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 2xz6_1_C DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYCEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.985 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 A N 1.429 124.238 122.820 -0.018 0.000 1.927 2 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 2 A C 1.810 179.379 177.584 -0.025 0.000 1.185 2 A CA 2.338 54.362 52.037 -0.022 0.000 0.639 2 A CB -0.850 18.141 19.000 -0.015 0.000 0.820 2 A HN 0.401 nan 8.150 nan 0.000 0.451 3 N N -0.457 118.233 118.700 -0.016 0.000 2.062 3 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 3 N C 1.667 177.150 175.510 -0.044 0.000 1.042 3 N CA 1.578 54.627 53.050 -0.001 0.000 0.845 3 N CB -0.688 37.812 38.487 0.023 0.000 1.024 3 N HN 0.410 nan 8.380 nan 0.000 0.424 4 L N 1.092 122.264 121.223 -0.085 0.000 2.129 4 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 4 L C 2.197 178.910 176.870 -0.261 0.000 1.087 4 L CA 1.415 56.133 54.840 -0.203 0.000 0.757 4 L CB -0.523 41.453 42.059 -0.138 0.000 0.896 4 L HN 0.183 nan 8.230 nan 0.000 0.434 5 M N -1.120 118.390 119.600 -0.150 0.000 2.067 5 M HA -0.243 4.237 4.480 -0.000 0.000 0.260 5 M C 2.517 178.729 176.300 -0.147 0.000 1.069 5 M CA 1.999 57.219 55.300 -0.132 0.000 1.117 5 M CB -0.259 32.299 32.600 -0.071 0.000 1.334 5 M HN 0.242 nan 8.290 nan 0.000 0.407 6 R N 0.214 120.658 120.500 -0.094 0.000 2.073 6 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 6 R C 2.118 178.351 176.300 -0.112 0.000 1.134 6 R CA 1.653 57.727 56.100 -0.043 0.000 0.952 6 R CB -0.512 29.812 30.300 0.041 0.000 0.850 6 R HN 0.288 nan 8.270 nan 0.000 0.433 7 L N 1.658 122.725 121.223 -0.260 0.000 1.971 7 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 7 L C 1.927 178.281 176.870 -0.860 0.000 1.072 7 L CA 2.014 56.339 54.840 -0.858 0.000 0.758 7 L CB -0.544 40.798 42.059 -1.196 0.000 0.889 7 L HN 0.096 nan 8.230 nan 0.000 0.433 8 K N -0.824 119.086 120.400 -0.818 0.000 2.044 8 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 8 K C 2.346 178.654 176.600 -0.486 0.000 1.049 8 K CA 1.781 57.593 56.287 -0.792 0.000 0.927 8 K CB -0.503 31.699 32.500 -0.497 0.000 0.713 8 K HN 0.515 nan 8.250 nan 0.000 0.443 9 S N 1.359 116.897 115.700 -0.271 0.000 2.351 9 S HA -0.205 4.265 4.470 -0.000 0.000 0.220 9 S C 1.488 176.002 174.600 -0.142 0.000 1.035 9 S CA 1.973 60.098 58.200 -0.125 0.000 1.031 9 S CB -0.389 62.766 63.200 -0.074 0.000 0.928 9 S HN 0.200 nan 8.310 nan 0.000 0.433 10 D N 0.914 121.211 120.400 -0.172 0.000 2.221 10 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 10 D C 1.802 177.991 176.300 -0.186 0.000 0.982 10 D CA 0.769 54.700 54.000 -0.116 0.000 0.857 10 D CB -0.281 40.513 40.800 -0.011 0.000 0.934 10 D HN 0.401 nan 8.370 nan 0.000 0.475 11 L N -1.127 119.845 121.223 -0.418 0.000 2.209 11 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 11 L C 1.463 178.187 176.870 -0.244 0.000 1.094 11 L CA 0.528 55.076 54.840 -0.487 0.000 0.790 11 L CB 0.089 41.552 42.059 -0.993 0.000 0.932 11 L HN -0.024 nan 8.230 nan 0.000 0.447 12 F N -1.272 118.662 119.950 -0.026 0.000 2.592 12 F HA 0.141 4.668 4.527 0.000 0.000 0.280 12 F C 1.755 177.564 175.800 0.015 0.000 1.083 12 F CA -0.096 57.911 58.000 0.011 0.000 1.365 12 F CB -0.462 38.539 39.000 0.001 0.000 1.100 12 F HN -0.012 nan 8.300 nan 0.000 0.633 13 N N 0.340 119.141 118.700 0.168 0.000 2.322 13 N HA 0.068 4.808 4.740 -0.000 0.000 0.194 13 N C 1.573 177.124 175.510 0.069 0.000 1.126 13 N CA 0.159 53.269 53.050 0.100 0.000 0.845 13 N CB 0.203 38.729 38.487 0.065 0.000 0.976 13 N HN 0.184 nan 8.380 nan 0.000 0.475 14 R N 0.735 121.276 120.500 0.070 0.000 2.023 14 R HA 0.150 4.490 4.340 -0.000 0.000 0.217 14 R C 0.806 177.144 176.300 0.064 0.000 1.255 14 R CA 0.677 56.809 56.100 0.053 0.000 0.981 14 R CB -0.187 30.138 30.300 0.041 0.000 0.853 14 R HN 0.188 nan 8.270 nan 0.000 0.463 15 S N 0.456 116.204 115.700 0.079 0.000 2.722 15 S HA 0.569 5.039 4.470 -0.000 0.000 0.292 15 S C -2.436 172.220 174.600 0.094 0.000 1.135 15 S CA -1.446 56.801 58.200 0.079 0.000 1.003 15 S CB 1.402 64.650 63.200 0.079 0.000 1.067 15 S HN 0.070 nan 8.310 nan 0.000 0.546 16 P HA 0.129 nan 4.420 nan 0.000 0.269 16 P C -0.090 177.277 177.300 0.111 0.000 1.217 16 P CA -0.369 62.780 63.100 0.081 0.000 0.783 16 P CB 0.244 31.978 31.700 0.057 0.000 0.898 17 M N 1.651 121.321 119.600 0.117 0.000 2.240 17 M HA 0.036 4.516 4.480 -0.000 0.000 0.317 17 M C -0.084 176.319 176.300 0.172 0.000 1.087 17 M CA -0.239 55.160 55.300 0.165 0.000 1.176 17 M CB 0.100 32.792 32.600 0.153 0.000 1.439 17 M HN 0.320 nan 8.290 nan 0.000 0.452 18 Y N 5.866 126.222 120.300 0.094 0.000 2.721 18 Y HA 0.128 4.678 4.550 -0.000 0.000 0.329 18 Y C -1.893 174.000 175.900 -0.011 0.000 1.211 18 Y CA -1.274 56.834 58.100 0.013 0.000 1.512 18 Y CB 0.343 38.790 38.460 -0.022 0.000 1.249 18 Y HN 0.464 nan 8.280 nan 0.000 0.549 19 P HA 0.231 nan 4.420 nan 0.000 0.249 19 P C -0.058 176.937 177.300 -0.508 0.000 1.229 19 P CA 0.995 63.878 63.100 -0.362 0.000 0.788 19 P CB 0.089 31.634 31.700 -0.258 0.000 1.072 20 G N 0.951 108.966 108.800 -1.310 0.000 2.699 20 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 20 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 20 G C -3.110 171.253 174.900 -0.895 0.000 1.301 20 G CA -0.893 43.540 45.100 -1.111 0.000 0.816 20 G HN 0.001 nan 8.290 nan 0.000 0.595 21 P HA 0.454 nan 4.420 nan 0.000 0.272 21 P C 0.342 177.559 177.300 -0.139 0.000 1.240 21 P CA 0.736 63.648 63.100 -0.314 0.000 0.791 21 P CB 1.090 32.565 31.700 -0.376 0.000 0.978 22 T N -3.545 110.974 114.554 -0.059 0.000 2.841 22 T HA 0.296 4.646 4.350 -0.000 0.000 0.296 22 T C 0.987 175.693 174.700 0.010 0.000 1.166 22 T CA -0.900 61.209 62.100 0.016 0.000 1.007 22 T CB 1.731 70.590 68.868 -0.015 0.000 1.253 22 T HN 0.348 nan 8.240 nan 0.000 0.511 23 K N 0.104 120.516 120.400 0.020 0.000 2.113 23 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 23 K C 1.169 177.727 176.600 -0.070 0.000 1.047 23 K CA 2.159 58.428 56.287 -0.030 0.000 0.928 23 K CB -0.292 32.155 32.500 -0.088 0.000 0.716 23 K HN 0.576 nan 8.250 nan 0.000 0.446 24 D N 0.743 121.110 120.400 -0.055 0.000 2.103 24 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 24 D C 0.030 176.308 176.300 -0.038 0.000 0.978 24 D CA 1.067 55.035 54.000 -0.054 0.000 0.829 24 D CB 0.035 40.809 40.800 -0.043 0.000 0.981 24 D HN 0.223 nan 8.370 nan 0.000 0.464 25 D N 1.265 121.648 120.400 -0.028 0.000 2.483 25 D HA 0.240 4.880 4.640 -0.000 0.000 0.281 25 D C -2.371 173.919 176.300 -0.018 0.000 1.174 25 D CA -1.328 52.663 54.000 -0.014 0.000 0.938 25 D CB 1.573 42.375 40.800 0.004 0.000 1.002 25 D HN 0.087 nan 8.370 nan 0.000 0.501 26 P HA 0.312 nan 4.420 nan 0.000 0.274 26 P C -0.554 176.730 177.300 -0.026 0.000 1.256 26 P CA -0.774 62.313 63.100 -0.020 0.000 0.795 26 P CB 1.036 32.737 31.700 0.003 0.000 1.038 27 L N -0.168 121.034 121.223 -0.034 0.000 2.445 27 L HA 0.557 4.897 4.340 -0.000 0.000 0.262 27 L C -1.184 175.700 176.870 0.024 0.000 0.974 27 L CA -0.043 54.780 54.840 -0.028 0.000 0.822 27 L CB 2.012 44.002 42.059 -0.116 0.000 1.339 