000 0.648 299 V HN 0.647 nan 8.190 nan 0.000 0.447 300 W N -0.258 121.103 121.300 0.101 0.000 2.436 300 W HA 0.050 4.712 4.660 0.003 0.000 0.284 300 W C 2.554 179.080 176.519 0.013 0.000 1.225 300 W CA 0.659 58.024 57.345 0.033 0.000 1.271 300 W CB -0.434 29.035 29.460 0.016 0.000 1.114 300 W HN 0.165 nan 8.180 nan 0.000 0.559 301 A N -0.292 122.645 122.820 0.194 0.000 1.933 301 A HA -0.211 4.111 4.320 0.003 0.000 0.218 301 A C 2.016 179.636 177.584 0.059 0.000 1.175 301 A CA 2.059 54.161 52.037 0.109 0.000 0.628 301 A CB -1.120 17.929 19.000 0.081 0.000 0.814 301 A HN 0.182 nan 8.150 nan 0.000 0.444 302 S N -0.633 115.112 115.700 0.076 0.000 2.368 302 S HA 0.011 4.484 4.470 0.003 0.000 0.224 302 S C 2.198 176.769 174.600 -0.049 0.000 1.029 302 S CA 1.402 59.647 58.200 0.075 0.000 0.988 302 S CB -0.435 62.909 63.200 0.239 0.000 0.838 302 S HN 0.771 nan 8.310 nan 0.000 0.462 303 A N 1.387 124.245 122.820 0.064 0.000 1.877 303 A HA 0.152 4.474 4.320 0.003 0.000 0.216 303 A C 2.430 179.932 177.584 -0.138 0.000 1.186 303 A CA 1.871 53.864 52.037 -0.073 0.000 0.620 303 A CB -1.358 17.609 19.000 -0.055 0.000 0.822 303 A HN 0.701 nan 8.150 nan 0.000 0.443 304 A N -0.508 122.284 122.820 -0.046 0.000 1.933 304 A HA 0.095 4.417 4.320 0.003 0.000 0.218 304 A C 2.384 179.892 177.584 -0.127 0.000 1.175 304 A CA 1.941 53.947 52.037 -0.051 0.000 0.628 304 A CB -1.348 17.660 19.000 0.012 0.000 0.814 304 A HN 0.761 nan 8.150 nan 0.000 0.444 305 G N -1.037 107.679 108.800 -0.141 0.000 2.432 305 G HA2 -0.231 3.731 3.960 0.003 0.000 0.219 305 G HA3 -0.231 3.731 3.960 0.003 0.000 0.219 305 G C 1.543 176.281 174.900 -0.271 0.000 1.135 305 G CA 1.207 46.208 45.100 -0.165 0.000 0.767 305 G HN 0.516 nan 8.290 nan 0.000 0.550 306 C N 0.515 119.526 119.300 -0.482 0.000 2.398 306 C HA -0.078 4.384 4.460 0.003 0.000 0.276 306 C C 3.016 177.588 174.990 -0.696 0.000 1.222 306 C CA 1.319 59.862 59.018 -0.793 0.000 1.746 306 C CB -0.818 25.887 27.740 -1.726 0.000 2.039 306 C HN 0.476 nan 8.230 nan 0.000 0.470 307 M N -0.446 118.727 119.600 -0.711 0.000 2.156 307 M HA -0.103 4.379 4.480 0.003 0.000 0.264 307 M C 2.464 178.614 176.300 -0.249 0.000 1.067 307 M CA 1.308 56.163 55.300 -0.743 0.000 1.131 307 M CB -0.626 31.597 32.600 -0.629 0.000 1.368 307 M HN 0.360 nan 8.290 nan 0.000 0.416 308 R N 0.855 121.274 120.500 -0.134 0.000 2.083 308 R HA -0.168 4.174 4.340 0.003 0.000 0.237 308 R C 1.793 178.067 176.300 -0.043 0.000 1.137 308 R CA 1.846 57.929 56.100 -0.027 0.000 0.951 308 R CB -0.146 30.130 30.300 -0.040 0.000 0.851 308 R HN 0.361 nan 8.270 nan 0.000 0.434 309 N N -0.233 118.436 118.700 -0.051 0.000 2.188 309 N HA -0.201 4.542 4.740 0.003 0.000 0.184 309 N C 1.497 177.084 175.510 0.129 0.000 1.018 309 N CA 1.159 54.182 53.050 -0.046 0.000 0.858 309 N CB -0.541 37.869 38.487 -0.128 0.000 0.989 309 N HN 0.300 nan 8.380 nan 0.000 0.426 310 Y N 1.729 122.173 120.300 0.240 0.000 2.128 310 Y HA -0.101 4.451 4.550 0.003 0.000 0.284 310 Y C 2.195 178.249 175.900 0.256 0.000 1.154 310 Y CA 1.437 59.770 58.100 0.388 0.000 1.149 310 Y CB -0.350 38.362 38.460 0.420 0.000 0.976 