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 2on5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFA GRGLAEPIRQ IFALAGQKYE DVRYTFQEWP KHKDEMPFGQ DATA SEQUENCE IPVLEEDGKQ LAQSFAIARY LSRKFGFAGK TPFEEALVDS VADQYKDYIN DATA SEQUENCE EIRPYLRVVA GVDQGDPEKL FKELLLPARE KFFGFMKKFL EKSKSGYLVG DATA SEQUENCE DSVTYADLCL AEHTSGIAAK FPSIYDGFPE IKAHAEKVRS IPALKKWIET DATA SEQUENCE RPETKF 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 V N 2.470 122.386 119.914 0.004 0.000 2.694 2 V HA 0.090 4.212 4.120 0.002 0.000 0.306 2 V C -0.624 175.410 176.094 -0.100 0.000 1.054 2 V CA 0.873 63.123 62.300 -0.084 0.000 1.161 2 V CB 0.314 32.053 31.823 -0.140 0.000 0.916 2 V HN 0.863 nan 8.190 nan 0.000 0.490 3 H N 6.331 125.248 119.070 -0.255 0.000 2.505 3 H HA 0.391 4.948 4.556 0.002 0.000 0.338 3 H C -1.593 173.560 175.328 -0.292 0.000 1.057 3 H CA -0.466 55.472 56.048 -0.184 0.000 1.202 3 H CB 1.141 30.850 29.762 -0.089 0.000 1.466 3 H HN 0.710 nan 8.280 nan 0.000 0.499 4 Y N 3.427 123.499 120.300 -0.380 0.000 2.360 4 Y HA 0.262 4.813 4.550 0.002 0.000 0.337 4 Y C 0.257 175.951 175.900 -0.342 0.000 1.039 4 Y CA -0.703 57.273 58.100 -0.207 0.000 1.109 4 Y CB 1.722 40.126 38.460 -0.093 0.000 1.201 4 Y HN 0.430 nan 8.280 nan 0.000 0.458 5 K N 3.512 123.983 120.400 0.117 0.000 2.376 5 K HA 0.575 4.896 4.320 0.002 0.000 0.257 5 K C -2.075 174.628 176.600 0.173 0.000 0.939 5 K CA -0.880 55.483 56.287 0.127 0.000 0.809 5 K CB 1.269 33.880 32.500 0.186 0.000 1.121 5 K HN 0.631 nan 8.250 nan 0.000 0.425 6 L N 3.447 124.779 121.223 0.183 0.000 2.313 6 L HA 0.462 4.803 4.340 0.002 0.000 0.283 6 L C -1.119 175.811 176.870 0.100 0.000 1.013 6 L CA 0.190 55.128 54.840 0.163 0.000 0.816 6 L CB 1.894 44.068 42.059 0.192 0.000 1.236 6 L HN 0.631 nan 8.230 nan 0.000 0.419 7 T N 5.044 119.640 114.554 0.070 0.000 2.779 7 T HA 0.558 4.909 4.350 0.002 0.000 0.280 7 T C -1.323 173.404 174.700 0.046 0.000 0.987 7 T CA -0.121 61.975 62.100 -0.005 0.000 0.966 7 T CB 0.930 69.801 68.868 0.004 0.000 0.933 7 T HN 0.515 nan 8.240 nan 0.000 0.442 8 Y N 1.827 122.000 120.300 -0.212 0.000 2.905 8 Y HA 0.599 5.151 4.550 0.003 0.000 0.322 8 Y C -1.541 174.199 175.900 -0.267 0.000 1.455 8 Y CA -2.189 55.754 58.100 -0.262 0.000 1.083 8 Y CB 0.730 39.138 38.460 -0.087 0.000 1.473 8 Y HN 0.534 nan 8.280 nan 0.000 0.449 9 F N 1.543 120.991 119.950 -0.836 0.000 2.399 9 F HA 0.512 5.040 4.527 0.002 0.000 0.313 9 F C 0.862 176.536 175.800 -0.210 0.000 1.202 9 F CA -0.030 57.709 58.000 -0.435 0.000 1.192 9 F CB 0.340 39.103 39.000 -0.395 0.000 1.256 9 F HN 0.501 nan 8.300 nan 0.000 0.558 10 A N 1.475 124.329 122.820 0.057 0.000 3.030 10 A HA 0.530 4.852 4.320 0.002 0.000 0.273 10 A C 0.436 177.893 177.584 -0.211 0.000 1.841 10 A CA 0.757 52.769 52.037 -0.043 0.000 1.479 10 A CB -1.551 17.422 19.000 -0.045 0.000 1.048 10 A HN 0.946 nan 8.150 nan 0.000 0.612 11 G N -0.134 108.513 108.800 -0.256 0.000 2.506 11 G HA2 0.408 4.369 3.960 0.002 0.000 0.292 11 G HA3 0.408 4.369 3.960 0.002 0.000 0.292 11 G C 0.169 174.933 174.900 -0.227 0.000 1.425 11 G CA -0.739 43.931 45.100 -0.716 0.000 0.788 11 G HN 0.348 nan 8.290 nan 0.000 0.490 12 R N -0.271 120.077 120.500 -0.253 0.000 2.052 12 R HA 0.325 4.666 4.340 0.002 0.000 0.224 12 R C 2.205 178.617 176.300 0.187 0.000 1.165 12 R CA 1.525 57.649 56.100 0.040 0.000 0.939 12 R CB -0.842 29.490 30.300 0.053 0.000 0.834 12 R HN 1.312 nan 8.270 nan 0.000 0.435 13 G N 1.003 109.982 108.800 0.298 0.000 2.632 13 G HA2 -0.365 3.597 3.960 0.002 0.000 0.322 13 G HA3 -0.365 3.597 3.960 0.002 0.000 0.322 13 G C 0.725 175.740 174.900 0.193 0.000 1.326 13 G CA 0.693 46.087 45.100 0.489 0.000 0.986 13 G HN 0.299 nan 8.290 nan 0.000 0.541 14 L N 0.916 122.156 121.223 0.028 0.000 2.376 14 L HA 0.204 4.545 4.340 0.002 0.000 0.219 14 L C 3.245 179.845 176.870 -0.449 0.000 1.133 14 L CA 1.341 56.062 54.840 -0.198 0.000 0.816 14 L CB -0.579 41.397 42.059 -0.138 0.000 0.933 14 L HN 0.663 nan 8.230 nan 0.000 0.449 15 A N -0.179 122.187 122.820 -0.756 0.000 2.021 15 A HA -0.135 4.186 4.320 0.002 0.000 0.216 15 A C 2.163 179.619 177.584 -0.213 0.000 1.163 15 A CA 0.934 52.661 52.037 -0.516 0.000 0.676 15 A CB -0.148 18.538 19.000 -0.524 0.000 0.818 15 A HN 0.301 nan 8.150 nan 0.000 0.453 16 E N 0.783 120.924 120.200 -0.098 0.000 2.058 16 E HA -0.122 4.230 4.350 0.002 0.000 0.194 16 E C -0.810 175.771 176.600 -0.033 0.000 0.997 16 E CA 2.054 58.470 56.400 0.027 0.000 0.801 16 E CB -1.034 28.735 29.700 0.115 0.000 0.746 16 E HN 0.421 nan 8.360 nan 0.000 0.450 17 P HA -0.102 nan 4.420 nan 0.000 0.218 17 P C 1.100 178.264 177.300 -0.226 0.000 1.148 17 P CA 1.202 64.225 63.100 -0.129 0.000 0.822 17 P CB -0.012 31.608 31.700 -0.134 0.000 0.784 18 I N -0.838 119.570 120.570 -0.270 0.000 2.233 18 I HA -0.193 3.978 4.170 0.002 0.000 0.243 18 I C 2.490 178.341 176.117 -0.444 0.000 1.093 18 I CA 1.284 62.353 61.300 -0.385 0.000 1.380 18 I CB -0.414 37.388 38.000 -0.331 0.000 1.067 18 I HN -0.174 nan 8.210 nan 0.000 0.413 19 R N 0.442 120.754 120.500 -0.312 0.000 2.127 19 R HA -0.208 4.134 4.340 0.002 0.000 0.238 19 R C 2.168 178.131 176.300 -0.562 0.000 1.134 19 R CA 1.311 57.167 56.100 -0.406 0.000 0.975 19 R CB -0.364 29.794 30.300 -0.238 0.000 0.865 19 R HN 0.538 nan 8.270 nan 0.000 0.447 20 Q N 0.143 119.697 119.800 -0.411 0.000 2.269 20 Q HA 0.013 4.354 4.340 0.002 0.000 0.201 20 Q C 2.111 177.866 176.000 -0.408 0.000 0.946 20 Q CA 0.704 56.284 55.803 -0.371 0.000 0.877 20 Q CB 0.117 28.755 28.738 -0.166 0.000 0.963 20 Q HN 0.355 nan 8.270 nan 0.000 0.472 21 I N 0.022 120.326 120.570 -0.444 0.000 2.179 21 I HA -0.275 3.896 4.170 0.002 0.000 0.242 21 I C 1.657 177.506 176.117 -0.447 0.000 1.088 21 I CA 1.240 62.251 61.300 -0.481 0.000 1.357 21 I CB -0.200 37.544 38.000 -0.427 0.000 1.051 21 I HN 0.127 nan 8.210 nan 0.000 0.409 22 F N 0.974 120.650 119.950 -0.457 0.000 2.134 22 F HA -0.224 4.304 4.527 0.002 0.000 0.299 22 F C 2.613 178.172 175.800 -0.401 0.000 1.097 22 F CA 1.369 59.070 58.000 -0.498 0.000 1.264 22 F CB -1.116 37.467 39.000 -0.695 0.000 1.001 22 F HN 0.011 nan 8.300 nan 0.000 0.479 23 A N 0.246 122.931 122.820 -0.226 0.000 1.883 23 A HA -0.162 4.160 4.320 0.002 0.000 0.217 23 A C 2.286 179.777 177.584 -0.155 0.000 1.186 23 A CA 1.599 53.522 52.037 -0.191 0.000 0.624 23 A CB -1.186 17.663 19.000 -0.251 0.000 0.822 23 A HN 0.385 nan 8.150 nan 0.000 0.444 24 L N -0.972 120.106 121.223 -0.242 0.000 2.131 24 L HA -0.188 4.153 4.340 0.002 0.000 0.210 24 L C 2.868 179.713 176.870 -0.042 0.000 1.092 24 L CA 1.015 55.725 54.840 -0.217 0.000 0.759 24 L CB -0.418 41.272 42.059 -0.616 0.000 0.903 24 L HN 0.460 nan 8.230 nan 0.000 0.435 25 A N -0.482 122.265 122.820 -0.120 0.000 2.169 25 A HA 0.217 4.538 4.320 0.002 0.000 0.212 25 A C 1.741 179.188 177.584 -0.227 0.000 1.153 25 A CA 0.722 52.626 52.037 -0.222 0.000 0.756 25 A CB -0.443 18.041 19.000 -0.860 0.000 0.813 25 A HN 0.493 nan 8.150 nan 0.000 0.471 26 G N -0.760 107.950 108.800 -0.149 0.000 2.249 26 G HA2 -0.250 3.711 3.960 0.002 0.000 0.273 26 G HA3 -0.250 3.711 3.960 