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 3kgd_1_C DATA FIRST_RESID 2 DATA SEQUENCE MKRMIALDGA QGEGGGQILR SALSLSMITG QPFTITSIRA GRAKPGLLRQ DATA SEQUENCE HLTAVKAATE ICGATVEGAE LGSQRLLFRP GTVRGGDYRF AIGSAGSCTL DATA SEQUENCE VLQTVLPALW FADGPSRVEV SGGTDNPSAP PADFIRRVLE PLLAKIGIHQ DATA SEQUENCE QTTLLRHGFY PAGGGVVATE VSPVASFNTL QLGERGNIVQ MRGEVLLAGV DATA SEQUENCE PRHVAEREIA TLAGSFSLHE QNIHNLPRDQ GPGNTVSLEV ESENITERFF DATA SEQUENCE VVGEKRVSAE VVAAQLVKEV KRYLASTAAV GEYLADQLVL PMALAGAGEF DATA SEQUENCE TVAHPSCHLL TNIAVVERFL PVRFSLIETD GVTRVSIE 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.322 176.300 0.036 0.000 1.140 2 M CA 0.000 55.321 55.300 0.035 0.000 0.988 2 M CB 0.000 32.629 32.600 0.048 0.000 1.302 3 K N -0.388 120.027 120.400 0.025 0.000 2.491 3 K HA 0.529 4.849 4.320 -0.000 0.000 0.211 3 K C 0.661 177.270 176.600 0.015 0.000 1.210 3 K CA 0.942 57.240 56.287 0.020 0.000 1.003 3 K CB 0.660 33.166 32.500 0.011 0.000 1.009 3 K HN 0.775 nan 8.250 nan 0.000 0.577 4 R N 0.509 121.014 120.500 0.010 0.000 2.489 4 R HA 0.640 4.980 4.340 -0.000 0.000 0.287 4 R C 0.372 176.673 176.300 0.000 0.000 1.053 4 R CA 0.112 56.211 56.100 -0.001 0.000 1.036 4 R CB -0.662 29.630 30.300 -0.014 0.000 0.966 4 R HN 0.545 nan 8.270 nan 0.000 0.432 5 M N 3.273 122.873 119.600 0.001 0.000 2.217 5 M HA 0.316 4.796 4.480 -0.000 0.000 0.352 5 M C -0.604 175.689 176.300 -0.012 0.000 1.376 5 M CA -0.251 55.056 55.300 0.012 0.000 1.107 5 M CB 0.252 32.858 32.600 0.011 0.000 1.723 5 M HN 0.621 nan 8.290 nan 0.000 0.461 6 I N 4.980 125.541 120.570 -0.014 0.000 2.365 6 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 6 I C -0.082 176.039 176.117 0.007 0.000 1.004 6 I CA -0.682 60.558 61.300 -0.101 0.000 1.311 6 I CB 1.243 39.017 38.000 -0.377 0.000 1.401 6 I HN 0.819 nan 8.210 nan 0.000 0.491 7 A N 8.257 131.068 122.820 -0.016 0.000 2.271 7 A HA 0.783 5.103 4.320 -0.000 0.000 0.317 7 A C -0.671 176.924 177.584 0.018 0.000 1.245 7 A CA -0.444 51.610 52.037 0.028 0.000 0.857 7 A CB 0.507 19.513 19.000 0.011 0.000 1.175 7 A HN 0.679 nan 8.150 nan 0.000 0.512 8 L N 1.572 122.834 121.223 0.064 0.000 2.342 8 L HA 0.478 4.818 4.340 -0.000 0.000 0.271 8 L C -0.658 176.237 176.870 0.041 0.000 1.008 8 L CA -1.004 53.859 54.840 0.039 0.000 0.818 8 L CB 2.066 44.154 42.059 0.048 0.000 1.296 8 L HN 0.675 nan 8.230 nan 0.000 0.427 9 D N 0.878 121.289 120.400 0.019 0.000 2.233 9 D HA 0.333 4.973 4.640 -0.000 0.000 0.240 9 D C 0.530 176.836 176.300 0.010 0.000 1.074 9 D CA -0.297 53.712 54.000 0.015 0.000 0.838 9 D CB 2.078 42.881 40.800 0.006 0.000 1.124 9 D HN 0.623 nan 8.370 