310 Y HN -0.023 nan 8.280 nan 0.000 0.505 311 L N -0.751 120.736 121.223 0.439 0.000 2.141 311 L HA -0.196 4.146 4.340 0.003 0.000 0.209 311 L C 2.284 179.241 176.870 0.145 0.000 1.094 311 L CA 1.068 56.140 54.840 0.387 0.000 0.763 311 L CB -0.476 41.844 42.059 0.436 0.000 0.908 311 L HN 0.267 nan 8.230 nan 0.000 0.437 312 I N -0.222 120.253 120.570 -0.159 0.000 2.202 312 I HA -0.302 3.870 4.170 0.003 0.000 0.242 312 I C 2.375 178.437 176.117 -0.092 0.000 1.091 312 I CA 1.355 62.428 61.300 -0.378 0.000 1.368 312 I CB -0.270 37.397 38.000 -0.555 0.000 1.058 312 I HN 0.183 nan 8.210 nan 0.000 0.410 313 L N 0.650 121.832 121.223 -0.069 0.000 2.083 313 L HA -0.224 4.118 4.340 0.003 0.000 0.209 313 L C 2.621 179.449 176.870 -0.070 0.000 1.083 313 L CA 1.351 56.166 54.840 -0.042 0.000 0.752 313 L CB -0.634 41.374 42.059 -0.084 0.000 0.899 313 L HN 0.239 nan 8.230 nan 0.000 0.433 314 K N 0.577 120.932 120.400 -0.076 0.000 2.063 314 K HA -0.267 4.055 4.320 0.003 0.000 0.208 314 K C 2.107 178.739 176.600 0.053 0.000 1.048 314 K CA 1.806 58.076 56.287 -0.029 0.000 0.928 314 K CB -0.045 32.520 32.500 0.108 0.000 0.713 314 K HN 0.325 nan 8.250 nan 0.000 0.442 315 E N 0.066 120.338 120.200 0.121 0.000 2.072 315 E HA -0.200 4.152 4.350 0.003 0.000 0.191 315 E C 1.923 178.610 176.600 0.144 0.000 0.985 315 E CA 0.802 57.299 56.400 0.161 0.000 0.801 315 E CB 0.154 30.016 29.700 0.271 0.000 0.750 315 E HN 0.200 nan 8.360 nan 0.000 0.452 316 R N 0.216 120.804 120.500 0.147 0.000 2.092 316 R HA -0.015 4.327 4.340 0.003 0.000 0.231 316 R C 2.238 178.694 176.300 0.260 0.000 1.119 316 R CA 1.137 57.367 56.100 0.217 0.000 0.970 316 R CB -0.958 29.469 30.300 0.212 0.000 0.864 316 R HN 0.256 nan 8.270 nan 0.000 0.440 317 A N 1.260 124.138 122.820 0.097 0.000 1.930 317 A HA 0.007 4.329 4.320 0.003 0.000 0.217 317 A C 2.369 179.983 177.584 0.050 0.000 1.175 317 A CA 1.619 53.593 52.037 -0.106 0.000 0.627 317 A CB -0.484 18.214 19.000 -0.503 0.000 0.815 317 A HN 0.318 nan 8.150 nan 0.000 0.443 318 A N -0.083 122.762 122.820 0.041 0.000 1.898 318 A HA 0.192 4.514 4.320 0.003 0.000 0.216 318 A C 2.475 180.082 177.584 0.038 0.000 1.181 318 A CA 1.919 53.983 52.037 0.045 0.000 0.620 318 A CB -0.928 18.103 19.000 0.052 0.000 0.819 318 A HN 1.004 nan 8.150 nan 0.000 0.442 319 A N -1.069 121.786 122.820 0.059 0.000 1.933 319 A HA -0.022 4.300 4.320 0.003 0.000 0.218 319 A C 2.014 179.461 177.584 -0.228 0.000 1.175 319 A CA 1.563 53.613 52.037 0.022 0.000 0.628 319 A CB -0.710 18.386 19.000 0.161 0.000 0.814 319 A HN 0.707 nan 8.150 nan 0.000 0.444 320 F N 0.815 120.472 119.950 -0.488 0.000 2.069 320 F HA -0.183 4.345 4.527 0.002 0.000 0.298 320 F C 2.310 177.964 175.800 -0.243 0.000 1.113 320 F CA 1.943 59.559 58.000 -0.639 0.000 1.214 320 F CB -0.117 38.779 39.000 -0.173 0.000 0.978 320 F HN 0.057 nan 8.300 nan 0.000 0.474 321 R N 0.401 120.808 120.500 -0.155 0.000 2.189 321 R HA 0.076 4.418 4.340 0.003 0.000 0.218 321 R C 2.085 178.287 176.300 -0.163 0.000 1.074 321 R CA 0.993 56.971 56.100 -0.202 0.000 0.991 321 R CB -1.239 29.052 30.300 -0.015 0.000 0.883 321 R HN 