0.002 0.000 0.273 26 G C 0.010 174.845 174.900 -0.110 0.000 1.036 26 G CA 0.632 45.675 45.100 -0.095 0.000 0.824 26 G HN 0.871 nan 8.290 nan 0.000 0.504 27 Q N 0.318 120.029 119.800 -0.149 0.000 2.325 27 Q HA 0.595 4.936 4.340 0.002 0.000 0.262 27 Q C 0.443 176.433 176.000 -0.016 0.000 0.968 27 Q CA -0.605 55.142 55.803 -0.092 0.000 0.877 27 Q CB 0.623 29.239 28.738 -0.203 0.000 1.253 27 Q HN 0.399 nan 8.270 nan 0.000 0.448 28 K N 3.152 123.541 120.400 -0.018 0.000 2.258 28 K HA 0.308 4.629 4.320 0.002 0.000 0.264 28 K C -0.731 175.795 176.600 -0.122 0.000 1.007 28 K CA -0.095 56.149 56.287 -0.072 0.000 0.941 28 K CB 0.466 32.926 32.500 -0.067 0.000 0.966 28 K HN 0.734 nan 8.250 nan 0.000 0.480 29 Y N -2.313 117.720 120.300 -0.446 0.000 2.656 29 Y HA 0.286 4.837 4.550 0.003 0.000 0.334 29 Y C -1.236 174.442 175.900 -0.370 0.000 1.179 29 Y CA -1.333 56.425 58.100 -0.571 0.000 1.050 29 Y CB 1.163 38.916 38.460 -1.179 0.000 1.308 29 Y HN 0.517 nan 8.280 nan 0.000 0.456 30 E N 1.715 121.723 120.200 -0.320 0.000 2.089 30 E HA 0.140 4.491 4.350 0.002 0.000 0.284 30 E C -1.465 175.051 176.600 -0.140 0.000 1.023 30 E CA -0.561 55.708 56.400 -0.218 0.000 0.819 30 E CB 0.635 30.333 29.700 -0.004 0.000 1.076 30 E HN 0.632 nan 8.360 nan 0.000 0.396 31 D N 4.370 124.617 120.400 -0.257 0.000 2.456 31 D HA 0.158 4.799 4.640 0.002 0.000 0.219 31 D C -1.085 175.187 176.300 -0.046 0.000 1.126 31 D CA -0.416 53.546 54.000 -0.063 0.000 0.890 31 D CB 0.771 41.501 40.800 -0.116 0.000 1.025 31 D HN 0.090 nan 8.370 nan 0.000 0.511 32 V N 5.337 125.222 119.914 -0.048 0.000 2.432 32 V HA 0.446 4.568 4.120 0.002 0.000 0.275 32 V C 0.499 176.451 176.094 -0.237 0.000 1.043 32 V CA -0.497 61.700 62.300 -0.171 0.000 0.925 32 V CB 1.130 32.813 31.823 -0.233 0.000 0.985 32 V HN 0.364 nan 8.190 nan 0.000 0.466 33 R N 4.226 124.570 120.500 -0.260 0.000 2.476 33 R HA 0.498 4.840 4.340 0.002 0.000 0.305 33 R C -1.511 174.686 176.300 -0.172 0.000 0.965 33 R CA -0.570 55.422 56.100 -0.180 0.000 0.867 33 R CB 1.920 32.196 30.300 -0.041 0.000 1.176 33 R HN 0.659 nan 8.270 nan 0.000 0.447 34 Y N 1.243 121.556 120.300 0.022 0.000 2.323 34 Y HA 0.153 4.704 4.550 0.002 0.000 0.331 34 Y C 1.440 177.442 175.900 0.169 0.000 1.092 34 Y CA -0.741 57.426 58.100 0.112 0.000 1.150 34 Y CB 1.770 40.341 38.460 0.186 0.000 1.200 34 Y HN 0.560 nan 8.280 nan 0.000 0.472 35 T N -1.243 113.510 114.554 0.331 0.000 2.802 35 T HA 0.048 4.400 4.350 0.002 0.000 0.305 35 T C 0.847 175.747 174.700 0.334 0.000 1.053 35 T CA -0.271 61.929 62.100 0.168 0.000 1.058 35 T CB 0.392 69.341 68.868 0.135 0.000 0.988 35 T HN 0.608 nan 8.240 nan 0.000 0.539 36 F N -0.084 120.016 119.950 0.250 0.000 2.269 36 F HA -0.058 4.470 4.527 0.002 0.000 0.301 36 F C 2.991 178.929 175.800 0.231 0.000 1.082 36 F CA 0.817 58.944 58.000 0.213 0.000 1.360 36 F CB -0.194 38.805 39.000 -0.001 0.000 1.041 36 F HN 0.649 nan 8.300 nan 0.000 0.512 37 Q N 0.567 120.562 119.800 0.326 0.000 2.123 37 Q HA -0.217 4.124 4.340 0.002 0.000 0.199 37 Q C 1.980 178.088 176.000 0.180 0.000 0.966 37 Q CA 1.441 57.369 55.803 0.209 0.000 0.845 37 Q CB 0.069 28.895 28.738 0.145 0.000 0.907 37 Q HN 0.270 nan 8.270 nan 0.000 0.439 38 E N -0.075 120.259 120.200 0.223 0.000 2.250 38 E HA -0.125 4.227 4.350 0.002 0.000 0.192 38 E C 1.457 178.116 176.600 0.098 0.000 0.986 38 E CA 0.791 57.284 56.400 0.155 0.000 0.849 38 E CB -0.535 29.297 29.700 0.220 0.000 0.797 38 E HN 0.574 nan 8.360 nan 0.000 0.482 39 W N 1.742 123.072 121.300 0.050 0.000 2.317 39 W HA -0.125 4.537 4.660 0.002 0.000 0.318 39 W C -1.068 175.454 176.519 0.005 0.000 1.227 39 W CA 1.445 58.784 57.345 -0.010 0.000 1.269 39 W CB -1.474 28.189 29.460 0.338 0.000 1.155 39 W HN 0.117 nan 8.180 nan 0.000 0.484 40 P HA -0.245 nan 4.420 nan 0.000 0.216 40 P C 1.391 178.319 177.300 -0.621 0.000 1.150 40 P CA 3.172 65.862 63.100 -0.683 0.000 0.843 40 P CB -0.527 31.014 31.700 -0.264 0.000 0.787 41 K N -1.501 118.599 120.400 -0.500 0.000 2.442 41 K HA -0.130 4.192 4.320 0.002 0.000 0.198 41 K C 1.217 177.426 176.600 -0.653 0.000 1.042 41 K CA 1.193 57.171 56.287 -0.515 0.000 0.958 41 K CB -0.671 31.533 32.500 -0.493 0.000 0.766 41 K HN 0.314 nan 8.250 nan 0.000 0.474 42 H N 0.711 119.477 119.070 -0.506 0.000 2.551 42 H HA 0.122 4.679 4.556 0.002 0.000 0.271 42 H C 1.484 176.536 175.328 -0.460 0.000 0.984 42 H CA 0.174 55.993 56.048 -0.382 0.000 1.164 42 H CB 0.553 30.153 29.762 -0.270 0.000 1.437 42 H HN 0.288 nan 8.280 nan 0.000 0.550 43 K N 1.346 121.314 120.400 -0.720 0.000 2.044 43 K HA -0.171 4.151 4.320 0.002 0.000 0.210 43 K C 0.972 177.496 176.600 -0.125 0.000 1.049 43 K CA 1.930 57.882 56.287 -0.558 0.000 0.927 43 K CB 0.166 32.356 32.500 -0.516 0.000 0.713 43 K HN 0.027 nan 8.250 nan 0.000 0.443 44 D N 0.664 120.989 120.400 -0.126 0.000 2.350 44 D HA -0.099 4.543 4.640 0.002 0.000 0.216 44 D C 1.182 177.479 176.300 -0.005 0.000 0.968 44 D CA 0.811 54.782 54.000 -0.048 0.000 0.894 44 D CB 0.048 40.810 40.800 -0.064 0.000 0.909 44 D HN 0.438 nan 8.370 nan 0.000 0.520 45 E N -0.613 119.602 120.200 0.024 0.000 2.347 45 E HA -0.042 4.310 4.350 0.002 0.000 0.196 45 E C 0.350 176.999 176.600 0.082 0.000 1.008 45 E CA 0.440 56.883 56.400 0.070 0.000 0.852 45 E CB 0.207 29.989 29.700 0.137 0.000 0.783 45 E HN 0.173 nan 8.360 nan 0.000 0.505 46 M N -0.013 119.652 119.600 0.108 0.000 2.363 46 M HA 0.214 4.695 4.480 0.002 0.000 0.343 46 M C -1.927 174.374 176.300 0.002 0.000 1.165 46 M CA -3.111 52.258 55.300 0.115 0.000 1.046 46 M CB 0.419 33.182 32.600 0.271 0.000 1.648 46 M HN -0.286 nan 8.290 nan 0.000 0.452 47 P HA -0.110 nan 4.420 nan 0.000 0.216 47 P C 0.286 177.246 177.300 -0.567 0.000 1.153 47 P CA 1.752 64.579 63.100 -0.455 0.000 0.858 47 P CB 0.108 31.372 31.700 -0.726 0.000 0.789 48 F N -3.046 116.965 119.950 0.101 0.000 2.791 48 F HA 0.446 4.974 4.527 0.002 0.000 0.308 48 F C 1.402 177.285 175.800 0.139 0.000 1.138 48 F CA -0.213 57.848 58.000 0.102 0.000 1.294 48 F CB -0.074 38.982 39.000 0.093 0.000 0.975 48 F HN -0.102 nan 8.300 nan 0.000 0.512 49 G N 0.903 109.858 108.800 0.259 0.000 2.203 49 G HA2 -0.263 3.699 3.960 0.002 0.000 0.263 49 G HA3 -0.263 3.699 3.960 0.002 0.000 0.263 49 G C -0.034 175.145 174.900 0.465 0.000 1.012 49 G CA 0.223 45.489 45.100 0.276 0.000 0.749 49 G HN 0.447 nan 8.290 nan 0.000 0.512 50 Q N -1.138 118.941 119.800 0.466 0.000 2.544 50 Q HA 0.753 5.094 4.340 0.002 0.000 0.291 50 Q C 0.092 176.222 176.000 0.218 0.000 1.068 50 Q CA -0.899 55.146 55.803 0.403 0.000 0.785 50 Q CB 2.334 31.256 28.738 0.307 0.000 1.481 50 Q HN 0.620 nan 8.270 nan 0.000 0.430 51 I N -1.851 118.689 120.570 -0.051 0.000 2.892 51 I HA 0.685 4.856 4.170 0.002 0.000 0.306 51 I C -2.619 173.593 176.117 0.157 0.000 1.078 51 I CA -2.619 58.642 61.300 -0.065 0.000 1.032 51 I CB 2.007 39.730 38.000 -0.462 0.000 1.229 51 I HN 0.364 nan 8.210 nan 0.000 0.435 52 P HA 0.312 nan 4.420 nan 0.000 0.277 52 P C -0.910 176.435 177.300 0.075 0.000 1.240 52 P CA -0.283 62.872 63.100 0.093 0.000 0.798 52 P CB 2.014 33.648 31.700 -0.110 0.000 0.979 53 V N 2.742 