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 1pg8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHGSNKLPGF ATRAIHHGYD PQDHGGALVP PVYQTATFTF PTVEYGAACF DATA SEQUENCE AGEQAGHFYS RISNPTLNLL EARMASLEGG EAGLALASGM GAITSTLWTL DATA SEQUENCE LRPGDEVLLG NTLYGCTFAF LHHGIGEFGV KLRHVDMADL QALEAAMTPA DATA SEQUENCE TRVIYFESPA NPNMHMADIA GVAKIARKHG ATVVVDNTYC TPYLQRPLEL DATA SEQUENCE GADLVVHSAT KYLSGHGDIT AGIVVGSQAL VDRIRLQGLK DMTGAVLSPH DATA SEQUENCE DAALLMRGIK TLNLRMDRHC ANAQVLAEFL ARQPQVELIH YPGLASFPQY DATA SEQUENCE TLARQQMSQP GGMIAFELKG GIGAGRRFMN ALQLFSRAVS LGDAESLAQH DATA SEQUENCE PASMTHSSYT PEERAHYGIS EGLVRLSVGL EDIDDLLADV QQALKASA 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 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 H N 1.770 120.845 119.070 0.008 0.000 3.017 2 H HA 0.674 5.228 4.556 -0.005 0.000 0.276 2 H C 0.390 175.723 175.328 0.009 0.000 1.062 2 H CA 1.721 57.774 56.048 0.008 0.000 1.486 2 H CB 0.608 30.375 29.762 0.009 0.000 1.507 2 H HN 0.560 nan 8.280 nan 0.000 0.508 3 G N 1.349 110.087 108.800 -0.104 0.000 2.866 3 G HA2 0.461 4.413 3.960 -0.012 0.000 0.289 3 G HA3 0.461 4.413 3.960 -0.012 0.000 0.289 3 G C -0.929 173.920 174.900 -0.085 0.000 1.396 3 G CA -0.443 44.631 45.100 -0.044 0.000 0.848 3 G HN 0.682 nan 8.290 nan 0.000 0.515 4 S N -0.934 114.743 115.700 -0.038 0.000 2.935 4 S HA -0.175 4.287 4.470 -0.012 0.000 0.851 4 S C 0.471 175.071 174.600 -0.000 0.000 0.902 4 S CA 0.632 58.815 58.200 -0.029 0.000 1.428 4 S CB -1.058 62.110 63.200 -0.052 0.000 1.024 4 S HN 2.444 nan 8.310 nan 0.000 0.334 5 N N 2.180 120.885 118.700 0.007 0.000 3.024 5 N HA -0.225 4.508 4.740 -0.012 0.000 0.296 5 N C -0.006 175.535 175.510 0.052 0.000 1.053 5 N CA 1.617 54.680 53.050 0.021 0.000 0.866 5 N CB -0.251 38.243 38.487 0.012 0.000 0.929 5 N HN 0.754 nan 8.380 nan 0.000 0.619 6 K N 0.395 120.840 120.400 0.076 0.000 2.202 6 K HA 0.096 4.409 4.320 -0.012 0.000 0.238 6 K C 0.195 176.844 176.600 0.082 0.000 1.070 6 K CA -0.593 55.774 56.287 0.134 0.000 0.859 6 K CB 0.309 32.908 32.500 0.165 0.000 1.140 6 K HN 0.321 nan 8.250 nan 0.000 0.515 7 L N 3.799 125.061 121.223 0.065 0.000 2.500 7 L HA 0.127 4.460 4.340 -0.012 0.000 0.272 7 L C -1.891 175.005 176.870 0.044 0.000 1.149 7 L CA -1.190 53.673 54.840 0.038 0.000 0.897 7 L CB 0.312 42.378 42.059 0.012 0.000 1.178 7 L HN 0.513 nan 8.230 nan 0.000 0.473 8 P HA 0.089 nan 4.420 nan 0.000 0.269 8 P C 0.157 177.489 177.300 0.053 0.000 1.215 8 P CA -0.264 62.864 63.100 0.047 0.000 0.780 8 P CB 0.523 32.251 31.700 0.048 0.000 0.898 9 G N 0.572 109.417 108.800 0.075 0.000 2.684 9 G HA2 0.015 3.968 3.960 -0.012 0.000 0.255 9 G HA3 0.015 3.968 3.960 -0.012 0.000 0.255 9 G C 0.416 175.398 174.900 0.138 0.000 1.219 9 G CA -0.493 44.676 45.100 0.115 0.000 0.901 9 G HN 0.484 nan 8.290 nan 0.000 0.548 10 F N 1.244 121.235 119.950 0.068 0.000 2.134 10 F HA -0.068 4.452 4.527 -0.012 0.000 0.299 10 F C 2.695 178.536 175.800 0.068 0.000 1.097 10 F CA 2.197 60.245 58.000 0.081 0.000 1.264 10 F CB 0.028 39.115 39.000 0.146 0.000 1.001 10 F HN 0.391 nan 8.300 nan 0.000 0.479 11 A N -0.537 122.486 122.820 0.339 0.000 1.902 11 A HA -0.164 4.149 4.320 -0.012 0.000 0.217 11 A C 2.147 179.787 177.584 0.094 0.000 1.181 11 A CA 2.188 54.345 52.037 0.200 0.000 0.623 11 A CB -1.407 17.686 19.000 0.155 0.000 0.818 11 A HN 0.425 nan 8.150 nan 0.000 0.443 12 T N -0.245 114.372 114.554 0.105 0.000 2.720 12 T HA -0.159 4.184 4.350 -0.012 0.000 0.268 12 T C 2.053 176.825 174.700 0.119 0.000 1.037 12 T CA 1.688 63.869 62.100 0.135 0.000 1.144 12 T CB -0.226 68.711 68.868 0.115 0.000 0.864 12 T HN 0.514 nan 8.240 nan 0.000 0.444 13 R N 0.735 121.243 120.500 0.014 0.000 2.093 13 R HA 0.196 4.529 4.340 -0.012 0.000 0.224 13 R C 2.818 179.079 176.300 -0.066 0.000 1.101 13 R CA 0.939 57.030 56.100 -0.014 0.000 0.979 13 R CB -0.367 29.839 30.300 -0.158 0.000 0.877 13 R HN 0.336 nan 8.270 nan 0.000 0.441 14 A N 0.882 123.593 122.820 -0.182 0.000 2.070 14 A HA -0.115 4.198 4.320 -0.012 0.000 0.220 14 A C 1.957 179.492 177.584 -0.082 0.000 1.159 14 A CA 1.221 53.163 52.037 -0.160 0.000 0.656 14 A CB -0.290 18.633 19.000 -0.128 0.000 0.800 14 A HN 0.198 nan 8.150 nan 0.000 0.453 15 I N -2.988 117.540 120.570 -0.070 0.000 2.927 15 I HA 0.006 4.168 4.170 -0.012 0.000 0.268 15 I C 1.964 177.942 176.117 -0.232 0.000 1.153 15 I CA 0.857 62.054 61.300 -0.171 0.000 1.459 15 I CB 0.004 37.875 38.000 -0.214 0.000 1.149 15 I HN 0.348 nan 8.210 nan 0.000 0.443 16 H N -2.336 116.754 119.070 0.033 0.000 2.855 16 H HA 0.131 4.683 4.556 -0.007 0.000 0.259 16 H C 0.340 175.709 175.328 0.070 0.000 0.972 16 H CA -0.274 55.808 56.048 0.058 0.000 1.213 16 H CB 0.345 30.133 29.762 0.043 0.000 1.451 16 H HN 0.128 nan 8.280 nan 0.000 0.484 17 H N 0.212 119.332 119.070 0.083 0.000 3.034 17 H HA 0.221 4.769 4.556 -0.014 0.000 0.324 17 H C 1.297 176.662 175.328 0.061 0.000 1.015 17 H CA 1.364 57.440 56.048 0.046 0.000 1.429 17 H CB 0.122 29.874 29.762 -0.017 0.000 1.429 17 H HN 0.584 nan 8.280 nan 0.000 0.585 18 G N 3.365 111.847 108.800 -0.531 0.000 2.157 18 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.248 18 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.248 18 G C -0.584 174.298 174.900 -0.031 0.000 0.979 18 G CA 0.293 45.179 45.100 -0.356 0.000 0.650 18 G HN 0.780 nan 8.290 nan 0.000 0.529 19 Y N 0.800 121.015 120.300 -0.141 0.000 2.330 19 Y HA 0.571 5.115 4.550 -0.009 0.000 0.324 19 Y C -1.631 174.219 175.900 -0.083 0.000 1.093 19 Y CA -1.670 56.360 58.100 -0.117 0.000 1.103 19 Y CB 1.967 40.363 38.460 -0.106 0.000 1.183 19 Y HN 0.068 nan 8.280 nan 0.000 0.433 20 D N 8.249 128.288 120.400 -0.602 0.000 2.414 20 D HA 0.370 5.003 4.640 -0.012 0.000 0.232 20 D C -2.129 173.648 176.300 -0.872 0.000 1.070 20 D CA -2.420 51.256 54.000 -0.541 0.000 0.839 20 D CB 2.585 43.222 40.800 -0.272 0.000 1.079 20 D HN 0.295 nan 8.370 nan 0.000 0.521 21 P HA -0.174 nan 4.420 nan 0.000 0.217 21 P C 1.160 178.311 177.300 -0.248 0.000 1.148 21 P CA 0.929 63.718 63.100 -0.518 0.000 0.834 21 P CB 0.383 31.983 31.700 -0.167 0.000 0.783 22 Q N -0.642 119.048 119.800 -0.183 0.000 2.443 22 Q HA -0.134 4.199 4.340 -0.012 0.000 0.213 22 Q C 0.717 176.705 176.000 -0.021 0.000 0.982 22 Q CA 1.245 57.003 55.803 -0.076 0.000 0.894 22 Q CB -0.824 27.875 28.738 -0.066 0.000 0.947 22 Q HN 0.378 nan 8.270 nan 0.000 0.480 23 D N -1.491 118.899 120.400 -0.016 0.000 2.349 23 D HA 0.046 4.679 4.640 -0.012 0.000 0.214 23 D C -0.062 176.524 176.300 0.475 0.000 1.063 23 D CA 0.216 54.319 54.000 0.172 0.000 0.847 23 D CB 0.200 41.096 40.800 0.160 0.000 0.933 23 D HN 0.416 nan 8.370 nan 0.000 0.513 24 H N -1.056 118.022 119.070 0.014 0.000 2.825 24 H HA 0.343 4.892 4.556 -0.012 0.000 0.226 24 H C 0.711 176.075 175.328 0.061 0.000 1.414 24 H CA -0.356 55.744 56.048 0.086 0.000 1.198 24 H CB 0.842 30.723 29.762 0.198 0.000 2.013 24 H HN 0.045 nan 8.280 nan 0.000 0.530 25 G N 0.697 109.581 108.800 0.139 0.000 2.179 25 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.257 25 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.257 25 G C 1.234 176.173 174.900 0.064 0.000 1.010 25 G CA 0.458 45.606 45.100 0.081 0.000 0.736 25 G HN 1.064 nan 8.290 nan 0.000 0.513 26 G N -1.580 107.252 108.800 0.053 0.000 2.179 26 G HA2 0.151 4.104 3.960 -0.012 0.000 0.260 26 G HA3 0.151 4.104 3.960 -0.012 0.000 0.260 26 G C 0.902 175.835 174.900 0.056 0.000 0.977 26 G CA 1.165 46.283 45.100 0.030 0.000 0.641 26 G HN 2.348 nan 8.290 nan 0.000 0.533 27 A N 0.524 123.409 122.820 0.107 0.000 2.522 27 A HA 0.579 4.892 4.320 -0.012 0.000 0.256 27 A C 1.488 179.183 177.584 0.184 0.000 1.086 27 A CA 0.655 52.774 52.037 0.136 0.000 0.763 27 A CB 0.254 19.359 19.000 0.176 0.000 1.024 27 A HN 0.856 nan 8.150 nan 0.000 0.502 28 L N 3.401 124.702 121.223 0.130 0.000 2.044 28 L HA -0.011 4.322 4.340 -0.012 0.000 0.205 28 L C 0.542 177.515 176.870 0.171 0.000 1.075 28 L CA 1.442 56.373 54.840 0.151 0.000 0.747 28 L CB -0.041 42.064 42.059 0.077 0.000 0.903 28 L HN 0.486 nan 8.230 nan 0.000 0.435 29 V N 1.896 121.842 119.914 0.054 0.000 2.432 29 V HA 0.223 4.336 4.120 -0.012 0.000 0.275 29 V C -2.029 174.003 176.094 -0.103 0.000 1.043 29 V CA -1.453 60.808 62.300 -0.066 0.000 0.925 29 V CB 0.858 32.638 31.823 -0.071 0.000 0.985 29 V HN 0.188 nan 8.190 nan 0.000 0.466 30 P HA 0.203 nan 4.420 nan 0.000 0.268 30 P C -2.510 174.757 177.300 -0.055 0.000 1.205 30 P CA -1.059 61.843 63.100 -0.330 0.000 0.771 30 P CB -0.267 30.991 31.700 -0.736 0.000 0.858 31 P HA 0.085 nan 4.420 nan 0.000 0.274 31 P C -0.688 176.606 177.300 -0.011 0.000 1.231 31 P CA -0.036 63.060 63.100 -0.006 0.000 0.790 31 P CB 0.488 32.150 31.700 -0.064 0.000 0.951 32 V N 2.795 122.662 119.914 -0.078 0.000 2.439 32 V HA 0.111 4.223 4.120 -0.012 0.000 0.282 32 V C -0.127 175.910 176.094 -0.096 0.000 1.039 32 V CA -0.192 62.095 62.300 -0.022 0.000 0.913 32 V CB 0.145 31.953 31.823 -0.026 0.000 0.983 32 V HN 0.411 nan 8.190 nan 0.000 0.460 33 Y N 3.142 123.431 120.300 -0.017 0.000 2.888 33 Y HA 0.333 4.875 4.550 -0.012 0.000 0.341 33 Y C 0.827 176.698 175.900 -0.047 0.000 1.241 33 Y CA -0.293 57.794 58.100 -0.022 0.000 1.440 33 Y CB 0.755 39.229 38.460 0.023 0.000 1.517 33 Y HN 0.635 nan 8.280 nan 0.000 0.518 34 Q N 2.067 121.859 119.800 -0.013 0.000 3.027 34 Q HA 0.200 4.533 4.340 -0.012 0.000 0.260 34 Q C -0.535 175.414 176.000 -0.085 0.000 1.379 34 Q CA 0.034 55.819 55.803 -0.029 0.000 1.038 34 Q CB 0.217 28.937 28.738 -0.029 0.000 1.578 34 Q HN 0.396 nan 8.270 nan 0.000 0.571 35 T N -0.155 114.332 114.554 -0.112 0.000 2.952 35 T HA 0.676 5.019 4.350 -0.012 0.000 0.305 35 T C 0.331 174.892 174.700 -0.231 0.000 1.064 35 T CA 0.078 62.046 62.100 -0.221 0.000 1.008 35 T CB 1.273 69.909 68.868 -0.387 0.000 1.078 35 T HN 0.371 nan 8.240 nan 0.000 0.459 36 A N 3.264 125.956 122.820 -0.212 0.000 1.874 36 A HA 0.321 4.633 4.320 -0.012 0.000 0.214 36 A C 1.339 178.794 177.584 -0.215 0.000 1.189 36 A CA 1.159 53.058 52.037 -0.230 0.000 0.615 36 A CB -0.479 18.428 19.000 -0.155 0.000 0.830 36 A HN 0.719 nan 8.150 nan 0.000 0.443 37 T N -1.917 112.540 114.554 -0.161 0.000 2.930 37 T HA 0.635 4.978 4.350 -0.012 0.000 0.290 37 T C -1.461 173.054 174.700 -0.310 0.000 1.052 37 T CA -0.550 61.567 62.100 0.028 0.000 1.017 37 T CB 0.643 69.609 68.868 0.163 0.000 1.137 37 T HN 0.087 nan 8.240 nan 0.000 0.511 38 F N 0.307 120.272 119.950 0.025 0.000 2.611 38 F HA 0.629 5.149 4.527 -0.012 0.000 0.324 38 F C 0.666 176.305 175.800 -0.270 0.000 1.061 38 F CA -0.698 57.273 58.000 -0.049 0.000 0.954 38 F CB 2.431 41.461 39.000 0.049 0.000 1.301 38 F HN 0.374 nan 8.300 nan 0.000 0.482 39 T N 1.391 115.887 114.554 -0.096 0.000 2.932 39 T HA 0.677 5.020 4.350 -0.012 0.000 0.289 39 T C -1.208 173.308 174.700 -0.307 0.000 1.039 39 T CA -0.432 61.483 62.100 -0.309 0.000 1.024 39 T CB 0.653 69.453 68.868 -0.113 0.000 1.090 39 T HN 0.295 nan 8.240 nan 0.000 0.496 40 F N 2.373 122.386 119.950 0.105 0.000 2.522 40 F HA 0.392 4.911 4.527 -0.013 0.000 0.324 40 F C -0.985 174.784 175.800 -0.052 0.000 1.077 40 F CA -2.093 55.930 58.000 0.039 0.000 0.944 40 F CB 1.410 40.511 39.000 0.169 0.000 1.175 40 F HN 0.438 nan 8.300 nan 0.000 0.468 41 P HA -0.013 nan 4.420 nan 0.000 0.217 41 P C 0.233 177.573 177.300 0.066 0.000 1.151 41 P CA 1.097 64.183 63.100 -0.023 0.000 0.828 41 P CB 0.047 31.659 31.700 -0.146 0.000 0.788 42 T N -3.804 110.827 114.554 0.128 0.000 2.887 42 T HA 0.389 4.732 4.350 -0.012 0.000 0.292 42 T C 1.107 175.906 174.700 0.166 0.000 1.087 42 T CA -0.211 61.969 62.100 0.132 0.000 1.009 42 T CB 1.698 70.624 68.868 0.098 0.000 1.203 42 T HN -0.128 nan 8.240 nan 0.000 0.518 43 V N -0.992 118.990 119.914 0.113 0.000 2.515 43 V HA 0.006 4.119 4.120 -0.012 0.000 0.250 43 V C 2.152 178.233 176.094 -0.022 0.000 1.058 43 V CA 1.630 63.970 62.300 0.067 0.000 1.064 43 V CB -1.333 30.530 31.823 0.066 0.000 0.675 43 V HN 0.864 nan 8.190 nan 0.000 0.461 44 E N -0.007 120.196 120.200 0.005 0.000 2.072 44 E HA -0.139 4.204 4.350 -0.012 0.000 0.191 44 E C 1.953 178.506 176.600 -0.079 0.000 0.985 44 E CA 1.701 58.082 56.400 -0.032 0.000 0.801 44 E CB -0.595 29.104 29.700 -0.001 0.000 0.750 44 E HN 0.812 nan 8.360 nan 0.000 0.452 45 Y N 0.670 120.889 120.300 -0.134 0.000 2.151 45 Y HA -0.234 4.308 4.550 -0.013 0.000 0.284 45 Y C 2.250 177.909 175.900 -0.402 0.000 1.166 45 Y CA 1.973 59.970 58.100 -0.172 0.000 1.163 45 Y CB -0.528 37.897 38.460 -0.058 0.000 0.974 45 Y HN 0.077 nan 8.280 nan 0.000 0.511 46 G N -0.636 107.864 108.800 -0.500 0.000 2.443 46 G HA2 -0.173 3.780 3.960 -0.012 0.000 0.219 46 G HA3 -0.173 3.780 3.960 -0.012 0.000 0.219 46 G C 1.763 176.169 174.900 -0.823 0.000 1.131 46 G CA 0.699 45.016 45.100 -1.305 0.000 0.775 46 G HN 0.614 nan 8.290 nan 0.000 0.547 47 A N 1.413 124.007 122.820 -0.377 0.000 1.877 47 A HA 0.225 4.537 4.320 -0.012 0.000 0.216 47 A C 2.821 180.235 177.584 -0.283 0.000 1.186 47 A CA 2.268 54.194 52.037 -0.185 0.000 0.620 47 A CB -0.863 18.069 19.000 -0.113 0.000 0.822 47 A HN 0.768 nan 8.150 nan 0.000 0.443 48 A N -1.340 121.256 122.820 -0.373 0.000 1.972 48 A HA -0.176 4.136 4.320 -0.012 0.000 0.219 48 A C 2.276 179.569 177.584 -0.485 0.000 1.169 48 A CA 1.680 53.487 52.037 -0.382 0.000 0.635 48 A CB -1.212 17.550 19.000 -0.396 0.000 0.810 48 A HN 0.594 nan 8.150 nan 0.000 0.446 49 C N -1.660 117.200 119.300 -0.734 0.000 2.440 49 C HA -0.018 4.435 4.460 -0.012 0.000 0.278 49 C C 2.396 176.877 174.990 -0.848 0.000 1.295 49 C CA 0.836 59.406 59.018 -0.747 0.000 1.738 49 C CB -1.615 25.643 27.740 -0.802 0.000 1.987 49 C HN 0.687 nan 8.230 nan 0.000 0.492 50 F N 1.023 120.570 119.950 -0.672 0.000 2.367 50 F HA 0.068 4.589 4.527 -0.011 0.000 0.298 50 F C 2.429 178.034 175.800 -0.325 0.000 1.094 50 F CA 0.881 58.483 58.000 -0.664 0.000 1.409 50 F CB -0.552 38.119 39.000 -0.548 0.000 1.064 50 F HN 0.123 nan 8.300 nan 0.000 