27 L HN 0.232 nan 8.230 nan 0.000 0.409 28 T N 3.673 118.267 114.554 0.067 0.000 2.786 28 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 28 T C -0.837 173.957 174.700 0.156 0.000 0.992 28 T CA -0.360 61.795 62.100 0.092 0.000 0.954 28 T CB 1.372 70.280 68.868 0.067 0.000 0.934 28 T HN 0.364 nan 8.240 nan 0.000 0.440 29 V N 3.857 123.868 119.914 0.163 0.000 2.435 29 V HA 0.461 4.581 4.120 -0.000 0.000 0.290 29 V C 0.297 176.483 176.094 0.153 0.000 1.030 29 V CA -0.672 61.760 62.300 0.220 0.000 0.881 29 V CB 1.803 33.750 31.823 0.208 0.000 0.983 29 V HN 0.947 nan 8.190 nan 0.000 0.445 30 T N 6.489 121.130 114.554 0.144 0.000 2.770 30 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 30 T C -0.412 174.302 174.700 0.023 0.000 0.997 30 T CA -0.362 61.780 62.100 0.070 0.000 0.949 30 T CB 0.757 69.650 68.868 0.042 0.000 0.941 30 T HN 0.181 nan 8.240 nan 0.000 0.457 31 L N 2.930 124.147 121.223 -0.011 0.000 2.357 31 L HA 0.770 5.110 4.340 -0.000 0.000 0.273 31 L C 0.758 177.530 176.870 -0.164 0.000 1.080 31 L CA 0.140 54.901 54.840 -0.132 0.000 0.803 31 L CB 1.199 43.198 42.059 -0.100 0.000 1.174 31 L HN 0.839 nan 8.230 nan 0.000 0.443 32 G N 2.219 110.813 108.800 -0.344 0.000 2.684 32 G HA2 0.502 4.462 3.960 -0.000 0.000 0.289 32 G HA3 0.502 4.462 3.960 -0.000 0.000 0.289 32 G C -1.558 173.079 174.900 -0.438 0.000 1.416 32 G CA -0.348 44.613 45.100 -0.233 0.000 1.235 32 G HN 0.161 nan 8.290 nan 0.000 0.576 33 F N 1.230 121.077 119.950 -0.171 0.000 2.404 33 F HA 0.580 5.107 4.527 -0.000 0.000 0.339 33 F C 0.788 176.533 175.800 -0.091 0.000 1.105 33 F CA -0.365 57.517 58.000 -0.197 0.000 1.087 33 F CB 2.579 41.365 39.000 -0.358 0.000 1.143 33 F HN 0.212 nan 8.300 nan 0.000 0.491 34 T N 4.918 119.550 114.554 0.130 0.000 2.842 34 T HA 0.331 4.681 4.350 -0.000 0.000 0.308 34 T C -0.837 173.980 174.700 0.194 0.000 1.041 34 T CA -0.445 61.728 62.100 0.122 0.000 0.964 34 T CB 0.695 69.603 68.868 0.067 0.000 0.972 34 T HN 0.292 nan 8.240 nan 0.000 0.460 35 L N 3.911 125.257 121.223 0.205 0.000 2.281 35 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 35 L C 1.129 178.180 176.870 0.301 0.000 1.074 35 L CA 0.449 55.453 54.840 0.274 0.000 0.817 35 L CB 0.778 42.990 42.059 0.254 0.000 1.168 35 L HN 0.638 nan 8.230 nan 0.000 0.434 36 Q N 1.789 121.682 119.800 0.155 0.000 2.287 36 Q HA 0.143 4.483 4.340 -0.000 0.000 0.201 36 Q C -0.450 175.313 176.000 -0.395 0.000 0.946 36 Q CA 0.600 56.379 55.803 -0.040 0.000 0.868 36 Q CB 0.696 29.401 28.738 -0.054 0.000 0.967 36 Q HN 0.712 nan 8.270 nan 0.000 0.516 37 D N -0.962 119.291 120.400 -0.246 0.000 2.886 37 D HA 0.254 4.894 4.640 -0.000 0.000 0.216 37 D C -1.510 174.785 176.300 -0.009 0.000 1.256 37 D CA -0.386 53.421 54.000 -0.322 0.000 0.844 37 D CB 1.468 42.167 40.800 -0.169 0.000 1.669 37 D HN -0.033 nan 8.370 nan 0.000 0.513 38 I N 4.172 124.800 120.570 0.096 0.000 2.291 38 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 38 I C 1.331 177.486 176.117 0.063 0.000 1.064 38 I CA -0.462 60.846 61.300 0.013 0.000 1.269 38 I CB 1.328 39.218 38.000 -0.183 0.000 1.418 38 I HN 0.284 nan 8.210 nan 0.000 0.485 39 V N 5.423 125.360 119.914 0.038 0.000 2.379 39 V HA -0.029 4.091 4.120 -0.000 0.000 0.243 39 V C 0.785 176.949 176.094 0.116 0.000 1.035 39 V CA 1.272 63.622 62.300 0.084 0.000 1.035 39 V CB -0.270 31.576 31.823 0.040 0.000 0.673 39 V HN 0.728 nan 8.190 nan 0.000 0.457 40 K N -0.459 119.963 120.400 0.036 0.000 2.502 40 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 40 K C -2.080 174.493 176.600 -0.045 0.000 0.938 40 K CA -0.468 55.850 56.287 0.051 0.000 0.819 40 K CB 2.815 35.339 32.500 0.040 0.000 1.333 40 K HN -0.094 nan 8.250 nan 0.000 0.434 41 V N 2.974 122.894 119.914 0.010 0.000 2.524 41 V HA 0.237 4.357 4.120 -0.000 0.000 0.297 41 V C -1.431 174.678 176.094 0.025 0.000 1.035 41 V CA -0.711 61.571 62.300 -0.030 0.000 0.867 41 V CB 1.697 33.503 31.823 -0.028 0.000 1.004 41 V HN 0.826 nan 8.190 nan 0.000 0.426 42 D N 3.127 123.518 120.400 -0.015 0.000 2.477 42 D HA 0.187 4.827 4.640 -0.000 0.000 0.239 42 D C 1.245 177.539 176.300 -0.011 0.000 1.102 42 D CA 0.010 54.008 54.000 -0.004 0.000 0.901 42 D CB 1.643 42.433 40.800 -0.016 0.000 1.026 42 D HN 0.558 nan 8.370 nan 0.000 0.515 43 S N 1.282 116.987 115.700 0.008 0.000 2.547 43 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 43 S C 1.638 176.235 174.600 -0.005 0.000 0.980 43 S CA 0.825 59.026 58.200 0.001 0.000 0.941 43 S CB -0.168 63.041 63.200 0.015 0.000 0.763 43 S HN 0.318 nan 8.310 nan 0.000 0.532 44 S N 0.972 116.670 115.700 -0.004 0.000 2.528 44 S HA 0.040 4.510 4.470 -0.000 0.000 0.219 44 S C 1.497 176.090 174.600 -0.012 0.000 0.985 44 S CA 0.638 58.834 58.200 -0.006 0.000 0.914 44 S CB -0.386 62.813 63.200 -0.001 0.000 0.776 44 S HN 0.751 nan 8.310 nan 0.000 0.526 45 T N -2.394 112.148 114.554 -0.019 0.000 3.087 45 T HA 0.287 4.637 4.350 -0.000 0.000 0.283 45 T C 0.158 174.834 174.700 -0.040 0.000 0.956 45 T CA -0.065 62.020 62.100 -0.025 0.000 0.894 45 T CB -0.361 68.493 68.868 -0.024 0.000 1.160 45 T HN 0.221 nan 8.240 nan 0.000 0.532 46 N N 2.014 120.686 118.700 -0.048 0.000 2.735 46 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 46 N C -0.756 174.682 175.510 -0.120 0.000 1.083 46 N CA 0.926 53.932 53.050 -0.073 0.000 0.703 46 N CB -1.297 37.156 38.487 -0.058 0.000 1.005 46 N HN 0.756 nan 8.380 nan 0.000 0.550 47 E N -0.115 120.015 120.200 -0.117 0.000 2.266 47 E HA 0.586 4.936 4.350 -0.000 0.000 0.277 47 E C -0.168 176.296 176.600 -0.225 0.000 1.018 47 E CA -0.588 55.713 56.400 -0.165 0.000 0.840 47 E CB 1.975 31.622 29.700 -0.090 0.000 1.082 47 E HN -0.067 nan 8.360 nan 0.000 0.395 48 V N 2.573 122.249 119.914 -0.398 0.000 2.789 48 V HA 0.201 4.321 4.120 -0.000 0.000 0.311 48 V C -1.291 174.670 176.094 -0.222 0.000 1.073 48 V CA -0.905 61.172 62.300 -0.372 0.000 0.921 48 V CB 2.352 33.858 31.823 -0.529 0.000 1.009 48 V HN 0.642 nan 8.190 nan 0.000 0.426 49 D N 4.145 124.505 120.400 -0.067 0.000 2.303 49 D HA 0.630 5.270 4.640 -0.000 0.000 0.236 49 D C -0.592 175.776 176.300 0.114 0.000 1.068 49 D CA -0.090 53.947 54.000 0.063 0.000 0.830 49 D CB 1.518 42.334 40.800 0.027 0.000 1.109 49 D HN 0.282 nan 8.370 nan 0.000 0.496 50 L N 1.508 122.875 121.223 0.240 0.000 2.331 50 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 50 L C -0.524 176.432 176.870 0.144 0.000 1.022 50 L CA -1.234 53.746 54.840 0.234 0.000 0.812 50 L CB 1.803 44.083 42.059 0.370 0.000 1.257 50 L HN 0.044 nan 8.230 nan 0.000 0.435 51 V N 2.831 122.795 119.914 0.084 0.000 2.376 51 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 51 V C -1.057 175.047 176.094 0.017 0.000 1.015 51 V CA -0.505 61.762 62.300 -0.055 0.000 0.834 51 V CB 1.076 32.849 31.823 -0.082 0.000 1.001 51 V HN 0.623 nan 8.190 nan 0.000 0.428 52 Y N 2.440 122.754 120.300 0.022 0.000 2.581 52 Y HA 0.803 5.353 4.550 -0.000 0.000 0.345 52 Y C -0.365 175.532 175.900 -0.005 0.000 1.036 52 Y CA -1.606 56.514 58.100 0.033 0.000 1.042 52 Y CB 0.829 39.342 38.460 0.088 0.000 1.289 52 Y HN 0.385 nan 8.280 nan 0.000 0.471 53 C N 1.985 121.373 119.300 0.146 0.000 2.388 53 