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 3kfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPKSVDWRKK GYVTPVKNQK QcGSXWAFSA TGALEGQMFR KTGKLVSLSE DATA SEQUENCE QNLVDcSRPQ GNQGcNGGFM ARAFQYVKEN GGLDSEESYP YVAVDEIcKY DATA SEQUENCE RPENSVAQDT GFTVVAPGKE KALMKAVATV GPISVAMDAG HSSFQFYKSG DATA SEQUENCE IYFEPDcSSK NLDHGVLVVG YGFEGANSDN SKYWLVKNSW GPEWGSNGYV DATA SEQUENCE KIAKDKNNHc GIATAASYPN V 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.926 176.870 0.094 0.000 1.165 1 L CA 0.000 54.891 54.840 0.085 0.000 0.813 1 L CB 0.000 42.120 42.059 0.102 0.000 0.961 2 P HA 0.146 nan 4.420 nan 0.000 0.266 2 P C 0.019 177.416 177.300 0.162 0.000 1.193 2 P CA -0.202 62.936 63.100 0.063 0.000 0.770 2 P CB 0.687 32.359 31.700 -0.047 0.000 0.836 3 K N -0.233 120.239 120.400 0.121 0.000 2.366 3 K HA 0.106 4.427 4.320 0.001 0.000 0.198 3 K C 0.262 177.018 176.600 0.260 0.000 1.044 3 K CA 0.681 57.091 56.287 0.205 0.000 0.973 3 K CB 0.187 32.789 32.500 0.170 0.000 0.767 3 K HN 0.297 nan 8.250 nan 0.000 0.475 4 S N -0.033 115.657 115.700 -0.017 0.000 2.549 4 S HA 0.521 4.991 4.470 0.001 0.000 0.280 4 S C -1.273 172.957 174.600 -0.618 0.000 1.109 4 S CA -0.825 57.179 58.200 -0.327 0.000 0.905 4 S CB 2.556 65.599 63.200 -0.262 0.000 1.081 4 S HN -0.169 nan 8.310 nan 0.000 0.477 5 V N 2.129 121.498 119.914 -0.909 0.000 2.888 5 V HA 0.616 4.737 4.120 0.001 0.000 0.309 5 V C -1.569 174.145 176.094 -0.633 0.000 1.114 5 V CA -0.660 61.128 62.300 -0.853 0.000 0.940 5 V CB 2.293 33.495 31.823 -1.036 0.000 1.021 5 V HN 0.899 nan 8.190 nan 0.000 0.426 6 D N 2.143 122.181 120.400 -0.602 0.000 2.337 6 D HA 0.250 4.890 4.640 0.001 0.000 0.238 6 D C 0.078 176.168 176.300 -0.351 0.000 1.331 6 D CA -0.424 53.361 54.000 -0.358 0.000 0.967 6 D CB 0.769 41.431 40.800 -0.229 0.000 1.382 6 D HN 0.481 nan 8.370 nan 0.000 0.549 7 W N 2.252 123.461 121.300 -0.152 0.000 2.468 7 W HA -0.008 4.652 4.660 0.001 0.000 0.262 7 W C 2.086 178.553 176.519 -0.087 0.000 1.241 7 W CA 0.048 57.266 57.345 -0.211 0.000 1.232 7 W CB 0.155 29.441 29.460 -0.290 0.000 1.124 7 W HN 0.269 nan 8.180 nan 0.000 0.597 8 R N 0.594 121.161 120.500 0.112 0.000 2.120 8 R HA -0.119 4.222 4.340 0.001 0.000 0.234 8 R C 1.804 178.123 176.300 0.032 0.000 1.123 8 R CA 1.226 57.365 56.100 0.066 0.000 0.975 8 R CB -0.402 29.893 30.300 -0.009 0.000 0.866 8 R HN 0.201 nan 8.270 nan 0.000 0.446 9 K N 0.649 121.044 120.400 -0.009 0.000 2.365 9 K HA -0.075 4.246 4.320 0.001 0.000 0.199 9 K C 1.179 177.808 176.600 0.048 0.000 1.045 9 K CA 0.921 57.199 56.287 -0.015 0.000 0.962 9 K CB 0.159 32.617 32.500 -0.071 0.000 0.759 9 K HN 0.125 nan 8.250 nan 0.000 0.469 10 K N -0.324 120.156 120.400 0.134 0.000 2.397 10 K HA 0.101 4.422 4.320 0.001 0.000 0.202 10 K C 0.530 177.327 176.600 0.328 0.000 1.022 10 K CA 0.316 56.784 56.287 0.301 0.000 1.141 10 K CB 1.048 33.809 32.500 0.435 0.000 0.857 10 K HN 0.249 nan 8.250 nan 0.000 0.514 11 G N 0.869 109.699 108.800 0.050 0.000 2.143 11 G HA2 -0.294 3.667 3.960 0.001 0.000 0.249 11 G HA3 -0.294 3.667 3.960 0.001 0.000 0.249 11 G C 0.313 174.614 174.900 -0.997 0.000 0.981 11 G CA -0.046 44.824 45.100 -0.383 0.000 0.665 11 G HN 0.331 nan 8.290 nan 0.000 0.528 12 Y N -0.314 119.624 120.300 -0.604 0.000 2.583 12 Y HA 0.384 4.935 4.550 0.001 0.000 0.293 12 Y C 1.438 177.210 175.900 -0.214 0.000 1.157 12 Y CA 0.664 58.501 58.100 -0.438 0.000 1.315 12 Y CB 0.610 39.041 38.460 -0.047 0.000 1.021 12 Y HN 0.206 nan 8.280 nan 0.000 0.536 13 V N 0.512 120.419 119.914 -0.012 0.000 2.531 13 V HA 0.273 4.393 4.120 0.001 0.000 0.301 13 V C 0.166 176.284 176.094 0.039 0.000 1.034 13 V CA -1.217 61.126 62.300 0.072 0.000 0.865 13 V CB 1.564 33.484 31.823 0.161 0.000 0.995 13 V HN 0.176 nan 8.190 nan 0.000 0.424 14 T N 3.584 118.168 114.554 0.050 0.000 2.788 14 T HA 0.469 4.820 4.350 0.001 0.000 0.287 14 T C -2.388 172.360 174.700 0.080 0.000 1.007 14 T CA -1.411 60.718 62.100 0.048 0.000 1.005 14 T CB 0.783 69.676 68.868 0.043 0.000 1.012 14 T HN 0.443 nan 8.240 nan 0.000 0.530 15 P HA 0.198 nan 4.420 nan 0.000 0.270 15 P C -0.045 177.299 177.300 0.075 0.000 1.223 15 P CA -0.663 62.490 63.100 0.088 0.000 0.785 15 P CB 0.204 31.946 31.700 0.069 0.000 0.923 16 V N 1.437 121.392 119.914 0.069 0.000 2.655 16 V HA 0.110 4.231 4.120 0.001 0.000 0.300 16 V C 0.020 176.116 176.094 0.003 0.000 1.044 16 V CA 0.469 62.766 62.300 -0.005 0.000 1.095 16 V CB -0.205 31.567 31.823 -0.085 0.000 0.952 16 V HN 0.393 nan 8.190 nan 0.000 0.485 17 K N 4.311 124.696 120.400 -0.025 0.000 2.393 17 K HA 0.510 4.830 4.320 0.001 0.000 0.241 17 K C -0.684 175.807 176.600 -0.181 0.000 1.055 17 K CA -0.987 55.285 56.287 -0.025 0.000 0.951 17 K CB 0.768 33.350 32.500 0.136 0.000 1.285 17 K HN 0.736 nan 8.250 nan 0.000 0.500 18 N N 1.452 120.003 118.700 -0.248 0.000 2.519 18 N HA 0.013 4.754 4.740 0.001 0.000 0.286 18 N C -0.136 175.120 175.510 -0.423 0.000 1.079 18 N CA -0.207 52.674 53.050 -0.281 0.000 0.878 18 N CB 1.471 39.916 38.487 -0.069 0.000 1.375 18 N HN 0.667 nan 8.380 nan 0.000 0.514 19 Q N 2.286 121.665 119.800 -0.701 0.000 2.369 19 Q HA 0.009 4.350 4.340 0.001 0.000 0.206 19 Q C 0.023 176.051 176.000 0.047 0.000 0.963 19 Q CA 0.510 56.008 55.803 -0.509 0.000 0.894 19 Q CB 0.142 28.560 28.738 -0.532 0.000 0.965 19 Q HN 0.395 nan 8.270 nan 0.000 0.475 20 K N 0.208 120.577 120.400 -0.052 0.000 1.882 20 K HA -0.293 4.028 4.320 0.001 0.000 0.199 20 K C 0.792 177.338 176.600 -0.090 0.000 1.562 20 K CA 2.016 58.275 56.287 -0.047 0.000 0.515 20 K CB -1.372 31.145 32.500 0.028 0.000 0.682 20 K HN 0.505 nan 8.250 nan 0.000 0.843 21 Q N -0.028 119.733 119.800 -0.066 0.000 2.280 21 Q HA 0.173 4.513 4.340 0.001 0.000 0.202 21 Q C 0.420 176.386 176.000 -0.057 0.000 0.903 21 Q CA -0.128 55.620 55.803 -0.092 0.000 0.948 21 Q CB 0.333 29.020 28.738 -0.085 0.000 1.058 21 Q HN 0.382 nan 8.270 nan 0.000 0.493 22 c N -0.064 118.532 118.600 -0.006 0.000 2.350 22 c HA 0.606 5.177 4.570 0.001 0.000 0.348 22 c C 1.420 175.541 174.090 0.052 0.000 1.260 22 c CA -0.560 55.794 56.329 0.042 0.000 1.966 22 c CB 0.416 42.993 42.510 0.111 0.000 2.380 22 c HN 0.583 nan 8.230 nan 0.000 0.535 23 G N 5.060 113.900 108.800 0.067 0.000 3.401 23 G HA2 0.377 4.338 3.960 0.001 0.000 0.251 23 G HA3 0.377 4.338 3.960 0.001 0.000 0.251 23 G C 0.412 175.412 174.900 0.167 0.000 0.960 23 G CA 0.382 45.539 45.100 0.094 0.000 1.900 23 G HN 1.049 nan 8.290 nan 0.000 0.645 27 A N 1.374 123.615 122.820 -0.966 0.000 1.898 27 A HA 0.099 4.420 4.320 0.001 0.000 0.214 27 A C 1.750 178.974 177.584 -0.601 0.000 1.183 27 A CA 1.745 53.221 52.037 -0.935 0.000 0.622 27 A CB -1.179 16.960 19.000 -1.434 0.000 0.824 27 A HN 0.144 nan 8.150 nan 0.000 0.444 28 F N 0.175 119.866 119.950 -0.432 0.000 2.134 28 F HA -0.143 4.384 4.527 0.001 0.000 0.299 28 F C 2.965 178.658 175.800 -0.178 0.000 1.097 28 F CA 1.572 59.400 58.000 -0.288 0.000 1.264 28 F CB -0.572 38.257 39.000 -0.285 0.000 1.001 28 F HN 0.248 nan 8.300 nan 0.000 0.479 29 S N -0.132 115.567 115.700 -0.002 0.000 2.359 29 S HA -0.207 4.264 4.470 0.001 0.000 0.224 29 S C 2.311 176.940 174.600 0.048 0.000 1.035 29 S CA 1.253 59.453 58.200 0.001 0.000 1.018 29 S CB -0.609 62.577 63.200 -0.022 0.000 0.876 29 S HN 0.308 nan 8.310 nan 0.000 0.448 30 A N 0.853 123.660 122.820 -0.021 0.000 1.877 30 A HA -0.088 4.232 4.320 0.001 0.000 0.216 30 A C 2.483 180.178 177.584 0.185 0.000 1.186 30 A CA 2.470 54.527 52.037 0.033 0.000 0.620 30 A CB -1.702 17.147 19.000 -0.251 0.000 0.822 30 A HN 0.772 nan 8.150 