0.528 51 A N -0.084 122.657 122.820 -0.132 0.000 2.123 51 A HA 0.405 4.717 4.320 -0.012 0.000 0.214 51 A C 2.094 179.626 177.584 -0.085 0.000 1.152 51 A CA 1.120 53.104 52.037 -0.088 0.000 0.728 51 A CB -0.859 18.084 19.000 -0.096 0.000 0.814 51 A HN 0.565 nan 8.150 nan 0.000 0.464 52 G N -1.003 107.729 108.800 -0.114 0.000 2.238 52 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.217 52 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.217 52 G C 0.213 175.051 174.900 -0.104 0.000 0.996 52 G CA 0.383 45.436 45.100 -0.079 0.000 0.632 52 G HN 0.666 nan 8.290 nan 0.000 0.503 53 E N -0.013 120.105 120.200 -0.138 0.000 2.376 53 E HA 0.498 4.841 4.350 -0.012 0.000 0.254 53 E C 1.105 177.582 176.600 -0.205 0.000 1.213 53 E CA 0.023 56.335 56.400 -0.145 0.000 0.945 53 E CB 0.300 29.916 29.700 -0.140 0.000 1.057 53 E HN 0.230 nan 8.360 nan 0.000 0.479 54 Q N -0.091 119.600 119.800 -0.182 0.000 2.329 54 Q HA -0.260 4.073 4.340 -0.012 0.000 0.325 54 Q C -1.360 174.493 176.000 -0.245 0.000 1.228 54 Q CA 0.826 56.503 55.803 -0.210 0.000 0.979 54 Q CB -1.958 26.601 28.738 -0.298 0.000 1.246 54 Q HN 0.495 nan 8.270 nan 0.000 0.470 55 A N -0.275 122.438 122.820 -0.178 0.000 2.546 55 A HA 0.494 4.807 4.320 -0.012 0.000 0.243 55 A C 1.032 178.513 177.584 -0.172 0.000 1.063 55 A CA 0.669 52.599 52.037 -0.178 0.000 0.757 55 A CB 0.189 19.105 19.000 -0.140 0.000 0.991 55 A HN 1.117 nan 8.150 nan 0.000 0.503 56 G N 1.942 110.626 108.800 -0.194 0.000 4.918 56 G HA2 0.496 4.449 3.960 -0.012 0.000 0.220 56 G HA3 0.496 4.449 3.960 -0.012 0.000 0.220 56 G C -0.439 174.405 174.900 -0.092 0.000 2.090 56 G CA 0.041 45.032 45.100 -0.182 0.000 0.632 56 G HN 1.486 nan 8.290 nan 0.000 0.234 57 H N -1.770 117.274 119.070 -0.043 0.000 4.445 57 H HA -0.184 4.365 4.556 -0.013 0.000 0.289 57 H C 0.464 175.871 175.328 0.132 0.000 0.656 57 H CA 1.071 56.955 56.048 -0.274 0.000 0.800 57 H CB -0.803 28.323 29.762 -1.060 0.000 1.122 57 H HN 0.630 nan 8.280 nan 0.000 0.319 58 F N -0.000 120.062 119.950 0.187 0.000 2.640 58 F HA 0.418 4.937 4.527 -0.013 0.000 0.285 58 F C 0.015 176.177 175.800 0.603 0.000 1.031 58 F CA -0.372 57.883 58.000 0.424 0.000 1.240 58 F CB 0.701 39.989 39.000 0.479 0.000 1.011 58 F HN 0.451 nan 8.300 nan 0.000 0.656 59 Y N 0.219 120.577 120.300 0.095 0.000 2.376 59 Y HA 0.356 4.898 4.550 -0.012 0.000 0.321 59 Y C 0.798 176.705 175.900 0.012 0.000 1.189 59 Y CA -0.733 57.449 58.100 0.136 0.000 1.069 59 Y CB 1.934 40.482 38.460 0.147 0.000 1.292 59 Y HN -0.084 nan 8.280 nan 0.000 0.430 60 S N 3.481 119.082 115.700 -0.165 0.000 2.469 60 S HA -0.159 4.303 4.470 -0.012 0.000 0.238 60 S C 1.897 176.414 174.600 -0.140 0.000 0.998 60 S CA 1.449 59.589 58.200 -0.100 0.000 0.957 60 S CB -0.146 63.009 63.200 -0.075 0.000 0.764 60 S HN 0.743 nan 8.310 nan 0.000 0.514 61 R N 0.862 121.245 120.500 -0.195 0.000 2.073 61 R HA -0.086 4.246 4.340 -0.012 0.000 0.234 61 R C 1.835 178.139 176.300 0.008 0.000 1.134 61 R CA 1.527 57.611 56.100 -0.026 0.000 0.952 61 R CB -0.329 30.048 30.300 0.128 0.000 0.850 61 R HN 0.294 nan 8.270 nan 0.000 0.433 62 I N -0.589 119.973 120.570 -0.014 0.000 2.193 62 I HA -0.044 4.119 4.170 -0.012 0.000 0.240 62 I C 0.864 176.922 176.117 -0.099 0.000 1.084 62 I CA 1.123 62.378 61.300 -0.075 0.000 1.365 62 I CB 0.031 37.878 38.000 -0.254 0.000 1.064 62 I HN 0.098 nan 8.210 nan 0.000 0.410 63 S N -0.735 114.881 115.700 -0.140 0.000 2.578 63 S HA 0.465 4.928 4.470 -0.012 0.000 0.272 63 S C -1.583 173.025 174.600 0.014 0.000 1.145 63 S CA -0.815 57.357 58.200 -0.046 0.000 0.835 63 S CB 0.972 64.130 63.200 -0.070 0.000 1.104 63 S HN 0.284 nan 8.310 nan 0.000 0.458 64 N N 2.015 120.707 118.700 -0.013 0.000 2.647 64 N HA 0.305 5.038 4.740 -0.012 0.000 0.259 64 N C -2.781 172.541 175.510 -0.315 0.000 1.098 64 N CA -1.243 51.656 53.050 -0.252 0.000 0.984 64 N CB 2.051 40.526 38.487 -0.021 0.000 1.683 64 N HN 0.262 nan 8.380 nan 0.000 0.501 65 P HA -0.019 nan 4.420 nan 0.000 0.218 65 P C 1.128 178.330 177.300 -0.163 0.000 1.149 65 P CA 1.424 64.267 63.100 -0.427 0.000 0.817 65 P CB 0.270 31.478 31.700 -0.819 0.000 0.785 66 T N -0.144 114.365 114.554 -0.076 0.000 2.746 66 T HA -0.100 4.243 4.350 -0.012 0.000 0.267 66 T C 1.617 176.311 174.700 -0.009 0.000 1.039 66 T CA 1.155 63.269 62.100 0.023 0.000 1.142 66 T CB -0.782 68.138 68.868 0.086 0.000 0.866 66 T HN -0.034 nan 8.240 nan 0.000 0.444 67 L N 1.433 122.648 121.223 -0.014 0.000 2.093 67 L HA 0.027 4.359 4.340 -0.012 0.000 0.208 67 L C 2.123 178.992 176.870 -0.001 0.000 1.085 67 L CA 1.495 56.330 54.840 -0.008 0.000 0.755 67 L CB -0.968 41.089 42.059 -0.004 0.000 0.904 67 L HN 0.322 nan 8.230 nan 0.000 0.435 68 N N -0.851 117.851 118.700 0.003 0.000 2.120 68 N HA -0.211 4.522 4.740 -0.012 0.000 0.188 68 N C 1.753 177.275 175.510 0.020 0.000 1.024 68 N CA 0.733 53.799 53.050 0.025 0.000 0.852 68 N CB -0.149 38.374 38.487 0.061 0.000 1.003 68 N HN 0.142 nan 8.380 nan 0.000 0.424 69 L N 1.303 122.532 121.223 0.009 0.000 1.994 69 L HA -0.093 4.240 4.340 -0.012 0.000 0.208 69 L C 2.039 178.911 176.870 0.003 0.000 1.071 69 L CA 1.295 56.138 54.840 0.006 0.000 0.745 69 L CB -0.872 41.174 42.059 -0.023 0.000 0.892 69 L HN 0.182 nan 8.230 nan 0.000 0.431 70 L N -0.323 120.892 121.223 -0.014 0.000 2.043 70 L HA -0.257 4.075 4.340 -0.012 0.000 0.212 70 L C 2.326 179.194 176.870 -0.003 0.000 1.075 70 L CA 1.990 56.819 54.840 -0.018 0.000 0.752 70 L CB -0.757 41.287 42.059 -0.025 0.000 0.891 70 L HN 0.430 nan 8.230 nan 0.000 0.432 71 E N -0.403 119.801 120.200 0.007 0.000 2.031 71 E HA -0.198 4.144 4.350 -0.012 0.000 0.193 71 E C 2.225 178.843 176.600 0.030 0.000 0.994 71 E CA 1.220 57.628 56.400 0.013 0.000 0.800 71 E CB -0.412 29.298 29.700 0.018 0.000 0.752 71 E HN 0.671 nan 8.360 nan 0.000 0.447 72 A N 1.317 124.171 122.820 0.056 0.000 1.908 72 A HA -0.255 4.057 4.320 -0.012 0.000 0.218 72 A C 2.097 179.786 177.584 0.175 0.000 1.181 72 A CA 1.810 53.916 52.037 0.115 0.000 0.627 72 A CB -0.494 18.575 19.000 0.115 0.000 0.818 72 A HN 0.077 nan 8.150 nan 0.000 0.445 73 R N -1.497 119.091 120.500 0.148 0.000 2.066 73 R HA -0.078 4.255 4.340 -0.012 0.000 0.232 73 R C 2.206 178.483 176.300 -0.038 0.000 1.131 73 R CA 1.686 57.849 56.100 0.104 0.000 0.955 73 R CB -0.249 30.078 30.300 0.045 0.000 0.851 73 R HN 0.405 nan 8.270 nan 0.000 0.432 74 M N 0.001 119.579 119.600 -0.037 0.000 2.159 74 M HA -0.083 4.390 4.480 -0.012 0.000 0.263 74 M C 2.343 178.611 176.300 -0.054 0.000 1.063 74 M CA 1.595 56.855 55.300 -0.065 0.000 1.110 74 M CB -0.923 31.633 32.600 -0.073 0.000 1.374 74 M HN 0.292 nan 8.290 nan 0.000 0.411 75 A N -0.501 122.301 122.820 -0.030 0.000 1.883 75 A HA -0.180 4.132 4.320 -0.012 0.000 0.217 75 A C 2.470 180.004 177.584 -0.085 0.000 1.186 75 A CA 2.367 54.387 52.037 -0.028 0.000 0.624 75 A CB -1.019 17.983 19.000 0.003 0.000 0.822 75 A HN 0.502 nan 8.150 nan 0.000 0.444 76 S N -0.931 114.659 115.700 -0.182 0.000 2.370 76 S HA -0.128 4.335 4.470 -0.012 0.000 0.226 76 S C 1.874 176.329 174.600 -0.242 0.000 1.033 76 S CA 1.587 59.581 58.200 -0.344 0.000 1.011 76 S CB -0.381 62.342 63.200 -0.796 0.000 0.852 76 S HN 0.275 nan 8.310 nan 0.000 0.457 77 L N 1.864 122.958 121.223 -0.214 0.000 2.056 77 L HA 0.137 4.470 4.340 -0.012 0.000 0.207 77 L C 2.529 179.426 176.870 0.044 0.000 1.078 77 L CA 1.669 56.404 54.840 -0.175 0.000 0.749 77 L CB -1.131 40.816 42.059 -0.187 0.000 0.901 77 L HN 0.329 nan 8.230 nan 0.000 0.433 78 E N -0.474 119.744 120.200 0.030 0.000 2.482 78 E HA 0.034 4.377 4.350 -0.012 0.000 0.196 78 E C 1.334 177.954 176.600 0.033 0.000 1.047 78 E CA 0.727 57.168 56.400 0.067 0.000 0.869 78 E CB -0.038 29.706 29.700 0.073 0.000 0.836 78 E HN 0.507 nan 8.360 nan 0.000 0.520 79 G N 1.390 110.187 108.800 -0.004 0.000 2.179 79 G HA2 -0.262 3.690 3.960 -0.012 0.000 0.257 79 G HA3 -0.262 3.690 3.960 -0.012 0.000 0.257 79 G C 0.545 175.439 174.900 -0.011 0.000 1.010 79 G CA 0.334 45.424 45.100 -0.016 0.000 0.736 79 G HN 0.481 nan 8.290 nan 0.000 0.513 80 G N -1.396 107.399 108.800 -0.008 0.000 2.522 80 G HA2 0.611 4.564 3.960 -0.012 0.000 0.304 80 G HA3 0.611 4.564 3.960 -0.012 0.000 0.304 80 G C 0.632 175.531 174.900 -0.002 0.000 1.210 80 G CA 0.236 45.336 45.100 -0.001 0.000 0.960 80 G HN 0.303 nan 8.290 nan 0.000 0.497 81 E N -0.505 119.698 120.200 0.006 0.000 2.158 81 E HA 0.244 4.587 4.350 -0.012 0.000 0.191 81 E C 0.932 177.543 176.600 0.019 0.000 0.982 81 E CA 0.897 57.304 56.400 0.012 0.000 0.823 81 E CB 0.268 29.975 29.700 0.012 0.000 0.766 81 E HN 0.461 nan 8.360 nan 0.000 0.468 82 A N 0.521 123.352 122.820 0.018 0.000 2.572 82 A HA 0.679 4.992 4.320 -0.012 0.000 0.295 82 A C -0.494 177.104 177.584 0.022 0.000 1.072 82 A CA -0.244 51.806 52.037 0.022 0.000 0.691 82 A CB 1.927 20.939 19.000 0.020 0.000 1.291 82 A HN 0.118 nan 8.150 nan 0.000 0.404 83 G N -0.350 108.464 108.800 0.023 0.000 2.569 83 G HA2 0.671 4.624 3.960 -0.012 0.000 0.300 83 G HA3 0.671 4.624 3.960 -0.012 0.000 0.300 83 G C -1.540 173.373 174.900 0.022 0.000 1.269 83 G CA -0.596 44.517 45.100 0.022 0.000 0.959 83 G HN 0.900 nan 8.290 nan 0.000 0.478 84 L N 0.058 121.295 121.223 0.023 0.000 2.445 84 L HA 0.752 5.084 4.340 -0.012 0.000 0.262 84 L C -0.566 176.317 176.870 0.020 0.000 0.974 84 L CA -1.046 53.808 54.840 0.023 0.000 0.822 84 L CB 2.221 44.297 42.059 0.029 0.000 1.339 84 L HN 0.759 nan 8.230 nan 0.000 0.409 85 A N 4.321 127.151 122.820 0.015 0.000 2.342 85 A HA 0.873 5.186 4.320 -0.012 0.000 0.323 85 A C -1.392 176.200 177.584 0.014 0.000 1.125 85 A CA -0.370 51.674 52.037 0.012 0.000 0.785 85 A CB 1.507 20.509 19.000 0.004 0.000 1.221 85 A HN 0.501 nan 8.150 nan 0.000 0.463 86 L N 0.594 121.827 121.223 0.016 0.000 2.322 86 L HA 0.714 5.047 4.340 -0.012 0.000 0.252 86 L C 1.419 178.299 176.870 0.016 0.000 1.055 86 L CA -0.051 54.799 54.840 0.017 0.000 0.849 86 L CB 1.273 43.343 42.059 0.020 0.000 1.446 86 L HN 0.732 nan 8.230 nan 0.000 0.416 87 A N -0.373 122.456 122.820 0.016 0.000 2.119 87 A HA 0.321 4.634 4.320 -0.012 0.000 0.217 87 A C 0.664 178.260 177.584 0.020 0.000 1.153 87 A CA 1.311 53.358 52.037 0.018 0.000 0.692 87 A CB -0.503 18.508 19.000 0.018 0.000 0.799 87 A HN 0.747 nan 8.150 nan 0.000 0.458 88 S N -4.736 110.974 115.700 0.017 0.000 2.611 88 S HA 0.503 4.966 4.470 -0.012 0.000 0.268 88 S C 0.971 175.576 174.600 0.009 0.000 1.156 88 S CA 0.070 58.279 58.200 0.016 0.000 0.817 88 S CB 0.683 63.895 63.200 0.021 0.000 1.122 88 S HN 0.777 nan 8.310 nan 0.000 0.466 89 G N 1.099 109.899 108.800 -0.002 0.000 2.491 89 G HA2 -0.182 3.771 3.960 -0.012 0.000 0.218 89 G HA3 -0.182 3.771 3.960 -0.012 0.000 0.218 89 G C 1.218 176.102 174.900 -0.027 0.000 1.180 89 G CA 1.401 46.488 45.100 -0.021 0.000 0.774 89 G HN 0.597 nan 8.290 nan 0.000 0.562 90 M N 1.285 120.872 119.600 -0.021 0.000 2.267 90 M HA -0.022 4.451 4.480 -0.012 0.000 0.263 90 M C 2.728 178.980 176.300 -0.080 0.000 1.063 90 M CA 1.052 56.327 55.300 -0.041 0.000 1.090 90 M CB -1.615 30.985 32.600 0.000 0.000 1.392 90 M HN 0.295 nan 8.290 nan 0.000 0.422 91 G N -0.200 108.579 108.800 -0.035 0.000 2.402 91 G HA2 -0.046 3.906 3.960 -0.012 0.000 0.216 91 G HA3 -0.046 3.906 3.960 -0.012 0.000 0.216 91 G C 1.680 176.568 174.900 -0.020 0.000 1.162 91 G CA 1.058 46.143 45.100 -0.024 0.000 0.777 91 G HN 0.537 nan 8.290 nan 0.000 0.539 92 A N 0.568 123.385 122.820 -0.006 0.000 1.902 92 A HA 0.048 4.360 4.320 -0.012 0.000 0.217 92 A C 2.388 179.975 177.584 0.005 0.000 1.181 92 A CA 1.396 53.442 52.037 0.014 0.000 0.623 92 A CB -0.302 18.718 19.000 0.035 0.000 0.818 92 A HN 0.385 nan 8.150 nan 0.000 0.443 93 I N -0.254 120.297 120.570 -0.032 0.000 2.400 93 I HA -0.153 4.009 4.170 -0.012 0.000 0.248 93 I C 2.841 178.851 176.117 -0.178 0.000 1.109 93 I CA 1.575 62.849 61.300 -0.044 0.000 1.425 93 I CB -0.449 37.519 38.000 -0.053 0.000 1.094 93 I HN 0.503 nan 8.210 nan 0.000 0.425 94 T N -2.004 112.332 114.554 -0.363 0.000 2.737 94 T HA -0.127 4.216 4.350 -0.012 0.000 0.265 94 T C 2.017 176.671 174.700 -0.076 0.000 1.038 94 T CA 1.625 63.360 62.100 -0.608 0.000 1.144 94 T CB -0.635 67.840 68.868 -0.654 0.000 0.866 94 T HN 0.156 nan 8.240 nan 0.000 0.434 95 S N 1.194 116.912 115.700 0.031 0.000 2.399 95 S HA -0.092 4.370 4.470 -0.012 0.000 0.231 95 S C 2.292 176.962 174.600 0.116 0.000 1.022 95 S CA 1.567 59.840 58.200 0.123 0.000 0.983 95 S CB -0.864 62.380 63.200 0.073 0.000 0.803 95 S HN 0.679 nan 8.310 nan 0.000 0.480 96 T N 2.704 117.296 114.554 0.063 0.000 2.701 96 T HA 0.087 4.429 4.350 -0.012 0.000 0.263 96 T C 1.774 176.521 174.700 0.077 0.000 1.040 96 T CA 0.970 63.112 62.100 0.069 0.000 1.147 96 T CB -0.363 68.545 68.868 0.066 0.000 0.865 96 T HN 0.247 nan 8.240 nan 0.000 0.426 97 L N -1.088 120.162 121.223 0.044 0.000 2.072 97 L HA 0.006 4.338 4.340 -0.012 0.000 0.205 97 L C 2.468 179.377 176.870 0.064 0.000 1.079 97 L CA 1.202 56.053 54.840 0.018 0.000 0.752 97 L CB -0.589 41.458 42.059 -0.021 0.000 0.906 97 L HN 0.371 nan 8.230 nan 0.000 0.436 98 W N 0.411 121.789 121.300 0.130 0.000 2.331 98 W HA -0.240 4.413 4.660 -0.012 0.000 0.291 98 W C 2.590 179.129 176.519 0.033 0.000 1.214 98 W CA 1.222 58.615 57.345 0.079 0.000 1.228 98 W CB -0.395 29.090 29.460 0.041 0.000 1.135 98 W HN 0.077 nan 8.180 nan 0.000 0.537 99 T N 0.325 115.033 114.554 0.257 0.000 2.851 99 T HA -0.071 4.272 4.350 -0.012 0.000 0.262 99 T C 1.704 176.473 174.700 0.115 0.000 1.043 99 T CA 0.929 63.123 62.100 0.157 0.000 1.140 99 T CB -0.323 68.614 68.868 0.115 0.000 0.872 99 T HN 0.061 nan 8.240 nan 0.000 0.446 100 L N 0.028 121.309 121.223 0.097 0.000 2.341 100 L HA 0.295 4.627 4.340 -0.012 0.000 0.214 100 L C 0.363 177.267 176.870 0.057 0.000 1.115 100 L CA 0.454 55.334 54.840 0.065 0.000 0.820 100 L CB -0.053 42.037 42.059 0.052 0.000 0.944 100 L HN 0.155 nan 8.230 nan 0.000 0.452 101 L N -0.325 120.937 121.223 0.066 0.000 2.333 101 L HA 0.565 