C HA 0.509 4.969 4.460 -0.000 0.000 0.362 53 C C 0.013 175.063 174.990 0.100 0.000 1.266 53 C CA -0.508 58.529 59.018 0.031 0.000 2.028 53 C CB 0.225 27.940 27.740 -0.042 0.000 2.440 53 C HN 0.874 nan 8.230 nan 0.000 0.547 54 E N 2.472 122.652 120.200 -0.034 0.000 2.114 54 E HA 0.208 4.558 4.350 -0.000 0.000 0.266 54 E C -0.720 175.675 176.600 -0.342 0.000 0.896 54 E CA -0.145 56.071 56.400 -0.308 0.000 0.750 54 E CB 0.734 30.293 29.700 -0.235 0.000 1.121 54 E HN 0.779 nan 8.360 nan 0.000 0.413 55 Q N 4.189 123.769 119.800 -0.367 0.000 2.314 55 Q HA 0.146 4.486 4.340 -0.000 0.000 0.257 55 Q C -0.940 174.953 176.000 -0.178 0.000 0.975 55 Q CA -0.232 55.430 55.803 -0.235 0.000 0.933 55 Q CB 0.935 29.565 28.738 -0.180 0.000 1.195 55 Q HN 0.553 nan 8.270 nan 0.000 0.426 56 Q N 3.382 123.157 119.800 -0.041 0.000 2.312 56 Q HA 0.545 4.885 4.340 -0.000 0.000 0.263 56 Q C -1.072 175.030 176.000 0.170 0.000 0.995 56 Q CA -0.638 55.253 55.803 0.147 0.000 0.853 56 Q CB 2.528 31.493 28.738 0.379 0.000 1.300 56 Q HN 0.467 nan 8.270 nan 0.000 0.448 57 R N 2.153 122.775 120.500 0.204 0.000 2.564 57 R HA 0.553 4.893 4.340 -0.000 0.000 0.284 57 R C -2.048 174.406 176.300 0.257 0.000 1.031 57 R CA -0.446 55.685 56.100 0.051 0.000 0.904 57 R CB 1.285 31.555 30.300 -0.051 0.000 1.199 57 R HN 0.737 nan 8.270 nan 0.000 0.443 58 W N 2.285 123.611 121.300 0.044 0.000 3.042 58 W HA 0.562 5.222 4.660 -0.000 0.000 0.342 58 W C -1.809 174.705 176.519 -0.008 0.000 1.240 58 W CA -1.143 56.226 57.345 0.040 0.000 1.166 58 W CB 0.978 30.510 29.460 0.119 0.000 1.469 58 W HN 0.419 nan 8.180 nan 0.000 0.579 59 K N 2.275 122.756 120.400 0.135 0.000 2.463 59 K HA 0.570 4.890 4.320 -0.000 0.000 0.255 59 K C -1.698 174.914 176.600 0.020 0.000 0.942 59 K CA -0.571 55.710 56.287 -0.010 0.000 0.814 59 K CB 1.216 33.683 32.500 -0.055 0.000 1.122 59 K HN 0.757 nan 8.250 nan 0.000 0.425 60 L N 4.422 125.634 121.223 -0.019 0.000 2.307 60 L HA 0.284 4.624 4.340 -0.000 0.000 0.284 60 L C 0.993 177.817 176.870 -0.077 0.000 1.023 60 L CA -0.914 53.854 54.840 -0.121 0.000 0.810 60 L CB 1.457 43.408 42.059 -0.179 0.000 1.231 60 L HN 0.743 nan 8.230 nan 0.000 0.423 61 N N 0.883 119.539 118.700 -0.073 0.000 2.166 61 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 61 N C 1.810 177.329 175.510 0.014 0.000 1.019 61 N CA 1.574 54.611 53.050 -0.022 0.000 0.856 61 N CB 0.021 38.504 38.487 -0.007 0.000 0.993 61 N HN 0.715 nan 8.380 nan 0.000 0.426 62 S N -0.185 115.521 115.700 0.010 0.000 2.584 62 S HA 0.012 4.482 4.470 -0.000 0.000 0.240 62 S C 1.457 176.119 174.600 0.103 0.000 0.975 62 S CA 0.453 58.693 58.200 0.067 0.000 0.949 62 S CB -0.274 62.983 63.200 0.096 0.000 0.761 62 S HN 0.273 nan 8.310 nan 0.000 0.536 63 L N 0.091 121.375 121.223 0.103 0.000 2.808 63 L HA 0.416 4.756 4.340 -0.000 0.000 0.246 63 L C 0.486 177.515 176.870 0.265 0.000 1.153 63 L CA -0.201 54.753 54.840 0.190 0.000 0.956 63 L CB 0.018 42.189 42.059 0.187 0.000 1.270 63 L HN 0.308 nan 8.230 nan 0.000 0.528 64 M N 0.179 119.875 119.600 0.160 0.000 2.228 64 M HA 0.224 4.704 4.480 -0.000 0.000 0.326 64 M C -0.659 175.828 176.300 0.312 0.000 1.122 64 M CA 0.286 55.652 55.300 0.109 0.000 1.161 64 M CB 0.733 33.349 32.600 0.026 0.000 1.437 64 M HN 0.130 nan 8.290 nan 0.000 0.465 65 W N 0.320 121.659 121.300 0.066 0.000 3.153 65 W HA 0.446 5.105 4.660 -0.000 0.000 0.316 65 W C -2.121 174.479 176.519 0.135 0.000 1.255 65 W CA -0.992 56.404 57.345 0.084 0.000 1.192 65 W CB 0.420 29.859 29.460 -0.034 0.000 1.400 65 W HN 0.433 nan 8.180 nan 0.000 0.568 66 D N 2.648 123.271 120.400 0.372 0.000 2.313 66 D HA 0.362 5.002 4.640 -0.000 0.000 0.239 66 D C -1.501 175.016 176.300 0.361 0.000 1.142 66 D CA -2.455 51.664 54.000 0.199 0.000 0.847 66 D CB 2.038 42.928 40.800 0.149 0.000 1.082 66 D HN 0.086 nan 8.370 nan 0.000 0.480 67 P HA -0.117 nan 4.420 nan 0.000 0.218 67 P C 0.880 178.281 177.300 0.169 0.000 1.146 67 P CA 0.781 64.007 63.100 0.210 0.000 0.813 67 P CB 0.336 31.984 31.700 -0.088 0.000 0.778 68 N N -0.348 118.401 118.700 0.082 0.000 2.244 68 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 68 N C 1.458 176.981 175.510 0.021 0.000 1.016 68 N CA 1.068 54.142 53.050 0.040 0.000 0.866 68 N CB -0.485 38.007 38.487 0.009 0.000 0.980 68 N HN 0.362 nan 8.380 nan 0.000 0.430 69 E N -0.826 119.392 120.200 0.031 0.000 2.427 69 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 69 E C -0.126 176.232 176.600 -0.404 0.000 1.028 69 E CA 0.491 56.785 56.400 -0.177 0.000 0.864 69 E CB 0.137 29.707 29.700 -0.216 0.000 0.813 69 E HN 0.445 nan 8.360 nan 0.000 0.514 70 Y N -0.380 119.953 120.300 0.055 0.000 2.577 70 Y HA 0.300 4.850 4.550 -0.000 0.000 0.307 70 Y C 0.684 176.594 175.900 0.017 0.000 0.940 70 Y CA -0.339 57.762 58.100 0.002 0.000 1.132 70 Y CB 1.284 39.703 38.460 -0.069 0.000 1.184 70 Y HN -0.014 nan 8.280 nan 0.000 0.611 71 G N 1.488 110.345 108.800 0.094 0.000 2.295 71 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.287 71 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.287 71 G C 0.403 175.357 174.900 0.090 0.000 1.055 71 G CA 0.483 45.625 45.100 0.070 0.000 0.922 71 G HN 0.617 nan 8.290 nan 0.000 0.503 72 N N -2.082 116.677 118.700 0.098 0.000 2.708 72 N HA -0.192 4.547 4.740 -0.000 0.000 0.251 72 N C 0.663 176.244 175.510 0.119 0.000 1.123 72 N CA 1.604 54.701 53.050 0.079 0.000 0.739 72 N CB -1.070 37.443 38.487 0.043 0.000 1.113 72 N HN 0.791 nan 8.380 nan 0.000 0.561 73 I N 1.139 121.833 120.570 0.208 0.000 2.471 73 I HA -0.000 4.170 4.170 -0.000 0.000 0.286 73 I C 1.930 178.284 176.117 0.394 0.000 1.079 73 I CA 0.375 61.841 61.300 0.277 0.000 1.398 73 I CB 0.999 39.163 38.000 0.274 0.000 1.403 73 I HN 0.148 nan 8.210 nan 0.000 0.530 74 T N 0.428 115.167 114.554 0.309 0.000 3.023 74 T HA 0.165 4.515 4.350 -0.000 0.000 0.249 74 T C -0.078 174.872 174.700 0.417 0.000 1.050 74 T CA 0.059 62.331 62.100 0.287 0.000 1.088 74 T CB -0.007 68.967 68.868 0.176 0.000 0.946 74 T HN 0.721 nan 8.240 nan 0.000 0.480 75 D N 0.529 121.197 120.400 0.445 0.000 2.685 75 D HA 0.487 5.127 4.640 -0.000 0.000 0.236 75 D C -0.997 175.523 176.300 0.366 0.000 1.233 75 D CA -1.090 53.149 54.000 0.398 0.000 0.760 75 D CB 0.431 41.307 40.800 0.127 0.000 1.410 75 D HN 0.315 nan 8.370 nan 0.000 0.439 76 F N -1.908 118.149 119.950 0.179 0.000 2.640 76 F HA 0.833 5.360 4.527 -0.000 0.000 0.324 76 F C -0.504 175.345 175.800 0.082 0.000 1.077 76 F CA -1.251 56.798 58.000 0.082 0.000 0.965 76 F CB 1.267 40.269 39.000 0.004 0.000 1.351 76 F HN 0.110 nan 8.300 nan 0.000 0.487 77 R N 0.746 121.364 120.500 0.197 0.000 2.486 77 R HA 0.756 5.096 4.340 -0.000 0.000 0.286 77 R C -0.704 175.753 176.300 0.263 0.000 0.999 77 R CA -0.639 55.526 56.100 0.109 0.000 0.993 77 R CB 1.313 31.670 30.300 0.095 0.000 1.084 77 R HN 0.964 nan 8.270 nan 0.000 0.487 78 T N -0.890 113.770 114.554 0.177 0.000 2.749 78 T HA 0.166 4.516 4.350 -0.000 0.000 0.310 78 T C -1.012 173.743 174.700 0.093 0.000 1.496 78 T CA -0.447 61.785 62.100 0.220 0.000 1.006 78 T CB 1.488 70.617 68.868 0.435 0.000 1.457 78 T HN 0.518 nan 8.240 nan 0.000 0.497 79 S N 1.083 116.811 115.700 