0.428 nan 8.270 nan 0.000 0.457 322 A N 0.874 123.626 122.820 -0.113 0.000 2.178 322 A HA -0.030 4.292 4.320 0.003 0.000 0.211 322 A C 0.467 178.018 177.584 -0.056 0.000 1.157 322 A CA -0.189 51.812 52.037 -0.060 0.000 0.780 322 A CB -0.006 18.984 19.000 -0.016 0.000 0.828 322 A HN 0.046 nan 8.150 nan 0.000 0.476 323 D N 0.458 120.801 120.400 -0.095 0.000 2.371 323 D HA 0.163 4.805 4.640 0.003 0.000 0.256 323 D C -1.649 174.635 176.300 -0.026 0.000 1.193 323 D CA -1.967 52.025 54.000 -0.014 0.000 0.881 323 D CB 1.221 42.059 40.800 0.063 0.000 1.143 323 D HN 0.024 nan 8.370 nan 0.000 0.473 324 P HA -0.124 nan 4.420 nan 0.000 0.218 324 P C 1.055 178.356 177.300 0.002 0.000 1.148 324 P CA 0.876 63.975 63.100 -0.003 0.000 0.822 324 P CB 0.315 32.022 31.700 0.010 0.000 0.784 325 E N -0.546 119.669 120.200 0.025 0.000 2.150 325 E HA -0.099 4.253 4.350 0.003 0.000 0.193 325 E C 1.768 178.381 176.600 0.022 0.000 0.985 325 E CA 0.682 57.103 56.400 0.035 0.000 0.814 325 E CB -0.174 29.563 29.700 0.063 0.000 0.752 325 E HN -0.023 nan 8.360 nan 0.000 0.466 326 V N 0.864 120.766 119.914 -0.020 0.000 2.453 326 V HA -0.232 3.890 4.120 0.003 0.000 0.247 326 V C 2.153 178.179 176.094 -0.113 0.000 1.048 326 V CA 1.622 63.855 62.300 -0.112 0.000 1.049 326 V CB -0.360 31.222 31.823 -0.403 0.000 0.672 326 V HN 0.278 nan 8.190 nan 0.000 0.457 327 Q N -0.291 119.450 119.800 -0.099 0.000 2.124 327 Q HA -0.262 4.080 4.340 0.003 0.000 0.202 327 Q C 2.297 178.285 176.000 -0.019 0.000 0.977 327 Q CA 1.885 57.650 55.803 -0.063 0.000 0.850 327 Q CB -0.141 28.568 28.738 -0.049 0.000 0.901 327 Q HN 0.689 nan 8.270 nan 0.000 0.429 328 E N 0.235 120.431 120.200 -0.006 0.000 2.072 328 E HA -0.171 4.181 4.350 0.003 0.000 0.191 328 E C 1.910 178.525 176.600 0.026 0.000 0.985 328 E CA 0.834 57.241 56.400 0.012 0.000 0.801 328 E CB -0.028 29.681 29.700 0.015 0.000 0.750 328 E HN 0.359 nan 8.360 nan 0.000 0.452 329 A N 0.797 123.638 122.820 0.035 0.000 1.933 329 A HA -0.153 4.169 4.320 0.003 0.000 0.218 329 A C 2.127 179.760 177.584 0.081 0.000 1.175 329 A CA 0.995 53.071 52.037 0.066 0.000 0.628 329 A CB -0.568 18.490 19.000 0.097 0.000 0.814 329 A HN 0.262 nan 8.150 nan 0.000 0.444 330 L N -1.178 120.080 121.223 0.059 0.000 2.083 330 L HA -0.168 4.174 4.340 0.003 0.000 0.209 330 L C 2.829 179.740 176.870 0.069 0.000 1.083 330 L CA 1.375 56.261 54.840 0.077 0.000 0.752 330 L CB -0.417 41.667 42.059 0.042 0.000 0.899 330 L HN 0.331 nan 8.230 nan 0.000 0.433 331 R N -0.218 120.308 120.500 0.044 0.000 2.092 331 R HA -0.091 4.251 4.340 0.003 0.000 0.231 331 R C 2.407 178.730 176.300 0.038 0.000 1.119 331 R CA 1.169 57.291 56.100 0.037 0.000 0.970 331 R CB -0.413 29.902 30.300 0.024 0.000 0.864 331 R HN 0.343 nan 8.270 nan 0.000 0.440 332 A N 0.288 123.132 122.820 0.040 0.000 1.969 332 A HA -0.081 4.241 4.320 0.003 0.000 0.218 332 A C 1.894 179.491 177.584 0.021 0.000 1.169 332 A CA 1.409 53.462 52.037 0.026 0.000 0.635 332 A CB -0.068 18.948 19.000 0.027 0.000 0.810 332 A HN 0.171 nan 8.150 nan 0.000 0.445 333 S N -1.596 114.143 115.700 0.066 0.000 2.575 333 S HA 0.234 4.706 4.470 