4.898 4.340 -0.012 0.000 0.269 101 L C -0.348 176.573 176.870 0.085 0.000 1.010 101 L CA -0.769 54.100 54.840 0.048 0.000 0.818 101 L CB 1.709 43.764 42.059 -0.005 0.000 1.306 101 L HN -0.056 nan 8.230 nan 0.000 0.430 102 R N 0.896 121.437 120.500 0.068 0.000 2.799 102 R HA 0.464 4.797 4.340 -0.012 0.000 0.270 102 R C -2.744 173.601 176.300 0.074 0.000 1.010 102 R CA -2.521 53.630 56.100 0.085 0.000 0.916 102 R CB 1.523 31.864 30.300 0.069 0.000 1.228 102 R HN 0.193 nan 8.270 nan 0.000 0.469 103 P HA 0.111 nan 4.420 nan 0.000 0.262 103 P C 0.575 177.904 177.300 0.048 0.000 1.199 103 P CA 1.112 64.258 63.100 0.077 0.000 0.763 103 P CB 0.371 32.127 31.700 0.093 0.000 0.790 104 G N 2.469 111.289 108.800 0.034 0.000 2.307 104 G HA2 -0.166 3.787 3.960 -0.012 0.000 0.210 104 G HA3 -0.166 3.787 3.960 -0.012 0.000 0.210 104 G C -0.058 174.853 174.900 0.019 0.000 1.005 104 G CA -0.445 44.670 45.100 0.025 0.000 0.634 104 G HN 0.485 nan 8.290 nan 0.000 0.496 105 D N 1.219 121.630 120.400 0.019 0.000 2.382 105 D HA 0.506 5.139 4.640 -0.012 0.000 0.240 105 D C 0.470 176.768 176.300 -0.004 0.000 1.146 105 D CA 0.394 54.401 54.000 0.012 0.000 0.897 105 D CB 1.242 42.050 40.800 0.013 0.000 1.197 105 D HN 0.622 nan 8.370 nan 0.000 0.432 106 E N -0.007 120.189 120.200 -0.006 0.000 2.244 106 E HA 0.573 4.916 4.350 -0.012 0.000 0.266 106 E C -1.702 174.878 176.600 -0.032 0.000 0.914 106 E CA -0.936 55.450 56.400 -0.023 0.000 0.794 106 E CB 2.098 31.794 29.700 -0.006 0.000 1.210 106 E HN 0.144 nan 8.360 nan 0.000 0.414 107 V N 5.222 125.097 119.914 -0.064 0.000 2.588 107 V HA 0.457 4.570 4.120 -0.012 0.000 0.304 107 V C -1.169 174.883 176.094 -0.070 0.000 1.042 107 V CA -0.639 61.622 62.300 -0.065 0.000 0.877 107 V CB 1.449 33.206 31.823 -0.109 0.000 0.996 107 V HN 0.685 nan 8.190 nan 0.000 0.425 108 L N 6.934 128.141 121.223 -0.027 0.000 2.325 108 L HA 0.638 4.971 4.340 -0.012 0.000 0.279 108 L C -0.705 176.162 176.870 -0.004 0.000 1.054 108 L CA -0.514 54.311 54.840 -0.025 0.000 0.804 108 L CB 1.531 43.592 42.059 0.004 0.000 1.200 108 L HN 0.471 nan 8.230 nan 0.000 0.436 109 L N 1.210 122.391 121.223 -0.071 0.000 2.370 109 L HA 0.624 4.956 4.340 -0.012 0.000 0.266 109 L C 0.616 177.503 176.870 0.027 0.000 1.002 109 L CA -0.815 53.991 54.840 -0.057 0.000 0.818 109 L CB 1.804 43.631 42.059 -0.386 0.000 1.325 109 L HN 0.636 nan 8.230 nan 0.000 0.418 110 G N 0.389 109.290 108.800 0.169 0.000 2.630 110 G HA2 -0.028 3.925 3.960 -0.012 0.000 0.236 110 G HA3 -0.028 3.925 3.960 -0.012 0.000 0.236 110 G C 0.657 175.738 174.900 0.300 0.000 1.248 110 G CA -0.343 44.867 45.100 0.183 0.000 0.844 110 G HN 0.821 nan 8.290 nan 0.000 0.588 111 N N -0.537 118.347 118.700 0.305 0.000 2.149 111 N HA -0.101 4.632 4.740 -0.012 0.000 0.188 111 N C 1.199 176.961 175.510 0.419 0.000 1.019 111 N CA 1.719 54.994 53.050 0.375 0.000 0.857 111 N CB -0.270 38.351 38.487 0.223 0.000 0.997 111 N HN 0.683 nan 8.380 nan 0.000 0.426 112 T N -1.312 113.439 114.554 0.327 0.000 2.861 112 T HA 0.723 5.066 4.350 -0.012 0.000 0.287 112 T C -0.183 174.685 174.700 0.281 0.000 1.003 112 T CA -0.868 61.390 62.100 0.263 0.000 0.977 112 T CB 2.135 71.095 68.868 0.154 0.000 0.996 112 T HN -0.110 nan 8.240 nan 0.000 0.448 113 L N 1.306 122.708 121.223 0.299 0.000 2.256 113 L HA 0.584 4.917 4.340 -0.012 0.000 0.261 113 L C -0.466 176.546 176.870 0.235 0.000 1.022 113 L CA -1.756 53.266 54.840 0.303 0.000 0.828 113 L CB 1.401 43.690 42.059 0.384 0.000 1.374 113 L HN 0.739 nan 8.230 nan 0.000 0.436 114 Y N 0.285 120.664 120.300 0.131 0.000 2.610 114 Y HA 0.087 4.630 4.550 -0.012 0.000 0.332 114 Y C 1.277 177.245 175.900 0.112 0.000 1.201 114 Y CA 0.575 58.736 58.100 0.101 0.000 1.465 114 Y CB 1.389 39.909 38.460 0.100 0.000 1.283 114 Y HN 0.680 nan 8.280 nan 0.000 0.563 115 G N 3.092 111.622 108.800 -0.449 0.000 2.556 115 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.220 115 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.220 115 G C 1.346 176.161 174.900 -0.143 0.000 1.156 115 G CA 1.406 46.298 45.100 -0.348 0.000 0.766 115 G HN 0.795 nan 8.290 nan 0.000 0.583 116 C N 0.019 119.208 119.300 -0.186 0.000 2.485 116 C HA 0.143 4.596 4.460 -0.012 0.000 0.277 116 C C 3.140 178.268 174.990 0.229 0.000 1.376 116 C CA 1.027 60.104 59.018 0.098 0.000 1.759 116 C CB -0.747 27.103 27.740 0.183 0.000 1.970 116 C HN 0.452 nan 8.230 nan 0.000 0.509 117 T N 1.108 115.851 114.554 0.314 0.000 2.746 117 T HA -0.193 4.150 4.350 -0.012 0.000 0.267 117 T C 1.493 176.284 174.700 0.152 0.000 1.039 117 T CA 1.604 63.842 62.100 0.229 0.000 1.142 117 T CB -0.411 68.607 68.868 0.250 0.000 0.866 117 T HN 0.578 nan 8.240 nan 0.000 0.444 118 F N 1.721 121.696 119.950 0.042 0.000 2.186 118 F HA 0.061 4.580 4.527 -0.012 0.000 0.299 118 F C 2.362 178.147 175.800 -0.025 0.000 1.090 118 F CA 0.992 59.004 58.000 0.019 0.000 1.307 118 F CB -0.287 38.689 39.000 -0.040 0.000 1.019 118 F HN 0.134 nan 8.300 nan 0.000 0.489 119 A N -0.252 122.665 122.820 0.161 0.000 1.930 119 A HA -0.102 4.211 4.320 -0.012 0.000 0.215 119 A C 2.001 179.624 177.584 0.064 0.000 1.176 119 A CA 1.022 53.105 52.037 0.076 0.000 0.632 119 A CB -1.388 17.715 19.000 0.171 0.000 0.819 119 A HN 0.508 nan 8.150 nan 0.000 0.445 120 F N 0.881 120.801 119.950 -0.050 0.000 2.095 120 F HA -0.154 4.366 4.527 -0.012 0.000 0.298 120 F C 1.804 177.482 175.800 -0.203 0.000 1.104 120 F CA 1.644 59.587 58.000 -0.094 0.000 1.232 120 F CB -0.615 38.301 39.000 -0.139 0.000 0.987 120 F HN 0.144 nan 8.300 nan 0.000 0.475 121 L N -0.618 120.285 121.223 -0.534 0.000 1.994 121 L HA -0.251 4.082 4.340 -0.012 0.000 0.208 121 L C 2.798 179.266 176.870 -0.670 0.000 1.071 121 L CA 1.634 56.005 54.840 -0.782 0.000 0.745 121 L CB -0.936 40.709 42.059 -0.691 0.000 0.892 121 L HN 0.197 nan 8.230 nan 0.000 0.431 122 H N -1.680 117.055 119.070 -0.558 0.000 2.415 122 H HA -0.004 4.545 4.556 -0.012 0.000 0.297 122 H C 1.590 176.799 175.328 -0.198 0.000 1.048 122 H CA 1.117 56.881 56.048 -0.474 0.000 1.365 122 H CB 0.321 29.654 29.762 -0.715 0.000 1.421 122 H HN 0.391 nan 8.280 nan 0.000 0.533 123 H N -1.156 117.914 119.070 0.000 0.000 2.652 123 H HA 0.244 4.792 4.556 -0.012 0.000 0.274 123 H C 1.610 176.983 175.328 0.074 0.000 1.021 123 H CA 0.504 56.582 56.048 0.049 0.000 1.187 123 H CB 0.646 30.464 29.762 0.093 0.000 1.505 123 H HN 0.351 nan 8.280 nan 0.000 0.530 124 G N 0.258 109.121 108.800 0.106 0.000 2.560 124 G HA2 0.038 3.991 3.960 -0.012 0.000 0.212 124 G HA3 0.038 3.991 3.960 -0.012 0.000 0.212 124 G C 1.311 176.291 174.900 0.134 0.000 2.038 124 G CA 0.059 45.281 45.100 0.203 0.000 0.728 124 G HN 0.241 nan 8.290 nan 0.000 0.784 125 I N 1.571 121.842 120.570 -0.499 0.000 2.335 125 I HA -0.057 4.106 4.170 -0.012 0.000 0.251 125 I C 2.506 178.512 176.117 -0.185 0.000 1.129 125 I CA 1.930 62.915 61.300 -0.526 0.000 1.402 125 I CB -0.155 37.016 38.000 -1.381 0.000 1.069 125 I HN 0.290 nan 8.210 nan 0.000 0.424 126 G N 0.043 108.676 108.800 -0.279 0.000 2.418 126 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.217 126 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.217 126 G C 1.356 176.227 174.900 -0.048 0.000 1.158 126 G CA 0.655 45.645 45.100 -0.184 0.000 0.771 126 G HN 0.555 nan 8.290 nan 0.000 0.545 127 E N -0.429 119.766 120.200 -0.009 0.000 2.526 127 E HA 0.061 4.403 4.350 -0.012 0.000 0.198 127 E C 0.175 176.627 176.600 -0.246 0.000 1.091 127 E CA -0.056 56.287 56.400 -0.095 0.000 0.880 127 E CB -0.082 29.547 29.700 -0.119 0.000 0.873 127 E HN 0.537 nan 8.360 nan 0.000 0.527 128 F N 0.152 120.125 119.950 0.038 0.000 2.772 128 F HA 0.281 4.800 4.527 -0.012 0.000 0.302 128 F C 1.260 177.089 175.800 0.049 0.000 1.136 128 F CA -0.150 57.900 58.000 0.083 0.000 1.322 128 F CB 1.176 40.297 39.000 0.202 0.000 0.967 128 F HN 0.018 nan 8.300 nan 0.000 0.513 129 G N 0.574 109.431 108.800 0.096 0.000 2.137 129 G HA2 -0.226 3.726 3.960 -0.012 0.000 0.237 129 G HA3 -0.226 3.726 3.960 -0.012 0.000 0.237 129 G C -0.336 174.592 174.900 0.046 0.000 1.002 129 G CA 0.022 45.159 45.100 0.062 0.000 0.702 129 G HN 0.171 nan 8.290 nan 0.000 0.515 130 V N 1.003 120.930 119.914 0.022 0.000 2.435 130 V HA 0.435 4.547 4.120 -0.012 0.000 0.290 130 V C 0.590 176.643 176.094 -0.068 0.000 1.030 130 V CA -0.862 61.421 62.300 -0.027 0.000 0.881 130 V CB 1.727 33.507 31.823 -0.073 0.000 0.983 130 V HN 0.290 nan 8.190 nan 0.000 0.445 131 K N 5.442 125.808 120.400 -0.056 0.000 2.205 131 K HA 0.614 4.927 4.320 -0.012 0.000 0.279 131 K C -1.056 175.485 176.600 -0.099 0.000 1.027 131 K CA -0.323 55.929 56.287 -0.058 0.000 0.932 131 K CB 1.141 33.627 32.500 -0.024 0.000 1.032 131 K HN 0.464 nan 8.250 nan 0.000 0.466 132 L N 2.690 123.844 121.223 -0.115 0.000 2.346 132 L HA 0.598 4.931 4.340 -0.012 0.000 0.274 132 L C -0.115 176.719 176.870 -0.059 0.000 1.007 132 L CA -0.888 53.849 54.840 -0.171 0.000 0.818 132 L CB 1.625 43.481 42.059 -0.338 0.000 1.284 132 L HN 0.505 nan 8.230 nan 0.000 0.424 133 R N 0.572 121.034 120.500 -0.064 0.000 2.515 133 R HA 0.378 4.711 4.340 -0.012 0.000 0.278 133 R C -1.515 174.795 176.300 0.017 0.000 1.107 133 R CA -0.929 55.195 56.100 0.039 0.000 0.945 133 R CB 1.581 31.903 30.300 0.036 0.000 1.219 133 R HN 0.632 nan 8.270 nan 0.000 0.434 134 H N 1.895 121.017 119.070 0.086 0.000 2.652 134 H HA 0.312 4.861 4.556 -0.012 0.000 0.298 134 H C -0.136 175.243 175.328 0.086 0.000 1.076 134 H CA -0.034 56.081 56.048 0.112 0.000 1.360 134 H CB 1.054 30.921 29.762 0.174 0.000 1.421 134 H HN 0.154 nan 8.280 nan 0.000 0.464 135 V N 1.369 121.366 119.914 0.137 0.000 3.019 135 V HA 0.187 4.300 4.120 -0.012 0.000 0.317 135 V C 0.283 176.424 176.094 0.078 0.000 1.094 135 V CA -1.184 61.169 62.300 0.089 0.000 1.000 135 V CB 2.184 34.023 31.823 0.026 0.000 1.060 135 V HN 0.659 nan 8.190 nan 0.000 0.443 136 D N 1.890 122.326 120.400 0.059 0.000 2.316 136 D HA 0.229 4.862 4.640 -0.012 0.000 0.245 136 D C 0.389 176.659 176.300 -0.050 0.000 1.171 136 D CA -0.286 53.753 54.000 0.066 0.000 0.856 136 D CB 1.447 42.308 40.800 0.102 0.000 1.090 136 D HN 0.406 nan 8.370 nan 0.000 0.476 137 M N 3.079 122.576 119.600 -0.173 0.000 2.505 137 M HA 0.117 4.589 4.480 -0.012 0.000 0.230 137 M C 1.237 177.323 176.300 -0.357 0.000 1.153 137 M CA -0.063 55.025 55.300 -0.353 0.000 0.997 137 M CB 0.081 32.257 32.600 -0.706 0.000 1.606 137 M HN 0.452 nan 8.290 nan 0.000 0.481 138 A N -0.390 122.273 122.820 -0.261 0.000 2.095 138 A HA 0.001 4.314 4.320 -0.012 0.000 0.212 138 A C 0.888 178.415 177.584 -0.096 0.000 1.162 138 A CA 0.432 52.355 52.037 -0.190 0.000 0.753 138 A CB -0.034 18.863 19.000 -0.171 0.000 0.840 138 A HN 0.310 nan 8.150 nan 0.000 0.468 139 D N 0.860 121.221 120.400 -0.065 0.000 2.483 139 D HA 0.298 4.930 4.640 -0.012 0.000 0.220 139 D C 0.959 177.227 176.300 -0.054 0.000 1.173 139 D CA -0.171 53.806 54.000 -0.039 0.000 0.964 139 D CB 0.192 40.986 40.800 -0.009 0.000 1.046 139 D HN 0.309 nan 8.370 nan 0.000 0.517 140 L N 2.105 123.294 121.223 -0.057 0.000 2.191 140 L HA -0.191 4.142 4.340 -0.012 0.000 0.212 140 L C 2.381 179.224 176.870 -0.045 0.000 1.103 140 L CA 0.909 55.714 54.840 -0.059 0.000 0.769 140 L CB -0.179 41.849 42.059 -0.051 0.000 0.908 140 L HN 0.379 nan 8.230 nan 0.000 0.438 141 Q N -0.076 119.706 119.800 -0.030 0.000 2.020 141 Q HA -0.121 4.212 4.340 -0.012 0.000 0.198 141 Q C 2.557 178.546 176.000 -0.019 0.000 0.974 141 Q CA 1.386 57.177 55.803 -0.020 0.000 0.829 141 Q CB -0.245 28.486 28.738 -0.011 0.000 0.894 141 Q HN 0.537 nan 8.270 nan 0.000 0.433 142 A N 1.117 123.927 122.820 -0.016 0.000 1.986 142 A HA -0.213 4.100 4.320 -0.012 0.000 0.220 142 A C 2.044 179.617 177.584 -0.019 0.000 1.171 142 A CA 1.341 53.372 52.037 -0.010 0.000 0.640 142 A CB -0.599 18.400 19.000 -0.002 0.000 0.811 142 A HN 0.337 nan 8.150 nan 0.000 0.451 143 L N -0.326 120.874 121.223 -0.039 0.000 2.007 143 L HA -0.075 4.258 4.340 -0.012 0.000 0.205 143 L C 2.250 179.076 176.870 -0.073 0.000 1.073 143 L CA 2.717 57.522 54.840 -0.058 0.000 0.744 143 L CB -0.797 41.213 42.059 -0.083 0.000 0.898 143 L HN 0.409 nan 8.230 nan 0.000 0.435 144 E N 0.209 120.362 120.200 -0.079 0.000 2.169 144 E HA -0.258 4.085 4.350 -0.012 0.000 0.202 144 E C 1.879 178.460 176.600 -0.032 0.000 1.016 144 E CA 1.742 58.094 56.400 -0.080 0.000 0.817 144 E CB -0.427 29.248 29.700 -0.041 0.000 0.736 144 E HN 0.589 nan 8.360 nan 0.000 0.462 145 A N -0.927 121.884 122.820 -0.015 0.000 2.238 145 A HA 0.347 4.660 4.320 -0.012 0.000 0.208 145 A C 1.929 179.519 177.584 0.010 0.000 1.177 145 A CA 1.117 53.158 52.037 0.006 0.000 0.804 145 A CB -0.161 18.842 19.000 0.006 0.000 0.823 145 A HN 0.307 nan 8.150 nan 0.000 0.482 146 A N -1.381 121.438 122.820 -0.001 0.000 2.259 146 A HA 0.427 4.740 4.320 -0.012 0.000 0.213 146 A C 0.863 178.453 177.584 0.010 0.000 1.209 146 A CA -0.186 51.855 52.037 0.008 0.000 0.910 146 A CB -0.132 18.872 19.000 0.006 0.000 0.946 146 A HN 0.336 nan 8.150 nan 0.000 0.497 147 M N 1.947 121.541 119.600 -0.011 0.000 2.248 147 M HA 0.149 4.622 4.480 -0.012 0.000 0.343 147 M C 0.589 176.950 176.300 0.102 0.000 1.243 147 M CA 0.818 56.127 55.300 0.015 0.000 1.025 147 M CB -0.381 32.134 32.600 -0.143 0.000 1.759 147 M HN 0.524 nan 8.290 nan 0.000 0.452 148 T N 0.276 114.899 114.554 0.114 0.000 2.887 148 T HA 0.627 4.970 4.350 -0.012 0.000 0.292 148 T C -2.067 172.697 174.700 0.107 0.000 1.087 148 T CA -1.397 60.761 62.100 0.096 0.000 1.009 148 T CB 2.072 70.972 68.868 0.054 0.000 1.203 148 T HN 0.450 nan 8.240 nan 0.000 0.518 149 P HA 0.076 nan 4.420 nan 0.000 0.222 149 P C 1.216 178.538 177.300 0.037 0.000 1.147 149 P CA 0.723 63.842 63.100 0.032 0.000 0.790 149 P CB -0.330 31.372 31.700 0.003 0.000 0.780 150 A N -0.517 122.325 122.820 0.037 0.000 2.238 150 A HA 0.076 4.389 4.320 -0.012 0.000 0.208 150 A C 0.920 178.525 177.584 0.035 0.000 1.177 150 A CA 0.402 52.457 52.037 0.031 0.000 0.804 150 A CB -1.154 