0.047 0.000 2.549 79 S HA 0.442 4.912 4.470 -0.000 0.000 0.283 79 S C 1.633 176.186 174.600 -0.078 0.000 1.320 79 S CA 0.224 58.420 58.200 -0.007 0.000 1.058 79 S CB 0.410 63.597 63.200 -0.022 0.000 0.882 79 S HN 0.919 nan 8.310 nan 0.000 0.498 80 A N 4.345 127.089 122.820 -0.128 0.000 2.131 80 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 80 A C 2.097 179.556 177.584 -0.209 0.000 1.158 80 A CA 1.636 53.496 52.037 -0.295 0.000 0.665 80 A CB -0.876 17.793 19.000 -0.552 0.000 0.795 80 A HN 1.163 nan 8.150 nan 0.000 0.460 81 A N -0.673 122.064 122.820 -0.138 0.000 2.169 81 A HA 0.066 4.386 4.320 -0.000 0.000 0.212 81 A C 1.329 178.828 177.584 -0.142 0.000 1.153 81 A CA 1.070 53.037 52.037 -0.117 0.000 0.756 81 A CB -0.161 18.792 19.000 -0.078 0.000 0.813 81 A HN 0.371 nan 8.150 nan 0.000 0.471 82 D N -0.035 120.243 120.400 -0.204 0.000 2.347 82 D HA 0.121 4.761 4.640 -0.000 0.000 0.215 82 D C 0.819 176.854 176.300 -0.441 0.000 0.976 82 D CA 0.777 54.539 54.000 -0.396 0.000 0.884 82 D CB 0.081 40.549 40.800 -0.554 0.000 0.915 82 D HN 0.733 nan 8.370 nan 0.000 0.526 83 I N -4.914 115.545 120.570 -0.186 0.000 3.174 83 I HA 0.501 4.671 4.170 -0.000 0.000 0.313 83 I C -0.934 175.265 176.117 0.135 0.000 1.155 83 I CA -1.521 59.791 61.300 0.019 0.000 0.977 83 I CB 1.833 39.919 38.000 0.143 0.000 1.248 83 I HN -0.223 nan 8.210 nan 0.000 0.453 84 W N 3.175 124.532 121.300 0.095 0.000 2.202 84 W HA 0.595 5.255 4.660 0.000 0.000 0.332 84 W C -0.686 175.792 176.519 -0.067 0.000 1.263 84 W CA 0.566 57.945 57.345 0.056 0.000 1.223 84 W CB 1.086 30.662 29.460 0.195 0.000 1.128 84 W HN 0.752 nan 8.180 nan 0.000 0.573 85 T N 3.852 117.737 114.554 -1.115 0.000 2.912 85 T HA 0.486 4.836 4.350 -0.000 0.000 0.299 85 T C -2.771 170.747 174.700 -1.970 0.000 1.052 85 T CA -2.197 59.102 62.100 -1.334 0.000 0.996 85 T CB 1.496 69.975 68.868 -0.648 0.000 1.070 85 T HN 0.196 nan 8.240 nan 0.000 0.465 86 P HA 0.205 nan 4.420 nan 0.000 0.271 86 P C 0.098 177.169 177.300 -0.382 0.000 1.216 86 P CA -0.284 62.263 63.100 -0.923 0.000 0.771 86 P CB 0.384 31.826 31.700 -0.429 0.000 0.864 87 D N 3.457 123.788 120.400 -0.115 0.000 2.977 87 D HA -0.003 4.637 4.640 -0.000 0.000 0.241 87 D C 0.056 176.463 176.300 0.178 0.000 1.206 87 D CA -0.056 53.976 54.000 0.054 0.000 0.902 87 D CB -0.483 40.423 40.800 0.177 0.000 1.131 87 D HN 0.101 nan 8.370 nan 0.000 0.447 88 I N 1.155 121.809 120.570 0.139 0.000 2.598 88 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 88 I C 0.607 176.893 176.117 0.283 0.000 1.140 88 I CA 0.464 61.903 61.300 0.231 0.000 1.420 88 I CB 0.165 38.278 38.000 0.187 0.000 1.387 88 I HN 0.020 nan 8.210 nan 0.000 0.553 89 T N 4.983 119.754 114.554 0.361 0.000 2.916 89 T HA 0.612 4.962 4.350 -0.000 0.000 0.305 89 T C -0.283 174.554 174.700 0.228 0.000 1.119 89 T CA -0.572 61.723 62.100 0.325 0.000 1.008 89 T CB 2.138 71.208 68.868 0.338 0.000 1.129 89 T HN 0.675 nan 8.240 nan 0.000 0.480 90 A N 1.573 124.426 122.820 0.055 0.000 2.328 90 A HA 0.589 4.909 4.320 -0.000 0.000 0.284 90 A C 0.153 177.776 177.584 0.065 0.000 1.160 90 A CA -0.256 51.573 52.037 -0.347 0.000 0.818 90 A CB 0.107 18.834 19.000 -0.454 0.000 1.087 90 A HN 0.871 nan 8.150 nan 0.000 0.504 91 Y N 1.505 121.706 120.300 -0.165 0.000 2.269 91 Y HA -0.054 4.496 4.550 -0.000 0.000 0.294 91 Y C 2.388 178.272 175.900 -0.027 0.000 1.120 91 Y CA 1.277 59.372 58.100 -0.009 0.000 1.159 91 Y CB -0.804 37.612 38.460 -0.073 0.000 1.024 91 Y HN 0.673 nan 8.280 nan 0.000 0.532 92 S N 0.181 115.930 115.700 0.082 0.000 2.743 92 S HA 0.098 4.568 4.470 -0.000 0.000 0.230 92 S C 0.589 175.248 174.600 0.098 0.000 0.950 92 S CA -0.297 57.953 58.200 0.082 0.000 0.976 92 S CB -1.115 62.142 63.200 0.095 0.000 0.779 92 S HN 0.268 nan 8.310 nan 0.000 0.487 93 S N 1.679 117.419 115.700 0.066 0.000 2.568 93 S HA 0.234 4.704 4.470 -0.000 0.000 0.282 93 S C 0.981 175.616 174.600 0.059 0.000 1.338 93 S CA 0.117 58.364 58.200 0.078 0.000 1.045 93 S CB 0.737 63.961 63.200 0.041 0.000 0.873 93 S HN 0.575 nan 8.310 nan 0.000 0.516 94 T N -1.149 113.438 114.554 0.055 0.000 3.043 94 T HA 0.393 4.743 4.350 -0.000 0.000 0.272 94 T C 0.285 174.995 174.700 0.016 0.000 0.990 94 T CA -0.529 61.586 62.100 0.026 0.000 0.897 94 T CB -0.093 68.782 68.868 0.012 0.000 1.111 94 T HN 0.670 nan 8.240 nan 0.000 0.529 95 R N 1.020 121.534 120.500 0.023 0.000 2.643 95 R HA 0.506 4.846 4.340 -0.000 0.000 0.269 95 R C -3.203 173.104 176.300 0.011 0.000 1.037 95 R CA -1.916 54.191 56.100 0.012 0.000 0.894 95 R CB 1.485 31.793 30.300 0.013 0.000 1.238 95 R HN 0.019 nan 8.270 nan 0.000 0.459 96 P HA -0.075 nan 4.420 nan 0.000 0.260 96 P C -0.283 177.021 177.300 0.005 0.000 1.185 96 P CA -0.103 62.992 63.100 -0.010 0.000 0.763 96 P CB 0.423 32.112 31.700 -0.017 0.000 0.776 97 V N 4.697 124.621 119.914 0.017 0.000 2.617 97 V HA -0.070 4.050 4.120 -0.000 0.000 0.304 97 V C 0.006 176.102 176.094 0.004 0.000 1.040 97 V CA 0.417 62.735 62.300 0.030 0.000 1.149 97 V CB -0.059 31.802 31.823 0.063 0.000 0.914 97 V HN 0.444 nan 8.190 nan 0.000 0.487 98 Q N 5.068 124.860 119.800 -0.013 0.000 2.257 98 Q HA 0.497 4.837 4.340 -0.000 0.000 0.255 98 Q C -0.703 175.267 176.000 -0.049 0.000 0.920 98 Q CA -0.735 55.051 55.803 -0.028 0.000 0.927 98 Q CB 2.045 30.765 28.738 -0.031 0.000 1.229 98 Q HN 0.720 nan 8.270 nan 0.000 0.433 99 V N 3.953 123.845 119.914 -0.037 0.000 2.461 99 V HA 0.027 4.147 4.120 -0.000 0.000 0.275 99 V C 0.423 176.482 176.094 -0.057 0.000 1.047 99 V CA -0.109 62.163 62.300 -0.046 0.000 0.955 99 V CB 1.151 32.966 31.823 -0.013 0.000 0.988 99 V HN 0.722 nan 8.190 nan 0.000 0.471 100 L N 3.967 125.139 121.223 -0.085 0.000 2.609 100 L HA 0.256 4.596 4.340 -0.000 0.000 0.230 100 L C 1.111 177.939 176.870 -0.070 0.000 1.087 100 L CA 0.846 55.637 54.840 -0.083 0.000 0.874 100 L CB 0.070 42.062 42.059 -0.111 0.000 1.114 100 L HN 0.833 nan 8.230 nan 0.000 0.488 101 S N -1.801 113.857 115.700 -0.070 0.000 2.715 101 S HA 0.790 5.260 4.470 -0.000 0.000 0.307 101 S C -2.736 171.852 174.600 -0.019 0.000 1.119 101 S CA -1.283 56.883 58.200 -0.056 0.000 0.937 101 S CB 1.397 64.544 63.200 -0.088 0.000 1.150 101 S HN -0.155 nan 8.310 nan 0.000 0.521 102 P HA 0.236 nan 4.420 nan 0.000 0.269 102 P C -0.676 176.691 177.300 0.111 0.000 1.215 102 P CA -0.219 62.907 63.100 0.043 0.000 0.780 102 P CB 0.234 31.958 31.700 0.040 0.000 0.898 103 Q N 2.041 121.932 119.800 0.152 0.000 3.247 103 Q HA 0.291 4.631 4.340 -0.000 0.000 0.326 103 Q C -0.214 175.936 176.000 0.251 0.000 1.402 103 Q CA 0.271 56.242 55.803 0.281 0.000 0.994 103 Q CB -0.423 28.407 28.738 0.153 0.000 1.647 103 Q HN 0.477 nan 8.270 nan 0.000 0.523 104 I N 0.115 120.882 120.570 0.329 0.000 2.545 104 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 104 I C -0.227 176.072 176.117 0.303 0.000 1.040 104 I CA -0.984 60.440 61.300 0.207 0.000 1.068 104 I CB 2.027 40.102 38.000 0.125 0.000 1.251 104 I HN 0.146 nan 8.210 nan 0.000 0.424 105 A N 5.386 128.304 122.820 0.162 0.000 2.344 105 A HA 0.903 5.223 4.320 -0.000 0.000 0.307 105 A C -1.005 176.576 177.584 -0.005 0.000 1.151 105 A CA -0.581 51.543 52.037 