nan 0.000 0.443 31 T N -2.478 112.076 114.554 -0.001 0.000 2.833 31 T HA 0.019 4.370 4.350 0.001 0.000 0.269 31 T C 1.902 176.632 174.700 0.049 0.000 1.054 31 T CA 1.547 63.647 62.100 -0.000 0.000 1.135 31 T CB -0.958 67.819 68.868 -0.150 0.000 0.869 31 T HN 0.445 nan 8.240 nan 0.000 0.466 32 G N 1.484 110.313 108.800 0.049 0.000 2.446 32 G HA2 0.001 3.962 3.960 0.001 0.000 0.217 32 G HA3 0.001 3.962 3.960 0.001 0.000 0.217 32 G C 1.907 176.869 174.900 0.104 0.000 1.168 32 G CA 0.900 46.044 45.100 0.073 0.000 0.771 32 G HN 0.748 nan 8.290 nan 0.000 0.551 33 A N -0.023 122.890 122.820 0.155 0.000 1.929 33 A HA 0.186 4.507 4.320 0.001 0.000 0.216 33 A C 2.317 179.956 177.584 0.091 0.000 1.176 33 A CA 1.474 53.598 52.037 0.145 0.000 0.628 33 A CB -0.339 18.817 19.000 0.260 0.000 0.816 33 A HN 0.375 nan 8.150 nan 0.000 0.444 34 L N 0.183 121.488 121.223 0.137 0.000 2.109 34 L HA -0.065 4.276 4.340 0.001 0.000 0.207 34 L C 2.105 179.013 176.870 0.063 0.000 1.086 34 L CA 2.054 56.946 54.840 0.086 0.000 0.760 34 L CB -0.677 41.474 42.059 0.153 0.000 0.910 34 L HN 0.505 nan 8.230 nan 0.000 0.437 35 E N -0.782 119.460 120.200 0.070 0.000 2.085 35 E HA -0.194 4.156 4.350 0.001 0.000 0.194 35 E C 2.070 178.711 176.600 0.068 0.000 0.994 35 E CA 1.104 57.541 56.400 0.062 0.000 0.801 35 E CB -0.510 29.221 29.700 0.053 0.000 0.743 35 E HN 0.652 nan 8.360 nan 0.000 0.453 36 G N 0.834 109.678 108.800 0.074 0.000 2.404 36 G HA2 -0.264 3.697 3.960 0.001 0.000 0.215 36 G HA3 -0.264 3.697 3.960 0.001 0.000 0.215 36 G C 1.532 176.456 174.900 0.041 0.000 1.174 36 G CA 0.411 45.577 45.100 0.110 0.000 0.780 36 G HN 0.075 nan 8.290 nan 0.000 0.537 37 Q N -0.220 119.584 119.800 0.007 0.000 2.079 37 Q HA 0.041 4.382 4.340 0.001 0.000 0.200 37 Q C 2.739 178.710 176.000 -0.047 0.000 0.974 37 Q CA 0.735 56.519 55.803 -0.032 0.000 0.840 37 Q CB -0.425 28.293 28.738 -0.034 0.000 0.898 37 Q HN 0.354 nan 8.270 nan 0.000 0.430 38 M N -0.471 119.120 119.600 -0.016 0.000 2.159 38 M HA -0.126 4.355 4.480 0.001 0.000 0.263 38 M C 2.061 178.324 176.300 -0.062 0.000 1.063 38 M CA 1.055 56.341 55.300 -0.023 0.000 1.110 38 M CB -1.102 31.508 32.600 0.015 0.000 1.374 38 M HN 0.130 nan 8.290 nan 0.000 0.411 39 F N 1.123 120.949 119.950 -0.207 0.000 2.102 39 F HA -0.184 4.344 4.527 0.001 0.000 0.298 39 F C 2.670 178.217 175.800 -0.421 0.000 1.105 39 F CA 1.723 59.533 58.000 -0.316 0.000 1.239 39 F CB -0.417 38.323 39.000 -0.434 0.000 0.991 39 F HN 0.069 nan 8.300 nan 0.000 0.474 40 R N 0.888 121.098 120.500 -0.484 0.000 2.096 40 R HA -0.254 4.087 4.340 0.001 0.000 0.240 40 R C 2.427 178.544 176.300 -0.305 0.000 1.139 40 R CA 2.161 58.021 56.100 -0.400 0.000 0.952 40 R CB -0.529 29.695 30.300 -0.126 0.000 0.854 40 R HN 0.340 nan 8.270 nan 0.000 0.436 41 K N -0.550 119.716 120.400 -0.222 0.000 2.057 41 K HA -0.100 4.221 4.320 0.001 0.000 0.206 41 K C 1.704 178.191 176.600 -0.190 0.000 1.050 41 K CA 1.905 58.097 56.287 -0.157 0.000 0.935 41 K CB 0.032 32.472 32.500 -0.099 0.000 0.715 41 K HN 0.404 nan 8.250 nan 0.000 0.439 42 T N -4.661 109.745 114.554 -0.247 0.000 2.971 42 T HA 0.215 4.566 4.350 0.001 0.000 0.252 42 T C 1.182 175.692 174.700 -0.316 0.000 1.022 42 T CA 0.544 62.516 62.100 -0.214 0.000 0.980 42 T CB 0.712 69.500 68.868 -0.133 0.000 1.044 42 T HN 0.335 nan 8.240 nan 0.000 0.501 43 G N 1.990 110.416 108.800 -0.624 0.000 2.155 43 G HA2 -0.213 3.748 3.960 0.001 0.000 0.257 43 G HA3 -0.213 3.748 3.960 0.001 0.000 0.257 43 G C -0.145 174.494 174.900 -0.434 0.000 0.983 43 G CA 0.256 44.835 45.100 -0.868 0.000 0.676 43 G HN 0.633 nan 8.290 nan 0.000 0.528 44 K N -0.341 119.950 120.400 -0.182 0.000 2.376 44 K HA 0.568 4.889 4.320 0.001 0.000 0.257 44 K C -0.738 176.035 176.600 0.288 0.000 0.939 44 K CA -1.069 55.285 56.287 0.111 0.000 0.809 44 K CB 2.356 34.876 32.500 0.033 0.000 1.121 44 K HN 0.178 nan 8.250 nan 0.000 0.425 45 L N 3.646 125.073 121.223 0.341 0.000 2.257 45 L HA 0.334 4.674 4.340 0.001 0.000 0.290 45 L C -1.072 175.859 176.870 0.102 0.000 1.044 45 L CA -0.432 54.528 54.840 0.200 0.000 0.810 45 L CB 1.173 43.240 42.059 0.014 0.000 1.193 45 L HN 0.304 nan 8.230 nan 0.000 0.425 46 V N 4.231 124.193 119.914 0.081 0.000 2.525 46 V HA 0.371 4.492 4.120 0.001 0.000 0.299 46 V C 0.144 176.266 176.094 0.047 0.000 1.034 46 V CA -0.673 61.662 62.300 0.059 0.000 0.863 46 V CB 1.610 33.467 31.823 0.057 0.000 0.999 46 V HN 0.818 nan 8.190 nan 0.000 0.423 47 S N 5.732 121.455 115.700 0.039 0.000 2.537 47 S HA 0.468 4.939 4.470 0.001 0.000 0.286 47 S C -0.331 174.280 174.600 0.019 0.000 1.299 47 S CA -0.164 58.053 58.200 0.027 0.000 1.067 47 S CB -0.083 63.134 63.200 0.029 0.000 0.864 47 S HN 0.508 nan 8.310 nan 0.000 0.494 48 L N 3.577 124.796 121.223 -0.006 0.000 2.352 48 L HA 0.480 4.821 4.340 0.001 0.000 0.269 48 L C 0.551 177.369 176.870 -0.086 0.000 1.034 48 L CA -0.800 54.030 54.840 -0.017 0.000 0.806 48 L CB 1.650 43.706 42.059 -0.005 0.000 1.244 48 L HN 0.585 nan 8.230 nan 0.000 0.447 49 S N 0.141 115.790 115.700 -0.084 0.000 2.411 49 S HA 0.118 4.589 4.470 0.001 0.000 0.304 49 S C 0.702 175.114 174.600 -0.314 0.000 1.098 49 S CA -0.563 57.535 58.200 -0.169 0.000 1.068 49 S CB 0.352 63.465 63.200 -0.145 0.000 1.032 49 S HN 0.607 nan 8.310 nan 0.000 0.511 50 E N 3.103 123.018 120.200 -0.475 0.000 2.153 50 E HA -0.153 4.198 4.350 0.001 0.000 0.194 50 E C 1.875 178.218 176.600 -0.428 0.000 0.988 50 E CA 0.993 56.988 56.400 -0.675 0.000 0.811 50 E CB -0.096 28.748 29.700 -1.427 0.000 0.746 50 E HN 0.686 nan 8.360 nan 0.000 0.466 51 Q N 0.743 120.393 119.800 -0.250 0.000 2.084 51 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 51 Q C 1.864 177.530 176.000 -0.556 0.000 0.978 51 Q CA 1.526 57.202 55.803 -0.213 0.000 0.844 51 Q CB -0.345 28.364 28.738 -0.047 0.000 0.898 51 Q HN 0.180 nan 8.270 nan 0.000 0.426 52 N N -0.184 117.921 118.700 -0.992 0.000 2.061 52 N HA -0.176 4.564 4.740 0.001 0.000 0.193 52 N C 1.587 176.865 175.510 -0.387 0.000 1.030 52 N CA 1.607 54.147 53.050 -0.850 0.000 0.856 52 N CB -0.303 37.866 38.487 -0.530 0.000 1.023 52 N HN 0.378 nan 8.380 nan 0.000 0.424 53 L N -0.281 120.743 121.223 -0.331 0.000 2.056 53 L HA -0.111 4.230 4.340 0.001 0.000 0.207 53 L C 2.436 179.249 176.870 -0.094 0.000 1.078 53 L CA 0.698 55.387 54.840 -0.253 0.000 0.749 53 L CB -0.457 41.472 42.059 -0.216 0.000 0.901 53 L HN 0.003 nan 8.230 nan 0.000 0.433 54 V N -0.038 119.803 119.914 -0.123 0.000 2.295 54 V HA -0.295 3.825 4.120 0.001 0.000 0.246 54 V C 2.042 178.165 176.094 0.048 0.000 1.049 54 V CA 2.003 64.340 62.300 0.061 0.000 1.024 54 V CB -0.461 31.360 31.823 -0.003 0.000 0.648 54 V HN 0.440 nan 8.190 nan 0.000 0.447 55 D N -1.033 119.353 120.400 -0.025 0.000 2.183 55 D HA -0.088 4.553 4.640 0.001 0.000 0.203 55 D C 1.765 178.059 176.300 -0.010 0.000 0.969 55 D CA 1.428 55.444 54.000 0.027 0.000 0.842 55 D CB -0.110 40.765 40.800 0.125 0.000 0.957 55 D HN 0.503 nan 8.370 nan 0.000 0.484 56 c N -0.199 118.316 118.600 -0.141 0.000 3.392 56 c HA 0.170 4.740 4.570 0.001 0.000 0.301 56 c C 1.815 175.657 174.090 -0.413 0.000 1.354 56 c CA -0.130 56.072 56.329 -0.212 0.000 1.732 56 c CB -0.393 41.997 42.510 -0.200 0.000 2.269 56 c HN 0.250 nan 8.230 nan 0.000 0.673 57 S N 0.267 115.705 115.700 -0.438 0.000 2.583 57 S HA 0.166 4.637 4.470 0.001 0.000 0.239 57 S C 1.219 175.731 174.600 -0.147 0.000 0.966 57 S CA -0.293 57.689 58.200 -0.363 0.000 0.973 57 S CB -0.501 62.480 63.200 -0.366 0.000 0.794 57 S HN 0.561 nan 8.310 nan 0.000 0.463 58 R N 1.628 122.071 