122.704 119.914 0.081 0.000 2.638 53 V HA 0.261 4.383 4.120 0.002 0.000 0.306 53 V C 0.009 176.156 176.094 0.088 0.000 1.052 53 V CA -0.824 61.528 62.300 0.087 0.000 0.885 53 V CB 1.854 33.741 31.823 0.107 0.000 0.999 53 V HN 0.447 nan 8.190 nan 0.000 0.424 54 L N 4.052 125.327 121.223 0.086 0.000 2.307 54 L HA 0.596 4.938 4.340 0.002 0.000 0.282 54 L C -0.032 176.915 176.870 0.127 0.000 1.051 54 L CA 0.492 55.410 54.840 0.131 0.000 0.804 54 L CB 1.267 43.414 42.059 0.146 0.000 1.197 54 L HN 0.706 nan 8.230 nan 0.000 0.431 55 E N 3.657 123.957 120.200 0.167 0.000 2.176 55 E HA 0.292 4.643 4.350 0.002 0.000 0.267 55 E C -1.286 175.424 176.600 0.183 0.000 0.893 55 E CA -0.466 56.019 56.400 0.142 0.000 0.761 55 E CB 1.627 31.403 29.700 0.128 0.000 1.133 55 E HN 0.547 nan 8.360 nan 0.000 0.409 56 E N 3.608 123.881 120.200 0.122 0.000 2.145 56 E HA 0.093 4.445 4.350 0.002 0.000 0.262 56 E C -1.060 175.530 176.600 -0.017 0.000 0.883 56 E CA -0.517 55.905 56.400 0.036 0.000 0.748 56 E CB 0.506 30.288 29.700 0.136 0.000 1.140 56 E HN 0.403 nan 8.360 nan 0.000 0.417 57 D N 3.858 124.233 120.400 -0.041 0.000 2.701 57 D HA -0.213 4.428 4.640 0.002 0.000 0.235 57 D C 0.767 177.070 176.300 0.005 0.000 1.155 57 D CA 1.705 55.697 54.000 -0.014 0.000 0.649 57 D CB -1.313 39.466 40.800 -0.035 0.000 1.050 57 D HN 0.971 nan 8.370 nan 0.000 0.425 58 G N -0.928 107.890 108.800 0.030 0.000 2.179 58 G HA2 -0.384 3.578 3.960 0.002 0.000 0.260 58 G HA3 -0.384 3.578 3.960 0.002 0.000 0.260 58 G C 0.310 175.221 174.900 0.018 0.000 0.977 58 G CA 0.581 45.695 45.100 0.024 0.000 0.641 58 G HN 0.488 nan 8.290 nan 0.000 0.533 59 K N 1.076 121.483 120.400 0.012 0.000 2.248 59 K HA 0.395 4.717 4.320 0.002 0.000 0.281 59 K C 0.442 177.040 176.600 -0.003 0.000 1.054 59 K CA -0.269 56.014 56.287 -0.006 0.000 0.903 59 K CB 0.899 33.385 32.500 -0.023 0.000 1.077 59 K HN 0.390 nan 8.250 nan 0.000 0.474 60 Q N 2.149 121.941 119.800 -0.014 0.000 2.259 60 Q HA 0.313 4.655 4.340 0.002 0.000 0.249 60 Q C -0.939 175.035 176.000 -0.043 0.000 0.914 60 Q CA -0.639 55.159 55.803 -0.009 0.000 0.904 60 Q CB 1.105 29.835 28.738 -0.014 0.000 1.213 60 Q HN 0.254 nan 8.270 nan 0.000 0.428 61 L N 2.069 123.275 121.223 -0.029 0.000 2.404 61 L HA 0.645 4.986 4.340 0.002 0.000 0.272 61 L C -1.136 175.743 176.870 0.016 0.000 0.980 61 L CA -0.204 54.609 54.840 -0.045 0.000 0.836 61 L CB 1.290 43.280 42.059 -0.115 0.000 1.238 61 L HN 0.719 nan 8.230 nan 0.000 0.408 62 A N 3.425 126.277 122.820 0.053 0.000 2.239 62 A HA 0.796 5.117 4.320 0.002 0.000 0.303 62 A C -0.674 177.022 177.584 0.186 0.000 1.114 62 A CA -0.202 51.922 52.037 0.145 0.000 0.871 62 A CB 0.427 19.557 19.000 0.216 0.000 1.201 62 A HN 0.748 nan 8.150 nan 0.000 0.506 63 Q N -0.884 119.040 119.800 0.207 0.000 2.798 63 Q HA -0.135 4.206 4.340 0.002 0.000 0.167 63 Q C 1.036 177.095 176.000 0.099 0.000 1.478 63 Q CA 0.736 56.640 55.803 0.168 0.000 0.498 63 Q CB -1.648 27.194 28.738 0.172 0.000 0.665 63 Q HN 1.434 nan 8.270 nan 0.000 0.319 64 S N 1.425 117.161 115.700 0.060 0.000 2.374 64 S HA -0.179 4.292 4.470 0.002 0.000 0.227 64 S C 1.433 175.920 174.600 -0.188 0.000 1.037 64 S CA 1.920 60.053 58.200 -0.111 0.000 1.024 64 S CB -0.275 62.795 63.200 -0.217 0.000 0.861 64 S HN 0.482 nan 8.310 nan 0.000 0.456 65 F N 2.496 122.436 119.950 -0.016 0.000 2.206 65 F HA 0.251 4.779 4.527 0.002 0.000 0.298 65 F C 2.894 178.630 175.800 -0.107 0.000 1.090 65 F CA 0.510 58.482 58.000 -0.046 0.000 1.323 65 F CB -0.936 38.086 39.000 0.037 0.000 1.028 65 F HN 0.319 nan 8.300 nan 0.000 0.492 66 A N 0.486 123.379 122.820 0.123 0.000 1.902 66 A HA -0.139 4.183 4.320 0.002 0.000 0.217 66 A C 2.220 179.801 177.584 -0.005 0.000 1.181 66 A CA 1.618 53.686 52.037 0.051 0.000 0.623 66 A CB -1.064 17.977 19.000 0.070 0.000 0.818 66 A HN 0.380 nan 8.150 nan 0.000 0.443 67 I N -0.289 120.262 120.570 -0.032 0.000 2.202 67 I HA -0.260 3.911 4.170 0.002 0.000 0.242 67 I C 2.990 179.010 176.117 -0.162 0.000 1.091 67 I CA 1.052 62.318 61.300 -0.057 0.000 1.368 67 I CB -0.370 37.585 38.000 -0.074 0.000 1.058 67 I HN 0.343 nan 8.210 nan 0.000 0.410 68 A N 0.739 123.388 122.820 -0.286 0.000 1.908 68 A HA -0.265 4.056 4.320 0.002 0.000 0.218 68 A C 2.453 179.688 177.584 -0.582 0.000 1.181 68 A CA 1.989 53.753 52.037 -0.456 0.000 0.627 68 A CB -0.684 17.988 19.000 -0.547 0.000 0.818 68 A HN 0.366 nan 8.150 nan 0.000 0.445 69 R N -2.153 117.997 120.500 -0.583 0.000 2.066 69 R HA -0.174 4.167 4.340 0.002 0.000 0.232 69 R C 2.108 178.278 176.300 -0.216 0.000 1.131 69 R CA 1.782 57.591 56.100 -0.486 0.000 0.955 69 R CB -0.550 29.607 30.300 -0.239 0.000 0.851 69 R HN 0.581 nan 8.270 nan 0.000 0.432 70 Y N 1.442 121.598 120.300 -0.239 0.000 2.081 70 Y HA -0.257 4.294 4.550 0.002 0.000 0.280 70 Y C 1.838 177.571 175.900 -0.278 0.000 1.163 70 Y CA 2.038 60.019 58.100 -0.198 0.000 1.135 70 Y CB -0.453 37.920 38.460 -0.145 0.000 0.970 70 Y HN 0.052 nan 8.280 nan 0.000 0.498 71 L N -1.051 119.897 121.223 -0.458 0.000 2.093 71 L HA -0.200 4.142 4.340 0.002 0.000 0.208 71 L C 2.513 179.115 176.870 -0.447 0.000 1.085 71 L CA 1.400 55.855 54.840 -0.642 0.000 0.755 71 L CB -0.736 40.998 42.059 -0.542 0.000 0.904 71 L HN 0.107 nan 8.230 nan 0.000 0.435 72 S N -0.419 115.133 115.700 -0.247 0.000 2.368 72 S HA -0.109 4.362 4.470 0.002 0.000 0.224 72 S C 2.081 176.606 174.600 -0.125 0.000 1.029 72 S CA 0.975 59.164 58.200 -0.019 0.000 0.988 72 S CB -0.174 63.080 63.200 0.091 0.000 0.838 72 S HN 0.342 nan 8.310 nan 0.000 0.462 73 R N 1.172 121.545 120.500 -0.211 0.000 2.096 73 R HA -0.055 4.286 4.340 0.002 0.000 0.235 73 R C 2.418 178.525 176.300 -0.322 0.000 1.127 73 R CA 1.198 57.170 56.100 -0.214 0.000 0.968 73 R CB -0.212 29.980 30.300 -0.179 0.000 0.861 73 R HN 0.318 nan 8.270 nan 0.000 0.440 74 K N -0.035 120.035 120.400 -0.552 0.000 2.148 74 K HA -0.089 4.232 4.320 0.002 0.000 0.204 74 K C 1.119 177.408 176.600 -0.519 0.000 1.050 74 K CA 1.260 57.136 56.287 -0.685 0.000 0.942 74 K CB 0.167 31.964 32.500 -1.172 0.000 0.724 74 K HN 0.151 nan 8.250 nan 0.000 0.446 75 F N -1.099 118.697 119.950 -0.257 0.000 2.682 75 F HA 0.253 4.782 4.527 0.003 0.000 0.308 75 F C 0.966 176.358 175.800 -0.681 0.000 1.093 75 F CA -0.040 57.780 58.000 -0.301 0.000 1.244 75 F CB 1.612 40.553 39.000 -0.098 0.000 1.052 75 F HN 0.220 nan 8.300 nan 0.000 0.573 76 G N 0.389 108.896 108.800 -0.488 0.000 2.135 76 G HA2 -0.271 3.690 3.960 0.002 0.000 0.183 76 G HA3 -0.271 3.690 3.960 0.002 0.000 0.183 76 G C -0.041 174.390 174.900 -0.783 0.000 1.004 76 G CA -0.370 44.366 45.100 -0.607 0.000 0.677 76 G HN 0.284 nan 8.290 nan 0.000 0.512 77 F N -0.025 119.924 119.950 -0.002 0.000 2.735 77 F HA 0.630 5.159 4.527 0.003 0.000 0.304 77 F C 1.692 177.533 175.800 0.069 0.000 1.119 77 F CA 0.040 58.041 58.000 0.003 0.000 1.280 77 F CB 0.489 39.490 39.000 0.001 0.000 0.994 77 F HN 0.277 nan 8.300 nan 0.000 0.520 78 A N -0.043 122.862 122.820 0.141 0.000 2.267 78 A HA 0.641 4.963 4.320 0.002 0.000 0.213 78 A C 1.189 178.831 177.584 0.097 0.000 1.192 78 A CA 0.514 52.668 52.037 