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 3f4d_1_A DATA FIRST_RESID 3 DATA SEQUENCE KTVETVLGPV PVEQLGKTLI HEHFLFGYPG FQGDVTRGTF REDEALRVAV DATA SEQUENCE EAAEKMKRHG IQTVVDPTPN DCGRNPAFLR RVAEETGLNI ICATGYYYEG DATA SEQUENCE EGAPPYFQFR RLLGTAEDDI YDMFMAELTE GIADTGIKAG VIXLASSKGR DATA SEQUENCE ITEYEKMFFR AAARAQKETG AVIITHTQEG TMGPEQAAYL LEHGADPKKI DATA SEQUENCE VIGHMCGNTD PDYHRKTLAY GVYIAFDRFG IQGMVGAPTD EERVRTLLAL DATA SEQUENCE LRDGYEKQIM LSHDTVNVWL GRPFTLPEPF AEMMKNWHVE HLFVNIIPAL DATA SEQUENCE KNEGIRDEVL EQMFIGNPAA LFSA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.616 176.600 0.027 0.000 0.988 3 K CA 0.000 56.309 56.287 0.036 0.000 0.838 3 K CB 0.000 32.516 32.500 0.027 0.000 1.064 4 T N -1.000 113.569 114.554 0.025 0.000 2.916 4 T HA 0.697 4.942 4.350 -0.175 0.000 0.292 4 T C -1.025 173.680 174.700 0.009 0.000 1.055 4 T CA -0.665 61.438 62.100 0.006 0.000 1.009 4 T CB 2.314 71.182 68.868 -0.001 0.000 1.118 4 T HN -0.031 nan 8.240 nan 0.000 0.497 5 V N 0.577 120.470 119.914 -0.034 0.000 2.789 5 V HA 0.519 4.534 4.120 -0.175 0.000 0.311 5 V C -1.048 175.006 176.094 -0.067 0.000 1.073 5 V CA -0.833 61.437 62.300 -0.050 0.000 0.921 5 V CB 1.956 33.664 31.823 -0.192 0.000 1.009 5 V HN 0.996 nan 8.190 nan 0.000 0.426 6 E N 3.596 123.775 120.200 -0.035 0.000 2.324 6 E HA 0.367 4.612 4.350 -0.175 0.000 0.271 6 E C 0.116 176.683 176.600 -0.056 0.000 1.028 6 E CA 0.160 56.541 56.400 -0.032 0.000 0.890 6 E CB 1.364 31.062 29.700 -0.004 0.000 1.004 6 E HN 0.940 nan 8.360 nan 0.000 0.431 7 T N -2.449 112.072 114.554 -0.056 0.000 2.910 7 T HA 0.293 4.538 4.350 -0.175 0.000 0.287 7 T C 1.262 175.937 174.700 -0.042 0.000 1.050 7 T CA -0.352 61.711 62.100 -0.061 0.000 1.011 7 T CB 0.911 69.732 68.868 -0.078 0.000 1.195 7 T HN 0.133 nan 8.240 nan 0.000 0.540 8 V N -0.523 119.364 119.914 -0.044 0.000 3.026 8 V HA 0.159 4.174 4.120 -0.175 0.000 0.265 8 V C 1.598 177.665 176.094 -0.045 0.000 1.121 8 V CA 1.112 63.387 62.300 -0.041 0.000 1.142 8 V CB -1.307 30.481 31.823 -0.058 0.000 0.730 8 V HN 0.747 nan 8.190 nan 0.000 0.503 9 L N 0.816 122.009 121.223 -0.050 0.000 2.693 9 L HA 0.681 4.916 4.340 -0.175 0.000 0.235 9 L C 1.068 177.917 176.870 -0.036 0.000 1.127 9 L CA 0.455 55.267 54.840 -0.046 0.000 0.914 9 L CB 0.007 42.033 42.059 -0.054 0.000 1.193 9 L HN 0.659 nan 8.230 nan 0.000 0.502 10 G N 0.716 109.496 108.800 -0.033 0.000 2.434 10 G HA2 -0.116 3.739 3.960 -0.175 0.000 0.671 10 G HA3 -0.116 3.739 3.960 -0.175 0.000 0.671 10 G C -2.997 171.884 174.900 -0.031 0.000 1.280 10 G CA -1.070 44.014 45.100 -0.026 0.000 0.975 10 G HN -0.126 nan 8.290 nan 0.000 0.510 11 P HA 0.425 nan 4.420 nan 0.000 0.265 11 P C -0.422 176.858 177.300 -0.035 0.000 1.193 11 P CA 0.171 63.255 63.100 -0.027 0.000 0.765 11 P CB 1.402 33.094 31.700 -0.014 0.000 0.823 12 V N 5.652 125.538 119.914 -0.047 0.000 2.686 12 V HA 0.296 4.310 4.120 -0.175 0.000 0.306 12 V C -2.363 173.704 176.094 -0.046 0.000 1.065 12 V CA -2.266 60.004 62.300 -0.051 0.000 0.894 12 V CB 2.262 34.042 31.823 -0.071 0.000 1.004 12 V HN 0.423 nan 8.190 nan 0.000 0.424 13 P HA 0.067 nan 4.420 nan 0.000 0.263 13 P C 1.033 178.320 177.300 -0.022 0.000 1.195 13 P CA 0.261 63.351 63.100 -0.016 0.000 0.762 13 P CB 0.772 32.468 31.700 -0.008 0.000 0.799 14 V N 3.509 123.418 119.914 -0.008 0.000 2.453 14 V HA -0.269 3.746 4.120 -0.175 0.000 0.252 14 V C 1.645 177.750 176.094 0.018 0.000 1.068 14 V CA 1.957 64.259 62.300 0.004 0.000 1.070 14 V CB -1.121 30.739 31.823 0.062 0.000 0.664 14 V HN 0.573 nan 8.190 nan 0.000 0.461 15 E N 0.001 120.213 120.200 0.020 0.000 2.409 15 E HA -0.168 4.077 4.350 -0.175 0.000 0.198 15 E C 1.893 178.502 176.600 0.014 0.000 1.024 15 E CA 0.671 57.085 56.400 0.024 0.000 0.861 15 E CB -0.258 29.454 29.700 0.021 0.000 0.788 15 E HN 0.709 nan 8.360 nan 0.000 0.521 16 Q N -0.423 119.377 119.800 -0.001 0.000 2.247 16 Q HA 0.239 4.474 4.340 -0.175 0.000 0.211 16 Q C 1.524 177.514 176.000 -0.017 0.000 0.861 16 Q CA -0.174 55.624 55.803 -0.008 0.000 0.949 16 Q CB 0.391 29.119 28.738 -0.016 0.000 1.115 16 Q HN 0.270 nan 8.270 nan 0.000 0.507 17 L N 0.244 121.453 121.223 -0.024 0.000 2.046 17 L HA -0.132 4.103 4.340 -0.175 0.000 0.208 17 L C 1.405 178.278 176.870 0.006 0.000 1.077 17 L CA 1.301 56.120 54.840 -0.037 0.000 0.747 17 L CB -1.041 40.981 42.059 -0.061 0.000 0.896 17 L HN 0.432 nan 8.230 nan 0.000 0.432 18 G N 0.004 108.822 108.800 0.030 0.000 2.569 18 G HA2 -0.369 3.486 3.960 -0.175 0.000 0.259 18 G HA3 -0.369 3.486 3.960 -0.175 0.000 0.259 18 G C -0.031 174.918 174.900 0.082 0.000 1.263 18 G CA 0.060 45.189 45.100 0.047 0.000 0.928 18 G HN 0.261 nan 8.290 nan 0.000 0.572 19 K N 0.972 121.423 120.400 0.085 0.000 2.453 19 K HA 0.386 4.601 4.320 -0.175 0.000 0.280 19 K C -0.348 176.353 176.600 0.167 0.000 1.045 19 K CA 1.004 57.374 56.287 0.139 0.000 1.059 19 K CB -0.219 32.325 32.500 0.072 0.000 0.901 19 K HN 0.519 nan 8.250 nan 0.000 0.475 20 T N 4.873 119.579 114.554 0.253 0.000 2.848 20 T HA 0.324 4.569 4.350 -0.175 0.000 0.285 20 T C -0.467 174.422 174.700 0.316 0.000 0.995 20 T CA -0.690 61.550 62.100 0.234 0.000 0.970 20 T CB 0.865 69.838 68.868 0.175 0.000 0.976 20 T HN 0.412 nan 8.240 nan 0.000 0.441 21 L N 3.736 125.129 121.223 0.284 0.000 2.257 21 L HA 0.403 4.638 4.340 -0.175 0.000 0.290 21 L C 1.042 178.036 176.870 0.206 0.000 1.044 21 L CA -0.507 54.511 54.840 0.297 0.000 0.810 21 L CB 0.962 43.206 42.059 0.308 0.000 1.193 21 L HN 0.636 nan 8.230 nan 0.000 0.425 22 I N 2.444 123.123 120.570 0.182 0.000 3.111 22 I HA -0.067 3.998 4.170 -0.175 0.000 0.272 22 I C 0.408 176.637 176.117 0.187 0.000 1.268 22 I CA 0.900 62.297 61.300 0.161 0.000 1.467 22 I CB -0.175 37.892 38.000 0.112 0.000 1.087 22 I HN 0.548 nan 8.210 nan 0.000 0.467 23 H N 0.544 119.660 119.070 0.077 0.000 3.221 23 H HA 0.369 4.820 4.556 -0.175 0.000 0.324 23 H C -1.295 174.026 175.328 -0.012 0.000 1.212 23 H CA -0.627 55.440 56.048 0.030 0.000 1.624 23 H CB 0.387 30.209 29.762 0.101 0.000 1.899 23 H HN -0.015 nan 8.280 nan 0.000 0.538 24 E N 3.078 123.291 120.200 0.021 0.000 2.366 24 E HA 0.244 4.489 4.350 -0.175 0.000 0.278 24 E C -1.057 175.328 176.600 -0.358 0.000 0.923 24 E CA -0.846 55.498 56.400 -0.094 0.000 0.761 24 E CB 2.047 31.668 29.700 -0.131 0.000 1.231 24 E HN 0.590 nan 8.360 nan 0.000 0.443 25 H N 1.952 120.951 119.070 -0.119 0.000 2.587 25 H HA 0.274 4.725 4.556 -0.175 0.000 0.325 25 H C 0.400 175.604 175.328 -0.207 0.000 1.012 25 H CA -0.311 55.681 56.048 -0.094 0.000 1.213 25 H CB 0.879 30.609 29.762 -0.053 0.000 1.431 25 H HN 0.424 nan 8.280 nan 0.000 0.492 26 F N 1.269 121.286 119.950 0.112 0.000 2.163 26 F HA 0.033 4.455 4.527 -0.176 0.000 0.297 26 F C 0.962 176.811 175.800 0.081 0.000 1.094 26 F CA 0.889 58.960 58.000 0.119 0.000 1.290 26 F CB 0.471 39.595 39.000 0.207 0.000 1.017 26 F HN 0.167 nan 8.300 nan 0.000 0.483 27 L N -1.080 120.273 121.223 0.215 0.000 2.370 27 L HA 0.476 4.711 4.340 -0.175 0.000 0.266 27 L C -1.517 175.294 176.870 -0.098 0.000 1.002 27 L CA -0.880 53.941 54.840 -0.033 0.000 0.818 27 L CB 2.641 44.581 42.059 -0.199 0.000 1.325 27 L HN -0.159 nan 8.230 nan 0.000 0.418 28 F N 0.622 120.296 119.950 -0.459 0.000 2.654 28 F HA 0.710 5.133 4.527 -0.173 0.000 0.314 28 F C -0.642 174.781 175.800 -0.627 0.000 1.116 28 F CA -0.408 57.233 58.000 -0.599 0.000 1.017 28 F CB 2.129 40.640 39.000 -0.815 0.000 1.285 28 F HN 0.360 nan 8.300 nan 0.000 0.448 29 G N 3.473 111.461 108.800 -1.353 0.000 2.731 29 G HA2 0.470 4.325 3.960 -0.175 0.000 0.298 29 G HA3 0.470 4.325 3.960 -0.175 0.000 0.298 29 G C -2.313 172.228 174.900 -0.599 0.000 1.424 29 G CA -0.617 43.927 45.100 -0.926 0.000 1.029 29 G HN 0.466 nan 8.290 nan 0.000 0.518 30 Y N 1.501 121.873 120.300 0.119 0.000 2.442 30 Y HA 0.274 4.718 4.550 -0.176 0.000 0.330 30 Y C -1.617 174.437 175.900 0.256 0.000 1.129 30 Y CA -1.690 56.545 58.100 0.225 0.000 1.365 30 Y CB 0.738 39.371 38.460 0.288 0.000 1.233 30 Y HN 0.280 nan 8.280 nan 0.000 0.529 31 P HA 0.023 nan 4.420 nan 0.000 0.259 31 P C 0.687 178.062 177.300 0.124 0.000 1.163 31 P CA 1.952 65.158 63.100 0.176 0.000 0.760 31 P CB 0.305 32.075 31.700 0.118 0.000 0.762 32 G N 2.956 111.742 108.800 -0.023 0.000 2.284 32 G HA2 -0.282 3.573 3.960 -0.175 0.000 0.201 32 G HA3 -0.282 3.573 3.960 -0.175 0.000 0.201 32 G C 0.671 175.519 174.900 -0.087 0.000 0.998 32 G CA 0.138 45.203 45.100 -0.058 0.000 0.651 32 G HN 0.512 nan 8.290 nan 0.000 0.489 33 F N 1.700 121.664 119.950 0.023 0.000 2.293 33 F HA 0.190 4.614 4.527 -0.170 0.000 0.300 33 F C 2.231 178.031 175.800 0.000 0.000 1.086 33 F CA 1.810 59.828 58.000 0.031 0.000 1.375 33 F CB -0.618 38.407 39.000 0.042 0.000 1.045 33 F HN 0.261 nan 8.300 nan 0.000 0.516 34 Q N 1.417 120.483 119.800 -1.223 0.000 2.181 34 Q HA 0.004 4.239 4.340 -0.175 0.000 0.205 34 Q C 2.416 178.223 176.000 -0.321 0.000 0.980 34 Q CA 1.596 56.912 55.803 -0.812 0.000 0.862 34 Q CB -0.983 27.304 28.738 -0.751 0.000 0.905 34 Q HN 0.609 nan 8.270 nan 0.000 0.429 35 G N 0.050 108.706 108.800 -0.241 0.000 2.744 35 G HA2 -0.163 3.692 3.960 -0.175 0.000 0.211 35 G HA3 -0.163 3.692 3.960 -0.175 0.000 0.211 35 G C 0.432 175.298 174.900 -0.055 0.000 1.143 35 G CA 0.396 45.423 45.100 -0.121 0.000 0.788 35 G HN 0.206 nan 8.290 nan 0.000 0.534 36 D N -0.097 120.288 120.400 -0.026 0.000 2.615 36 D HA 0.115 4.650 4.640 -0.175 0.000 0.236 36 D C 1.977 178.310 176.300 0.055 0.000 1.233 36 D CA -0.328 53.691 54.000 0.033 0.000 0.829 36 D CB 0.364 41.210 40.800 0.077 0.000 1.024 36 D HN -0.035 nan 8.370 nan 0.000 0.490 37 V N -0.135 119.795 119.914 0.026 0.000 2.332 37 V HA -0.260 3.755 4.120 -0.175 0.000 0.248 37 V C 1.936 178.063 176.094 0.056 0.000 1.055 37 V CA 2.592 64.921 62.300 0.049 0.000 1.038 37 V CB -0.461 31.371 31.823 0.016 0.000 0.651 37 V HN 0.314 nan 8.190 nan 0.000 0.450 38 T N 0.208 114.784 114.554 0.037 0.000 2.684 38 T HA -0.138 4.107 4.350 -0.175 0.000 0.267 38 T C 1.924 176.652 174.700 0.046 0.000 1.036 38 T CA 1.614 63.735 62.100 0.036 0.000 1.148 38 T CB -0.222 68.660 68.868 0.023 0.000 0.863 38 T HN 0.365 nan 8.240 nan 0.000 0.436 39 R N 0.238 120.770 120.500 0.053 0.000 2.362 39 R HA 0.249 4.484 4.340 -0.175 0.000 0.227 39 R C 1.305 177.655 176.300 0.082 0.000 0.905 39 R CA 0.110 56.246 56.100 0.060 0.000 1.067 39 R CB 0.641 30.972 30.300 0.053 0.000 1.078 39 R HN 0.354 nan 8.270 nan 0.000 0.516 40 G N 1.444 110.306 108.800 0.103 0.000 4.828 40 G HA2 0.118 3.973 3.960 -0.175 0.000 0.294 40 G HA3 0.118 3.973 3.960 -0.175 0.000 0.294 40 G C -0.139 174.861 174.900 0.166 0.000 1.288 40 G CA -0.255 44.931 45.100 0.143 0.000 0.987 40 G HN -0.063 nan 8.290 nan 0.000 0.587 41 T N 0.081 114.716 114.554 0.135 0.000 2.903 41 T HA 0.227 4.472 4.350 -0.175 0.000 0.314 41 T C -0.348 174.475 174.700 0.206 0.000 1.078 41 T CA -0.107 62.084 62.100 0.152 0.000 1.114 41 T CB 1.507 70.434 68.868 0.099 0.000 0.987 41 T HN 0.171 nan 8.240 nan 0.000 0.548 42 F N 2.595 122.569 119.950 0.041 0.000 2.390 42 F HA 0.351 4.773 4.527 -0.174 0.000 0.361 42 F C 0.621 176.424 175.800 0.004 0.000 1.124 42 F CA -1.548 56.456 58.000 0.007 0.000 1.149 42 F CB 0.181 39.170 