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 2a6j_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRAGSSVKM ScKASGYTFT SYGINWVKQR PGQGLEWIGY DATA SEQUENCE INPGNGYTKY NEKFKGKTTL TVDKSSSTAY MQLRSLTSED SAVYFcARSV DATA SEQUENCE YYGGSYYFDY WGQGTTLTVS SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSPRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKIVP RD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.564 176.600 -0.059 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.711 29.700 0.018 0.000 0.812 2 V N 3.404 123.209 119.914 -0.182 0.000 2.617 2 V HA 0.503 4.621 4.120 -0.003 0.000 0.298 2 V C -0.357 175.594 176.094 -0.240 0.000 1.048 2 V CA -0.206 61.909 62.300 -0.308 0.000 0.964 2 V CB 1.697 33.001 31.823 -0.864 0.000 1.004 2 V HN 0.615 nan 8.190 nan 0.000 0.466 3 Q N 3.811 123.541 119.800 -0.117 0.000 2.313 3 Q HA 0.438 4.777 4.340 -0.003 0.000 0.255 3 Q C -1.719 174.281 176.000 -0.000 0.000 0.944 3 Q CA -0.525 55.259 55.803 -0.032 0.000 0.881 3 Q CB 2.547 31.279 28.738 -0.009 0.000 1.375 3 Q HN 0.577 nan 8.270 nan 0.000 0.422 4 L N 3.121 124.361 121.223 0.029 0.000 2.255 4 L HA 0.379 4.717 4.340 -0.003 0.000 0.289 4 L C -0.365 176.507 176.870 0.003 0.000 1.046 4 L CA -0.272 54.573 54.840 0.009 0.000 0.816 4 L CB 0.870 42.922 42.059 -0.012 0.000 1.197 4 L HN 0.477 nan 8.230 nan 0.000 0.427 5 Q N 4.224 124.011 119.800 -0.022 0.000 2.333 5 Q HA 0.421 4.760 4.340 -0.003 0.000 0.265 5 Q C -0.970 175.012 176.000 -0.031 0.000 0.989 5 Q CA -0.592 55.201 55.803 -0.017 0.000 0.842 5 Q CB 2.207 30.932 28.738 -0.022 0.000 1.262 5 Q HN 0.533 nan 8.270 nan 0.000 0.451 6 Q N 0.664 120.455 119.800 -0.015 0.000 2.445 6 Q HA 0.890 5.228 4.340 -0.003 0.000 0.281 6 Q C -0.746 175.263 176.000 0.014 0.000 1.101 6 Q CA -1.055 54.747 55.803 -0.003 0.000 0.833 6 Q CB 2.374 31.117 28.738 0.010 0.000 1.416 6 Q HN 0.455 nan 8.270 nan 0.000 0.451 7 S N -1.966 113.755 115.700 0.035 0.000 2.653 7 S HA 0.720 5.188 4.470 -0.003 0.000 0.264 7 S C -1.582 173.050 174.600 0.053 0.000 1.070 7 S CA -0.034 58.189 58.200 0.038 0.000 0.885 7 S CB 1.030 64.242 63.200 0.020 0.000 1.157 7 S HN 1.445 nan 8.310 nan 0.000 0.479 8 G N 0.249 109.077 108.800 0.046 0.000 2.324 8 G HA2 0.630 4.589 3.960 -0.003 0.000 0.293 8 G HA3 0.630 4.589 3.960 -0.003 0.000 0.293 8 G C -0.456 174.467 174.900 0.037 0.000 1.297 8 G CA 0.186 45.315 45.100 0.048 0.000 0.853 8 G HN 1.601 nan 8.290 nan 0.000 0.535 9 A N -0.576 122.263 122.820 0.032 0.000 2.561 9 A HA 0.506 4.824 4.320 -0.003 0.000 0.234 9 A C 0.908 178.514 177.584 0.038 0.000 1.055 9 A CA 1.369 53.424 52.037 0.029 0.000 0.756 9 A CB -0.006 19.008 19.000 0.023 0.000 0.986 9 A HN 0.744 nan 8.150 nan 0.000 0.505 10 E N 1.182 121.410 120.200 0.045 0.000 2.606 10 E HA 0.179 4.528 4.350 -0.003 0.000 0.224 10 E C -0.568 176.080 176.600 0.080 0.000 0.930 10 E CA -0.309 56.127 56.400 0.060 0.000 1.125 10 E CB 0.751 30.480 29.700 0.048 0.000 1.123 10 E HN 0.451 nan 8.360 nan 0.000 0.522 11 L N 2.745 124.019 121.223 0.084 0.000 2.457 11 L HA 0.414 4.752 4.340 -0.003 0.000 0.266 11 L C -1.129 175.809 176.870 0.114 0.000 0.979 11 L CA -0.786 54.128 54.840 0.124 0.000 0.857 11 L CB 1.576 43.718 42.059 0.139 0.000 1.213 11 L HN -0.064 nan 8.230 nan 0.000 0.418 12 V N 2.683 122.663 119.914 0.109 0.000 2.925 12 V HA 0.670 4.788 4.120 -0.003 0.000 0.311 12 V C 0.100 176.236 176.094 0.071 0.000 1.104 12 V CA -1.139 61.208 62.300 0.079 0.000 0.954 12 V CB 1.972 33.827 31.823 0.052 0.000 1.022 12 V HN 0.731 nan 8.190 nan 0.000 0.427 13 R N 1.801 122.330 120.500 0.048 0.000 2.861 13 R HA 0.466 4.805 4.340 -0.003 0.000 0.268 13 R C 0.555 176.871 176.300 0.028 0.000 1.027 13 R CA 0.635 56.753 56.100 0.030 0.000 1.163 13 R CB 0.324 30.633 30.300 0.015 0.000 1.060 13 R HN 1.210 nan 8.270 nan 0.000 0.483 14 A N 0.024 122.855 122.820 0.018 0.000 2.371 14 A HA 0.468 4.786 4.320 -0.003 0.000 0.257 14 A C 1.198 178.787 177.584 0.009 0.000 1.089 14 A CA 0.442 52.490 52.037 0.018 0.000 0.794 14 A CB 0.316 19.324 19.000 0.012 0.000 1.029 14 A HN 0.834 nan 8.150 nan 0.000 0.488 15 G N 0.402 109.207 108.800 0.008 0.000 2.199 15 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.254 15 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.254 15 G C 0.788 175.687 174.900 -0.002 0.000 0.982 15 G CA 1.150 46.250 45.100 0.000 0.000 0.632 15 G HN 2.026 nan 8.290 nan 0.000 0.529 16 S N -0.664 115.037 115.700 0.003 0.000 2.598 16 S HA 0.836 5.305 4.470 -0.003 0.000 0.267 16 S C 0.305 174.899 174.600 -0.009 0.000 1.189 16 S CA 0.606 58.806 58.200 -0.001 0.000 1.010 16 S CB 1.781 64.985 63.200 0.007 0.000 1.084 16 S HN 0.962 nan 8.310 nan 0.000 0.541 17 S N -0.706 114.985 115.700 -0.015 0.000 2.595 17 S HA 0.791 5.260 4.470 -0.003 0.000 0.281 17 S C -0.957 173.623 174.600 -0.033 0.000 1.117 17 S CA -0.447 57.734 58.200 -0.031 0.000 0.873 17 S CB 1.581 64.758 63.200 -0.040 0.000 1.108 17 S HN 1.418 nan 8.310 nan 0.000 0.477 18 V N -0.422 119.458 119.914 -0.056 0.000 3.049 18 V HA 0.780 4.899 4.120 -0.003 0.000 0.309 18 V C -1.341 174.703 176.094 -0.084 0.000 1.148 18 V CA -0.939 61.326 62.300 -0.058 0.000 0.990 18 V CB 1.901 33.689 31.823 -0.058 0.000 1.039 18 V HN 0.779 nan 8.190 nan 0.000 0.430 19 K N 3.146 123.516 120.400 -0.050 0.000 2.502 19 K HA 0.719 5.037 4.320 -0.003 0.000 0.254 19 K C -0.952 175.664 176.600 0.026 0.000 0.947 19 K CA -0.576 55.696 56.287 -0.026 0.000 0.834 19 K CB 1.780 34.280 32.500 -0.001 0.000 1.112 19 K HN 0.881 nan 8.250 nan 0.000 0.427 20 M N 2.129 121.718 119.600 -0.018 0.000 2.238 20 M HA 0.294 4.772 4.480 -0.003 0.000 0.350 20 M C -0.463 175.928 176.300 0.153 0.000 1.138 20 M CA -0.527 54.806 55.300 0.054 0.000 1.040 20 M CB 1.944 34.560 32.600 0.026 0.000 1.639 20 M HN 0.456 nan 8.290 nan 0.000 0.451 21 S N 1.683 117.452 115.700 0.115 0.000 2.508 21 S HA 0.375 4.843 4.470 -0.003 0.000 0.284 21 S C -0.843 173.773 174.600 0.026 0.000 1.192 21 S CA -0.724 57.442 58.200 -0.057 0.000 1.070 21 S CB 1.123 64.259 63.200 -0.106 0.000 1.004 21 S HN 0.835 nan 8.310 nan 0.000 0.493 22 c N 5.243 123.820 118.600 -0.038 0.000 2.386 22 c HA 0.514 5.083 4.570 -0.003 0.000 0.318 22 c C -0.234 173.784 174.090 -0.120 0.000 1.128 22 c CA -0.845 55.441 56.329 -0.072 0.000 1.438 22 c CB -0.778 41.620 42.510 -0.187 0.000 1.987 22 c HN 0.931 nan 8.230 nan 0.000 0.426 23 K N 4.335 124.664 120.400 -0.119 0.000 2.234 23 K HA 0.677 4.996 4.320 -0.003 0.000 0.277 23 K C -0.117 176.432 176.600 -0.086 0.000 1.038 23 K CA -0.074 56.127 56.287 -0.144 0.000 0.888 23 K CB 1.111 33.530 32.500 -0.135 0.000 1.091 23 K HN 0.827 nan 8.250 nan 0.000 0.467 24 A N 2.783 125.552 122.820 -0.084 0.000 2.290 24 A HA 0.456 4.774 4.320 -0.003 0.000 0.310 24 A C -0.671 176.809 177.584 -0.173 0.000 1.202 24 A CA -0.440 51.576 52.037 -0.034 0.000 0.837 24 A CB 1.288 20.378 19.000 0.151 0.000 1.139 24 A HN 0.603 nan 8.150 nan 0.000 0.509 25 S N 1.016 116.632 115.700 -0.141 0.000 2.549 25 S HA 0.669 5.138 4.470 -0.003 0.000 0.280 25 S C 0.555 175.097 174.600 -0.096 0.000 1.109 25 S CA 0.648 58.763 58.200 -0.143 0.000 0.905 25 S CB 1.293 64.441 63.200 -0.086 0.000 1.081 25 S HN 2.540 nan 8.310 nan 0.000 0.477 26 G N 1.637 110.390 108.800 -0.080 0.000 2.195 26 G HA2 -0.144 3.815 3.960 -0.003 0.000 0.224 26 G HA3 -0.144 3.815 3.960 -0.003 0.000 0.224 26 G C -0.298 174.659 174.900 0.095 0.000 0.990 26 G CA 0.704 45.803 45.100 -0.002 0.000 0.639 26 G HN 1.754 nan 8.290 nan 0.000 0.514 27 Y N -1.184 119.105 120.300 -0.020 0.000 2.829 27 Y HA 0.740 5.289 4.550 -0.003 0.000 0.322 27 Y C 0.036 175.991 175.900 0.092 0.000 1.357 27 Y CA -0.636 57.482 58.100 0.031 0.000 1.081 27 Y CB 0.486 38.942 38.460 -0.007 