nan 0.000 0.475 10 G N 2.131 110.937 108.800 0.011 0.000 3.502 10 G HA2 0.375 4.335 3.960 -0.000 0.000 0.267 10 G HA3 0.375 4.335 3.960 -0.000 0.000 0.267 10 G C 0.639 175.535 174.900 -0.007 0.000 1.090 10 G CA 0.246 45.346 45.100 -0.001 0.000 0.795 10 G HN 0.527 nan 8.290 nan 0.000 0.535 11 A N -0.240 122.579 122.820 -0.002 0.000 2.382 11 A HA 0.248 4.568 4.320 -0.000 0.000 0.228 11 A C 1.766 179.349 177.584 -0.002 0.000 1.217 11 A CA 0.021 52.058 52.037 -0.001 0.000 0.923 11 A CB 0.141 19.143 19.000 0.003 0.000 0.979 11 A HN 0.311 nan 8.150 nan 0.000 0.515 12 Q N 0.105 119.903 119.800 -0.003 0.000 2.482 12 Q HA 0.331 4.671 4.340 -0.000 0.000 0.209 12 Q C 0.570 176.567 176.000 -0.005 0.000 0.961 12 Q CA 0.452 56.252 55.803 -0.004 0.000 0.945 12 Q CB 0.118 28.853 28.738 -0.004 0.000 1.012 12 Q HN 0.716 nan 8.270 nan 0.000 0.515 13 G N 0.717 109.513 108.800 -0.006 0.000 2.465 13 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.681 13 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.681 13 G C -0.457 174.437 174.900 -0.009 0.000 1.340 13 G CA -0.774 44.323 45.100 -0.005 0.000 0.884 13 G HN 0.075 nan 8.290 nan 0.000 0.650 14 E N -1.846 118.349 120.200 -0.009 0.000 2.971 14 E HA -0.224 4.126 4.350 -0.000 0.000 0.278 14 E C 1.636 178.197 176.600 -0.066 0.000 1.009 14 E CA 2.020 58.410 56.400 -0.016 0.000 0.862 14 E CB -1.643 28.075 29.700 0.030 0.000 1.436 14 E HN 1.783 nan 8.360 nan 0.000 0.434 15 G N 0.022 108.775 108.800 -0.079 0.000 2.484 15 G HA2 0.016 3.976 3.960 -0.000 0.000 0.218 15 G HA3 0.016 3.976 3.960 -0.000 0.000 0.218 15 G C 1.312 176.113 174.900 -0.164 0.000 1.130 15 G CA 0.818 45.864 45.100 -0.089 0.000 0.784 15 G HN 0.358 nan 8.290 nan 0.000 0.543 16 G N -0.609 107.998 108.800 -0.322 0.000 3.020 16 G HA2 0.440 4.400 3.960 -0.000 0.000 0.217 16 G HA3 0.440 4.400 3.960 -0.000 0.000 0.217 16 G C 0.884 175.469 174.900 -0.524 0.000 1.144 16 G CA 0.937 45.647 45.100 -0.650 0.000 0.760 16 G HN 0.574 nan 8.290 nan 0.000 0.548 17 G N 0.055 108.702 108.800 -0.256 0.000 3.157 17 G HA2 0.235 4.195 3.960 -0.000 0.000 0.206 17 G HA3 0.235 4.195 3.960 -0.000 0.000 0.206 17 G C 1.175 176.018 174.900 -0.095 0.000 1.903 17 G CA 0.571 45.614 45.100 -0.095 0.000 0.771 17 G HN 0.140 nan 8.290 nan 0.000 0.750 18 Q N -0.047 119.710 119.800 -0.071 0.000 2.124 18 Q HA 0.062 4.402 4.340 -0.000 0.000 0.202 18 Q C 2.417 178.349 176.000 -0.114 0.000 0.977 18 Q CA 1.410 57.144 55.803 -0.116 0.000 0.850 18 Q CB -0.413 28.260 28.738 -0.109 0.000 0.901 18 Q HN 0.577 nan 8.270 nan 0.000 0.429 19 I N -0.417 120.099 120.570 -0.090 0.000 2.202 19 I HA -0.239 