39.000 -0.018 0.000 1.160 42 F HN 0.393 nan 8.300 nan 0.000 0.501 43 R N 5.287 125.579 120.500 -0.348 0.000 2.608 43 R HA 0.058 4.293 4.340 -0.175 0.000 0.277 43 R C 1.201 177.107 176.300 -0.656 0.000 1.341 43 R CA -0.167 55.718 56.100 -0.358 0.000 1.199 43 R CB 0.299 30.502 30.300 -0.163 0.000 1.156 43 R HN 0.734 nan 8.270 nan 0.000 0.558 44 E N 2.295 122.031 120.200 -0.773 0.000 2.103 44 E HA -0.306 3.939 4.350 -0.175 0.000 0.229 44 E C 0.667 177.123 176.600 -0.240 0.000 1.061 44 E CA 2.378 58.405 56.400 -0.621 0.000 0.916 44 E CB 0.076 29.654 29.700 -0.203 0.000 0.806 44 E HN 0.471 nan 8.360 nan 0.000 0.489 45 D N -0.592 119.732 120.400 -0.127 0.000 2.133 45 D HA -0.169 4.366 4.640 -0.175 0.000 0.195 45 D C 1.924 178.202 176.300 -0.036 0.000 0.997 45 D CA 1.567 55.538 54.000 -0.048 0.000 0.840 45 D CB -0.350 40.426 40.800 -0.041 0.000 0.947 45 D HN 0.271 nan 8.370 nan 0.000 0.452 46 E N 0.528 120.683 120.200 -0.076 0.000 2.072 46 E HA -0.028 4.217 4.350 -0.175 0.000 0.191 46 E C 1.896 178.498 176.600 0.004 0.000 0.985 46 E CA 1.296 57.674 56.400 -0.037 0.000 0.801 46 E CB -0.433 29.239 29.700 -0.047 0.000 0.750 46 E HN 0.149 nan 8.360 nan 0.000 0.452 47 A N 0.680 123.477 122.820 -0.039 0.000 1.883 47 A HA -0.181 4.034 4.320 -0.175 0.000 0.217 47 A C 2.222 180.005 177.584 0.331 0.000 1.186 47 A CA 1.730 53.828 52.037 0.101 0.000 0.624 47 A CB -0.947 18.022 19.000 -0.051 0.000 0.822 47 A HN 0.390 nan 8.150 nan 0.000 0.444 48 L N -0.299 121.135 121.223 0.352 0.000 2.131 48 L HA -0.103 4.132 4.340 -0.175 0.000 0.210 48 L C 2.400 179.319 176.870 0.081 0.000 1.092 48 L CA 2.300 57.267 54.840 0.212 0.000 0.759 48 L CB -0.630 41.473 42.059 0.075 0.000 0.903 48 L HN 0.484 nan 8.230 nan 0.000 0.435 49 R N -1.315 119.225 120.500 0.067 0.000 2.073 49 R HA -0.120 4.115 4.340 -0.175 0.000 0.234 49 R C 2.104 178.440 176.300 0.060 0.000 1.134 49 R CA 1.840 57.961 56.100 0.036 0.000 0.952 49 R CB -0.307 30.005 30.300 0.020 0.000 0.850 49 R HN 0.310 nan 8.270 nan 0.000 0.433 50 V N 1.052 121.019 119.914 0.090 0.000 2.343 50 V HA -0.221 3.794 4.120 -0.175 0.000 0.247 50 V C 2.444 178.629 176.094 0.152 0.000 1.051 50 V CA 1.857 64.217 62.300 0.100 0.000 1.036 50 V CB -0.721 31.163 31.823 0.103 0.000 0.654 50 V HN 0.561 nan 8.190 nan 0.000 0.451 51 A N 0.034 122.994 122.820 0.233 0.000 1.851 51 A HA -0.205 4.010 4.320 -0.175 0.000 0.216 51 A C 2.395 180.111 177.584 0.219 0.000 1.195 51 A CA 2.362 54.601 52.037 0.338 0.000 0.622 51 A CB -0.958 18.207 19.000 0.275 0.000 0.831 51 A HN 0.314 nan 8.150 nan 0.000 0.444 52 V N 0.174 120.130 119.914 0.069 0.000 2.380 52 V HA -0.286 3.729 4.120 -0.175 0.000 0.251 52 V C 2.623 178.749 176.094 0.054 0.000 1.063 52 V CA 2.615 64.928 62.300 0.021 0.000 1.055 52 V CB -0.815 30.991 31.823 -0.028 0.000 0.657 52 V HN 0.758 nan 8.190 nan 0.000 0.455 53 E N 0.599 120.835 120.200 0.060 0.000 2.047 53 E HA -0.154 4.091 4.350 -0.175 0.000 0.191 53 E C 2.169 178.808 176.600 0.065 0.000 0.987 53 E CA 1.602 58.030 56.400 0.046 0.000 0.799 53 E CB -0.539 29.180 29.700 0.033 0.000 0.752 53 E HN 0.498 nan 8.360 nan 0.000 0.449 54 A N 1.043 123.920 122.820 0.095 0.000 1.883 54 A HA -0.156 4.059 4.320 -0.175 0.000 0.217 54 A C 2.500 180.159 177.584 0.125 0.000 1.186 54 A CA 2.536 54.624 52.037 0.085 0.000 0.624 54 A CB -1.298 17.741 19.000 0.065 0.000 0.822 54 A HN 0.412 nan 8.150 nan 0.000 0.444 55 A N -0.587 122.368 122.820 0.225 0.000 1.908 55 A HA -0.190 4.025 4.320 -0.175 0.000 0.218 55 A C 1.914 179.556 177.584 0.098 0.000 1.181 55 A CA 1.869 54.033 52.037 0.213 0.000 0.627 55 A CB -0.465 18.642 19.000 0.180 0.000 0.818 55 A HN 0.488 nan 8.150 nan 0.000 0.445 56 E N 0.101 120.339 120.200 0.063 0.000 2.150 56 E HA -0.133 4.112 4.350 -0.175 0.000 0.193 56 E C 1.865 178.484 176.600 0.032 0.000 0.985 56 E CA 1.112 57.529 56.400 0.028 0.000 0.814 56 E CB -0.285 29.422 29.700 0.012 0.000 0.752 56 E HN 0.676 nan 8.360 nan 0.000 0.466 57 K N -0.003 120.432 120.400 0.057 0.000 2.211 57 K HA 0.035 4.250 4.320 -0.175 0.000 0.203 57 K C 2.196 178.877 176.600 0.136 0.000 1.050 57 K CA 0.845 57.188 56.287 0.093 0.000 0.945 57 K CB -0.019 32.536 32.500 0.091 0.000 0.732 57 K HN 0.118 nan 8.250 nan 0.000 0.451 58 M N 0.507 120.155 119.600 0.081 0.000 2.193 58 M HA -0.101 4.274 4.480 -0.175 0.000 0.265 58 M C 1.783 178.064 176.300 -0.031 0.000 1.071 58 M CA 1.455 56.776 55.300 0.035 0.000 1.140 58 M CB -0.205 32.438 32.600 0.071 0.000 1.369 58 M HN -0.033 nan 8.290 nan 0.000 0.423 59 K N 0.210 120.602 120.400 -0.013 0.000 2.209 59 K HA -0.144 4.071 4.320 -0.175 0.000 0.204 59 K C 1.994 178.535 176.600 -0.099 0.000 1.048 59 K CA 0.971 57.228 56.287 -0.050 0.000 0.940 59 K CB -0.281 32.200 32.500 -0.031 0.000 0.729 59 K HN 0.269 nan 8.250 nan 0.000 0.451 60 R N 0.362 120.800 120.500 -0.103 0.000 2.237 60 R HA -0.078 4.157 4.340 -0.175 0.000 0.219 60 R C 1.034 177.069 176.300 -0.443 0.000 1.080 60 R CA 0.925 56.892 56.100 -0.223 0.000 0.995 60 R CB 0.142 30.324 30.300 -0.197 0.000 0.875 60 R HN 0.326 nan 8.270 nan 0.000 0.462 61 H N -2.149 116.744 119.070 -0.297 0.000 2.528 61 H HA 0.215 4.666 4.556 -0.175 0.000 0.282 61 H C 0.822 175.866 175.328 -0.475 0.000 1.097 61 H CA 0.617 56.381 56.048 -0.473 0.000 1.121 61 H CB 1.551 30.759 29.762 -0.923 0.000 1.590 61 H HN 0.466 nan 8.280 nan 0.000 0.553 62 G N 1.226 109.890 108.800 -0.228 0.000 2.194 62 G HA2 -0.243 3.612 3.960 -0.175 0.000 0.236 62 G HA3 -0.243 3.612 3.960 -0.175 0.000 0.236 62 G C 0.320 175.145 174.900 -0.126 0.000 0.987 62 G CA -0.206 44.795 45.100 -0.164 0.000 0.635 62 G HN 0.201 nan 8.290 nan 0.000 0.520 63 I N 1.144 121.622 120.570 -0.155 0.000 2.683 63 I HA 0.199 4.264 4.170 -0.175 0.000 0.286 63 I C 1.272 177.385 176.117 -0.008 0.000 1.175 63 I CA 1.092 62.363 61.300 -0.048 0.000 1.429 63 I CB 1.373 39.364 38.000 -0.015 0.000 1.371 63 I HN 0.408 nan 8.210 nan 0.000 0.569 64 Q N 3.996 123.809 119.800 0.022 0.000 2.342 64 Q HA 0.160 4.395 4.340 -0.175 0.000 0.261 64 Q C -0.319 175.695 176.000 0.024 0.000 0.841 64 Q CA 0.699 56.510 55.803 0.013 0.000 0.969 64 Q CB 0.883 29.624 28.738 0.005 0.000 1.136 64 Q HN 0.743 nan 8.270 nan 0.000 0.528 65 T N -0.068 114.515 114.554 0.048 0.000 2.912 65 T HA 0.700 4.945 4.350 -0.175 0.000 0.299 65 T C -1.526 173.230 174.700 0.092 0.000 1.052 65 T CA -0.566 61.560 62.100 0.042 0.000 0.996 65 T CB 2.056 70.922 68.868 -0.002 0.000 1.070 65 T HN -0.108 nan 8.240 nan 0.000 0.465 66 V N 2.544 122.518 119.914 0.100 0.000 2.686 66 V HA 0.503 4.518 4.120 -0.175 0.000 0.306 66 V C -0.570 175.588 176.094 0.108 0.000 1.065 66 V CA -0.819 61.564 62.300 0.138 0.000 0.894 66 V CB 2.246 34.198 31.823 0.215 0.000 1.004 66 V HN 0.740 nan 8.190 nan 0.000 0.424 67 V N 3.380 123.351 119.914 0.094 0.000 2.350 67 V HA 0.370 4.385 4.120 -0.175 0.000 0.276 67 V C -0.233 175.861 176.094 -0.000 0.000 1.028 67 V CA -0.298 62.042 62.300 0.066 0.000 0.860 67 V CB 1.529 33.419 31.823 0.112 0.000 0.990 67 V HN 0.888 nan 8.190 nan 0.000 0.453 68 D N 8.077 128.485 120.400 0.012 0.000 2.485 68 D HA 0.289 4.823 4.640 -0.175 0.000 0.229 68 D C -1.914 174.338 176.300 -0.080 0.000 1.101 68 D CA -1.851 52.125 54.000 -0.040 0.000 0.906 68 D CB 2.022 42.923 40.800 0.169 0.000 1.019 68 D HN 0.307 nan 8.370 nan 0.000 0.516 69 P HA 0.071 nan 4.420 nan 0.000 0.249 69 P C -0.144 177.191 177.300 0.058 0.000 1.544 69 P CA -0.275 62.745 63.100 -0.134 0.000 0.932 69 P CB -0.365 31.152 31.700 -0.304 0.000 1.524 70 T N 3.297 117.954 114.554 0.171 0.000 2.792 70 T HA 0.089 4.334 4.350 -0.175 0.000 0.286 70 T C -2.199 172.545 174.700 0.074 0.000 0.970 70 T CA -0.232 62.029 62.100 0.268 0.000 1.187 70 T CB -0.497 68.509 68.868 0.229 0.000 0.915 70 T HN 0.175 nan 8.240 nan 0.000 0.529 71 P HA 0.111 nan 4.420 nan 0.000 0.268 71 P C 0.732 177.960 177.300 -0.120 0.000 1.208 71 P CA -0.348 62.736 63.100 -0.027 0.000 0.777 71 P CB 0.501 32.174 31.700 -0.044 0.000 0.875 72 N N 1.518 120.140 118.700 -0.130 0.000 2.137 72 N HA -0.180 4.455 4.740 -0.175 0.000 0.190 72 N C 0.846 176.170 175.510 -0.311 0.000 1.017 72 N CA 1.618 54.552 53.050 -0.194 0.000 0.859 72 N CB -0.642 37.731 38.487 -0.189 0.000 1.002 72 N HN 0.567 nan 8.380 nan 0.000 0.428 73 D N -1.448 118.682 120.400 -0.451 0.000 2.325 73 D HA 0.074 4.609 4.640 -0.175 0.000 0.225 73 D C 0.105 176.300 176.300 -0.175 0.000 1.096 73 D CA -0.036 53.773 54.000 -0.318 0.000 0.844 73 D CB -0.755 39.842 40.800 -0.338 0.000 0.925 73 D HN 0.175 nan 8.370 nan 0.000 0.513 74 C N -0.008 119.131 119.300 -0.268 0.000 2.994 74 C HA 0.695 5.050 4.460 -0.175 0.000 0.284 74 C C 1.574 176.221 174.990 -0.570 0.000 1.404 74 C CA -0.101 58.616 59.018 -0.501 0.000 1.775 74 C CB -0.529 26.659 27.740 -0.920 0.000 2.458 74 C HN 0.585 nan 8.230 nan 0.000 0.593 75 G N 1.785 110.437 108.800 -0.247 0.000 2.131 75 G HA2 -0.206 3.649 3.960 -0.175 0.000 0.201 75 G HA3 -0.206 3.649 3.960 -0.175 0.000 0.201 75 G C 0.125 174.881 174.900 -0.240 0.000 1.000 75 G CA -0.150 44.787 45.100 -0.271 0.000 0.680 75 G HN 0.622 nan 8.290 nan 0.000 0.514 76 R N 0.365 120.771 120.500 -0.157 0.000 2.538 76 R HA 0.260 4.495 4.340 -0.175 0.000 0.282 76 R C -0.453 175.811 176.300 -0.060 0.000 1.009 76 R CA 0.336 56.392 56.100 -0.075 0.000 1.063 76 R CB 0.176 30.455 30.300 -0.034 0.000 0.945 76 R HN 0.147 nan 8.270 nan 0.000 0.414 77 N N 5.591 124.282 118.700 -0.015 0.000 2.710 77 N HA 0.187 4.822 4.740 -0.175 0.000 0.244 77 N C -2.413 173.154 175.510 0.096 0.000 1.321 77 N CA -1.567 51.491 53.050 0.015 0.000 0.758 77 N CB 1.636 40.090 38.487 -0.056 0.000 1.284 77 N HN 0.377 nan 8.380 nan 0.000 0.530 78 P HA -0.103 nan 4.420 nan 0.000 0.215 78 P C 1.197 178.529 177.300 0.052 0.000 1.157 78 P CA 1.452 64.583 63.100 0.052 0.000 0.874 78 P CB 0.366 32.087 31.700 0.035 0.000 0.790 79 A N -1.037 121.822 122.820 0.065 0.000 1.917 79 A HA -0.244 3.971 4.320 -0.175 0.000 0.219 79 A C 2.161 179.801 177.584 0.093 0.000 1.182 79 A CA 1.825 53.901 52.037 0.064 0.000 0.633 79 A CB -1.907 17.138 19.000 0.075 0.000 0.819 79 A HN 0.216 nan 8.150 nan 0.000 0.448 80 F N 0.409 120.358 119.950 -0.002 0.000 2.186 80 F HA -0.056 4.367 4.527 -0.174 0.000 0.299 80 F C 1.860 177.627 175.800 -0.056 0.000 1.090 80 F CA 1.402 59.409 58.000 0.011 0.000 1.307 80 F CB -0.168 38.872 39.000 0.067 0.000 1.019 80 F HN 0.136 nan 8.300 nan 0.000 0.489 81 L N 0.227 121.450 121.223 -0.001 0.000 2.046 81 L HA -0.221 4.014 4.340 -0.175 0.000 0.208 81 L C 2.760 179.465 176.870 -0.274 0.000 1.077 81 L CA 1.694 56.416 54.840 -0.197 0.000 0.747 81 L CB -0.854 41.174 42.059 -0.052 0.000 0.896 81 L HN 0.132 nan 8.230 nan 0.000 0.432 82 R N 0.478 120.884 120.500 -0.156 0.000 2.103 82 R HA -0.186 4.049 4.340 -0.175 0.000 0.242 82 R C 2.450 178.635 176.300 -0.191 0.000 1.142 82 R CA 1.458 57.474 56.100 -0.141 0.000 0.960 82 R CB -0.146 30.108 30.300 -0.077 0.000 0.858 82 R HN 0.289 nan 8.270 nan 0.000 0.439 83 R N 0.009 120.370 120.500 -0.232 0.000 2.105 83 R HA -0.098 4.137 4.340 -0.175 0.000 0.239 83 R C 2.258 178.360 176.300 -0.330 0.000 1.135 83 R CA 1.549 57.496 56.100 -0.255 0.000 0.967 83 R CB -0.309 29.828 30.300 -0.272 0.000 0.861 83 R HN 0.182 