0.000 1.339 27 Y HN 0.578 nan 8.280 nan 0.000 0.469 28 T N -0.602 114.143 114.554 0.318 0.000 2.727 28 T HA 0.190 4.539 4.350 -0.003 0.000 0.298 28 T C 0.212 175.077 174.700 0.276 0.000 0.942 28 T CA -0.444 61.766 62.100 0.184 0.000 0.997 28 T CB 0.002 68.975 68.868 0.175 0.000 0.917 28 T HN 0.674 nan 8.240 nan 0.000 0.487 29 F N 3.792 123.671 119.950 -0.118 0.000 2.380 29 F HA -0.119 4.407 4.527 -0.003 0.000 0.299 29 F C 2.192 178.088 175.800 0.160 0.000 1.064 29 F CA 1.822 59.801 58.000 -0.034 0.000 1.432 29 F CB -0.164 38.758 39.000 -0.130 0.000 1.089 29 F HN 0.783 nan 8.300 nan 0.000 0.562 30 T N -4.970 109.671 114.554 0.145 0.000 3.092 30 T HA 0.145 4.493 4.350 -0.003 0.000 0.258 30 T C 1.493 176.208 174.700 0.025 0.000 1.031 30 T CA 0.514 62.643 62.100 0.048 0.000 0.925 30 T CB -0.068 68.850 68.868 0.082 0.000 1.036 30 T HN 0.074 nan 8.240 nan 0.000 0.544 31 S N 0.143 115.900 115.700 0.096 0.000 2.535 31 S HA 0.372 4.840 4.470 -0.003 0.000 0.214 31 S C -0.577 173.865 174.600 -0.263 0.000 0.980 31 S CA -0.352 57.809 58.200 -0.064 0.000 0.907 31 S CB -0.059 63.113 63.200 -0.046 0.000 0.790 31 S HN 0.629 nan 8.310 nan 0.000 0.510 32 Y N -0.136 120.150 120.300 -0.023 0.000 2.669 32 Y HA 0.660 5.208 4.550 -0.003 0.000 0.335 32 Y C 0.539 176.386 175.900 -0.087 0.000 1.116 32 Y CA -1.269 56.794 58.100 -0.061 0.000 1.081 32 Y CB 0.817 39.149 38.460 -0.213 0.000 1.297 32 Y HN 0.001 nan 8.280 nan 0.000 0.484 33 G N 0.531 109.455 108.800 0.208 0.000 2.432 33 G HA2 0.651 4.609 3.960 -0.003 0.000 0.331 33 G HA3 0.651 4.609 3.960 -0.003 0.000 0.331 33 G C -1.737 173.234 174.900 0.119 0.000 1.170 33 G CA -0.513 44.678 45.100 0.153 0.000 0.943 33 G HN 0.316 nan 8.290 nan 0.000 0.483 34 I N 0.418 121.007 120.570 0.033 0.000 2.607 34 I HA 0.442 4.610 4.170 -0.003 0.000 0.305 34 I C -0.305 175.795 176.117 -0.029 0.000 0.995 34 I CA -0.779 60.465 61.300 -0.092 0.000 1.148 34 I CB 2.355 40.282 38.000 -0.121 0.000 1.323 34 I HN 0.472 nan 8.210 nan 0.000 0.461 35 N N 2.858 121.342 118.700 -0.361 0.000 2.284 35 N HA 0.596 5.334 4.740 -0.003 0.000 0.289 35 N C -1.980 173.191 175.510 -0.566 0.000 1.179 35 N CA -0.516 52.333 53.050 -0.335 0.000 0.774 35 N CB 1.457 39.531 38.487 -0.688 0.000 1.548 35 N HN 0.336 nan 8.380 nan 0.000 0.473 36 W N 0.869 121.957 121.300 -0.353 0.000 2.600 36 W HA 0.639 5.297 4.660 -0.003 0.000 0.325 36 W C -1.016 175.365 176.519 -0.230 0.000 1.034 36 W CA -0.653 56.550 57.345 -0.237 0.000 1.226 36 W CB 1.195 30.540 29.460 -0.192 0.000 1.379 36 W HN 0.024 nan 8.180 nan 0.000 0.466 37 V N 3.568 123.575 119.914 0.154 0.000 2.555 37 V HA 0.439 4.557 4.120 -0.003 0.000 0.302 37 V C -0.061 176.225 176.094 0.320 0.000 1.038 37 V CA -1.511 60.912 62.300 0.206 0.000 0.887 37 V CB 1.676 33.673 31.823 0.290 0.000 0.991 37 V HN 0.410 nan 8.190 nan 0.000 0.434 38 K N 3.527 124.023 120.400 0.160 0.000 2.138 38 K HA 0.588 4.907 4.320 -0.003 0.000 0.263 38 K C -0.783 175.883 176.600 0.110 0.000 0.965 38 K CA -0.542 55.769 56.287 0.040 0.000 0.868 38 K CB 1.400 33.913 32.500 0.022 0.000 1.083 38 K HN 0.797 nan 8.250 nan 0.000 0.443 39 Q N 4.620 124.446 119.800 0.044 0.000 2.483 39 Q HA 0.205 4.544 4.340 -0.003 0.000 0.245 39 Q C -1.186 174.844 176.000 0.051 0.000 0.902 39 Q CA -0.597 55.279 55.803 0.121 0.000 0.767 39 Q CB 1.101 30.001 28.738 0.270 0.000 1.341 39 Q HN 0.579 nan 8.270 nan 0.000 0.453 40 R N 3.026 123.564 120.500 0.063 0.000 2.774 40 R HA 0.103 4.442 4.340 -0.003 0.000 0.269 40 R C -1.621 174.721 176.300 0.071 0.000 1.068 40 R CA -1.305 54.832 56.100 0.061 0.000 1.180 40 R CB 0.311 30.661 30.300 0.084 0.000 1.077 40 R HN 0.486 nan 8.270 nan 0.000 0.513 41 P HA -0.152 nan 4.420 nan 0.000 0.217 41 P C 0.410 177.754 177.300 0.073 0.000 1.148 41 P CA 1.260 64.407 63.100 0.078 0.000 0.834 41 P CB 0.110 31.863 31.700 0.087 0.000 0.783 42 G N -1.093 107.748 108.800 0.069 0.000 3.209 42 G HA2 0.409 4.367 3.960 -0.003 0.000 0.274 42 G HA3 0.409 4.367 3.960 -0.003 0.000 0.274 42 G C 0.468 175.405 174.900 0.062 0.000 0.850 42 G CA 0.397 45.535 45.100 0.062 0.000 1.907 42 G HN 0.500 nan 8.290 nan 0.000 0.591 43 Q N -0.147 119.689 119.800 0.061 0.000 1.011 43 Q HA 0.302 4.640 4.340 -0.003 0.000 0.449 43 Q C 1.387 177.424 176.000 0.061 0.000 1.034 43 Q CA 1.597 57.433 55.803 0.054 0.000 0.419 43 Q CB -1.282 27.479 28.738 0.039 0.000 5.307 43 Q HN 2.855 nan 8.270 nan 0.000 0.487 44 G N -2.364 106.466 108.800 0.051 0.000 2.767 44 G HA2 0.329 4.288 3.960 -0.003 0.000 0.686 44 G HA3 0.329 4.288 3.960 -0.003 0.000 0.686 44 G C -0.345 174.604 174.900 0.081 0.000 1.213 44 G CA -0.160 44.980 45.100 0.067 0.000 0.803 44 G HN 1.700 nan 8.290 nan 0.000 0.603 45 L N 1.051 122.331 121.223 0.095 0.000 2.325 45 L HA 0.642 4.981 4.340 -0.003 0.000 0.281 45 L C 0.181 177.172 176.870 0.202 0.000 1.004 45 L CA -0.826 54.090 54.840 0.126 0.000 0.823 45 L CB 2.032 44.153 42.059 0.104 0.000 1.236 45 L HN 0.734 nan 8.230 nan 0.000 0.415 46 E N 2.443 122.780 120.200 0.228 0.000 2.113 46 E HA 0.176 4.524 4.350 -0.003 0.000 0.273 46 E C -1.242 175.531 176.600 0.289 0.000 0.924 46 E CA -0.561 56.015 56.400 0.293 0.000 0.764 46 E CB 1.028 30.936 29.700 0.346 0.000 1.104 46 E HN 0.386 nan 8.360 nan 0.000 0.406 47 W N 6.397 127.815 121.300 0.196 0.000 2.238 47 W HA 0.299 4.957 4.660 -0.002 0.000 0.321 47 W C -0.345 176.242 176.519 0.112 0.000 1.293 47 W CA -0.213 57.232 57.345 0.167 0.000 1.204 47 W CB 0.465 30.049 29.460 0.207 0.000 1.167 47 W HN 0.654 nan 8.180 nan 0.000 0.553 48 I N 3.741 123.779 120.570 -0.887 0.000 4.300 48 I HA 0.445 4.613 4.170 -0.003 0.000 0.234 48 I C 1.336 176.572 176.117 -1.469 0.000 1.037 48 I CA 0.342 61.099 61.300 -0.905 0.000 1.620 48 I CB -0.466 37.081 38.000 -0.756 0.000 1.514 48 I HN 0.546 nan 8.210 nan 0.000 0.462 49 G N -1.209 106.799 108.800 -1.320 0.000 3.183 49 G HA2 0.487 4.446 3.960 -0.003 0.000 0.247 49 G HA3 0.487 4.446 3.960 -0.003 0.000 0.247 49 G C -2.131 172.591 174.900 -0.296 0.000 1.211 49 G CA -0.132 44.363 45.100 -1.008 0.000 0.835 49 G HN 0.114 nan 8.290 nan 0.000 0.604 50 Y N -0.241 119.949 120.300 -0.184 0.000 2.282 50 Y HA 0.534 5.082 4.550 -0.003 0.000 0.317 50 Y C -1.907 173.948 175.900 -0.075 0.000 1.236 50 Y CA -1.475 56.632 58.100 0.011 0.000 1.134 50 Y CB 0.903 39.495 38.460 0.221 0.000 1.267 50 Y HN 0.510 nan 8.280 nan 0.000 0.410 51 I N 6.543 127.002 120.570 -0.185 0.000 2.412 51 I HA 0.385 4.553 4.170 -0.003 0.000 0.296 51 I C -0.781 175.079 176.117 -0.428 0.000 0.987 51 I CA -0.470 60.676 61.300 -0.257 0.000 1.180 51 I CB 1.680 39.667 38.000 -0.022 0.000 1.340 51 I HN 0.902 nan 8.210 nan 0.000 0.455 52 N N 8.706 127.192 118.700 -0.357 0.000 2.706 52 N HA 0.364 5.102 4.740 -0.003 0.000 0.240 52 N C -2.462 172.975 175.510 -0.122 0.000 1.039 52 N CA -1.522 51.346 53.050 -0.304 0.000 0.888 52 N CB 1.335 39.640 38.487 -0.303 0.000 1.128 52 N HN 0.259 nan 8.380 nan 0.000 0.512 53 P HA 0.154 nan 4.420 nan 0.000 0.264 53 P C 0.372 177.647 177.300 -0.042 0.000 1.537 53 P CA 0.620 63.692 63.100 -0.047 0.000 1.189 53 P CB 0.592 32.166 31.700 -0.208 0.000 1.687 54 G N 4.212 113.001 108.800 -0.018 0.000 4.399 54 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.158 54 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.158 54 G C 0.346 175.216 174.900 -0.049 0.000 1.911 54 G CA -0.433 44.653 45.100 -0.024 0.000 0.926 54 G HN 0.415 nan 8.290 nan 0.000 0.292 55 N N 2.696 121.344 118.700 -0.086 0.000 2.455 55 N HA 0.341 5.080 4.740 -0.003 0.000 0.258 55 N C 1.081 176.465 175.510 -0.211 0.000 1.158 55 N CA 0.644 53.607 53.050 -0.144 0.000 0.893 55 N CB 0.355 38.749 38.487 -0.154 0.000 1.173 55 N HN 0.874 nan 8.380 nan 0.000 0.503 56 G N 1.896 110.636 