0.003 0.000 0.215 333 S C 0.434 175.105 174.600 0.119 0.000 0.966 333 S CA 0.102 58.356 58.200 0.090 0.000 0.911 333 S CB 0.007 63.386 63.200 0.298 0.000 0.780 333 S HN 0.536 nan 8.310 nan 0.000 0.514 334 R N 0.246 120.793 120.500 0.078 0.000 3.656 334 R HA -0.106 4.236 4.340 0.003 0.000 0.297 334 R C 0.559 176.909 176.300 0.083 0.000 1.166 334 R CA 0.184 56.323 56.100 0.066 0.000 0.799 334 R CB -2.416 27.912 30.300 0.047 0.000 1.285 334 R HN 0.256 nan 8.270 nan 0.000 0.477 335 L N 0.651 121.931 121.223 0.096 0.000 2.191 335 L HA -0.171 4.172 4.340 0.003 0.000 0.212 335 L C 2.169 179.068 176.870 0.047 0.000 1.103 335 L CA 2.436 57.321 54.840 0.074 0.000 0.769 335 L CB -0.973 41.129 42.059 0.072 0.000 0.908 335 L HN 0.460 nan 8.230 nan 0.000 0.438 336 D N -0.272 120.153 120.400 0.042 0.000 2.144 336 D HA -0.238 4.404 4.640 0.003 0.000 0.199 336 D C 1.618 177.934 176.300 0.028 0.000 0.984 336 D CA 1.060 55.079 54.000 0.031 0.000 0.834 336 D CB -0.292 40.524 40.800 0.026 0.000 0.955 336 D HN 0.407 nan 8.370 nan 0.000 0.465 337 E N -0.194 120.025 120.200 0.031 0.000 2.152 337 E HA -0.068 4.284 4.350 0.003 0.000 0.192 337 E C 2.174 178.788 176.600 0.024 0.000 0.983 337 E CA 0.080 56.496 56.400 0.027 0.000 0.818 337 E CB -0.096 29.622 29.700 0.029 0.000 0.758 337 E HN 0.169 nan 8.360 nan 0.000 0.467 338 L N 0.835 122.074 121.223 0.028 0.000 2.131 338 L HA -0.108 4.234 4.340 0.003 0.000 0.210 338 L C 2.068 178.944 176.870 0.010 0.000 1.092 338 L CA 1.699 56.548 54.840 0.016 0.000 0.759 338 L CB -0.247 41.821 42.059 0.015 0.000 0.903 338 L HN -0.013 nan 8.230 nan 0.000 0.435 339 A N -0.921 121.909 122.820 0.017 0.000 2.208 339 A HA 0.065 4.387 4.320 0.003 0.000 0.209 339 A C 1.180 178.776 177.584 0.020 0.000 1.161 339 A CA 0.087 52.136 52.037 0.020 0.000 0.782 339 A CB -0.393 18.620 19.000 0.023 0.000 0.816 339 A HN 0.381 nan 8.150 nan 0.000 0.477 340 R N 0.586 121.097 120.500 0.017 0.000 2.404 340 R HA 0.403 4.745 4.340 0.003 0.000 0.291 340 R C -2.657 173.650 176.300 0.013 0.000 1.025 340 R CA -1.897 54.213 56.100 0.016 0.000 0.991 340 R CB 0.134 30.443 30.300 0.014 0.000 1.053 340 R HN 0.072 nan 8.270 nan 0.000 0.479 341 P HA 0.019 nan 4.420 nan 0.000 0.266 341 P C 0.340 177.641 177.300 0.003 0.000 1.195 341 P CA 0.076 63.183 63.100 0.011 0.000 0.768 341 P CB 0.616 32.322 31.700 0.011 0.000 0.838 342 T N 0.937 115.490 114.554 -0.002 0.000 2.746 342 T HA -0.013 4.339 4.350 0.003 0.000 0.267 342 T C 0.963 175.654 174.700 -0.015 0.000 1.039 342 T CA 1.738 63.831 62.100 -0.012 0.000 1.142 342 T CB -0.134 68.723 68.868 -0.017 0.000 0.866 342 T HN 0.584 nan 8.240 nan 0.000 0.444 343 A N -0.201 122.613 122.820 -0.009 0.000 3.415 343 A HA 0.763 5.085 4.320 0.003 0.000 0.244 343 A C 1.160 178.741 177.584 -0.005 0.000 0.988 343 A CA 0.140 52.171 52.037 -0.011 0.000 0.991 343 A CB -0.025 18.965 19.000 -0.017 0.000 1.240 343 A HN 0.264 nan 8.150 nan 0.000 0.541 344 A N 0.564 123.383 122.820 -0.001 0.000 2.172 344 A HA -0.041 4.281 4.320 0.003 0.000 0.216 344 A C 1.551 179.135 177.584 -0.000 0.000 1.154 344 A CA 1.712 53.750 52.037 0.001 0.000 0.701 344 A