nan 8.270 nan 0.000 0.442 84 V N 0.692 120.314 119.914 -0.487 0.000 2.453 84 V HA -0.175 3.840 4.120 -0.175 0.000 0.247 84 V C 2.446 178.340 176.094 -0.333 0.000 1.048 84 V CA 1.767 63.776 62.300 -0.484 0.000 1.049 84 V CB -0.560 30.811 31.823 -0.753 0.000 0.672 84 V HN 0.346 nan 8.190 nan 0.000 0.457 85 A N -0.479 122.163 122.820 -0.297 0.000 1.930 85 A HA -0.206 4.009 4.320 -0.175 0.000 0.217 85 A C 2.180 179.679 177.584 -0.142 0.000 1.175 85 A CA 1.658 53.578 52.037 -0.195 0.000 0.627 85 A CB -0.410 18.492 19.000 -0.163 0.000 0.815 85 A HN 0.581 nan 8.150 nan 0.000 0.443 86 E N -0.865 119.250 120.200 -0.142 0.000 2.110 86 E HA -0.200 4.045 4.350 -0.175 0.000 0.193 86 E C 1.841 178.383 176.600 -0.098 0.000 0.988 86 E CA 1.294 57.631 56.400 -0.105 0.000 0.804 86 E CB -0.032 29.610 29.700 -0.097 0.000 0.745 86 E HN 0.567 nan 8.360 nan 0.000 0.458 87 E N -0.710 119.418 120.200 -0.119 0.000 2.435 87 E HA -0.054 4.191 4.350 -0.175 0.000 0.195 87 E C 1.423 177.972 176.600 -0.084 0.000 1.029 87 E CA 1.090 57.431 56.400 -0.099 0.000 0.865 87 E CB 0.328 29.961 29.700 -0.111 0.000 0.833 87 E HN 0.312 nan 8.360 nan 0.000 0.510 88 T N -5.986 108.513 114.554 -0.091 0.000 2.958 88 T HA 0.319 4.564 4.350 -0.175 0.000 0.256 88 T C 1.570 176.237 174.700 -0.055 0.000 0.983 88 T CA 0.317 62.377 62.100 -0.066 0.000 0.924 88 T CB 0.671 69.502 68.868 -0.061 0.000 1.136 88 T HN 0.115 nan 8.240 nan 0.000 0.506 89 G N 1.344 110.106 108.800 -0.063 0.000 2.179 89 G HA2 -0.206 3.649 3.960 -0.175 0.000 0.260 89 G HA3 -0.206 3.649 3.960 -0.175 0.000 0.260 89 G C -0.135 174.738 174.900 -0.045 0.000 0.977 89 G CA 0.167 45.236 45.100 -0.051 0.000 0.641 89 G HN 0.704 nan 8.290 nan 0.000 0.533 90 L N 1.565 122.760 121.223 -0.046 0.000 2.416 90 L HA 0.484 4.719 4.340 -0.175 0.000 0.272 90 L C 0.164 177.012 176.870 -0.037 0.000 1.161 90 L CA -0.698 54.128 54.840 -0.023 0.000 0.845 90 L CB 0.501 42.562 42.059 0.003 0.000 1.119 90 L HN 0.179 nan 8.230 nan 0.000 0.464 91 N N 6.188 124.874 118.700 -0.024 0.000 2.458 91 N HA 0.348 4.983 4.740 -0.175 0.000 0.270 91 N C -0.822 174.673 175.510 -0.024 0.000 1.102 91 N CA 0.080 53.105 53.050 -0.043 0.000 0.967 91 N CB 1.059 39.511 38.487 -0.058 0.000 1.078 91 N HN 0.473 nan 8.380 nan 0.000 0.471 92 I N 3.235 123.781 120.570 -0.040 0.000 2.418 92 I HA 0.398 4.463 4.170 -0.175 0.000 0.287 92 I C -0.151 175.952 176.117 -0.023 0.000 1.008 92 I CA -0.618 60.679 61.300 -0.005 0.000 1.104 92 I CB 1.526 39.506 38.000 -0.034 0.000 1.264 92 I HN 0.205 nan 8.210 nan 0.000 0.438 93 I N 5.942 126.505 120.570 -0.011 0.000 2.339 93 I HA 0.336 4.401 4.170 -0.175 0.000 0.290 93 I C 0.427 176.558 176.117 0.024 0.000 0.994 93 I CA -0.542 60.743 61.300 -0.024 0.000 1.191 93 I CB 1.282 39.232 38.000 -0.085 0.000 1.343 93 I HN 0.699 nan 8.210 nan 0.000 0.458 94 C N 4.034 123.349 119.300 0.026 0.000 2.484 94 C HA 0.997 5.352 4.460 -0.175 0.000 0.409 94 C C 0.387 175.400 174.990 0.040 0.000 1.434 94 C CA -0.383 58.660 59.018 0.041 0.000 1.913 94 C CB 1.019 28.787 27.740 0.046 0.000 2.028 94 C HN 0.872 nan 8.230 nan 0.000 0.516 95 A N -0.256 122.589 122.820 0.043 0.000 2.486 95 A HA 0.859 5.074 4.320 -0.175 0.000 0.289 95 A C -0.440 177.186 177.584 0.070 0.000 1.176 95 A CA -0.148 51.914 52.037 0.041 0.000 0.757 95 A CB 1.189 20.204 19.000 0.025 0.000 1.337 95 A HN 1.378 nan 8.150 nan 0.000 0.423 96 T N -1.140 113.461 114.554 0.080 0.000 2.861 96 T HA 0.723 4.968 4.350 -0.175 0.000 0.287 96 T C -0.244 174.616 174.700 0.266 0.000 1.003 96 T CA 0.535 62.753 62.100 0.196 0.000 0.977 96 T CB 1.135 70.153 68.868 0.250 0.000 0.996 96 T HN 2.507 nan 8.240 nan 0.000 0.448 97 G N 2.283 111.361 108.800 0.463 0.000 2.345 97 G HA2 0.341 4.196 3.960 -0.175 0.000 0.310 97 G HA3 0.341 4.196 3.960 -0.175 0.000 0.310 97 G C -2.467 172.716 174.900 0.472 0.000 1.476 97 G CA -0.886 44.557 45.100 0.573 0.000 0.978 97 G HN 0.640 nan 8.290 nan 0.000 0.656 98 Y N -0.508 119.845 120.300 0.087 0.000 2.487 98 Y HA 0.693 5.136 4.550 -0.178 0.000 0.337 98 Y C 0.412 176.347 175.900 0.059 0.000 1.076 98 Y CA -0.992 57.106 58.100 -0.004 0.000 1.115 98 Y CB 1.518 39.843 38.460 -0.226 0.000 1.235 98 Y HN 0.662 nan 8.280 nan 0.000 0.468 99 Y N 2.019 122.380 120.300 0.102 0.000 2.296 99 Y HA 0.071 4.515 4.550 -0.177 0.000 0.343 99 Y C 0.128 176.115 175.900 0.146 0.000 1.292 99 Y CA -1.273 56.903 58.100 0.126 0.000 1.490 99 Y CB 0.098 38.639 38.460 0.134 0.000 1.359 99 Y HN 0.552 nan 8.280 nan 0.000 0.599 100 Y N -0.063 120.070 120.300 -0.278 0.000 2.426 100 Y HA 0.144 4.591 4.550 -0.172 0.000 0.344 100 Y C 1.501 177.391 175.900 -0.018 0.000 1.256 100 Y CA -0.461 57.546 58.100 -0.155 0.000 1.451 100 Y CB 0.085 38.362 38.460 -0.304 0.000 1.342 100 Y HN 0.768 nan 8.280 nan 0.000 0.600 101 E N 1.800 122.012 120.200 0.021 0.000 2.097 101 E HA -0.187 4.058 4.350 -0.175 0.000 0.196 101 E C 2.221 178.618 176.600 -0.339 0.000 1.000 101 E CA 1.597 57.913 56.400 -0.141 0.000 0.804 101 E CB -0.602 29.086 29.700 -0.019 0.000 0.740 101 E HN 1.126 nan 8.360 nan 0.000 0.454 102 G N 0.437 108.986 108.800 -0.418 0.000 2.513 102 G HA2 -0.275 3.580 3.960 -0.175 0.000 0.219 102 G HA3 -0.275 3.580 3.960 -0.175 0.000 0.219 102 G C 0.530 175.108 174.900 -0.538 0.000 1.160 102 G CA 1.180 46.044 45.100 -0.394 0.000 0.767 102 G HN 0.338 nan 8.290 nan 0.000 0.571 103 E N -0.706 118.899 120.200 -0.993 0.000 3.284 103 E HA 0.478 4.723 4.350 -0.175 0.000 0.277 103 E C 0.224 176.743 176.600 -0.135 0.000 1.218 103 E CA -0.132 56.010 56.400 -0.429 0.000 0.925 103 E CB 1.099 30.674 29.700 -0.209 0.000 1.409 103 E HN 0.367 nan 8.360 nan 0.000 0.388 104 G N 0.203 108.954 108.800 -0.083 0.000 3.085 104 G HA2 0.706 4.561 3.960 -0.175 0.000 0.264 104 G HA3 0.706 4.561 3.960 -0.175 0.000 0.264 104 G C -1.155 173.805 174.900 0.100 0.000 1.206 104 G CA -0.436 44.747 45.100 0.138 0.000 0.809 104 G HN 0.193 nan 8.290 nan 0.000 0.592 105 A N 0.950 123.881 122.820 0.185 0.000 2.978 105 A HA 0.666 4.881 4.320 -0.175 0.000 0.341 105 A C -1.406 176.358 177.584 0.301 0.000 1.105 105 A CA -1.019 51.123 52.037 0.174 0.000 0.819 105 A CB 0.979 20.062 19.000 0.138 0.000 1.080 105 A HN 0.346 nan 8.150 nan 0.000 0.476 106 P HA 0.043 nan 4.420 nan 0.000 0.231 106 P C -1.703 175.668 177.300 0.119 0.000 1.168 106 P CA 0.639 63.734 63.100 -0.008 0.000 0.779 106 P CB -0.323 30.932 31.700 -0.741 0.000 0.844 107 P HA -0.194 nan 4.420 nan 0.000 0.216 107 P C 1.723 179.154 177.300 0.219 0.000 1.153 107 P CA 1.129 64.304 63.100 0.126 0.000 0.858 107 P CB -0.574 31.171 31.700 0.075 0.000 0.789 108 Y N -0.695 119.666 120.300 0.102 0.000 2.070 108 Y HA -0.227 4.213 4.550 -0.184 0.000 0.280 108 Y C 1.994 177.927 175.900 0.056 0.000 1.148 108 Y CA 1.724 59.835 58.100 0.020 0.000 1.125 108 Y CB -1.058 37.337 38.460 -0.109 0.000 0.975 108 Y HN -0.165 nan 8.280 nan 0.000 0.492 109 F N 0.035 120.144 119.950 0.265 0.000 2.456 109 F HA -0.095 4.334 4.527 -0.163 0.000 0.298 109 F C 2.347 178.237 175.800 0.150 0.000 1.104 109 F CA 0.810 58.871 58.000 0.101 0.000 1.435 109 F CB -0.475 38.620 39.000 0.158 0.000 1.078 109 F HN 0.117 nan 8.300 nan 0.000 0.546 110 Q N -0.673 119.372 119.800 0.409 0.000 2.119 110 Q HA -0.199 4.036 4.340 -0.175 0.000 0.201 110 Q C 2.264 178.366 176.000 0.170 0.000 0.972 110 Q CA 1.259 57.229 55.803 0.279 0.000 0.847 110 Q CB -0.822 28.023 28.738 0.178 0.000 0.903 110 Q HN 0.460 nan 8.270 nan 0.000 0.433 111 F N 1.865 121.824 119.950 0.014 0.000 2.102 111 F HA -0.150 4.375 4.527 -0.004 0.000 0.298 111 F C 2.050 177.808 175.800 -0.070 0.000 1.105 111 F CA 1.435 59.405 58.000 -0.049 0.000 1.239 111 F CB -0.120 38.818 39.000 -0.103 0.000 0.991 111 F HN -0.060 nan 8.300 nan 0.000 0.474 112 R N -0.018 120.313 120.500 -0.282 0.000 2.293 112 R HA -0.115 4.120 4.340 -0.175 0.000 0.219 112 R C 2.300 178.463 176.300 -0.228 0.000 1.091 112 R CA 0.963 56.851 56.100 -0.352 0.000 1.004 112 R CB -0.465 29.741 30.300 -0.156 0.000 0.865 112 R HN 0.356 nan 8.270 nan 0.000 0.469 113 R N 1.086 121.511 120.500 -0.124 0.000 2.153 113 R HA 0.001 4.236 4.340 -0.175 0.000 0.218 113 R C 1.942 178.169 176.300 -0.122 0.000 1.072 113 R CA 0.653 56.706 56.100 -0.080 0.000 0.990 113 R CB 0.027 30.335 30.300 0.014 0.000 0.889 113 R HN 0.176 nan 8.270 nan 0.000 0.452 114 L N 0.363 121.474 121.223 -0.187 0.000 2.072 114 L HA -0.109 4.126 4.340 -0.175 0.000 0.205 114 L C 1.952 178.689 176.870 -0.222 0.000 1.079 114 L CA 0.926 55.657 54.840 -0.181 0.000 0.752 114 L CB -0.227 41.715 42.059 -0.195 0.000 0.906 114 L HN 0.214 nan 8.230 nan 0.000 0.436 115 L N 0.242 121.257 121.223 -0.347 0.000 2.622 115 L HA 0.048 4.283 4.340 -0.175 0.000 0.233 115 L C 1.344 178.109 176.870 -0.175 0.000 1.156 115 L CA 0.422 55.092 54.840 -0.283 0.000 0.866 115 L CB -0.813 41.019 42.059 -0.378 0.000 0.980 115 L HN 0.508 nan 8.230 nan 0.000 0.448 116 G N 0.599 109.308 108.800 -0.151 0.000 2.249 116 G HA2 -0.346 3.509 3.960 -0.175 0.000 0.273 116 G HA3 -0.346 3.509 3.960 -0.175 0.000 0.273 116 G C 0.703 175.544 174.900 -0.099 0.000 1.036 116 G CA 0.738 45.774 45.100 -0.106 0.000 0.824 116 G HN 0.464 nan 8.290 nan 0.000 0.504 117 T N -4.767 109.720 114.554 -0.112 0.000 3.058 117 T HA 0.630 4.875 4.350 -0.175 0.000 0.278 117 T C 2.283 176.927 174.700 -0.094 0.000 0.974 117 T CA 1.311 63.358 62.100 -0.090 0.000 0.893 117 T CB 0.324 69.147 68.868 -0.074 0.000 1.138 117 T HN 1.325 nan 8.240 nan 0.000 0.529 118 A N 2.719 125.473 122.820 -0.110 0.000 1.870 118 A HA -0.261 3.954 4.320 -0.175 0.000 0.219 118 A C 2.245 179.640 177.584 -0.315 0.000 1.224 118 A CA 2.267 54.214 52.037 -0.149 0.000 0.650 118 A CB -1.098 17.809 19.000 -0.156 0.000 0.836 118 A HN 0.608 nan 8.150 nan 0.000 0.454 119 E N -0.855 119.170 120.200 -0.292 0.000 2.097 119 E HA -0.251 3.994 4.350 -0.175 0.000 0.196 119 E C 1.513 177.987 176.600 -0.210 0.000 1.000 119 E CA 1.500 57.715 56.400 -0.310 0.000 0.804 119 E CB -0.214 29.361 29.700 -0.209 0.000 0.740 119 E HN 0.622 nan 8.360 nan 0.000 0.454 120 D N 0.229 120.555 120.400 -0.123 0.000 2.183 120 D HA -0.120 4.415 4.640 -0.175 0.000 0.203 120 D C 1.444 177.741 176.300 -0.006 0.000 0.969 120 D CA 0.725 54.712 54.000 -0.022 0.000 0.842 120 D CB 0.002 40.791 40.800 -0.018 0.000 0.957 120 D HN 0.207 nan 8.370 nan 0.000 0.484 121 D N 0.551 120.909 120.400 -0.071 0.000 2.149 121 D HA -0.050 4.485 4.640 -0.175 0.000 0.201 121 D C 2.321 178.534 176.300 -0.145 0.000 0.972 121 D CA 0.316 54.303 54.000 -0.023 0.000 0.835 121 D CB 0.020 40.880 40.800 0.101 0.000 0.966 121 D HN 0.304 nan 8.370 nan 0.000 0.476 122 I N 0.261 120.567 120.570 -0.440 0.000 2.202 122 I HA -0.284 3.781 4.170 -0.175 0.000 0.242 122 I C 2.445 178.123 176.117 -0.732 0.000 1.091 122 I CA 0.872 61.673 61.300 -0.831 0.000 1.368 122 I CB -0.300 36.941 38.000 -1.266 0.000 1.058 122 I HN -0.018 nan 8.210 nan 0.000 0.410 123 Y N 1.964 121.981 120.300 -0.471 0.000 2.181 123 Y HA -0.335 4.109 4.550 -0.177 0.000 0.288 123 Y C 2.139 177.990 175.900 -0.082 0.000 1.146 123 Y CA 2.080 60.062 58.100 -0.197 0.000 1.164 123 Y CB -0.483 37.918 38.460 -0.098 0.000 0.982 123 Y HN 0.244 nan 8.280 nan 0.000 0.515 124 D N -0.065 120.190 120.400 -0.242 