120.500 -0.095 0.000 2.096 58 R HA 0.024 4.364 4.340 0.001 0.000 0.235 58 R C -0.896 175.383 176.300 -0.035 0.000 1.127 58 R CA 1.356 57.417 56.100 -0.066 0.000 0.968 58 R CB -1.605 28.674 30.300 -0.036 0.000 0.861 58 R HN 0.403 nan 8.270 nan 0.000 0.440 59 P HA -0.133 nan 4.420 nan 0.000 0.218 59 P C 0.558 177.868 177.300 0.017 0.000 1.148 59 P CA 1.196 64.310 63.100 0.023 0.000 0.822 59 P CB 0.130 31.866 31.700 0.061 0.000 0.784 60 Q N -1.687 118.127 119.800 0.024 0.000 2.444 60 Q HA 0.290 4.630 4.340 0.001 0.000 0.206 60 Q C 1.320 177.288 176.000 -0.052 0.000 0.948 60 Q CA 0.877 56.686 55.803 0.010 0.000 0.946 60 Q CB -0.608 28.171 28.738 0.067 0.000 1.027 60 Q HN 0.220 nan 8.270 nan 0.000 0.513 61 G N -0.390 108.364 108.800 -0.076 0.000 2.163 61 G HA2 -0.250 3.711 3.960 0.001 0.000 0.213 61 G HA3 -0.250 3.711 3.960 0.001 0.000 0.213 61 G C -0.106 174.700 174.900 -0.158 0.000 0.991 61 G CA -0.276 44.766 45.100 -0.096 0.000 0.653 61 G HN 0.414 nan 8.290 nan 0.000 0.518 62 N N -0.164 118.381 118.700 -0.260 0.000 2.445 62 N HA 0.525 5.266 4.740 0.001 0.000 0.264 62 N C 0.533 175.852 175.510 -0.317 0.000 1.227 62 N CA -0.142 52.612 53.050 -0.494 0.000 0.963 62 N CB 0.446 38.418 38.487 -0.858 0.000 1.188 62 N HN 0.269 nan 8.380 nan 0.000 0.491 63 Q N 0.620 120.227 119.800 -0.322 0.000 2.158 63 Q HA 0.213 4.554 4.340 0.001 0.000 0.306 63 Q C 0.644 176.670 176.000 0.044 0.000 0.878 63 Q CA -0.488 55.250 55.803 -0.108 0.000 1.136 63 Q CB 1.060 29.743 28.738 -0.092 0.000 1.253 63 Q HN 0.933 nan 8.270 nan 0.000 0.441 64 G N 0.808 109.721 108.800 0.188 0.000 2.634 64 G HA2 -0.409 3.551 3.960 0.001 0.000 0.309 64 G HA3 -0.409 3.551 3.960 0.001 0.000 0.309 64 G C 0.885 176.011 174.900 0.377 0.000 1.265 64 G CA 0.348 45.651 45.100 0.340 0.000 0.998 64 G HN 0.492 nan 8.290 nan 0.000 0.551 65 c N 1.382 120.102 118.600 0.199 0.000 2.485 65 c HA 0.117 4.688 4.570 0.001 0.000 0.283 65 c C 2.129 176.297 174.090 0.130 0.000 1.478 65 c CA 0.947 57.369 56.329 0.155 0.000 1.741 65 c CB -1.422 41.132 42.510 0.074 0.000 1.675 65 c HN 0.553 nan 8.230 nan 0.000 0.573 66 N N 0.583 119.352 118.700 0.115 0.000 2.270 66 N HA 0.285 5.026 4.740 0.001 0.000 0.198 66 N C 0.717 176.248 175.510 0.035 0.000 1.117 66 N CA 0.888 53.970 53.050 0.053 0.000 0.845 66 N CB 0.508 39.004 38.487 0.015 0.000 0.980 66 N HN 0.620 nan 8.380 nan 0.000 0.486 67 G N -1.359 107.518 108.800 0.130 0.000 2.440 67 G HA2 0.355 4.316 3.960 0.001 0.000 0.684 67 G HA3 0.355 4.316 3.960 0.001 0.000 0.684 67 G C -0.485 174.098 174.900 -0.527 0.000 1.309 67 G CA -0.557 44.536 45.100 -0.011 0.000 0.931 67 G HN 0.483 nan 8.290 nan 0.000 0.612 68 G N -1.622 106.564 108.800 -1.022 0.000 2.320 68 G HA2 0.711 4.672 3.960 0.001 0.000 0.296 68 G HA3 0.711 4.672 3.960 0.001 0.000 0.296 68 G C -1.783 172.405 174.900 -1.187 0.000 1.306 68 G CA -0.380 43.766 45.100 -1.591 0.000 0.836 68 G HN 1.236 nan 8.290 nan 0.000 0.517 69 F N -0.236 119.317 119.950 -0.663 0.000 2.565 69 F HA 0.545 5.073 4.527 0.001 0.000 0.313 69 F C 1.312 176.950 175.800 -0.270 0.000 1.091 69 F CA -0.860 56.952 58.000 -0.312 0.000 0.915 69 F CB 2.420 41.241 39.000 -0.297 0.000 1.208 69 F HN 0.355 nan 8.300 nan 0.000 0.453 70 M N 1.631 121.201 119.600 -0.050 0.000 2.117 70 M HA -0.125 4.356 4.480 0.001 0.000 0.262 70 M C 2.245 178.046 176.300 -0.831 0.000 1.065 70 M CA 1.986 57.045 55.300 -0.401 0.000 1.114 70 M CB -0.724 31.697 32.600 -0.299 0.000 1.361 70 M HN 0.779 nan 8.290 nan 0.000 0.408 71 A N 0.140 122.620 122.820 -0.567 0.000 1.940 71 A HA -0.201 4.120 4.320 0.001 0.000 0.219 71 A C 2.300 179.493 177.584 -0.652 0.000 1.176 71 A CA 1.859 53.345 52.037 -0.919 0.000 0.631 71 A CB -0.629 17.763 19.000 -1.014 0.000 0.814 71 A HN 0.504 nan 8.150 nan 0.000 0.446 72 R N -0.745 119.541 120.500 -0.357 0.000 2.115 72 R HA 0.045 4.386 4.340 0.001 0.000 0.226 72 R C 2.440 178.676 176.300 -0.105 0.000 1.100 72 R CA 0.942 56.929 56.100 -0.188 0.000 0.980 72 R CB -0.372 29.824 30.300 -0.174 0.000 0.875 72 R HN 0.516 nan 8.270 nan 0.000 0.445 73 A N 0.949 123.664 122.820 -0.174 0.000 1.873 73 A HA -0.129 4.191 4.320 0.001 0.000 0.215 73 A C 1.723 179.345 177.584 0.063 0.000 1.186 73 A CA 1.119 53.140 52.037 -0.026 0.000 0.616 73 A CB -0.503 18.464 19.000 -0.056 0.000 0.823 73 A HN 0.161 nan 8.150 nan 0.000 0.442 74 F N -0.038 119.947 119.950 0.058 0.000 2.216 74 F HA -0.131 4.396 4.527 0.001 0.000 0.300 74 F C 2.477 178.366 175.800 0.150 0.000 1.085 74 F CA 1.379 59.437 58.000 0.096 0.000 1.326 74 F CB -1.052 38.003 39.000 0.091 0.000 1.027 74 F HN 0.290 nan 8.300 nan 0.000 0.497 75 Q N -0.306 119.676 119.800 0.304 0.000 2.079 75 Q HA -0.232 4.109 4.340 0.001 0.000 0.200 75 Q C 2.203 178.296 176.000 0.155 0.000 0.974 75 Q CA 1.664 57.621 55.803 0.258 0.000 0.840 75 Q CB -0.880 27.996 28.738 0.230 0.000 0.898 75 Q HN 0.520 nan 8.270 nan 0.000 0.430 76 Y N -0.390 119.938 120.300 0.048 0.000 2.128 76 Y HA -0.211 4.340 4.550 0.001 0.000 0.284 76 Y C 1.834 177.731 175.900 -0.005 0.000 1.154 76 Y CA 1.847 59.951 58.100 0.006 0.000 1.149 76 Y CB -0.446 38.008 38.460 -0.009 0.000 0.976 76 Y HN -0.008 nan 8.280 nan 0.000 0.505 77 V N 1.487 121.347 119.914 -0.091 0.000 2.332 77 V HA -0.332 3.788 4.120 0.001 0.000 0.248 77 V C 2.529 178.515 176.094 -0.180 0.000 1.055 77 V CA 2.370 64.560 62.300 -0.182 0.000 1.038 77 V CB -0.818 31.061 31.823 0.092 0.000 0.651 77 V HN 0.423 nan 8.190 nan 0.000 0.450 78 K N 0.313 120.685 120.400 -0.048 0.000 1.985 78 K HA -0.240 4.081 4.320 0.001 0.000 0.210 78 K C 2.148 178.688 176.600 -0.099 0.000 1.047 78 K CA 2.151 58.417 56.287 -0.035 0.000 0.932 78 K CB -0.205 32.317 32.500 0.037 0.000 0.716 78 K HN 0.575 nan 8.250 nan 0.000 0.439 79 E N 0.156 120.286 120.200 -0.117 0.000 2.153 79 E HA -0.168 4.183 4.350 0.001 0.000 0.194 79 E C 1.859 178.334 176.600 -0.207 0.000 0.988 79 E CA 0.892 57.219 56.400 -0.122 0.000 0.811 79 E CB -0.136 29.521 29.700 -0.072 0.000 0.746 79 E HN 0.422 nan 8.360 nan 0.000 0.466 80 N N -0.217 118.236 118.700 -0.413 0.000 2.416 80 N HA -0.097 4.644 4.740 0.001 0.000 0.177 80 N C 1.139 176.452 175.510 -0.329 0.000 1.036 80 N CA 0.819 53.551 53.050 -0.530 0.000 0.901 80 N CB 0.371 38.151 38.487 -1.178 0.000 0.976 80 N HN 0.216 nan 8.380 nan 0.000 0.444 81 G N -0.250 108.415 108.800 -0.225 0.000 2.162 81 G HA2 -0.165 3.796 3.960 0.001 0.000 0.260 81 G HA3 -0.165 3.796 3.960 0.001 0.000 0.260 81 G C 0.238 175.115 174.900 -0.038 0.000 0.976 81 G CA 0.445 45.491 45.100 -0.089 0.000 0.655 81 G HN 0.813 nan 8.290 nan 0.000 0.533 82 G N -1.777 106.945 108.800 -0.129 0.000 2.322 82 G HA2 0.631 4.592 3.960 0.001 0.000 0.295 82 G HA3 0.631 4.592 3.960 0.001 0.000 0.295 82 G C -2.047 172.850 174.900 -0.005 0.000 1.369 82 G CA 0.043 45.162 45.100 0.032 0.000 0.821 82 G HN 1.468 nan 8.290 nan 0.000 0.536 83 L N 0.323 121.678 121.223 0.220 0.000 2.526 83 L HA 0.604 4.945 4.340 0.001 0.000 0.263 83 L C -1.202 175.855 176.870 0.311 0.000 0.943 83 L CA -0.679 54.327 54.840 0.277 0.000 0.859 83 L CB 2.141 44.301 42.059 0.169 0.000 1.313 83 L HN 0.581 nan 8.230 nan 0.000 0.406 84 D N 1.456 122.075 120.400 0.365 0.000 2.358 84 D HA 0.341 4.982 4.640 0.001 0.000 0.244 84 D C -0.043 176.351 176.300 0.157 0.000 1.163 84 D CA 0.123 54.274 54.000 0.252 0.000 0.945 84 D CB 1.293 42.297 40.800 0.341 0.000 1.152 84 D HN 0.631 nan 8.370 nan 0.000 0.451 85 S N -0.002 115.773 115.700 0.124 0.000 2.592 85 S HA 0.039 4.510 4.470 0.001 0.000 0.271 85 S C 1.131 175.787 174.600 0.094 0.000 1.326 85 S CA -0.561 57.691 58.200 