3.930 4.170 -0.000 0.000 0.242 19 I C 1.987 178.001 176.117 -0.171 0.000 1.091 19 I CA 0.670 61.904 61.300 -0.109 0.000 1.368 19 I CB -0.317 37.638 38.000 -0.075 0.000 1.058 19 I HN 0.268 nan 8.210 nan 0.000 0.410 20 L N 0.998 122.129 121.223 -0.152 0.000 2.017 20 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 20 L C 2.620 179.362 176.870 -0.213 0.000 1.073 20 L CA 1.775 56.519 54.840 -0.159 0.000 0.745 20 L CB -0.631 41.361 42.059 -0.112 0.000 0.894 20 L HN 0.073 nan 8.230 nan 0.000 0.432 21 R N -1.017 119.371 120.500 -0.188 0.000 2.073 21 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 21 R C 2.268 178.413 176.300 -0.259 0.000 1.134 21 R CA 1.668 57.644 56.100 -0.207 0.000 0.952 21 R CB -0.654 29.544 30.300 -0.169 0.000 0.850 21 R HN 0.382 nan 8.270 nan 0.000 0.433 22 S N 0.693 116.243 115.700 -0.250 0.000 2.368 22 S HA -0.124 4.345 4.470 -0.000 0.000 0.225 22 S C 2.079 176.411 174.600 -0.447 0.000 1.030 22 S CA 1.201 59.233 58.200 -0.280 0.000 0.999 22 S CB -0.162 62.918 63.200 -0.199 0.000 0.844 22 S HN 0.481 nan 8.310 nan 0.000 0.459 23 A N 1.450 123.955 122.820 -0.525 0.000 1.902 23 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 23 A C 2.111 179.170 177.584 -0.874 0.000 1.181 23 A CA 1.125 52.617 52.037 -0.908 0.000 0.623 23 A CB -0.742 17.563 19.000 -1.158 0.000 0.818 23 A HN 0.443 nan 8.150 nan 0.000 0.443 24 L N -0.263 120.625 121.223 -0.559 0.000 2.012 24 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 24 L C 2.913 179.565 176.870 -0.363 0.000 1.073 24 L CA 1.633 56.207 54.840 -0.444 0.000 0.748 24 L CB -0.514 41.272 42.059 -0.456 0.000 0.891 24 L HN 0.348 nan 8.230 nan 0.000 0.431 25 S N 0.083 115.560 115.700 -0.371 0.000 2.348 25 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 25 S C 1.961 176.356 174.600 -0.343 0.000 1.033 25 S CA 1.298 59.308 58.200 -0.316 0.000 1.010 25 S CB -0.400 62.612 63.200 -0.313 0.000 0.891 25 S HN 0.276 nan 8.310 nan 0.000 0.442 26 L N 1.098 122.001 121.223 -0.534 0.000 2.141 26 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 26 L C 2.715 179.247 176.870 -0.564 0.000 1.094 26 L CA 0.998 55.454 54.840 -0.639 0.000 0.763 26 L CB -0.500 40.956 42.059 -1.004 0.000 0.908 26 L HN 0.327 nan 8.230 nan 0.000 0.437 27 S N -0.044 115.337 115.700 -0.532 0.000 2.355 27 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 27 S C 2.085 176.768 174.600 0.138 0.000 1.031 27 S CA 1.256 59.502 58.200 0.078 0.000 0.993 27 S CB -0.083 63.429 63.200 0.519 0.000 0.859 27 S HN 0.286 nan 8.310 nan 0.000 0.453 28 M N 0.412 120.067 119.600 0.090 0.000 2.159 28 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 