108.800 -0.101 0.000 2.942 56 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.290 56 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.290 56 G C -0.179 174.753 174.900 0.053 0.000 0.295 56 G CA 1.231 46.318 45.100 -0.023 0.000 1.201 56 G HN 0.659 nan 8.290 nan 0.000 0.204 57 Y N -1.191 119.073 120.300 -0.059 0.000 2.958 57 Y HA 0.175 4.724 4.550 -0.002 0.000 0.390 57 Y C 0.017 175.837 175.900 -0.134 0.000 1.235 57 Y CA -0.116 57.949 58.100 -0.060 0.000 1.104 57 Y CB -0.398 38.045 38.460 -0.027 0.000 3.022 57 Y HN 1.631 nan 8.280 nan 0.000 0.361 58 T N 0.273 114.534 114.554 -0.489 0.000 2.572 58 T HA 0.786 5.134 4.350 -0.003 0.000 0.274 58 T C -1.239 173.025 174.700 -0.728 0.000 0.949 58 T CA -0.307 61.443 62.100 -0.583 0.000 1.126 58 T CB 2.059 70.636 68.868 -0.483 0.000 1.478 58 T HN 1.070 nan 8.240 nan 0.000 0.492 59 K N -0.018 120.072 120.400 -0.516 0.000 2.554 59 K HA 0.397 4.715 4.320 -0.003 0.000 0.292 59 K C -2.467 174.029 176.600 -0.174 0.000 1.117 59 K CA -0.301 55.870 56.287 -0.192 0.000 1.080 59 K CB -0.096 32.431 32.500 0.045 0.000 1.401 59 K HN 0.720 nan 8.250 nan 0.000 0.437 60 Y N 1.463 121.813 120.300 0.084 0.000 2.496 60 Y HA 0.422 4.971 4.550 -0.002 0.000 0.331 60 Y C 0.933 176.941 175.900 0.181 0.000 1.140 60 Y CA -0.706 57.415 58.100 0.035 0.000 1.166 60 Y CB 1.505 39.970 38.460 0.008 0.000 1.249 60 Y HN 0.590 nan 8.280 nan 0.000 0.479 61 N N 2.227 121.088 118.700 0.268 0.000 2.411 61 N HA -0.010 4.729 4.740 -0.003 0.000 0.259 61 N C -0.802 174.925 175.510 0.362 0.000 1.103 61 N CA -0.495 52.839 53.050 0.474 0.000 0.954 61 N CB 0.442 39.230 38.487 0.503 0.000 1.085 61 N HN 0.585 nan 8.380 nan 0.000 0.485 62 E N 2.813 123.186 120.200 0.288 0.000 2.608 62 E HA -0.151 4.197 4.350 -0.003 0.000 0.259 62 E C 0.989 177.664 176.600 0.126 0.000 0.951 62 E CA 1.056 57.558 56.400 0.170 0.000 0.945 62 E CB 0.922 30.703 29.700 0.136 0.000 0.916 62 E HN 0.886 nan 8.360 nan 0.000 0.477 63 K N 1.985 122.402 120.400 0.027 0.000 2.389 63 K HA -0.179 4.139 4.320 -0.003 0.000 0.422 63 K C 1.204 177.629 176.600 -0.291 0.000 0.421 63 K CA 0.950 57.154 56.287 -0.138 0.000 1.858 63 K CB -2.031 30.362 32.500 -0.178 0.000 0.688 63 K HN 0.283 nan 8.250 nan 0.000 0.392 64 F N 1.591 121.569 119.950 0.047 0.000 2.582 64 F HA 0.343 4.868 4.527 -0.003 0.000 0.290 64 F C 1.268 177.041 175.800 -0.046 0.000 1.115 64 F CA 0.754 58.764 58.000 0.017 0.000 1.445 64 F CB 0.600 39.619 39.000 0.032 0.000 1.126 64 F HN 0.357 nan 8.300 nan 0.000 0.574 65 K N 0.203 120.673 120.400 0.116 0.000 2.527 65 K HA 0.245 4.564 4.320 -0.003 0.000 0.278 65 K C 1.326 177.834 176.600 -0.153 0.000 0.981 65 K CA 1.166 57.400 56.287 -0.089 0.000 1.009 65 K CB 0.161 32.673 32.500 0.019 0.000 0.895 65 K HN 0.369 nan 8.250 nan 0.000 0.493 66 G N 3.126 111.759 108.800 -0.277 0.000 2.417 66 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.233 66 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.233 66 G C 0.914 175.727 174.900 -0.145 0.000 1.103 66 G CA 0.606 45.596 45.100 -0.182 0.000 0.647 66 G HN 0.663 nan 8.290 nan 0.000 0.512 67 K N 0.868 121.202 120.400 -0.110 0.000 2.354 67 K HA 0.247 4.566 4.320 -0.003 0.000 0.194 67 K C -0.093 176.465 176.600 -0.070 0.000 1.038 67 K CA 1.035 57.282 56.287 -0.067 0.000 1.052 67 K CB 0.347 32.834 32.500 -0.022 0.000 0.861 67 K HN 0.396 nan 8.250 nan 0.000 0.535 68 T N 0.629 115.115 114.554 -0.114 0.000 2.807 68 T HA 0.266 4.614 4.350 -0.003 0.000 0.279 68 T C -0.854 173.743 174.700 -0.172 0.000 0.993 68 T CA -0.433 61.607 62.100 -0.099 0.000 0.970 68 T CB 1.999 70.890 68.868 0.039 0.000 0.950 68 T HN -0.156 nan 8.240 nan 0.000 0.441 69 T N 3.879 118.388 114.554 -0.075 0.000 2.815 69 T HA 0.494 4.842 4.350 -0.003 0.000 0.289 69 T C -0.366 174.361 174.700 0.045 0.000 1.000 69 T CA -0.551 61.555 62.100 0.010 0.000 0.958 69 T CB 0.447 69.285 68.868 -0.050 0.000 0.944 69 T HN 0.355 nan 8.240 nan 0.000 0.442 70 L N 4.488 125.823 121.223 0.187 0.000 2.272 70 L HA 0.650 4.988 4.340 -0.003 0.000 0.289 70 L C 0.728 177.625 176.870 0.044 0.000 1.032 70 L CA -0.484 54.349 54.840 -0.011 0.000 0.810 70 L CB 1.201 43.166 42.059 -0.156 0.000 1.205 70 L HN 0.766 nan 8.230 nan 0.000 0.422 71 T N 0.452 115.050 114.554 0.073 0.000 2.812 71 T HA 0.789 5.137 4.350 -0.003 0.000 0.294 71 T C -0.872 173.971 174.700 0.239 0.000 1.159 71 T CA -0.808 61.365 62.100 0.120 0.000 1.008 71 T CB 2.301 71.210 68.868 0.068 0.000 1.289 71 T HN 0.304 nan 8.240 nan 0.000 0.514 72 V N -0.271 119.794 119.914 0.253 0.000 3.242 72 V HA 0.678 4.797 4.120 -0.003 0.000 0.298 72 V C -2.073 174.186 176.094 0.275 0.000 1.352 72 V CA -0.732 61.778 62.300 0.350 0.000 1.052 72 V CB 2.372 34.427 31.823 0.386 0.000 1.101 72 V HN 1.188 nan 8.190 nan 0.000 0.446 73 D N 2.712 123.263 120.400 0.250 0.000 2.440 73 D HA 0.402 5.040 4.640 -0.003 0.000 0.252 73 D C 0.681 176.997 176.300 0.026 0.000 1.180 73 D CA -0.386 53.698 54.000 0.140 0.000 0.894 73 D CB 1.815 42.721 40.800 0.175 0.000 1.111 73 D HN 0.571 nan 8.370 nan 0.000 0.544 74 K N 0.975 121.430 120.400 0.092 0.000 2.044 74 K HA -0.114 4.204 4.320 -0.003 0.000 0.210 74 K C 1.751 178.342 176.600 -0.016 0.000 1.049 74 K CA 1.140 57.488 56.287 0.102 0.000 0.927 74 K CB 0.048 32.632 32.500 0.140 0.000 0.713 74 K HN 0.256 nan 8.250 nan 0.000 0.443 75 S N 1.110 116.801 115.700 -0.014 0.000 2.370 75 S HA -0.123 4.345 4.470 -0.003 0.000 0.226 75 S C 2.015 176.565 174.600 -0.083 0.000 1.033 75 S CA 1.870 60.050 58.200 -0.034 0.000 1.011 75 S CB -0.190 63.000 63.200 -0.016 0.000 0.852 75 S HN 0.460 nan 8.310 nan 0.000 0.457 76 S N 0.357 115.990 115.700 -0.111 0.000 2.575 76 S HA 0.245 4.714 4.470 -0.003 0.000 0.215 76 S C 0.539 174.952 174.600 -0.312 0.000 0.966 76 S CA 0.135 58.246 58.200 -0.148 0.000 0.911 76 S CB -0.159 62.996 63.200 -0.074 0.000 0.780 76 S HN 0.193 nan 8.310 nan 0.000 0.514 77 S N 1.124 116.531 115.700 -0.489 0.000 3.491 77 S HA -0.128 4.341 4.470 -0.003 0.000 0.371 77 S C -0.120 173.732 174.600 -1.246 0.000 0.980 77 S CA 0.970 58.511 58.200 -1.099 0.000 1.204 77 S CB -2.093 60.728 63.200 -0.632 0.000 0.915 77 S HN 0.766 nan 8.310 nan 0.000 0.482 78 T N 1.339 115.355 114.554 -0.896 0.000 2.879 78 T HA 0.688 5.036 4.350 -0.003 0.000 0.290 78 T C 0.056 174.567 174.700 -0.314 0.000 0.993 78 T CA 0.068 61.828 62.100 -0.566 0.000 0.975 78 T CB 1.818 70.402 68.868 -0.472 0.000 0.981 78 T HN 0.546 nan 8.240 nan 0.000 0.439 79 A N 3.024 125.794 122.820 -0.083 0.000 2.295 79 A HA 0.882 5.200 4.320 -0.003 0.000 0.318 79 A C -1.479 176.146 177.584 0.067 0.000 1.134 79 A CA -0.529 51.653 52.037 0.242 0.000 0.827 79 A CB 0.582 19.858 19.000 0.461 0.000 1.136 79 A HN 0.790 nan 8.150 nan 0.000 0.493 80 Y N -0.301 120.137 120.300 0.230 0.000 2.553 80 Y HA 0.677 5.225 4.550 -0.003 0.000 0.347 80 Y C -0.058 175.657 175.900 -0.308 0.000 1.019 80 Y CA -0.682 57.438 58.100 0.034 0.000 1.032 80 Y CB 2.295 40.741 38.460 -0.024 0.000 1.284 80 Y HN 0.752 nan 8.280 nan 0.000 0.466 81 M N 2.678 121.983 119.600 -0.492 0.000 2.457 81 M HA 0.477 4.956 4.480 -0.003 0.000 0.300 81 M C -1.860 174.179 176.300 -0.436 0.000 1.141 81 M CA -0.520 54.294 55.300 -0.810 0.000 0.901 81 M CB 2.549 34.085 32.600 -1.774 0.000 1.687 81 M HN 0.837 nan 8.290 nan 0.000 0.449 82 Q N 5.128 124.735 119.800 -0.322 0.000 2.274 82 Q HA 0.505 4.844 4.340 -0.003 0.000 0.268 82 Q C -2.340 173.549 176.000 -0.185 0.000 1.015 82 Q CA -0.635 55.041 55.803 -0.213 0.000 0.775 82 Q CB 1.909 30.562 28.738 -0.142 0.000 1.256 82 Q HN 0.851 nan 8.270 nan 0.000 0.442 83 L N 4.183 125.301 121.223 -0.174 0.000 2.265 83 L HA 0.571 4.910 4.340 -0.003 0.000 0.289 83 L C 0.256 177.085 176.870 -0.069 0.000 1.033 83 