0.194 0.000 0.851 78 A CB -0.294 18.772 19.000 0.110 0.000 0.881 78 A HN 0.505 nan 8.150 nan 0.000 0.494 79 G N -0.888 107.936 108.800 0.040 0.000 2.465 79 G HA2 0.015 3.976 3.960 0.002 0.000 0.681 79 G HA3 0.015 3.976 3.960 0.002 0.000 0.681 79 G C 0.069 174.973 174.900 0.007 0.000 1.340 79 G CA 0.019 45.131 45.100 0.021 0.000 0.884 79 G HN 0.258 nan 8.290 nan 0.000 0.650 80 K N -0.874 119.536 120.400 0.015 0.000 2.314 80 K HA 0.283 4.605 4.320 0.002 0.000 0.198 80 K C 1.150 177.762 176.600 0.019 0.000 1.045 80 K CA 1.560 57.851 56.287 0.007 0.000 0.988 80 K CB 0.109 32.616 32.500 0.012 0.000 0.783 80 K HN 1.083 nan 8.250 nan 0.000 0.484 81 T N -3.601 110.978 114.554 0.042 0.000 2.883 81 T HA 0.334 4.686 4.350 0.002 0.000 0.301 81 T C -2.514 172.230 174.700 0.075 0.000 1.158 81 T CA -1.906 60.229 62.100 0.059 0.000 1.007 81 T CB 1.765 70.683 68.868 0.082 0.000 1.186 81 T HN -0.293 nan 8.240 nan 0.000 0.499 82 P HA -0.031 nan 4.420 nan 0.000 0.216 82 P C 1.129 178.495 177.300 0.109 0.000 1.153 82 P CA 0.819 63.968 63.100 0.081 0.000 0.858 82 P CB -0.087 31.663 31.700 0.083 0.000 0.789 83 F N 0.415 120.379 119.950 0.023 0.000 2.186 83 F HA -0.120 4.408 4.527 0.002 0.000 0.299 83 F C 2.345 178.167 175.800 0.037 0.000 1.090 83 F CA 1.442 59.459 58.000 0.029 0.000 1.307 83 F CB -0.351 38.664 39.000 0.025 0.000 1.019 83 F HN -0.093 nan 8.300 nan 0.000 0.489 84 E N 0.102 120.406 120.200 0.174 0.000 2.077 84 E HA -0.236 4.115 4.350 0.002 0.000 0.193 84 E C 2.045 178.650 176.600 0.008 0.000 0.989 84 E CA 1.472 57.929 56.400 0.095 0.000 0.800 84 E CB -0.129 29.633 29.700 0.103 0.000 0.746 84 E HN 0.534 nan 8.360 nan 0.000 0.452 85 E N -0.023 120.183 120.200 0.011 0.000 2.118 85 E HA -0.232 4.119 4.350 0.002 0.000 0.195 85 E C 1.977 178.556 176.600 -0.036 0.000 0.992 85 E CA 0.959 57.364 56.400 0.008 0.000 0.804 85 E CB -0.124 29.592 29.700 0.027 0.000 0.741 85 E HN 0.324 nan 8.360 nan 0.000 0.458 86 A N 1.023 123.769 122.820 -0.124 0.000 1.898 86 A HA -0.122 4.199 4.320 0.002 0.000 0.216 86 A C 2.178 179.632 177.584 -0.215 0.000 1.181 86 A CA 0.862 52.777 52.037 -0.204 0.000 0.620 86 A CB -0.530 18.247 19.000 -0.372 0.000 0.819 86 A HN 0.121 nan 8.150 nan 0.000 0.442 87 L N -0.460 120.620 121.223 -0.238 0.000 2.046 87 L HA -0.171 4.170 4.340 0.002 0.000 0.208 87 L C 2.545 179.367 176.870 -0.081 0.000 1.077 87 L CA 1.075 55.854 54.840 -0.102 0.000 0.747 87 L CB -0.570 41.507 42.059 0.029 0.000 0.896 87 L HN 0.249 nan 8.230 nan 0.000 0.432 88 V N -0.108 119.753 119.914 -0.088 0.000 2.287 88 V HA -0.324 3.797 4.120 0.002 0.000 0.248 88 V C 2.149 178.135 176.094 -0.180 0.000 1.053 88 V CA 2.051 64.251 62.300 -0.167 0.000 1.027 88 V CB -0.577 31.141 31.823 -0.176 0.000 0.646 88 V HN 0.444 nan 8.190 nan 0.000 0.447 89 D N 0.551 120.917 120.400 -0.058 0.000 2.116 89 D HA -0.174 4.467 4.640 0.002 0.000 0.193 89 D C 2.443 178.714 176.300 -0.049 0.000 0.998 89 D CA 1.984 55.998 54.000 0.023 0.000 0.836 89 D CB -0.486 40.335 40.800 0.035 0.000 0.951 89 D HN 0.609 nan 8.370 nan 0.000 0.449 90 S N 0.063 115.706 115.700 -0.095 0.000 2.368 90 S HA -0.132 4.340 4.470 0.002 0.000 0.225 90 S C 2.238 176.743 174.600 -0.158 0.000 1.030 90 S CA 1.148 59.281 58.200 -0.110 0.000 0.999 90 S CB -0.709 62.439 63.200 -0.087 0.000 0.844 90 S HN 0.121 nan 8.310 nan 0.000 0.459 91 V N 2.654 122.421 119.914 -0.245 0.000 2.343 91 V HA -0.097 4.024 4.120 0.002 0.000 0.247 91 V C 3.195 179.257 176.094 -0.055 0.000 1.051 91 V CA 1.682 63.810 62.300 -0.287 0.000 1.036 91 V CB -1.560 30.005 31.823 -0.430 0.000 0.654 91 V HN 0.687 nan 8.190 nan 0.000 0.451 92 A N -0.267 122.533 122.820 -0.035 0.000 1.933 92 A HA -0.249 4.072 4.320 0.002 0.000 0.218 92 A C 1.990 179.618 177.584 0.072 0.000 1.175 92 A CA 2.034 54.168 52.037 0.162 0.000 0.628 92 A CB -0.597 18.593 19.000 0.316 0.000 0.814 92 A HN 0.524 nan 8.150 nan 0.000 0.444 93 D N -1.107 119.245 120.400 -0.079 0.000 2.144 93 D HA -0.121 4.520 4.640 0.002 0.000 0.200 93 D C 2.092 178.322 176.300 -0.117 0.000 0.978 93 D CA 1.577 55.467 54.000 -0.184 0.000 0.833 93 D CB -0.258 40.450 40.800 -0.153 0.000 0.961 93 D HN 0.541 nan 8.370 nan 0.000 0.470 94 Q N -0.532 119.246 119.800 -0.037 0.000 2.084 94 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 94 Q C 2.011 178.006 176.000 -0.009 0.000 0.978 94 Q CA 1.204 57.019 55.803 0.019 0.000 0.844 94 Q CB -0.575 28.219 28.738 0.093 0.000 0.898 94 Q HN 0.406 nan 8.270 nan 0.000 0.426 95 Y N 0.989 121.269 120.300 -0.034 0.000 2.114 95 Y HA -0.304 4.247 4.550 0.002 0.000 0.282 95 Y C 2.129 177.946 175.900 -0.138 0.000 1.165 95 Y CA 2.425 60.414 58.100 -0.185 0.000 1.148 95 Y CB -0.247 38.312 38.460 0.165 0.000 0.972 95 Y HN 0.140 nan 8.280 nan 0.000 0.504 96 K N -0.103 120.219 120.400 -0.130 0.000 2.057 96 K HA -0.208 4.114 4.320 0.002 0.000 0.207 96 K C 1.683 178.119 176.600 -0.273 0.000 1.049 96 K CA 1.960 58.101 56.287 -0.243 0.000 0.931 96 K CB -0.282 31.926 32.500 -0.487 0.000 0.714 96 K HN 0.314 nan 8.250 nan 0.000 0.440 97 D N -0.214 120.047 120.400 -0.231 0.000 2.104 97 D HA -0.210 4.431 4.640 0.002 0.000 0.194 97 D C 1.697 177.865 176.300 -0.221 0.000 0.994 97 D CA 1.208 55.097 54.000 -0.184 0.000 0.830 97 D CB -0.447 40.282 40.800 -0.118 0.000 0.959 97 D HN 0.335 nan 8.370 nan 0.000 0.452 98 Y N 1.405 121.416 120.300 -0.482 0.000 2.145 98 Y HA -0.193 4.359 4.550 0.002 0.000 0.286 98 Y C 2.071 177.669 175.900 -0.502 0.000 1.145 98 Y CA 1.237 58.992 58.100 -0.575 0.000 1.148 98 Y CB -0.290 37.488 38.460 -1.138 0.000 0.981 98 Y HN -0.125 nan 8.280 nan 0.000 0.507 99 I N 1.066 121.187 120.570 -0.748 0.000 2.264 99 I HA -0.312 3.859 4.170 0.002 0.000 0.248 99 I C 2.180 178.063 176.117 -0.390 0.000 1.111 99 I CA 1.865 62.769 61.300 -0.661 0.000 1.382 99 I CB -1.666 36.002 38.000 -0.553 0.000 1.060 99 I HN 0.405 nan 8.210 nan 0.000 0.418 100 N N 1.125 119.650 118.700 -0.292 0.000 2.120 100 N HA -0.256 4.485 4.740 0.002 0.000 0.188 100 N C 1.886 177.280 175.510 -0.192 0.000 1.024 100 N CA 1.613 54.550 53.050 -0.188 0.000 0.852 100 N CB -0.097 38.303 38.487 -0.145 0.000 1.003 100 N HN 0.364 nan 8.380 nan 0.000 0.424 101 E N -0.048 120.008 120.200 -0.240 0.000 2.085 101 E HA -0.179 4.172 4.350 0.002 0.000 0.194 101 E C 1.563 178.026 176.600 -0.230 0.000 0.994 101 E CA 1.626 57.900 56.400 -0.210 0.000 0.801 101 E CB -0.216 29.365 29.700 -0.199 0.000 0.743 101 E HN 0.727 nan 8.360 nan 0.000 0.453 102 I N -2.086 118.274 120.570 -0.350 0.000 3.812 102 I HA 0.164 4.335 4.170 0.002 0.000 0.320 102 I C 2.038 178.104 176.117 -0.086 0.000 1.276 102 I CA -0.191 60.959 61.300 -0.249 0.000 1.164 102 I CB 0.040 37.797 38.000 -0.405 0.000 1.009 102 I HN -0.051 nan 8.210 nan 0.000 0.431 103 R N 2.208 122.644 120.500 -0.107 0.000 2.119 103 R HA -0.136 4.205 4.340 0.002 0.000 0.246 103 R C -0.539 175.750 176.300 -0.018 0.000 1.146 103 R CA 2.333 58.402 56.100 -0.051 0.000 0.962 103 R CB -1.316 28.948 30.300 -0.060 0.000 0.863 103 R HN 0.330 nan 8.270 nan 0.000 0.442 104 P HA -0.177 nan 4.420 nan 0.000 0.216 104 P C 0.691 178.007 177.300 0.026 0.000 1.150 104 