0.087 0.000 1.024 85 S CB 1.708 64.952 63.200 0.073 0.000 0.921 85 S HN 0.438 nan 8.310 nan 0.000 0.527 86 E N 1.063 121.297 120.200 0.058 0.000 2.097 86 E HA -0.261 4.090 4.350 0.001 0.000 0.196 86 E C 1.797 178.455 176.600 0.097 0.000 1.000 86 E CA 2.121 58.559 56.400 0.064 0.000 0.804 86 E CB -0.397 29.324 29.700 0.036 0.000 0.740 86 E HN 0.863 nan 8.360 nan 0.000 0.454 87 E N -0.414 119.833 120.200 0.079 0.000 2.110 87 E HA -0.180 4.171 4.350 0.001 0.000 0.193 87 E C 1.771 178.418 176.600 0.078 0.000 0.988 87 E CA 1.488 57.930 56.400 0.071 0.000 0.804 87 E CB -0.169 29.563 29.700 0.054 0.000 0.745 87 E HN 0.392 nan 8.360 nan 0.000 0.458 88 S N -1.009 114.747 115.700 0.093 0.000 2.501 88 S HA -0.089 4.382 4.470 0.001 0.000 0.220 88 S C 0.412 175.088 174.600 0.126 0.000 0.997 88 S CA -0.103 58.146 58.200 0.082 0.000 0.919 88 S CB 0.197 63.436 63.200 0.065 0.000 0.778 88 S HN 0.330 nan 8.310 nan 0.000 0.523 89 Y N 2.770 123.090 120.300 0.034 0.000 2.517 89 Y HA 0.506 5.057 4.550 0.001 0.000 0.346 89 Y C -3.082 172.850 175.900 0.052 0.000 1.113 89 Y CA -3.391 54.734 58.100 0.042 0.000 1.295 89 Y CB 1.181 39.675 38.460 0.057 0.000 1.094 89 Y HN 0.108 nan 8.280 nan 0.000 0.608 90 P HA 0.127 nan 4.420 nan 0.000 0.276 90 P C -1.085 176.358 177.300 0.238 0.000 1.244 90 P CA -0.134 63.095 63.100 0.215 0.000 0.801 90 P CB 1.455 33.242 31.700 0.144 0.000 1.006 91 Y N 1.800 122.139 120.300 0.065 0.000 2.313 91 Y HA 0.317 4.868 4.550 0.001 0.000 0.332 91 Y C 0.843 176.780 175.900 0.062 0.000 1.071 91 Y CA -0.056 58.071 58.100 0.045 0.000 1.169 91 Y CB 0.801 39.296 38.460 0.059 0.000 1.192 91 Y HN 0.163 nan 8.280 nan 0.000 0.487 92 V N 2.004 121.617 119.914 -0.500 0.000 3.337 92 V HA 0.482 4.603 4.120 0.001 0.000 0.307 92 V C 0.829 176.570 176.094 -0.589 0.000 1.505 92 V CA -0.128 61.933 62.300 -0.398 0.000 1.072 92 V CB -0.430 31.296 31.823 -0.162 0.000 0.929 92 V HN 1.370 nan 8.190 nan 0.000 0.455 93 A N 0.116 122.204 122.820 -1.220 0.000 2.826 93 A HA -0.075 4.245 4.320 0.001 0.000 0.274 93 A C 0.481 177.903 177.584 -0.270 0.000 1.443 93 A CA 1.507 53.104 52.037 -0.733 0.000 0.833 93 A CB -2.402 16.370 19.000 -0.379 0.000 1.023 93 A HN 2.206 nan 8.150 nan 0.000 0.600 94 V N -4.028 115.755 119.914 -0.218 0.000 3.049 94 V HA 0.795 4.916 4.120 0.001 0.000 0.309 94 V C -0.585 175.481 176.094 -0.046 0.000 1.148 94 V CA -1.037 61.208 62.300 -0.092 0.000 0.990 94 V CB 1.960 33.738 31.823 -0.075 0.000 1.039 94 V HN 0.218 nan 8.190 nan 0.000 0.430 95 D N 2.772 123.168 120.400 -0.006 0.000 2.401 95 D HA 0.456 5.096 4.640 0.001 0.000 0.254 95 D C 0.084 176.395 176.300 0.018 0.000 1.192 95 D CA 0.598 54.610 54.000 0.019 0.000 0.885 95 D CB 0.759 41.577 40.800 0.029 0.000 1.147 95 D HN 0.773 nan 8.370 nan 0.000 0.478 96 E N 0.987 121.210 120.200 0.038 0.000 2.431 96 E HA 0.390 4.741 4.350 0.001 0.000 0.268 96 E C -0.012 176.629 176.600 0.067 0.000 0.953 96 E CA -1.050 55.377 56.400 0.046 0.000 0.810 96 E CB 1.627 31.358 29.700 0.053 0.000 1.369 96 E HN 0.197 nan 8.360 nan 0.000 0.440 97 I N 1.569 122.175 120.570 0.061 0.000 2.668 97 I HA -0.078 4.093 4.170 0.001 0.000 0.285 97 I C 0.767 176.952 176.117 0.114 0.000 1.168 97 I CA -0.134 61.206 61.300 0.067 0.000 1.424 97 I CB -0.300 37.724 38.000 0.040 0.000 1.377 97 I HN 0.590 nan 8.210 nan 0.000 0.560 98 c N 8.420 127.099 118.600 0.132 0.000 2.517 98 c HA -0.016 4.555 4.570 0.001 0.000 0.403 98 c C 1.409 175.609 174.090 0.184 0.000 1.467 98 c CA -0.037 56.417 56.329 0.209 0.000 1.542 98 c CB -1.108 41.510 42.510 0.180 0.000 2.482 98 c HN 0.781 nan 8.230 nan 0.000 0.610 99 K N 4.769 125.290 120.400 0.202 0.000 2.618 99 K HA 0.081 4.401 4.320 0.001 0.000 0.207 99 K C -0.159 176.449 176.600 0.013 0.000 1.058 99 K CA -0.250 55.985 56.287 -0.087 0.000 1.086 99 K CB 0.226 32.416 32.500 -0.516 0.000 0.827 99 K HN 0.817 nan 8.250 nan 0.000 0.481 100 Y N 2.331 122.782 120.300 0.252 0.000 2.810 100 Y HA -0.114 4.437 4.550 0.001 0.000 0.332 100 Y C -0.343 175.635 175.900 0.130 0.000 1.243 100 Y CA 0.369 58.643 58.100 0.290 0.000 1.537 100 Y CB 0.433 39.074 38.460 0.302 0.000 1.265 100 Y HN 0.015 nan 8.280 nan 0.000 0.572 101 R N 7.967 128.048 120.500 -0.699 0.000 2.513 101 R HA 0.215 4.556 4.340 0.001 0.000 0.301 101 R C -2.041 173.731 176.300 -0.881 0.000 0.968 101 R CA -1.906 53.833 56.100 -0.602 0.000 0.872 101 R CB 1.581 31.715 30.300 -0.276 0.000 1.177 101 R HN 0.472 nan 8.270 nan 0.000 0.444 102 P HA -0.218 nan 4.420 nan 0.000 0.220 102 P C 0.719 177.931 177.300 -0.148 0.000 1.148 102 P CA 1.231 64.149 63.100 -0.303 0.000 0.803 102 P CB 0.337 32.034 31.700 -0.004 0.000 0.782 103 E N -0.158 119.958 120.200 -0.141 0.000 2.347 103 E HA -0.124 4.227 4.350 0.001 0.000 0.196 103 E C 0.670 177.233 176.600 -0.061 0.000 1.008 103 E CA 0.854 57.210 56.400 -0.073 0.000 0.852 103 E CB -0.846 28.819 29.700 -0.060 0.000 0.783 103 E HN 0.211 nan 8.360 nan 0.000 0.505 104 N N 0.921 119.564 118.700 -0.095 0.000 2.203 104 N HA 0.007 4.748 4.740 0.001 0.000 0.207 104 N C -0.252 175.266 175.510 0.013 0.000 1.130 104 N CA 0.061 53.088 53.050 -0.038 0.000 0.861 104 N CB 0.818 39.282 38.487 -0.038 0.000 1.005 104 N HN 0.027 nan 8.380 nan 0.000 0.507 105 S N 0.673 116.386 115.700 0.022 0.000 2.533 105 S HA 0.180 4.651 4.470 0.001 0.000 0.282 105 S C 1.143 175.800 174.600 0.095 0.000 1.304 105 S CA -0.387 57.892 58.200 0.131 0.000 1.063 105 S CB 0.488 63.814 63.200 0.210 0.000 0.881 105 S HN 0.149 nan 8.310 nan 0.000 0.493 106 V N 2.035 122.010 119.914 0.103 0.000 3.330 106 V HA 0.766 4.887 4.120 0.001 0.000 0.309 106 V C 0.205 176.339 176.094 0.066 0.000 1.481 106 V CA 0.208 62.550 62.300 0.071 0.000 1.068 106 V CB -0.618 31.242 31.823 0.062 0.000 0.935 106 V HN 0.919 nan 8.190 nan 0.000 0.453 107 A N 0.371 123.240 122.820 0.082 0.000 2.572 107 A HA 0.956 5.277 4.320 0.001 0.000 0.295 107 A C -1.318 176.303 177.584 0.063 0.000 1.072 107 A CA -0.589 51.486 52.037 0.064 0.000 0.691 107 A CB 2.222 21.265 19.000 0.071 0.000 1.291 107 A HN 0.377 nan 8.150 nan 0.000 0.404 108 Q N 0.211 120.035 119.800 0.041 0.000 2.456 108 Q HA 0.663 5.004 4.340 0.001 0.000 0.283 108 Q C -1.480 174.534 176.000 0.023 0.000 1.084 108 Q CA -0.616 55.203 55.803 0.028 0.000 0.801 108 Q CB 2.437 31.185 28.738 0.017 0.000 1.434 108 Q HN 0.867 nan 8.270 nan 0.000 0.419 109 D N -2.233 118.180 120.400 0.022 0.000 2.596 109 D HA 0.456 5.097 4.640 0.001 0.000 0.262 109 D C -0.313 175.994 176.300 0.012 0.000 1.210 109 D CA -0.709 53.301 54.000 0.016 0.000 0.873 109 D CB 0.975 41.787 40.800 0.020 0.000 1.408 109 D HN 0.490 nan 8.370 nan 0.000 0.441 110 T N -2.898 111.657 114.554 0.001 0.000 3.132 110 T HA 0.612 4.962 4.350 0.001 0.000 0.274 110 T C 0.898 175.586 174.700 -0.020 0.000 1.011 110 T CA 0.335 62.427 62.100 -0.013 0.000 0.899 110 T CB -0.507 68.344 68.868 -0.027 0.000 1.089 110 T HN 1.291 nan 8.240 nan 0.000 0.543 111 G N 1.525 110.341 108.800 0.028 0.000 2.265 111 G HA2 0.337 4.298 3.960 0.001 0.000 0.246 111 G HA3 0.337 4.298 3.960 0.001 0.000 0.246 111 G C -1.276 173.680 174.900 0.094 0.000 1.299 111 G CA -0.431 44.690 45.100 0.036 0.000 1.117 111 G HN 0.994 nan 8.290 nan 0.000 0.485 112 F N -2.262 117.640 119.950 -0.079 0.000 2.713 112 F HA 0.843 5.371 4.527 0.001 0.000 0.311 112 F C -0.517 175.133 175.800 -0.251 0.000 1.141 112 F CA -0.765 57.127 58.000 -0.180 0.000 0.939 112 F CB 1.443 40.459 39.000 0.026 0.000 1.325 112 F HN 0.583 nan 8.300 nan 0.000 0.453 113 T N 1.941 116.310 114.554 -0.308 0.000 2.807 113 T HA 0.607 4.958 4.350 0.001 0.000 