17.860 19.000 0.023 0.000 0.823 150 A HN 0.132 nan 8.150 nan 0.000 0.482 151 T N 0.764 115.349 114.554 0.052 0.000 2.738 151 T HA 0.185 4.528 4.350 -0.012 0.000 0.293 151 T C 1.164 175.895 174.700 0.050 0.000 0.913 151 T CA -0.206 61.923 62.100 0.048 0.000 1.103 151 T CB 0.795 69.698 68.868 0.059 0.000 0.880 151 T HN 0.270 nan 8.240 nan 0.000 0.526 152 R N 2.189 122.709 120.500 0.033 0.000 2.195 152 R HA 0.252 4.584 4.340 -0.012 0.000 0.197 152 R C -0.005 176.315 176.300 0.034 0.000 0.990 152 R CA 0.466 56.587 56.100 0.034 0.000 1.048 152 R CB 0.597 30.913 30.300 0.026 0.000 0.997 152 R HN 0.406 nan 8.270 nan 0.000 0.502 153 V N 1.830 121.761 119.914 0.027 0.000 2.760 153 V HA 0.423 4.536 4.120 -0.012 0.000 0.309 153 V C -0.537 175.586 176.094 0.049 0.000 1.077 153 V CA -0.717 61.605 62.300 0.037 0.000 0.910 153 V CB 2.771 34.613 31.823 0.032 0.000 1.008 153 V HN -0.001 nan 8.190 nan 0.000 0.424 154 I N 4.698 125.311 120.570 0.072 0.000 2.355 154 I HA 0.449 4.612 4.170 -0.012 0.000 0.288 154 I C -1.247 174.955 176.117 0.141 0.000 0.999 154 I CA -0.577 60.795 61.300 0.120 0.000 1.163 154 I CB 1.232 39.316 38.000 0.140 0.000 1.316 154 I HN 0.661 nan 8.210 nan 0.000 0.454 155 Y N 8.963 129.284 120.300 0.035 0.000 2.376 155 Y HA 0.701 5.244 4.550 -0.012 0.000 0.340 155 Y C -1.119 174.827 175.900 0.077 0.000 0.965 155 Y CA -0.832 57.234 58.100 -0.055 0.000 1.078 155 Y CB 1.348 39.763 38.460 -0.074 0.000 1.193 155 Y HN 0.490 nan 8.280 nan 0.000 0.452 156 F N 1.446 121.159 119.950 -0.395 0.000 2.773 156 F HA 0.641 5.160 4.527 -0.012 0.000 0.314 156 F C -1.745 173.844 175.800 -0.352 0.000 1.160 156 F CA -1.370 56.505 58.000 -0.208 0.000 0.920 156 F CB 1.138 40.078 39.000 -0.099 0.000 1.323 156 F HN 0.353 nan 8.300 nan 0.000 0.457 157 E N 0.307 120.541 120.200 0.055 0.000 2.222 157 E HA 0.640 4.983 4.350 -0.012 0.000 0.272 157 E C -1.284 175.386 176.600 0.116 0.000 0.982 157 E CA -1.186 55.190 56.400 -0.040 0.000 0.842 157 E CB 1.907 31.566 29.700 -0.069 0.000 1.144 157 E HN 0.661 nan 8.360 nan 0.000 0.397 158 S N 2.030 117.740 115.700 0.017 0.000 2.599 158 S HA 0.323 4.785 4.470 -0.012 0.000 0.269 158 S C -2.834 171.768 174.600 0.004 0.000 1.135 158 S CA -1.353 56.875 58.200 0.047 0.000 1.027 158 S CB 0.648 63.931 63.200 0.138 0.000 1.129 158 S HN 0.170 nan 8.310 nan 0.000 0.458 159 P HA 0.376 nan 4.420 nan 0.000 0.270 159 P C -1.019 176.242 177.300 -0.065 0.000 1.223 159 P CA -0.242 62.878 63.100 0.033 0.000 0.785 159 P CB 0.500 32.268 31.700 0.113 0.000 0.923 160 A N 1.668 124.491 122.820 0.005 0.000 2.312 160 A HA 0.282 4.595 4.320 -0.012 0.000 0.328 160 A C 1.462 179.050 177.584 0.006 0.000 1.158 160 A CA -0.410 51.616 52.037 -0.018 0.000 0.821 160 A CB 0.170 19.222 19.000 0.087 0.000 1.170 160 A HN 0.560 nan 8.150 nan 0.000 0.490 161 N N 1.789 120.477 118.700 -0.020 0.000 2.106 161 N HA -0.192 4.541 4.740 -0.012 0.000 0.200 161 N C -0.607 174.982 175.510 0.131 0.000 1.014 161 N CA 2.965 56.058 53.050 0.071 0.000 0.891 161 N CB -0.781 37.779 38.487 0.123 0.000 1.069 161 N HN 0.526 nan 8.380 nan 0.000 0.490 162 P HA 0.036 nan 4.420 nan 0.000 0.213 162 P C 0.151 177.488 177.300 0.061 0.000 1.169 162 P CA 1.621 64.760 63.100 0.065 0.000 0.885 162 P CB -0.107 31.615 31.700 0.037 0.000 0.779 163 N N -1.803 116.901 118.700 0.006 0.000 2.171 163 N HA 0.220 4.953 4.740 -0.012 0.000 0.212 163 N C -0.214 175.299 175.510 0.005 0.000 1.184 163 N CA -0.090 52.850 53.050 -0.183 0.000 0.888 163 N CB 0.262 38.516 38.487 -0.388 0.000 1.038 163 N HN -0.236 nan 8.380 nan 0.000 0.517 164 M N 0.021 119.720 119.600 0.165 0.000 2.808 164 M HA -0.216 4.256 4.480 -0.012 0.000 0.212 164 M C -0.568 175.945 176.300 0.354 0.000 0.518 164 M CA 0.715 56.176 55.300 0.268 0.000 0.702 164 M CB -2.887 29.897 32.600 0.308 0.000 2.583 164 M HN 0.423 nan 8.290 nan 0.000 0.608 165 H N 1.167 120.305 119.070 0.114 0.000 2.819 165 H HA 0.368 4.917 4.556 -0.012 0.000 0.303 165 H C 0.220 175.589 175.328 0.067 0.000 1.058 165 H CA -0.211 55.878 56.048 0.069 0.000 1.471 165 H CB 0.642 30.406 29.762 0.003 0.000 1.480 165 H HN 0.225 nan 8.280 nan 0.000 0.517 166 M N 2.974 122.503 119.600 -0.118 0.000 2.247 166 M HA 0.330 4.802 4.480 -0.012 0.000 0.326 166 M C 0.176 176.259 176.300 -0.361 0.000 1.134 166 M CA -0.525 54.688 55.300 -0.144 0.000 1.136 166 M CB 1.168 33.759 32.600 -0.014 0.000 1.454 166 M HN 0.599 nan 8.290 nan 0.000 0.467 167 A N 1.070 123.735 122.820 -0.259 0.000 2.350 167 A HA 0.454 4.767 4.320 -0.012 0.000 0.324 167 A C -0.718 176.735 177.584 -0.218 0.000 1.118 167 A CA -0.635 51.174 52.037 -0.379 0.000 0.783 167 A CB 0.832 19.386 19.000 -0.743 0.000 1.236 167 A HN 0.731 nan 8.150 nan 0.000 0.457 168 D N 2.485 122.759 120.400 -0.210 0.000 2.435 168 D HA 0.249 4.881 4.640 -0.012 0.000 0.230 168 D C 0.899 177.150 176.300 -0.083 0.000 1.215 168 D CA -0.028 53.904 54.000 -0.113 0.000 0.947 168 D CB 0.066 40.808 40.800 -0.097 0.000 1.048 168 D HN 0.418 nan 8.370 nan 0.000 0.512 169 I N 2.474 123.038 120.570 -0.009 0.000 2.252 169 I HA -0.210 3.953 4.170 -0.012 0.000 0.245 169 I C 2.398 178.545 176.117 0.050 0.000 1.102 169 I CA 0.790 62.146 61.300 0.093 0.000 1.385 169 I CB -0.039 38.038 38.000 0.129 0.000 1.064 169 I HN 0.388 nan 8.210 nan 0.000 0.414 170 A N 1.041 123.869 122.820 0.014 0.000 1.908 170 A HA -0.150 4.163 4.320 -0.012 0.000 0.218 170 A C 2.447 180.030 177.584 -0.003 0.000 1.181 170 A CA 2.021 54.061 52.037 0.005 0.000 0.627 170 A CB -1.499 17.498 19.000 -0.005 0.000 0.818 170 A HN 0.456 nan 8.150 nan 0.000 0.445 171 G N -0.542 108.246 108.800 -0.021 0.000 2.421 171 G HA2 -0.137 3.816 3.960 -0.012 0.000 0.216 171 G HA3 -0.137 3.816 3.960 -0.012 0.000 0.216 171 G C 1.514 176.394 174.900 -0.034 0.000 1.171 171 G CA 1.299 46.380 45.100 -0.032 0.000 0.775 171 G HN 0.340 nan 8.290 nan 0.000 0.543 172 V N 1.614 121.504 119.914 -0.040 0.000 2.392 172 V HA -0.151 3.961 4.120 -0.012 0.000 0.249 172 V C 3.311 179.415 176.094 0.017 0.000 1.059 172 V CA 2.019 64.304 62.300 -0.025 0.000 1.051 172 V CB -0.864 30.951 31.823 -0.014 0.000 0.658 172 V HN 0.491 nan 8.190 nan 0.000 0.455 173 A N -0.438 122.402 122.820 0.035 0.000 1.898 173 A HA -0.244 4.069 4.320 -0.012 0.000 0.216 173 A C 2.356 179.952 177.584 0.021 0.000 1.181 173 A CA 2.063 54.121 52.037 0.034 0.000 0.620 173 A CB -0.472 18.547 19.000 0.032 0.000 0.819 173 A HN 0.503 nan 8.150 nan 0.000 0.442 174 K N -0.318 120.090 120.400 0.012 0.000 2.009 174 K HA -0.145 4.168 4.320 -0.012 0.000 0.210 174 K C 1.856 178.467 176.600 0.018 0.000 1.049 174 K CA 1.826 58.121 56.287 0.013 0.000 0.929 174 K CB -0.354 32.150 32.500 0.006 0.000 0.714 174 K HN 0.503 nan 8.250 nan 0.000 0.440 175 I N 0.822 121.388 120.570 -0.007 0.000 2.208 175 I HA -0.293 3.870 4.170 -0.012 0.000 0.245 175 I C 2.440 178.544 176.117 -0.021 0.000 1.097 175 I CA 1.348 62.625 61.300 -0.038 0.000 1.363 175 I CB -0.306 37.628 38.000 -0.110 0.000 1.051 175 I HN 0.263 nan 8.210 nan 0.000 0.413 176 A N 0.526 123.343 122.820 -0.006 0.000 1.930 176 A HA -0.177 4.136 4.320 -0.012 0.000 0.217 176 A C 2.388 180.013 177.584 0.069 0.000 1.175 176 A CA 1.303 53.356 52.037 0.027 0.000 0.627 176 A CB -0.504 18.515 19.000 0.032 0.000 0.815 176 A HN 0.304 nan 8.150 nan 0.000 0.443 177 R N -0.222 120.312 120.500 0.057 0.000 2.081 177 R HA -0.110 4.223 4.340 -0.012 0.000 0.235 177 R C 2.191 178.537 176.300 0.077 0.000 1.131 177 R CA 1.627 57.761 56.100 0.057 0.000 0.960 177 R CB -0.275 30.048 30.300 0.039 0.000 0.856 177 R HN 0.501 nan 8.270 nan 0.000 0.436 178 K N -0.413 120.052 120.400 0.110 0.000 2.032 178 K HA -0.177 4.136 4.320 -0.012 0.000 0.209 178 K C 1.683 178.372 176.600 0.147 0.000 1.048 178 K CA 1.544 57.914 56.287 0.138 0.000 0.927 178 K CB -0.168 32.461 32.500 0.216 0.000 0.712 178 K HN 0.283 nan 8.250 nan 0.000 0.441 179 H N -1.184 117.892 119.070 0.011 0.000 2.539 179 H HA 0.129 4.677 4.556 -0.012 0.000 0.267 179 H C 0.913 176.249 175.328 0.012 0.000 0.982 179 H CA 0.627 56.682 56.048 0.011 0.000 1.146 179 H CB 0.411 30.180 29.762 0.013 0.000 1.382 179 H HN 0.482 nan 8.280 nan 0.000 0.577 180 G N 0.003 108.868 108.800 0.108 0.000 2.179 180 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.257 180 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.257 180 G C 0.394 175.336 174.900 0.069 0.000 1.010 180 G CA 0.329 45.470 45.100 0.067 0.000 0.736 180 G HN 0.713 nan 8.290 nan 0.000 0.513 181 A N -0.462 122.409 122.820 0.085 0.000 2.302 181 A HA 0.800 5.113 4.320 -0.012 0.000 0.285 181 A C 0.591 178.203 177.584 0.046 0.000 1.105 181 A CA 0.543 52.618 52.037 0.063 0.000 0.816 181 A CB 0.806 19.844 19.000 0.063 0.000 1.067 181 A HN 0.657 nan 8.150 nan 0.000 0.489 182 T N 1.590 116.167 114.554 0.038 0.000 2.799 182 T HA 0.463 4.806 4.350 -0.012 0.000 0.286 182 T C -0.220 174.492 174.700 0.021 0.000 0.973 182 T CA -0.171 61.945 62.100 0.027 0.000 1.035 182 T CB 0.807 69.691 68.868 0.026 0.000 0.932 182 T HN 0.405 nan 8.240 nan 0.000 0.469 183 V N 4.570 124.485 119.914 0.001 0.000 2.370 183 V HA 0.446 4.559 4.120 -0.012 0.000 0.279 183 V C -0.100 175.923 176.094 -0.118 0.000 1.029 183 V CA -0.701 61.580 62.300 -0.032 0.000 0.870 183 V CB 1.394 33.212 31.823 -0.008 0.000 0.984 183 V HN 0.679 nan 8.190 nan 0.000 0.451 184 V N 5.573 125.360 119.914 -0.210 0.000 2.444 184 V HA 0.511 4.624 4.120 -0.012 0.000 0.294 184 V C -0.279 175.407 176.094 -0.681 0.000 1.022 184 V CA -0.612 61.512 62.300 -0.292 0.000 0.850 184 V CB 1.856 33.625 31.823 -0.091 0.000 0.992 184 V HN 0.594 nan 8.190 nan 0.000 0.426 185 V N 3.124 122.655 119.914 -0.638 0.000 2.448 185 V HA 0.386 4.498 4.120 -0.012 0.000 0.295 185 V C -0.218 175.514 176.094 -0.603 0.000 1.025 185 V CA -0.549 61.261 62.300 -0.817 0.000 0.859 185 V CB 1.929 33.372 31.823 -0.632 0.000 0.988 185 V HN 0.888 nan 8.190 nan 0.000 0.431 186 D N 4.106 124.114 120.400 -0.652 0.000 2.352 186 D HA 0.034 4.667 4.640 -0.012 0.000 0.245 186 D C 0.560 176.638 176.300 -0.369 0.000 1.224 186 D CA 0.405 54.147 54.000 -0.431 0.000 0.879 186 D CB 0.417 41.028 40.800 -0.316 0.000 1.057 186 D HN 0.658 nan 8.370 nan 0.000 0.491 187 N N 2.616 121.037 118.700 -0.466 0.000 2.279 187 N HA -0.009 4.724 4.740 -0.012 0.000 0.226 187 N C 0.644 176.000 175.510 -0.257 0.000 1.126 187 N CA -0.165 52.663 53.050 -0.371 0.000 0.846 187 N CB 0.478 38.745 38.487 -0.367 0.000 1.050 187 N HN 0.271 nan 8.380 nan 0.000 0.502 188 T N 0.074 114.535 114.554 -0.155 0.000 2.699 188 T HA -0.161 4.182 4.350 -0.012 0.000 0.268 188 T C 1.198 176.143 174.700 0.408 0.000 1.036 188 T CA 1.262 63.461 62.100 0.165 0.000 1.147 188 T CB -0.258 68.713 68.868 0.172 0.000 0.862 188 T HN 0.342 nan 8.240 nan 0.000 0.446 189 Y N 0.341 120.706 120.300 0.108 0.000 2.314 189 Y HA -0.004 4.539 4.550 -0.012 0.000 0.293 189 Y C 2.714 178.658 175.900 0.074 0.000 1.129 189 Y CA -0.723 57.489 58.100 0.186 0.000 1.201 189 Y CB -0.798 37.735 38.460 0.122 0.000 0.999 189 Y HN 0.321 nan 8.280 nan 0.000 0.541 190 C N -1.550 117.853 119.300 0.173 0.000 2.513 190 C HA 0.203 4.656 4.460 -0.012 0.000 0.292 190 C C 1.055 176.063 174.990 0.030 0.000 1.359 190 C CA 0.787 59.822 59.018 0.029 0.000 1.778 190 C CB -0.948 26.803 27.740 0.019 0.000 2.180 190 C HN 0.703 nan 8.230 nan 0.000 0.509 191 T N -0.651 114.002 114.554 0.165 0.000 0.541 191 T HA -0.141 4.202 4.350 -0.012 0.000 0.774 191 T C -2.115 172.714 174.700 0.215 0.000 0.992 191 T CA 0.269 62.529 62.100 0.266 0.000 4.077 191 T CB -1.552 67.425 68.868 0.183 0.000 2.303 191 T HN 0.194 nan 8.240 nan 0.000 0.398 192 P HA 0.009 nan 4.420 nan 0.000 0.234 192 P C 1.246 178.656 177.300 0.184 0.000 1.167 192 P CA 1.203 64.447 63.100 0.241 0.000 0.763 192 P CB -0.319 31.566 31.700 0.309 0.000 0.835 193 Y N 0.900 121.153 120.300 -0.079 0.000 2.263 193 Y HA -0.034 4.508 4.550 -0.013 0.000 0.292 193 Y C 2.035 177.741 175.900 -0.324 0.000 1.130 193 Y CA 1.201 58.990 58.100 -0.519 0.000 1.179 193 Y CB -0.226 37.936 38.460 -0.497 0.000 0.998 193 Y HN -0.224 nan 8.280 nan 0.000 0.532 194 L N -0.263 120.808 121.223 -0.253 0.000 2.556 194 L HA 0.188 4.520 4.340 -0.012 0.000 0.226 194 L C -0.075 176.696 176.870 -0.165 0.000 1.089 194 L CA 0.196 54.871 54.840 -0.275 0.000 0.864 194 L CB 0.442 42.395 42.059 -0.176 0.000 1.067 194 L HN 0.110 nan 8.230 nan 0.000 0.477 195 Q N 0.548 120.299 119.800 -0.083 0.000 2.443 195 Q HA 0.312 4.645 4.340 -0.012 0.000 0.258 195 Q C -1.288 174.712 176.000 -0.001 0.000 0.967 195 Q CA -0.515 55.259 55.803 -0.048 0.000 0.951 195 Q CB 1.768 30.483 28.738 -0.039 0.000 1.459 195 Q HN 0.123 nan 8.270 nan 0.000 0.415 196 R N 4.562 125.060 120.500 -0.004 0.000 2.494 196 R HA 0.258 4.590 4.340 -0.012 0.000 0.284 196 R C -2.147 174.153 176.300 -0.001 0.000 1.525 196 R CA -1.673 54.439 56.100 0.019 0.000 1.460 196 R CB 1.223 31.542 30.300 0.033 0.000 1.134 196 R HN 0.419 nan 8.270 nan 0.000 0.592 197 P HA -0.186 nan 4.420 nan 0.000 0.218 197 P C 0.977 178.263 177.300 -0.023 0.000 1.146 197 P CA 1.206 64.287 63.100 -0.031 0.000 0.813 197 P CB 0.267 31.918 31.700 -0.083 0.000 0.778 198 L N -0.432 120.782 121.223 -0.015 0.000 2.141 198 L HA -0.128 4.205 4.340 -0.012 0.000 0.209 198 L C 2.179 179.046 176.870 -0.005 0.000 1.094 198 L CA 1.354 56.188 54.840 -0.010 0.000 0.763 198 L CB -0.931 41.127 42.059 -0.002 0.000 0.908 198 L HN 0.077 nan 8.230 nan 0.000 0.437 199 E N 0.287 120.486 120.200 -0.002 0.000 2.358 199 E HA -0.074 4.269 4.350 -0.012 0.000 0.195 199 E C 1.751 178.348 176.600 -0.005 0.000 1.010 199 E CA 0.665 57.063 56.400 -0.003 0.000 0.856 199 E CB 0.091 29.789 29.700 -0.003 0.000 0.795 199 E HN 0.521 nan 8.360 nan 0.000 0.504 200 L N -0.111 121.109 121.223 -0.004 0.000 2.653 200 L HA 0.237 4.570 4.340 -0.012 0.000 0.231 200 L C 1.240 178.114 176.870 0.005 0.000 1.153 200 L CA 0.252 55.092 54.840 -0.001 0.000 0.933 200 L CB 0.468 42.528 42.059 0.001 0.000 1.175 200 L HN 0.278 nan 8.230 nan 0.000 0.473 201 G N -0.488 108.313 108.800 0.003 0.000 2.201 201 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.212 201 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.212 201 G C 0.509 175.411 174.900 0.003 0.000 0.994 201 G CA -0.142 44.962 45.100 0.006 0.000 0.644 201 G HN 0.444 nan 8.290 nan 0.000 0.508 202 A N 0.250 123.065 122.820 -0.008 0.000 2.492 202 A HA 0.502 4.815 4.320 -0.012 0.000 0.236 202 A C 1.178 178.744 177.584 -0.029 0.000 1.078 202 A CA 1.184 53.201 52.037 -0.033 0.000 0.773 202 A CB 0.262 19.210 19.000 -0.087 0.000 1.023 202 A HN 0.228 nan 8.150 nan 0.000 0.504 203 D N -0.265 120.113 120.400 -0.035 0.000 2.338 203 D HA 0.201 4.834 4.640 -0.012 0.000 0.224 203 D C 0.014 176.301 176.300 -0.022 0.000 0.967 203 D CA 0.979 54.968 54.000 -0.018 0.000 0.896 203 D CB 0.151 40.946 40.800 -0.008 0.000 1.028 203 D HN 0.413 nan 8.370 nan 0.000 0.493 204 L N 0.772 121.968 121.223 -0.046 0.000 2.401 204 L HA 0.449 4.781 4.340 -0.012 0.000 0.266 204 L C -0.820 175.996 176.870 -0.090 0.000 0.991 204 L CA -0.751 54.064 54.840 -0.042 0.000 0.818 204 L CB 3.367 45.412 42.059 -0.023 0.000 1.321 204 L HN -0.325 nan 8.230 nan 0.000 0.413 205 V N 2.468 122.347 119.914 -0.058 0.000 2.680 205 V HA 0.683 4.796 4.120 -0.012 0.000 0.309 205 V C -0.572 175.498 176.094 -0.040 0.000 1.052 205 V CA -0.617 61.626 62.300 -0.095 0.000 0.908 205 V CB 2.582 34.390 31.823 -0.025 0.000 1.001 205 V HN 0.505 nan 8.190 nan 0.000 0.431 206 V N 1.602 121.439 119.914 -0.128 0.000 2.914 206 V HA 0.741 4.854 4.120 -0.012 0.000 0.314 206 V C -0.963 175.039 176.094 -0.154 0.000 1.084 206 V CA -0.457 61.822 62.300 -0.035 0.000 0.963 206 V CB 2.246 34.070 31.823 0.002 0.000 1.025 206 V HN 0.915 nan 8.190 nan 0.000 0.432 207 H N 1.201 120.267 119.070 -0.007 0.000 2.894 207 H HA 0.431 4.980 4.556 -0.012 0.000 0.367 207 H C -0.813 174.510 175.328 -0.008 0.000 1.144 207 H CA -0.523 55.528 56.048 0.004 0.000 1.180 207 H CB 2.317 32.095 29.762 0.027 0.000 1.758 207 H HN 0.802 nan 8.280 nan 0.000 0.541 208 S N 1.573 117.327 115.700 0.090 0.000 2.498 208 S HA 0.212 4.675 4.470 -0.012 0.000 0.314 208 S C 1.193 175.853 174.600 0.100 0.000 1.141 208 S CA -0.127 58.100 58.200 0.045 0.000 1.087 208 S CB -0.222 62.950 63.200 -0.046 0.000 1.178 208 S HN 0.720 nan 8.310 nan 0.000 0.533 209 A N 4.420 127.291 122.820 0.085 0.000 2.172 209 A HA 0.006 4.319 4.320 -0.012 0.000 0.216 209 A C 2.087 179.697 177.584 0.042 0.000 1.154 209 A CA 1.553 53.625 52.037 0.059 0.000 0.701 209 A CB -0.847 18.167 19.000 0.024 0.000 0.789 209 A HN 0.756 nan 8.150 nan 0.000 0.465 210 T N 0.311 114.881 114.554 0.028 0.000 2.778 210 T HA -0.135 4.208 4.350 -0.012 0.000 0.269 210 T C 1.660 176.356 174.700 -0.007 0.000 1.050 210 T CA 1.610 63.718 62.100 0.013 0.000 1.137 210 T CB -0.080 68.791 68.868 0.007 0.000 0.860 210 T HN 0.451 nan 8.240 nan 0.000 0.468 211 K N 0.495 120.883 120.400 -0.021 0.000 3.134 211 K HA 0.213 4.526 4.320 -0.012 0.000 0.164 211 K C 1.766 178.311 176.600 -0.091 0.000 1.133 211 K CA 0.600 56.813 56.287 -0.123 0.000 1.402 211 K CB -1.165 31.239 32.500 -0.159 0.000 1.945 211 K HN 0.268 nan 8.250 nan 0.000 0.482 212 Y N 1.237 121.534 120.300 -0.004 0.000 2.293 212 Y HA -0.035 4.508 4.550 -0.012 0.000 0.291 212 Y C 2.367 178.297 175.900 0.050 0.000 1.137 212 Y CA 0.623 58.719 58.100 -0.007 0.000 1.202 212 Y CB -0.202 38.246 38.460 -0.020 0.000 0.990 212 Y HN 0.059 nan 8.280 nan 0.000 0.537 213 L N -1.235 120.109 121.223 0.202 0.000 2.056 213 L HA -0.222 4.111 4.340 -0.012 0.000 0.207 213 L C 2.706 179.641 176.870 0.108 0.000 1.078 213 L CA 1.522 56.438 54.840 0.127 0.000 0.749 213 L CB -0.606 41.484 42.059 0.052 0.000 0.901 213 L HN 0.174 nan 8.230 nan 0.000 0.433 214 S N -0.369 115.389 115.700 0.097 0.000 2.355 214 S HA -0.115 4.348 4.470 -0.012 0.000 0.222 214 S C 1.813 176.554 174.600 0.236 0.000 1.031 214 S CA 1.442 59.705 58.200 0.105 0.000 0.993 214 S CB -0.368 62.874 63.200 0.070 0.000 0.859 214 S HN 0.615 nan 8.310 nan 0.000 0.453 215 G N -0.055 108.857 108.800 0.186 0.000 2.220 215 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.269 215 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.269 215 G C 0.486 175.358 174.900 -0.048 0.000 0.977 215 G CA 1.115 46.304 45.100 0.149 0.000 0.634 215 G HN 0.712 nan 8.290 nan 0.000 0.539 216 H N -0.887 118.190 119.070 0.011 0.000 3.233 216 H HA 0.452 5.000 4.556 -0.012 0.000 0.263 216 H C 1.843 177.167 175.328 -0.007 0.000 1.168 216 H CA 0.439 56.488 56.048 0.002 0.000 1.159 216 H CB 0.649 30.409 29.762 -0.003 0.000 1.593 216 H HN 1.212 nan 8.280 nan 0.000 0.580 217 G N 1.813 110.655 108.800 0.070 0.000 2.198 217 G HA2 -0.320 3.632 3.960 -0.012 0.000 0.260 217 G HA3 -0.320 3.632 3.960 -0.012 0.000 0.260 217 G C 0.390 175.316 174.900 0.044 0.000 1.025 217 G CA 0.865 45.984 45.100 0.031 0.000 0.769 217 G HN 0.588 nan 8.290 nan 0.000 0.507 218 D N -0.849 119.587 120.400 0.059 0.000 2.469 218 D HA 0.266 4.899 4.640 -0.012 0.000 0.213 218 D C 1.094 177.423 176.300 0.048 0.000 1.135 218 D CA 0.436 54.467 54.000 0.052 0.000 0.834 218 D CB 0.013 40.846 40.800 0.054 0.000 1.009 218 D HN 0.985 nan 8.370 nan 0.000 0.507 219 I N -2.868 117.726 120.570 0.041 0.000 2.769 219 I HA 0.611 4.774 4.170 -0.012 0.000 0.298 219 I C -1.266 174.871 176.117 0.032 0.000 1.128 219 I CA -0.878 60.445 61.300 0.038 0.000 1.031 219 I CB 2.615 40.630 38.000 0.025 0.000 1.235 219 I HN -0.370 nan 8.210 nan 0.000 0.423 220 T N 4.279 118.853 114.554 0.034 0.000 2.767 220 T HA 0.794 5.136 4.350 -0.012 0.000 0.288 220 T C -0.146 174.570 174.700 0.026 0.000 0.963 220 T CA -0.339 61.779 62.100 0.030 0.000 1.019 220 T CB 1.115 70.003 68.868 0.033 0.000 0.923 220 T HN 0.908 nan 8.240 nan 0.000 0.468 221 A N 2.372 125.205 122.820 0.023 0.000 2.612 221 A HA 0.916 5.228 4.320 -0.012 0.000 0.293 221 A C -0.422 177.177 177.584 0.024 0.000 1.075 221 A CA -0.744 51.306 52.037 0.020 0.000 0.680 221 A CB 1.507 20.516 19.000 0.015 0.000 1.279 221 A HN 1.032 nan 8.150 nan 0.000 0.411 222 G N -0.136 108.679 108.800 0.026 0.000 2.574 222 G HA2 0.665 4.618 3.960 -0.012 0.000 0.299 222 G HA3 0.665 4.618 3.960 -0.012 0.000 0.299 222 G C -1.270 173.655 174.900 0.042 0.000 1.298 222 G CA -0.512 44.613 45.100 0.041 0.000 0.952 222 G HN 0.583 nan 8.290 nan 0.000 0.477 223 I N 0.127 120.741 120.570 0.073 0.000 2.828 223 I HA 0.536 4.698 4.170 -0.012 0.000 0.302 223 I C -0.578 175.601 176.117 0.103 0.000 1.101 223 I CA -1.010 60.326 61.300 0.061 0.000 1.031 223 I CB 1.837 39.838 38.000 0.001 0.000 1.231 223 I HN 0.191 nan 8.210 nan 0.000 0.427 224 V N 5.035 124.993 119.914 0.073 0.000 2.656 224 V HA 0.670 4.783 4.120 -0.012 0.000 0.307 224 V C -0.321 175.809 176.094 0.059 0.000 1.051 224 V CA -0.682 61.661 62.300 0.072 0.000 0.893 224 V CB 2.635 34.488 31.823 0.051 0.000 0.999 224 V HN 0.476 nan 8.190 nan 0.000 0.426 225 V N 2.755 122.706 119.914 0.062 0.000 2.789 225 V HA 1.054 5.167 4.120 -0.012 0.000 0.311 225 V C 0.447 176.558 176.094 0.028 0.000 1.073 225 V CA 0.433 62.759 62.300 0.043 0.000 0.921 225 V CB 1.610 33.463 31.823 0.050 0.000 1.009 225 V HN 1.217 nan 8.190 nan 0.000 0.426 226 G N 2.108 110.920 108.800 0.020 0.000 2.441 226 G HA2 0.408 4.361 3.960 -0.012 0.000 0.225 226 G HA3 0.408 4.361 3.960 -0.012 0.000 0.225 226 G C -0.493 174.415 174.900 0.012 0.000 1.200 226 G CA 0.102 45.209 45.100 0.012 0.000 0.947 226 G HN 1.101 nan 8.290 nan 0.000 0.484 227 S N 0.226 115.933 115.700 0.012 0.000 2.580 227 S HA 0.321 4.784 4.470 -0.012 0.000 0.274 227 S C 1.119 175.728 174.600 0.015 0.000 1.329 227 S CA 0.138 58.345 58.200 0.012 0.000 1.036 227 S CB 1.810 65.017 63.200 0.011 0.000 0.919 227 S HN 0.583 nan 8.310 nan 0.000 0.515 228 Q N 1.617 121.425 119.800 0.014 0.000 2.133 228 Q HA -0.232 4.101 4.340 -0.012 0.000 0.208 228 Q C 2.504 178.514 176.000 0.016 0.000 0.991 228 Q CA 2.197 58.009 55.803 0.015 0.000 0.867 228 Q CB -1.150 27.595 28.738 0.012 0.000 0.911 228 Q HN 0.977 nan 8.270 nan 0.000 0.417 229 A N 0.646 123.475 122.820 0.016 0.000 1.865 229 A HA -0.180 4.133 4.320 -0.012 0.000 0.217 229 A C 2.272 179.869 177.584 0.022 0.000 1.191 229 A CA 1.478 53.525 52.037 0.017 0.000 0.623 229 A CB -0.859 18.151 19.000 0.015 0.000 0.826 229 A HN 0.349 nan 8.150 nan 0.000 0.444 230 L N -0.628 120.608 121.223 0.022 0.000 2.093 230 L HA -0.138 4.195 4.340 -0.012 0.000 0.208 230 L C 2.489 179.377 176.870 0.031 0.000 1.085 230 L CA 0.962 55.818 54.840 0.026 0.000 0.755 230 L CB -0.437 41.636 42.059 0.023 0.000 0.904 230 L HN 0.258 nan 8.230 nan 0.000 0.435 231 V N -0.635 119.296 119.914 0.028 0.000 2.453 231 V HA -0.220 3.892 4.120 -0.012 0.000 0.247 231 V C 2.022 178.136 176.094 0.033 0.000 1.048 231 V CA 1.527 63.845 62.300 0.030 0.000 1.049 231 V CB -0.465 31.374 31.823 0.027 0.000 0.672 231 V HN 0.382 nan 8.190 nan 0.000 0.457 232 D N 0.158 120.576 120.400 0.030 0.000 2.149 232 D HA -0.150 4.483 4.640 -0.012 0.000 0.198 232 D C 2.417 178.741 176.300 0.040 0.000 0.990 232 D CA 1.196 55.216 54.000 0.033 0.000 0.839 232 D CB -0.217 40.599 40.800 0.028 0.000 0.948 232 D HN 0.368 nan 8.370 nan 0.000 0.460 233 R N 0.006 120.529 120.500 0.039 0.000 2.075 233 R HA 0.015 4.348 4.340 -0.012 0.000 0.232 233 R C 2.563 178.894 176.300 0.052 0.000 1.126 233 R CA 0.572 56.699 56.100 0.044 0.000 0.963 233 R CB -0.334 29.992 30.300 0.043 0.000 0.858 233 R HN 0.264 nan 8.270 nan 0.000 0.435 234 I N 0.467 121.068 120.570 0.052 0.000 2.315 234 I HA -0.264 3.899 4.170 -0.012 0.000 0.248 234 I C 2.845 178.995 176.117 0.056 0.000 1.117 234 I CA 1.109 62.444 61.300 0.059 0.000 1.404 234 I CB -0.262 37.771 38.000 0.055 0.000 1.071 234 I HN 0.138 nan 8.210 nan 0.000 0.419 235 R N 0.825 121.354 120.500 0.050 0.000 2.062 235 R HA -0.165 4.168 4.340 -0.012 0.000 0.231 235 R C 2.051 178.386 176.300 0.059 0.000 1.136 235 R CA 1.585 57.714 56.100 0.048 0.000 0.948 235 R CB -0.106 30.220 30.300 0.042 0.000 0.845 235 R HN 0.195 nan 8.270 nan 0.000 0.430 236 L N 0.447 121.708 121.223 0.064 0.000 2.509 236 L HA 0.106 4.439 4.340 -0.012 0.000 0.222 236 L C 1.543 178.451 176.870 0.064 0.000 1.123 236 L CA 1.290 56.176 54.840 0.077 0.000 0.856 236 L CB 0.112 42.218 42.059 0.079 0.000 0.985 236 L HN 0.269 nan 8.230 nan 0.000 0.456 237 Q N -2.335 117.498 119.800 0.055 0.000 2.618 237 Q HA 0.197 4.530 4.340 -0.012 0.000 0.209 237 Q C 1.983 178.009 176.000 0.043 0.000 0.797 237 Q CA 0.585 56.415 55.803 0.045 0.000 0.888 237 Q CB -0.425 28.342 28.738 0.048 0.000 1.244 237 Q HN 0.293 nan 8.270 nan 0.000 0.626 238 G N 1.617 110.458 108.800 0.068 0.000 2.440 238 G HA2 -0.227 3.726 3.960 -0.012 0.000 0.218 238 G HA3 -0.227 3.726 3.960 -0.012 0.000 0.218 238 G C 1.306 176.244 174.900 0.064 0.000 1.154 238 G CA 0.596 45.752 45.100 0.093 0.000 0.767 238 G HN 0.167 nan 8.290 nan 0.000 0.552 239 L N -0.552 120.704 121.223 0.055 0.000 2.130 239 L HA 0.178 4.511 4.340 -0.012 0.000 0.200 239 L C 2.785 179.679 176.870 0.040 0.000 1.075 239 L CA 0.961 55.828 54.840 0.044 0.000 0.768 239 L CB -0.346 41.739 42.059 0.044 0.000 0.933 239 L HN 0.118 nan 8.230 nan 0.000 0.451 240 K N 0.038 120.469 120.400 0.051 0.000 2.032 240 K HA -0.220 4.093 4.320 -0.012 0.000 0.209 240 K C 1.410 178.037 176.600 0.045 0.000 1.048 240 K CA 2.174 58.501 56.287 0.067 0.000 0.927 240 K CB 0.055 32.607 32.500 0.087 0.000 0.712 240 K HN 0.427 nan 8.250 nan 0.000 0.441 241 D N -1.214 119.196 120.400 0.016 0.000 2.394 241 D HA 0.067 4.700 4.640 -0.012 0.000 0.226 241 D C 1.801 178.055 176.300 -0.076 0.000 0.990 241 D CA 0.659 54.646 54.000 -0.021 0.000 0.902 241 D CB 0.237 41.020 40.800 -0.028 0.000 1.038 241 D HN 0.185 nan 8.370 nan 0.000 0.499 242 M N -0.159 119.385 119.600 -0.094 0.000 2.514 242 M HA 0.052 4.525 4.480 -0.012 0.000 0.258 242 M C 1.596 177.782 176.300 -0.189 0.000 1.159 242 M CA 0.847 56.013 55.300 -0.223 0.000 1.116 242 M CB 0.664 33.081 32.600 -0.304 0.000 1.333 242 M HN 0.008 nan 8.290 nan 0.000 0.487 243 T N -4.318 110.201 114.554 -0.058 0.000 3.019 243 T HA 0.270 4.613 4.350 -0.012 0.000 0.247 243 T C 1.530 176.229 174.700 -0.002 0.000 0.992 243 T CA 0.730 62.823 62.100 -0.012 0.000 1.036 243 T CB 0.066 68.959 68.868 0.041 0.000 1.063 243 T HN 0.427 nan 8.240 nan 0.000 0.476 244 G N 2.181 110.986 108.800 0.008 0.000 2.258 244 G HA2 -0.102 3.851 3.960 -0.012 0.000 0.274 244 G HA3 -0.102 3.851 3.960 -0.012 0.000 0.274 244 G C 0.392 175.306 174.900 0.023 0.000 1.021 244 G CA 0.135 45.249 45.100 0.023 0.000 0.798 244 G HN 1.353 nan 8.290 nan 0.000 0.507 245 A N 0.121 122.954 122.820 0.021 0.000 3.037 245 A HA 0.598 4.911 4.320 -0.012 0.000 0.272 245 A C 0.717 178.311 177.584 0.017 0.000 1.723 245 A CA 0.010 52.059 52.037 0.019 0.000 1.413 245 A CB 0.184 19.195 19.000 0.017 0.000 1.112 245 A HN 0.960 nan 8.150 nan 0.000 0.606 246 V N 3.188 123.110 119.914 0.013 0.000 2.432 246 V HA 0.117 4.230 4.120 -0.012 0.000 0.271 246 V C 0.644 176.740 176.094 0.003 0.000 1.046 246 V CA -0.326 61.976 62.300 0.003 0.000 0.945 246 V CB 1.156 32.974 31.823 -0.010 0.000 0.992 246 V HN 0.708 nan 8.190 nan 0.000 0.471 247 L N 4.262 125.488 121.223 0.004 0.000 2.367 247 L HA 0.241 4.573 4.340 -0.012 0.000 0.275 247 L C 0.970 177.845 176.870 0.008 0.000 1.129 247 L CA 0.294 55.140 54.840 0.009 0.000 0.839 247 L CB 1.488 43.553 42.059 0.009 0.000 1.133 247 L HN 0.807 nan 8.230 nan 0.000 0.453 248 S N 5.993 121.705 115.700 0.021 0.000 2.525 248 S HA 0.111 4.573 4.470 -0.012 0.000 0.285 248 S C -1.455 173.172 174.600 0.046 0.000 1.283 248 S CA -1.049 57.171 58.200 0.034 0.000 1.072 248 S CB 0.947 64.184 63.200 0.062 0.000 0.867 248 S HN 0.474 nan 8.310 nan 0.000 0.492 249 P HA -0.191 nan 4.420 nan 0.000 0.216 249 P C 1.393 178.725 177.300 0.052 0.000 1.150 249 P CA 1.205 64.333 63.100 0.047 0.000 0.843 249 P CB -0.132 31.603 31.700 0.059 0.000 0.787 250 H N 0.326 119.384 119.070 -0.020 0.000 2.289 250 H HA -0.165 4.384 4.556 -0.012 0.000 0.296 250 H C 1.113 