0.000 2.144 124 D HA -0.261 4.274 4.640 -0.175 0.000 0.199 124 D C 2.344 178.534 176.300 -0.182 0.000 0.984 124 D CA 1.804 55.672 54.000 -0.221 0.000 0.834 124 D CB -0.370 40.410 40.800 -0.034 0.000 0.955 124 D HN 0.539 nan 8.370 nan 0.000 0.465 125 M N -0.987 118.520 119.600 -0.155 0.000 2.099 125 M HA -0.132 4.243 4.480 -0.175 0.000 0.262 125 M C 1.482 177.815 176.300 0.054 0.000 1.067 125 M CA 1.196 56.473 55.300 -0.038 0.000 1.124 125 M CB -0.179 32.414 32.600 -0.011 0.000 1.353 125 M HN -0.053 nan 8.290 nan 0.000 0.410 126 F N 0.832 120.737 119.950 -0.074 0.000 2.095 126 F HA -0.267 4.157 4.527 -0.171 0.000 0.298 126 F C 2.414 178.140 175.800 -0.124 0.000 1.104 126 F CA 1.329 59.289 58.000 -0.067 0.000 1.232 126 F CB -1.287 37.674 39.000 -0.065 0.000 0.987 126 F HN 0.197 nan 8.300 nan 0.000 0.475 127 M N -0.036 119.516 119.600 -0.081 0.000 2.080 127 M HA -0.179 4.196 4.480 -0.175 0.000 0.260 127 M C 2.539 178.811 176.300 -0.047 0.000 1.068 127 M CA 1.852 57.063 55.300 -0.148 0.000 1.109 127 M CB -1.812 30.570 32.600 -0.364 0.000 1.342 127 M HN 0.173 nan 8.290 nan 0.000 0.405 128 A N 0.077 122.876 122.820 -0.035 0.000 1.902 128 A HA -0.178 4.037 4.320 -0.175 0.000 0.217 128 A C 2.050 179.657 177.584 0.038 0.000 1.181 128 A CA 1.772 53.813 52.037 0.007 0.000 0.623 128 A CB -0.705 18.305 19.000 0.017 0.000 0.818 128 A HN 0.623 nan 8.150 nan 0.000 0.443 129 E N -0.416 119.827 120.200 0.072 0.000 2.216 129 E HA -0.016 4.229 4.350 -0.175 0.000 0.192 129 E C 1.793 178.430 176.600 0.062 0.000 0.988 129 E CA 0.656 57.105 56.400 0.082 0.000 0.834 129 E CB -0.172 29.605 29.700 0.129 0.000 0.772 129 E HN 0.616 nan 8.360 nan 0.000 0.479 130 L N 0.429 121.685 121.223 0.055 0.000 2.270 130 L HA -0.045 4.190 4.340 -0.175 0.000 0.210 130 L C 2.480 179.367 176.870 0.028 0.000 1.104 130 L CA 1.388 56.250 54.840 0.036 0.000 0.804 130 L CB -0.022 42.053 42.059 0.027 0.000 0.937 130 L HN 0.241 nan 8.230 nan 0.000 0.450 131 T N -5.771 108.797 114.554 0.023 0.000 2.959 131 T HA 0.164 4.409 4.350 -0.175 0.000 0.254 131 T C 1.282 175.994 174.700 0.019 0.000 1.003 131 T CA -0.171 61.941 62.100 0.020 0.000 0.950 131 T CB 0.472 69.351 68.868 0.017 0.000 1.090 131 T HN 0.223 nan 8.240 nan 0.000 0.503 132 E N 0.756 120.969 120.200 0.021 0.000 2.279 132 E HA 0.544 4.789 4.350 -0.175 0.000 0.199 132 E C 0.888 177.501 176.600 0.022 0.000 0.893 132 E CA 0.080 56.493 56.400 0.020 0.000 0.978 132 E CB 1.013 30.725 29.700 0.020 0.000 0.964 132 E HN 0.564 nan 8.360 nan 0.000 0.486 133 G N 0.915 109.733 108.800 0.029 0.000 2.350 133 G HA2 0.175 4.030 3.960 -0.175 0.000 0.305 133 G HA3 0.175 4.030 3.960 -0.175 0.000 0.305 133 G C -1.568 173.356 174.900 0.039 0.000 1.479 133 G CA -1.081 44.036 45.100 0.030 0.000 0.949 133 G HN 0.031 nan 8.290 nan 0.000 0.651 134 I N 2.106 122.700 120.570 0.040 0.000 2.312 134 I HA 0.477 4.542 4.170 -0.175 0.000 0.291 134 I C 1.273 177.414 176.117 0.039 0.000 1.031 134 I CA 0.768 62.097 61.300 0.048 0.000 1.293 134 I CB 0.788 38.817 38.000 0.050 0.000 1.403 134 I HN 1.740 nan 8.210 nan 0.000 0.484 135 A N 5.957 128.802 122.820 0.041 0.000 5.382 135 A HA -0.271 3.944 4.320 -0.175 0.000 0.307 135 A C 0.658 178.258 177.584 0.027 0.000 1.937 135 A CA 1.556 53.613 52.037 0.032 0.000 0.715 135 A CB -1.075 17.940 19.000 0.026 0.000 1.293 135 A HN 0.742 nan 8.150 nan 0.000 0.374 136 D N -0.705 119.709 120.400 0.022 0.000 2.559 136 D HA 0.323 4.858 4.640 -0.175 0.000 0.234 136 D C 0.893 177.204 176.300 0.019 0.000 1.226 136 D CA 0.804 54.816 54.000 0.020 0.000 0.830 136 D CB 0.343 41.153 40.800 0.017 0.000 1.028 136 D HN 0.571 nan 8.370 nan 0.000 0.492 137 T N -0.865 113.701 114.554 0.020 0.000 3.054 137 T HA 0.158 4.403 4.350 -0.175 0.000 0.259 137 T C 1.640 176.348 174.700 0.014 0.000 1.092 137 T CA 1.350 63.462 62.100 0.018 0.000 1.121 137 T CB 0.033 68.915 68.868 0.022 0.000 0.912 137 T HN 0.385 nan 8.240 nan 0.000 0.489 138 G N 1.007 109.816 108.800 0.015 0.000 2.184 138 G HA2 -0.220 3.635 3.960 -0.175 0.000 0.264 138 G HA3 -0.220 3.635 3.960 -0.175 0.000 0.264 138 G C 0.149 175.054 174.900 0.010 0.000 0.975 138 G CA 0.371 45.478 45.100 0.011 0.000 0.642 138 G HN 0.606 nan 8.290 nan 0.000 0.536 139 I N 0.881 121.459 120.570 0.012 0.000 2.353 139 I HA 0.370 4.435 4.170 -0.175 0.000 0.293 139 I C 0.551 176.679 176.117 0.018 0.000 0.992 139 I CA -0.516 60.790 61.300 0.010 0.000 1.268 139 I CB 1.305 39.310 38.000 0.009 0.000 1.387 139 I HN -0.042 nan 8.210 nan 0.000 0.478 140 K N 4.512 124.921 120.400 0.015 0.000 2.118 140 K HA 0.718 4.933 4.320 -0.175 0.000 0.254 140 K C -0.359 176.256 176.600 0.024 0.000 0.961 140 K CA -0.701 55.599 56.287 0.023 0.000 0.876 140 K CB 1.747 34.259 32.500 0.019 0.000 1.077 140 K HN 0.670 nan 8.250 nan 0.000 0.440 141 A N 0.694 123.536 122.820 0.036 0.000 2.340 141 A HA 0.429 4.644 4.320 -0.175 0.000 0.268 141 A C 0.947 178.552 177.584 0.035 0.000 1.100 141 A CA -0.086 51.974 52.037 0.038 0.000 0.803 141 A CB 0.590 19.621 19.000 0.052 0.000 1.043 141 A HN 0.912 nan 8.150 nan 0.000 0.488 142 G N -0.088 108.737 108.800 0.042 0.000 2.762 142 G HA2 0.396 4.251 3.960 -0.175 0.000 0.209 142 G HA3 0.396 4.251 3.960 -0.175 0.000 0.209 142 G C 0.395 175.369 174.900 0.124 0.000 1.134 142 G CA 0.996 46.141 45.100 0.074 0.000 0.781 142 G HN 1.678 nan 8.290 nan 0.000 0.528 143 V N -1.903 118.055 119.914 0.074 0.000 3.078 143 V HA 0.744 4.759 4.120 -0.175 0.000 0.311 143 V C -0.439 175.616 176.094 -0.066 0.000 1.138 143 V CA -1.535 60.781 62.300 0.028 0.000 1.007 143 V CB 2.020 33.871 31.823 0.048 0.000 1.045 143 V HN 0.013 nan 8.190 nan 0.000 0.432 147 A N 0.899 123.815 122.820 0.160 0.000 2.574 147 A HA 0.900 5.115 4.320 -0.175 0.000 0.297 147 A C -0.965 176.827 177.584 0.347 0.000 1.062 147 A CA -0.073 52.102 52.037 0.230 0.000 0.686 147 A CB 2.098 21.116 19.000 0.030 0.000 1.285 147 A HN 0.709 nan 8.150 nan 0.000 0.403 148 S N 0.410 116.275 115.700 0.275 0.000 2.671 148 S HA 0.882 5.247 4.470 -0.175 0.000 0.299 148 S C 0.075 174.728 174.600 0.087 0.000 1.116 148 S CA -0.390 57.922 58.200 0.187 0.000 0.912 148 S CB 1.567 64.826 63.200 0.097 0.000 1.130 148 S HN 0.901 nan 8.310 nan 0.000 0.501 149 S N 0.320 116.089 115.700 0.115 0.000 2.694 149 S HA 0.427 4.792 4.470 -0.175 0.000 0.278 149 S C -0.101 174.511 174.600 0.020 0.000 1.152 149 S CA -0.874 57.405 58.200 0.132 0.000 1.010 149 S CB 0.241 63.565 63.200 0.207 0.000 1.104 149 S HN 0.789 nan 8.310 nan 0.000 0.547 150 K N 0.369 120.785 120.400 0.027 0.000 2.383 150 K HA 0.332 4.547 4.320 -0.175 0.000 0.286 150 K C 1.046 177.639 176.600 -0.010 0.000 1.051 150 K CA 0.725 57.005 56.287 -0.011 0.000 0.974 150 K CB -0.428 32.069 32.500 -0.006 0.000 0.968 150 K HN 0.828 nan 8.250 nan 0.000 0.475 151 G N 3.760 112.545 108.800 -0.025 0.000 2.189 151 G HA2 -0.316 3.539 3.960 -0.175 0.000 0.267 151 G HA3 -0.316 3.539 3.960 -0.175 0.000 0.267 151 G C -0.160 174.724 174.900 -0.025 0.000 0.975 151 G CA 0.671 45.757 45.100 -0.024 0.000 0.644 151 G HN 0.660 nan 8.290 nan 0.000 0.537 152 R N -1.316 119.167 120.500 -0.028 0.000 2.690 152 R HA 0.514 4.749 4.340 -0.175 0.000 0.269 152 R C -1.019 175.237 176.300 -0.074 0.000 1.037 152 R CA -0.986 55.083 56.100 -0.051 0.000 0.877 152 R CB 1.081 31.359 30.300 -0.037 0.000 1.255 152 R HN 0.121 nan 8.270 nan 0.000 0.467 153 I N 2.262 122.739 120.570 -0.155 0.000 2.388 153 I HA 0.146 4.211 4.170 -0.175 0.000 0.281 153 I C 0.919 176.919 176.117 -0.194 0.000 1.046 153 I CA -0.558 60.593 61.300 -0.247 0.000 1.187 153 I CB 1.409 39.083 38.000 -0.543 0.000 1.351 153 I HN 0.695 nan 8.210 nan 0.000 0.472 154 T N 0.672 115.191 114.554 -0.058 0.000 2.791 154 T HA -0.027 4.218 4.350 -0.175 0.000 0.323 154 T C 1.057 175.750 174.700 -0.012 0.000 1.082 154 T CA -0.062 62.039 62.100 0.002 0.000 1.084 154 T CB 1.323 70.253 68.868 0.104 0.000 0.992 154 T HN 0.547 nan 8.240 nan 0.000 0.547 155 E N 0.014 120.229 120.200 0.023 0.000 2.153 155 E HA -0.073 4.172 4.350 -0.175 0.000 0.194 155 E C 1.573 178.230 176.600 0.095 0.000 0.988 155 E CA 1.237 57.650 56.400 0.021 0.000 0.811 155 E CB -0.618 29.102 29.700 0.033 0.000 0.746 155 E HN 0.824 nan 8.360 nan 0.000 0.466 156 Y N 1.267 121.600 120.300 0.055 0.000 2.163 156 Y HA -0.146 4.297 4.550 -0.178 0.000 0.288 156 Y C 1.699 177.760 175.900 0.269 0.000 1.136 156 Y CA 2.117 60.302 58.100 0.142 0.000 1.147 156 Y CB -0.068 38.486 38.460 0.155 0.000 0.987 156 Y HN 0.064 nan 8.280 nan 0.000 0.509 157 E N 0.257 120.598 120.200 0.235 0.000 2.150 157 E HA -0.179 4.066 4.350 -0.175 0.000 0.193 157 E C 2.006 178.758 176.600 0.255 0.000 0.985 157 E CA 1.194 57.745 56.400 0.251 0.000 0.814 157 E CB -0.139 29.693 29.700 0.220 0.000 0.752 157 E HN 0.503 nan 8.360 nan 0.000 0.466 158 K N 0.470 120.867 120.400 -0.005 0.000 2.147 158 K HA -0.087 4.128 4.320 -0.175 0.000 0.205 158 K C 2.124 178.785 176.600 0.101 0.000 1.049 158 K CA 1.100 57.350 56.287 -0.062 0.000 0.936 158 K CB -0.124 32.232 32.500 -0.239 0.000 0.722 158 K HN 0.207 nan 8.250 nan 0.000 0.446 159 M N -0.287 119.299 119.600 -0.024 0.000 2.159 159 M HA -0.142 4.233 4.480 -0.175 0.000 0.263 159 M C 1.797 177.952 176.300 -0.242 0.000 1.063 159 M CA 1.722 56.900 55.300 -0.204 0.000 1.110 159 M CB -0.430 31.907 32.600 -0.438 0.000 1.374 159 M HN 0.025 nan 8.290 nan 0.000 0.411 160 F N -0.480 119.436 119.950 -0.058 0.000 2.186 160 F HA -0.118 4.302 4.527 -0.179 0.000 0.299 160 F C 1.999 177.926 175.800 0.212 0.000 1.090 160 F CA 1.241 59.267 58.000 0.043 0.000 1.307 160 F CB -0.598 38.431 39.000 0.049 0.000 1.019 160 F HN -0.059 nan 8.300 nan 0.000 0.489 161 F N 0.494 120.577 119.950 0.223 0.000 2.102 161 F HA -0.146 4.275 4.527 -0.177 0.000 0.298 161 F C 2.452 178.308 175.800 0.094 0.000 1.105 161 F CA 1.350 59.467 58.000 0.194 0.000 1.239 161 F CB -0.826 38.332 39.000 0.262 0.000 0.991 161 F HN -0.208 nan 8.300 nan 0.000 0.474 162 R N -0.091 120.519 120.500 0.185 0.000 2.073 162 R HA -0.141 4.094 4.340 -0.175 0.000 0.234 162 R C 2.396 178.708 176.300 0.021 0.000 1.134 162 R CA 1.327 57.380 56.100 -0.078 0.000 0.952 162 R CB -0.927 29.276 30.300 -0.162 0.000 0.850 162 R HN 0.288 nan 8.270 nan 0.000 0.433 163 A N 1.212 124.078 122.820 0.077 0.000 1.972 163 A HA -0.090 4.125 4.320 -0.175 0.000 0.219 163 A C 2.351 180.178 177.584 0.406 0.000 1.169 163 A CA 1.609 53.763 52.037 0.194 0.000 0.635 163 A CB -0.499 18.522 19.000 0.034 0.000 0.810 163 A HN 0.408 nan 8.150 nan 0.000 0.446 164 A N 0.010 123.043 122.820 0.355 0.000 1.855 164 A HA 0.176 4.391 4.320 -0.175 0.000 0.215 164 A C 2.538 180.168 177.584 0.078 0.000 1.191 164 A CA 2.059 54.176 52.037 0.132 0.000 0.613 164 A CB -1.147 17.819 19.000 -0.057 0.000 0.829 164 A HN 1.078 nan 8.150 nan 0.000 0.442 165 A N -0.175 122.690 122.820 0.075 0.000 1.908 165 A HA -0.225 3.990 4.320 -0.175 0.000 0.218 165 A C 2.256 179.885 177.584 0.076 0.000 1.181 165 A CA 2.065 54.139 52.037 0.061 0.000 0.627 165 A CB -0.513 18.528 19.000 0.068 0.000 0.818 165 A HN 0.593 nan 8.150 nan 0.000 0.445 166 R N -0.481 120.075 120.500 0.093 0.000 2.075 166 R HA -0.024 4.211 4.340 -0.175 0.000 0.232 166 R C 2.212 178.652 176.300 0.233 0.000 1.126 166 R CA 