28 M C 2.088 178.381 176.300 -0.012 0.000 1.063 28 M CA 1.439 56.795 55.300 0.094 0.000 1.110 28 M CB -0.528 32.114 32.600 0.070 0.000 1.374 28 M HN 0.369 nan 8.290 nan 0.000 0.411 29 I N -0.132 120.360 120.570 -0.130 0.000 2.252 29 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 29 I C 2.541 178.524 176.117 -0.224 0.000 1.102 29 I CA 1.776 62.900 61.300 -0.293 0.000 1.385 29 I CB -0.414 37.286 38.000 -0.500 0.000 1.064 29 I HN 0.421 nan 8.210 nan 0.000 0.414 30 T N -2.792 111.699 114.554 -0.104 0.000 3.057 30 T HA 0.255 4.605 4.350 -0.000 0.000 0.254 30 T C 1.588 176.317 174.700 0.047 0.000 1.094 30 T CA 0.524 62.614 62.100 -0.016 0.000 1.088 30 T CB 0.595 69.508 68.868 0.075 0.000 0.934 30 T HN 0.497 nan 8.240 nan 0.000 0.497 31 G N 1.250 110.094 108.800 0.073 0.000 2.159 31 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 31 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 31 G C -0.175 174.798 174.900 0.122 0.000 0.977 31 G CA 0.018 45.168 45.100 0.083 0.000 0.652 31 G HN 0.674 nan 8.290 nan 0.000 0.531 32 Q N 1.518 121.438 119.800 0.201 0.000 2.294 32 Q HA 0.409 4.749 4.340 -0.000 0.000 0.257 32 Q C -2.155 174.046 176.000 0.334 0.000 0.955 32 Q CA -1.815 54.125 55.803 0.228 0.000 0.936 32 Q CB 1.842 30.729 28.738 0.247 0.000 1.188 32 Q HN 0.315 nan 8.270 nan 0.000 0.420 33 P HA 0.095 nan 4.420 nan 0.000 0.274 33 P C -1.081 176.412 177.300 0.322 0.000 1.237 33 P CA -0.059 63.166 63.100 0.209 0.000 0.793 33 P CB 0.472 32.204 31.700 0.053 0.000 0.977 34 F N -2.057 118.026 119.950 0.223 0.000 2.643 34 F HA 0.767 5.294 4.527 -0.000 0.000 0.314 34 F C -1.170 174.706 175.800 0.127 0.000 1.096 34 F CA -0.919 57.174 58.000 0.155 0.000 0.953 34 F CB 1.138 40.292 39.000 0.256 0.000 1.345 34 F HN 0.078 nan 8.300 nan 0.000 0.468 35 T N 2.969 117.663 114.554 0.233 0.000 2.848 35 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 35 T C -0.745 174.109 174.700 0.257 0.000 0.995 35 T CA -0.430 61.742 62.100 0.120 0.000 0.970 35 T CB 1.434 70.333 68.868 0.052 0.000 0.976 35 T HN 0.575 nan 8.240 nan 0.000 0.441 36 I N 3.451 124.160 120.570 0.232 0.000 2.378 36 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 36 I C 0.609 176.781 176.117 0.092 0.000 0.992 36 I CA -0.718 60.693 61.300 0.185 0.000 1.154 36 I CB 1.945 40.069 38.000 0.208 0.000 1.315 36 I HN 0.687 nan 8.210 nan 0.000 0.448 37 T N 0.143 114.734 114.554 0.062 0.000 2.942 37 T HA 0.425 4.775 4.350 -0.000 0.000 0.289 37 T C 0.350 175.066 174.700 0.025 0.000 1.044 37 T CA -0.743 61.379 62.100 0.037 0.000 1.023 37 T CB 1.676 70.562 68.868 0.029 0.000 1.123 37 T