CB -0.356 18.647 19.000 0.004 0.000 0.789 344 A HN 0.680 nan 8.150 nan 0.000 0.465 345 D N -0.986 119.413 120.400 -0.002 0.000 2.269 345 D HA 0.286 4.928 4.640 0.003 0.000 0.208 345 D C 1.100 177.398 176.300 -0.004 0.000 0.963 345 D CA 0.995 54.993 54.000 -0.002 0.000 0.864 345 D CB -0.702 40.097 40.800 -0.002 0.000 0.936 345 D HN 0.998 nan 8.370 nan 0.000 0.505 346 G N -0.211 108.585 108.800 -0.006 0.000 2.612 346 G HA2 -0.163 3.799 3.960 0.003 0.000 0.686 346 G HA3 -0.163 3.799 3.960 0.003 0.000 0.686 346 G C 0.027 174.920 174.900 -0.012 0.000 1.274 346 G CA -0.251 44.844 45.100 -0.008 0.000 0.849 346 G HN 0.283 nan 8.290 nan 0.000 0.595 347 L N 0.165 121.380 121.223 -0.014 0.000 2.012 347 L HA -0.007 4.335 4.340 0.003 0.000 0.210 347 L C 2.824 179.682 176.870 -0.021 0.000 1.073 347 L CA 3.382 58.211 54.840 -0.020 0.000 0.748 347 L CB -0.731 41.316 42.059 -0.020 0.000 0.891 347 L HN 0.852 nan 8.230 nan 0.000 0.431 348 Q N -0.289 119.501 119.800 -0.016 0.000 2.084 348 Q HA -0.120 4.222 4.340 0.003 0.000 0.202 348 Q C 2.139 178.132 176.000 -0.012 0.000 0.978 348 Q CA 2.152 57.947 55.803 -0.014 0.000 0.844 348 Q CB -0.511 28.221 28.738 -0.010 0.000 0.898 348 Q HN 0.612 nan 8.270 nan 0.000 0.426 349 A N -0.032 122.782 122.820 -0.009 0.000 1.930 349 A HA -0.116 4.206 4.320 0.003 0.000 0.217 349 A C 1.995 179.574 177.584 -0.008 0.000 1.175 349 A CA 1.367 53.401 52.037 -0.006 0.000 0.627 349 A CB -0.777 18.221 19.000 -0.004 0.000 0.815 349 A HN 0.477 nan 8.150 nan 0.000 0.443 350 L N -0.234 120.980 121.223 -0.015 0.000 2.046 350 L HA -0.090 4.252 4.340 0.003 0.000 0.208 350 L C 2.177 179.032 176.870 -0.025 0.000 1.077 350 L CA 1.687 56.513 54.840 -0.022 0.000 0.747 350 L CB -0.440 41.599 42.059 -0.032 0.000 0.896 350 L HN 0.383 nan 8.230 nan 0.000 0.432 351 L N -0.657 120.547 121.223 -0.030 0.000 2.131 351 L HA -0.158 4.184 4.340 0.003 0.000 0.210 351 L C 1.600 178.461 176.870 -0.016 0.000 1.092 351 L CA 0.973 55.791 54.840 -0.037 0.000 0.759 351 L CB -0.620 41.415 42.059 -0.039 0.000 0.903 351 L HN 0.266 nan 8.230 nan 0.000 0.435 352 D N -1.069 119.329 120.400 -0.005 0.000 2.340 352 D HA -0.039 4.603 4.640 0.003 0.000 0.220 352 D C 0.345 176.656 176.300 0.019 0.000 1.039 352 D CA 0.456 54.460 54.000 0.007 0.000 0.866 352 D CB -0.046 40.757 40.800 0.005 0.000 0.913 352 D HN 0.117 nan 8.370 nan 0.000 0.523 353 D N 0.586 120.998 120.400 0.019 0.000 2.393 353 D HA 0.090 4.732 4.640 0.003 0.000 0.232 353 D C 1.130 177.464 176.300 0.057 0.000 1.192 353 D CA -0.174 53.844 54.000 0.030 0.000 0.882 353 D CB 0.443 41.253 40.800 0.017 0.000 1.038 353 D HN -0.097 nan 8.370 nan 0.000 0.499 354 R N 1.367 121.905 120.500 0.064 0.000 2.193 354 R HA -0.099 4.243 4.340 0.003 0.000 0.229 354 R C 1.919 178.284 176.300 0.107 0.000 1.110 354 R CA 1.194 57.348 56.100 0.090 0.000 0.988 354 R CB -0.025 30.317 30.300 0.070 0.000 0.871 354 R HN 0.430 nan 8.270 nan 0.000 0.458 355 S N -0.111 115.643 115.700 0.089 0.000 2.555 355 S HA 0.040 4.512 4.470 0.003 0.000 0.230 355 S C 1.755 176.431 174.600 0.126 0.000 0.978 355 S CA 0.663 58.934 58.200 0.118 0.000 0.934 355 S