1.444 57.587 56.100 0.072 0.000 0.963 166 R CB -0.415 29.831 30.300 -0.091 0.000 0.858 166 R HN 0.407 nan 8.270 nan 0.000 0.435 167 A N 0.415 123.456 122.820 0.368 0.000 1.969 167 A HA -0.189 4.026 4.320 -0.175 0.000 0.218 167 A C 2.056 179.732 177.584 0.152 0.000 1.169 167 A CA 1.345 53.588 52.037 0.342 0.000 0.635 167 A CB -0.465 18.697 19.000 0.269 0.000 0.810 167 A HN 0.576 nan 8.150 nan 0.000 0.445 168 Q N -0.117 119.737 119.800 0.090 0.000 2.083 168 Q HA -0.156 4.079 4.340 -0.175 0.000 0.198 168 Q C 1.882 177.915 176.000 0.055 0.000 0.969 168 Q CA 1.589 57.418 55.803 0.042 0.000 0.838 168 Q CB -0.112 28.632 28.738 0.011 0.000 0.900 168 Q HN 0.661 nan 8.270 nan 0.000 0.436 169 K N 0.231 120.669 120.400 0.064 0.000 2.074 169 K HA -0.181 4.034 4.320 -0.175 0.000 0.209 169 K C 2.082 178.720 176.600 0.064 0.000 1.048 169 K CA 1.477 57.795 56.287 0.053 0.000 0.926 169 K CB -0.015 32.510 32.500 0.042 0.000 0.713 169 K HN 0.190 nan 8.250 nan 0.000 0.444 170 E N -0.238 120.021 120.200 0.098 0.000 2.152 170 E HA -0.104 4.141 4.350 -0.175 0.000 0.192 170 E C 1.923 178.572 176.600 0.082 0.000 0.983 170 E CA 1.705 58.169 56.400 0.106 0.000 0.818 170 E CB 0.182 29.990 29.700 0.179 0.000 0.758 170 E HN 0.528 nan 8.360 nan 0.000 0.467 171 T N -4.754 109.844 114.554 0.073 0.000 2.955 171 T HA 0.303 4.548 4.350 -0.175 0.000 0.251 171 T C 1.388 176.116 174.700 0.046 0.000 1.002 171 T CA 0.615 62.748 62.100 0.055 0.000 0.970 171 T CB 0.799 69.696 68.868 0.048 0.000 1.091 171 T HN 0.159 nan 8.240 nan 0.000 0.495 172 G N 1.843 110.668 108.800 0.041 0.000 2.176 172 G HA2 0.031 3.886 3.960 -0.175 0.000 0.252 172 G HA3 0.031 3.886 3.960 -0.175 0.000 0.252 172 G C 0.231 175.148 174.900 0.029 0.000 1.024 172 G CA -0.056 45.065 45.100 0.034 0.000 0.755 172 G HN 1.182 nan 8.290 nan 0.000 0.507 173 A N -0.624 122.207 122.820 0.018 0.000 2.371 173 A HA 0.729 4.944 4.320 -0.175 0.000 0.257 173 A C 0.806 178.370 177.584 -0.034 0.000 1.089 173 A CA 0.094 52.135 52.037 0.007 0.000 0.794 173 A CB 1.002 19.995 19.000 -0.011 0.000 1.029 173 A HN 1.189 nan 8.150 nan 0.000 0.488 174 V N 2.822 122.705 119.914 -0.051 0.000 2.686 174 V HA 0.176 4.191 4.120 -0.175 0.000 0.295 174 V C 0.253 176.270 176.094 -0.127 0.000 1.055 174 V CA 0.323 62.537 62.300 -0.144 0.000 1.050 174 V CB 0.819 32.431 31.823 -0.352 0.000 0.984 174 V HN 0.640 nan 8.190 nan 0.000 0.482 175 I N 5.398 125.888 120.570 -0.132 0.000 2.378 175 I HA 0.490 4.555 4.170 -0.175 0.000 0.291 175 I C -0.439 175.609 176.117 -0.116 0.000 0.992 175 I CA -0.254 60.963 61.300 -0.138 0.000 1.154 175 I CB 1.566 39.484 38.000 -0.137 0.000 1.315 175 I HN 0.406 nan 8.210 nan 0.000 0.448 176 I N 5.134 125.642 120.570 -0.103 0.000 2.509 176 I HA 0.403 4.468 4.170 -0.175 0.000 0.293 176 I C 0.094 176.184 176.117 -0.045 0.000 1.020 176 I CA -0.425 60.839 61.300 -0.059 0.000 1.088 176 I CB 2.317 40.293 38.000 -0.040 0.000 1.267 176 I HN 0.559 nan 8.210 nan 0.000 0.430 177 T N 1.270 115.812 114.554 -0.021 0.000 2.930 177 T HA 0.490 4.735 4.350 -0.175 0.000 0.290 177 T C -0.950 173.743 174.700 -0.013 0.000 1.052 177 T CA -0.681 61.416 62.100 -0.005 0.000 1.017 177 T CB 1.839 70.704 68.868 -0.006 0.000 1.137 177 T HN 0.701 nan 8.240 nan 0.000 0.511 178 H N 0.543 119.549 119.070 -0.107 0.000 2.539 178 H HA 0.608 5.060 4.556 -0.173 0.000 0.332 178 H C -0.335 174.884 175.328 -0.182 0.000 1.031 178 H CA -0.565 55.308 56.048 -0.291 0.000 1.206 178 H CB 1.341 31.093 29.762 -0.016 0.000 1.446 178 H HN 0.965 nan 8.280 nan 0.000 0.496 179 T N 2.098 116.418 114.554 -0.390 0.000 2.888 179 T HA 0.243 4.488 4.350 -0.175 0.000 0.284 179 T C -0.149 174.353 174.700 -0.330 0.000 1.017 179 T CA -1.130 60.868 62.100 -0.170 0.000 1.022 179 T CB 1.881 70.701 68.868 -0.079 0.000 1.013 179 T HN 0.551 nan 8.240 nan 0.000 0.465 180 Q N 1.182 120.869 119.800 -0.188 0.000 2.340 180 Q HA 0.293 4.528 4.340 -0.175 0.000 0.259 180 Q C -0.383 175.530 176.000 -0.146 0.000 0.964 180 Q CA 0.116 55.798 55.803 -0.202 0.000 0.900 180 Q CB 0.217 28.823 28.738 -0.220 0.000 1.228 180 Q HN 0.851 nan 8.270 nan 0.000 0.449 181 E N 3.210 123.318 120.200 -0.153 0.000 2.230 181 E HA -0.269 3.976 4.350 -0.175 0.000 0.206 181 E C 0.323 176.822 176.600 -0.169 0.000 1.309 181 E CA 0.446 56.760 56.400 -0.144 0.000 0.697 181 E CB -1.640 27.993 29.700 -0.112 0.000 1.146 181 E HN 1.128 nan 8.360 nan 0.000 0.363 182 G N 0.445 109.135 108.800 -0.183 0.000 2.233 182 G HA2 -0.400 3.455 3.960 -0.175 0.000 0.270 182 G HA3 -0.400 3.455 3.960 -0.175 0.000 0.270 182 G C 0.340 175.054 174.900 -0.310 0.000 1.011 182 G CA 1.207 46.150 45.100 -0.263 0.000 0.762 182 G HN 0.856 nan 8.290 nan 0.000 0.511 183 T N -4.303 110.182 114.554 -0.115 0.000 2.932 183 T HA 0.645 4.890 4.350 -0.175 0.000 0.289 183 T C 0.944 175.700 174.700 0.093 0.000 1.039 183 T CA 0.166 62.254 62.100 -0.020 0.000 1.024 183 T CB 1.570 70.404 68.868 -0.056 0.000 1.090 183 T HN 0.972 nan 8.240 nan 0.000 0.496 184 M N -0.522 119.153 119.600 0.125 0.000 2.943 184 M HA -0.177 4.198 4.480 -0.175 0.000 0.198 184 M C 1.337 177.644 176.300 0.011 0.000 0.606 184 M CA 1.061 56.391 55.300 0.051 0.000 0.744 184 M CB -2.659 29.939 32.600 -0.003 0.000 2.671 184 M HN 1.045 nan 8.290 nan 0.000 0.342 185 G N 1.292 110.091 108.800 -0.002 0.000 2.511 185 G HA2 -0.158 3.697 3.960 -0.175 0.000 0.216 185 G HA3 -0.158 3.697 3.960 -0.175 0.000 0.216 185 G C -0.868 173.896 174.900 -0.226 0.000 1.218 185 G CA 1.450 46.434 45.100 -0.193 0.000 0.788 185 G HN 0.427 nan 8.290 nan 0.000 0.560 186 P HA -0.040 nan 4.420 nan 0.000 0.215 186 P C 1.518 178.673 177.300 -0.241 0.000 1.153 186 P CA 1.451 64.444 63.100 -0.178 0.000 0.853 186 P CB 0.022 31.690 31.700 -0.053 0.000 0.788 187 E N -0.486 119.638 120.200 -0.126 0.000 2.058 187 E HA -0.205 4.040 4.350 -0.175 0.000 0.194 187 E C 2.218 178.763 176.600 -0.092 0.000 0.997 187 E CA 1.272 57.613 56.400 -0.099 0.000 0.801 187 E CB -0.730 28.927 29.700 -0.072 0.000 0.746 187 E HN 0.358 nan 8.360 nan 0.000 0.450 188 Q N -0.286 119.482 119.800 -0.053 0.000 2.061 188 Q HA -0.168 4.067 4.340 -0.175 0.000 0.204 188 Q C 2.274 178.314 176.000 0.066 0.000 0.984 188 Q CA 1.440 57.307 55.803 0.107 0.000 0.846 188 Q CB -0.266 28.596 28.738 0.206 0.000 0.902 188 Q HN 0.319 nan 8.270 nan 0.000 0.421 189 A N 1.208 123.935 122.820 -0.155 0.000 1.883 189 A HA -0.180 4.035 4.320 -0.175 0.000 0.217 189 A C 2.324 179.650 177.584 -0.429 0.000 1.186 189 A CA 1.800 53.653 52.037 -0.306 0.000 0.624 189 A CB -0.934 17.771 19.000 -0.493 0.000 0.822 189 A HN 0.422 nan 8.150 nan 0.000 0.444 190 A N -1.539 120.878 122.820 -0.671 0.000 1.865 190 A HA -0.168 4.047 4.320 -0.175 0.000 0.217 190 A C 2.185 179.743 177.584 -0.043 0.000 1.191 190 A CA 1.833 53.645 52.037 -0.374 0.000 0.623 190 A CB -0.989 17.886 19.000 -0.209 0.000 0.826 190 A HN 0.687 nan 8.150 nan 0.000 0.444 191 Y N 0.385 120.647 120.300 -0.064 0.000 2.165 191 Y HA -0.182 4.263 4.550 -0.175 0.000 0.286 191 Y C 2.093 178.121 175.900 0.213 0.000 1.155 191 Y CA 1.910 60.059 58.100 0.081 0.000 1.164 191 Y CB -0.288 38.180 38.460 0.015 0.000 0.978 191 Y HN 0.229 nan 8.280 nan 0.000 0.513 192 L N -0.919 120.442 121.223 0.229 0.000 2.093 192 L HA -0.244 3.991 4.340 -0.175 0.000 0.208 192 L C 2.354 179.266 176.870 0.070 0.000 1.085 192 L CA 1.076 56.018 54.840 0.171 0.000 0.755 192 L CB -0.561 41.597 42.059 0.165 0.000 0.904 192 L HN 0.273 nan 8.230 nan 0.000 0.435 193 L N -0.424 120.815 121.223 0.027 0.000 2.072 193 L HA -0.189 4.046 4.340 -0.175 0.000 0.205 193 L C 2.512 179.368 176.870 -0.023 0.000 1.079 193 L CA 1.159 56.011 54.840 0.021 0.000 0.752 193 L CB -0.512 41.583 42.059 0.060 0.000 0.906 193 L HN 0.338 nan 8.230 nan 0.000 0.436 194 E N -0.310 119.845 120.200 -0.074 0.000 2.267 194 E HA -0.233 4.012 4.350 -0.175 0.000 0.197 194 E C 1.334 177.704 176.600 -0.383 0.000 0.998 194 E CA 1.004 57.281 56.400 -0.205 0.000 0.830 194 E CB 0.126 29.674 29.700 -0.252 0.000 0.751 194 E HN 0.552 nan 8.360 nan 0.000 0.491 195 H N -1.522 117.441 119.070 -0.179 0.000 2.505 195 H HA 0.202 4.654 4.556 -0.174 0.000 0.286 195 H C 0.923 176.201 175.328 -0.082 0.000 1.072 195 H CA 0.520 56.474 56.048 -0.157 0.000 1.141 195 H CB 1.213 30.849 29.762 -0.211 0.000 1.550 195 H HN 0.374 nan 8.280 nan 0.000 0.547 196 G N 1.035 109.835 108.800 -0.001 0.000 2.157 196 G HA2 -0.281 3.574 3.960 -0.175 0.000 0.248 196 G HA3 -0.281 3.574 3.960 -0.175 0.000 0.248 196 G C 0.626 175.541 174.900 0.025 0.000 0.979 196 G CA 0.177 45.282 45.100 0.008 0.000 0.650 196 G HN 0.643 nan 8.290 nan 0.000 0.529 197 A N -0.121 122.721 122.820 0.038 0.000 2.425 197 A HA 0.493 4.708 4.320 -0.175 0.000 0.242 197 A C 0.394 177.995 177.584 0.028 0.000 1.077 197 A CA 0.680 52.737 52.037 0.034 0.000 0.781 197 A CB 0.382 19.404 19.000 0.037 0.000 1.020 197 A HN 0.503 nan 8.150 nan 0.000 0.494 198 D N 1.775 122.189 120.400 0.024 0.000 2.347 198 D HA 0.271 4.806 4.640 -0.175 0.000 0.235 198 D C -1.309 175.009 176.300 0.031 0.000 1.149 198 D CA -2.051 51.965 54.000 0.026 0.000 0.850 198 D CB 1.101 41.916 40.800 0.025 0.000 1.061 198 D HN 0.180 nan 8.370 nan 0.000 0.487 199 P HA -0.197 nan 4.420 nan 0.000 0.218 199 P C 0.757 178.075 177.300 0.029 0.000 1.146 199 P CA 0.935 64.055 63.100 0.033 0.000 0.813 199 P CB 0.378 32.098 31.700 0.034 0.000 0.778 200 K N -0.061 120.360 120.400 0.035 0.000 2.486 200 K HA 0.005 4.220 4.320 -0.175 0.000 0.194 200 K C 1.332 178.036 176.600 0.173 0.000 1.033 200 K CA 0.650 56.986 56.287 0.082 0.000 1.004 200 K CB 0.046 32.582 32.500 0.060 0.000 0.798 200 K HN 0.316 nan 8.250 nan 0.000 0.495 201 K N 0.293 120.744 120.400 0.086 0.000 2.478 201 K HA 0.313 4.528 4.320 -0.175 0.000 0.205 201 K C -0.181 176.414 176.600 -0.008 0.000 1.033 201 K CA -0.060 56.234 56.287 0.012 0.000 1.091 201 K CB 0.780 33.271 32.500 -0.015 0.000 0.844 201 K HN -0.051 nan 8.250 nan 0.000 0.507 202 I N 1.130 121.741 120.570 0.070 0.000 2.465 202 I HA 0.267 4.332 4.170 -0.175 0.000 0.291 202 I C -0.758 175.422 176.117 0.104 0.000 1.014 202 I CA -1.251 60.073 61.300 0.041 0.000 1.093 202 I CB 2.267 40.286 38.000 0.032 0.000 1.267 202 I HN -0.307 nan 8.210 nan 0.000 0.431 203 V N 6.672 126.606 119.914 0.032 0.000 2.376 203 V HA 0.361 4.376 4.120 -0.175 0.000 0.287 203 V C -0.005 176.106 176.094 0.029 0.000 1.015 203 V CA -0.601 61.733 62.300 0.056 0.000 0.834 203 V CB 1.525 33.341 31.823 -0.012 0.000 1.001 203 V HN 0.412 nan 8.190 nan 0.000 0.428 204 I N 4.619 125.212 120.570 0.037 0.000 2.379 204 I HA 0.379 4.444 4.170 -0.175 0.000 0.290 204 I C 1.106 177.215 176.117 -0.013 0.000 1.063 204 I CA 0.559 61.858 61.300 -0.001 0.000 1.351 204 I CB 0.828 38.813 38.000 -0.024 0.000 1.410 204 I HN 0.665 nan 8.210 nan 0.000 0.505 205 G N 4.461 113.225 108.800 -0.060 0.000 2.522 205 G HA2 0.337 4.192 3.960 -0.175 0.000 0.304 205 G HA3 0.337 4.192 3.960 -0.175 0.000 0.304 205 G C 0.134 174.936 174.900 -0.163 0.000 1.210 205 G CA -0.250 44.788 45.100 -0.103 0.000 0.960 205 G HN 0.784 nan 8.290 nan 0.000 0.497 206 H N -1.095 117.887 119.070 -0.146 0.000 2.822 206 H HA -0.134 4.317 4.556 -0.175 0.000 0.295 206 H C 1.861 177.038 175.328 -0.252 0.000 1.151 