176.425 175.328 -0.027 0.000 1.091 250 H CA 2.192 58.224 56.048 -0.027 0.000 1.274 250 H CB -0.328 29.417 29.762 -0.028 0.000 1.364 250 H HN 0.030 nan 8.280 nan 0.000 0.490 251 D N 0.350 120.759 120.400 0.016 0.000 2.183 251 D HA -0.020 4.613 4.640 -0.012 0.000 0.203 251 D C 2.271 178.529 176.300 -0.071 0.000 0.969 251 D CA 1.043 55.017 54.000 -0.042 0.000 0.842 251 D CB -0.486 40.346 40.800 0.053 0.000 0.957 251 D HN 0.477 nan 8.370 nan 0.000 0.484 252 A N 0.985 123.780 122.820 -0.042 0.000 1.933 252 A HA -0.031 4.282 4.320 -0.012 0.000 0.218 252 A C 2.277 179.814 177.584 -0.078 0.000 1.175 252 A CA 1.994 54.005 52.037 -0.043 0.000 0.628 252 A CB -0.638 18.350 19.000 -0.021 0.000 0.814 252 A HN 0.232 nan 8.150 nan 0.000 0.444 253 A N -0.451 122.304 122.820 -0.109 0.000 1.930 253 A HA 0.051 4.364 4.320 -0.012 0.000 0.217 253 A C 2.130 179.608 177.584 -0.176 0.000 1.175 253 A CA 1.269 53.221 52.037 -0.141 0.000 0.627 253 A CB -0.492 18.420 19.000 -0.147 0.000 0.815 253 A HN 0.460 nan 8.150 nan 0.000 0.443 254 L N -1.037 120.050 121.223 -0.226 0.000 2.093 254 L HA -0.154 4.179 4.340 -0.012 0.000 0.208 254 L C 2.528 179.316 176.870 -0.136 0.000 1.085 254 L CA 0.915 55.632 54.840 -0.205 0.000 0.755 254 L CB -0.421 41.506 42.059 -0.220 0.000 0.904 254 L HN 0.445 nan 8.230 nan 0.000 0.435 255 L N -0.243 120.921 121.223 -0.099 0.000 2.017 255 L HA -0.225 4.108 4.340 -0.012 0.000 0.208 255 L C 2.480 179.311 176.870 -0.066 0.000 1.073 255 L CA 1.834 56.638 54.840 -0.061 0.000 0.745 255 L CB -0.427 41.607 42.059 -0.042 0.000 0.894 255 L HN 0.170 nan 8.230 nan 0.000 0.432 256 M N -1.229 118.321 119.600 -0.083 0.000 2.202 256 M HA -0.245 4.227 4.480 -0.012 0.000 0.262 256 M C 2.433 178.673 176.300 -0.099 0.000 1.063 256 M CA 1.555 56.802 55.300 -0.088 0.000 1.097 256 M CB -0.473 32.064 32.600 -0.104 0.000 1.382 256 M HN 0.276 nan 8.290 nan 0.000 0.413 257 R N 0.259 120.687 120.500 -0.120 0.000 2.066 257 R HA -0.105 4.228 4.340 -0.012 0.000 0.232 257 R C 2.275 178.500 176.300 -0.125 0.000 1.131 257 R CA 1.648 57.667 56.100 -0.136 0.000 0.955 257 R CB -0.497 29.701 30.300 -0.171 0.000 0.851 257 R HN 0.454 nan 8.270 nan 0.000 0.432 258 G N 0.985 109.718 108.800 -0.113 0.000 2.418 258 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.217 258 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.217 258 G C 1.448 176.363 174.900 0.024 0.000 1.158 258 G CA 0.683 45.764 45.100 -0.033 0.000 0.771 258 G HN 0.269 nan 8.290 nan 0.000 0.545 259 I N 0.235 120.804 120.570 -0.002 0.000 2.454 259 I HA -0.117 4.045 4.170 -0.012 0.000 0.254 259 I C 2.638 178.758 176.117 0.004 0.000 1.156 259 I CA 0.910 62.218 61.300 0.012 0.000 1.433 259 I CB -0.036 37.956 38.000 -0.014 0.000 1.082 259 I HN 0.103 nan 8.210 nan 0.000 0.432 260 K N 0.134 120.517 120.400 -0.028 0.000 2.280 260 K HA -0.118 4.194 4.320 -0.012 0.000 0.202 260 K C 1.514 178.105 176.600 -0.016 0.000 1.047 260 K CA 1.741 58.005 56.287 -0.039 0.000 0.942 260 K CB -0.148 32.309 32.500 -0.071 0.000 0.739 260 K HN 0.448 nan 8.250 nan 0.000 0.457 261 T N -1.589 112.968 114.554 0.004 0.000 3.176 261 T HA 0.124 4.466 4.350 -0.012 0.000 0.263 261 T C 1.307 175.998 174.700 -0.015 0.000 1.021 261 T CA -0.356 61.746 62.100 0.004 0.000 0.905 261 T CB 0.148 69.040 68.868 0.040 0.000 1.057 261 T HN -0.034 nan 8.240 nan 0.000 0.558 262 L N 3.251 124.469 121.223 -0.009 0.000 2.017 262 L HA -0.100 4.233 4.340 -0.012 0.000 0.208 262 L C 2.357 179.053 176.870 -0.290 0.000 1.073 262 L CA 2.164 56.980 54.840 -0.039 0.000 0.745 262 L CB -0.746 41.347 42.059 0.057 0.000 0.894 262 L HN 0.425 nan 8.230 nan 0.000 0.432 263 N N -0.267 118.126 118.700 -0.512 0.000 2.094 263 N HA -0.255 4.478 4.740 -0.012 0.000 0.191 263 N C 1.766 176.967 175.510 -0.516 0.000 1.023 263 N CA 2.046 54.429 53.050 -1.111 0.000 0.857 263 N CB -0.974 37.059 38.487 -0.756 0.000 1.013 263 N HN 0.305 nan 8.380 nan 0.000 0.426 264 L N 0.973 122.049 121.223 -0.245 0.000 2.056 264 L HA 0.024 4.357 4.340 -0.012 0.000 0.207 264 L C 2.753 179.549 176.870 -0.124 0.000 1.078 264 L CA 1.368 56.130 54.840 -0.130 0.000 0.749 264 L CB -0.735 41.278 42.059 -0.077 0.000 0.901 264 L HN 0.185 nan 8.230 nan 0.000 0.433 265 R N -1.789 118.640 120.500 -0.119 0.000 2.090 265 R HA -0.087 4.246 4.340 -0.012 0.000 0.228 265 R C 2.079 178.330 176.300 -0.081 0.000 1.110 265 R CA 1.011 57.020 56.100 -0.151 0.000 0.973 265 R CB -0.290 29.987 30.300 -0.038 0.000 0.869 265 R HN 0.242 nan 8.270 nan 0.000 0.440 266 M N 0.893 120.506 119.600 0.021 0.000 2.175 266 M HA -0.103 4.370 4.480 -0.012 0.000 0.264 266 M C 1.324 177.687 176.300 0.106 0.000 1.063 266 M CA 1.476 56.843 55.300 0.112 0.000 1.119 266 M CB -0.774 31.873 32.600 0.078 0.000 1.377 266 M HN -0.011 nan 8.290 nan 0.000 0.415 267 D N -0.067 120.369 120.400 0.060 0.000 2.116 267 D HA -0.187 4.446 4.640 -0.012 0.000 0.193 267 D C 2.166 178.484 176.300 0.030 0.000 0.998 267 D CA 1.323 55.366 54.000 0.072 0.000 0.836 267 D CB -0.270 40.558 40.800 0.046 0.000 0.951 267 D HN 0.138 nan 8.370 nan 0.000 0.449 268 R N -0.044 120.431 120.500 -0.041 0.000 2.075 268 R HA -0.060 4.272 4.340 -0.012 0.000 0.232 268 R C 2.137 178.416 176.300 -0.035 0.000 1.126 268 R CA 1.445 57.501 56.100 -0.074 0.000 0.963 268 R CB -0.791 29.413 30.300 -0.161 0.000 0.858 268 R HN 0.398 nan 8.270 nan 0.000 0.435 269 H N -1.624 117.462 119.070 0.026 0.000 2.319 269 H HA -0.193 4.355 4.556 -0.012 0.000 0.297 269 H C 2.080 177.449 175.328 0.068 0.000 1.097 269 H CA 1.886 57.968 56.048 0.057 0.000 1.285 269 H CB -0.201 29.619 29.762 0.096 0.000 1.368 269 H HN 0.226 nan 8.280 nan 0.000 0.495 270 C N 0.085 119.496 119.300 0.186 0.000 2.450 270 C HA 0.017 4.470 4.460 -0.012 0.000 0.279 270 C C 3.007 178.082 174.990 0.142 0.000 1.335 270 C CA 0.698 59.817 59.018 0.168 0.000 1.749 270 C CB -0.912 26.899 27.740 0.119 0.000 1.963 270 C HN 0.682 nan 8.230 nan 0.000 0.501 271 A N 1.111 123.986 122.820 0.091 0.000 1.897 271 A HA -0.105 4.208 4.320 -0.012 0.000 0.215 271 A C 1.936 179.548 177.584 0.047 0.000 1.181 271 A CA 1.512 53.587 52.037 0.063 0.000 0.620 271 A CB -0.511 18.511 19.000 0.036 0.000 0.821 271 A HN 0.582 nan 8.150 nan 0.000 0.443 272 N N 0.736 119.460 118.700 0.041 0.000 2.084 272 N HA -0.111 4.622 4.740 -0.012 0.000 0.190 272 N C 1.911 177.433 175.510 0.020 0.000 1.030 272 N CA 1.686 54.752 53.050 0.027 0.000 0.849 272 N CB -0.642 37.861 38.487 0.027 0.000 1.012 272 N HN 0.432 nan 8.380 nan 0.000 0.423 273 A N 1.154 123.996 122.820 0.037 0.000 1.940 273 A HA -0.177 4.136 4.320 -0.012 0.000 0.219 273 A C 2.183 179.567 177.584 -0.333 0.000 1.176 273 A CA 1.227 53.219 52.037 -0.075 0.000 0.631 273 A CB -0.438 18.604 19.000 0.069 0.000 0.814 273 A HN 0.198 nan 8.150 nan 0.000 0.446 274 Q N -0.278 119.452 119.800 -0.117 0.000 1.993 274 Q HA -0.124 4.209 4.340 -0.012 0.000 0.202 274 Q C 2.393 178.353 176.000 -0.066 0.000 0.984 274 Q CA 1.788 57.556 55.803 -0.058 0.000 0.837 274 Q CB -0.778 28.035 28.738 0.125 0.000 0.902 274 Q HN 0.455 nan 8.270 nan 0.000 0.423 275 V N 1.480 121.385 119.914 -0.016 0.000 2.282 275 V HA -0.279 3.834 4.120 -0.012 0.000 0.249 275 V C 2.516 178.618 176.094 0.013 0.000 1.057 275 V CA 1.538 63.844 62.300 0.009 0.000 1.032 275 V CB -0.633 31.193 31.823 0.005 0.000 0.645 275 V HN 0.344 nan 8.190 nan 0.000 0.447 276 L N -0.432 120.778 121.223 -0.023 0.000 2.131 276 L HA -0.149 4.183 4.340 -0.012 0.000 0.210 276 L C 2.572 179.450 176.870 0.013 0.000 1.092 276 L CA 1.671 56.520 54.840 0.015 0.000 0.759 276 L CB -0.729 41.348 42.059 0.029 0.000 0.903 276 L HN 0.430 nan 8.230 nan 0.000 0.435 277 A N -0.573 122.170 122.820 -0.128 0.000 1.970 277 A HA -0.140 4.173 4.320 -0.012 0.000 0.216 277 A C 2.092 179.662 177.584 -0.023 0.000 1.170 277 A CA 0.805 52.760 52.037 -0.137 0.000 0.645 277 A CB -0.170 18.587 19.000 -0.405 0.000 0.816 277 A HN 0.365 nan 8.150 nan 0.000 0.447 278 E N -1.140 119.067 120.200 0.012 0.000 2.047 278 E HA -0.141 4.202 4.350 -0.012 0.000 0.191 278 E C 1.678 178.304 176.600 0.043 0.000 0.987 278 E CA 1.206 57.631 56.400 0.041 0.000 0.799 278 E CB -0.253 29.482 29.700 0.058 0.000 0.752 278 E HN 0.654 nan 8.360 nan 0.000 0.449 279 F N 1.424 121.337 119.950 -0.062 0.000 2.043 279 F HA -0.242 4.278 4.527 -0.012 0.000 0.297 279 F C 1.966 177.704 175.800 -0.103 0.000 1.121 279 F CA 1.507 59.465 58.000 -0.069 0.000 1.199 279 F CB -0.306 38.656 39.000 -0.064 0.000 0.968 279 F HN -0.069 nan 8.300 nan 0.000 0.478 280 L N -0.060 121.144 121.223 -0.033 0.000 2.127 280 L HA -0.239 4.093 4.340 -0.012 0.000 0.211 280 L C 2.686 179.396 176.870 -0.266 0.000 1.089 280 L CA 1.136 55.835 54.840 -0.236 0.000 0.757 280 L CB -1.001 40.901 42.059 -0.262 0.000 0.899 280 L HN 0.321 nan 8.230 nan 0.000 0.434 281 A N -0.104 122.618 122.820 -0.163 0.000 1.969 281 A HA -0.137 4.176 4.320 -0.012 0.000 0.218 281 A C 2.030 179.523 177.584 -0.153 0.000 1.169 281 A CA 1.064 53.031 52.037 -0.117 0.000 0.635 281 A CB -0.337 18.636 19.000 -0.045 0.000 0.810 281 A HN 0.370 nan 8.150 nan 0.000 0.445 282 R N -0.023 120.346 120.500 -0.219 0.000 2.547 282 R HA 0.126 4.459 4.340 -0.012 0.000 0.258 282 R C -0.652 175.473 176.300 -0.291 0.000 1.115 282 R CA 0.083 56.047 56.100 -0.227 0.000 1.152 282 R CB 0.135 30.298 30.300 -0.228 0.000 1.221 282 R HN 0.419 nan 8.270 nan 0.000 0.539 283 Q N 0.565 120.187 119.800 -0.295 0.000 2.333 283 Q HA 0.216 4.549 4.340 -0.012 0.000 0.268 283 Q C -1.845 174.045 176.000 -0.185 0.000 1.007 283 Q CA -2.241 53.385 55.803 -0.297 0.000 0.810 283 Q CB 2.061 30.563 28.738 -0.393 0.000 1.264 283 Q HN -0.066 nan 8.270 nan 0.000 0.452 284 P HA -0.191 nan 4.420 nan 0.000 0.216 284 P C 0.574 177.829 177.300 -0.075 0.000 1.150 284 P CA 1.400 64.446 63.100 -0.090 0.000 0.837 284 P CB 0.574 32.232 31.700 -0.069 0.000 0.786 285 Q N -0.459 119.293 119.800 -0.081 0.000 2.224 285 Q HA -0.009 4.324 4.340 -0.012 0.000 0.203 285 Q C 0.691 176.652 176.000 -0.065 0.000 0.970 285 Q CA 0.617 56.385 55.803 -0.059 0.000 0.865 285 Q CB -0.614 28.096 28.738 -0.047 0.000 0.922 285 Q HN 0.123 nan 8.270 nan 0.000 0.445 286 V N 1.867 121.714 119.914 -0.112 0.000 2.368 286 V HA 0.032 4.145 4.120 -0.012 0.000 0.266 286 V C 0.871 176.931 176.094 -0.057 0.000 1.045 286 V CA -0.383 61.858 62.300 -0.099 0.000 0.899 286 V CB 1.030 32.721 31.823 -0.221 0.000 1.006 286 V HN 0.170 nan 8.190 nan 0.000 0.470 287 E N 5.103 125.295 120.200 -0.013 0.000 1.987 287 E HA -0.059 4.284 4.350 -0.012 0.000 0.198 287 E C 0.559 177.142 176.600 -0.028 0.000 0.968 287 E CA 1.053 57.444 56.400 -0.016 0.000 0.867 287 E CB -0.047 29.654 29.700 0.001 0.000 0.819 287 E HN 0.411 nan 8.360 nan 0.000 0.516 288 L N 0.060 121.264 121.223 -0.032 0.000 2.400 288 L HA 0.574 4.907 4.340 -0.012 0.000 0.264 288 L C -0.456 176.339 176.870 -0.124 0.000 1.061 288 L CA -0.604 54.181 54.840 -0.091 0.000 0.799 288 L CB 1.308 43.295 42.059 -0.120 0.000 1.240 288 L HN 0.529 nan 8.230 nan 0.000 0.461 289 I N 0.607 121.053 120.570 -0.207 0.000 2.685 289 I HA 0.283 4.446 4.170 -0.012 0.000 0.289 289 I C -1.513 174.561 176.117 -0.071 0.000 1.292 289 I CA -0.397 60.837 61.300 -0.111 0.000 1.050 289 I CB 1.270 39.287 38.000 0.028 0.000 1.301 289 I HN 0.538 nan 8.210 nan 0.000 0.425 290 H N 7.673 126.926 119.070 0.306 0.000 2.556 290 H HA 0.265 4.814 4.556 -0.012 0.000 0.240 290 H C -1.721 173.821 175.328 0.356 0.000 1.543 290 H CA -0.174 56.116 56.048 0.404 0.000 1.287 290 H CB 0.256 30.227 29.762 0.348 0.000 1.529 290 H HN 0.534 nan 8.280 nan 0.000 0.553 291 Y N 2.712 123.133 120.300 0.203 0.000 2.338 291 Y HA 0.268 4.811 4.550 -0.012 0.000 0.333 291 Y C -2.044 173.613 175.900 -0.404 0.000 0.968 291 Y CA -2.459 55.614 58.100 -0.046 0.000 1.123 291 Y CB 2.036 40.526 38.460 0.050 0.000 1.165 291 Y HN 0.140 nan 8.280 nan 0.000 0.452 292 P HA -0.105 nan 4.420 nan 0.000 0.222 292 P C 1.013 177.984 177.300 -0.548 0.000 1.142 292 P CA 1.795 64.092 63.100 -1.340 0.000 0.788 292 P CB 0.278 31.401 31.700 -0.962 0.000 0.767 293 G N -1.725 106.750 108.800 -0.543 0.000 2.986 293 G HA2 0.106 4.058 3.960 -0.012 0.000 0.213 293 G HA3 0.106 4.058 3.960 -0.012 0.000 0.213 293 G C 0.322 175.407 174.900 0.308 0.000 1.156 293 G CA -0.187 44.915 45.100 0.003 0.000 0.763 293 G HN 0.191 nan 8.290 nan 0.000 0.547 294 L N 1.178 122.584 121.223 0.304 0.000 2.416 294 L HA 0.278 4.611 4.340 -0.012 0.000 0.272 294 L C 1.962 178.904 176.870 0.119 0.000 1.161 294 L CA -0.501 54.481 54.840 0.235 0.000 0.845 294 L CB 1.372 43.584 42.059 0.255 0.000 1.119 294 L HN 0.140 nan 8.230 nan 0.000 0.464 295 A N 2.076 124.823 122.820 -0.122 0.000 1.978 295 A HA -0.173 4.140 4.320 -0.012 0.000 0.220 295 A C 2.252 179.733 177.584 -0.172 0.000 1.170 295 A CA 1.874 53.646 52.037 -0.441 0.000 0.636 295 A CB -0.511 18.284 19.000 -0.342 0.000 0.810 295 A HN 0.884 nan 8.150 nan 0.000 0.448 296 S N -1.224 114.477 115.700 0.002 0.000 2.474 296 S HA -0.017 4.446 4.470 -0.012 0.000 0.235 296 S C 0.626 175.318 174.600 0.153 0.000 0.997 296 S CA -0.007 58.228 58.200 0.060 0.000 0.949 296 S CB -0.762 62.477 63.200 0.065 0.000 0.766 296 S HN 0.436 nan 8.310 nan 0.000 0.517 297 F N 4.383 124.397 119.950 0.106 0.000 2.602 297 F HA 0.170 4.689 4.527 -0.012 0.000 0.385 297 F C -1.354 174.542 175.800 0.161 0.000 1.063 297 F CA -1.906 56.195 58.000 0.169 0.000 1.233 297 F CB 0.488 39.619 39.000 0.218 0.000 1.067 297 F HN 0.000 nan 8.300 nan 0.000 0.564 298 P HA -0.250 nan 4.420 nan 0.000 0.215 298 P C 0.183 177.380 177.300 -0.172 0.000 1.163 298 P CA 1.834 64.775 63.100 -0.266 0.000 0.894 298 P CB 0.068 31.573 31.700 -0.325 0.000 0.791 299 Q N -2.282 117.329 119.800 -0.315 0.000 2.296 299 Q HA 0.051 4.384 4.340 -0.012 0.000 0.273 299 Q C 1.025 177.181 176.000 0.259 0.000 0.900 299 Q CA -0.329 55.475 55.803 0.002 0.000 0.993 299 Q CB -0.665 28.084 28.738 0.019 0.000 1.132 299 Q HN 0.264 nan 8.270 nan 0.000 0.439 300 Y N -0.008 120.425 120.300 0.222 0.000 2.241 