0.279 113 T C -0.883 173.684 174.700 -0.222 0.000 0.993 113 T CA -0.620 61.214 62.100 -0.443 0.000 0.970 113 T CB 1.738 70.087 68.868 -0.865 0.000 0.950 113 T HN 0.590 nan 8.240 nan 0.000 0.441 114 V N 3.888 123.781 119.914 -0.035 0.000 2.465 114 V HA 0.304 4.425 4.120 0.001 0.000 0.279 114 V C 0.362 176.475 176.094 0.032 0.000 1.045 114 V CA -0.694 61.641 62.300 0.059 0.000 0.938 114 V CB 1.567 33.456 31.823 0.109 0.000 0.986 114 V HN 0.694 nan 8.190 nan 0.000 0.467 115 V N 4.182 124.140 119.914 0.073 0.000 2.614 115 V HA 0.370 4.490 4.120 0.001 0.000 0.291 115 V C 0.935 177.067 176.094 0.063 0.000 1.049 115 V CA -0.456 61.900 62.300 0.094 0.000 1.038 115 V CB 1.318 33.209 31.823 0.113 0.000 0.980 115 V HN 1.061 nan 8.190 nan 0.000 0.481 116 A N 7.946 130.802 122.820 0.060 0.000 2.563 116 A HA 0.222 4.543 4.320 0.001 0.000 0.256 116 A C -2.091 175.517 177.584 0.041 0.000 1.056 116 A CA -0.488 51.576 52.037 0.046 0.000 0.775 116 A CB -0.748 18.280 19.000 0.046 0.000 0.973 116 A HN 0.677 nan 8.150 nan 0.000 0.516 117 P HA 0.259 nan 4.420 nan 0.000 0.267 117 P C 1.158 178.476 177.300 0.031 0.000 1.205 117 P CA 1.566 64.684 63.100 0.029 0.000 0.765 117 P CB 0.742 32.456 31.700 0.023 0.000 0.828 118 G N 2.013 110.832 108.800 0.031 0.000 2.205 118 G HA2 -0.222 3.739 3.960 0.001 0.000 0.261 118 G HA3 -0.222 3.739 3.960 0.001 0.000 0.261 118 G C 0.052 174.986 174.900 0.057 0.000 0.980 118 G CA -0.133 44.991 45.100 0.040 0.000 0.632 118 G HN 0.515 nan 8.290 nan 0.000 0.533 119 K N 1.160 121.594 120.400 0.057 0.000 2.257 119 K HA 0.374 4.695 4.320 0.001 0.000 0.270 119 K C 1.006 177.668 176.600 0.103 0.000 1.098 119 K CA -0.375 55.957 56.287 0.074 0.000 0.943 119 K CB 1.175 33.713 32.500 0.063 0.000 1.316 119 K HN 0.515 nan 8.250 nan 0.000 0.447 120 E N 1.495 121.786 120.200 0.152 0.000 2.265 120 E HA -0.167 4.184 4.350 0.001 0.000 0.196 120 E C 0.985 177.736 176.600 0.251 0.000 0.996 120 E CA 1.183 57.749 56.400 0.276 0.000 0.832 120 E CB 0.260 30.187 29.700 0.379 0.000 0.756 120 E HN 0.374 nan 8.360 nan 0.000 0.491 121 K N 0.281 120.763 120.400 0.137 0.000 2.062 121 K HA -0.028 4.292 4.320 0.001 0.000 0.205 121 K C 2.197 178.856 176.600 0.100 0.000 1.051 121 K CA 0.846 57.186 56.287 0.089 0.000 0.941 121 K CB -0.019 32.511 32.500 0.050 0.000 0.719 121 K HN 0.017 nan 8.250 nan 0.000 0.440 122 A N 1.531 124.410 122.820 0.099 0.000 1.902 122 A HA -0.164 4.157 4.320 0.001 0.000 0.217 122 A C 2.088 179.744 177.584 0.121 0.000 1.181 122 A CA 1.193 53.289 52.037 0.099 0.000 0.623 122 A CB -0.492 18.558 19.000 0.085 0.000 0.818 122 A HN 0.238 nan 8.150 nan 0.000 0.443 123 L N -0.731 120.564 121.223 0.121 0.000 2.056 123 L HA -0.099 4.241 4.340 0.001 0.000 0.207 123 L C 2.458 179.456 176.870 0.212 0.000 1.078 123 L CA 2.491 57.380 54.840 0.082 0.000 0.749 123 L CB -0.460 41.524 42.059 -0.126 0.000 0.901 123 L HN 0.544 nan 8.230 nan 0.000 0.433 124 M N -0.892 118.897 119.600 0.316 0.000 2.086 124 M HA -0.250 4.230 4.480 0.001 0.000 0.261 124 M C 2.371 178.780 176.300 0.181 0.000 1.067 124 M CA 1.948 57.375 55.300 0.211 0.000 1.116 124 M CB -0.227 32.300 32.600 -0.122 0.000 1.348 124 M HN 0.274 nan 8.290 nan 0.000 0.407 125 K N 0.157 120.640 120.400 0.138 0.000 2.032 125 K HA -0.183 4.137 4.320 0.001 0.000 0.209 125 K C 1.858 178.554 176.600 0.161 0.000 1.048 125 K CA 1.653 58.023 56.287 0.138 0.000 0.927 125 K CB -0.271 32.292 32.500 0.105 0.000 0.712 125 K HN 0.466 nan 8.250 nan 0.000 0.441 126 A N 0.710 123.621 122.820 0.152 0.000 1.883 126 A HA -0.157 4.164 4.320 0.001 0.000 0.217 126 A C 2.273 179.930 177.584 0.122 0.000 1.186 126 A CA 1.957 54.056 52.037 0.104 0.000 0.624 126 A CB -0.834 18.253 19.000 0.144 0.000 0.822 126 A HN 0.193 nan 8.150 nan 0.000 0.444 127 V N -0.254 119.816 119.914 0.260 0.000 2.332 127 V HA -0.266 3.855 4.120 0.001 0.000 0.248 127 V C 3.031 179.460 176.094 0.557 0.000 1.055 127 V CA 2.097 64.650 62.300 0.422 0.000 1.038 127 V CB -1.232 30.947 31.823 0.593 0.000 0.651 127 V HN 0.639 nan 8.190 nan 0.000 0.450 128 A N 0.299 123.399 122.820 0.467 0.000 1.969 128 A HA -0.164 4.157 4.320 0.001 0.000 0.218 128 A C 2.375 180.176 177.584 0.362 0.000 1.169 128 A CA 2.293 54.553 52.037 0.372 0.000 0.635 128 A CB -0.589 18.606 19.000 0.325 0.000 0.810 128 A HN 0.642 nan 8.150 nan 0.000 0.445 129 T N -5.089 109.621 114.554 0.260 0.000 2.990 129 T HA 0.240 4.591 4.350 0.001 0.000 0.250 129 T C 1.363 176.105 174.700 0.071 0.000 1.041 129 T CA 0.923 63.127 62.100 0.175 0.000 1.010 129 T CB 0.356 69.288 68.868 0.106 0.000 1.003 129 T HN 0.014 nan 8.240 nan 0.000 0.499 130 V N 0.631 120.515 119.914 -0.051 0.000 2.806 130 V HA 0.640 4.760 4.120 0.001 0.000 0.239 130 V C 1.507 177.311 176.094 -0.484 0.000 1.113 130 V CA 0.959 63.074 62.300 -0.308 0.000 1.137 130 V CB 0.043 31.468 31.823 -0.664 0.000 0.865 130 V HN 0.943 nan 8.190 nan 0.000 0.482 131 G N -0.295 108.129 108.800 -0.627 0.000 2.346 131 G HA2 0.074 4.035 3.960 0.001 0.000 0.294 131 G HA3 0.074 4.035 3.960 0.001 0.000 0.294 131 G C -3.286 171.218 174.900 -0.660 0.000 1.294 131 G CA -0.842 43.453 45.100 -1.341 0.000 0.962 131 G HN 0.075 nan 8.290 nan 0.000 0.508 132 P HA 0.355 nan 4.420 nan 0.000 0.264 132 P C -0.173 177.122 177.300 -0.008 0.000 1.183 132 P CA 0.128 63.196 63.100 -0.053 0.000 0.763 132 P CB 0.352 32.071 31.700 0.032 0.000 0.807 133 I N 1.847 122.460 120.570 0.072 0.000 2.433 133 I HA 0.184 4.354 4.170 0.001 0.000 0.292 133 I C 0.403 176.586 176.117 0.110 0.000 1.001 133 I CA -0.535 60.827 61.300 0.104 0.000 1.119 133 I CB 1.496 39.554 38.000 0.097 0.000 1.289 133 I HN 0.172 nan 8.210 nan 0.000 0.438 134 S N 5.241 121.047 115.700 0.176 0.000 2.531 134 S HA 0.464 4.935 4.470 0.001 0.000 0.279 134 S C 0.072 174.713 174.600 0.068 0.000 1.305 134 S CA -0.509 57.776 58.200 0.143 0.000 1.058 134 S CB 0.907 64.258 63.200 0.253 0.000 0.899 134 S HN 0.505 nan 8.310 nan 0.000 0.493 135 V N 0.172 120.077 119.914 -0.015 0.000 3.007 135 V HA 1.007 5.127 4.120 0.001 0.000 0.311 135 V C -0.321 175.717 176.094 -0.093 0.000 1.120 135 V CA -1.283 60.979 62.300 -0.064 0.000 0.980 135 V CB 1.501 33.240 31.823 -0.140 0.000 1.033 135 V HN 0.883 nan 8.190 nan 0.000 0.429 136 A N 5.232 128.008 122.820 -0.074 0.000 2.306 136 A HA 1.025 5.346 4.320 0.001 0.000 0.330 136 A C -0.266 177.252 177.584 -0.111 0.000 1.146 136 A CA -0.404 51.581 52.037 -0.085 0.000 0.827 136 A CB 1.422 20.409 19.000 -0.023 0.000 1.178 136 A HN 1.832 nan 8.150 nan 0.000 0.490 137 M N -0.082 119.439 119.600 -0.131 0.000 2.755 137 M HA 0.571 5.052 4.480 0.001 0.000 0.273 137 M C -1.599 174.636 176.300 -0.109 0.000 1.278 137 M CA -0.797 54.419 55.300 -0.141 0.000 0.819 137 M CB 1.690 34.154 32.600 -0.227 0.000 1.694 137 M HN 0.426 nan 8.290 nan 0.000 0.460 138 D N 1.158 121.493 120.400 -0.108 0.000 2.393 138 D HA 0.575 5.215 4.640 0.001 0.000 0.232 138 D C -0.135 176.100 176.300 -0.108 0.000 1.192 138 D CA 0.094 54.062 54.000 -0.054 0.000 0.882 138 D CB 1.255 42.070 40.800 0.026 0.000 1.038 138 D HN 0.745 nan 8.370 nan 0.000 0.499 139 A N 2.727 125.463 122.820 -0.140 0.000 2.538 139 A HA 0.391 4.712 4.320 0.001 0.000 0.269 139 A C 1.579 179.186 177.584 0.037 0.000 1.231 139 A CA 0.096 51.947 52.037 -0.310 0.000 0.948 139 A CB 0.371 19.198 19.000 -0.288 0.000 1.110 139 A HN 0.520 nan 8.150 nan 0.000 0.529 140 G N -0.780 108.012 108.800 -0.013 0.000 2.920 140 G HA2 0.114 4.075 3.960 0.001 0.000 0.208 140 G HA3 0.114 4.075 3.960 0.001 0.000 0.208 140 G C 0.480 175.334 174.900 -0.076 0.000 1.159 140 G CA -0.052 45.008 45.100 -0.067 0.000 0.784 140 G HN 0.618 nan 8.290 nan 0.000 0.535 141 H N 0.017 119.209 119.070 0.204 0.000 2.562 141 H HA 0.188 4.745 4.556 0.001 0.000 0.352 141 H C 0.989 176.525 175.328 0.346 0.000 1.125 141 H CA -0.011 56.189 56.048 0.254 0.000 1.379 141 H CB 1.718 31.646 29.762 0.277 0.000 1.464 141 H HN 0.054 nan 8.280 nan 0.000 0.563 142 S N 1.647 117.595 115.700 0.415 0.000 2.374 142 S HA -0.214 4.257 4.470 0.001 0.000 0.227 142 S C 2.252 177.216 174.600 0.606 0.000 1.037 142 S CA 1.798 60.276 58.200 0.463 0.000 1.024 142 S CB -0.230 63.199 63.200 0.382 0.000 0.861 142 S HN 0.792 nan 8.310 nan 0.000 0.456 143 S N 0.146 116.186 115.700 0.567 0.000 2.400 143 S HA -0.154 4.317 4.470 0.001 0.000 0.232 143 S C 1.667 176.740 174.600 0.789 0.000 1.025 143 S CA 1.289 59.866 58.200 0.627 0.000 0.993 143 S CB -0.904 62.627 63.200 0.551 0.000 0.808 143 S HN 0.617 nan 8.310 nan 0.000 0.478 144 F N 2.198 122.491 119.950 0.572 0.000 2.163 144 F HA -0.002 4.525 4.527 0.001 0.000 0.297 144 F C 2.696 178.841 175.800 0.576 0.000 1.094 144 F CA 1.377 59.572 58.000 0.325 0.000 1.290 144 F CB -0.275 38.798 39.000 0.123 0.000 1.017 144 F HN 0.171 nan 8.300 nan 0.000 0.483 145 Q N -0.691 119.448 119.800 0.565 0.000 2.135 145 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 145 Q C 1.638 177.769 176.000 0.220 0.000 0.981 145 Q CA 1.868 57.904 55.803 0.389 0.000 0.856 145 Q CB -0.321 28.474 28.738 0.095 0.000 0.902 145 Q HN 0.429 nan 8.270 nan 0.000 0.425 146 F N -1.001 119.121 119.950 0.286 0.000 2.797 146 F HA 0.073 4.601 4.527 0.001 0.000 0.302 146 F C 0.412 176.238 175.800 0.042 0.000 1.130 146 F CA -0.541 57.546 58.000 0.144 0.000 1.387 146 F CB -0.089 38.993 39.000 0.137 0.000 1.107 146 F HN 0.051 nan 8.300 nan 0.000 0.577 147 Y N 1.909 122.226 120.300 0.027 0.000 2.610 147 Y HA 0.040 4.590 4.550 0.001 0.000 0.332 147 Y C 1.089 176.738 175.900 -0.417 0.000 1.201 147 Y CA 0.179 58.179 58.100 -0.166 0.000 1.465 147 Y CB 0.506 38.762 38.460 -0.339 0.000 1.283 147 Y HN -0.101 nan 8.280 nan 0.000 0.563 148 K N 2.811 122.476 120.400 -1.224 0.000 2.567 148 K HA 0.174 4.495 4.320 0.001 0.000 0.199 148 K C -0.359 175.623 176.600 -1.030 0.000 1.412 148 K CA 0.867 56.604 56.287 -0.917 0.000 1.020 148 K CB 0.404 32.638 32.500 -0.445 0.000 1.487 148 K HN 0.660 nan 8.250 nan 0.000 0.531 149 S N -1.231 113.805 115.700 -1.106 0.000 2.636 149 S HA 0.631 5.102 4.470 0.001 0.000 0.268 149 S C 0.095 174.556 174.600 -0.232 0.000 1.159 149 S CA 0.138 58.009 58.200 -0.548 0.000 0.815 149 S CB 1.560 64.596 63.200 -0.274 0.000 1.130 149 S HN 0.523 nan 8.310 nan 0.000 0.471 150 G N 0.403 109.194 108.800 -0.015 0.000 2.681 150 G HA2 -0.063 3.898 3.960 0.001 0.000 0.220 150 G HA3 -0.063 3.898 3.960 0.001 0.000 0.220 150 G C -0.781 174.242 174.900 0.205 0.000 1.353 150 G CA -0.359 44.782 45.100 0.067 0.000 0.872 150 G HN 1.380 nan 8.290 nan 0.000 0.557 151 I N 0.728 121.410 120.570 0.187 0.000 2.312 151 I HA 0.308 4.479 4.170 0.001 0.000 0.291 151 I C 0.188 176.526 176.117 0.367 0.000 1.031 151 I CA -0.582 60.863 61.300 0.242 0.000 1.293 151 I CB 1.202 39.317 38.000 0.192 0.000 1.403 151 I HN 0.528 nan 8.210 nan 0.000 0.484 152 Y N 8.100 128.579 120.300 0.299 0.000 2.402 152 Y HA 0.298 4.849 4.550 0.001 0.000 0.333 152 Y C -1.198 174.933 175.900 0.385 0.000 1.076 152 Y CA -0.297 58.009 58.100 0.345 0.000 1.299 152 Y CB 0.464 39.064 38.460 0.234 0.000 1.197 152 Y HN 0.420 nan 8.280 nan 0.000 0.517 153 F N 6.552 126.295 119.950 -0.345 0.000 2.617 153 F HA 0.361 4.888 4.527 0.001 0.000 0.325 153 F C -1.635 173.972 175.800 -0.321 0.000 1.179 153 F CA -0.718 57.079 58.000 -0.338 0.000 0.965 153 F CB 1.137 39.958 39.000 -0.298 0.000 1.232 153 F HN 0.499 nan 8.300 nan 0.000 0.461 154 E N 8.397 128.317 120.200 -0.467 0.000 2.186 154 E HA 0.509 4.860 4.350 0.001 0.000 0.255 154 E C -2.481 173.898 176.600 -0.369 0.000 0.881 154 E CA -2.768 53.401 56.400 -0.385 0.000 0.752 154 E CB 1.765 31.212 29.700 -0.421 0.000 1.176 154 E HN 0.280 nan 8.360 nan 0.000 0.421 155 P HA -0.042 nan 4.420 nan 0.000 0.222 155 P C -0.076 177.166 177.300 -0.098 0.000 1.147 155 P CA 0.838 63.907 63.100 -0.052 0.000 0.790 155 P CB 0.380 32.152 31.700 0.119 0.000 0.780 156 D N -2.096 118.204 120.400 -0.168 0.000 2.349 156 D HA -0.010 4.630 4.640 0.001 0.000 0.224 156 D C 0.327 176.476 176.300 -0.252 0.000 1.029 156 D CA 0.107 54.018 54.000 -0.149 0.000 0.879 156 D CB -0.765 39.996 40.800 -0.064 0.000 0.906 156 D HN 0.106 nan 8.370 nan 0.000 0.528 157 c N 0.557 118.907 118.600 -0.418 0.000 2.676 157 c HA 0.310 4.881 4.570 0.001 0.000 0.416 157 c C 0.929 174.921 174.090 -0.164 0.000 1.299 157 c CA -0.274 55.822 56.329 -0.389 0.000 2.048 157 c CB 0.068 42.186 42.510 -0.653 0.000 2.713 157 c HN 0.154 nan 8.230 nan 0.000 0.624 158 S N 2.096 117.777 115.700 -0.032 0.000 2.541 158 S HA 0.278 4.749 4.470 0.001 0.000 0.283 158 S C 0.792 175.361 174.600 -0.052 0.000 1.196 158 S CA -0.451 57.738 58.200 -0.019 0.000 1.062 158 S CB 1.244 64.463 63.200 0.032 0.000 1.009 158 S HN 0.834 nan 8.310 nan 0.000 0.502 159 S N 3.380 119.062 115.700 -0.031 0.000 2.558 159 S HA 0.118 4.588 4.470 0.001 0.000 0.217 159 S C 1.483 176.081 174.600 -0.003 0.000 0.975 159 S CA 0.102 58.291 58.200 -0.018 0.000 0.912 159 S CB 0.054 63.260 63.200 0.009 0.000 0.776 159 S HN 0.776 nan 8.310 nan 0.000 0.526 160 K N 1.093 121.495 120.400 0.002 0.000 2.344 160 K HA 0.173 4.494 4.320 0.001 0.000 0.200 160 K C -0.494 176.113 176.600 0.013 0.000 1.132 160 K CA 0.181 56.474 56.287 0.011 0.000 0.935 160 K CB 0.328 32.836 32.500 0.015 0.000 1.089 160 K HN 0.088 nan 8.250 nan 0.000 0.496 161 N N 2.457 121.163 118.700 0.010 0.000 2.500 161 N HA 0.202 4.943 4.740 0.001 0.000 0.236 161 N C -1.176 174.333 175.510 -0.002 0.000 1.022 161 N CA 0.005 53.060 53.050 0.008 0.000 0.935 161 N CB 1.101 39.592 38.487 0.007 0.000 1.147 161 N HN 0.164 nan 8.380 nan 0.000 0.512 162 L N 2.002 123.223 121.223 -0.003 0.000 2.298 162 L HA 0.371 4.712 4.340 0.001 0.000 0.284 162 L C 0.350 177.204 176.870 -0.026 0.000 1.013 162 L CA -0.724 54.106 54.840 -0.017 0.000 0.824 162 L CB 1.393 43.445 42.059 -0.012 0.000 1.221 162 L HN 0.348 nan 8.230 nan 0.000 0.418 163 D N -0.934 119.455 120.400 -0.018 0.000 2.469 163 D HA 0.113 4.754 4.640 0.001 0.000 0.215 163 D C 0.082 176.413 176.300 0.051 0.000 1.154 163 D CA 0.043 54.034 54.000 -0.015 0.000 0.832 163 D CB 0.301 41.083 40.800 -0.030 0.000 1.008 163 D HN 0.376 nan 8.370 nan 0.000 0.506 164 H N -0.491 118.529 119.070 -0.083 0.000 2.996 164 H HA 0.660 5.217 4.556 0.001 0.000 0.368 164 H C -1.069 174.202 175.328 -0.095 0.000 1.185 164 H CA -0.860 55.146 56.048 -0.071 0.000 1.160 164 H CB 2.101 31.800 29.762 -0.105 0.000 1.820 164 H HN 0.012 nan 8.280 nan 0.000 0.547 165 G N 2.364 111.122 108.800 -0.070 0.000 2.530 165 G HA2 0.593 4.553 3.960 0.001 0.000 0.316 165 G HA3 0.593 4.553 3.960 0.001 0.000 0.316 165 G C -0.853 173.793 174.900 -0.424 0.000 1.298 165 G CA -0.069 44.911 45.100 -0.200 0.000 0.948 165 G HN 0.702 nan 8.290 nan 0.000 0.486 166 V N 0.042 119.722 119.914 -0.389 0.000 3.084 166 V HA 0.873 4.993 4.120 0.001 0.000 0.311 166 V C -1.331 174.668 176.094 -0.159 0.000 1.311 166 V CA -1.344 60.739 62.300 -0.362 0.000 1.062 166 V CB 1.708 33.236 31.823 -0.492 0.000 1.113 166 V HN 0.721 nan 8.190 nan 0.000 0.468 167 L N 0.803 121.965 121.223 -0.102 0.000 2.376 167 L HA 0.727 5.068 4.340 0.001 0.000 0.275 167 L C -0.663 176.242 176.870 0.059 0.000 0.987 167 L CA -0.341 54.500 54.840 0.001 0.000 0.828 