206 H CA 0.668 56.571 56.048 -0.241 0.000 1.151 206 H CB -1.445 28.128 29.762 -0.314 0.000 1.343 206 H HN 0.325 nan 8.280 nan 0.000 0.382 207 M N -0.532 118.976 119.600 -0.153 0.000 2.213 207 M HA -0.116 4.259 4.480 -0.175 0.000 0.263 207 M C 2.648 178.738 176.300 -0.349 0.000 1.062 207 M CA 1.697 56.874 55.300 -0.205 0.000 1.105 207 M CB -1.141 31.343 32.600 -0.192 0.000 1.385 207 M HN 0.704 nan 8.290 nan 0.000 0.417 208 C N -1.119 117.769 119.300 -0.686 0.000 2.421 208 C HA 0.057 4.412 4.460 -0.175 0.000 0.296 208 C C 2.461 177.263 174.990 -0.314 0.000 1.470 208 C CA 0.329 58.919 59.018 -0.712 0.000 1.779 208 C CB -2.420 24.927 27.740 -0.655 0.000 1.715 208 C HN 0.586 nan 8.230 nan 0.000 0.564 209 G N 0.540 109.193 108.800 -0.245 0.000 2.484 209 G HA2 -0.053 3.802 3.960 -0.175 0.000 0.218 209 G HA3 -0.053 3.802 3.960 -0.175 0.000 0.218 209 G C 0.629 175.415 174.900 -0.191 0.000 1.130 209 G CA 0.311 45.290 45.100 -0.201 0.000 0.784 209 G HN 0.640 nan 8.290 nan 0.000 0.543 210 N N -0.343 118.248 118.700 -0.181 0.000 2.399 210 N HA 0.233 4.868 4.740 -0.175 0.000 0.295 210 N C -0.365 175.171 175.510 0.044 0.000 1.048 210 N CA -0.179 52.724 53.050 -0.244 0.000 0.886 210 N CB 1.795 39.847 38.487 -0.726 0.000 1.185 210 N HN -0.132 nan 8.380 nan 0.000 0.487 211 T N 0.966 115.533 114.554 0.021 0.000 3.174 211 T HA 0.077 4.322 4.350 -0.175 0.000 0.269 211 T C -0.690 174.084 174.700 0.124 0.000 1.017 211 T CA -0.218 61.933 62.100 0.085 0.000 0.899 211 T CB -0.394 68.481 68.868 0.012 0.000 1.077 211 T HN 0.536 nan 8.240 nan 0.000 0.552 212 D N 1.883 122.393 120.400 0.183 0.000 2.454 212 D HA 0.320 4.855 4.640 -0.175 0.000 0.225 212 D C -1.145 175.373 176.300 0.363 0.000 1.081 212 D CA -2.420 51.684 54.000 0.175 0.000 0.864 212 D CB 1.760 42.606 40.800 0.078 0.000 1.040 212 D HN 0.028 nan 8.370 nan 0.000 0.517 213 P HA -0.191 nan 4.420 nan 0.000 0.218 213 P C 0.542 178.008 177.300 0.276 0.000 1.146 213 P CA 0.931 64.213 63.100 0.303 0.000 0.820 213 P CB 0.469 32.239 31.700 0.117 0.000 0.778 214 D N -1.578 118.944 120.400 0.204 0.000 2.219 214 D HA -0.157 4.378 4.640 -0.175 0.000 0.205 214 D C 1.883 178.266 176.300 0.139 0.000 0.970 214 D CA 0.804 54.888 54.000 0.139 0.000 0.851 214 D CB -0.519 40.343 40.800 0.104 0.000 0.943 214 D HN 0.263 nan 8.370 nan 0.000 0.488 215 Y N 1.187 121.499 120.300 0.020 0.000 2.220 215 Y HA -0.192 4.253 4.550 -0.176 0.000 0.291 215 Y C 2.119 177.909 175.900 -0.184 0.000 1.129 215 Y CA 1.744 59.780 58.100 -0.107 0.000 1.161 215 Y CB -0.341 37.999 38.460 -0.199 0.000 0.997 215 Y HN 0.019 nan 8.280 nan 0.000 0.522 216 H N -0.367 118.716 119.070 0.022 0.000 2.321 216 H HA -0.045 4.406 4.556 -0.175 0.000 0.300 216 H C 2.300 177.516 175.328 -0.187 0.000 1.087 216 H CA 2.011 58.001 56.048 -0.098 0.000 1.319 216 H CB -0.220 29.557 29.762 0.025 0.000 1.379 216 H HN 0.209 nan 8.280 nan 0.000 0.501 217 R N 0.579 121.060 120.500 -0.033 0.000 2.096 217 R HA -0.137 4.098 4.340 -0.175 0.000 0.235 217 R C 2.221 178.458 176.300 -0.107 0.000 1.127 217 R CA 1.322 57.342 56.100 -0.132 0.000 0.968 217 R CB -0.152 30.138 30.300 -0.016 0.000 0.861 217 R HN 0.282 nan 8.270 nan 0.000 0.440 218 K N 0.171 120.522 120.400 -0.082 0.000 2.147 218 K HA -0.108 4.107 4.320 -0.175 0.000 0.205 218 K C 1.665 178.241 176.600 -0.040 0.000 1.049 218 K CA 1.704 57.950 56.287 -0.068 0.000 0.936 218 K CB 0.136 32.603 32.500 -0.055 0.000 0.722 218 K HN 0.082 nan 8.250 nan 0.000 0.446 219 T N 1.049 115.526 114.554 -0.129 0.000 2.894 219 T HA 0.005 4.250 4.350 -0.175 0.000 0.258 219 T C 1.683 176.400 174.700 0.028 0.000 1.043 219 T CA 0.749 62.817 62.100 -0.052 0.000 1.141 219 T CB -0.052 68.653 68.868 -0.271 0.000 0.873 219 T HN 0.117 nan 8.240 nan 0.000 0.449 220 L N 1.123 122.290 121.223 -0.093 0.000 2.187 220 L HA -0.083 4.152 4.340 -0.175 0.000 0.213 220 L C 2.894 179.737 176.870 -0.045 0.000 1.100 220 L CA 0.895 55.666 54.840 -0.115 0.000 0.765 220 L CB -0.572 41.263 42.059 -0.374 0.000 0.904 220 L HN 0.251 nan 8.230 nan 0.000 0.437 221 A N -0.916 121.860 122.820 -0.072 0.000 2.019 221 A HA -0.209 4.006 4.320 -0.175 0.000 0.219 221 A C 1.827 179.291 177.584 -0.200 0.000 1.164 221 A CA 1.189 53.145 52.037 -0.136 0.000 0.644 221 A CB -0.718 18.144 19.000 -0.230 0.000 0.805 221 A HN 0.449 nan 8.150 nan 0.000 0.449 222 Y N -0.729 119.545 120.300 -0.044 0.000 2.578 222 Y HA 0.246 4.691 4.550 -0.174 0.000 0.297 222 Y C 1.937 177.814 175.900 -0.039 0.000 1.176 222 Y CA 0.631 58.710 58.100 -0.035 0.000 1.315 222 Y CB -0.092 38.348 38.460 -0.033 0.000 1.031 222 Y HN 0.464 nan 8.280 nan 0.000 0.524 223 G N 0.245 109.075 108.800 0.049 0.000 2.143 223 G HA2 -0.275 3.580 3.960 -0.175 0.000 0.249 223 G HA3 -0.275 3.580 3.960 -0.175 0.000 0.249 223 G C 0.247 175.107 174.900 -0.066 0.000 0.981 223 G CA 0.169 45.262 45.100 -0.012 0.000 0.665 223 G HN 0.401 nan 8.290 nan 0.000 0.528 224 V N -2.801 117.100 119.914 -0.022 0.000 3.295 224 V HA 0.835 4.850 4.120 -0.175 0.000 0.308 224 V C 0.688 176.716 176.094 -0.110 0.000 1.068 224 V CA -1.804 60.469 62.300 -0.045 0.000 1.062 224 V CB 0.804 32.648 31.823 0.035 0.000 1.162 224 V HN 0.225 nan 8.190 nan 0.000 0.456 225 Y N 1.503 121.809 120.300 0.010 0.000 2.316 225 Y HA 0.713 5.158 4.550 -0.175 0.000 0.324 225 Y C 0.585 176.495 175.900 0.018 0.000 1.267 225 Y CA -0.173 57.936 58.100 0.015 0.000 1.311 225 Y CB 1.338 39.794 38.460 -0.008 0.000 1.267 225 Y HN 0.775 nan 8.280 nan 0.000 0.516 226 I N -0.394 120.307 120.570 0.217 0.000 2.934 226 I HA 0.986 5.051 4.170 -0.175 0.000 0.306 226 I C -1.321 174.916 176.117 0.200 0.000 1.110 226 I CA -1.278 60.114 61.300 0.154 0.000 1.019 226 I CB 2.402 40.480 38.000 0.130 0.000 1.227 226 I HN 0.541 nan 8.210 nan 0.000 0.434 227 A N 3.427 126.339 122.820 0.154 0.000 2.374 227 A HA 0.769 4.984 4.320 -0.175 0.000 0.305 227 A C -1.536 176.147 177.584 0.164 0.000 1.053 227 A CA -0.328 51.823 52.037 0.191 0.000 0.726 227 A CB 0.957 20.041 19.000 0.141 0.000 1.229 227 A HN 0.587 nan 8.150 nan 0.000 0.431 228 F N 2.432 122.411 119.950 0.048 0.000 2.384 228 F HA 0.246 4.669 4.527 -0.174 0.000 0.359 228 F C 0.328 176.128 175.800 0.001 0.000 1.143 228 F CA -0.649 57.332 58.000 -0.032 0.000 1.216 228 F CB 1.092 40.096 39.000 0.007 0.000 1.512 228 F HN 0.664 nan 8.300 nan 0.000 0.573 229 D N -0.573 119.860 120.400 0.056 0.000 2.462 229 D HA 0.109 4.644 4.640 -0.175 0.000 0.221 229 D C 0.857 177.133 176.300 -0.041 0.000 1.173 229 D CA -0.065 53.971 54.000 0.060 0.000 0.831 229 D CB 0.009 40.846 40.800 0.062 0.000 1.001 229 D HN 0.336 nan 8.370 nan 0.000 0.499 230 R N -0.113 120.302 120.500 -0.142 0.000 2.662 230 R HA 0.253 4.488 4.340 -0.175 0.000 0.396 230 R C -0.530 175.744 176.300 -0.043 0.000 1.096 230 R CA -0.675 55.340 56.100 -0.142 0.000 1.081 230 R CB 0.077 30.173 30.300 -0.340 0.000 1.382 230 R HN 0.024 nan 8.270 nan 0.000 0.580 231 F N 0.818 120.808 119.950 0.067 0.000 2.602 231 F HA 0.040 4.462 4.527 -0.175 0.000 0.385 231 F C 1.770 177.770 175.800 0.334 0.000 1.063 231 F CA 1.909 59.999 58.000 0.151 0.000 1.233 231 F CB 0.900 39.925 39.000 0.042 0.000 1.067 231 F HN 0.427 nan 8.300 nan 0.000 0.564 232 G N 3.360 112.417 108.800 0.428 0.000 2.279 232 G HA2 -0.271 3.584 3.960 -0.175 0.000 0.223 232 G HA3 -0.271 3.584 3.960 -0.175 0.000 0.223 232 G C 0.149 175.052 174.900 0.005 0.000 1.015 232 G CA -0.354 44.858 45.100 0.187 0.000 0.621 232 G HN 0.532 nan 8.290 nan 0.000 0.506 233 I N 2.147 122.627 120.570 -0.150 0.000 2.363 233 I HA 0.341 4.406 4.170 -0.175 0.000 0.292 233 I C 0.283 176.272 176.117 -0.213 0.000 1.075 233 I CA 0.371 61.425 61.300 -0.410 0.000 1.333 233 I CB 0.909 38.568 38.000 -0.569 0.000 1.415 233 I HN 0.182 nan 8.210 nan 0.000 0.502 234 Q N 4.099 123.809 119.800 -0.150 0.000 2.323 234 Q HA 0.489 4.724 4.340 -0.175 0.000 0.271 234 Q C 0.585 176.576 176.000 -0.014 0.000 1.048 234 Q CA -0.066 55.699 55.803 -0.063 0.000 0.792 234 Q CB 2.424 31.157 28.738 -0.010 0.000 1.280 234 Q HN 0.892 nan 8.270 nan 0.000 0.441 235 G N 2.084 110.884 108.800 -0.001 0.000 3.586 235 G HA2 -0.248 3.607 3.960 -0.175 0.000 0.212 235 G HA3 -0.248 3.607 3.960 -0.175 0.000 0.212 235 G C 0.214 175.114 174.900 0.000 0.000 1.411 235 G CA -0.373 44.776 45.100 0.080 0.000 0.898 235 G HN 0.477 nan 8.290 nan 0.000 0.575 236 M N 1.218 120.763 119.600 -0.092 0.000 2.251 236 M HA 0.372 4.747 4.480 -0.175 0.000 0.343 236 M C 1.690 177.881 176.300 -0.180 0.000 1.245 236 M CA 1.252 56.418 55.300 -0.223 0.000 1.061 236 M CB 0.592 33.034 32.600 -0.263 0.000 1.723 236 M HN 1.155 nan 8.290 nan 0.000 0.449 237 V N 2.101 121.917 119.914 -0.164 0.000 4.294 237 V HA -0.264 3.751 4.120 -0.175 0.000 0.246 237 V C 1.155 177.185 176.094 -0.107 0.000 0.416 237 V CA 1.079 63.306 62.300 -0.121 0.000 0.887 237 V CB -2.795 28.953 31.823 -0.125 0.000 0.922 237 V HN 1.299 nan 8.190 nan 0.000 1.323 238 G N -0.937 107.809 108.800 -0.089 0.000 2.233 238 G HA2 0.023 3.878 3.960 -0.175 0.000 0.270 238 G HA3 0.023 3.878 3.960 -0.175 0.000 0.270 238 G C 0.466 175.313 174.900 -0.088 0.000 1.011 238 G CA 0.732 45.790 45.100 -0.070 0.000 0.762 238 G HN 2.449 nan 8.290 nan 0.000 0.511 239 A N 0.325 123.080 122.820 -0.107 0.000 2.406 239 A HA 0.683 4.898 4.320 -0.175 0.000 0.243 239 A C -0.289 177.236 177.584 -0.099 0.000 1.082 239 A CA -0.131 51.828 52.037 -0.131 0.000 0.786 239 A CB 0.486 19.383 19.000 -0.171 0.000 1.029 239 A HN 0.379 nan 8.150 nan 0.000 0.495 240 P HA 0.343 nan 4.420 nan 0.000 0.312 240 P C -0.125 177.141 177.300 -0.056 0.000 1.308 240 P CA -0.057 62.999 63.100 -0.073 0.000 0.743 240 P CB 0.342 31.994 31.700 -0.080 0.000 1.364 241 T N -3.937 110.602 114.554 -0.025 0.000 2.952 241 T HA 0.267 4.512 4.350 -0.175 0.000 0.286 241 T C 0.779 175.497 174.700 0.030 0.000 1.024 241 T CA -0.542 61.561 62.100 0.006 0.000 1.029 241 T CB 0.527 69.409 68.868 0.024 0.000 1.094 241 T HN 0.133 nan 8.240 nan 0.000 0.515 242 D N 0.281 120.734 120.400 0.089 0.000 2.218 242 D HA -0.069 4.466 4.640 -0.175 0.000 0.204 242 D C 1.818 178.217 176.300 0.165 0.000 0.976 242 D CA 1.070 55.179 54.000 0.182 0.000 0.853 242 D CB 0.090 41.081 40.800 0.319 0.000 0.939 242 D HN 0.728 nan 8.370 nan 0.000 0.481 243 E N 0.616 120.882 120.200 0.109 0.000 2.028 243 E HA -0.147 4.098 4.350 -0.175 0.000 0.191 243 E C 1.968 178.613 176.600 0.075 0.000 0.988 243 E CA 0.742 57.194 56.400 0.087 0.000 0.799 243 E CB -0.036 29.701 29.700 0.062 0.000 0.755 243 E HN 0.424 nan 8.360 nan 0.000 0.447 244 E N 0.705 120.938 120.200 0.054 0.000 2.110 244 E HA -0.179 4.066 4.350 -0.175 0.000 0.193 244 E C 2.186 178.824 176.600 0.064 0.000 0.988 244 E CA 0.650 57.075 56.400 0.042 0.000 0.804 244 E CB -0.104 29.607 29.700 0.017 0.000 0.745 244 E HN 0.164 nan 8.360 nan 0.000 0.458 245 R N 0.578 121.118 120.500 0.066 0.000 2.080 245 R HA -0.132 4.103 4.340 -0.175 0.000 0.236 245 R C 2.526 178.936 176.300 0.184 0.000 1.137 245 R CA 1.414 57.576 56.100 0.103 0.000 0.943 245 R CB -0.536 29.683 30.300 -0.135 0.000 0.846 245 R HN 0.061 nan 8.270 nan 0.000 0.431 246 V N 1.015 121.048 119.914 0.199 0.000 2.287 246 V HA -0.284 3.731 4.120 -0.175 0.000 0.248 246 V C 2.505 178.626 176.094 0.045 