HN 0.549 nan 8.240 nan 0.000 0.512 38 S N -0.108 115.603 115.700 0.019 0.000 3.641 38 S HA -0.134 4.336 4.470 -0.000 0.000 0.346 38 S C 0.385 174.990 174.600 0.008 0.000 1.074 38 S CA 0.101 58.309 58.200 0.013 0.000 1.026 38 S CB -2.031 61.175 63.200 0.010 0.000 0.908 38 S HN 0.734 nan 8.310 nan 0.000 0.479 39 I N 1.585 122.159 120.570 0.008 0.000 2.671 39 I HA 0.044 4.213 4.170 -0.000 0.000 0.285 39 I C 1.335 177.449 176.117 -0.004 0.000 1.148 39 I CA 0.343 61.639 61.300 -0.007 0.000 1.386 39 I CB 0.018 38.012 38.000 -0.010 0.000 1.406 39 I HN 0.329 nan 8.210 nan 0.000 0.540 40 R N 3.466 123.959 120.500 -0.011 0.000 3.516 40 R HA -0.255 4.085 4.340 -0.000 0.000 0.271 40 R C 1.263 177.572 176.300 0.015 0.000 1.098 40 R CA 0.478 56.581 56.100 0.004 0.000 0.732 40 R CB -1.780 28.531 30.300 0.019 0.000 1.152 40 R HN 0.860 nan 8.270 nan 0.000 0.455 41 A N -0.042 122.784 122.820 0.011 0.000 2.070 41 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 41 A C 1.979 179.571 177.584 0.013 0.000 1.159 41 A CA 1.651 53.695 52.037 0.013 0.000 0.656 41 A CB 0.012 19.018 19.000 0.010 0.000 0.800 41 A HN 0.544 nan 8.150 nan 0.000 0.453 42 G N -1.114 107.693 108.800 0.013 0.000 3.434 42 G HA2 0.295 4.255 3.960 -0.000 0.000 0.258 42 G HA3 0.295 4.255 3.960 -0.000 0.000 0.258 42 G C 0.387 175.297 174.900 0.016 0.000 1.128 42 G CA -0.484 44.623 45.100 0.012 0.000 0.792 42 G HN 0.174 nan 8.290 nan 0.000 0.539 43 R N -0.030 120.483 120.500 0.021 0.000 2.540 43 R HA 0.533 4.873 4.340 -0.000 0.000 0.287 43 R C 1.134 177.449 176.300 0.025 0.000 0.980 43 R CA -0.076 56.040 56.100 0.026 0.000 0.966 43 R CB 1.416 31.738 30.300 0.038 0.000 1.106 43 R HN 0.008 nan 8.270 nan 0.000 0.480 44 A N 2.692 125.526 122.820 0.024 0.000 1.948 44 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 44 A C 0.397 177.994 177.584 0.022 0.000 1.177 44 A CA 1.492 53.541 52.037 0.020 0.000 0.636 44 A CB -0.059 18.952 19.000 0.018 0.000 0.815 44 A HN 0.501 nan 8.150 nan 0.000 0.449 45 K N 0.745 121.161 120.400 0.028 0.000 2.419 45 K HA 0.317 4.637 4.320 -0.000 0.000 0.244 45 K C -2.804 173.820 176.600 0.041 0.000 1.045 45 K CA -1.805 54.500 56.287 0.030 0.000 1.004 45 K CB 1.574 34.091 32.500 0.027 0.000 1.376 45 K HN 0.338 nan 8.250 nan 0.000 0.460 46 P HA 0.303 nan 4.420 nan 0.000 0.281 46 P C 0.367 177.698 177.300 0.052 0.000 1.281 46 P CA 0.072 63.197 63.100 0.042 0.000 0.811 46 P CB 1.110 32.827 31.700 0.029 0.000 1.154 47 G N -0.462 108.368 108.800 0.050 0.000 2.593 47 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.237 47 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.237 