CB 0.369 63.625 63.200 0.094 0.000 0.766 355 S HN 0.307 nan 8.310 nan 0.000 0.533 356 A N -0.734 122.131 122.820 0.076 0.000 2.275 356 A HA 0.584 4.906 4.320 0.003 0.000 0.212 356 A C 1.151 178.806 177.584 0.119 0.000 1.201 356 A CA 0.100 52.129 52.037 -0.015 0.000 0.843 356 A CB -0.289 18.697 19.000 -0.025 0.000 0.873 356 A HN 0.624 nan 8.150 nan 0.000 0.492 357 F N -1.805 118.164 119.950 0.032 0.000 1.759 357 F HA 0.169 4.698 4.527 0.003 0.000 0.239 357 F C 1.392 177.258 175.800 0.110 0.000 1.234 357 F CA 0.568 58.609 58.000 0.068 0.000 1.313 357 F CB -0.334 38.676 39.000 0.017 0.000 1.912 357 F HN 0.050 nan 8.300 nan 0.000 0.254 358 E N 0.969 121.283 120.200 0.190 0.000 2.097 358 E HA -0.187 4.165 4.350 0.003 0.000 0.196 358 E C 0.804 177.407 176.600 0.005 0.000 1.000 358 E CA 2.162 58.599 56.400 0.062 0.000 0.804 358 E CB -0.137 29.639 29.700 0.127 0.000 0.740 358 E HN 0.541 nan 8.360 nan 0.000 0.454 359 E N -0.737 119.500 120.200 0.062 0.000 2.651 359 E HA 0.100 4.452 4.350 0.003 0.000 0.208 359 E C -0.681 175.974 176.600 0.093 0.000 0.997 359 E CA -0.477 55.952 56.400 0.048 0.000 1.020 359 E CB 0.284 30.014 29.700 0.050 0.000 1.052 359 E HN 0.079 nan 8.360 nan 0.000 0.465 360 F N 2.539 122.454 119.950 -0.059 0.000 2.467 360 F HA 0.115 4.644 4.527 0.003 0.000 0.362 360 F C 0.307 176.066 175.800 -0.068 0.000 1.090 360 F CA -1.128 56.843 58.000 -0.048 0.000 1.202 360 F CB 0.691 39.667 39.000 -0.038 0.000 1.113 360 F HN -0.186 nan 8.300 nan 0.000 0.541 361 D N 6.098 126.117 120.400 -0.634 0.000 2.468 361 D HA 0.092 4.734 4.640 0.003 0.000 0.218 361 D C 1.211 177.005 176.300 -0.844 0.000 1.155 361 D CA -0.076 53.600 54.000 -0.540 0.000 0.924 361 D CB 0.681 41.288 40.800 -0.322 0.000 1.029 361 D HN 0.442 nan 8.370 nan 0.000 0.515 362 V N 1.454 120.980 119.914 -0.646 0.000 2.427 362 V HA -0.135 3.987 4.120 0.003 0.000 0.248 362 V C 1.430 177.358 176.094 -0.276 0.000 1.051 362 V CA 1.266 63.282 62.300 -0.473 0.000 1.048 362 V CB -0.254 31.478 31.823 -0.151 0.000 0.666 362 V HN 0.225 nan 8.190 nan 0.000 0.456 363 D N 1.403 121.673 120.400 -0.217 0.000 2.144 363 D HA -0.024 4.618 4.640 0.003 0.000 0.200 363 D C 2.290 178.507 176.300 -0.139 0.000 0.978 363 D CA 1.873 55.789 54.000 -0.139 0.000 0.833 363 D CB -0.275 40.460 40.800 -0.109 0.000 0.961 363 D HN 0.598 nan 8.370 nan 0.000 0.470 364 A N 0.942 123.651 122.820 -0.185 0.000 1.930 364 A HA 0.040 4.362 4.320 0.003 0.000 0.217 364 A C 2.294 179.803 177.584 -0.125 0.000 1.175 364 A CA 1.860 53.811 52.037 -0.142 0.000 0.627 364 A CB -0.562 18.349 19.000 -0.148 0.000 0.815 364 A HN 0.219 nan 8.150 nan 0.000 0.443 365 A N -0.044 122.667 122.820 -0.181 0.000 1.898 365 A HA 0.190 4.512 4.320 0.003 0.000 0.216 365 A C 2.465 180.031 177.584 -0.031 0.000 1.181 365 A CA 1.931 53.925 52.037 -0.073 0.000 0.620 365 A CB -0.953 18.037 19.000 -0.017 0.000 0.819 365 A HN 1.036 nan 8.150 nan 0.000 0.442 366 A N -0.331 122.459 122.820 -0.050 0.000 2.015 366 A HA 0.234 4.556 4.320 0.003 0.000 0.219 366 A C 2.319 179.883 177.584 -0.034 0.000 1.163 366 A CA 1.722 53.744 52.037 -0.025 0.000 0.646 366 A CB -0.727 