300 Y HA -0.295 4.248 4.550 -0.012 0.000 0.286 300 Y C 1.753 177.728 175.900 0.124 0.000 1.166 300 Y CA 2.003 60.254 58.100 0.252 0.000 1.203 300 Y CB 0.285 38.856 38.460 0.184 0.000 0.977 300 Y HN 0.154 nan 8.280 nan 0.000 0.529 301 T N 0.652 115.290 114.554 0.139 0.000 2.937 301 T HA -0.090 4.253 4.350 -0.012 0.000 0.260 301 T C 1.987 176.672 174.700 -0.026 0.000 1.051 301 T CA 1.012 63.139 62.100 0.043 0.000 1.141 301 T CB -0.404 68.518 68.868 0.091 0.000 0.879 301 T HN 0.332 nan 8.240 nan 0.000 0.459 302 L N 0.896 122.121 121.223 0.004 0.000 2.093 302 L HA -0.040 4.293 4.340 -0.012 0.000 0.208 302 L C 2.756 179.601 176.870 -0.041 0.000 1.085 302 L CA 1.475 56.306 54.840 -0.015 0.000 0.755 302 L CB -0.629 41.427 42.059 -0.004 0.000 0.904 302 L HN 0.287 nan 8.230 nan 0.000 0.435 303 A N -0.549 122.247 122.820 -0.041 0.000 1.929 303 A HA -0.187 4.126 4.320 -0.012 0.000 0.216 303 A C 2.302 179.781 177.584 -0.175 0.000 1.176 303 A CA 1.000 52.986 52.037 -0.084 0.000 0.628 303 A CB -0.449 18.510 19.000 -0.070 0.000 0.816 303 A HN 0.333 nan 8.150 nan 0.000 0.444 304 R N -0.977 119.367 120.500 -0.259 0.000 2.189 304 R HA -0.060 4.273 4.340 -0.012 0.000 0.218 304 R C 2.239 178.447 176.300 -0.154 0.000 1.074 304 R CA 1.206 57.149 56.100 -0.261 0.000 0.991 304 R CB -0.111 29.966 30.300 -0.371 0.000 0.883 304 R HN 0.701 nan 8.270 nan 0.000 0.457 305 Q N -0.019 119.712 119.800 -0.114 0.000 2.083 305 Q HA -0.124 4.208 4.340 -0.012 0.000 0.198 305 Q C 1.743 177.699 176.000 -0.073 0.000 0.969 305 Q CA 1.345 57.103 55.803 -0.076 0.000 0.838 305 Q CB 0.343 29.049 28.738 -0.053 0.000 0.900 305 Q HN 0.348 nan 8.270 nan 0.000 0.436 306 Q N -0.993 118.762 119.800 -0.074 0.000 2.302 306 Q HA 0.122 4.454 4.340 -0.012 0.000 0.202 306 Q C -0.067 175.883 176.000 -0.083 0.000 0.936 306 Q CA 0.383 56.148 55.803 -0.063 0.000 0.886 306 Q CB 0.536 29.249 28.738 -0.043 0.000 0.986 306 Q HN 0.313 nan 8.270 nan 0.000 0.487 307 M N 0.263 119.796 119.600 -0.110 0.000 2.227 307 M HA 0.219 4.692 4.480 -0.012 0.000 0.335 307 M C 0.569 176.772 176.300 -0.162 0.000 1.053 307 M CA -0.380 54.839 55.300 -0.135 0.000 0.973 307 M CB 1.935 34.451 32.600 -0.140 0.000 1.623 307 M HN -0.036 nan 8.290 nan 0.000 0.434 308 S N 1.575 117.160 115.700 -0.191 0.000 2.461 308 S HA 0.063 4.525 4.470 -0.012 0.000 0.228 308 S C 0.478 174.966 174.600 -0.186 0.000 1.005 308 S CA 0.373 58.450 58.200 -0.205 0.000 0.942 308 S CB 0.047 63.078 63.200 -0.283 0.000 0.776 308 S HN 0.803 nan 8.310 nan 0.000 0.514 309 Q N 0.196 119.886 119.800 -0.184 0.000 2.416 309 Q HA 0.364 4.697 4.340 -0.012 0.000 0.281 309 Q C -2.706 173.206 176.000 -0.147 0.000 1.067 309 Q CA -2.317 53.407 55.803 -0.133 0.000 0.809 309 Q CB 2.038 30.720 28.738 -0.094 0.000 1.418 309 Q HN -0.005 nan 8.270 nan 0.000 0.411 310 P HA 0.009 nan 4.420 nan 0.000 0.247 310 P C 0.282 177.419 177.300 -0.272 0.000 1.225 310 P CA 1.043 63.961 63.100 -0.302 0.000 0.768 310 P CB 0.037 31.468 31.700 -0.448 0.000 1.020 311 G N -0.492 108.256 108.800 -0.086 0.000 2.757 311 G HA2 -0.009 3.944 3.960 -0.012 0.000 0.638 311 G HA3 -0.009 3.944 3.960 -0.012 0.000 0.638 311 G C 0.604 175.609 174.900 0.175 0.000 1.344 311 G CA -0.511 44.586 45.100 -0.005 0.000 0.855 311 G HN 0.286 nan 8.290 nan 0.000 0.537 312 G N -0.978 107.914 108.800 0.153 0.000 3.062 312 G HA2 0.460 4.413 3.960 -0.012 0.000 0.228 312 G HA3 0.460 4.413 3.960 -0.012 0.000 0.228 312 G C 0.706 175.750 174.900 0.240 0.000 1.094 312 G CA 0.459 45.697 45.100 0.230 0.000 0.782 312 G HN 0.560 nan 8.290 nan 0.000 0.541 313 M N 1.280 121.018 119.600 0.230 0.000 2.233 313 M HA 0.522 4.995 4.480 -0.012 0.000 0.355 313 M C -0.738 175.754 176.300 0.319 0.000 1.191 313 M CA -0.697 54.722 55.300 0.198 0.000 1.101 313 M CB 1.424 34.080 32.600 0.095 0.000 1.592 313 M HN -0.144 nan 8.290 nan 0.000 0.461 314 I N 1.845 122.578 120.570 0.272 0.000 2.474 314 I HA 0.668 4.830 4.170 -0.012 0.000 0.294 314 I C -0.227 176.053 176.117 0.272 0.000 1.005 314 I CA -0.771 60.710 61.300 0.302 0.000 1.113 314 I CB 2.154 40.292 38.000 0.230 0.000 1.289 314 I HN 0.772 nan 8.210 nan 0.000 0.436 315 A N 6.352 129.354 122.820 0.304 0.000 2.342 315 A HA 0.895 5.208 4.320 -0.012 0.000 0.323 315 A C -1.019 176.716 177.584 0.252 0.000 1.125 315 A CA -0.366 51.804 52.037 0.222 0.000 0.785 315 A CB 0.801 19.972 19.000 0.285 0.000 1.221 315 A HN 0.619 nan 8.150 nan 0.000 0.463 316 F N -0.350 119.625 119.950 0.041 0.000 2.601 316 F HA 0.791 5.310 4.527 -0.012 0.000 0.309 316 F C -0.598 175.169 175.800 -0.055 0.000 1.089 316 F CA -0.873 57.096 58.000 -0.050 0.000 0.940 316 F CB 1.356 40.297 39.000 -0.098 0.000 1.273 316 F HN 0.514 nan 8.300 nan 0.000 0.450 317 E N 2.380 122.639 120.200 0.099 0.000 2.191 317 E HA 0.554 4.897 4.350 -0.012 0.000 0.274 317 E C -1.625 175.043 176.600 0.112 0.000 0.948 317 E CA -1.089 55.334 56.400 0.039 0.000 0.802 317 E CB 2.559 32.279 29.700 0.033 0.000 1.137 317 E HN 0.521 nan 8.360 nan 0.000 0.397 318 L N 2.709 123.973 121.223 0.068 0.000 2.331 318 L HA 0.271 4.604 4.340 -0.012 0.000 0.275 318 L C 0.840 177.729 176.870 0.030 0.000 1.022 318 L CA -0.020 54.858 54.840 0.064 0.000 0.812 318 L CB 1.511 43.587 42.059 0.029 0.000 1.257 318 L HN 0.457 nan 8.230 nan 0.000 0.435 319 K N 1.849 122.259 120.400 0.017 0.000 2.062 319 K HA 0.016 4.329 4.320 -0.012 0.000 0.205 319 K C 1.486 178.096 176.600 0.015 0.000 1.051 319 K CA 1.240 57.533 56.287 0.011 0.000 0.941 319 K CB -0.217 32.282 32.500 -0.001 0.000 0.719 319 K HN 0.893 nan 8.250 nan 0.000 0.440 320 G N 0.095 108.906 108.800 0.018 0.000 2.807 320 G HA2 0.142 4.095 3.960 -0.012 0.000 0.207 320 G HA3 0.142 4.095 3.960 -0.012 0.000 0.207 320 G C 0.700 175.619 174.900 0.031 0.000 1.151 320 G CA 0.466 45.579 45.100 0.022 0.000 0.800 320 G HN 0.511 nan 8.290 nan 0.000 0.523 321 G N 0.249 109.071 108.800 0.036 0.000 2.547 321 G HA2 -0.361 3.592 3.960 -0.012 0.000 0.271 321 G HA3 -0.361 3.592 3.960 -0.012 0.000 0.271 321 G C 1.130 176.082 174.900 0.087 0.000 1.209 321 G CA 0.197 45.328 45.100 0.052 0.000 0.959 321 G HN 0.608 nan 8.290 nan 0.000 0.563 322 I N 1.464 122.097 120.570 0.105 0.000 2.315 322 I HA 0.033 4.196 4.170 -0.012 0.000 0.248 322 I C 2.758 178.942 176.117 0.112 0.000 1.117 322 I CA 2.592 63.993 61.300 0.169 0.000 1.404 322 I CB -0.679 37.398 38.000 0.129 0.000 1.071 322 I HN 0.710 nan 8.210 nan 0.000 0.419 323 G N 0.132 108.971 108.800 0.066 0.000 2.418 323 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.217 323 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.217 323 G C 1.706 176.619 174.900 0.022 0.000 1.158 323 G CA 0.675 45.800 45.100 0.042 0.000 0.771 323 G HN 0.543 nan 8.290 nan 0.000 0.545 324 A N 0.702 123.534 122.820 0.020 0.000 2.015 324 A HA 0.252 4.565 4.320 -0.012 0.000 0.219 324 A C 2.588 180.153 177.584 -0.032 0.000 1.163 324 A CA 1.808 53.854 52.037 0.016 0.000 0.646 324 A CB -0.765 18.249 19.000 0.024 0.000 0.806 324 A HN 0.474 nan 8.150 nan 0.000 0.448 325 G N -0.112 108.598 108.800 -0.150 0.000 2.453 325 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.215 325 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.215 325 G C 1.720 176.335 174.900 -0.476 0.000 1.201 325 G CA 0.855 45.583 45.100 -0.619 0.000 0.784 325 G HN 0.536 nan 8.290 nan 0.000 0.545 326 R N -0.037 120.314 120.500 -0.248 0.000 2.117 326 R HA -0.047 4.286 4.340 -0.012 0.000 0.243 326 R C 2.830 179.114 176.300 -0.026 0.000 1.143 326 R CA 1.371 57.429 56.100 -0.070 0.000 0.968 326 R CB -0.225 30.085 30.300 0.017 0.000 0.863 326 R HN 0.298 nan 8.270 nan 0.000 0.444 327 R N -0.745 119.755 120.500 -0.001 0.000 2.075 327 R HA -0.078 4.255 4.340 -0.012 0.000 0.226 327 R C 2.117 178.439 176.300 0.037 0.000 1.114 327 R CA 1.203 57.317 56.100 0.022 0.000 0.972 327 R CB -0.342 29.980 30.300 0.036 0.000 0.869 327 R HN 0.175 nan 8.270 nan 0.000 0.437 328 F N 1.490 121.396 119.950 -0.073 0.000 2.075 328 F HA -0.247 4.273 4.527 -0.012 0.000 0.297 328 F C 2.202 177.967 175.800 -0.059 0.000 1.113 328 F CA 1.522 59.490 58.000 -0.052 0.000 1.218 328 F CB -0.033 38.945 39.000 -0.036 0.000 0.984 328 F HN -0.129 nan 8.300 nan 0.000 0.472 329 M N 0.508 120.125 119.600 0.028 0.000 2.086 329 M HA -0.237 4.235 4.480 -0.012 0.000 0.261 329 M C 1.819 178.062 176.300 -0.095 0.000 1.067 329 M CA 1.791 57.066 55.300 -0.042 0.000 1.116 329 M CB -1.885 30.732 32.600 0.029 0.000 1.348 329 M HN 0.302 nan 8.290 nan 0.000 0.407 330 N N -0.042 118.622 118.700 -0.060 0.000 2.512 330 N HA 0.024 4.757 4.740 -0.012 0.000 0.183 330 N C 1.400 176.867 175.510 -0.073 0.000 1.073 330 N CA 0.598 53.620 53.050 -0.046 0.000 0.911 330 N CB 0.040 38.516 38.487 -0.018 0.000 0.964 330 N HN 0.330 nan 8.380 nan 0.000 0.447 331 A N 0.621 123.364 122.820 -0.128 0.000 2.178 331 A HA 0.148 4.460 4.320 -0.012 0.000 0.211 331 A C 0.722 178.202 177.584 -0.172 0.000 1.157 331 A CA -0.068 51.885 52.037 -0.139 0.000 0.780 331 A CB -0.007 18.905 19.000 -0.148 0.000 0.828 331 A HN 0.115 nan 8.150 nan 0.000 0.476 332 L N 0.266 121.355 121.223 -0.223 0.000 2.455 332 L HA 0.082 4.415 4.340 -0.012 0.000 0.272 332 L C 1.153 177.988 176.870 -0.058 0.000 1.174 332 L CA -0.012 54.726 54.840 -0.170 0.000 0.869 332 L CB 0.661 42.624 42.059 -0.159 0.000 1.130 332 L HN 0.394 nan 8.230 nan 0.000 0.474 333 Q N 1.860 121.646 119.800 -0.025 0.000 2.391 333 Q HA 0.171 4.503 4.340 -0.012 0.000 0.243 333 Q C 1.458 177.466 176.000 0.014 0.000 0.874 333 Q CA 0.145 55.943 55.803 -0.008 0.000 0.950 333 Q CB 0.757 29.486 28.738 -0.016 0.000 1.103 333 Q HN 0.695 nan 8.270 nan 0.000 0.544 334 L N -0.768 120.482 121.223 0.045 0.000 2.356 334 L HA 0.256 4.589 4.340 -0.012 0.000 0.193 334 L C 0.029 176.927 176.870 0.048 0.000 1.087 334 L CA 0.064 54.924 54.840 0.033 0.000 0.817 334 L CB 0.325 42.400 42.059 0.027 0.000 1.035 334 L HN 0.109 nan 8.230 nan 0.000 0.482 335 F N 0.950 120.878 119.950 -0.036 0.000 2.629 335 F HA -0.079 4.441 4.527 -0.012 0.000 0.369 335 F C 0.906 176.693 175.800 -0.022 0.000 1.125 335 F CA 0.499 58.489 58.000 -0.017 0.000 1.330 335 F CB 0.414 39.412 39.000 -0.004 0.000 1.071 335 F HN -0.020 nan 8.300 nan 0.000 0.595 336 S N 3.060 118.844 115.700 0.140 0.000 2.565 336 S HA 0.536 4.999 4.470 -0.012 0.000 0.290 336 S C -0.292 174.373 174.600 0.109 0.000 1.150 336 S CA -0.990 57.260 58.200 0.084 0.000 1.058 336 S CB 1.364 64.584 63.200 0.034 0.000 1.032 336 S HN 0.400 nan 8.310 nan 0.000 0.510 337 R N 1.655 122.200 120.500 0.074 0.000 2.235 337 R HA 0.639 4.972 4.340 -0.012 0.000 0.338 337 R C -0.347 175.988 176.300 0.059 0.000 1.087 337 R CA -0.118 56.026 56.100 0.073 0.000 0.948 337 R CB 0.482 30.814 30.300 0.054 0.000 1.099 337 R HN 0.660 nan 8.270 nan 0.000 0.483 338 A N 1.816 124.674 122.820 0.064 0.000 2.608 338 A HA 0.471 4.784 4.320 -0.012 0.000 0.292 338 A C -0.431 177.184 177.584 0.050 0.000 1.066 338 A CA -0.878 51.188 52.037 0.049 0.000 0.676 338 A CB 0.905 19.928 19.000 0.038 0.000 1.277 338 A HN 0.407 nan 8.150 nan 0.000 0.413 339 V N -0.495 119.446 119.914 0.045 0.000 3.385 339 V HA 0.845 4.958 4.120 -0.012 0.000 0.301 339 V C 0.475 176.600 176.094 0.052 0.000 1.082 339 V CA 0.595 62.926 62.300 0.052 0.000 1.085 339 V CB 0.826 32.683 31.823 0.056 0.000 1.152 339 V HN 2.813 nan 8.190 nan 0.000 0.465 340 S N 0.455 116.195 115.700 0.067 0.000 3.913 340 S HA 0.068 4.531 4.470 -0.012 0.000 0.694 340 S C -1.048 173.533 174.600 -0.030 0.000 1.028 340 S CA 0.332 58.552 58.200 0.032 0.000 1.147 340 S CB -1.122 62.085 63.200 0.012 0.000 0.491 340 S HN 2.569 nan 8.310 nan 0.000 0.680 341 L N -0.507 120.642 121.223 -0.123 0.000 2.892 341 L HA 0.880 5.212 4.340 -0.012 0.000 0.269 341 L C 0.818 177.398 176.870 -0.484 0.000 1.058 341 L CA -0.023 54.655 54.840 -0.271 0.000 0.923 341 L CB 0.857 42.718 42.059 -0.329 0.000 1.518 341 L HN 2.249 nan 8.230 nan 0.000 0.402 342 G N -0.168 108.149 108.800 -0.806 0.000 2.198 342 G HA2 -0.163 3.789 3.960 -0.012 0.000 0.257 342 G HA3 -0.163 3.789 3.960 -0.012 0.000 0.257 342 G C -0.474 174.128 174.900 -0.497 0.000 1.042 342 G CA 0.424 44.746 45.100 -1.296 0.000 0.791 342 G HN 0.784 nan 8.290 nan 0.000 0.502 343 D N -1.173 119.066 120.400 -0.269 0.000 2.272 343 D HA 0.698 5.330 4.640 -0.012 0.000 0.247 343 D C 1.438 177.721 176.300 -0.030 0.000 0.990 343 D CA 0.158 54.085 54.000 -0.121 0.000 0.931 343 D CB 1.285 42.022 40.800 -0.105 0.000 1.195 343 D HN 0.255 nan 8.370 nan 0.000 0.477 344 A N 1.223 123.982 122.820 -0.102 0.000 1.933 344 A HA -0.104 4.209 4.320 -0.012 0.000 0.218 344 A C 0.721 178.249 177.584 -0.093 0.000 1.175 344 A CA 1.141 53.109 52.037 -0.115 0.000 0.628 344 A CB -0.373 18.497 19.000 -0.217 0.000 0.814 344 A HN 0.537 nan 8.150 nan 0.000 0.444 345 E N 0.959 121.099 120.200 -0.100 0.000 2.266 345 E HA 0.398 4.741 4.350 -0.012 0.000 0.277 345 E C -0.880 175.622 176.600 -0.163 0.000 1.018 345 E CA -0.531 55.794 56.400 -0.125 0.000 0.840 345 E CB 0.631 30.273 29.700 -0.097 0.000 1.082 345 E HN 0.087 nan 8.360 nan 0.000 0.395 346 S N 2.556 118.077 115.700 -0.299 0.000 2.531 346 S HA 0.304 4.767 4.470 -0.012 0.000 0.279 346 S C 0.352 174.782 174.600 -0.285 0.000 1.305 346 S CA -0.514 57.391 58.200 -0.493 0.000 1.058 346 S CB 0.143 62.563 63.200 -1.300 0.000 0.899 346 S HN 0.326 nan 8.310 nan 0.000 0.493 347 L N 1.870 123.077 121.223 -0.028 0.000 2.333 347 L HA 0.898 5.230 4.340 -0.012 0.000 0.269 347 L C -0.125 176.972 176.870 0.379 0.000 1.010 347 L CA -0.964 53.966 54.840 0.150 0.000 0.818 347 L CB 1.741 43.833 42.059 0.055 0.000 1.306 347 L HN 0.685 nan 8.230 nan 0.000 0.430 348 A N 2.066 125.069 122.820 0.305 0.000 2.427 348 A HA 0.713 5.026 4.320 -0.012 0.000 0.298 348 A C -1.128 176.548 177.584 0.153 0.000 1.036 348 A CA -0.476 51.715 52.037 0.258 0.000 0.701 348 A CB 1.904 21.055 19.000 0.250 0.000 1.250 348 A HN 0.747 nan 8.150 nan 0.000 0.412 349 Q N 1.039 120.906 119.800 0.112 0.000 2.605 349 Q HA 0.737 5.070 4.340 -0.012 0.000 