L CA -0.556 54.215 54.840 -0.115 0.000 0.814 83 L CB 1.206 43.190 42.059 -0.124 0.000 1.203 83 L HN 0.591 nan 8.230 nan 0.000 0.423 84 R N 1.055 121.523 120.500 -0.054 0.000 2.541 84 R HA 0.365 4.704 4.340 -0.003 0.000 0.254 84 R C 0.843 177.130 176.300 -0.022 0.000 1.130 84 R CA -0.547 55.528 56.100 -0.042 0.000 1.152 84 R CB 0.886 31.156 30.300 -0.050 0.000 1.222 84 R HN 0.651 nan 8.270 nan 0.000 0.579 85 S N -0.152 115.537 115.700 -0.019 0.000 3.364 85 S HA -0.164 4.305 4.470 -0.003 0.000 0.361 85 S C 0.306 174.909 174.600 0.005 0.000 1.107 85 S CA 0.255 58.449 58.200 -0.010 0.000 1.029 85 S CB -1.658 61.533 63.200 -0.015 0.000 0.912 85 S HN 0.384 nan 8.310 nan 0.000 0.513 86 L N 1.485 122.715 121.223 0.011 0.000 2.653 86 L HA 0.013 4.351 4.340 -0.003 0.000 0.288 86 L C 1.288 178.178 176.870 0.034 0.000 1.243 86 L CA 0.907 55.767 54.840 0.032 0.000 0.906 86 L CB -0.208 41.871 42.059 0.033 0.000 1.154 86 L HN 0.549 nan 8.230 nan 0.000 0.498 87 T N -1.791 112.792 114.554 0.050 0.000 2.693 87 T HA 0.298 4.647 4.350 -0.003 0.000 0.278 87 T C 0.801 175.538 174.700 0.061 0.000 0.994 87 T CA -0.415 61.711 62.100 0.042 0.000 1.033 87 T CB 1.474 70.362 68.868 0.033 0.000 1.342 87 T HN 0.359 nan 8.240 nan 0.000 0.538 88 S N 0.448 116.178 115.700 0.050 0.000 2.406 88 S HA -0.067 4.402 4.470 -0.003 0.000 0.228 88 S C 1.825 176.471 174.600 0.077 0.000 1.020 88 S CA 1.045 59.281 58.200 0.059 0.000 0.965 88 S CB -0.456 62.765 63.200 0.035 0.000 0.798 88 S HN 0.862 nan 8.310 nan 0.000 0.488 89 E N 1.250 121.492 120.200 0.071 0.000 2.472 89 E HA -0.170 4.178 4.350 -0.003 0.000 0.200 89 E C 0.211 176.889 176.600 0.129 0.000 1.046 89 E CA 0.844 57.294 56.400 0.083 0.000 0.871 89 E CB -0.118 29.617 29.700 0.059 0.000 0.806 89 E HN 0.384 nan 8.360 nan 0.000 0.533 90 D N 0.715 121.207 120.400 0.154 0.000 2.346 90 D HA 0.030 4.669 4.640 -0.003 0.000 0.206 90 D C -0.027 176.430 176.300 0.263 0.000 1.001 90 D CA 0.173 54.318 54.000 0.242 0.000 0.871 90 D CB 0.337 41.271 40.800 0.222 0.000 0.943 90 D HN -0.012 nan 8.370 nan 0.000 0.518 91 S N 1.030 116.842 115.700 0.186 0.000 2.506 91 S HA 0.399 4.868 4.470 -0.003 0.000 0.291 91 S C 0.287 174.972 174.600 0.142 0.000 1.230 91 S CA -0.213 58.095 58.200 0.181 0.000 1.107 91 S CB 0.602 63.895 63.200 0.155 0.000 0.942 91 S HN 0.334 nan 8.310 nan 0.000 0.502 92 A N 2.958 125.856 122.820 0.129 0.000 2.515 92 A HA 0.660 4.978 4.320 -0.003 0.000 0.292 92 A C -1.034 176.465 177.584 -0.142 0.000 1.065 92 A CA -0.665 51.345 52.037 -0.045 0.000 0.641 92 A CB 0.684 19.575 19.000 -0.182 0.000 1.306 92 A HN 0.700 nan 8.150 nan 0.000 0.441 93 V N 0.784 120.570 119.914 -0.212 0.000 2.432 93 V HA 0.674 4.792 4.120 -0.003 0.000 0.275 93 V C -1.585 174.259 176.094 -0.415 0.000 1.043 93 V CA -0.247 61.910 62.300 -0.239 0.000 0.925 93 V CB 0.557 32.248 31.823 -0.220 0.000 0.985 93 V HN 0.676 nan 8.190 nan 0.000 0.466 94 Y N 7.060 127.299 120.300 -0.101 0.000 2.328 94 Y HA 0.669 5.217 4.550 -0.003 0.000 0.337 94 Y C -0.259 175.622 175.900 -0.032 0.000 0.966 94 Y CA -0.624 57.527 58.100 0.084 0.000 1.136 94 Y CB 1.375 39.947 38.460 0.187 0.000 1.170 94 Y HN 0.593 nan 8.280 nan 0.000 0.470 95 F N 1.892 122.001 119.950 0.265 0.000 2.483 95 F HA 0.714 5.239 4.527 -0.003 0.000 0.329 95 F C 0.170 175.869 175.800 -0.167 0.000 1.064 95 F CA -1.807 56.279 58.000 0.144 0.000 0.986 95 F CB 0.948 40.173 39.000 0.375 0.000 1.218 95 F HN 0.482 nan 8.300 nan 0.000 0.484 96 c N 0.372 118.822 118.600 -0.250 0.000 2.614 96 c HA 1.023 5.592 4.570 -0.003 0.000 0.320 96 c C -0.420 173.280 174.090 -0.650 0.000 1.200 96 c CA -0.920 54.916 56.329 -0.822 0.000 1.700 96 c CB 0.600 42.337 42.510 -1.287 0.000 2.275 96 c HN 1.186 nan 8.230 nan 0.000 0.492 97 A N 2.069 124.384 122.820 -0.841 0.000 2.572 97 A HA 0.849 5.167 4.320 -0.003 0.000 0.295 97 A C -0.964 176.264 177.584 -0.593 0.000 1.072 97 A CA -0.621 50.902 52.037 -0.857 0.000 0.691 97 A CB 1.274 19.256 19.000 -1.697 0.000 1.291 97 A HN 1.024 nan 8.150 nan 0.000 0.404 98 R N 1.035 121.320 120.500 -0.359 0.000 2.312 98 R HA 0.518 4.856 4.340 -0.003 0.000 0.311 98 R C -0.227 175.985 176.300 -0.147 0.000 1.004 98 R CA 0.151 56.107 56.100 -0.240 0.000 0.902 98 R CB 0.850 30.970 30.300 -0.300 0.000 1.073 98 R HN 0.875 nan 8.270 nan 0.000 0.457 99 S N 2.669 118.361 115.700 -0.014 0.000 2.457 99 S HA 0.377 4.846 4.470 -0.003 0.000 0.289 99 S C 0.030 174.744 174.600 0.189 0.000 1.163 99 S CA -0.865 57.406 58.200 0.118 0.000 1.078 99 S CB 1.689 64.994 63.200 0.174 0.000 0.987 99 S HN 0.271 nan 8.310 nan 0.000 0.482 100 V N 3.169 123.040 119.914 -0.071 0.000 3.109 100 V HA 0.346 4.464 4.120 -0.003 0.000 0.317 100 V C 0.522 176.679 176.094 0.105 0.000 1.074 100 V CA -0.616 61.714 62.300 0.050 0.000 1.033 100 V CB 1.364 33.059 31.823 -0.214 0.000 1.111 100 V HN 1.004 nan 8.190 nan 0.000 0.458 101 Y N 1.926 122.290 120.300 0.106 0.000 2.269 101 Y HA 0.219 4.768 4.550 -0.003 0.000 0.279 101 Y C 0.519 176.528 175.900 0.181 0.000 1.118 101 Y CA 0.593 58.674 58.100 -0.032 0.000 1.145 101 Y CB -0.172 38.200 38.460 -0.146 0.000 1.081 101 Y HN 0.548 nan 8.280 nan 0.000 0.501 102 Y N 0.997 121.391 120.300 0.156 0.000 2.514 102 Y HA -0.141 4.407 4.550 -0.003 0.000 0.097 102 Y C 0.591 176.257 175.900 -0.390 0.000 1.707 102 Y CA 0.396 58.511 58.100 0.026 0.000 1.414 102 Y CB -0.472 38.031 38.460 0.071 0.000 2.058 102 Y HN 0.755 nan 8.280 nan 0.000 0.256 103 G N 3.768 111.809 108.800 -1.264 0.000 2.869 103 G HA2 0.324 4.283 3.960 -0.003 0.000 0.261 103 G HA3 0.324 4.283 3.960 -0.003 0.000 0.261 103 G C 1.273 175.775 174.900 -0.662 0.000 0.468 103 G CA 1.322 45.868 45.100 -0.922 0.000 1.141 103 G HN 2.524 nan 8.290 nan 0.000 0.235 104 G N 1.486 110.017 108.800 -0.448 0.000 3.487 104 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.295 104 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.295 104 G C 0.591 175.217 174.900 -0.458 0.000 1.454 104 G CA 1.103 46.006 45.100 -0.328 0.000 1.039 104 G HN 2.053 nan 8.290 nan 0.000 0.624 105 S N -1.623 113.751 115.700 -0.545 0.000 2.790 105 S HA 0.663 5.132 4.470 -0.003 0.000 0.292 105 S C -0.872 173.425 174.600 -0.505 0.000 1.197 105 S CA -0.520 57.326 58.200 -0.590 0.000 0.851 105 S CB 0.643 63.747 63.200 -0.159 0.000 1.217 105 S HN 0.720 nan 8.310 nan 0.000 0.526 106 Y N 1.267 121.523 120.300 -0.074 0.000 2.511 106 Y HA 0.392 4.941 4.550 -0.002 0.000 0.347 106 Y C 0.208 176.150 175.900 0.071 0.000 1.257 106 Y CA 0.239 58.349 58.100 0.017 0.000 1.469 106 Y CB 0.114 38.557 38.460 -0.029 0.000 1.353 106 Y HN 0.681 nan 8.280 nan 0.000 0.617 107 Y N -1.772 118.575 120.300 0.078 0.000 2.565 107 Y HA 0.550 5.098 4.550 -0.003 0.000 0.330 107 Y C -2.085 173.901 175.900 0.145 0.000 1.150 107 Y CA -2.349 55.692 58.100 -0.099 0.000 1.055 107 Y CB 0.344 38.744 38.460 -0.099 0.000 1.337 107 Y HN 0.264 nan 8.280 nan 0.000 0.457 108 F N 3.718 123.698 119.950 0.049 0.000 2.438 108 F HA 0.237 4.762 4.527 -0.003 0.000 0.360 108 F C 0.904 176.734 175.800 0.051 0.000 1.118 108 F CA -1.445 56.519 58.000 -0.061 0.000 1.164 108 F CB 0.522 39.459 39.000 -0.104 0.000 1.131 108 F HN 0.741 nan 8.300 nan 0.000 0.527 109 D N 1.521 121.952 120.400 0.051 0.000 2.277 109 D HA -0.062 4.577 4.640 -0.003 0.000 0.209 109 D C -0.290 175.891 176.300 -0.199 0.000 0.970 109 D CA 0.786 54.758 54.000 -0.047 0.000 0.874 109 D CB -0.178 40.540 40.800 -0.137 0.000 0.982 109 D HN 0.354 nan 8.370 nan 0.000 0.504 110 Y N -1.188 119.140 120.300 0.047 0.000 2.406 110 Y HA 0.446 4.995 4.550 -0.003 0.000 0.340 110 Y C -0.998 174.928 175.900 0.044 0.000 0.975 110 Y CA -1.216 56.952 58.100 0.114 0.000 1.056 110 Y CB 1.533 39.991 38.460 -0.005 0.000 1.210 110 