0.144 0.000 0.842 105 A CB 1.758 20.770 19.000 0.019 0.000 1.350 105 A HN 0.403 nan 8.150 nan 0.000 0.459 106 V N 1.132 120.996 119.914 -0.083 0.000 2.349 106 V HA 0.358 4.477 4.120 -0.000 0.000 0.284 106 V C -0.561 175.366 176.094 -0.280 0.000 1.014 106 V CA -0.471 61.727 62.300 -0.171 0.000 0.826 106 V CB 1.065 32.821 31.823 -0.112 0.000 1.009 106 V HN 0.598 nan 8.190 nan 0.000 0.431 107 V N 4.423 124.057 119.914 -0.466 0.000 2.465 107 V HA 0.506 4.626 4.120 -0.000 0.000 0.279 107 V C 0.540 176.486 176.094 -0.247 0.000 1.045 107 V CA -0.013 62.031 62.300 -0.426 0.000 0.938 107 V CB 1.632 33.128 31.823 -0.544 0.000 0.986 107 V HN 0.920 nan 8.190 nan 0.000 0.467 108 T N 2.943 117.399 114.554 -0.164 0.000 2.932 108 T HA 0.335 4.685 4.350 -0.000 0.000 0.289 108 T C 1.164 175.535 174.700 -0.549 0.000 1.039 108 T CA -0.309 61.667 62.100 -0.207 0.000 1.024 108 T CB 1.209 69.914 68.868 -0.271 0.000 1.090 108 T HN 0.887 nan 8.240 nan 0.000 0.496 109 H N 1.375 119.907 119.070 -0.896 0.000 2.456 109 H HA -0.098 4.458 4.556 -0.000 0.000 0.296 109 H C 1.096 175.914 175.328 -0.849 0.000 1.079 109 H CA 1.712 56.740 56.048 -1.700 0.000 1.322 109 H CB -0.267 28.611 29.762 -1.474 0.000 1.388 109 H HN 0.645 nan 8.280 nan 0.000 0.538 110 D N 0.374 120.210 120.400 -0.940 0.000 2.378 110 D HA 0.021 4.661 4.640 -0.000 0.000 0.227 110 D C 1.598 177.712 176.300 -0.310 0.000 1.012 110 D CA 0.970 54.655 54.000 -0.525 0.000 0.905 110 D CB -0.637 39.869 40.800 -0.490 0.000 0.895 110 D HN 0.649 nan 8.370 nan 0.000 0.532 111 G N 0.013 108.634 108.800 -0.297 0.000 2.157 111 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.239 111 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.239 111 G C 0.273 175.071 174.900 -0.170 0.000 0.982 111 G CA 0.338 45.354 45.100 -0.141 0.000 0.650 111 G HN 0.837 nan 8.290 nan 0.000 0.527 112 S N -0.740 114.812 115.700 -0.246 0.000 2.584 112 S HA 0.744 5.214 4.470 -0.000 0.000 0.273 112 S C -0.042 174.337 174.600 -0.369 0.000 1.311 112 S CA -0.212 57.816 58.200 -0.286 0.000 1.034 112 S CB 2.640 65.686 63.200 -0.258 0.000 0.939 112 S HN 1.097 nan 8.310 nan 0.000 0.513 113 V N 3.918 123.475 119.914 -0.596 0.000 2.540 113 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 113 V C -0.345 175.318 176.094 -0.717 0.000 1.035 113 V CA -0.666 61.194 62.300 -0.733 0.000 0.873 113 V CB 1.575 32.689 31.823 -1.182 0.000 0.992 113 V HN 1.041 nan 8.190 nan 0.000 0.428 114 M N 5.710 125.066 119.600 -0.408 0.000 2.227 114 M HA 0.696 5.176 4.480 -0.000 0.000 0.335 114 M C -2.054 174.211 176.300 -0.059 0.000 1.053 114 M CA -0.530 54.625 55.300 -0.240 0.000 0.973 114 M CB 1.478 33.983 32.600 -0.158 0.000 1.623 114 M HN 0.652 nan 8.290 nan 0.000 0.434 115 F N 7.073 126.922 119.950 -0.168 0.000 2.562 115 F HA 0.597 5.124 4.527 -0.000 0.000 0.319 115 F C -1.717 174.072 175.800 -0.019 0.000 1.154 115 F CA -1.065 56.908 58.000 -0.045 0.000 0.931 115 F CB 1.296 40.349 39.000 0.089 0.000 1.198 115 F HN 0.482 nan 8.300 nan 0.000 0.444 116 I N 8.118 128.360 120.570 -0.546 0.000 2.698 116 I HA 0.264 4.434 4.170 -0.000 0.000 0.276 116 I C -2.637 173.149 176.117 -0.551 0.000 1.166 116 I CA -1.567 59.451 61.300 -0.469 0.000 1.101 116 I CB 1.036 38.895 38.000 -0.234 0.000 1.305 116 I HN 0.299 nan 8.210 nan 0.000 0.526 117 P HA 0.327 nan 4.420 nan 0.000 0.280 117 P C -0.392 176.743 177.300 -0.273 0.000 1.244 117 P CA -0.106 62.701 63.100 -0.488 0.000 0.784 117 P CB 1.917 33.340 31.700 -0.462 0.000 0.913 118 A N 3.810 126.504 122.820 -0.209 0.000 2.309 118 A HA 0.499 4.819 4.320 -0.000 0.000 0.298 118 A C -0.139 177.301 177.584 -0.240 0.000 1.165 118 A CA -0.359 51.555 52.037 -0.204 0.000 0.821 118 A CB 0.546 19.451 19.000 -0.158 0.000 1.102 118 A HN 0.593 nan 8.150 nan 0.000 0.500 119 Q N 0.536 120.096 119.800 -0.401 0.000 2.389 119 Q HA 0.453 4.793 4.340 -0.000 0.000 0.277 119 Q C -0.913 174.810 176.000 -0.462 0.000 1.082 119 Q CA -0.753 54.805 55.803 -0.410 0.000 0.810 119 Q CB 2.938 31.417 28.738 -0.433 0.000 1.374 119 Q HN 0.761 nan 8.270 nan 0.000 0.422 120 R N 2.129 122.488 120.500 -0.237 0.000 2.265 120 R HA 0.451 4.791 4.340 -0.000 0.000 0.328 120 R C -1.532 174.748 176.300 -0.034 0.000 0.969 120 R CA -0.536 55.480 56.100 -0.139 0.000 0.832 120 R CB 0.647 30.903 30.300 -0.074 0.000 1.139 120 R HN 0.527 nan 8.270 nan 0.000 0.457 121 L N 2.671 123.937 121.223 0.071 0.000 2.334 121 L HA 0.480 4.820 4.340 -0.000 0.000 0.276 121 L C -1.080 175.941 176.870 0.251 0.000 1.014 121 L CA 0.067 55.032 54.840 0.209 0.000 0.815 121 L CB 2.332 44.640 42.059 0.415 0.000 1.268 121 L HN 0.477 nan 8.230 nan 0.000 0.428 122 S N 4.868 120.690 115.700 0.203 0.000 2.474 122 S HA 0.709 5.179 4.470 -0.000 0.000 0.321 122 S C -0.842 173.895 174.600 0.229 0.000 1.080 122 S CA -0.394 57.911 58.200 0.175 0.000 1.106 122 S CB 0.338 63.576 63.200 0.063 0.000 0.984 122 S HN 0.498 nan 8.310 nan 0.000 0.464 123 F N 0.443 120.395 119.950 0.004 0.000 2.631 123 F HA 0.735 5.262 4.527 0.000 0.000 0.328 123 F C -0.621 175.172 175.800 -0.011 0.000 1.067 123 F CA -1.871 56.120 58.000 -0.015 0.000 0.969 123 F CB 0.668 39.643 39.000 -0.041 0.000 1.332 123 F HN 0.266 nan 8.300 nan 0.000 0.490 124 M N 2.670 122.272 119.600 0.002 0.000 2.184 124 M HA 0.407 4.887 4.480 -0.000 0.000 0.351 124 M C -0.862 175.347 176.300 -0.153 0.000 1.395 124 M CA -0.076 55.170 55.300 -0.090 0.000 1.117 124 M CB 0.662 33.266 32.600 0.008 0.000 1.708 124 M HN 0.732 nan 8.290 nan 0.000 0.468 125 c N 3.681 122.131 118.600 -0.251 0.000 2.832 125 c HA 0.299 4.868 4.570 -0.000 0.000 0.383 125 c C -1.121 172.903 174.090 -0.109 0.000 1.046 125 c CA -0.878 55.340 56.329 -0.184 0.000 1.242 125 c CB 1.288 43.569 42.510 -0.380 0.000 1.693 125 c HN 0.887 nan 8.230 nan 0.000 0.497 126 D N 7.007 127.377 120.400 -0.050 0.000 2.393 126 D HA 0.317 4.957 4.640 -0.000 0.000 0.232 126 D C -1.297 174.976 176.300 -0.046 0.000 1.192 126 D CA -1.706 52.268 54.000 -0.043 0.000 0.882 126 D CB 1.406 42.188 40.800 -0.030 0.000 1.038 126 D HN 0.539 nan 8.370 nan 0.000 0.499 127 P HA 0.038 nan 4.420 nan 0.000 0.255 127 P C -0.044 177.214 177.300 -0.071 0.000 1.301 127 P CA -0.229 62.831 63.100 -0.066 0.000 0.817 127 P CB -0.117 31.577 31.700 -0.011 0.000 1.259 128 T N 1.101 115.623 114.554 -0.053 0.000 2.831 128 T HA 0.285 4.635 4.350 -0.000 0.000 0.291 128 T C 1.472 176.135 174.700 -0.062 0.000 0.981 128 T CA 1.693 63.767 62.100 -0.043 0.000 1.174 128 T CB -0.355 68.494 68.868 -0.033 0.000 0.929 128 T HN 0.400 nan 8.240 nan 0.000 0.532 129 G N 2.491 111.260 108.800 -0.053 0.000 2.176 129 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 129 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 129 G C 1.049 175.898 174.900 -0.085 0.000 0.986 129 G CA 0.100 45.164 45.100 -0.061 0.000 0.643 129 G HN 0.699 nan 8.290 nan 0.000 0.522 130 V N 1.811 121.665 119.914 -0.099 0.000 2.867 130 V HA -0.015 4.105 4.120 -0.000 0.000 0.260 130 V C 2.116 178.202 176.094 -0.012 0.000 1.099 130 V CA 2.781 65.014 62.300 -0.113 0.000 1.122 130 V CB -0.169 31.618 31.823 -0.059 0.000 0.708 130 V HN 0.655 nan 8.190 nan 0.000 0.490 131 D N -0.386 120.011 120.400 -0.006 0.000 2.328 131 D HA 0.061 4.701 4.640 -0.000 0.000 0.221 131 D C 1.053 177.343 176.300 -0.016 0.000 1.072 131 D CA 0.719 54.717 54.000 -0.003 0.000 0.850 131 D CB -0.056 40.745 40.800 0.002 0.000 0.922 131 D HN 0.605 nan 8.370 nan 0.000 0.516 132 S N -0.795 114.889 115.700 -0.027 0.000 2.647 132 S HA 0.282 4.752 4.470 -0.000 0.000 0.284 132 S C 1.044 175.629 174.600 -0.024 0.000 1.134 132 S CA -0.612 57.572 58.200 -0.026 0.000 1.027 132 S CB 2.105 65.286 63.200 -0.032 0.000 1.180 132 S HN 0.024 nan 8.310 nan 0.000 0.521 133 E N 0.104 120.291 120.200 -0.022 0.000 2.127 133 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 133 E C 1.756 178.344 176.600 -0.020 0.000 0.964 133 E CA 0.625 57.015 56.400 -0.017 0.000 0.832 133 E CB -0.131 29.561 29.700 -0.013 0.000 0.790 133 E HN 0.789 nan 8.360 nan 0.000 0.465 134 E N 0.677 120.862 120.200 -0.025 0.000 2.482 134 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 134 E C 1.045 177.620 176.600 -0.042 0.000 1.047 134 E CA 0.837 57.221 56.400 -0.027 0.000 0.869 134 E CB -0.017 29.668 29.700 -0.024 0.000 0.836 134 E HN 0.268 nan 8.360 nan 0.000 0.520 135 G N 0.438 109.202 108.800 -0.059 0.000 2.645 135 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.239 135 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.239 135 G C -0.594 174.213 174.900 -0.155 0.000 1.331 135 G CA 0.033 45.067 45.100 -0.109 0.000 0.890 135 G HN 0.577 nan 8.290 nan 0.000 0.572 136 V N -0.460 119.284 119.914 -0.282 0.000 2.876 136 V HA 0.837 4.957 4.120 -0.000 0.000 0.312 136 V C 0.080 176.031 176.094 -0.239 0.000 1.085 136 V CA 0.352 62.488 62.300 -0.274 0.000 0.945 136 V CB 2.302 33.917 31.823 -0.346 0.000 1.017 136 V HN 1.423 nan 8.190 nan 0.000 0.428 137 T N 4.695 119.197 114.554 -0.086 0.000 2.797 137 T HA 0.612 4.962 4.350 -0.000 0.000 0.279 137 T C -0.819 173.930 174.700 0.082 0.000 0.991 137 T CA -0.234 61.882 62.100 0.025 0.000 0.979 137 T CB 1.043 69.926 68.868 0.025 0.000 0.943 137 T HN 0.823 nan 8.240 nan 0.000 0.444 138 c N 2.292 121.010 118.600 0.197 0.000 2.994 138 c HA 0.994 5.564 4.570 -0.000 0.000 0.304 138 c C -0.406 173.820 174.090 0.228 0.000 1.273 138 c CA -0.307 56.163 56.329 0.235 0.000 1.537 138 c CB 1.339 44.051 42.510 0.337 0.000 2.001 138 c HN 1.092 nan 8.230 nan 0.000 0.471 139 A N 0.859 123.810 122.820 0.218 0.000 2.587 139 A HA 0.881 5.201 4.320 -0.000 0.000 0.293 139 A C -1.568 176.037 177.584 0.035 0.000 1.087 139 A CA -0.447 51.641 52.037 0.085 0.000 0.692 139 A CB 1.623 20.640 19.000 0.027 0.000 1.291 139 A HN 1.643 nan 8.150 nan 0.000 0.407 140 V N 1.177 120.982 119.914 -0.181 0.000 2.777 140 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 140 V C -1.184 174.677 176.094 -0.389 0.000 1.112 140 V CA -0.708 61.395 62.300 -0.328 0.000 0.917 140 V CB 1.870 33.275 31.823 -0.696 0.000 1.018 140 V HN 0.903 nan 8.190 nan 0.000 0.426 141 K N 5.677 125.843 120.400 -0.391 0.000 2.205 141 K HA 0.591 4.911 4.320 -0.000 0.000 0.279 141 K C -1.407 174.702 176.600 -0.819 0.000 1.027 141 K CA -0.066 55.966 56.287 -0.426 0.000 0.932 141 K CB 1.246 33.565 32.500 -0.301 0.000 1.032 141 K HN 0.553 nan 8.250 nan 0.000 0.466 142 F N 0.430 120.123 119.950 -0.429 0.000 2.508 142 F HA 0.632 5.159 4.527 -0.000 0.000 0.325 142 F C 0.795 176.443 175.800 -0.253 0.000 1.090 142 F CA -0.337 57.471 58.000 -0.321 0.000 0.945 142 F CB 2.365 41.378 39.000 0.021 0.000 1.156 142 F HN 0.654 nan 8.300 nan 0.000 0.463 143 G N 0.230 109.047 108.800 0.028 0.000 2.488 143 G HA2 0.394 4.354 3.960 -0.000 0.000 0.301 143 G HA3 0.394 4.354 3.960 -0.000 0.000 0.301 143 G C -1.673 173.496 174.900 0.448 0.000 1.339 143 G CA -0.849 44.405 45.100 0.257 0.000 0.803 143 G HN 0.624 nan 8.290 nan 0.000 0.482 144 S N -0.837 115.133 115.700 0.451 0.000 2.580 144 S HA 0.276 4.746 4.470 -0.000 0.000 0.274 144 S C 0.731 175.661 174.600 0.550 0.000 1.329 144 S CA -0.202 58.277 58.200 0.465 0.000 1.036 144 S CB 0.576 64.028 63.200 0.420 0.000 0.919 144 S HN 0.603 nan 8.310 nan 0.000 0.515 145 W N 3.800 125.272 121.300 0.287 0.000 2.576 145 W HA 0.069 4.729 4.660 -0.000 0.000 0.275 145 W C 1.130 177.713 176.519 0.107 0.000 1.241 145 W CA 1.118 58.582 57.345 0.199 0.000 1.328 145 W CB 0.192 29.738 29.460 0.142 0.000 1.092 145 W HN 0.698 nan 8.180 nan 0.000 0.586 146 V N -3.365 116.645 119.914 0.159 0.000 3.548 146 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 146 V C -0.425 175.586 176.094 -0.138 0.000 1.446 146 V CA -0.088 62.167 62.300 -0.076 0.000 1.023 146 V CB -0.782 30.956 31.823 -0.140 0.000 0.820 146 V HN -0.080 nan 8.190 nan 0.000 0.438 147 Y N 2.588 122.958 120.300 0.116 0.000 2.342 147 Y HA 0.718 5.268 4.550 -0.000 0.000 0.334 147 Y C 1.057 176.961 175.900 0.005 0.000 1.067 147 Y CA 0.026 58.171 58.100 0.075 0.000 1.128 147 Y CB 1.775 40.309 38.460 0.124 0.000 1.200 147 Y HN 0.309 nan 8.280 nan 0.000 0.464 148 S N 0.592 116.300 115.700 0.013 0.000 2.694 148 S HA 0.400 4.870 4.470 -0.000 0.000 0.278 148 S C 1.459 175.917 174.600 -0.236 0.000 1.152 148 S CA -0.233 57.712 58.200 -0.426 0.000 1.010 148 S CB 0.953 63.628 63.200 -0.875 0.000 1.104 148 S HN 0.880 nan 8.310 nan 0.000 0.547 149 G N -0.385 108.167 108.800 -0.414 0.000 2.509 149 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 149 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 149 G C 0.805 175.706 174.900 0.002 0.000 1.124 149 G CA 0.193 45.186 45.100 -0.178 0.000 0.776 149 G HN 0.560 nan 8.290 nan 0.000 0.547 150 F N 0.929 120.794 119.950 -0.142 0.000 2.293 150 F HA 0.121 4.648 4.527 -0.000 0.000 0.300 150 F C 2.432 178.205 175.800 -0.044 0.000 1.086 150 F CA 0.846 58.795 58.000 -0.085 0.000 1.375 150 F CB -0.104 38.839 39.000 -0.095 0.000 1.045 150 F HN 0.224 nan 8.300 nan 0.000 0.516 151 E N -0.773 119.529 120.200 0.170 0.000 2.228 151 E HA 0.238 4.588 4.350 -0.000 0.000 0.197 151 E C 0.257 176.850 176.600 -0.011 0.000 0.909 151 E CA 0.438 56.894 56.400 0.093 0.000 0.911 151 E CB 0.618 30.454 29.700 0.228 0.000 0.887 151 E HN 0.061 nan 8.360 nan 0.000 0.481 152 I N 1.657 122.240 120.570 0.021 0.000 2.418 152 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 152 I C -0.992 175.160 176.117 0.060 0.000 1.008 152 I CA -0.880 60.429 61.300 0.015 0.000 1.104 152 I CB 1.623 39.645 38.000 0.037 0.000 1.264 152 I HN -0.038 nan 8.210 nan 0.000 0.438 153 D N 7.049 127.486 120.400 0.061 0.000 2.168 153 D HA 0.515 5.155 4.640 -0.000 0.000 0.246 153 D C -0.801 175.551 176.300 0.087 0.000 1.050 153 D CA -0.120 53.921 54.000 0.069 0.000 0.857 153 D CB 1.407 42.244 40.800 0.061 0.000 1.169 153 D HN 0.298 nan 8.370 nan 0.000 0.453 154 L N 3.024 124.304 121.223 0.094 0.000 2.334 154 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 154 L C 0.209 177.128 176.870 0.083 0.000 1.036 154 L CA -0.742 54.158 54.840 0.101 0.000 0.807 154 L CB 1.483 43.614 42.059 0.121 0.000 1.231 154 L HN 0.338 nan 8.230 nan 0.000 0.438 155 K N 0.923 121.369 120.400 0.075 0.000 2.546 155 K HA 0.557 4.877 4.320 -0.000 0.000 0.264 155 K C -1.324 175.305 176.600 0.049 0.000 0.937 155 K CA -0.549 55.773 56.287 0.058 0.000 0.833 155 K CB 2.318 34.848 32.500 0.051 0.000 1.378 155 K