167 L CB 1.726 43.805 42.059 0.034 0.000 1.249 167 L HN 0.624 nan 8.230 nan 0.000 0.409 168 V N 6.175 126.136 119.914 0.078 0.000 2.389 168 V HA 0.132 4.253 4.120 0.001 0.000 0.264 168 V C 1.001 177.246 176.094 0.252 0.000 1.049 168 V CA 0.170 62.569 62.300 0.165 0.000 0.932 168 V CB 1.056 32.932 31.823 0.090 0.000 1.011 168 V HN 0.684 nan 8.190 nan 0.000 0.475 169 V N 2.229 122.329 119.914 0.311 0.000 3.621 169 V HA 0.784 4.905 4.120 0.001 0.000 0.285 169 V C 0.737 177.044 176.094 0.355 0.000 1.346 169 V CA 0.858 63.371 62.300 0.355 0.000 1.104 169 V CB -0.284 31.737 31.823 0.330 0.000 0.913 169 V HN 0.961 nan 8.190 nan 0.000 0.432 170 G N -0.115 108.878 108.800 0.323 0.000 2.336 170 G HA2 0.507 4.468 3.960 0.001 0.000 0.286 170 G HA3 0.507 4.468 3.960 0.001 0.000 0.286 170 G C -1.515 173.562 174.900 0.295 0.000 1.269 170 G CA -0.091 45.094 45.100 0.141 0.000 0.873 170 G HN 1.129 nan 8.290 nan 0.000 0.494 171 Y N -2.465 117.852 120.300 0.028 0.000 2.677 171 Y HA 0.847 5.398 4.550 0.001 0.000 0.334 171 Y C 0.255 175.901 175.900 -0.424 0.000 1.196 171 Y CA -0.326 57.672 58.100 -0.170 0.000 1.059 171 Y CB 1.016 39.344 38.460 -0.221 0.000 1.315 171 Y HN 1.942 nan 8.280 nan 0.000 0.455 172 G N 0.649 109.067 108.800 -0.636 0.000 2.512 172 G HA2 0.531 4.491 3.960 0.001 0.000 0.186 172 G HA3 0.531 4.491 3.960 0.001 0.000 0.186 172 G C -1.993 172.574 174.900 -0.555 0.000 1.189 172 G CA -0.273 44.509 45.100 -0.530 0.000 0.994 172 G HN 1.311 nan 8.290 nan 0.000 0.506 173 F N -0.607 119.095 119.950 -0.413 0.000 2.641 173 F HA 0.809 5.337 4.527 0.001 0.000 0.308 173 F C -0.840 175.087 175.800 0.213 0.000 1.105 173 F CA -1.235 56.722 58.000 -0.073 0.000 0.964 173 F CB 1.408 40.367 39.000 -0.070 0.000 1.294 173 F HN 0.430 nan 8.300 nan 0.000 0.442 174 E N 1.620 122.044 120.200 0.372 0.000 2.301 174 E HA 0.556 4.907 4.350 0.001 0.000 0.275 174 E C 0.395 177.146 176.600 0.251 0.000 1.030 174 E CA 0.201 56.730 56.400 0.213 0.000 0.852 174 E CB 1.415 31.208 29.700 0.155 0.000 1.060 174 E HN 1.186 nan 8.360 nan 0.000 0.401 175 G N 1.300 110.200 108.800 0.168 0.000 2.660 175 G HA2 -0.197 3.764 3.960 0.001 0.000 0.215 175 G HA3 -0.197 3.764 3.960 0.001 0.000 0.215 175 G C 0.441 175.506 174.900 0.275 0.000 1.345 175 G CA -0.251 44.953 45.100 0.174 0.000 0.877 175 G HN 0.611 nan 8.290 nan 0.000 0.549 176 A N -0.511 122.420 122.820 0.185 0.000 2.081 176 A HA 0.327 4.648 4.320 0.001 0.000 0.214 176 A C 1.199 178.846 177.584 0.105 0.000 1.158 176 A CA 1.624 53.761 52.037 0.167 0.000 0.724 176 A CB -0.108 18.937 19.000 0.075 0.000 0.826 176 A HN 1.007 nan 8.150 nan 0.000 0.463 177 N N 0.460 119.172 118.700 0.021 0.000 2.457 177 N HA 0.123 4.864 4.740 0.001 0.000 0.250 177 N C 1.039 176.212 175.510 -0.561 0.000 0.982 177 N CA 0.637 53.574 53.050 -0.189 0.000 0.941 177 N CB 1.306 39.729 38.487 -0.108 0.000 1.120 177 N HN 0.229 nan 8.380 nan 0.000 0.505 178 S N 1.859 116.946 115.700 -1.022 0.000 2.469 178 S HA -0.074 4.397 4.470 0.001 0.000 0.238 178 S C 0.569 174.714 174.600 -0.758 0.000 0.998 178 S CA 0.905 58.056 58.200 -1.749 0.000 0.957 178 S CB 0.139 62.607 63.200 -1.220 0.000 0.764 178 S HN 0.527 nan 8.310 nan 0.000 0.514 179 D N 1.101 121.250 120.400 -0.418 0.000 2.395 179 D HA 0.235 4.876 4.640 0.001 0.000 0.213 179 D C -0.415 175.799 176.300 -0.143 0.000 1.110 179 D CA -0.058 53.805 54.000 -0.228 0.000 0.835 179 D CB 0.086 40.785 40.800 -0.168 0.000 0.965 179 D HN 0.356 nan 8.370 nan 0.000 0.505 180 N N 0.118 118.744 118.700 -0.124 0.000 2.466 180 N HA 0.099 4.839 4.740 0.001 0.000 0.294 180 N C 0.111 175.651 175.510 0.049 0.000 1.129 180 N CA -0.131 52.897 53.050 -0.035 0.000 0.931 180 N CB 1.501 39.977 38.487 -0.019 0.000 1.193 180 N HN -0.267 nan 8.380 nan 0.000 0.500 181 S N -0.238 115.491 115.700 0.049 0.000 3.550 181 S HA -0.191 4.280 4.470 0.001 0.000 0.372 181 S C -0.072 174.644 174.600 0.194 0.000 0.966 181 S CA 0.759 59.027 58.200 0.112 0.000 1.229 181 S CB -1.189 62.095 63.200 0.140 0.000 0.917 181 S HN 0.487 nan 8.310 nan 0.000 0.496 182 K N 0.783 121.241 120.400 0.097 0.000 2.154 182 K HA 0.550 4.870 4.320 0.001 0.000 0.264 182 K C -0.006 176.629 176.600 0.058 0.000 1.008 182 K CA -0.372 55.926 56.287 0.018 0.000 0.937 182 K CB 0.607 33.035 32.500 -0.120 0.000 1.002 182 K HN 0.503 nan 8.250 nan 0.000 0.469 183 Y N -2.061 118.203 120.300 -0.059 0.000 2.597 183 Y HA 0.451 5.001 4.550 0.001 0.000 0.340 183 Y C -1.667 174.188 175.900 -0.076 0.000 1.097 183 Y CA -1.656 56.426 58.100 -0.031 0.000 1.037 183 Y CB 0.561 39.084 38.460 0.104 0.000 1.305 183 Y HN 0.506 nan 8.280 nan 0.000 0.463 184 W N 3.311 124.846 121.300 0.390 0.000 2.351 184 W HA 0.566 5.226 4.660 0.001 0.000 0.311 184 W C -0.870 175.912 176.519 0.440 0.000 1.168 184 W CA -0.782 56.765 57.345 0.337 0.000 1.200 184 W CB 1.621 31.230 29.460 0.249 0.000 1.221 184 W HN 0.492 nan 8.180 nan 0.000 0.519 185 L N 5.298 126.907 121.223 0.643 0.000 2.257 185 L HA 0.551 4.891 4.340 0.001 0.000 0.290 185 L C -0.747 176.377 176.870 0.424 0.000 1.044 185 L CA -0.450 54.688 54.840 0.498 0.000 0.810 185 L CB 0.546 42.836 42.059 0.384 0.000 1.193 185 L HN 0.190 nan 8.230 nan 0.000 0.425 186 V N 5.638 125.785 119.914 0.389 0.000 2.487 186 V HA 0.386 4.506 4.120 0.001 0.000 0.298 186 V C -0.056 176.172 176.094 0.224 0.000 1.028 186 V CA -0.924 61.536 62.300 0.267 0.000 0.860 186 V CB 1.680 33.609 31.823 0.178 0.000 0.991 186 V HN 0.677 nan 8.190 nan 0.000 0.427 187 K N 4.161 124.609 120.400 0.079 0.000 2.276 187 K HA 0.275 4.596 4.320 0.001 0.000 0.285 187 K C -0.131 176.276 176.600 -0.320 0.000 1.062 187 K CA -0.309 55.781 56.287 -0.328 0.000 0.918 187 K CB 0.575 32.971 32.500 -0.173 0.000 1.055 187 K HN 0.694 nan 8.250 nan 0.000 0.477 188 N N 0.753 119.206 118.700 -0.411 0.000 2.448 188 N HA 0.154 4.894 4.740 0.001 0.000 0.274 188 N C -0.430 174.806 175.510 -0.456 0.000 1.239 188 N CA -0.313 52.419 53.050 -0.530 0.000 0.982 188 N CB 1.265 39.241 38.487 -0.851 0.000 1.199 188 N HN 0.563 nan 8.380 nan 0.000 0.576 189 S N -0.572 114.808 115.700 -0.533 0.000 2.751 189 S HA 0.272 4.743 4.470 0.001 0.000 0.247 189 S C -0.535 173.937 174.600 -0.214 0.000 1.103 189 S CA -0.675 57.278 58.200 -0.412 0.000 1.090 189 S CB -0.501 62.390 63.200 -0.515 0.000 0.928 189 S HN 0.521 nan 8.310 nan 0.000 0.502 190 W N 2.216 123.300 121.300 -0.360 0.000 2.862 190 W HA 0.636 5.297 4.660 0.001 0.000 0.426 190 W C 1.067 177.499 176.519 -0.145 0.000 0.950 190 W CA -0.649 56.504 57.345 -0.320 0.000 2.150 190 W CB -0.566 28.593 29.460 -0.501 0.000 1.161 190 W HN 0.712 nan 8.180 nan 0.000 0.696 191 G N 1.939 110.771 108.800 0.053 0.000 2.758 191 G HA2 -0.205 3.756 3.960 0.001 0.000 0.686 191 G HA3 -0.205 3.756 3.960 0.001 0.000 0.686 191 G C -1.379 173.593 174.900 0.121 0.000 1.389 191 G CA -0.544 44.595 45.100 0.065 0.000 0.845 191 G HN -0.104 nan 8.290 nan 0.000 0.572 192 P HA 0.065 nan 4.420 nan 0.000 0.237 192 P C 0.970 178.342 177.300 0.120 0.000 1.178 192 P CA 1.089 64.257 63.100 0.113 0.000 0.766 192 P CB 0.231 31.985 31.700 0.090 0.000 0.876 193 E N -1.170 119.104 120.200 0.123 0.000 2.285 193 E HA -0.041 4.309 4.350 0.001 0.000 0.194 193 E C 0.507 177.187 176.600 0.133 0.000 0.997 193 E CA 0.308 56.766 56.400 0.098 0.000 0.845 193 E CB -0.456 29.291 29.700 0.079 0.000 0.782 193 E HN 0.351 nan 8.360 nan 0.000 0.491 194 W N 1.170 122.487 121.300 0.029 0.000 2.313 194 W HA 0.412 5.073 4.660 0.001 0.000 0.328 194 W C 1.207 177.748 176.519 0.036 0.000 1.197 194 W CA 0.788 58.158 57.345 0.042 0.000 1.235 194 W