0.000 1.053 246 V CA 1.902 64.284 62.300 0.137 0.000 1.027 246 V CB -0.622 31.272 31.823 0.118 0.000 0.646 246 V HN 0.342 nan 8.190 nan 0.000 0.447 247 R N -0.126 120.404 120.500 0.050 0.000 2.083 247 R HA -0.193 4.042 4.340 -0.175 0.000 0.237 247 R C 2.399 178.704 176.300 0.010 0.000 1.137 247 R CA 2.290 58.405 56.100 0.027 0.000 0.951 247 R CB -0.542 29.778 30.300 0.032 0.000 0.851 247 R HN 0.566 nan 8.270 nan 0.000 0.434 248 T N 1.651 116.223 114.554 0.029 0.000 2.746 248 T HA -0.160 4.085 4.350 -0.175 0.000 0.267 248 T C 1.668 176.319 174.700 -0.081 0.000 1.039 248 T CA 1.274 63.378 62.100 0.007 0.000 1.142 248 T CB -0.248 68.672 68.868 0.085 0.000 0.866 248 T HN 0.160 nan 8.240 nan 0.000 0.444 249 L N 0.948 122.047 121.223 -0.206 0.000 2.017 249 L HA 0.065 4.300 4.340 -0.175 0.000 0.208 249 L C 2.190 178.931 176.870 -0.214 0.000 1.073 249 L CA 1.532 56.074 54.840 -0.498 0.000 0.745 249 L CB -0.735 40.987 42.059 -0.562 0.000 0.894 249 L HN 0.235 nan 8.230 nan 0.000 0.432 250 L N -0.570 120.589 121.223 -0.107 0.000 2.042 250 L HA -0.228 4.007 4.340 -0.175 0.000 0.210 250 L C 2.642 179.496 176.870 -0.027 0.000 1.076 250 L CA 1.273 56.081 54.840 -0.054 0.000 0.749 250 L CB -0.891 41.153 42.059 -0.025 0.000 0.893 250 L HN 0.425 nan 8.230 nan 0.000 0.432 251 A N -0.153 122.656 122.820 -0.018 0.000 1.972 251 A HA -0.141 4.074 4.320 -0.175 0.000 0.219 251 A C 2.199 179.812 177.584 0.050 0.000 1.169 251 A CA 1.333 53.379 52.037 0.016 0.000 0.635 251 A CB -0.472 18.540 19.000 0.020 0.000 0.810 251 A HN 0.394 nan 8.150 nan 0.000 0.446 252 L N -0.953 120.290 121.223 0.032 0.000 2.127 252 L HA -0.032 4.203 4.340 -0.175 0.000 0.203 252 L C 2.439 179.397 176.870 0.147 0.000 1.080 252 L CA 0.541 55.459 54.840 0.131 0.000 0.768 252 L CB -0.483 41.606 42.059 0.050 0.000 0.924 252 L HN 0.323 nan 8.230 nan 0.000 0.444 253 L N -0.275 120.967 121.223 0.033 0.000 2.083 253 L HA -0.188 4.047 4.340 -0.175 0.000 0.209 253 L C 2.734 179.613 176.870 0.015 0.000 1.083 253 L CA 1.330 56.181 54.840 0.018 0.000 0.752 253 L CB -0.454 41.590 42.059 -0.025 0.000 0.899 253 L HN 0.235 nan 8.230 nan 0.000 0.433 254 R N -0.409 120.100 120.500 0.015 0.000 2.189 254 R HA -0.113 4.122 4.340 -0.175 0.000 0.218 254 R C 1.420 177.718 176.300 -0.004 0.000 1.074 254 R CA 0.849 56.952 56.100 0.004 0.000 0.991 254 R CB -0.163 30.142 30.300 0.008 0.000 0.883 254 R HN 0.238 nan 8.270 nan 0.000 0.457 255 D N -0.664 119.751 120.400 0.025 0.000 2.355 255 D HA 0.045 4.580 4.640 -0.175 0.000 0.218 255 D C 0.805 176.974 176.300 -0.218 0.000 1.004 255 D CA 0.873 54.858 54.000 -0.025 0.000 0.880 255 D CB 0.475 41.364 40.800 0.149 0.000 0.911 255 D HN 0.394 nan 8.370 nan 0.000 0.528 256 G N 0.334 109.041 108.800 -0.155 0.000 2.165 256 G HA2 -0.308 3.547 3.960 -0.175 0.000 0.226 256 G HA3 -0.308 3.547 3.960 -0.175 0.000 0.226 256 G C 0.267 174.998 174.900 -0.283 0.000 1.035 256 G CA -0.196 44.778 45.100 -0.210 0.000 0.744 256 G HN 0.332 nan 8.290 nan 0.000 0.501 257 Y N 0.623 120.919 120.300 -0.006 0.000 2.493 257 Y HA 0.198 4.643 4.550 -0.175 0.000 0.275 257 Y C 2.290 178.191 175.900 0.002 0.000 1.183 257 Y CA 0.498 58.597 58.100 -0.001 0.000 1.258 257 Y CB 0.128 38.596 38.460 0.014 0.000 1.108 257 Y HN 0.663 nan 8.280 nan 0.000 0.521 258 E N 0.624 120.884 120.200 0.101 0.000 2.187 258 E HA -0.266 3.979 4.350 -0.175 0.000 0.199 258 E C 1.015 177.669 176.600 0.089 0.000 1.004 258 E CA 1.509 57.952 56.400 0.071 0.000 0.813 258 E CB -0.322 29.401 29.700 0.038 0.000 0.736 258 E HN 0.381 nan 8.360 nan 0.000 0.468 259 K N 0.093 120.546 120.400 0.088 0.000 2.505 259 K HA 0.035 4.250 4.320 -0.175 0.000 0.192 259 K C 1.073 177.740 176.600 0.111 0.000 1.025 259 K CA 0.324 56.672 56.287 0.102 0.000 1.086 259 K CB 0.264 32.798 32.500 0.058 0.000 0.840 259 K HN 0.242 nan 8.250 nan 0.000 0.514 260 Q N 0.143 120.015 119.800 0.120 0.000 2.127 260 Q HA 0.276 4.511 4.340 -0.175 0.000 0.222 260 Q C -0.536 175.607 176.000 0.239 0.000 0.794 260 Q CA -0.094 55.752 55.803 0.072 0.000 1.010 260 Q CB 0.991 29.730 28.738 0.002 0.000 1.170 260 Q HN 0.168 nan 8.270 nan 0.000 0.479 261 I N 1.030 121.728 120.570 0.213 0.000 2.433 261 I HA 0.435 4.500 4.170 -0.175 0.000 0.292 261 I C -0.594 175.567 176.117 0.073 0.000 1.001 261 I CA -0.515 60.882 61.300 0.161 0.000 1.119 261 I CB 1.700 39.750 38.000 0.084 0.000 1.289 261 I HN -0.043 nan 8.210 nan 0.000 0.438 262 M N 6.253 125.898 119.600 0.075 0.000 2.644 262 M HA 0.641 5.016 4.480 -0.175 0.000 0.304 262 M C -1.228 175.060 176.300 -0.020 0.000 1.215 262 M CA -0.525 54.741 55.300 -0.057 0.000 0.871 262 M CB 2.798 35.376 32.600 -0.038 0.000 1.740 262 M HN 0.335 nan 8.290 nan 0.000 0.464 263 L N -0.007 121.101 121.223 -0.191 0.000 2.354 263 L HA 0.876 5.111 4.340 -0.175 0.000 0.264 263 L C -0.397 176.475 176.870 0.003 0.000 1.008 263 L CA -0.548 54.262 54.840 -0.050 0.000 0.819 263 L CB 2.176 44.096 42.059 -0.230 0.000 1.339 263 L HN 0.741 nan 8.230 nan 0.000 0.420 264 S N -1.660 114.094 115.700 0.091 0.000 2.655 264 S HA 0.393 4.758 4.470 -0.175 0.000 0.266 264 S C -0.529 174.063 174.600 -0.013 0.000 1.149 264 S CA -0.437 57.791 58.200 0.046 0.000 0.818 264 S CB 1.071 64.375 63.200 0.173 0.000 1.130 264 S HN 0.777 nan 8.310 nan 0.000 0.476 265 H N 0.562 119.763 119.070 0.220 0.000 2.681 265 H HA 0.366 4.817 4.556 -0.175 0.000 0.268 265 H C 0.076 175.597 175.328 0.321 0.000 0.967 265 H CA 0.597 56.812 56.048 0.277 0.000 1.233 265 H CB 0.282 30.168 29.762 0.207 0.000 1.445 265 H HN 0.594 nan 8.280 nan 0.000 0.494 266 D N 1.357 121.958 120.400 0.335 0.000 2.907 266 D HA -0.158 4.377 4.640 -0.175 0.000 0.226 266 D C -0.174 176.405 176.300 0.465 0.000 1.141 266 D CA 1.018 55.206 54.000 0.313 0.000 0.779 266 D CB -1.475 39.353 40.800 0.047 0.000 1.095 266 D HN 0.532 nan 8.370 nan 0.000 0.430 267 T N -3.155 111.480 114.554 0.134 0.000 2.795 267 T HA 0.389 4.634 4.350 -0.175 0.000 0.314 267 T C 0.652 175.155 174.700 -0.328 0.000 1.069 267 T CA -0.399 61.412 62.100 -0.481 0.000 1.071 267 T CB 1.810 70.287 68.868 -0.652 0.000 0.988 267 T HN 0.119 nan 8.240 nan 0.000 0.543 268 V N 3.326 122.832 119.914 -0.679 0.000 2.340 268 V HA 0.266 4.281 4.120 -0.175 0.000 0.277 268 V C 0.872 176.641 176.094 -0.540 0.000 1.017 268 V CA -0.916 61.022 62.300 -0.604 0.000 0.820 268 V CB 0.867 32.039 31.823 -1.085 0.000 1.028 268 V HN 0.902 nan 8.190 nan 0.000 0.436 269 N N 2.551 121.053 118.700 -0.331 0.000 2.216 269 N HA -0.014 4.621 4.740 -0.175 0.000 0.183 269 N C 0.293 175.764 175.510 -0.065 0.000 1.017 269 N CA 1.085 54.026 53.050 -0.182 0.000 0.861 269 N CB 0.727 39.149 38.487 -0.108 0.000 0.986 269 N HN 0.434 nan 8.380 nan 0.000 0.428 270 V N 1.216 121.092 119.914 -0.063 0.000 2.482 270 V HA 0.228 4.243 4.120 -0.175 0.000 0.295 270 V C -1.169 174.912 176.094 -0.022 0.000 1.026 270 V CA -0.822 61.500 62.300 0.038 0.000 0.856 270 V CB 1.354 33.249 31.823 0.120 0.000 1.001 270 V HN 0.125 nan 8.190 nan 0.000 0.424 271 W N 5.239 126.571 121.300 0.054 0.000 2.345 271 W HA 0.523 5.077 4.660 -0.177 0.000 0.308 271 W C 0.249 176.770 176.519 0.004 0.000 1.273 271 W CA -0.273 57.117 57.345 0.075 0.000 1.243 271 W CB 0.697 30.290 29.460 0.222 0.000 1.260 271 W HN 0.378 nan 8.180 nan 0.000 0.509 272 L N 4.448 125.687 121.223 0.027 0.000 2.439 272 L HA 0.579 4.814 4.340 -0.175 0.000 0.269 272 L C 1.195 178.081 176.870 0.025 0.000 1.179 272 L CA 0.401 55.107 54.840 -0.224 0.000 0.828 272 L CB -0.008 41.411 42.059 -1.066 0.000 1.106 272 L HN 0.785 nan 8.230 nan 0.000 0.467 273 G N 2.197 111.108 108.800 0.184 0.000 2.545 273 G HA2 -0.218 3.637 3.960 -0.175 0.000 0.216 273 G HA3 -0.218 3.637 3.960 -0.175 0.000 0.216 273 G C -0.520 174.528 174.900 0.248 0.000 1.314 273 G CA -0.493 44.788 45.100 0.303 0.000 0.906 273 G HN 0.739 nan 8.290 nan 0.000 0.563 274 R N 0.992 121.628 120.500 0.227 0.000 2.442 274 R HA 0.446 4.681 4.340 -0.175 0.000 0.291 274 R C -1.964 174.473 176.300 0.229 0.000 1.069 274 R CA -0.802 55.411 56.100 0.189 0.000 1.022 274 R CB 0.059 30.450 30.300 0.153 0.000 0.976 274 R HN 0.352 nan 8.270 nan 0.000 0.443 275 P HA 0.076 nan 4.420 nan 0.000 0.271 275 P C -1.198 176.175 177.300 0.121 0.000 1.216 275 P CA 0.107 63.264 63.100 0.095 0.000 0.776 275 P CB 0.359 32.074 31.700 0.026 0.000 0.881 276 F N -1.364 118.561 119.950 -0.042 0.000 2.650 276 F HA 0.845 5.267 4.527 -0.174 0.000 0.320 276 F C -0.721 175.044 175.800 -0.058 0.000 1.091 276 F CA -1.003 56.962 58.000 -0.057 0.000 0.962 276 F CB 1.345 40.283 39.000 -0.104 0.000 1.363 276 F HN 0.272 nan 8.300 nan 0.000 0.482 277 T N 0.790 115.378 114.554 0.056 0.000 2.881 277 T HA 0.528 4.773 4.350 -0.175 0.000 0.290 277 T C -1.220 173.573 174.700 0.154 0.000 1.000 277 T CA -0.791 61.299 62.100 -0.017 0.000 0.978 277 T CB 1.506 70.370 68.868 -0.006 0.000 0.997 277 T HN 0.803 nan 8.240 nan 0.000 0.443 278 L N 3.467 124.781 121.223 0.151 0.000 2.349 278 L HA 0.412 4.647 4.340 -0.175 0.000 0.275 278 L C -1.919 175.061 176.870 0.183 0.000 1.115 278 L CA -1.711 53.256 54.840 0.213 0.000 0.820 278 L CB 0.565 42.766 42.059 0.235 0.000 1.135 278 L HN 0.619 nan 8.230 nan 0.000 0.445 279 P HA -0.029 nan 4.420 nan 0.000 0.265 279 P C 0.815 178.177 177.300 0.102 0.000 1.187 279 P CA 0.140 63.340 63.100 0.167 0.000 0.766 279 P CB 0.577 32.413 31.700 0.228 0.000 0.820 280 E N 5.291 125.508 120.200 0.029 0.000 2.170 280 E HA -0.283 3.962 4.350 -0.175 0.000 0.229 280 E C -0.641 175.912 176.600 -0.078 0.000 1.074 280 E CA 2.444 58.835 56.400 -0.016 0.000 0.930 280 E CB -1.081 28.600 29.700 -0.032 0.000 0.806 280 E HN 0.474 nan 8.360 nan 0.000 0.478 281 P HA -0.200 nan 4.420 nan 0.000 0.215 281 P C 1.205 178.288 177.300 -0.361 0.000 1.163 281 P CA 1.840 64.705 63.100 -0.391 0.000 0.894 281 P CB -0.314 30.964 31.700 -0.703 0.000 0.791 282 F N 0.531 120.489 119.950 0.014 0.000 2.187 282 F HA 0.144 4.567 4.527 -0.174 0.000 0.295 282 F C 2.854 178.672 175.800 0.031 0.000 1.091 282 F CA 0.773 58.781 58.000 0.014 0.000 1.308 282 F CB -1.897 37.110 39.000 0.012 0.000 1.030 282 F HN -0.081 nan 8.300 nan 0.000 0.487 283 A N -0.010 122.933 122.820 0.204 0.000 1.997 283 A HA -0.286 3.929 4.320 -0.175 0.000 0.221 283 A C 2.117 179.767 177.584 0.109 0.000 1.172 283 A CA 2.192 54.319 52.037 0.150 0.000 0.645 283 A CB -0.745 18.320 19.000 0.108 0.000 0.813 283 A HN 0.364 nan 8.150 nan 0.000 0.454 284 E N 0.013 120.255 120.200 0.069 0.000 2.046 284 E HA -0.068 4.177 4.350 -0.175 0.000 0.190 284 E C 1.908 178.542 176.600 0.057 0.000 0.982 284 E CA 1.572 57.999 56.400 0.046 0.000 0.800 284 E CB -0.404 29.299 29.700 0.007 0.000 0.756 284 E HN 0.635 nan 8.360 nan 0.000 0.449 285 M N -0.514 119.123 119.600 0.062 0.000 2.557 285 M HA 0.006 4.381 4.480 -0.175 0.000 0.259 285 M C 1.124 177.463 176.300 0.064 0.000 1.086 285 M CA 0.687 56.024 55.300 0.061 0.000 1.096 285 M CB 0.062 32.706 32.600 0.073 0.000 1.424 285 M HN 0.120 nan 8.290 nan 0.000 0.488 286 M N -0.350 119.308 119.600 0.097 0.000 2.428 286 M HA 0.061 4.436 4.480 -0.175 0.000 0.239 286 M C 1.675 178.077 176.300 0.171 0.000 1.121 286 M CA 0.437 55.809 55.300 0.120 0.000 1.019 286 M CB -0.554 32.143 32.600 0.162 0.000 1.485 286 M HN 