18.256 19.000 -0.029 0.000 0.806 366 A HN 1.034 nan 8.150 nan 0.000 0.448 367 A N -0.324 122.468 122.820 -0.047 0.000 2.167 367 A HA 0.067 4.389 4.320 0.003 0.000 0.214 367 A C 1.252 178.810 177.584 -0.044 0.000 1.151 367 A CA -0.052 51.959 52.037 -0.043 0.000 0.735 367 A CB -0.181 18.791 19.000 -0.047 0.000 0.802 367 A HN 0.519 nan 8.150 nan 0.000 0.467 368 R N 0.577 121.051 120.500 -0.044 0.000 2.370 368 R HA 0.352 4.694 4.340 0.003 0.000 0.309 368 R C 0.659 176.915 176.300 -0.073 0.000 1.059 368 R CA 0.203 56.273 56.100 -0.050 0.000 0.981 368 R CB 0.528 30.803 30.300 -0.041 0.000 0.972 368 R HN 0.310 nan 8.270 nan 0.000 0.437 369 G N 2.192 110.942 108.800 -0.083 0.000 2.527 369 G HA2 0.081 4.043 3.960 0.003 0.000 0.248 369 G HA3 0.081 4.043 3.960 0.003 0.000 0.248 369 G C 0.832 175.610 174.900 -0.203 0.000 1.231 369 G CA -0.639 44.389 45.100 -0.121 0.000 0.838 369 G HN 0.475 nan 8.290 nan 0.000 0.570 370 M N 1.532 120.919 119.600 -0.356 0.000 2.541 370 M HA 0.164 4.646 4.480 0.003 0.000 0.252 370 M C 2.070 178.006 176.300 -0.607 0.000 1.125 370 M CA 0.517 55.406 55.300 -0.685 0.000 1.091 370 M CB -0.917 30.811 32.600 -1.454 0.000 1.420 370 M HN 1.219 nan 8.290 nan 0.000 0.486 371 A N -0.016 122.622 122.820 -0.304 0.000 2.860 371 A HA -0.224 4.098 4.320 0.003 0.000 0.267 371 A C 0.880 178.498 177.584 0.056 0.000 1.421 371 A CA 0.754 52.736 52.037 -0.091 0.000 0.831 371 A CB -2.675 16.302 19.000 -0.038 0.000 1.041 371 A HN 0.369 nan 8.150 nan 0.000 0.623 372 F N 0.061 120.037 119.950 0.042 0.000 2.325 372 F HA 0.005 4.533 4.527 0.003 0.000 0.299 372 F C 2.201 178.039 175.800 0.065 0.000 1.090 372 F CA 1.263 59.293 58.000 0.051 0.000 1.392 372 F CB -0.229 38.790 39.000 0.032 0.000 1.053 372 F HN 0.403 nan 8.300 nan 0.000 0.521 373 E N 0.047 120.382 120.200 0.225 0.000 2.107 373 E HA -0.158 4.194 4.350 0.003 0.000 0.191 373 E C 2.339 179.023 176.600 0.140 0.000 0.982 373 E CA 0.530 57.024 56.400 0.156 0.000 0.809 373 E CB -0.362 29.401 29.700 0.105 0.000 0.756 373 E HN 0.356 nan 8.360 nan 0.000 0.459 374 R N 0.770 121.347 120.500 0.128 0.000 2.081 374 R HA -0.143 4.200 4.340 0.003 0.000 0.235 374 R C 2.445 178.845 176.300 0.167 0.000 1.131 374 R CA 1.031 57.202 56.100 0.119 0.000 0.960 374 R CB -0.346 30.009 30.300 0.092 0.000 0.856 374 R HN 0.101 nan 8.270 nan 0.000 0.436 375 L N 1.229 122.579 121.223 0.212 0.000 2.012 375 L HA -0.176 4.166 4.340 0.003 0.000 0.210 375 L C 1.659 178.724 176.870 0.325 0.000 1.073 375 L CA 2.354 57.363 54.840 0.282 0.000 0.748 375 L CB -0.732 41.513 42.059 0.311 0.000 0.891 375 L HN 0.242 nan 8.230 nan 0.000 0.431 376 D N -1.722 118.834 120.400 0.260 0.000 2.178 376 D HA -0.225 4.417 4.640 0.003 0.000 0.202 376 D C 2.135 178.539 176.300 0.173 0.000 0.974 376 D CA 0.815 54.958 54.000 0.239 0.000 0.841 376 D CB 0.083 40.988 40.800 0.175 0.000 0.953 376 D HN 0.427 nan 8.370 nan 0.000 0.478 377 Q N -0.250 119.636 119.800 0.144 0.000 2.187 377 Q HA 0.060 4.402 4.340 0.003 0.000 0.199 377 Q C 1.988 178.052 176.000 0.107 0.000 0.957 377 Q CA 0.865 56.722 55.803 0.090 0.000 0.857 377 Q CB -0.200 28.579 28.738 0.069 