Y HN -0.225 nan 8.280 nan 0.000 0.448 111 W N 1.400 122.786 121.300 0.143 0.000 2.666 111 W HA 0.689 5.347 4.660 -0.003 0.000 0.334 111 W C 0.387 176.974 176.519 0.114 0.000 1.051 111 W CA -1.142 56.266 57.345 0.105 0.000 1.224 111 W CB 1.602 31.127 29.460 0.107 0.000 1.405 111 W HN 0.692 nan 8.180 nan 0.000 0.513 112 G N 1.006 109.963 108.800 0.262 0.000 2.572 112 G HA2 0.254 4.212 3.960 -0.003 0.000 0.261 112 G HA3 0.254 4.212 3.960 -0.003 0.000 0.261 112 G C 0.263 175.311 174.900 0.248 0.000 1.197 112 G CA -0.448 44.749 45.100 0.161 0.000 0.870 112 G HN 0.570 nan 8.290 nan 0.000 0.548 113 Q N -0.034 119.843 119.800 0.129 0.000 2.364 113 Q HA 0.279 4.618 4.340 -0.003 0.000 0.207 113 Q C 1.291 177.256 176.000 -0.058 0.000 0.970 113 Q CA 0.637 56.495 55.803 0.090 0.000 0.888 113 Q CB -0.295 28.467 28.738 0.041 0.000 0.951 113 Q HN 1.383 nan 8.270 nan 0.000 0.469 114 G N -0.025 108.706 108.800 -0.115 0.000 3.153 114 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.686 114 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.686 114 G C -0.558 174.227 174.900 -0.193 0.000 0.995 114 G CA -0.309 44.572 45.100 -0.364 0.000 0.783 114 G HN 0.093 nan 8.290 nan 0.000 0.551 115 T N 3.085 117.611 114.554 -0.046 0.000 2.771 115 T HA 0.591 4.940 4.350 -0.003 0.000 0.291 115 T C 0.928 175.668 174.700 0.066 0.000 0.954 115 T CA 0.332 62.452 62.100 0.033 0.000 1.045 115 T CB 1.025 69.955 68.868 0.103 0.000 0.917 115 T HN 0.724 nan 8.240 nan 0.000 0.484 116 T N 4.149 118.726 114.554 0.039 0.000 2.889 116 T HA 0.494 4.843 4.350 -0.003 0.000 0.291 116 T C -0.508 174.268 174.700 0.128 0.000 0.995 116 T CA -0.512 61.627 62.100 0.064 0.000 1.092 116 T CB 0.621 69.504 68.868 0.024 0.000 0.954 116 T HN 0.268 nan 8.240 nan 0.000 0.506 117 L N 3.167 124.504 121.223 0.190 0.000 2.386 117 L HA 0.710 5.049 4.340 -0.003 0.000 0.271 117 L C -0.279 176.700 176.870 0.182 0.000 0.993 117 L CA -0.286 54.674 54.840 0.201 0.000 0.819 117 L CB 2.146 44.386 42.059 0.303 0.000 1.294 117 L HN 0.677 nan 8.230 nan 0.000 0.414 118 T N 4.128 118.779 114.554 0.163 0.000 2.963 118 T HA 0.462 4.810 4.350 -0.003 0.000 0.328 118 T C -0.906 173.909 174.700 0.191 0.000 1.048 118 T CA -0.461 61.752 62.100 0.187 0.000 1.033 118 T CB 0.412 69.402 68.868 0.203 0.000 1.010 118 T HN 0.364 nan 8.240 nan 0.000 0.469 119 V N 4.947 124.960 119.914 0.166 0.000 2.352 119 V HA 0.489 4.607 4.120 -0.003 0.000 0.253 119 V C 0.714 176.879 176.094 0.118 0.000 1.083 119 V CA -0.067 62.310 62.300 0.129 0.000 0.993 119 V CB -0.127 31.759 31.823 0.105 0.000 1.111 119 V HN 0.932 nan 8.190 nan 0.000 0.490 120 S N 3.060 118.834 115.700 0.124 0.000 2.704 120 S HA 0.655 5.123 4.470 -0.003 0.000 0.296 120 S C 0.684 175.280 174.600 -0.008 0.000 1.138 120 S CA 0.130 58.364 58.200 0.057 0.000 0.875 120 S CB 2.338 65.608 63.200 0.117 0.000 1.151 120 S HN 0.750 nan 8.310 nan 0.000 0.500 121 S N 0.472 116.108 115.700 -0.106 0.000 2.733 121 S HA 0.540 5.009 4.470 -0.003 0.000 0.247 121 S C 0.652 175.136 174.600 -0.193 0.000 1.043 121 S CA 0.169 58.308 58.200 -0.101 0.000 1.066 121 S CB -0.048 63.103 63.200 -0.081 0.000 1.045 121 S HN 1.006 nan 8.310 nan 0.000 0.586 122 A N 2.330 124.902 122.820 -0.413 0.000 2.387 122 A HA 0.575 4.894 4.320 -0.003 0.000 0.251 122 A C 0.201 177.548 177.584 -0.394 0.000 1.113 122 A CA 0.136 51.791 52.037 -0.637 0.000 0.794 122 A CB 0.243 18.323 19.000 -1.533 0.000 1.069 122 A HN 0.248 nan 8.150 nan 0.000 0.506 123 K N 0.246 120.507 120.400 -0.231 0.000 2.371 123 K HA 0.387 4.705 4.320 -0.003 0.000 0.251 123 K C -0.731 176.017 176.600 0.245 0.000 0.934 123 K CA -0.468 55.843 56.287 0.041 0.000 0.798 123 K CB 1.621 34.136 32.500 0.024 0.000 1.204 123 K HN 0.700 nan 8.250 nan 0.000 0.427 124 T N 1.814 116.568 114.554 0.334 0.000 2.750 124 T HA -0.006 4.342 4.350 -0.003 0.000 0.277 124 T C 0.401 175.279 174.700 0.296 0.000 0.996 124 T CA 0.820 63.142 62.100 0.370 0.000 1.195 124 T CB -0.153 68.843 68.868 0.213 0.000 0.963 124 T HN 0.463 nan 8.240 nan 0.000 0.516 125 T N 5.092 119.868 114.554 0.371 0.000 2.937 125 T HA 0.476 4.825 4.350 -0.003 0.000 0.297 125 T C -2.812 172.050 174.700 0.271 0.000 0.991 125 T CA -2.205 60.050 62.100 0.258 0.000 0.990 125 T CB 1.148 70.129 68.868 0.188 0.000 0.991 125 T HN 0.129 nan 8.240 nan 0.000 0.440 126 P HA 0.253 nan 4.420 nan 0.000 0.269 126 P C -2.675 174.661 177.300 0.061 0.000 1.217 126 P CA -1.009 62.194 63.100 0.170 0.000 0.783 126 P CB 0.047 31.824 31.700 0.129 0.000 0.898 127 P HA 0.173 nan 4.420 nan 0.000 0.294 127 P C -0.996 176.259 177.300 -0.076 0.000 1.294 127 P CA -0.379 62.712 63.100 -0.015 0.000 0.827 127 P CB 0.973 32.619 31.700 -0.091 0.000 0.992 128 S N 1.337 116.959 115.700 -0.130 0.000 2.523 128 S HA 0.330 4.799 4.470 -0.003 0.000 0.275 128 S C 0.303 174.592 174.600 -0.519 0.000 1.281 128 S CA -0.540 57.470 58.200 -0.317 0.000 1.050 128 S CB 0.452 63.422 63.200 -0.385 0.000 0.937 128 S HN 0.228 nan 8.310 nan 0.000 0.492 129 V N 4.395 124.020 119.914 -0.483 0.000 2.417 129 V HA 0.476 4.594 4.120 -0.003 0.000 0.291 129 V C -1.253 174.642 176.094 -0.331 0.000 1.024 129 V CA -0.659 61.419 62.300 -0.370 0.000 0.861 129 V CB 0.462 32.186 31.823 -0.165 0.000 0.985 129 V HN 0.773 nan 8.190 nan 0.000 0.436 130 Y N 5.292 125.616 120.300 0.039 0.000 2.462 130 Y HA 0.592 5.141 4.550 -0.003 0.000 0.346 130 Y C -2.373 173.565 175.900 0.064 0.000 0.976 130 Y CA -3.313 54.814 58.100 0.045 0.000 1.044 130 Y CB 2.087 40.574 38.460 0.045 0.000 1.230 130 Y HN 0.405 nan 8.280 nan 0.000 0.455 131 P HA 0.248 nan 4.420 nan 0.000 0.278 131 P C -1.110 176.294 177.300 0.174 0.000 1.238 131 P CA -0.257 62.955 63.100 0.187 0.000 0.794 131 P CB 1.623 33.411 31.700 0.148 0.000 0.955 132 L N 2.435 123.764 121.223 0.177 0.000 2.377 132 L HA 0.592 4.930 4.340 -0.003 0.000 0.270 132 L C 0.196 177.130 176.870 0.107 0.000 0.991 132 L CA -0.594 54.327 54.840 0.135 0.000 0.851 132 L CB 0.774 42.921 42.059 0.146 0.000 1.218 132 L HN 0.463 nan 8.230 nan 0.000 0.420 133 A N 4.022 126.888 122.820 0.076 0.000 2.356 133 A HA 0.868 5.187 4.320 -0.003 0.000 0.323 133 A C -1.537 176.070 177.584 0.038 0.000 1.119 133 A CA -1.301 50.769 52.037 0.056 0.000 0.790 133 A CB 0.694 19.726 19.000 0.053 0.000 1.273 133 A HN 0.608 nan 8.150 nan 0.000 0.452 134 P HA -0.281 nan 4.420 nan 0.000 0.232 134 P C 1.201 178.511 177.300 0.017 0.000 1.135 134 P CA 3.264 66.375 63.100 0.018 0.000 0.969 134 P CB 0.075 31.784 31.700 0.014 0.000 0.777 135 G N -3.003 105.807 108.800 0.017 0.000 3.299 135 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.251 135 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.251 135 G C 0.670 175.575 174.900 0.009 0.000 1.741 135 G CA 0.151 45.258 45.100 0.013 0.000 1.151 135 G HN 0.242 nan 8.290 nan 0.000 0.561 136 S N 2.418 118.122 115.700 0.007 0.000 3.237 136 S HA 0.357 4.826 4.470 -0.003 0.000 0.255 136 S C 1.804 176.407 174.600 0.005 0.000 1.127 136 S CA 1.798 60.001 58.200 0.005 0.000 1.254 136 S CB -1.108 62.094 63.200 0.003 0.000 1.022 136 S HN 2.234 nan 8.310 nan 0.000 0.477 137 A N 1.024 123.848 122.820 0.007 0.000 1.696 137 A HA -0.348 3.970 4.320 -0.003 0.000 0.226 137 A C 1.266 178.853 177.584 0.006 0.000 0.363 137 A CA 1.357 53.398 52.037 0.007 0.000 1.098 137 A CB -2.247 16.756 19.000 0.005 0.000 1.457 137 A HN 1.504 nan 8.150 nan 0.000 0.714 138 A N 0.869 123.692 122.820 0.005 0.000 2.569 138 A HA 0.361 4.679 4.320 -0.003 0.000 0.288 138 A C 1.154 178.740 177.584 0.004 0.000 1.326 138 A CA 1.244 53.283 52.037 0.004 0.000 0.978 138 A CB -0.446 18.556 19.000 0.003 0.000 1.054 138 A HN 1.455 nan 8.150 nan 0.000 0.558 139 Q N 3.023 122.825 119.800 0.004 0.000 0.745 139 Q HA -0.190 4.148 4.340 -0.003 0.000 0.857 139 Q C 0.662 176.663 176.000 0.002 0.000 0.886 139 Q CA 2.696 58.501 55.803 0.003 0.000 0.861 139 Q CB -1.183 27.556 28.738 0.002 0.000 0.911 139 Q HN 1.157 nan 8.270 nan 0.000 0.200 140 T N -4.503 110.051 114.554 0.001 0.000 5.213 140 T HA 0.073 4.422 4.350 -0.003 0.000 0.328 140 T C -0.703 173.997 174.700 -0.000 0.000 0.896 140 T CA -0.219 61.881 62.100 0.001 0.000 0.504 140 T CB -1.540 67.328 68.868 0.001 0.000 0.646 140 T HN 0.729 nan 8.240 nan 0.000 0.345 141 N N 2.962 121.662 118.700 -0.000 0.000 2.524 141 N HA -0.204 4.534 4.740 -0.003 0.000 0.329 141 N C 0.610 176.119 175.510 -0.001 0.000 1.153 141 N CA 1.580 54.629 53.050 -0.000 0.000 0.804 141 N CB -0.732 37.755 38.487 0.000 0.000 1.031 141 N HN 1.191 nan 8.380 nan 0.000 0.574 142 S N -0.191 115.508 115.700 -0.003 0.000 7.321 142 S HA -0.043 4.426 4.470 -0.003 0.000 0.042 142 S C -0.374 174.222 174.600 -0.006 0.000 1.498 142 S CA -0.146 58.052 58.200 -0.004 0.000 1.011 142 S CB -0.359 62.839 63.200 -0.003 0.000 1.006 142 S HN 0.334 nan 8.310 nan 0.000 0.538 143 M N 1.692 121.287 119.600 -0.008 0.000 2.690 143 M HA 0.864 5.343 4.480 -0.003 0.000 0.302 143 M C -1.012 175.280 176.300 -0.013 0.000 1.234 143 M CA -0.666 54.626 55.300 -0.013 0.000 0.853 143 M CB 1.743 34.334 32.600 -0.014 0.000 1.748 143 M HN 0.627 nan 8.290 nan 0.000 0.469 144 V N 0.553 120.454 119.914 -0.021 0.000 2.841 144 V HA 0.673 4.791 4.120 -0.003 0.000 0.310 144 V C -1.021 175.051 176.094 -0.036 0.000 1.090 144 V CA -0.117 62.171 62.300 -0.020 0.000 0.930 144 V CB 2.464 34.279 31.823 -0.015 0.000 1.014 144 V HN 0.955 nan 8.190 nan 0.000 0.425 145 T N 7.638 122.175 114.554 -0.028 0.000 2.797 145 T HA 0.703 5.051 4.350 -0.003 0.000 0.279 145 T C -0.583 174.095 174.700 -0.037 0.000 0.991 145 T CA -0.176 61.898 62.100 -0.042 0.000 0.979 145 T CB 0.957 69.818 68.868 -0.012 0.000 0.943 145 T HN 0.538 nan 8.240 nan 0.000 0.444 146 L N 1.621 122.794 121.223 -0.084 0.000 2.309 146 L HA 0.933 5.271 4.340 -0.003 0.000 0.261 146 L C 0.630 177.475 176.870 -0.041 0.000 1.021 146 L CA -0.963 53.853 54.840 -0.040 0.000 0.823 146 L CB 2.239 44.270 42.059 -0.048 0.000 1.366 146 L HN 0.784 nan 8.230 nan 0.000 0.423 147 G N -1.048 107.823 108.800 0.117 0.000 3.086 147 G HA2 0.597 4.556 3.960 -0.003 0.000 0.282 147 G HA3 0.597 4.556 3.960 -0.003 0.000 0.282 147 G C -2.100 173.097 174.900 0.494 0.000 1.343 147 G CA -0.441 44.819 45.100 0.267 0.000 0.895 147 G HN 0.630 nan 8.290 nan 0.000 0.557 148 c N -0.290 118.587 118.600 0.462 0.000 2.752 148 c HA 0.666 5.234 4.570 -0.003 0.000 0.360 148 c C -1.253 172.964 174.090 0.213 0.000 1.081 148 c CA -0.700 55.812 56.329 0.306 0.000 1.272 148 c CB 0.231 42.851 42.510 0.184 0.000 1.754 148 c HN 0.831 nan 8.230 nan 0.000 0.483 149 L N 6.577 127.897 121.223 0.161 0.000 2.325 149 L HA 0.896 5.234 4.340 -0.003 0.000 0.278 149 L C -0.818 176.072 176.870 0.033 0.000 1.023 149 L CA -0.013 54.907 54.840 0.134 0.000 0.811 149 L CB 1.891 44.063 42.059 0.190 0.000 1.249 149 L HN 0.522 nan 8.230 nan 0.000 0.431 150 V N 4.959 124.900 119.914 0.045 0.000 2.447 150 V HA 0.531 4.650 4.120 -0.003 0.000 0.292 150 V C -0.321 175.817 176.094 0.074 0.000 1.021 150 V CA -0.763 61.542 62.300 0.009 0.000 0.850 150 V CB 1.171 33.027 31.823 0.054 0.000 1.005 150 V HN 0.791 nan 8.190 nan 0.000 0.426 151 K N 2.635 123.027 120.400 -0.012 0.000 2.340 151 K HA 0.681 4.999 4.320 -0.003 0.000 0.244 151 K C 0.716 177.331 176.600 0.025 0.000 0.973 151 K CA 0.016 56.316 56.287 0.022 0.000 0.828 151 K CB 1.964 34.482 32.500 0.030 0.000 1.226 151 K HN 1.061 nan 8.250 nan 0.000 0.437 152 G N 2.797 111.594 108.800 -0.005 0.000 2.338 152 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.296 152 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.296 152 G C -0.685 174.248 174.900 0.056 0.000 1.040 152 G CA 1.165 46.265 45.100 -0.000 0.000 1.004 152 G HN 0.637 nan 8.290 nan 0.000 0.509 153 Y N -2.190 118.133 120.300 0.039 0.000 2.650 153 Y HA 0.894 5.443 4.550 -0.002 0.000 0.331 153 Y C -0.432 175.613 175.900 0.243 0.000 1.082 153 Y CA -2.646 55.444 58.100 -0.017 0.000 1.171 153 Y CB 1.628 39.870 38.460 -0.364 0.000 1.326 153 Y HN 0.539 nan 8.280 nan 0.000 0.513 154 F N 2.322 122.486 119.950 0.356 0.000 2.686 154 F HA 0.455 4.981 4.527 -0.001 0.000 0.315 154 F C -2.993 173.070 175.800 0.438 0.000 1.088 154 F CA -1.583 56.655 58.000 0.397 0.000 1.034 154 F CB 1.862 41.017 39.000 0.258 0.000 1.280 154 F HN 0.454 nan 8.300 nan 0.000 0.463 155 P HA 0.283 nan 4.420 nan 0.000 0.346 155 P C -0.922 176.292 177.300 -0.143 0.000 1.306 155 P CA -0.061 62.462 63.100 -0.960 0.000 0.778 155 P CB 1.233 32.271 31.700 -1.103 0.000 1.710 156 E N -0.242 119.742 120.200 -0.359 0.000 2.312 156 E HA 0.309 4.657 4.350 -0.003 0.000 0.259 156 E C -1.693 174.820 176.600 -0.144 0.000 1.122 156 E CA -1.237 55.043 56.400 -0.200 0.000 0.922 156 E CB -0.153 29.337 29.700 -0.350 0.000 1.109 156 E HN 0.453 nan 8.360 nan 0.000 0.442 157 P HA 0.410 nan 4.420 nan 0.000 0.338 157 P C -0.925 176.274 177.300 -0.167 0.000 1.273 157 P CA -0.504 62.524 63.100 -0.121 0.000 0.778 157 P CB 1.023 32.666 31.700 -0.094 0.000 1.452 158 V N -1.225 118.577 119.914 -0.186 0.000 2.808 158 V HA 0.340 4.458 4.120 -0.003 0.000 0.308 158 V C -0.379 175.632 176.094 -0.138 0.000 1.099 158 V CA -0.351 61.806 62.300 -0.239 0.000 0.920 158 V CB 2.063 33.634 31.823 -0.421 0.000 1.014 158 V HN 0.533 nan 8.190 nan 0.000 0.425 159 T N 3.909 118.387 114.554 -0.127 0.000 2.756 159 T HA 0.589 4.938 4.350 -0.003 0.000 0.290 159 T C -0.550 174.078 174.700 -0.119 0.000 0.985 159 T CA -0.216 61.824 62.100 -0.100 0.000 0.955 159 T CB 1.088 69.903 68.868 -0.088 0.000 0.930 159 T HN 0.386 nan 8.240 nan 0.000 0.451 160 V N 3.840 123.692 119.914 -0.104 0.000 2.409 160 V HA 0.714 4.833 4.120 -0.003 0.000 0.291 160 V C 0.284 176.284 176.094 -0.157 0.000 1.020 160 V CA -0.642 61.563 62.300 -0.157 0.000 0.848 160 V CB 1.723 33.490 31.823 -0.094 0.000 0.990 160 V HN 0.882 nan 8.190 nan 0.000 0.430 161 T N 3.855 118.243 114.554 -0.276 0.000 2.903 161 T HA 0.682 5.030 4.350 -0.003 0.000 0.299 161 T C -2.073 172.399 174.700 -0.380 0.000 1.093 161 T CA -0.350 61.639 62.100 -0.184 0.000 1.002 161 T CB 1.273 70.090 68.868 -0.086 0.000 1.127 161 T HN 0.537 nan 8.240 nan 0.000 0.488 162 W N 2.594 123.888 121.300 -0.009 0.000 2.587 162 W HA 0.494 5.152 4.660 -0.003 0.000 0.324 162 W C 0.347 176.863 176.519 -0.005 0.000 1.040 162 W CA -0.574 56.769 57.345 -0.004 0.000 1.222 162 W CB 0.789 30.248 29.460 -0.002 0.000 1.381 162 W HN 0.747 nan 8.180 nan 0.000 0.483 163 N N 2.003 120.821 118.700 0.197 0.000 2.705 163 N HA -0.293 4.445 4.740 -0.003 0.000 0.255 163 N C 0.941 176.489 175.510 0.063 0.000 1.008 163 N CA 1.780 54.898 53.050 0.114 0.000 0.742 163 N CB -1.501 37.058 38.487 0.120 0.000 0.906 163 N HN 0.779 nan 8.380 nan 0.000 0.541 164 S N -3.891 111.824 115.700 0.025 0.000 3.011 164 S HA -0.267 4.201 4.470 -0.003 0.000 0.278 164 S C 1.379 175.988 174.600 0.014 0.000 1.300 164 S CA 2.209 60.410 58.200 0.003 0.000 1.248 164 S CB -1.549 61.654 63.200 0.005 0.000 1.517 164 S HN 2.144 nan 8.310 nan 0.000 0.685 165 G N -0.802 108.025 108.800 0.046 0.000 2.229 165 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.189 165 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.189 165 G C 0.813 175.746 174.900 0.054 0.000 1.000 165 G CA 0.526 45.657 45.100 0.051 0.000 0.663 165 G HN 1.216 nan 8.290 nan 0.000 0.493 166 S N -0.564 115.169 115.700 0.055 0.000 2.399 166 S HA 0.101 4.569 4.470 -0.003 0.000 0.231 166 S C 0.905 175.533 174.600 0.048 0.000 1.022 166 S CA 0.751 58.976 58.200 0.043 0.000 0.983 166 S