P CA 1.172 64.269 63.100 -0.005 0.000 0.837 104 P CB -0.237 31.461 31.700 -0.002 0.000 0.786 105 Y N 0.439 120.718 120.300 -0.035 0.000 2.163 105 Y HA -0.151 4.400 4.550 0.002 0.000 0.288 105 Y C 2.022 177.943 175.900 0.035 0.000 1.136 105 Y CA 1.463 59.570 58.100 0.012 0.000 1.147 105 Y CB -1.025 37.450 38.460 0.025 0.000 0.987 105 Y HN -0.231 nan 8.280 nan 0.000 0.509 106 L N -0.062 121.184 121.223 0.038 0.000 2.046 106 L HA -0.211 4.130 4.340 0.002 0.000 0.208 106 L C 2.596 179.385 176.870 -0.134 0.000 1.077 106 L CA 1.544 56.373 54.840 -0.017 0.000 0.747 106 L CB -0.568 41.558 42.059 0.111 0.000 0.896 106 L HN 0.129 nan 8.230 nan 0.000 0.432 107 R N -0.507 119.916 120.500 -0.128 0.000 2.081 107 R HA -0.122 4.219 4.340 0.002 0.000 0.235 107 R C 2.285 178.460 176.300 -0.208 0.000 1.131 107 R CA 1.206 57.196 56.100 -0.182 0.000 0.960 107 R CB -0.501 29.713 30.300 -0.143 0.000 0.856 107 R HN 0.167 nan 8.270 nan 0.000 0.436 108 V N 0.375 120.176 119.914 -0.187 0.000 2.261 108 V HA -0.227 3.895 4.120 0.002 0.000 0.246 108 V C 2.317 178.296 176.094 -0.191 0.000 1.047 108 V CA 1.716 63.912 62.300 -0.173 0.000 1.015 108 V CB -0.341 31.399 31.823 -0.139 0.000 0.642 108 V HN 0.129 nan 8.190 nan 0.000 0.446 109 V N 0.418 120.161 119.914 -0.285 0.000 2.392 109 V HA -0.267 3.855 4.120 0.002 0.000 0.249 109 V C 2.622 178.663 176.094 -0.089 0.000 1.059 109 V CA 1.997 64.180 62.300 -0.194 0.000 1.051 109 V CB -1.145 30.519 31.823 -0.264 0.000 0.658 109 V HN 0.576 nan 8.190 nan 0.000 0.455 110 A N -0.695 122.015 122.820 -0.183 0.000 2.121 110 A HA 0.232 4.554 4.320 0.002 0.000 0.218 110 A C 2.132 179.607 177.584 -0.181 0.000 1.154 110 A CA 1.428 53.247 52.037 -0.362 0.000 0.679 110 A CB -0.634 17.902 19.000 -0.772 0.000 0.795 110 A HN 1.283 nan 8.150 nan 0.000 0.458 111 G N -2.457 106.259 108.800 -0.140 0.000 2.176 111 G HA2 -0.276 3.686 3.960 0.002 0.000 0.253 111 G HA3 -0.276 3.686 3.960 0.002 0.000 0.253 111 G C 0.936 175.723 174.900 -0.189 0.000 0.979 111 G CA 0.560 45.612 45.100 -0.081 0.000 0.641 111 G HN 0.626 nan 8.290 nan 0.000 0.530 112 V N 0.171 119.879 119.914 -0.343 0.000 2.379 112 V HA 0.102 4.223 4.120 0.002 0.000 0.245 112 V C 1.231 177.170 176.094 -0.258 0.000 1.044 112 V CA 2.176 64.209 62.300 -0.445 0.000 1.036 112 V CB -0.153 31.345 31.823 -0.541 0.000 0.664 112 V HN 0.453 nan 8.190 nan 0.000 0.453 113 D N -1.138 119.148 120.400 -0.191 0.000 2.350 113 D HA 0.428 5.069 4.640 0.002 0.000 0.238 113 D C -0.314 175.929 176.300 -0.094 0.000 0.989 113 D CA -0.429 53.496 54.000 -0.126 0.000 0.921 113 D CB 1.151 41.887 40.800 -0.106 0.000 1.297 113 D HN 0.256 nan 8.370 nan 0.000 0.490 114 Q N 0.053 119.814 119.800 -0.066 0.000 2.293 114 Q HA 0.604 4.945 4.340 0.002 0.000 0.251 114 Q C 0.215 176.194 176.000 -0.035 0.000 0.930 114 Q CA -0.326 55.450 55.803 -0.044 0.000 0.893 114 Q CB 1.492 30.211 28.738 -0.031 0.000 1.215 114 Q HN 0.615 nan 8.270 nan 0.000 0.425 115 G N 1.241 110.027 108.800 -0.023 0.000 2.313 115 G HA2 0.063 4.025 3.960 0.002 0.000 0.296 115 G HA3 0.063 4.025 3.960 0.002 0.000 0.296 115 G C -2.025 172.882 174.900 0.011 0.000 1.356 115 G CA -0.804 44.292 45.100 -0.008 0.000 0.833 115 G HN 0.521 nan 8.290 nan 0.000 0.552 116 D N 0.467 120.887 120.400 0.033 0.000 2.454 116 D HA 0.504 5.145 4.640 0.002 0.000 0.225 116 D C -1.317 175.047 176.300 0.106 0.000 1.081 116 D CA -2.086 51.953 54.000 0.064 0.000 0.864 116 D CB 2.001 42.836 40.800 0.059 0.000 1.040 116 D HN -0.055 nan 8.370 nan 0.000 0.517 117 P HA -0.175 nan 4.420 nan 0.000 0.216 117 P C 1.132 178.623 177.300 0.318 0.000 1.153 117 P CA 1.129 64.378 63.100 0.249 0.000 0.858 117 P CB 0.410 32.288 31.700 0.297 0.000 0.789 118 E N 0.480 120.831 120.200 0.251 0.000 2.058 118 E HA -0.252 4.099 4.350 0.002 0.000 0.194 118 E C 2.061 178.666 176.600 0.009 0.000 0.997 118 E CA 1.739 58.138 56.400 -0.002 0.000 0.801 118 E CB -0.552 29.244 29.700 0.160 0.000 0.746 118 E HN 0.045 nan 8.360 nan 0.000 0.450 119 K N -0.532 119.908 120.400 0.067 0.000 2.026 119 K HA -0.126 4.195 4.320 0.002 0.000 0.208 119 K C 1.973 178.597 176.600 0.041 0.000 1.048 119 K CA 1.251 57.565 56.287 0.044 0.000 0.929 119 K CB -0.124 32.402 32.500 0.043 0.000 0.713 119 K HN 0.162 nan 8.250 nan 0.000 0.439 120 L N 0.734 122.021 121.223 0.106 0.000 2.093 120 L HA -0.121 4.221 4.340 0.002 0.000 0.208 120 L C 2.132 179.037 176.870 0.059 0.000 1.085 120 L CA 1.422 56.343 54.840 0.134 0.000 0.755 120 L CB -1.156 41.073 42.059 0.283 0.000 0.904 120 L HN 0.241 nan 8.230 nan 0.000 0.435 121 F N 0.779 120.654 119.950 -0.126 0.000 2.102 121 F HA -0.229 4.300 4.527 0.002 0.000 0.298 121 F C 2.452 178.049 175.800 -0.338 0.000 1.105 121 F CA 1.724 59.445 58.000 -0.466 0.000 1.239 121 F CB -0.100 38.395 39.000 -0.842 0.000 0.991 121 F HN -0.038 nan 8.300 nan 0.000 0.474 122 K N 0.008 120.265 120.400 -0.239 0.000 2.057 122 K HA -0.145 4.176 4.320 0.002 0.000 0.206 122 K C 1.993 178.454 176.600 -0.233 0.000 1.050 122 K CA 1.909 58.047 56.287 -0.249 0.000 0.935 122 K CB -0.208 32.256 32.500 -0.059 0.000 0.715 122 K HN 0.428 nan 8.250 nan 0.000 0.439 123 E N -0.100 120.008 120.200 -0.153 0.000 2.250 123 E HA -0.083 4.268 4.350 0.002 0.000 0.192 123 E C 1.583 178.105 176.600 -0.131 0.000 0.986 123 E CA 0.459 56.792 56.400 -0.111 0.000 0.849 123 E CB 0.299 29.965 29.700 -0.057 0.000 0.797 123 E HN 0.061 nan 8.360 nan 0.000 0.482 124 L N 0.016 121.142 121.223 -0.162 0.000 2.541 124 L HA 0.171 4.513 4.340 0.002 0.000 0.187 124 L C 1.848 178.573 176.870 -0.242 0.000 1.098 124 L CA 0.854 55.600 54.840 -0.156 0.000 0.846 124 L CB -0.395 41.610 42.059 -0.089 0.000 1.151 124 L HN 0.045 nan 8.230 nan 0.000 0.492 125 L N -0.916 120.081 121.223 -0.376 0.000 2.027 125 L HA -0.146 4.196 4.340 0.002 0.000 0.206 125 L C 2.388 178.986 176.870 -0.454 0.000 1.074 125 L CA 1.340 55.910 54.840 -0.449 0.000 0.745 125 L CB -0.179 41.489 42.059 -0.651 0.000 0.898 125 L HN 0.290 nan 8.230 nan 0.000 0.433 126 L N -0.155 120.685 121.223 -0.638 0.000 1.989 126 L HA -0.187 4.154 4.340 0.002 0.000 0.211 126 L C -0.251 176.453 176.870 -0.277 0.000 1.071 126 L CA 1.573 56.110 54.840 -0.505 0.000 0.749 126 L CB -1.907 39.851 42.059 -0.502 0.000 0.890 126 L HN 0.285 nan 8.230 nan 0.000 0.431 127 P HA -0.108 nan 4.420 nan 0.000 0.219 127 P C 1.366 178.610 177.300 -0.093 0.000 1.150 127 P CA 1.530 64.556 63.100 -0.123 0.000 0.814 127 P CB 0.005 31.644 31.700 -0.102 0.000 0.787 128 A N 0.871 123.637 122.820 -0.090 0.000 1.930 128 A HA -0.198 4.123 4.320 0.002 0.000 0.217 128 A C 2.234 179.859 177.584 0.068 0.000 1.175 128 A CA 1.938 53.987 52.037 0.020 0.000 0.627 128 A CB -0.940 18.056 19.000 -0.006 0.000 0.815 128 A HN 0.174 nan 8.150 nan 0.000 0.443 129 R N 0.343 120.774 120.500 -0.115 0.000 2.153 129 R HA 0.015 4.356 4.340 0.002 0.000 0.218 129 R C 1.584 177.456 176.300 -0.713 0.000 1.072 129 R CA 1.632 57.364 56.100 -0.614 0.000 0.990 129 R CB -0.728 28.936 30.300 -1.060 0.000 0.889 129 R HN 0.441 nan 8.270 nan 0.000 0.452 130 E N 1.456 121.460 120.200 -0.327 0.000 2.058 130 E HA -0.187 4.165 4.350 0.002 0.000 