47 G C -0.787 174.173 174.900 0.100 0.000 1.312 47 G CA -0.450 44.682 45.100 0.053 0.000 0.896 47 G HN 0.587 nan 8.290 nan 0.000 0.574 48 L N 0.687 121.975 121.223 0.108 0.000 2.360 48 L HA 0.457 4.797 4.340 -0.000 0.000 0.276 48 L C 0.992 177.977 176.870 0.192 0.000 1.121 48 L CA -0.386 54.576 54.840 0.204 0.000 0.845 48 L CB 0.440 42.575 42.059 0.126 0.000 1.143 48 L HN 0.447 nan 8.230 nan 0.000 0.452 49 L N 3.366 124.740 121.223 0.252 0.000 2.440 49 L HA 0.408 4.748 4.340 -0.000 0.000 0.262 49 L C 1.667 178.471 176.870 -0.110 0.000 1.072 49 L CA -0.810 54.007 54.840 -0.039 0.000 0.798 49 L CB 0.718 42.652 42.059 -0.209 0.000 1.307 49 L HN 0.622 nan 8.230 nan 0.000 0.475 50 R N 0.464 120.900 120.500 -0.107 0.000 2.105 50 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 50 R C 1.640 177.877 176.300 -0.104 0.000 1.135 50 R CA 1.595 57.651 56.100 -0.073 0.000 0.967 50 R CB -0.590 29.680 30.300 -0.049 0.000 0.861 50 R HN 0.777 nan 8.270 nan 0.000 0.442 51 Q N 1.456 121.137 119.800 -0.199 0.000 2.167 51 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 51 Q C 1.550 177.479 176.000 -0.118 0.000 0.970 51 Q CA 1.847 57.551 55.803 -0.165 0.000 0.855 51 Q CB -0.664 27.967 28.738 -0.179 0.000 0.911 51 Q HN 0.688 nan 8.270 nan 0.000 0.438 52 H N 0.864 119.923 119.070 -0.019 0.000 2.387 52 H HA 0.044 4.600 4.556 0.000 0.000 0.299 52 H C 2.289 177.593 175.328 -0.040 0.000 1.090 52 H CA 1.130 57.160 56.048 -0.031 0.000 1.332 52 H CB 0.101 29.853 29.762 -0.017 0.000 1.386 52 H HN 0.079 nan 8.280 nan 0.000 0.516 53 L N 0.188 121.456 121.223 0.074 0.000 2.141 53 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 53 L C 2.212 179.078 176.870 -0.008 0.000 1.094 53 L CA 1.029 55.889 54.840 0.034 0.000 0.763 53 L CB -0.289 41.785 42.059 0.026 0.000 0.908 53 L HN 0.370 nan 8.230 nan 0.000 0.437 54 T N -0.155 114.383 114.554 -0.026 0.000 2.746 54 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 54 T C 1.984 176.604 174.700 -0.134 0.000 1.039 54 T CA 1.340 63.406 62.100 -0.058 0.000 1.142 54 T CB -0.183 68.657 68.868 -0.047 0.000 0.866 54 T HN 0.469 nan 8.240 nan 0.000 0.444 55 A N 1.009 123.757 122.820 -0.120 0.000 1.883 55 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 55 A C 2.591 180.063 177.584 -0.186 0.000 1.186 55 A CA 1.532 53.461 52.037 -0.180 0.000 0.624 55 A CB -1.086 17.837 19.000 -0.128 0.000 0.822 55 A HN 0.358 nan 8.150 nan 0.000 0.444 56 V N 0.485 120.336 119.914 -0.105 0.000 2.332 56 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 56 V C 2.504 178.579 176.094 -0.032 0.000 1.055 56 V CA 2.200 64.458 62.300 -0.069 0.000 