CB 0.463 30.001 29.460 0.130 0.000 1.158 194 W HN 0.271 nan 8.180 nan 0.000 0.578 195 G N 1.964 110.012 108.800 -1.252 0.000 2.574 195 G HA2 -0.328 3.633 3.960 0.001 0.000 0.286 195 G HA3 -0.328 3.633 3.960 0.001 0.000 0.286 195 G C -0.180 174.448 174.900 -0.454 0.000 1.212 195 G CA 0.190 44.546 45.100 -1.241 0.000 0.979 195 G HN 1.130 nan 8.290 nan 0.000 0.557 196 S N 1.517 117.112 115.700 -0.175 0.000 2.695 196 S HA 0.443 4.914 4.470 0.001 0.000 0.275 196 S C 0.848 175.505 174.600 0.095 0.000 1.203 196 S CA 0.679 58.853 58.200 -0.043 0.000 1.061 196 S CB -0.971 62.241 63.200 0.021 0.000 1.152 196 S HN 1.064 nan 8.310 nan 0.000 0.495 197 N N 2.794 121.534 118.700 0.067 0.000 2.735 197 N HA -0.197 4.544 4.740 0.001 0.000 0.248 197 N C 0.818 176.470 175.510 0.236 0.000 1.083 197 N CA 1.395 54.529 53.050 0.140 0.000 0.703 197 N CB -1.547 37.025 38.487 0.143 0.000 1.005 197 N HN 1.139 nan 8.380 nan 0.000 0.550 198 G N -2.605 106.324 108.800 0.214 0.000 2.175 198 G HA2 -0.348 3.612 3.960 0.001 0.000 0.244 198 G HA3 -0.348 3.612 3.960 0.001 0.000 0.244 198 G C -0.101 174.866 174.900 0.111 0.000 0.982 198 G CA 0.526 45.757 45.100 0.217 0.000 0.641 198 G HN 0.470 nan 8.290 nan 0.000 0.527 199 Y N -1.169 119.259 120.300 0.212 0.000 2.534 199 Y HA 0.741 5.292 4.550 0.001 0.000 0.329 199 Y C 0.347 176.359 175.900 0.187 0.000 1.154 199 Y CA -0.502 57.716 58.100 0.196 0.000 1.192 199 Y CB 2.364 40.895 38.460 0.117 0.000 1.275 199 Y HN 0.413 nan 8.280 nan 0.000 0.491 200 V N 1.898 121.989 119.914 0.296 0.000 2.932 200 V HA 0.455 4.576 4.120 0.001 0.000 0.307 200 V C -1.682 174.451 176.094 0.066 0.000 1.147 200 V CA -1.086 61.200 62.300 -0.025 0.000 0.951 200 V CB 2.004 33.643 31.823 -0.306 0.000 1.031 200 V HN 0.733 nan 8.190 nan 0.000 0.426 201 K N 6.554 126.966 120.400 0.020 0.000 2.211 201 K HA 0.636 4.957 4.320 0.001 0.000 0.275 201 K C -0.903 175.838 176.600 0.235 0.000 1.024 201 K CA -0.328 56.024 56.287 0.109 0.000 0.887 201 K CB 1.758 34.129 32.500 -0.216 0.000 1.084 201 K HN 0.592 nan 8.250 nan 0.000 0.463 202 I N 2.305 123.119 120.570 0.407 0.000 2.441 202 I HA 0.233 4.404 4.170 0.001 0.000 0.295 202 I C 0.285 176.711 176.117 0.514 0.000 0.994 202 I CA -0.976 60.625 61.300 0.503 0.000 1.144 202 I CB 1.853 40.156 38.000 0.505 0.000 1.314 202 I HN 0.669 nan 8.210 nan 0.000 0.445 203 A N 6.360 129.457 122.820 0.462 0.000 2.580 203 A HA 0.028 4.349 4.320 0.001 0.000 0.244 203 A C 0.022 177.796 177.584 0.317 0.000 1.045 203 A CA 0.509 52.750 52.037 0.340 0.000 0.761 203 A CB -0.043 19.140 19.000 0.305 0.000 0.962 203 A HN 0.743 nan 8.150 nan 0.000 0.512 204 K N 2.079 122.531 120.400 0.086 0.000 2.164 204 K HA 0.362 4.683 4.320 0.001 0.000 0.258 204 K C -0.755 175.811 176.600 -0.057 0.000 0.951 204 K CA -0.484 55.695 56.287 -0.179 0.000 0.844 204 K CB 0.662 32.681 32.500 -0.802 0.000 1.099 204 K HN 0.717 nan 8.250 nan 0.000 0.435 205 D N 2.358 122.785 120.400 0.045 0.000 2.870 205 D HA -0.126 4.515 4.640 0.001 0.000 0.228 205 D C -0.808 175.543 176.300 0.086 0.000 1.147 205 D CA 0.816 54.848 54.000 0.053 0.000 0.757 205 D CB -0.297 40.473 40.800 -0.050 0.000 1.091 205 D HN 0.491 nan 8.370 nan 0.000 0.429 206 K N 0.727 121.226 120.400 0.164 0.000 3.082 206 K HA 0.202 4.523 4.320 0.001 0.000 0.203 206 K C 0.553 177.295 176.600 0.237 0.000 1.177 206 K CA -0.395 56.008 56.287 0.194 0.000 1.041 206 K CB -0.383 32.277 32.500 0.266 0.000 1.312 206 K HN 0.357 nan 8.250 nan 0.000 0.526 207 N N 2.393 121.201 118.700 0.180 0.000 2.758 207 N HA -0.243 4.498 4.740 0.001 0.000 0.248 207 N C -0.819 174.800 175.510 0.182 0.000 1.076 207 N CA 0.601 53.748 53.050 0.162 0.000 0.696 207 N CB -0.801 37.777 38.487 0.153 0.000 0.979 207 N HN 0.776 nan 8.380 nan 0.000 0.550 208 N N 0.094 118.922 118.700 0.213 0.000 2.681 208 N HA -0.263 4.478 4.740 0.001 0.000 0.259 208 N C -0.630 174.995 175.510 0.191 0.000 1.066 208 N CA 0.621 53.788 53.050 0.196 0.000 0.717 208 N CB -0.871 37.687 38.487 0.117 0.000 0.885 208 N HN 0.485 nan 8.380 nan 0.000 0.547 209 H N 0.929 120.089 119.070 0.149 0.000 2.803 209 H HA 0.201 4.758 4.556 0.001 0.000 0.330 209 H C 1.114 176.470 175.328 0.046 0.000 1.057 209 H CA 1.318 57.405 56.048 0.066 0.000 1.458 209 H CB 0.478 30.297 29.762 0.095 0.000 1.470 209 H HN 0.431 nan 8.280 nan 0.000 0.560 210 c N 3.270 121.608 118.600 -0.437 0.000 4.265 210 c HA -0.176 4.395 4.570 0.001 0.000 0.287 210 c C 1.669 175.686 174.090 -0.122 0.000 1.451 210 c CA 1.218 57.377 56.329 -0.283 0.000 1.966 210 c CB -2.371 39.996 42.510 -0.238 0.000 1.302 210 c HN 1.395 nan 8.230 nan 0.000 0.794 211 G N -0.622 108.138 108.800 -0.066 0.000 2.143 211 G HA2 -0.342 3.619 3.960 0.001 0.000 0.248 211 G HA3 -0.342 3.619 3.960 0.001 0.000 0.248 211 G C 0.553 175.420 174.900 -0.056 0.000 0.991 211 G CA 0.522 45.599 45.100 -0.038 0.000 0.689 211 G HN 1.027 nan 8.290 nan 0.000 0.522 212 I N 0.103 120.634 120.570 -0.066 0.000 2.315 212 I HA 0.018 4.189 4.170 0.001 0.000 0.251 212 I C 2.400 178.397 176.117 -0.200 0.000 1.125 212 I CA 2.667 63.871 61.300 -0.159 0.000 1.392 212 I CB 0.067 37.940 38.000 -0.212 0.000 1.065 212 I HN 0.504 nan 8.210 nan 0.000 0.424 213 A N -1.459 121.292 122.820 -0.116 0.000 2.465 213 A HA 0.166 4.487 4.320 0.001 0.000 0.255 213 A C 1.814 179.382 177.584 -0.028 0.000 1.274 213 A CA 0.375 52.356 52.037 -0.093 0.000 0.920 213 A CB -0.531 18.448 19.000 -0.034 0.000 1.033 213 A HN 0.353 nan 8.150 nan 0.000 0.516 214 T N 0.285 114.826 114.554 -0.021 0.000 2.737 214 T HA 0.144 4.495 4.350 0.001 0.000 0.265 214 T C 1.073 175.778 174.700 0.009 0.000 1.038 214 T CA 1.699 63.800 62.100 0.001 0.000 1.144 214 T CB -0.026 68.844 68.868 0.003 0.000 0.866 214 T HN 0.704 nan 8.240 nan 0.000 0.434 215 A N 0.569 123.392 122.820 0.005 0.000 3.409 215 A HA 0.752 5.073 4.320 0.001 0.000 0.282 215 A C -0.182 177.419 177.584 0.028 0.000 1.064 215 A CA -0.583 51.471 52.037 0.028 0.000 0.889 215 A CB 0.249 19.282 19.000 0.055 0.000 1.251 215 A HN 0.411 nan 8.150 nan 0.000 0.538 216 A N 0.918 123.755 122.820 0.028 0.000 2.306 216 A HA 0.958 5.279 4.320 0.001 0.000 0.330 216 A C 0.341 177.988 177.584 0.105 0.000 1.146 216 A CA 0.189 52.254 52.037 0.047 0.000 0.827 216 A CB 0.905 19.911 19.000 0.009 0.000 1.178 216 A HN 1.907 nan 8.150 nan 0.000 0.490 217 S N -0.398 115.403 115.700 0.169 0.000 2.636 217 S HA 0.818 5.289 4.470 0.001 0.000 0.268 217 S C -1.120 173.658 174.600 0.296 0.000 1.159 217 S CA -0.478 57.839 58.200 0.195 0.000 0.815 217 S CB 0.967 64.298 63.200 0.218 0.000 1.130 217 S HN 1.908 nan 8.310 nan 0.000 0.471 218 Y N -2.198 118.162 120.300 0.100 0.000 2.552 218 Y HA 0.845 5.396 4.550 0.001 0.000 0.337 218 Y C -3.429 172.212 175.900 -0.431 0.000 1.094 218 Y CA -2.420 55.585 58.100 -0.159 0.000 1.028 218 Y CB 0.932 39.342 38.460 -0.085 0.000 1.321 218 Y HN 0.586 nan 8.280 nan 0.000 0.456 219 P HA 0.168 nan 4.420 nan 0.000 0.277 219 P C -1.050 176.168 177.300 -0.137 0.000 1.240 219 P CA -0.258 62.443 63.100 -0.666 0.000 0.798 219 P CB 1.019 32.230 31.700 -0.816 0.000 0.979 220 N N 1.097 119.743 118.700 -0.091 0.000 2.420 220 N HA 0.294 5.034 4.740 0.001 0.000 0.249 220 N C 0.047 175.549 175.510 -0.014 0.000 1.033 220 N CA -0.283 52.759 53.050 -0.014 0.000 0.944 220 N CB 0.686 39.142 38.487 -0.052 0.000 1.113 220 N HN 0.264 nan 8.380 nan 0.000 0.502 221 V N 0.000 119.915 119.914 0.002 0.000 2.409 221 V HA 0.000 4.121 4.120 0.001 0.000 0.244 221 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 221 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556