0.000 0.929 377 Q HN 0.372 nan 8.270 nan 0.000 0.453 378 L N -0.320 121.017 121.223 0.191 0.000 2.083 378 L HA -0.149 4.193 4.340 0.003 0.000 0.209 378 L C 2.318 179.402 176.870 0.357 0.000 1.083 378 L CA 1.108 56.111 54.840 0.273 0.000 0.752 378 L CB -0.702 41.572 42.059 0.357 0.000 0.899 378 L HN 0.291 nan 8.230 nan 0.000 0.433 379 A N -0.424 122.573 122.820 0.295 0.000 1.898 379 A HA -0.261 4.061 4.320 0.003 0.000 0.216 379 A C 2.240 179.618 177.584 -0.344 0.000 1.181 379 A CA 1.936 53.879 52.037 -0.156 0.000 0.620 379 A CB -0.434 18.421 19.000 -0.242 0.000 0.819 379 A HN 0.370 nan 8.150 nan 0.000 0.442 380 M N 0.072 119.567 119.600 -0.174 0.000 2.099 380 M HA -0.124 4.358 4.480 0.003 0.000 0.262 380 M C 1.245 177.433 176.300 -0.187 0.000 1.067 380 M CA 2.191 57.357 55.300 -0.224 0.000 1.124 380 M CB -0.435 32.102 32.600 -0.104 0.000 1.353 380 M HN 0.323 nan 8.290 nan 0.000 0.410 381 D N -0.650 119.691 120.400 -0.098 0.000 2.123 381 D HA -0.205 4.438 4.640 0.003 0.000 0.196 381 D C 2.064 178.272 176.300 -0.154 0.000 0.992 381 D CA 1.354 55.285 54.000 -0.115 0.000 0.833 381 D CB -0.539 40.198 40.800 -0.105 0.000 0.954 381 D HN 0.515 nan 8.370 nan 0.000 0.455 382 H N -0.226 118.802 119.070 -0.070 0.000 2.326 382 H HA -0.063 4.495 4.556 0.003 0.000 0.301 382 H C 2.214 177.446 175.328 -0.159 0.000 1.081 382 H CA 0.721 56.747 56.048 -0.037 0.000 1.334 382 H CB -0.396 29.435 29.762 0.114 0.000 1.385 382 H HN 0.109 nan 8.280 nan 0.000 0.504 383 L N 1.071 122.113 121.223 -0.302 0.000 2.042 383 L HA -0.154 4.188 4.340 0.003 0.000 0.210 383 L C 1.988 178.726 176.870 -0.219 0.000 1.076 383 L CA 1.532 56.109 54.840 -0.439 0.000 0.749 383 L CB -0.725 40.831 42.059 -0.839 0.000 0.893 383 L HN 0.148 nan 8.230 nan 0.000 0.432 384 L N -0.363 120.751 121.223 -0.182 0.000 2.591 384 L HA 0.241 4.583 4.340 0.003 0.000 0.228 384 L C 1.343 178.167 176.870 -0.077 0.000 1.133 384 L CA 0.415 55.182 54.840 -0.122 0.000 0.880 384 L CB -0.838 41.152 42.059 -0.116 0.000 1.033 384 L HN 0.554 nan 8.230 nan 0.000 0.450 385 G N 0.890 109.653 108.800 -0.062 0.000 2.246 385 G HA2 -0.285 3.677 3.960 0.003 0.000 0.273 385 G HA3 -0.285 3.677 3.960 0.003 0.000 0.273 385 G C 0.485 175.354 174.900 -0.051 0.000 1.055 385 G CA 0.307 45.389 45.100 -0.030 0.000 0.851 385 G HN 0.489 nan 8.290 nan 0.000 0.500 386 A N -0.223 122.545 122.820 -0.087 0.000 2.708 386 A HA 0.578 4.900 4.320 0.003 0.000 0.293 386 A C 1.180 178.700 177.584 -0.106 0.000 1.303 386 A CA -0.203 51.786 52.037 -0.080 0.000 0.949 386 A CB 0.204 19.160 19.000 -0.074 0.000 1.121 386 A HN 0.303 nan 8.150 nan 0.000 0.542 387 R N 0.091 120.504 120.500 -0.146 0.000 2.490 387 R HA 0.551 4.893 4.340 0.003 0.000 0.278 387 R C 0.371 176.625 176.300 -0.077 0.000 1.069 387 R CA 0.491 56.493 56.100 -0.162 0.000 1.080 387 R CB 1.359 31.478 30.300 -0.302 0.000 1.030 387 R HN 0.387 nan 8.270 nan 0.000 0.491 388 G N 0.000 108.767 108.800 -0.055 0.000 5.446 388 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 388 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 388 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925