CB -0.007 63.217 63.200 0.039 0.000 0.803 166 S HN 0.355 nan 8.310 nan 0.000 0.480 167 L N 2.243 123.515 121.223 0.081 0.000 2.283 167 L HA 0.305 4.644 4.340 -0.003 0.000 0.287 167 L C 1.003 177.911 176.870 0.063 0.000 1.073 167 L CA -0.003 54.876 54.840 0.065 0.000 0.822 167 L CB 0.875 42.995 42.059 0.103 0.000 1.186 167 L HN 0.146 nan 8.230 nan 0.000 0.436 168 S N 0.893 116.600 115.700 0.013 0.000 2.663 168 S HA 0.186 4.654 4.470 -0.003 0.000 0.247 168 S C 0.813 175.385 174.600 -0.047 0.000 1.074 168 S CA 0.092 58.293 58.200 0.002 0.000 0.955 168 S CB 0.088 63.289 63.200 0.002 0.000 0.901 168 S HN 0.488 nan 8.310 nan 0.000 0.505 169 S N 0.718 116.382 115.700 -0.059 0.000 2.584 169 S HA 0.519 4.987 4.470 -0.003 0.000 0.273 169 S C 1.041 175.562 174.600 -0.131 0.000 1.311 169 S CA 0.602 58.751 58.200 -0.086 0.000 1.034 169 S CB 0.255 63.418 63.200 -0.062 0.000 0.939 169 S HN 1.680 nan 8.310 nan 0.000 0.513 170 G N 2.203 110.901 108.800 -0.170 0.000 2.221 170 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.265 170 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.265 170 G C -0.233 174.495 174.900 -0.287 0.000 1.041 170 G CA 0.222 45.198 45.100 -0.206 0.000 0.807 170 G HN 0.936 nan 8.290 nan 0.000 0.502 171 V N 1.807 121.513 119.914 -0.347 0.000 2.409 171 V HA 0.519 4.637 4.120 -0.003 0.000 0.291 171 V C -0.221 175.639 176.094 -0.389 0.000 1.020 171 V CA -1.039 61.082 62.300 -0.298 0.000 0.848 171 V CB 1.705 33.450 31.823 -0.130 0.000 0.990 171 V HN 0.379 nan 8.190 nan 0.000 0.430 172 H N 2.455 121.469 119.070 -0.094 0.000 2.638 172 H HA 0.397 4.952 4.556 -0.003 0.000 0.317 172 H C -0.401 174.790 175.328 -0.229 0.000 1.006 172 H CA -0.348 55.562 56.048 -0.229 0.000 1.222 172 H CB 1.932 31.493 29.762 -0.335 0.000 1.419 172 H HN 0.500 nan 8.280 nan 0.000 0.489 173 T N 5.449 119.943 114.554 -0.100 0.000 2.753 173 T HA 0.248 4.596 4.350 -0.003 0.000 0.297 173 T C 0.268 174.893 174.700 -0.124 0.000 0.981 173 T CA -0.468 61.630 62.100 -0.003 0.000 0.956 173 T CB -0.196 68.706 68.868 0.056 0.000 0.936 173 T HN 0.189 nan 8.240 nan 0.000 0.463 174 F N 4.218 124.251 119.950 0.137 0.000 2.399 174 F HA 0.361 4.887 4.527 -0.001 0.000 0.342 174 F C -1.625 174.237 175.800 0.104 0.000 1.106 174 F CA -2.393 55.672 58.000 0.108 0.000 1.196 174 F CB 0.113 39.169 39.000 0.093 0.000 1.163 174 F HN 0.342 nan 8.300 nan 0.000 0.547 175 P HA 0.105 nan 4.420 nan 0.000 0.267 175 P C -0.827 176.607 177.300 0.223 0.000 1.200 175 P CA -0.229 62.987 63.100 0.193 0.000 0.772 175 P CB 0.444 32.240 31.700 0.160 0.000 0.855 176 A N 2.596 125.548 122.820 0.220 0.000 2.386 176 A HA 0.471 4.789 4.320 -0.003 0.000 0.248 176 A C 0.087 177.819 177.584 0.246 0.000 1.082 176 A CA -0.144 52.048 52.037 0.258 0.000 0.789 176 A CB -0.109 19.088 19.000 0.328 0.000 1.025 176 A HN 0.450 nan 8.150 nan 0.000 0.490 177 V N 0.202 120.224 119.914 0.180 0.000 2.823 177 V HA 0.568 4.686 4.120 -0.003 0.000 0.312 177 V C -0.211 175.868 176.094 -0.025 0.000 1.072 177 V CA -0.915 61.440 62.300 0.092 0.000 0.937 177 V CB 1.535 33.388 31.823 0.049 0.000 1.013 177 V HN 0.705 nan 8.190 nan 0.000 0.430 178 L N 3.473 124.609 121.223 -0.145 0.000 2.385 178 L HA 0.383 4.722 4.340 -0.003 0.000 0.285 178 L C 1.706 178.454 176.870 -0.204 0.000 1.125 178 L CA 0.595 55.227 54.840 -0.346 0.000 0.890 178 L CB 0.628 42.462 42.059 -0.376 0.000 1.251 178 L HN 1.108 nan 8.230 nan 0.000 0.445 179 Q N 2.385 122.077 119.800 -0.179 0.000 1.813 179 Q HA -0.026 4.312 4.340 -0.003 0.000 0.261 179 Q C 0.831 176.762 176.000 -0.114 0.000 0.975 179 Q CA 1.488 57.225 55.803 -0.109 0.000 0.881 179 Q CB -0.224 28.466 28.738 -0.080 0.000 0.924 179 Q HN 0.594 nan 8.270 nan 0.000 0.425 180 S N -0.311 115.318 115.700 -0.119 0.000 2.542 180 S HA 0.484 4.952 4.470 -0.003 0.000 0.245 180 S C 0.285 174.800 174.600 -0.142 0.000 1.325 180 S CA 0.699 58.833 58.200 -0.109 0.000 1.176 180 S CB 0.409 63.565 63.200 -0.073 0.000 1.045 180 S HN 1.106 nan 8.310 nan 0.000 0.481 181 D N 1.153 121.444 120.400 -0.181 0.000 2.921 181 D HA -0.195 4.444 4.640 -0.003 0.000 0.202 181 D C 0.166 176.313 176.300 -0.256 0.000 1.082 181 D CA 1.948 55.813 54.000 -0.224 0.000 1.014 181 D CB -1.899 38.781 40.800 -0.200 0.000 1.120 181 D HN 0.527 nan 8.370 nan 0.000 0.416 182 L N -1.854 119.239 121.223 -0.217 0.000 2.313 182 L HA 0.803 5.141 4.340 -0.003 0.000 0.268 182 L C 0.007 176.687 176.870 -0.317 0.000 1.010 182 L CA -1.283 53.466 54.840 -0.152 0.000 0.814 182 L CB 1.775 43.785 42.059 -0.081 0.000 1.304 182 L HN 0.251 nan 8.230 nan 0.000 0.441 183 Y N -0.523 119.558 120.300 -0.365 0.000 2.419 183 Y HA 0.535 5.084 4.550 -0.001 0.000 0.328 183 Y C 0.170 175.709 175.900 -0.602 0.000 1.162 183 Y CA -0.380 57.388 58.100 -0.554 0.000 1.174 183 Y CB 2.137 40.051 38.460 -0.909 0.000 1.228 183 Y HN 0.360 nan 8.280 nan 0.000 0.473 184 T N 4.217 118.701 114.554 -0.117 0.000 3.032 184 T HA 0.630 4.978 4.350 -0.003 0.000 0.312 184 T C -1.570 173.204 174.700 0.124 0.000 1.078 184 T CA -0.673 61.429 62.100 0.004 0.000 1.028 184 T CB 1.019 69.889 68.868 0.004 0.000 1.091 184 T HN 0.497 nan 8.240 nan 0.000 0.457 185 L N 0.594 121.939 121.223 0.203 0.000 2.491 185 L HA 1.061 5.399 4.340 -0.003 0.000 0.254 185 L C -0.512 176.480 176.870 0.203 0.000 1.048 185 L CA -0.907 54.063 54.840 0.218 0.000 0.855 185 L CB 1.656 43.875 42.059 0.268 0.000 1.466 185 L HN 0.647 nan 8.230 nan 0.000 0.409 186 S N -0.703 115.145 115.700 0.247 0.000 2.618 186 S HA 0.891 5.359 4.470 -0.003 0.000 0.277 186 S C -0.877 173.962 174.600 0.399 0.000 1.138 186 S CA -0.323 58.035 58.200 0.264 0.000 0.844 186 S CB 1.475 64.795 63.200 0.200 0.000 1.127 186 S HN 1.173 nan 8.310 nan 0.000 0.474 187 S N 1.029 116.974 115.700 0.407 0.000 2.672 187 S HA 0.699 5.168 4.470 -0.003 0.000 0.291 187 S C -0.499 174.419 174.600 0.530 0.000 1.145 187 S CA -0.398 58.096 58.200 0.490 0.000 1.013 187 S CB 1.003 64.501 63.200 0.497 0.000 1.017 187 S HN 1.311 nan 8.310 nan 0.000 0.487 188 S N 3.276 119.194 115.700 0.363 0.000 2.690 188 S HA 0.893 5.362 4.470 -0.003 0.000 0.291 188 S C -0.384 174.090 174.600 -0.211 0.000 1.138 188 S CA -0.624 57.654 58.200 0.128 0.000 1.013 188 S CB 1.601 64.922 63.200 0.201 0.000 1.053 188 S HN 1.120 nan 8.310 nan 0.000 0.539 189 V N 0.487 120.124 119.914 -0.461 0.000 3.087 189 V HA 0.759 4.878 4.120 -0.003 0.000 0.306 189 V C -1.369 174.515 176.094 -0.349 0.000 1.187 189 V CA -0.228 61.692 62.300 -0.632 0.000 0.999 189 V CB 2.238 33.229 31.823 -1.386 0.000 1.049 189 V HN 1.165 nan 8.190 nan 0.000 0.431 190 T N 4.401 118.802 114.554 -0.255 0.000 2.881 190 T HA 0.735 5.083 4.350 -0.003 0.000 0.290 190 T C -0.863 173.763 174.700 -0.124 0.000 1.000 190 T CA -0.244 61.767 62.100 -0.147 0.000 0.978 190 T CB 1.415 70.235 68.868 -0.081 0.000 0.997 190 T HN 1.369 nan 8.240 nan 0.000 0.443 191 V N 1.222 121.081 119.914 -0.091 0.000 3.078 191 V HA 0.817 4.936 4.120 -0.003 0.000 0.311 191 V C -3.103 172.967 176.094 -0.039 0.000 1.138 191 V CA -3.199 59.063 62.300 -0.063 0.000 1.007 191 V CB 1.707 33.495 31.823 -0.058 0.000 1.045 191 V HN 0.509 nan 8.190 nan 0.000 0.432 192 P HA 0.187 nan 4.420 nan 0.000 0.270 192 P C 0.667 177.958 177.300 -0.014 0.000 1.221 192 P CA 0.275 63.364 63.100 -0.018 0.000 0.788 192 P CB 0.453 32.145 31.700 -0.013 0.000 0.904 193 S N -0.576 115.118 115.700 -0.009 0.000 2.562 193 S HA -0.071 4.397 4.470 -0.003 0.000 0.221 193 S C 1.740 176.338 174.600 -0.002 0.000 0.975 193 S CA 0.890 59.087 58.200 -0.006 0.000 0.918 193 S CB -0.693 62.505 63.200 -0.003 0.000 0.772 193 S HN 0.610 nan 8.310 nan 0.000 0.531 194 S N 1.977 117.675 115.700 -0.003 0.000 2.406 194 S HA 0.072 4.540 4.470 -0.003 0.000 0.228 