0.194 130 E C 1.354 177.899 176.600 -0.091 0.000 0.997 130 E CA 1.858 58.212 56.400 -0.076 0.000 0.801 130 E CB 0.016 29.743 29.700 0.045 0.000 0.746 130 E HN 0.520 nan 8.360 nan 0.000 0.450 131 K N -0.700 119.641 120.400 -0.099 0.000 2.001 131 K HA -0.086 4.235 4.320 0.002 0.000 0.208 131 K C 2.198 178.712 176.600 -0.142 0.000 1.048 131 K CA 1.398 57.611 56.287 -0.123 0.000 0.932 131 K CB -0.424 32.100 32.500 0.040 0.000 0.715 131 K HN 0.187 nan 8.250 nan 0.000 0.437 132 F N 0.712 120.559 119.950 -0.172 0.000 2.075 132 F HA -0.225 4.303 4.527 0.002 0.000 0.297 132 F C 1.805 177.587 175.800 -0.031 0.000 1.113 132 F CA 1.168 59.119 58.000 -0.082 0.000 1.218 132 F CB -0.008 38.767 39.000 -0.376 0.000 0.984 132 F HN -0.093 nan 8.300 nan 0.000 0.472 133 F N 1.280 120.798 119.950 -0.720 0.000 2.269 133 F HA -0.023 4.505 4.527 0.002 0.000 0.301 133 F C 2.596 178.085 175.800 -0.519 0.000 1.082 133 F CA 0.769 58.232 58.000 -0.896 0.000 1.360 133 F CB -1.865 36.228 39.000 -1.512 0.000 1.041 133 F HN 0.087 nan 8.300 nan 0.000 0.512 134 G N -0.699 107.992 108.800 -0.181 0.000 2.418 134 G HA2 -0.243 3.719 3.960 0.002 0.000 0.217 134 G HA3 -0.243 3.719 3.960 0.002 0.000 0.217 134 G C 1.731 176.545 174.900 -0.143 0.000 1.158 134 G CA 0.453 45.504 45.100 -0.082 0.000 0.771 134 G HN 0.330 nan 8.290 nan 0.000 0.545 135 F N 0.204 120.169 119.950 0.025 0.000 2.186 135 F HA 0.007 4.536 4.527 0.003 0.000 0.299 135 F C 2.906 178.753 175.800 0.077 0.000 1.090 135 F CA 0.500 58.550 58.000 0.083 0.000 1.307 135 F CB -0.116 38.952 39.000 0.113 0.000 1.019 135 F HN -0.014 nan 8.300 nan 0.000 0.489 136 M N 0.477 120.061 119.600 -0.027 0.000 2.117 136 M HA -0.190 4.292 4.480 0.002 0.000 0.262 136 M C 2.146 178.435 176.300 -0.018 0.000 1.065 136 M CA 1.477 56.686 55.300 -0.152 0.000 1.114 136 M CB -1.196 31.089 32.600 -0.524 0.000 1.361 136 M HN 0.104 nan 8.290 nan 0.000 0.408 137 K N 0.710 121.107 120.400 -0.003 0.000 2.074 137 K HA -0.203 4.119 4.320 0.002 0.000 0.209 137 K C 1.954 178.601 176.600 0.078 0.000 1.048 137 K CA 1.590 57.908 56.287 0.053 0.000 0.926 137 K CB 0.058 32.630 32.500 0.119 0.000 0.713 137 K HN 0.270 nan 8.250 nan 0.000 0.444 138 K N -0.455 120.019 120.400 0.124 0.000 2.057 138 K HA -0.145 4.176 4.320 0.002 0.000 0.207 138 K C 2.040 178.649 176.600 0.016 0.000 1.049 138 K CA 1.719 58.056 56.287 0.083 0.000 0.931 138 K CB -0.224 32.356 32.500 0.134 0.000 0.714 138 K HN 0.084 nan 8.250 nan 0.000 0.440 139 F N 1.206 121.167 119.950 0.018 0.000 2.146 139 F HA -0.113 4.415 4.527 0.002 0.000 0.298 139 F C 2.018 177.816 175.800 -0.003 0.000 1.096 139 F CA 1.074 59.078 58.000 0.007 0.000 1.275 139 F CB -0.318 38.675 39.000 -0.011 0.000 1.008 139 F HN -0.082 nan 8.300 nan 0.000 0.480 140 L N -0.268 121.035 121.223 0.134 0.000 2.083 140 L HA -0.215 4.126 4.340 0.002 0.000 0.209 140 L C 2.254 179.143 176.870 0.033 0.000 1.083 140 L CA 1.446 56.323 54.840 0.061 0.000 0.752 140 L CB -0.715 41.353 42.059 0.015 0.000 0.899 140 L HN 0.197 nan 8.230 nan 0.000 0.433 141 E N 0.256 120.467 120.200 0.018 0.000 2.077 141 E HA -0.284 4.067 4.350 0.002 0.000 0.193 141 E C 2.065 178.656 176.600 -0.014 0.000 0.989 141 E CA 1.282 57.681 56.400 -0.002 0.000 0.800 141 E CB -0.099 29.596 29.700 -0.008 0.000 0.746 141 E HN 0.326 nan 8.360 nan 0.000 0.452 142 K N 1.373 121.750 120.400 -0.038 0.000 2.057 142 K HA -0.132 4.190 4.320 0.002 0.000 0.206 142 K C 2.318 178.916 176.600 -0.005 0.000 1.050 142 K CA 1.644 57.899 56.287 -0.053 0.000 0.935 142 K CB -0.106 32.306 32.500 -0.145 0.000 0.715 142 K HN 0.108 nan 8.250 nan 0.000 0.439 143 S N 0.221 115.940 115.700 0.031 0.000 2.387 143 S HA -0.099 4.373 4.470 0.002 0.000 0.226 143 S C 0.663 175.291 174.600 0.048 0.000 1.026 143 S CA 1.047 59.285 58.200 0.064 0.000 0.972 143 S CB -0.314 62.953 63.200 0.113 0.000 0.814 143 S HN 0.402 nan 8.310 nan 0.000 0.477 144 K N 0.558 120.976 120.400 0.029 0.000 3.048 144 K HA -0.168 4.153 4.320 0.002 0.000 0.274 144 K C 1.024 177.633 176.600 0.014 0.000 1.098 144 K CA 0.892 57.187 56.287 0.015 0.000 0.807 144 K CB -2.309 30.197 32.500 0.010 0.000 1.217 144 K HN 0.738 nan 8.250 nan 0.000 0.477 145 S N -2.278 113.439 115.700 0.028 0.000 2.520 145 S HA 0.320 4.791 4.470 0.002 0.000 0.219 145 S C 1.443 175.977 174.600 -0.110 0.000 1.028 145 S CA 0.642 58.856 58.200 0.023 0.000 0.921 145 S CB 1.194 64.477 63.200 0.137 0.000 0.844 145 S HN 0.824 nan 8.310 nan 0.000 0.495 146 G N 0.049 108.782 108.800 -0.111 0.000 2.213 146 G HA2 -0.214 3.747 3.960 0.002 0.000 0.236 146 G HA3 -0.214 3.747 3.960 0.002 0.000 0.236 146 G C -0.107 174.647 174.900 -0.243 0.000 0.991 146 G CA 0.159 45.120 45.100 -0.230 0.000 0.629 146 G HN 0.581 nan 8.290 nan 0.000 0.517 147 Y N -0.492 119.880 120.300 0.120 0.000 2.534 147 Y HA 0.671 5.223 4.550 0.003 0.000 0.329 147 Y C 1.776 177.748 175.900 0.120 0.000 1.154 147 Y CA -0.988 57.209 58.100 0.161 0.000 1.192 147 Y CB 1.133 39.654 38.460 0.101 0.000 1.275 147 Y HN -0.063 nan 8.280 nan 0.000 0.491 148 L N 0.573 121.959 121.223 0.271 0.000 2.093 148 L HA -0.007 4.334 4.340 0.002 0.000 0.208 148 L C -0.280 176.709 176.870 0.199 0.000 1.085 148 L CA 0.842 55.757 54.840 0.125 0.000 0.755 148 L CB -0.164 41.877 42.059 -0.031 0.000 0.904 148 L HN 0.313 nan 8.230 nan 0.000 0.435 149 V N -0.595 119.421 119.914 0.170 0.000 2.623 149 V HA 0.730 4.852 4.120 0.002 0.000 0.304 149 V C 0.325 176.501 176.094 0.138 0.000 1.054 149 V CA -0.451 61.948 62.300 0.165 0.000 0.882 149 V CB 0.894 32.782 31.823 0.109 0.000 1.002 149 V HN 0.457 nan 8.190 nan 0.000 0.424 150 G N 4.367 113.249 108.800 0.138 0.000 2.645 150 G HA2 -0.173 3.789 3.960 0.002 0.000 0.239 150 G HA3 -0.173 3.789 3.960 0.002 0.000 0.239 150 G C -0.070 174.923 174.900 0.155 0.000 1.331 150 G CA 0.372 45.542 45.100 0.116 0.000 0.890 150 G HN 0.668 nan 8.290 nan 0.000 0.572 151 D N 0.156 120.634 120.400 0.130 0.000 2.369 151 D HA 0.322 4.963 4.640 0.002 0.000 0.211 151 D C 1.308 177.729 176.300 0.202 0.000 1.077 151 D CA 1.195 55.304 54.000 0.181 0.000 0.842 151 D CB 0.491 41.359 40.800 0.114 0.000 0.947 151 D HN 0.837 nan 8.370 nan 0.000 0.509 152 S N -1.076 114.624 115.700 0.001 0.000 2.632 152 S HA 0.450 4.922 4.470 0.002 0.000 0.289 152 S C -0.339 173.854 174.600 -0.679 0.000 1.115 152 S CA -0.873 57.149 58.200 -0.297 0.000 0.889 152 S CB 2.407 65.539 63.200 -0.113 0.000 1.116 152 S HN -0.143 nan 8.310 nan 0.000 0.486 153 V N 2.642 122.015 119.914 -0.902 0.000 2.673 153 V HA 0.499 4.620 4.120 0.002 0.000 0.303 153 V C 0.420 176.415 176.094 -0.166 0.000 1.046 153 V CA 1.188 63.085 62.300 -0.671 0.000 1.126 153 V CB 0.480 32.041 31.823 -0.436 0.000 0.934 153 V HN 1.300 nan 8.190 nan 0.000 0.487 154 T N 3.262 117.750 114.554 -0.111 0.000 2.888 154 T HA 0.409 4.761 4.350 0.002 0.000 0.288 154 T C 0.588 175.268 174.700 -0.033 0.000 1.063 154 T CA 0.065 62.162 62.100 -0.006 0.000 1.010 154 T CB 1.186 70.005 68.868 -0.082 0.000 1.214 154 T HN 0.727 nan 8.240 nan 0.000 0.533 155 Y N 0.223 120.521 120.300 -0.004 0.000 2.403 155 Y HA 0.243 4.794 4.550 0.002 0.000 0.291 155 Y C 2.386 