HN 0.653 nan 8.250 nan 0.000 0.432 156 T N -0.367 114.212 114.554 0.041 0.000 2.888 156 T HA 0.280 4.630 4.350 -0.000 0.000 0.284 156 T C 0.210 174.922 174.700 0.019 0.000 1.017 156 T CA -0.780 61.339 62.100 0.031 0.000 1.022 156 T CB 1.474 70.366 68.868 0.040 0.000 1.013 156 T HN 0.493 nan 8.240 nan 0.000 0.465 157 D N 0.583 120.988 120.400 0.007 0.000 2.317 157 D HA 0.110 4.750 4.640 -0.000 0.000 0.211 157 D C 0.835 177.138 176.300 0.006 0.000 0.966 157 D CA 1.096 55.097 54.000 0.002 0.000 0.876 157 D CB 0.480 41.275 40.800 -0.009 0.000 0.927 157 D HN 0.749 nan 8.370 nan 0.000 0.519 158 T N -1.595 112.966 114.554 0.012 0.000 2.733 158 T HA 0.102 4.452 4.350 -0.000 0.000 0.312 158 T C -0.691 174.021 174.700 0.020 0.000 1.590 158 T CA -0.640 61.468 62.100 0.013 0.000 1.005 158 T CB 1.291 70.164 68.868 0.009 0.000 1.528 158 T HN -0.403 nan 8.240 nan 0.000 0.496 159 D N 0.590 121.000 120.400 0.017 0.000 2.249 159 D HA 0.092 4.732 4.640 -0.000 0.000 0.205 159 D C 0.361 176.669 176.300 0.014 0.000 0.962 159 D CA 0.923 54.933 54.000 0.017 0.000 0.860 159 D CB 0.324 41.132 40.800 0.013 0.000 0.955 159 D HN 0.376 nan 8.370 nan 0.000 0.505 160 Q N 1.049 120.857 119.800 0.013 0.000 2.322 160 Q HA 0.230 4.570 4.340 -0.000 0.000 0.256 160 Q C -0.213 175.797 176.000 0.017 0.000 0.960 160 Q CA -0.402 55.408 55.803 0.010 0.000 0.934 160 Q CB 1.882 30.625 28.738 0.008 0.000 1.200 160 Q HN -0.070 nan 8.270 nan 0.000 0.435 161 V N 2.589 122.512 119.914 0.016 0.000 2.673 161 V HA -0.099 4.021 4.120 -0.000 0.000 0.303 161 V C 0.653 176.767 176.094 0.034 0.000 1.046 161 V CA -0.069 62.250 62.300 0.031 0.000 1.126 161 V CB 0.481 32.311 31.823 0.012 0.000 0.934 161 V HN 0.622 nan 8.190 nan 0.000 0.487 162 D N 4.500 124.928 120.400 0.047 0.000 2.346 162 D HA 0.083 4.723 4.640 -0.000 0.000 0.267 162 D C 0.568 176.913 176.300 0.075 0.000 1.320 162 D CA 0.325 54.354 54.000 0.047 0.000 0.951 162 D CB 0.422 41.245 40.800 0.038 0.000 1.079 162 D HN 0.492 nan 8.370 nan 0.000 0.509 163 L N 2.798 124.061 121.223 0.066 0.000 2.700 163 L HA 0.029 4.369 4.340 -0.000 0.000 0.234 163 L C 2.125 179.069 176.870 0.123 0.000 1.156 163 L CA -0.065 54.835 54.840 0.100 0.000 0.946 163 L CB -0.083 41.987 42.059 0.019 0.000 1.216 163 L HN 0.338 nan 8.230 nan 0.000 0.493 164 S N -0.867 114.886 115.700 0.089 0.000 2.447 164 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 164 S C 1.503 176.161 174.600 0.096 0.000 1.006 164 S CA 1.001 59.247 58.200 0.077 0.000 0.957 164 S CB -0.192 63.037 63.200 0.049 0.000 0.773 164 S HN 0.460 nan 8.310 nan 0.000 0.507 165 S N -0.610 115.159 115.700 0.116 0.000 2.624 165 S HA 0.339 4.809 4.470 -0.000 0.000 0.246 165 S C -0.413 174.270 174.600 0.139 0.000 1.072 165 S CA -0.874 57.388 58.200 0.103 0.000 1.045 165 S CB -0.744 62.491 63.200 0.058 0.000 0.851 165 S HN 0.482 nan 8.310 nan 0.000 0.480 166 Y N 2.928 123.275 120.300 0.077 0.000 2.377 166 Y HA 0.337 4.887 4.550 -0.000 0.000 0.330 166 Y C 0.237 176.230 175.900 0.155 0.000 1.108 166 Y CA -1.112 57.050 58.100 0.104 0.000 1.308 166 Y CB 0.225 38.733 38.460 0.079 0.000 1.216 166 Y HN 0.430 nan 8.280 nan 0.000 0.518 167 Y N 6.297 126.320 120.300 -0.461 0.000 2.852 167 Y HA 0.013 4.563 4.550 -0.000 0.000 0.343 167 Y C 1.018 176.911 175.900 -0.012 0.000 1.280 167 Y CA -0.185 57.778 58.100 -0.229 0.000 1.604 167 Y CB 0.241 38.523 38.460 -0.297 0.000 1.216 167 Y HN 0.839 nan 8.280 nan 0.000 0.541 168 A N 3.890 126.724 122.820 0.023 0.000 1.940 168 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 168 A C 1.880 179.255 177.584 -0.349 0.000 1.176 168 A CA 1.945 53.932 52.037 -0.084 0.000 0.631 168 A CB -0.418 18.581 19.000 -0.001 0.000 0.814 168 A HN 0.651 nan 8.150 nan 0.000 0.446 169 S N -0.384 114.715 115.700 -1.002 0.000 2.601 169 S HA 0.236 4.706 4.470 -0.000 0.000 0.244 169 S C 0.580 174.690 174.600 -0.816 0.000 1.001 169 S CA 0.157 57.869 58.200 -0.813 0.000 0.984 169 S CB -0.121 62.759 63.200 -0.533 0.000 0.842 169 S HN 0.574 nan 8.310 nan 0.000 0.474 170 S N 1.695 116.969 115.700 -0.711 0.000 2.560 170 S HA 0.055 4.525 4.470 -0.000 0.000 0.276 170 S C 1.409 176.005 174.600 -0.007 0.000 1.350 170 S CA -0.049 58.089 58.200 -0.104 0.000 1.024 170 S CB 0.435 63.715 63.200 0.134 0.000 0.864 170 S HN 0.192 nan 8.310 nan 0.000 0.536 171 K N 1.621 122.065 120.400 0.075 0.000 2.365 171 K HA 0.029 4.349 4.320 -0.000 0.000 0.199 171 K C -0.451 175.964 176.600 -0.309 0.000 1.045 171 K CA 0.928 57.138 56.287 -0.130 0.000 0.962 171 K CB -0.168 32.233 32.500 -0.166 0.000 0.759 171 K HN 0.652 nan 8.250 nan 0.000 0.469 172 Y N 0.192 120.590 120.300 0.163 0.000 2.446 172 Y HA 0.293 4.843 4.550 -0.000 0.000 0.345 172 Y C 0.037 176.077 175.900 0.234 0.000 0.984 172 Y CA -1.170 57.068 58.100 0.230 0.000 1.058 172 Y CB 1.651 40.301 38.460 0.317 0.000 1.220 172 Y HN -0.131 nan 8.280 nan 0.000 0.455 173 E N 3.229 123.615 120.200 0.311 0.000 2.166 173 E HA 0.395 4.745 4.350 -0.000 0.000 0.275 173 E C -1.203 175.455 176.600 0.098 0.000 0.941 173 E CA -0.727 55.763 56.400 0.149 0.000 0.784 173 E CB 0.912 30.663 29.700 0.084 0.000 1.115 173 E HN 0.492 nan 8.360 nan 0.000 0.399 174 I N 6.443 126.938 120.570 -0.125 0.000 2.396 174 I HA 0.027 4.197 4.170 -0.000 0.000 0.289 174 I C 1.131 177.217 176.117 -0.052 0.000 1.056 174 I CA 0.181 61.396 61.300 -0.141 0.000 1.365 174 I CB 0.818 38.564 38.000 -0.424 0.000 1.407 174 I HN 0.786 nan 8.210 nan 0.000 0.509 175 L N 4.446 125.683 121.223 0.023 0.000 2.298 175 L HA 0.078 4.418 4.340 -0.000 0.000 0.209 175 L C 0.743 177.614 176.870 0.001 0.000 1.084 175 L CA 0.510 55.358 54.840 0.013 0.000 0.816 175 L CB -0.026 42.050 42.059 0.029 0.000 0.967 175 L HN 0.803 nan 8.230 nan 0.000 0.460 176 S N -0.907 114.797 115.700 0.008 0.000 2.565 176 S HA 0.761 5.231 4.470 -0.000 0.000 0.274 176 S C -1.252 173.347 174.600 -0.003 0.000 1.144 176 S CA -0.305 57.894 58.200 -0.002 0.000 0.849 176 S CB 2.258 65.463 63.200 0.008 0.000 1.103 176 S HN 0.082 nan 8.310 nan 0.000 0.455 177 A N 1.275 124.086 122.820 -0.015 0.000 2.459 177 A HA 0.837 5.157 4.320 -0.000 0.000 0.296 177 A C -0.619 176.951 177.584 -0.024 0.000 1.039 177 A CA -0.589 51.433 52.037 -0.025 0.000 0.698 177 A CB 1.836 20.813 19.000 -0.039 0.000 1.261 177 A HN 0.963 nan 8.150 nan 0.000 0.405 178 T N 2.409 116.940 114.554 -0.037 0.000 2.971 178 T HA 0.532 4.882 4.350 -0.000 0.000 0.304 178 T C -1.175 173.498 174.700 -0.046 0.000 1.038 178 T CA -0.387 61.697 62.100 -0.028 0.000 1.007 178 T CB 1.313 70.171 68.868 -0.016 0.000 1.055 178 T HN 0.744 nan 8.240 nan 0.000 0.451 179 Q N 1.743 121.535 119.800 -0.013 0.000 2.341 179 Q HA 0.709 5.049 4.340 -0.000 0.000 0.268 179 Q C -1.255 174.760 176.000 0.025 0.000 1.013 179 Q CA -1.042 54.764 55.803 0.005 0.000 0.798 179 Q CB 1.371 30.155 28.738 0.077 0.000 1.253 179 Q HN 0.490 nan 8.270 nan 0.000 0.457 180 T N 1.017 115.585 114.554 0.024 0.000 2.881 180 T HA 0.370 4.720 4.350 -0.000 0.000 0.291 180 T C -0.528 174.200 174.700 0.048 0.000 0.990 180 T CA -0.823 61.297 62.100 0.032 0.000 0.976 180 T CB 1.702 70.582 68.868 0.021 0.000 0.970 180 T HN 0.570 nan 8.240 nan 0.000 0.438 181 R N 2.426 