194 S C -1.057 173.544 174.600 0.002 0.000 1.020 194 S CA 0.401 58.601 58.200 -0.000 0.000 0.965 194 S CB -1.341 61.858 63.200 -0.001 0.000 0.798 194 S HN 0.312 nan 8.310 nan 0.000 0.488 195 P HA 0.070 nan 4.420 nan 0.000 0.200 195 P C 0.561 177.865 177.300 0.008 0.000 1.186 195 P CA 0.363 63.465 63.100 0.004 0.000 0.896 195 P CB 0.017 31.716 31.700 -0.001 0.000 0.729 196 R N 0.719 121.223 120.500 0.007 0.000 2.491 196 R HA 0.067 4.406 4.340 -0.003 0.000 0.283 196 R C -1.423 174.884 176.300 0.012 0.000 1.072 196 R CA -0.923 55.185 56.100 0.014 0.000 1.048 196 R CB -0.094 30.215 30.300 0.015 0.000 0.983 196 R HN 0.191 nan 8.270 nan 0.000 0.450 197 P HA -0.088 nan 4.420 nan 0.000 0.227 197 P C 1.191 178.505 177.300 0.022 0.000 1.161 197 P CA 0.553 63.667 63.100 0.023 0.000 0.788 197 P CB 0.209 31.924 31.700 0.024 0.000 0.822 198 S N 0.200 115.910 115.700 0.017 0.000 2.426 198 S HA -0.232 4.237 4.470 -0.003 0.000 0.253 198 S C 0.855 175.466 174.600 0.018 0.000 1.104 198 S CA 1.450 59.659 58.200 0.015 0.000 1.158 198 S CB -0.656 62.551 63.200 0.011 0.000 1.043 198 S HN 0.305 nan 8.310 nan 0.000 0.443 199 E N 0.476 120.687 120.200 0.019 0.000 2.202 199 E HA 0.369 4.718 4.350 -0.003 0.000 0.272 199 E C -0.765 175.855 176.600 0.033 0.000 0.951 199 E CA -0.460 55.954 56.400 0.023 0.000 0.813 199 E CB 1.653 31.364 29.700 0.019 0.000 1.151 199 E HN 0.212 nan 8.360 nan 0.000 0.398 200 T N 1.488 116.066 114.554 0.040 0.000 2.884 200 T HA 0.222 4.570 4.350 -0.003 0.000 0.298 200 T C -0.354 174.392 174.700 0.077 0.000 0.998 200 T CA -0.348 61.784 62.100 0.054 0.000 1.124 200 T CB 0.570 69.467 68.868 0.049 0.000 0.931 200 T HN 0.072 nan 8.240 nan 0.000 0.531 201 V N 4.318 124.295 119.914 0.105 0.000 2.407 201 V HA 0.463 4.582 4.120 -0.003 0.000 0.291 201 V C -0.024 176.211 176.094 0.236 0.000 1.018 201 V CA -0.662 61.741 62.300 0.172 0.000 0.842 201 V CB 1.778 33.689 31.823 0.146 0.000 0.996 201 V HN 1.002 nan 8.190 nan 0.000 0.426 202 T N 3.719 118.421 114.554 0.247 0.000 2.881 202 T HA 0.370 4.718 4.350 -0.003 0.000 0.290 202 T C -0.204 174.494 174.700 -0.004 0.000 1.000 202 T CA -0.466 61.716 62.100 0.137 0.000 0.978 202 T CB 1.165 70.063 68.868 0.050 0.000 0.997 202 T HN 0.858 nan 8.240 nan 0.000 0.443 203 c N 2.784 121.182 118.600 -0.336 0.000 2.369 203 c HA 0.671 5.239 4.570 -0.003 0.000 0.358 203 c C 0.182 173.988 174.090 -0.473 0.000 1.274 203 c CA -1.306 54.477 56.329 -0.909 0.000 1.935 203 c CB -1.116 40.474 42.510 -1.534 0.000 2.431 203 c HN 0.893 nan 8.230 nan 0.000 0.545 204 N N 1.731 120.175 118.700 -0.427 0.000 2.707 204 N HA 0.459 5.198 4.740 -0.003 0.000 0.235 204 N C -0.322 175.038 175.510 -0.249 0.000 1.028 204 N CA -0.451 52.448 53.050 -0.251 0.000 0.906 204 N CB 1.461 39.847 38.487 -0.168 0.000 1.131 204 N HN 0.845 nan 8.380 nan 0.000 0.509 205 V N 0.299 120.077 119.914 -0.226 0.000 2.617 205 V HA 0.949 5.068 4.120 -0.003 0.000 0.298 205 V C -0.153 175.857 176.094 -0.140 0.000 1.048 205 V CA -0.581 61.604 62.300 -0.191 0.000 0.964 205 V CB 1.175 32.887 31.823 -0.185 0.000 1.004 205 V HN 0.574 nan 8.190 nan 0.000 0.466 206 A N 3.562 126.306 122.820 -0.127 0.000 2.515 206 A HA 0.699 5.017 4.320 -0.003 0.000 0.298 206 A C -0.902 176.641 177.584 -0.069 0.000 1.059 206 A CA -0.564 51.419 52.037 -0.090 0.000 0.698 206 A CB 1.447 20.395 19.000 -0.086 0.000 1.289 206 A HN 1.322 nan 8.150 nan 0.000 0.404 207 H N 3.211 122.175 119.070 -0.176 0.000 2.761 207 H HA 0.281 4.836 4.556 -0.002 0.000 0.263 207 H C -2.338 172.907 175.328 -0.139 0.000 1.292 207 H CA -1.826 54.097 56.048 -0.209 0.000 1.540 207 H CB 1.543 31.169 29.762 -0.228 0.000 1.569 207 H HN 0.354 nan 8.280 nan 0.000 0.510 208 P HA -0.234 nan 4.420 nan 0.000 0.217 208 P C 1.524 178.600 177.300 -0.374 0.000 1.158 208 P CA 2.417 65.367 63.100 -0.252 0.000 0.887 208 P CB 0.147 31.736 31.700 -0.186 0.000 0.792 209 A N -0.311 122.140 122.820 -0.615 0.000 1.997 209 A HA -0.225 4.093 4.320 -0.003 0.000 0.221 209 A C 2.045 179.421 177.584 -0.346 0.000 1.172 209 A CA 2.507 54.257 52.037 -0.480 0.000 0.645 209 A CB -1.443 17.274 19.000 -0.472 0.000 0.813 209 A HN 0.393 nan 8.150 nan 0.000 0.454 210 S N -1.925 113.523 115.700 -0.419 0.000 2.575 210 S HA 0.358 4.827 4.470 -0.003 0.000 0.237 210 S C 0.545 175.110 174.600 -0.058 0.000 0.975 210 S CA 0.807 58.949 58.200 -0.097 0.000 0.960 210 S CB -0.328 62.946 63.200 0.123 0.000 0.822 210 S HN 1.368 nan 8.310 nan 0.000 0.472 211 S N 0.866 116.503 115.700 -0.105 0.000 3.477 211 S HA -0.163 4.305 4.470 -0.003 0.000 0.371 211 S C -0.151 174.430 174.600 -0.033 0.000 0.965 211 S CA 0.950 59.111 58.200 -0.065 0.000 1.239 211 S CB -1.962 61.212 63.200 -0.044 0.000 0.918 211 S HN 0.740 nan 8.310 nan 0.000 0.498 212 T N 3.578 118.117 114.554 -0.024 0.000 2.788 212 T HA 0.427 4.776 4.350 -0.003 0.000 0.296 212 T C -0.405 174.283 174.700 -0.020 0.000 1.009 212 T CA -0.577 61.525 62.100 0.004 0.000 0.949 212 T CB 1.241 70.144 68.868 0.058 0.000 0.946 212 T HN 0.287 nan 8.240 nan 0.000 0.453 213 K N 3.641 124.023 120.400 -0.030 0.000 2.292 213 K HA 0.719 5.038 4.320 -0.003 0.000 0.257 213 K C -1.553 175.021 176.600 -0.044 0.000 0.940 213 K CA -0.678 55.582 56.287 -0.044 0.000 0.811 213 K CB 1.633 34.108 32.500 -0.041 0.000 1.120 213 K HN 0.404 nan 8.250 nan 0.000 0.428 214 V N 2.872 122.749 119.914 -0.062 0.000 2.969 214 V HA 0.324 4.442 4.120 -0.003 0.000 0.304 214 V C -1.429 174.616 176.094 -0.082 0.000 1.192 214 V CA -0.993 61.270 62.300 -0.062 0.000 0.962 214 V CB 2.429 34.214 31.823 -0.064 0.000 1.045 214 V HN 0.725 nan 8.190 nan 0.000 0.428 215 D N 2.977 123.338 120.400 -0.065 0.000 2.420 215 D HA 0.328 4.967 4.640 -0.003 0.000 0.255 215 D C -0.633 175.638 176.300 -0.048 0.000 1.185 215 D CA -0.562 53.395 54.000 -0.071 0.000 0.904 215 D CB 2.109 42.880 40.800 -0.049 0.000 1.102 215 D HN 0.315 nan 8.370 nan 0.000 0.534 216 K N 2.076 122.438 120.400 -0.065 0.000 2.281 216 K HA 0.175 4.494 4.320 -0.003 0.000 0.272 216 K C -0.192 176.416 176.600 0.013 0.000 1.048 216 K CA -0.651 55.628 56.287 -0.014 0.000 0.898 216 K CB 0.816 33.314 32.500 -0.004 0.000 1.128 216 K HN 0.103 nan 8.250 nan 0.000 0.460 217 K N 4.596 125.020 120.400 0.040 0.000 2.237 217 K HA 0.190 4.509 4.320 -0.003 0.000 0.270 217 K C -0.386 176.273 176.600 0.099 0.000 1.015 217 K CA -0.443 55.886 56.287 0.070 0.000 0.949 217 K CB 0.551 33.083 32.500 0.054 0.000 0.976 217 K HN 0.512 nan 8.250 nan 0.000 0.472 218 I N 6.326 126.974 120.570 0.131 0.000 2.313 218 I HA 0.095 4.263 4.170 -0.003 0.000 0.286 218 I C 0.191 176.364 176.117 0.092 0.000 1.091 218 I CA -0.623 60.758 61.300 0.135 0.000 1.216 218 I CB 0.263 38.377 38.000 0.191 0.000 1.434 218 I HN 0.395 nan 8.210 nan 0.000 0.487 219 V N 5.344 125.302 119.914 0.074 0.000 2.973 219 V HA 0.667 4.786 4.120 -0.003 0.000 0.314 219 V C -2.204 173.920 176.094 0.049 0.000 1.066 219 V CA -1.643 60.690 62.300 0.054 0.000 1.021 219 V CB 0.647 32.498 31.823 0.045 0.000 1.076 219 V HN 0.390 nan 8.190 nan 0.000 0.462 220 P HA 0.482 nan 4.420 nan 0.000 0.286 220 P C -0.048 177.268 177.300 0.027 0.000 1.293 220 P CA -0.163 62.955 63.100 0.030 0.000 0.770 220 P CB 0.231 31.945 31.700 0.024 0.000 1.206 221 R N -1.188 119.324 120.500 0.021 0.000 4.101 221 R HA -0.149 4.189 4.340 -0.003 0.000 0.334 221 R C -0.492 175.818 176.300 0.016 0.000 0.241 221 R CA 1.432 57.541 56.100 0.016 0.000 1.103 221 R CB -1.981 28.327 30.300 0.014 0.000 1.122 221 R HN 0.597 nan 8.270 nan 0.000 0.500 222 D N 0.000 120.406 120.400 0.010 0.000 6.856 222 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 222 D CA 0.000 54.003 54.000 0.005 0.000 0.868 222 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683