178.252 175.900 -0.057 0.000 1.143 155 Y CA 0.758 58.821 58.100 -0.062 0.000 1.257 155 Y CB -1.168 37.255 38.460 -0.062 0.000 0.984 155 Y HN 0.698 nan 8.280 nan 0.000 0.550 156 A N 1.169 123.654 122.820 -0.559 0.000 1.898 156 A HA -0.176 4.145 4.320 0.002 0.000 0.216 156 A C 1.947 179.447 177.584 -0.139 0.000 1.181 156 A CA 1.725 53.545 52.037 -0.362 0.000 0.620 156 A CB -0.790 17.983 19.000 -0.380 0.000 0.819 156 A HN 0.565 nan 8.150 nan 0.000 0.442 157 D N 0.263 120.644 120.400 -0.031 0.000 2.123 157 D HA -0.152 4.490 4.640 0.002 0.000 0.196 157 D C 1.970 178.333 176.300 0.105 0.000 0.992 157 D CA 1.343 55.449 54.000 0.177 0.000 0.833 157 D CB -0.286 40.633 40.800 0.199 0.000 0.954 157 D HN 0.472 nan 8.370 nan 0.000 0.455 158 L N 0.489 121.707 121.223 -0.009 0.000 2.056 158 L HA -0.163 4.179 4.340 0.002 0.000 0.207 158 L C 2.872 179.722 176.870 -0.033 0.000 1.078 158 L CA 0.742 55.564 54.840 -0.030 0.000 0.749 158 L CB -0.505 41.508 42.059 -0.076 0.000 0.901 158 L HN 0.119 nan 8.230 nan 0.000 0.433 159 C N -0.337 118.889 119.300 -0.123 0.000 2.413 159 C HA -0.194 4.268 4.460 0.002 0.000 0.277 159 C C 2.753 177.575 174.990 -0.282 0.000 1.228 159 C CA 0.703 59.521 59.018 -0.333 0.000 1.731 159 C CB -0.756 26.557 27.740 -0.712 0.000 2.042 159 C HN 0.457 nan 8.230 nan 0.000 0.468 160 L N 1.667 122.794 121.223 -0.160 0.000 2.005 160 L HA 0.002 4.343 4.340 0.002 0.000 0.207 160 L C 2.625 179.654 176.870 0.265 0.000 1.072 160 L CA 2.366 57.272 54.840 0.110 0.000 0.744 160 L CB -1.013 41.076 42.059 0.051 0.000 0.895 160 L HN 0.273 nan 8.230 nan 0.000 0.433 161 A N -0.747 122.226 122.820 0.254 0.000 1.908 161 A HA -0.273 4.048 4.320 0.002 0.000 0.218 161 A C 2.246 179.944 177.584 0.190 0.000 1.181 161 A CA 1.889 54.049 52.037 0.206 0.000 0.627 161 A CB -0.781 18.251 19.000 0.052 0.000 0.818 161 A HN 0.567 nan 8.150 nan 0.000 0.445 162 E N -0.355 119.947 120.200 0.168 0.000 2.051 162 E HA -0.229 4.122 4.350 0.002 0.000 0.192 162 E C 1.940 178.694 176.600 0.257 0.000 0.991 162 E CA 1.818 58.326 56.400 0.181 0.000 0.799 162 E CB -0.624 29.166 29.700 0.150 0.000 0.748 162 E HN 0.763 nan 8.360 nan 0.000 0.449 163 H N -0.320 118.918 119.070 0.280 0.000 2.267 163 H HA -0.131 4.427 4.556 0.003 0.000 0.297 163 H C 1.985 177.524 175.328 0.352 0.000 1.080 163 H CA 2.796 59.080 56.048 0.393 0.000 1.278 163 H CB -0.365 29.778 29.762 0.634 0.000 1.365 163 H HN 0.425 nan 8.280 nan 0.000 0.489 164 T N -0.834 113.845 114.554 0.209 0.000 2.746 164 T HA -0.171 4.180 4.350 0.002 0.000 0.267 164 T C 2.458 177.196 174.700 0.063 0.000 1.039 164 T CA 2.081 64.231 62.100 0.082 0.000 1.142 164 T CB -0.852 68.162 68.868 0.243 0.000 0.866 164 T HN 0.475 nan 8.240 nan 0.000 0.444 165 S N 1.607 117.427 115.700 0.200 0.000 2.383 165 S HA 0.089 4.561 4.470 0.002 0.000 0.227 165 S C 2.423 177.088 174.600 0.109 0.000 1.026 165 S CA 0.996 59.316 58.200 0.198 0.000 0.981 165 S CB -1.444 61.858 63.200 0.170 0.000 0.818 165 S HN 0.693 nan 8.310 nan 0.000 0.472 166 G N 2.506 111.360 108.800 0.090 0.000 2.421 166 G HA2 -0.075 3.887 3.960 0.002 0.000 0.216 166 G HA3 -0.075 3.887 3.960 0.002 0.000 0.216 166 G C 1.411 176.352 174.900 0.068 0.000 1.171 166 G CA 1.052 46.203 45.100 0.085 0.000 0.775 166 G HN 0.484 nan 8.290 nan 0.000 0.543 167 I N 1.962 122.549 120.570 0.027 0.000 2.226 167 I HA -0.105 4.066 4.170 0.002 0.000 0.245 167 I C 3.222 179.363 176.117 0.039 0.000 1.100 167 I CA 1.178 62.528 61.300 0.084 0.000 1.374 167 I CB -1.398 36.632 38.000 0.051 0.000 1.057 167 I HN 0.257 nan 8.210 nan 0.000 0.413 168 A N 0.948 123.765 122.820 -0.006 0.000 2.070 168 A HA -0.039 4.282 4.320 0.002 0.000 0.220 168 A C 2.565 180.160 177.584 0.018 0.000 1.159 168 A CA 1.536 53.579 52.037 0.011 0.000 0.656 168 A CB -0.591 18.465 19.000 0.092 0.000 0.800 168 A HN 0.413 nan 8.150 nan 0.000 0.453 169 A N -0.352 122.472 122.820 0.007 0.000 1.940 169 A HA -0.190 4.131 4.320 0.002 0.000 0.219 169 A C 2.121 179.632 177.584 -0.122 0.000 1.176 169 A CA 2.062 54.081 52.037 -0.030 0.000 0.631 169 A CB -0.295 18.695 19.000 -0.016 0.000 0.814 169 A HN 0.556 nan 8.150 nan 0.000 0.446 170 K N -2.332 117.939 120.400 -0.215 0.000 2.190 170 K HA 0.187 4.508 4.320 0.002 0.000 0.202 170 K C -0.741 175.401 176.600 -0.762 0.000 1.045 170 K CA 0.297 56.268 56.287 -0.526 0.000 0.976 170 K CB 0.226 32.350 32.500 -0.627 0.000 0.849 170 K HN 0.362 nan 8.250 nan 0.000 0.468 171 F N 1.910 121.723 119.950 -0.228 0.000 2.564 171 F HA 0.309 4.837 4.527 0.002 0.000 0.361 171 F C -1.921 173.743 175.800 -0.225 0.000 1.161 171 F CA -2.047 55.688 58.000 -0.442 0.000 1.198 171 F CB 1.741 39.963 39.000 -1.297 0.000 1.424 171 F HN 0.023 nan 8.300 nan 0.000 0.517 172 P HA -0.177 nan 4.420 nan 0.000 0.223 172 P C 1.420 178.841 177.300 0.202 0.000 1.144 172 P CA 1.192 64.368 63.100 0.128 0.000 0.783 172 P CB 0.069 31.840 31.700 0.119 0.000 0.771 173 S N -1.009 114.821 115.700 0.217 0.000 2.603 173 S HA -0.053 4.418 4.470 0.002 0.000 0.229 173 S C 1.891 176.706 174.600 0.359 0.000 0.972 173 S CA -0.125 58.245 58.200 0.284 0.000 0.935 173 S CB -1.462 61.910 63.200 0.285 0.000 0.769 173 S HN 0.089 nan 8.310 nan 0.000 0.536 174 I N 0.297 121.081 120.570 0.357 0.000 2.315 174 I HA -0.226 3.945 4.170 0.002 0.000 0.251 174 I C 1.448 177.735 176.117 0.284 0.000 1.125 174 I CA 1.523 62.992 61.300 0.283 0.000 1.392 174 I CB -0.087 38.012 38.000 0.165 0.000 1.065 174 I HN 0.360 nan 8.210 nan 0.000 0.424 175 Y N 0.479 121.009 120.300 0.384 0.000 2.546 175 Y HA 0.000 4.552 4.550 0.002 0.000 0.287 175 Y C 0.442 176.551 175.900 0.349 0.000 1.158 175 Y CA -0.773 57.554 58.100 0.377 0.000 1.307 175 Y CB -0.174 38.429 38.460 0.238 0.000 1.036 175 Y HN 0.101 nan 8.280 nan 0.000 0.532 176 D N 0.431 121.076 120.400 0.408 0.000 2.531 176 D HA 0.127 4.769 4.640 0.002 0.000 0.239 176 D C 1.263 177.687 176.300 0.207 0.000 1.144 176 D CA 1.666 55.820 54.000 0.256 0.000 0.869 176 D CB 0.673 41.589 40.800 0.192 0.000 1.160 176 D HN 0.495 nan 8.370 nan 0.000 0.484 177 G N 1.882 110.693 108.800 0.018 0.000 2.176 177 G HA2 -0.294 3.668 3.960 0.002 0.000 0.253 177 G HA3 -0.294 3.668 3.960 0.002 0.000 0.253 177 G C 0.377 174.913 174.900 -0.606 0.000 0.979 177 G CA -0.262 44.648 45.100 -0.317 0.000 0.641 177 G HN 0.442 nan 8.290 nan 0.000 0.530 178 F N 0.696 120.740 119.950 0.156 0.000 2.593 178 F HA 0.344 4.872 4.527 0.002 0.000 0.336 178 F C -1.088 174.773 175.800 0.101 0.000 1.491 178 F CA -1.119 56.975 58.000 0.156 0.000 1.114 178 F CB 1.571 40.756 39.000 0.309 0.000 1.468 178 F HN -0.049 nan 8.300 nan 0.000 0.579 179 P HA -0.140 nan 4.420 nan 0.000 0.220 179 P C 0.933 178.233 177.300 0.000 0.000 1.148 179 P CA 1.393 64.517 63.100 0.041 0.000 0.803 179 P CB 0.428 32.132 31.700 0.006 0.000 0.782 180 E N -0.135 120.086 120.200 0.035 0.000 2.118 180 E HA -0.134 4.218 4.350 0.002 0.000 0.195 180 E C 2.083 178.673 176.600 -0.016 0.000 0.992 180 E CA 1.029 57.434 56.400 0.008 0.000 0.804 180 E CB -0.645 29.073 29.700 0.029 0.000 0.741 180 E HN 0.231 nan 8.360 nan 0.000 0.458 181 I N 0.725 121.285 120.570 -0.016 0.000 2.333 