0.296 349 Q C -0.987 175.059 176.000 0.077 0.000 1.056 349 Q CA -0.892 54.960 55.803 0.082 0.000 0.778 349 Q CB 1.942 30.703 28.738 0.037 0.000 1.497 349 Q HN 0.806 nan 8.270 nan 0.000 0.443 350 H N 0.283 119.312 119.070 -0.069 0.000 2.888 350 H HA 0.202 4.750 4.556 -0.012 0.000 0.280 350 H C -2.496 172.761 175.328 -0.119 0.000 1.431 350 H CA -1.517 54.471 56.048 -0.100 0.000 1.573 350 H CB 1.578 31.312 29.762 -0.047 0.000 1.924 350 H HN 0.485 nan 8.280 nan 0.000 0.645 351 P HA -0.150 nan 4.420 nan 0.000 0.218 351 P C 1.509 178.538 177.300 -0.452 0.000 1.146 351 P CA 2.047 64.845 63.100 -0.502 0.000 0.820 351 P CB 0.108 31.392 31.700 -0.692 0.000 0.778 352 A N 0.025 122.473 122.820 -0.620 0.000 1.908 352 A HA -0.188 4.125 4.320 -0.012 0.000 0.218 352 A C 2.112 179.563 177.584 -0.221 0.000 1.181 352 A CA 2.402 54.184 52.037 -0.425 0.000 0.627 352 A CB -1.299 17.426 19.000 -0.457 0.000 0.818 352 A HN 0.373 nan 8.150 nan 0.000 0.445 353 S N -3.020 112.567 115.700 -0.189 0.000 2.575 353 S HA 0.568 5.031 4.470 -0.012 0.000 0.237 353 S C 0.828 175.459 174.600 0.052 0.000 0.975 353 S CA 0.170 58.414 58.200 0.073 0.000 0.960 353 S CB 0.083 63.439 63.200 0.261 0.000 0.822 353 S HN 0.454 nan 8.310 nan 0.000 0.472 354 M N 0.260 119.846 119.600 -0.023 0.000 2.312 354 M HA 0.132 4.605 4.480 -0.012 0.000 0.172 354 M C 1.723 178.003 176.300 -0.034 0.000 2.078 354 M CA 0.837 56.131 55.300 -0.010 0.000 1.133 354 M CB -0.363 32.239 32.600 0.002 0.000 1.454 354 M HN 0.242 nan 8.290 nan 0.000 0.625 355 T N -0.497 114.008 114.554 -0.082 0.000 2.770 355 T HA -0.062 4.281 4.350 -0.012 0.000 0.263 355 T C 0.659 175.441 174.700 0.137 0.000 1.039 355 T CA 1.200 63.295 62.100 -0.009 0.000 1.142 355 T CB -0.447 68.368 68.868 -0.089 0.000 0.868 355 T HN 0.284 nan 8.240 nan 0.000 0.435 356 H N 0.761 119.659 119.070 -0.285 0.000 2.476 356 H HA 0.598 5.147 4.556 -0.012 0.000 0.256 356 H C 1.436 176.643 175.328 -0.202 0.000 1.321 356 H CA -0.968 54.824 56.048 -0.426 0.000 1.056 356 H CB -0.010 29.461 29.762 -0.485 0.000 1.643 356 H HN 0.321 nan 8.280 nan 0.000 0.541 357 S N -0.131 115.563 115.700 -0.010 0.000 2.395 357 S HA -0.039 4.423 4.470 -0.012 0.000 0.225 357 S C 1.304 175.948 174.600 0.073 0.000 1.027 357 S CA 0.656 58.868 58.200 0.021 0.000 0.965 357 S CB 0.157 63.370 63.200 0.022 0.000 0.812 357 S HN 0.266 nan 8.310 nan 0.000 0.482 358 S N 0.309 116.072 115.700 0.105 0.000 2.912 358 S HA 0.477 4.939 4.470 -0.012 0.000 0.184 358 S C -0.816 173.977 174.600 0.321 0.000 1.390 358 S CA -0.669 57.624 58.200 0.155 0.000 1.088 358 S CB -0.301 62.969 63.200 0.117 0.000 1.284 358 S HN 0.565 nan 8.310 nan 0.000 0.502 359 Y N 1.691 122.013 120.300 0.036 0.000 2.471 359 Y HA 0.178 4.721 4.550 -0.012 0.000 0.249 359 Y C 0.987 176.903 175.900 0.027 0.000 1.116 359 Y CA 0.057 58.178 58.100 0.035 0.000 1.240 359 Y CB 0.009 38.502 38.460 0.056 0.000 1.251 359 Y HN 0.614 nan 8.280 nan 0.000 0.527 360 T N -2.019 112.623 114.554 0.146 0.000 0.541 360 T HA -0.184 4.158 4.350 -0.012 0.000 0.774 360 T C -1.715 173.027 174.700 0.070 0.000 0.992 360 T CA -0.061 62.086 62.100 0.078 0.000 4.077 360 T CB -0.964 67.926 68.868 0.037 0.000 2.303 360 T HN 0.039 nan 8.240 nan 0.000 0.398 361 P HA -0.119 nan 4.420 nan 0.000 0.218 361 P C 1.387 178.702 177.300 0.025 0.000 1.147 361 P CA 1.790 64.913 63.100 0.039 0.000 0.827 361 P CB 0.043 31.758 31.700 0.025 0.000 0.778 362 E N -0.494 119.709 120.200 0.006 0.000 2.021 362 E HA -0.112 4.231 4.350 -0.012 0.000 0.189 362 E C 1.978 178.552 176.600 -0.044 0.000 0.980 362 E CA 0.949 57.335 56.400 -0.022 0.000 0.803 362 E CB -0.808 28.870 29.700 -0.037 0.000 0.766 362 E HN 0.320 nan 8.360 nan 0.000 0.449 363 E N 0.475 120.636 120.200 -0.064 0.000 2.219 363 E HA -0.218 4.125 4.350 -0.012 0.000 0.198 363 E C 2.048 178.599 176.600 -0.080 0.000 0.998 363 E CA 0.825 57.141 56.400 -0.140 0.000 0.818 363 E CB -0.060 29.508 29.700 -0.221 0.000 0.741 363 E HN 0.126 nan 8.360 nan 0.000 0.477 364 R N 0.157 120.714 120.500 0.095 0.000 2.075 364 R HA -0.071 4.262 4.340 -0.012 0.000 0.232 364 R C 2.416 178.752 176.300 0.059 0.000 1.126 364 R CA 0.990 57.189 56.100 0.165 0.000 0.963 364 R CB -0.271 30.119 30.300 0.149 0.000 0.858 364 R HN 0.097 nan 8.270 nan 0.000 0.435 365 A N 0.863 123.689 122.820 0.010 0.000 1.908 365 A HA -0.238 4.075 4.320 -0.012 0.000 0.218 365 A C 1.801 179.372 177.584 -0.021 0.000 1.181 365 A CA 1.824 53.859 52.037 -0.003 0.000 0.627 365 A CB -0.727 18.266 19.000 -0.013 0.000 0.818 365 A HN 0.385 nan 8.150 nan 0.000 0.445 366 H N -2.084 116.834 119.070 -0.252 0.000 2.562 366 H HA 0.082 4.631 4.556 -0.012 0.000 0.274 366 H C -0.053 174.970 175.328 -0.508 0.000 1.038 366 H CA 0.278 56.093 56.048 -0.389 0.000 1.161 366 H CB -0.318 29.151 29.762 -0.489 0.000 1.318 366 H HN 0.541 nan 8.280 nan 0.000 0.617 367 Y N -2.076 118.158 120.300 -0.110 0.000 2.563 367 Y HA 0.338 4.881 4.550 -0.012 0.000 0.250 367 Y C 1.931 177.783 175.900 -0.080 0.000 1.126 367 Y CA -0.042 57.946 58.100 -0.186 0.000 1.231 367 Y CB 0.786 39.109 38.460 -0.228 0.000 1.288 367 Y HN 0.270 nan 8.280 nan 0.000 0.537 368 G N 0.605 109.451 108.800 0.077 0.000 2.213 368 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.236 368 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.236 368 G C 0.063 174.990 174.900 0.044 0.000 0.991 368 G CA -0.123 45.004 45.100 0.045 0.000 0.629 368 G HN 0.170 nan 8.290 nan 0.000 0.517 369 I N 3.026 123.636 120.570 0.066 0.000 2.329 369 I HA 0.401 4.563 4.170 -0.012 0.000 0.295 369 I C 1.221 177.352 176.117 0.022 0.000 1.109 369 I CA 0.299 61.621 61.300 0.036 0.000 1.297 369 I CB 1.143 39.178 38.000 0.058 0.000 1.433 369 I HN 0.240 nan 8.210 nan 0.000 0.509 370 S N 4.004 119.713 115.700 0.015 0.000 2.573 370 S HA -0.004 4.459 4.470 -0.012 0.000 0.277 370 S C 1.307 175.903 174.600 -0.007 0.000 1.346 370 S CA -0.251 57.958 58.200 0.015 0.000 1.034 370 S CB 0.898 64.118 63.200 0.032 0.000 0.879 370 S HN 0.637 nan 8.310 nan 0.000 0.528 371 E N 2.581 122.786 120.200 0.009 0.000 2.268 371 E HA 0.093 4.436 4.350 -0.012 0.000 0.195 371 E C 1.572 178.200 176.600 0.046 0.000 0.995 371 E CA 1.327 57.734 56.400 0.012 0.000 0.836 371 E CB -0.476 29.242 29.700 0.030 0.000 0.763 371 E HN 0.780 nan 8.360 nan 0.000 0.491 372 G N -0.324 108.506 108.800 0.050 0.000 3.393 372 G HA2 0.118 4.071 3.960 -0.012 0.000 0.255 372 G HA3 0.118 4.071 3.960 -0.012 0.000 0.255 372 G C -0.103 174.818 174.900 0.035 0.000 1.097 372 G CA -0.442 44.708 45.100 0.083 0.000 0.780 372 G HN 0.173 nan 8.290 nan 0.000 0.540 373 L N 1.459 122.674 121.223 -0.013 0.000 2.410 373 L HA 0.530 4.863 4.340 -0.012 0.000 0.273 373 L C -0.626 176.160 176.870 -0.140 0.000 1.144 373 L CA -0.021 54.766 54.840 -0.089 0.000 0.863 373 L CB 1.305 43.326 42.059 -0.062 0.000 1.140 373 L HN -0.129 nan 8.230 nan 0.000 0.463 374 V N 6.423 126.082 119.914 -0.424 0.000 2.483 374 V HA 0.492 4.605 4.120 -0.012 0.000 0.297 374 V C -0.037 175.765 176.094 -0.487 0.000 1.027 374 V CA -0.671 61.306 62.300 -0.538 0.000 0.855 374 V CB 1.494 32.629 31.823 -1.147 0.000 0.995 374 V HN 0.771 nan 8.190 nan 0.000 0.424 375 R N 4.739 125.135 120.500 -0.174 0.000 2.346 375 R HA 0.694 5.027 4.340 -0.012 0.000 0.311 375 R C -1.393 174.941 176.300 0.057 0.000 0.983 375 R CA -0.586 55.495 56.100 -0.031 0.000 0.880 375 R CB 1.062 31.381 30.300 0.033 0.000 1.100 375 R HN 0.649 nan 8.270 nan 0.000 0.453 376 L N 2.526 123.834 121.223 0.141 0.000 2.313 376 L HA 0.315 4.647 4.340 -0.012 0.000 0.283 376 L C -0.002 177.010 176.870 0.237 0.000 1.013 376 L CA -0.655 54.345 54.840 0.265 0.000 0.816 376 L CB 1.952 44.210 42.059 0.332 0.000 1.236 376 L HN 0.552 nan 8.230 nan 0.000 0.419 377 S N 2.940 118.771 115.700 0.218 0.000 2.415 377 S HA 0.396 4.859 4.470 -0.012 0.000 0.313 377 S C -0.264 174.417 174.600 0.134 0.000 1.067 377 S CA -0.584 57.671 58.200 0.092 0.000 1.099 377 S CB 0.394 63.563 63.200 -0.051 0.000 0.991 377 S HN 0.315 nan 8.310 nan 0.000 0.491 378 V N 5.737 125.754 119.914 0.172 0.000 2.555 378 V HA 0.509 4.622 4.120 -0.012 0.000 0.286 378 V C 1.344 177.528 176.094 0.151 0.000 1.044 378 V CA 0.119 62.508 62.300 0.148 0.000 1.026 378 V CB 0.834 32.771 31.823 0.190 0.000 0.981 378 V HN 0.924 nan 8.190 nan 0.000 0.480 379 G N 3.143 111.946 108.800 0.005 0.000 2.736 379 G HA2 0.536 4.488 3.960 -0.012 0.000 0.229 379 G HA3 0.536 4.488 3.960 -0.012 0.000 0.229 379 G C 0.306 175.191 174.900 -0.025 0.000 1.380 379 G CA -0.717 44.415 45.100 0.054 0.000 1.040 379 G HN 0.596 nan 8.290 nan 0.000 0.568 380 L N -0.274 120.878 121.223 -0.118 0.000 2.693 380 L HA 0.254 4.587 4.340 -0.012 0.000 0.235 380 L C 0.498 177.292 176.870 -0.127 0.000 1.127 380 L CA -0.040 54.695 54.840 -0.176 0.000 0.914 380 L CB -0.048 41.874 42.059 -0.229 0.000 1.193 380 L HN 0.361 nan 8.230 nan 0.000 0.502 381 E N 0.748 120.876 120.200 -0.120 0.000 2.442 381 E HA -0.070 4.273 4.350 -0.012 0.000 0.260 381 E C 0.118 176.670 176.600 -0.080 0.000 1.148 381 E CA 0.067 56.406 56.400 -0.102 0.000 0.976 381 E CB 0.296 29.923 29.700 -0.121 0.000 0.967 381 E HN -0.048 nan 8.360 nan 0.000 0.454 382 D N 0.845 121.206 120.400 -0.065 0.000 2.487 382 D HA -0.097 4.536 4.640 -0.012 0.000 0.243 382 D C 0.858 177.128 176.300 -0.050 0.000 1.154 382 D CA -0.025 53.944 54.000 -0.052 0.000 0.876 382 D CB 0.606 41.380 40.800 -0.044 0.000 1.161 382 D HN 0.338 nan 8.370 nan 0.000 0.478 383 I N 3.988 124.531 120.570 -0.044 0.000 2.264 383 I HA -0.266 3.897 4.170 -0.012 0.000 0.248 383 I C 1.459 177.542 176.117 -0.057 0.000 1.111 383 I CA 1.433 62.708 61.300 -0.043 0.000 1.382 383 I CB -0.116 37.864 38.000 -0.034 0.000 1.060 383 I HN 0.392 nan 8.210 nan 0.000 0.418 384 D N 0.600 120.967 120.400 -0.055 0.000 2.144 384 D HA -0.174 4.458 4.640 -0.012 0.000 0.199 384 D C 1.764 178.026 176.300 -0.064 0.000 0.984 384 D CA 1.438 55.399 54.000 -0.065 0.000 0.834 384 D CB -0.365 40.406 40.800 -0.048 0.000 0.955 384 D HN 0.433 nan 8.370 nan 0.000 0.465 385 D N 0.395 120.766 120.400 -0.048 0.000 2.144 385 D HA -0.070 4.563 4.640 -0.012 0.000 0.200 385 D C 2.395 178.682 176.300 -0.021 0.000 0.978 385 D CA 0.369 54.347 54.000 -0.037 0.000 0.833 385 D CB -0.125 40.653 40.800 -0.036 0.000 0.961 385 D HN 0.261 nan 8.370 nan 0.000 0.470 386 L N 0.313 121.528 121.223 -0.014 0.000 2.109 386 L HA -0.080 4.253 4.340 -0.012 0.000 0.207 386 L C 2.599 179.488 176.870 0.033 0.000 1.086 386 L CA 0.401 55.282 54.840 0.069 0.000 0.760 386 L CB -0.300 41.799 42.059 0.067 0.000 0.910 386 L HN -0.003 nan 8.230 nan 0.000 0.437 387 L N -0.137 121.023 121.223 -0.104 0.000 1.976 387 L HA -0.229 4.104 4.340 -0.012 0.000 0.209 387 L C 2.942 179.654 176.870 -0.263 0.000 1.071 387 L CA 1.396 56.050 54.840 -0.310 0.000 0.746 387 L CB -0.737 41.100 42.059 -0.370 0.000 0.890 387 L HN 0.243 nan 8.230 nan 0.000 0.432 388 A N -0.260 122.468 122.820 -0.154 0.000 1.927 388 A HA -0.355 3.957 4.320 -0.012 0.000 0.220 388 A C 1.957 179.507 177.584 -0.057 0.000 1.185 388 A CA 2.552 54.534 52.037 -0.091 0.000 0.639 388 A CB -0.787 18.180 19.000 -0.056 0.000 0.820 388 A HN 0.518 nan 8.150 nan 0.000 0.451 389 D N -1.092 119.291 120.400 -0.027 0.000 2.149 389 D HA -0.058 4.575 4.640 -0.012 0.000 0.201 389 D C 1.844 178.114 176.300 -0.050 0.000 0.972 389 D CA 1.248 55.243 54.000 -0.008 0.000 0.835 389 D CB -0.041 40.806 40.800 0.079 0.000 0.966 389 D HN 0.164 nan 8.370 nan 0.000 0.476 390 V N 0.260 120.153 119.914 -0.035 0.000 2.307 390 V HA -0.223 3.890 4.120 -0.012 0.000 0.245 390 V C 2.537 178.683 176.094 0.087 0.000 1.045 390 V CA 1.610 63.913 62.300 0.005 0.000 1.024 390 V CB -0.702 31.134 31.823 0.021 0.000 0.651 390 V HN 0.225 nan 8.190 nan 0.000 0.449 391 Q N -0.216 119.603 119.800 0.032 0.000 1.978 391 Q HA -0.341 3.992 4.340 -0.012 0.000 0.211 391 Q C 2.509 178.564 176.000 0.092 0.000 1.013 391 Q CA 2.708 58.587 55.803 0.128 0.000 0.869 391 Q CB -0.457 28.302 28.738 0.036 0.000 0.953 391 Q HN 0.603 nan 8.270 nan 0.000 0.415 392 Q N -0.307 119.508 119.800 0.026 0.000 2.217 392 Q HA -0.213 4.120 4.340 -0.012 0.000 0.209 392 Q C 1.600 177.596 176.000 -0.008 0.000 0.988 392 Q CA 1.907 57.713 55.803 0.005 0.000 0.878 392 Q CB -0.149 28.577 28.738 -0.021 0.000 0.909 392 Q HN 0.444 nan 8.270 nan 0.000 0.424 393 A N -0.071 122.726 122.820 -0.039 0.000 2.081 393 A HA 0.101 4.414 4.320 -0.012 0.000 0.214 393 A C 2.164 179.841 177.584 0.155 0.000 1.158 393 A CA 0.172 52.143 52.037 -0.109 0.000 0.724 393 A CB -0.182 18.485 19.000 -0.555 0.000 0.826 393 A HN 0.362 nan 8.150 nan 0.000 0.463 394 L N -0.523 120.845 121.223 0.241 0.000 2.056 394 L HA -0.147 4.186 4.340 -0.012 0.000 0.207 394 L C 2.465 179.407 176.870 0.120 0.000 1.078 394 L CA 1.421 56.396 54.840 0.226 0.000 0.749 394 L CB -0.464 41.683 42.059 0.146 0.000 0.901 394 L HN 0.281 nan 8.230 nan 0.000 0.433 395 K N 0.324 120.774 120.400 0.084 0.000 2.044 395 K HA -0.209 4.104 4.320 -0.012 0.000 0.210 395 K C 2.082 178.708 176.600 0.044 0.000 1.049 395 K CA 1.738 58.055 56.287 0.051 0.000 0.927 395 K CB -0.300 32.222 32.500 0.038 0.000 0.713 395 K HN 0.313 nan 8.250 nan 0.000 0.443 396 A N 0.916 123.762 122.820 0.043 0.000 2.167 396 A HA -0.073 4.240 4.320 -0.012 0.000 0.214 396 A C 1.989 179.602 177.584 0.048 0.000 1.151 396 A CA 1.371 53.426 52.037 0.030 0.000 0.735 396 A CB -0.362 18.642 19.000 0.006 0.000 0.802 396 A HN 0.387 nan 8.150 nan 0.000 0.467 397 S N 0.100 115.853 115.700 0.087 0.000 2.481 397 S HA 0.324 4.787 4.470 -0.012 0.000 0.231 397 S C 1.215 175.849 174.600 0.057 0.000 0.996 397 S CA 0.497 58.756 58.200 0.098 0.000 0.942 397 S CB -0.700 62.599 63.200 0.166 0.000 0.768 397 S HN 0.838 nan 8.310 nan 0.000 0.520 398 A N 0.000 122.846 122.820 0.043 0.000 2.254 398 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 398 A CA 0.000 52.053 52.037 0.028 0.000 0.836 398 A CB 0.000 19.013 19.000 0.021 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486