1.038 56 V CB -0.598 31.223 31.823 -0.003 0.000 0.651 56 V HN 0.441 nan 8.190 nan 0.000 0.450 57 K N 0.381 120.750 120.400 -0.051 0.000 2.097 57 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 57 K C 2.272 178.815 176.600 -0.096 0.000 1.050 57 K CA 1.450 57.723 56.287 -0.024 0.000 0.938 57 K CB -0.740 31.761 32.500 0.001 0.000 0.718 57 K HN 0.477 nan 8.250 nan 0.000 0.442 58 A N 1.650 124.274 122.820 -0.325 0.000 1.873 58 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 58 A C 2.452 179.792 177.584 -0.407 0.000 1.186 58 A CA 1.973 53.553 52.037 -0.761 0.000 0.616 58 A CB -0.634 17.525 19.000 -1.403 0.000 0.823 58 A HN 0.275 nan 8.150 nan 0.000 0.442 59 A N -0.910 121.759 122.820 -0.253 0.000 1.908 59 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 59 A C 2.311 179.963 177.584 0.115 0.000 1.181 59 A CA 2.405 54.393 52.037 -0.081 0.000 0.627 59 A CB -1.370 17.554 19.000 -0.127 0.000 0.818 59 A HN 0.430 nan 8.150 nan 0.000 0.445 60 T N -0.607 114.048 114.554 0.168 0.000 2.746 60 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 60 T C 1.860 176.611 174.700 0.084 0.000 1.039 60 T CA 1.607 63.803 62.100 0.161 0.000 1.142 60 T CB -0.231 68.711 68.868 0.124 0.000 0.866 60 T HN 0.731 nan 8.240 nan 0.000 0.444 61 E N 0.956 121.208 120.200 0.087 0.000 2.077 61 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 61 E C 2.214 178.889 176.600 0.125 0.000 0.989 61 E CA 1.232 57.721 56.400 0.148 0.000 0.800 61 E CB -0.248 29.622 29.700 0.284 0.000 0.746 61 E HN 0.738 nan 8.360 nan 0.000 0.452 62 I N -1.065 119.491 120.570 -0.023 0.000 2.761 62 I HA -0.023 4.147 4.170 -0.000 0.000 0.261 62 I C 2.037 178.180 176.117 0.043 0.000 1.198 62 I CA 0.787 62.014 61.300 -0.121 0.000 1.482 62 I CB -0.166 37.607 38.000 -0.379 0.000 1.100 62 I HN 0.240 nan 8.210 nan 0.000 0.445 63 C N 0.120 119.452 119.300 0.053 0.000 3.255 63 C HA 0.691 5.151 4.460 -0.000 0.000 0.282 63 C C 1.539 176.538 174.990 0.014 0.000 1.441 63 C CA -0.226 58.822 59.018 0.051 0.000 1.785 63 C CB -0.819 26.958 27.740 0.063 0.000 2.583 63 C HN 0.751 nan 8.230 nan 0.000 0.615 64 G N 1.829 110.643 108.800 0.023 0.000 2.366 64 G HA2 0.161 4.121 3.960 -0.000 0.000 0.299 64 G HA3 0.161 4.121 3.960 -0.000 0.000 0.299 64 G C 0.350 175.200 174.900 -0.084 0.000 1.020 64 G CA 0.545 45.641 45.100 -0.007 0.000 1.026 64 G HN 1.638 nan 8.290 nan 0.000 0.512 65 A N -0.269 122.460 122.820 -0.153 0.000 2.386 65 A HA 0.730 5.050 4.320 -0.000 0.000 0.248 65 A C 0.837 178.261 177.584 -0.268 0.000 1.082 65 A CA 0.812 52.633 52.037 -0.360 0.000 0.789 65 A CB 0.588 19.090 19.000 -0.831 0.000 1.025 65 A HN 