181 I HA -0.147 4.025 4.170 0.002 0.000 0.246 181 I C 2.218 178.287 176.117 -0.080 0.000 1.106 181 I CA 1.082 62.317 61.300 -0.108 0.000 1.411 181 I CB -0.871 36.886 38.000 -0.405 0.000 1.082 181 I HN 0.084 nan 8.210 nan 0.000 0.420 182 K N 1.387 121.599 120.400 -0.313 0.000 2.032 182 K HA -0.164 4.157 4.320 0.002 0.000 0.209 182 K C 2.241 178.637 176.600 -0.340 0.000 1.048 182 K CA 1.703 57.511 56.287 -0.798 0.000 0.927 182 K CB -0.021 31.931 32.500 -0.914 0.000 0.712 182 K HN 0.245 nan 8.250 nan 0.000 0.441 183 A N 0.356 123.066 122.820 -0.183 0.000 1.908 183 A HA -0.252 4.069 4.320 0.002 0.000 0.218 183 A C 1.949 179.478 177.584 -0.090 0.000 1.181 183 A CA 2.099 54.065 52.037 -0.118 0.000 0.627 183 A CB -0.962 17.991 19.000 -0.079 0.000 0.818 183 A HN 0.644 nan 8.150 nan 0.000 0.445 184 H N -0.153 118.833 119.070 -0.140 0.000 2.321 184 H HA 0.017 4.574 4.556 0.002 0.000 0.300 184 H C 2.156 177.444 175.328 -0.068 0.000 1.087 184 H CA 2.142 58.124 56.048 -0.111 0.000 1.319 184 H CB -0.277 29.426 29.762 -0.098 0.000 1.379 184 H HN 0.382 nan 8.280 nan 0.000 0.501 185 A N 0.661 123.463 122.820 -0.030 0.000 1.908 185 A HA -0.196 4.125 4.320 0.002 0.000 0.218 185 A C 2.238 179.766 177.584 -0.092 0.000 1.181 185 A CA 1.935 53.955 52.037 -0.027 0.000 0.627 185 A CB -0.452 18.620 19.000 0.121 0.000 0.818 185 A HN 0.714 nan 8.150 nan 0.000 0.445 186 E N -0.721 119.412 120.200 -0.112 0.000 2.158 186 E HA -0.129 4.223 4.350 0.002 0.000 0.191 186 E C 2.048 178.589 176.600 -0.098 0.000 0.982 186 E CA 0.938 57.283 56.400 -0.091 0.000 0.823 186 E CB -0.087 29.556 29.700 -0.095 0.000 0.766 186 E HN 0.670 nan 8.360 nan 0.000 0.468 187 K N 1.148 121.462 120.400 -0.142 0.000 2.002 187 K HA -0.159 4.163 4.320 0.002 0.000 0.209 187 K C 2.119 178.659 176.600 -0.100 0.000 1.048 187 K CA 1.348 57.546 56.287 -0.149 0.000 0.930 187 K CB -0.055 32.298 32.500 -0.245 0.000 0.714 187 K HN -0.061 nan 8.250 nan 0.000 0.438 188 V N 1.433 121.255 119.914 -0.152 0.000 2.287 188 V HA -0.251 3.870 4.120 0.002 0.000 0.248 188 V C 2.307 178.382 176.094 -0.033 0.000 1.053 188 V CA 2.087 64.346 62.300 -0.067 0.000 1.027 188 V CB -0.535 31.177 31.823 -0.185 0.000 0.646 188 V HN 0.357 nan 8.190 nan 0.000 0.447 189 R N 0.679 121.155 120.500 -0.041 0.000 2.280 189 R HA -0.054 4.287 4.340 0.002 0.000 0.207 189 R C 2.209 178.508 176.300 -0.002 0.000 1.043 189 R CA 1.151 57.247 56.100 -0.007 0.000 1.006 189 R CB -0.271 30.030 30.300 0.002 0.000 0.885 189 R HN 0.707 nan 8.270 nan 0.000 0.467 190 S N -0.067 115.626 115.700 -0.011 0.000 2.548 190 S HA 0.127 4.599 4.470 0.002 0.000 0.215 190 S C 0.784 175.390 174.600 0.010 0.000 0.976 190 S CA -0.331 57.867 58.200 -0.004 0.000 0.908 190 S CB -0.052 63.139 63.200 -0.015 0.000 0.781 190 S HN 0.085 nan 8.310 nan 0.000 0.519 191 I N 3.213 123.793 120.570 0.018 0.000 2.741 191 I HA 0.077 4.248 4.170 0.002 0.000 0.288 191 I C -1.373 174.756 176.117 0.020 0.000 1.192 191 I CA -1.548 59.767 61.300 0.025 0.000 1.426 191 I CB 0.650 38.661 38.000 0.019 0.000 1.367 191 I HN 0.066 nan 8.210 nan 0.000 0.563 192 P HA -0.276 nan 4.420 nan 0.000 0.215 192 P C 1.374 178.693 177.300 0.031 0.000 1.163 192 P CA 1.745 64.859 63.100 0.024 0.000 0.894 192 P CB 0.187 31.901 31.700 0.022 0.000 0.791 193 A N -1.312 121.523 122.820 0.026 0.000 1.972 193 A HA -0.162 4.159 4.320 0.002 0.000 0.219 193 A C 2.107 179.731 177.584 0.066 0.000 1.169 193 A CA 1.309 53.366 52.037 0.034 0.000 0.635 193 A CB -1.507 17.496 19.000 0.005 0.000 0.810 193 A HN 0.145 nan 8.150 nan 0.000 0.446 194 L N -0.136 121.114 121.223 0.045 0.000 2.072 194 L HA -0.011 4.330 4.340 0.002 0.000 0.205 194 L C 2.210 179.150 176.870 0.118 0.000 1.079 194 L CA 2.405 57.299 54.840 0.090 0.000 0.752 194 L CB -0.677 41.398 42.059 0.027 0.000 0.906 194 L HN 0.439 nan 8.230 nan 0.000 0.436 195 K N -0.315 120.122 120.400 0.062 0.000 2.063 195 K HA -0.278 4.044 4.320 0.002 0.000 0.208 195 K C 2.302 178.927 176.600 0.041 0.000 1.048 195 K CA 1.897 58.207 56.287 0.039 0.000 0.928 195 K CB -0.122 32.390 32.500 0.020 0.000 0.713 195 K HN 0.301 nan 8.250 nan 0.000 0.442 196 K N 0.191 120.631 120.400 0.065 0.000 2.026 196 K HA -0.197 4.124 4.320 0.002 0.000 0.208 196 K C 2.062 178.724 176.600 0.104 0.000 1.048 196 K CA 1.520 57.848 56.287 0.068 0.000 0.929 196 K CB -0.387 32.159 32.500 0.076 0.000 0.713 196 K HN 0.448 nan 8.250 nan 0.000 0.439 197 W N 1.532 122.825 121.300 -0.012 0.000 2.338 197 W HA -0.228 4.434 4.660 0.003 0.000 0.304 197 W C 1.451 177.967 176.519 -0.005 0.000 1.212 197 W CA 1.281 58.623 57.345 -0.004 0.000 1.264 197 W CB -0.189 29.271 29.460 0.001 0.000 1.142 197 W HN 0.063 nan 8.180 nan 0.000 0.512 198 I N 1.109 121.595 120.570 -0.140 0.000 2.286 198 I HA -0.304 3.868 4.170 0.002 0.000 0.248 198 I C 2.203 178.172 176.117 -0.247 0.000 1.115 198 I CA 1.615 62.768 61.300 -0.246 0.000 1.392 198 I CB -0.582 37.380 38.000 -0.064 0.000 1.065 198 I HN -0.004 nan 8.210 nan 0.000 0.418 199 E N -0.012 120.093 120.200 -0.158 0.000 2.204 199 E HA -0.175 4.177 4.350 0.002 0.000 0.194 199 E C 1.891 178.386 176.600 -0.175 0.000 0.989 199 E CA 1.779 58.101 56.400 -0.130 0.000 0.824 199 E CB 0.022 29.681 29.700 -0.068 0.000 0.756 199 E HN 0.600 nan 8.360 nan 0.000 0.477 200 T N -1.554 112.848 114.554 -0.253 0.000 2.985 200 T HA 0.084 4.436 4.350 0.002 0.000 0.254 200 T C 0.829 175.272 174.700 -0.428 0.000 1.021 200 T CA -0.605 61.345 62.100 -0.250 0.000 0.957 200 T CB -0.042 68.751 68.868 -0.124 0.000 1.047 200 T HN 0.035 nan 8.240 nan 0.000 0.511 201 R N 1.897 121.919 120.500 -0.796 0.000 2.694 201 R HA 0.418 4.759 4.340 0.002 0.000 0.268 201 R C -2.676 173.355 176.300 -0.450 0.000 1.061 201 R CA -1.236 54.267 56.100 -0.996 0.000 1.133 201 R CB -1.062 28.328 30.300 -1.516 0.000 1.020 201 R HN 0.023 nan 8.270 nan 0.000 0.475 202 P HA -0.019 nan 4.420 nan 0.000 0.266 202 P C -1.017 176.189 177.300 -0.157 0.000 1.195 202 P CA -0.019 62.981 63.100 -0.165 0.000 0.768 202 P CB 0.598 32.239 31.700 -0.097 0.000 0.838 203 E N 1.990 122.116 120.200 -0.124 0.000 2.180 203 E HA 0.312 4.663 4.350 0.002 0.000 0.283 203 E C -0.429 176.118 176.600 -0.088 0.000 1.061 203 E CA -0.072 56.266 56.400 -0.102 0.000 0.861 203 E CB -0.086 29.565 29.700 -0.082 0.000 1.056 203 E HN 0.482 nan 8.360 nan 0.000 0.407 204 T N 0.720 115.217 114.554 -0.095 0.000 2.896 204 T HA 0.316 4.667 4.350 0.002 0.000 0.297 204 T C 0.662 175.325 174.700 -0.062 0.000 1.108 204 T CA -0.838 61.199 62.100 -0.105 0.000 1.004 204 T CB 1.401 70.142 68.868 -0.211 0.000 1.159 204 T HN 0.484 nan 8.240 nan 0.000 0.499 205 K N 0.458 120.864 120.400 0.010 0.000 2.366 205 K HA 0.203 4.525 4.320 0.002 0.000 0.198 205 K C 0.236 176.953 176.600 0.194 0.000 1.044 205 K CA 0.131 56.473 56.287 0.092 0.000 0.973 205 K CB -0.310 32.262 32.500 0.119 0.000 0.767 205 K HN 0.666 nan 8.250 nan 0.000 0.475 206 F N 0.000 119.983 119.950 0.055 0.000 2.286 206 F HA 0.000 4.528 4.527 0.002 0.000 0.279 206 F CA 0.000 58.061 58.000 0.102 0.000 1.383 206 F CB 0.000 39.065 39.000 0.108 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574