122.959 120.500 0.055 0.000 2.537 181 R HA 0.237 4.577 4.340 -0.000 0.000 0.280 181 R C -0.605 175.734 176.300 0.065 0.000 1.058 181 R CA 0.112 56.252 56.100 0.067 0.000 1.057 181 R CB 0.456 30.794 30.300 0.064 0.000 0.973 181 R HN 0.672 nan 8.270 nan 0.000 0.438 182 Q N 2.465 122.312 119.800 0.080 0.000 2.372 182 Q HA 0.387 4.727 4.340 -0.000 0.000 0.273 182 Q C -1.472 174.592 176.000 0.107 0.000 1.078 182 Q CA -0.970 54.883 55.803 0.084 0.000 0.806 182 Q CB 3.125 31.910 28.738 0.079 0.000 1.332 182 Q HN 0.343 nan 8.270 nan 0.000 0.435 183 V N 2.449 122.425 119.914 0.105 0.000 2.378 183 V HA 0.328 4.448 4.120 -0.000 0.000 0.288 183 V C -0.457 175.728 176.094 0.153 0.000 1.016 183 V CA -0.485 61.887 62.300 0.120 0.000 0.840 183 V CB 1.507 33.388 31.823 0.095 0.000 0.994 183 V HN 0.726 nan 8.190 nan 0.000 0.431 184 Q N 1.725 121.644 119.800 0.198 0.000 2.576 184 Q HA 0.569 4.909 4.340 -0.000 0.000 0.249 184 Q C -1.123 175.071 176.000 0.323 0.000 1.041 184 Q CA -0.756 55.192 55.803 0.242 0.000 0.928 184 Q CB 1.655 30.540 28.738 0.243 0.000 1.302 184 Q HN 0.765 nan 8.270 nan 0.000 0.504 185 H N 1.002 120.147 119.070 0.125 0.000 2.539 185 H HA 0.122 4.678 4.556 -0.000 0.000 0.247 185 H C -0.602 174.738 175.328 0.020 0.000 1.363 185 H CA -0.247 55.866 56.048 0.108 0.000 1.371 185 H CB 0.227 30.026 29.762 0.062 0.000 1.438 185 H HN 0.578 nan 8.280 nan 0.000 0.523 186 Y N 0.965 121.147 120.300 -0.196 0.000 2.286 186 Y HA -0.008 4.542 4.550 -0.000 0.000 0.293 186 Y C 1.505 177.227 175.900 -0.296 0.000 1.124 186 Y CA 1.591 59.537 58.100 -0.255 0.000 1.178 186 Y CB -0.128 38.176 38.460 -0.260 0.000 1.010 186 Y HN 0.406 nan 8.280 nan 0.000 0.536 187 S N -1.184 114.399 115.700 -0.195 0.000 3.200 187 S HA 0.088 4.558 4.470 -0.000 0.000 0.209 187 S C 1.712 176.235 174.600 -0.129 0.000 0.869 187 S CA 0.868 58.999 58.200 -0.115 0.000 0.820 187 S CB -0.579 62.460 63.200 -0.268 0.000 0.834 187 S HN 0.667 nan 8.310 nan 0.000 0.622 188 C N 0.489 119.674 119.300 -0.191 0.000 3.264 188 C HA 0.623 5.083 4.460 -0.000 0.000 0.555 188 C C 1.061 176.023 174.990 -0.046 0.000 1.349 188 C CA -0.737 58.221 59.018 -0.100 0.000 2.522 188 C CB -0.867 26.805 27.740 -0.112 0.000 3.588 188 C HN 0.597 nan 8.230 nan 0.000 0.547 189 C N 1.671 120.939 119.300 -0.053 0.000 2.451 189 C HA 0.652 5.112 4.460 -0.000 0.000 0.391 189 C C -1.599 173.451 174.990 0.100 0.000 1.286 189 C CA -0.622 58.408 59.018 0.020 0.000 1.935 189 C CB 0.327 28.082 27.740 0.026 0.000 2.188 189 C HN 0.356 nan 8.230 nan 0.000 0.523 190 P HA 0.111 nan 4.420 nan 0.000 0.261 190 P C -0.031 177.316 177.300 0.079 0.000 1.268 190 P CA 0.579 63.766 63.100 0.144 0.000 0.833 190 P CB 0.042 31.806 31.700 0.107 0.000 1.231 191 E N 0.764 120.879 120.200 -0.142 0.000 2.232 191 E HA 0.426 4.776 4.350 -0.000 0.000 0.264 191 E C -2.815 173.238 176.600 -0.912 0.000 0.973 191 E CA -2.830 53.230 56.400 -0.566 0.000 0.849 191 E CB 1.024 30.299 29.700 -0.708 0.000 1.198 191 E HN -0.048 nan 8.360 nan 0.000 0.407 192 P HA 0.231 nan 4.420 nan 0.000 0.282 192 P C -1.368 175.457 177.300 -0.790 0.000 1.249 192 P CA -0.272 62.393 63.100 -0.726 0.000 0.806 192 P CB 0.321 31.762 31.700 -0.432 0.000 0.984 193 Y N 1.082 121.222 120.300 -0.266 0.000 2.477 193 Y HA 0.506 5.056 4.550 0.000 0.000 0.347 193 Y C 0.101 176.020 175.900 0.033 0.000 0.981 193 Y CA -0.810 57.220 58.100 -0.116 0.000 1.033 193 Y CB 1.780 40.157 38.460 -0.138 0.000 1.245 193 Y HN 0.125 nan 8.280 nan 0.000 0.455 194 I N 2.957 123.655 120.570 0.215 0.000 2.465 194 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 194 I C -0.906 175.355 176.117 0.239 0.000 1.014 194 I CA -0.673 60.737 61.300 0.184 0.000 1.093 194 I CB 1.678 39.747 38.000 0.116 0.000 1.267 194 I HN 0.687 nan 8.210 nan 0.000 0.431 195 D N 4.404 124.923 120.400 0.198 0.000 2.552 195 D HA 0.695 5.335 4.640 -0.000 0.000 0.239 195 D C -1.410 174.959 176.300 0.115 0.000 1.139 195 D CA -0.723 53.369 54.000 0.154 0.000 0.914 195 D CB 1.820 42.690 40.800 0.117 0.000 1.461 195 D HN 0.122 nan 8.370 nan 0.000 0.462 196 V N 1.173 121.155 119.914 0.113 0.000 2.384 196 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 196 V C -0.523 175.614 176.094 0.073 0.000 1.020 196 V CA -0.871 61.498 62.300 0.115 0.000 0.850 196 V CB 1.161 33.094 31.823 0.182 0.000 0.987 196 V HN 0.601 nan 8.190 nan 0.000 0.436 197 N N 4.011 122.726 118.700 0.024 0.000 2.408 197 N HA 0.319 5.058 4.740 -0.000 0.000 0.257 197 N C -0.894 174.571 175.510 -0.076 0.000 1.064 197 N CA -0.353 52.681 53.050 -0.026 0.000 0.952 197 N CB 1.151 39.630 38.487 -0.014 0.000 1.093 197 N HN 0.557 nan 8.380 nan 0.000 0.490 198 L N 5.166 126.300 121.223 -0.147 0.000 2.257 198 L HA 0.485 4.825 4.340 -0.000 0.000 0.290 198 L C -1.183 175.578 176.870 -0.181 0.000 1.044 198 L CA -0.430 54.248 54.840 -0.269 0.000 0.810 198 L CB 0.933 42.687 42.059 -0.508 0.000 1.193 198 L HN 0.290 nan 8.230 nan 0.000 0.425 199 V N 6.482 126.326 119.914 -0.117 0.000 2.385 199 V HA 0.383 4.503 4.120 -0.000 0.000 0.277 199 V C -0.410 175.681 176.094 -0.005 0.000 1.012 199 V CA -0.665 61.612 62.300 -0.037 0.000 0.832 199 V CB 1.432 33.246 31.823 -0.014 0.000 1.028 199 V HN 0.602 nan 8.190 nan 0.000 0.436 200 V N 3.240 123.179 119.914 0.042 0.000 2.483 200 V HA 0.724 4.843 4.120 -0.000 0.000 0.295 200 V C -0.409 175.827 176.094 0.236 0.000 1.035 200 V CA -0.547 61.809 62.300 0.093 0.000 0.896 200 V CB 1.724 33.569 31.823 0.038 0.000 0.986 200 V HN 0.838 nan 8.190 nan 0.000 0.447 201 K N 5.897 126.417 120.400 0.198 0.000 2.274 201 K HA 0.699 5.019 4.320 -0.000 0.000 0.262 201 K C -1.270 175.490 176.600 0.267 0.000 0.961 201 K CA -0.577 55.822 56.287 0.186 0.000 0.833 201 K CB 1.288 33.831 32.500 0.071 0.000 1.102 201 K HN 0.837 nan 8.250 nan 0.000 0.436 202 F N 1.232 121.199 119.950 0.028 0.000 2.685 202 F HA 0.642 5.169 4.527 -0.000 0.000 0.315 202 F C -1.307 174.551 175.800 0.097 0.000 1.126 202 F CA -1.198 56.835 58.000 0.054 0.000 0.950 202 F CB 0.985 40.030 39.000 0.075 0.000 1.360 202 F HN 0.583 nan 8.300 nan 0.000 0.469 203 R N -0.251 120.389 120.500 0.234 0.000 2.752 203 R HA 0.536 4.876 4.340 -0.000 0.000 0.271 203 R C -1.384 175.072 176.300 0.259 0.000 1.026 203 R CA -1.041 55.139 56.100 0.133 0.000 0.901 203 R CB 1.667 31.986 30.300 0.031 0.000 1.243 203 R HN 0.764 nan 8.270 nan 0.000 0.463 204 E N 0.384 120.646 120.200 0.104 0.000 2.435 204 E HA 0.146 4.496 4.350 -0.000 0.000 0.254 204 E C 0.354 176.923 176.600 -0.052 0.000 1.289 204 E CA -0.333 56.012 56.400 -0.091 0.000 0.983 204 E CB 0.801 30.425 29.700 -0.126 0.000 1.010 204 E HN 0.420 nan 8.360 nan 0.000 0.509 205 R N -0.325 120.116 120.500 -0.098 0.000 2.144 205 R HA 0.196 4.536 4.340 -0.000 0.000 0.195 205 R C 0.821 177.094 176.300 -0.046 0.000 1.077 205 R CA 0.791 56.858 56.100 -0.053 0.000 1.120 205 R CB 0.689 30.955 30.300 -0.057 0.000 1.060 205 R HN 0.485 nan 8.270 nan 0.000 0.520 206 R N 0.000 120.467 120.500 -0.055 0.000 2.786 206 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 206 R CA 0.000 nan 56.100 nan 0.000 0.921 206 R CB 0.000 nan 30.300 nan 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535