0.174 nan 8.290 nan 0.000 0.484 287 K N 1.970 122.443 120.400 0.122 0.000 2.144 287 K HA -0.176 4.039 4.320 -0.175 0.000 0.209 287 K C 0.646 177.337 176.600 0.150 0.000 1.047 287 K CA 1.342 57.704 56.287 0.124 0.000 0.927 287 K CB -0.058 32.494 32.500 0.086 0.000 0.716 287 K HN 0.400 nan 8.250 nan 0.000 0.454 288 N N -0.265 118.461 118.700 0.044 0.000 2.276 288 N HA -0.069 4.566 4.740 -0.175 0.000 0.212 288 N C -0.455 174.923 175.510 -0.220 0.000 1.127 288 N CA -0.001 52.958 53.050 -0.152 0.000 0.834 288 N CB -0.107 38.026 38.487 -0.591 0.000 1.014 288 N HN 0.180 nan 8.380 nan 0.000 0.491 289 W N 3.721 124.951 121.300 -0.117 0.000 1.864 289 W HA 0.100 4.655 4.660 -0.176 0.000 0.425 289 W C -0.197 176.318 176.519 -0.007 0.000 0.791 289 W CA -0.521 56.784 57.345 -0.067 0.000 1.650 289 W CB -0.970 28.509 29.460 0.031 0.000 1.791 289 W HN 0.233 nan 8.180 nan 0.000 0.266 290 H N -0.826 118.168 119.070 -0.127 0.000 3.008 290 H HA 0.363 4.814 4.556 -0.175 0.000 0.354 290 H C 0.600 175.632 175.328 -0.492 0.000 1.252 290 H CA -0.597 55.273 56.048 -0.295 0.000 1.117 290 H CB 0.497 30.171 29.762 -0.147 0.000 1.857 290 H HN -0.122 nan 8.280 nan 0.000 0.547 291 V N -1.715 117.991 119.914 -0.347 0.000 3.026 291 V HA -0.099 3.916 4.120 -0.175 0.000 0.265 291 V C 0.872 176.858 176.094 -0.181 0.000 1.121 291 V CA 1.929 63.959 62.300 -0.450 0.000 1.142 291 V CB -0.738 31.010 31.823 -0.124 0.000 0.730 291 V HN 0.832 nan 8.190 nan 0.000 0.503 292 E N -0.509 119.759 120.200 0.114 0.000 2.472 292 E HA -0.016 4.229 4.350 -0.175 0.000 0.196 292 E C 1.789 178.461 176.600 0.120 0.000 1.033 292 E CA 0.493 56.997 56.400 0.174 0.000 0.886 292 E CB -0.088 29.761 29.700 0.249 0.000 0.944 292 E HN 0.785 nan 8.360 nan 0.000 0.492 293 H N 1.776 120.668 119.070 -0.296 0.000 2.289 293 H HA -0.127 4.324 4.556 -0.175 0.000 0.296 293 H C 1.938 177.223 175.328 -0.071 0.000 1.091 293 H CA 1.683 57.604 56.048 -0.212 0.000 1.274 293 H CB -0.281 29.301 29.762 -0.300 0.000 1.364 293 H HN 0.083 nan 8.280 nan 0.000 0.490 294 L N -0.897 120.257 121.223 -0.115 0.000 2.043 294 L HA -0.224 4.010 4.340 -0.175 0.000 0.212 294 L C 2.222 178.622 176.870 -0.782 0.000 1.075 294 L CA 1.686 56.078 54.840 -0.746 0.000 0.752 294 L CB -0.453 40.971 42.059 -1.057 0.000 0.891 294 L HN 0.281 nan 8.230 nan 0.000 0.432 295 F N -2.315 117.515 119.950 -0.200 0.000 2.456 295 F HA -0.070 4.352 4.527 -0.175 0.000 0.298 295 F C 2.127 177.861 175.800 -0.110 0.000 1.104 295 F CA 0.312 58.184 58.000 -0.214 0.000 1.435 295 F CB -0.408 38.383 39.000 -0.349 0.000 1.078 295 F HN -0.214 nan 8.300 nan 0.000 0.546 296 V N -0.488 119.446 119.914 0.032 0.000 3.125 296 V HA 0.014 4.029 4.120 -0.175 0.000 0.249 296 V C 1.380 177.496 176.094 0.035 0.000 1.113 296 V CA 1.043 63.400 62.300 0.094 0.000 1.106 296 V CB -0.114 31.816 31.823 0.177 0.000 0.768 296 V HN 0.296 nan 8.190 nan 0.000 0.468 297 N N -0.813 117.846 118.700 -0.067 0.000 2.529 297 N HA 0.171 4.806 4.740 -0.175 0.000 0.231 297 N C 1.574 176.970 175.510 -0.190 0.000 1.072 297 N CA 0.374 53.375 53.050 -0.081 0.000 0.854 297 N CB 0.446 38.943 38.487 0.016 0.000 1.465 297 N HN 0.188 nan 8.380 nan 0.000 0.452 298 I N 2.114 122.448 120.570 -0.394 0.000 2.235 298 I HA 0.003 4.068 4.170 -0.175 0.000 0.241 298 I C 2.339 178.284 176.117 -0.287 0.000 1.085 298 I CA 0.761 61.814 61.300 -0.413 0.000 1.378 298 I CB -0.951 36.589 38.000 -0.767 0.000 1.076 298 I HN -0.001 nan 8.210 nan 0.000 0.415 299 I N 1.177 121.581 120.570 -0.276 0.000 2.286 299 I HA -0.187 3.878 4.170 -0.175 0.000 0.248 299 I C -0.351 175.714 176.117 -0.086 0.000 1.115 299 I CA 1.474 62.678 61.300 -0.160 0.000 1.392 299 I CB -1.602 36.313 38.000 -0.141 0.000 1.065 299 I HN 0.145 nan 8.210 nan 0.000 0.418 300 P HA -0.138 nan 4.420 nan 0.000 0.217 300 P C 1.522 178.804 177.300 -0.030 0.000 1.150 300 P CA 1.600 64.683 63.100 -0.029 0.000 0.832 300 P CB 0.014 31.707 31.700 -0.010 0.000 0.787 301 A N -0.573 122.219 122.820 -0.047 0.000 1.902 301 A HA -0.166 4.049 4.320 -0.175 0.000 0.217 301 A C 2.164 179.728 177.584 -0.033 0.000 1.181 301 A CA 1.455 53.472 52.037 -0.033 0.000 0.623 301 A CB -1.685 17.293 19.000 -0.036 0.000 0.818 301 A HN 0.119 nan 8.150 nan 0.000 0.443 302 L N -0.747 120.444 121.223 -0.054 0.000 2.141 302 L HA -0.176 4.059 4.340 -0.175 0.000 0.209 302 L C 2.531 179.387 176.870 -0.024 0.000 1.094 302 L CA 1.464 56.278 54.840 -0.044 0.000 0.763 302 L CB -0.347 41.675 42.059 -0.062 0.000 0.908 302 L HN 0.343 nan 8.230 nan 0.000 0.437 303 K N 0.068 120.456 120.400 -0.020 0.000 2.057 303 K HA -0.128 4.087 4.320 -0.175 0.000 0.206 303 K C 1.760 178.358 176.600 -0.005 0.000 1.050 303 K CA 1.482 57.764 56.287 -0.008 0.000 0.935 303 K CB -0.295 32.202 32.500 -0.004 0.000 0.715 303 K HN 0.428 nan 8.250 nan 0.000 0.439 304 N N 0.814 119.511 118.700 -0.005 0.000 2.289 304 N HA -0.127 4.508 4.740 -0.175 0.000 0.184 304 N C 1.025 176.535 175.510 -0.001 0.000 1.016 304 N CA 0.520 53.569 53.050 -0.001 0.000 0.872 304 N CB 0.147 38.635 38.487 0.001 0.000 0.973 304 N HN 0.165 nan 8.380 nan 0.000 0.433 305 E N -0.076 120.122 120.200 -0.004 0.000 2.463 305 E HA 0.032 4.276 4.350 -0.175 0.000 0.191 305 E C 1.045 177.643 176.600 -0.004 0.000 1.083 305 E CA 0.064 56.462 56.400 -0.004 0.000 0.872 305 E CB 0.324 30.020 29.700 -0.007 0.000 0.966 305 E HN 0.476 nan 8.360 nan 0.000 0.491 306 G N 1.430 110.228 108.800 -0.003 0.000 2.176 306 G HA2 -0.238 3.617 3.960 -0.175 0.000 0.253 306 G HA3 -0.238 3.617 3.960 -0.175 0.000 0.253 306 G C 0.378 175.277 174.900 -0.001 0.000 0.979 306 G CA -0.152 44.947 45.100 -0.001 0.000 0.641 306 G HN 0.211 nan 8.290 nan 0.000 0.530 307 I N 2.733 123.300 120.570 -0.004 0.000 2.598 307 I HA 0.227 4.292 4.170 -0.175 0.000 0.284 307 I C 1.172 177.293 176.117 0.007 0.000 1.140 307 I CA -0.342 60.958 61.300 -0.001 0.000 1.420 307 I CB 0.190 38.186 38.000 -0.006 0.000 1.387 307 I HN 0.341 nan 8.210 nan 0.000 0.553 308 R N 4.920 125.427 120.500 0.011 0.000 2.500 308 R HA 0.265 4.500 4.340 -0.175 0.000 0.277 308 R C 0.267 176.583 176.300 0.027 0.000 1.026 308 R CA -0.646 55.463 56.100 0.016 0.000 1.058 308 R CB 0.471 30.779 30.300 0.013 0.000 1.078 308 R HN 0.418 nan 8.270 nan 0.000 0.509 309 D N 1.607 122.023 120.400 0.027 0.000 2.170 309 D HA -0.271 4.264 4.640 -0.175 0.000 0.193 309 D C 1.625 177.954 176.300 0.050 0.000 1.004 309 D CA 2.426 56.448 54.000 0.037 0.000 0.860 309 D CB 0.070 40.886 40.800 0.027 0.000 0.931 309 D HN 0.798 nan 8.370 nan 0.000 0.448 310 E N 0.422 120.647 120.200 0.040 0.000 2.110 310 E HA -0.135 4.110 4.350 -0.175 0.000 0.193 310 E C 2.166 178.800 176.600 0.056 0.000 0.988 310 E CA 1.039 57.466 56.400 0.045 0.000 0.804 310 E CB -0.385 29.334 29.700 0.032 0.000 0.745 310 E HN 0.116 nan 8.360 nan 0.000 0.458 311 V N 1.611 121.556 119.914 0.051 0.000 2.358 311 V HA -0.208 3.807 4.120 -0.175 0.000 0.246 311 V C 2.454 178.599 176.094 0.086 0.000 1.047 311 V CA 1.418 63.750 62.300 0.053 0.000 1.035 311 V CB -0.459 31.383 31.823 0.032 0.000 0.658 311 V HN 0.272 nan 8.190 nan 0.000 0.452 312 L N -0.353 120.939 121.223 0.115 0.000 2.083 312 L HA -0.195 4.040 4.340 -0.175 0.000 0.209 312 L C 2.508 179.563 176.870 0.307 0.000 1.083 312 L CA 1.663 56.637 54.840 0.224 0.000 0.752 312 L CB -0.582 41.588 42.059 0.186 0.000 0.899 312 L HN 0.360 nan 8.230 nan 0.000 0.433 313 E N -0.512 119.802 120.200 0.190 0.000 2.150 313 E HA -0.255 3.990 4.350 -0.175 0.000 0.193 313 E C 2.127 178.827 176.600 0.165 0.000 0.985 313 E CA 0.719 57.228 56.400 0.181 0.000 0.814 313 E CB 0.041 29.807 29.700 0.110 0.000 0.752 313 E HN 0.286 nan 8.360 nan 0.000 0.466 314 Q N 0.473 120.347 119.800 0.124 0.000 2.084 314 Q HA -0.112 4.123 4.340 -0.175 0.000 0.202 314 Q C 1.866 177.920 176.000 0.089 0.000 0.978 314 Q CA 1.628 57.490 55.803 0.098 0.000 0.844 314 Q CB 0.018 28.801 28.738 0.076 0.000 0.898 314 Q HN 0.281 nan 8.270 nan 0.000 0.426 315 M N -1.520 118.117 119.600 0.062 0.000 2.123 315 M HA -0.036 4.339 4.480 -0.175 0.000 0.263 315 M C 1.324 177.538 176.300 -0.143 0.000 1.069 315 M CA 1.287 56.540 55.300 -0.078 0.000 1.133 315 M CB -0.119 32.337 32.600 -0.241 0.000 1.356 315 M HN 0.167 nan 8.290 nan 0.000 0.415 316 F N -0.505 119.490 119.950 0.075 0.000 2.615 316 F HA 0.087 4.509 4.527 -0.175 0.000 0.297 316 F C 1.793 177.646 175.800 0.088 0.000 1.124 316 F CA 0.686 58.741 58.000 0.093 0.000 1.451 316 F CB 0.067 39.138 39.000 0.119 0.000 1.103 316 F HN 0.035 nan 8.300 nan 0.000 0.569 317 I N -2.212 118.498 120.570 0.233 0.000 3.650 317 I HA 0.171 4.236 4.170 -0.175 0.000 0.261 317 I C 2.551 178.740 176.117 0.120 0.000 1.154 317 I CA 0.704 62.101 61.300 0.162 0.000 1.418 317 I CB -0.969 37.114 38.000 0.139 0.000 1.539 317 I HN -0.066 nan 8.210 nan 0.000 0.449 318 G N 1.537 110.404 108.800 0.112 0.000 2.421 318 G HA2 -0.212 3.643 3.960 -0.175 0.000 0.216 318 G HA3 -0.212 3.643 3.960 -0.175 0.000 0.216 318 G C 1.316 176.278 174.900 0.103 0.000 1.171 318 G CA 0.914 46.074 45.100 0.100 0.000 0.775 318 G HN 0.225 nan 8.290 nan 0.000 0.543 319 N N 1.377 120.135 118.700 0.095 0.000 2.084 319 N HA -0.045 4.590 4.740 -0.175 0.000 0.190 319 N C -0.370 175.100 175.510 -0.066 0.000 1.030 319 N CA 1.224 54.323 53.050 0.081 0.000 0.849 319 N CB -1.320 37.224 38.487 0.096 0.000 1.012 319 N HN 0.226 nan 8.380 nan 0.000 0.423 320 P HA -0.035 nan 4.420 nan 0.000 0.216 320 P C 1.181 178.586 177.300 0.176 0.000 1.153 320 P CA 1.523 64.663 63.100 0.068 0.000 0.848 320 P CB -0.050 31.747 31.700 0.162 0.000 0.787 321 A N 0.165 123.067 122.820 0.136 0.000 1.865 321 A HA -0.173 4.042 4.320 -0.175 0.000 0.217 321 A C 2.350 180.011 177.584 0.129 0.000 1.191 321 A CA 2.444 54.563 52.037 0.138 0.000 0.623 321 A CB -1.678 17.383 19.000 0.101 0.000 0.826 321 A HN 0.196 nan 8.150 nan 0.000 0.444 322 A N -0.565 122.319 122.820 0.107 0.000 1.877 322 A HA -0.024 4.191 4.320 -0.175 0.000 0.216 322 A C 2.157 179.796 177.584 0.090 0.000 1.186 322 A CA 1.749 53.860 52.037 0.123 0.000 0.620 322 A CB -0.761 18.350 19.000 0.185 0.000 0.822 322 A HN 0.826 nan 8.150 nan 0.000 0.443 323 L N -1.267 119.927 121.223 -0.049 0.000 1.997 323 L HA -0.156 4.079 4.340 -0.175 0.000 0.216 323 L C 1.836 178.553 176.870 -0.255 0.000 1.074 323 L CA 2.117 56.788 54.840 -0.283 0.000 0.763 323 L CB -0.690 40.913 42.059 -0.761 0.000 0.890 323 L HN 0.332 nan 8.230 nan 0.000 0.434 324 F N -0.251 119.677 119.950 -0.038 0.000 2.804 324 F HA 0.161 4.582 4.527 -0.176 0.000 0.303 324 F C 0.932 176.737 175.800 0.008 0.000 1.154 324 F CA 0.281 58.272 58.000 -0.015 0.000 1.401 324 F CB -0.526 38.462 39.000 -0.020 0.000 1.106 324 F HN 0.208 nan 8.300 nan 0.000 0.568 325 S N -0.304 115.484 115.700 0.145 0.000 2.707 325 S HA 0.817 5.182 4.470 -0.175 0.000 0.303 325 S C -0.102 174.546 174.600 0.079 0.000 1.132 325 S CA -0.938 57.327 58.200 0.110 0.000 1.046 325 S CB 1.372 64.633 63.200 0.101 0.000 1.004 325 S HN 0.149 nan 8.310 nan 0.000 0.483 326 A N 0.000 122.860 122.820 0.067 0.000 2.254 326 A HA 0.000 4.215 4.320 -0.175 0.000 0.244 326 A CA 0.000 52.069 52.037 0.053 0.000 0.836 326 A CB 0.000 19.028 19.000 0.046 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486