0.774 nan 8.150 nan 0.000 0.490 66 T N 1.271 115.644 114.554 -0.302 0.000 2.799 66 T HA 0.539 4.889 4.350 -0.000 0.000 0.286 66 T C -0.371 174.191 174.700 -0.230 0.000 0.973 66 T CA -0.183 61.797 62.100 -0.200 0.000 1.035 66 T CB 0.761 69.540 68.868 -0.148 0.000 0.932 66 T HN 0.510 nan 8.240 nan 0.000 0.469 67 V N 3.240 123.075 119.914 -0.131 0.000 2.876 67 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 67 V C -0.448 175.618 176.094 -0.047 0.000 1.085 67 V CA -1.061 61.190 62.300 -0.082 0.000 0.945 67 V CB 2.334 34.155 31.823 -0.004 0.000 1.017 67 V HN 0.836 nan 8.190 nan 0.000 0.428 68 E N 1.329 121.507 120.200 -0.037 0.000 2.248 68 E HA 0.600 4.950 4.350 -0.000 0.000 0.267 68 E C 0.533 177.128 176.600 -0.009 0.000 0.877 68 E CA -0.153 56.233 56.400 -0.023 0.000 0.759 68 E CB 1.913 31.595 29.700 -0.029 0.000 1.182 68 E HN 1.157 nan 8.360 nan 0.000 0.418 69 G N 1.855 110.655 108.800 0.001 0.000 2.143 69 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.249 69 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.249 69 G C 0.371 175.283 174.900 0.020 0.000 0.981 69 G CA 0.024 45.129 45.100 0.009 0.000 0.665 69 G HN 0.645 nan 8.290 nan 0.000 0.528 70 A N 0.067 122.901 122.820 0.023 0.000 3.091 70 A HA 0.660 4.980 4.320 -0.000 0.000 0.264 70 A C 0.420 178.022 177.584 0.029 0.000 1.673 70 A CA 0.527 52.584 52.037 0.032 0.000 1.362 70 A CB -0.052 18.974 19.000 0.043 0.000 1.137 70 A HN 0.505 nan 8.150 nan 0.000 0.617 71 E N -0.214 120.003 120.200 0.029 0.000 2.369 71 E HA 0.529 4.879 4.350 -0.000 0.000 0.270 71 E C -0.764 175.855 176.600 0.031 0.000 0.909 71 E CA -0.715 55.701 56.400 0.026 0.000 0.775 71 E CB 1.542 31.254 29.700 0.020 0.000 1.270 71 E HN 0.449 nan 8.360 nan 0.000 0.445 72 L N 1.794 123.033 121.223 0.027 0.000 2.540 72 L HA 0.177 4.517 4.340 -0.000 0.000 0.276 72 L C 1.358 178.247 176.870 0.031 0.000 1.212 72 L CA 1.200 56.058 54.840 0.030 0.000 0.893 72 L CB -0.138 41.933 42.059 0.019 0.000 1.138 72 L HN 0.996 nan 8.230 nan 0.000 0.491 73 G N 2.040 110.864 108.800 0.041 0.000 2.199 73 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 73 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 73 G C 0.437 175.358 174.900 0.035 0.000 0.982 73 G CA 0.293 45.416 45.100 0.037 0.000 0.632 73 G HN 0.663 nan 8.290 nan 0.000 0.529 74 S N -0.033 115.688 115.700 0.036 0.000 2.549 74 S HA 0.431 4.901 4.470 -0.000 0.000 0.283 74 S C 1.242 175.860 174.600 0.031 0.000 1.320 74 S CA 0.658 58.876 58.200 0.029 0.000 1.058 74 S CB 0.863 64.080 63.200 0.028 0.000 0.882 74 S HN 0.440 nan 8.310 nan 0.000 0.498 75 Q N 2.310 122.125 119.800 0.024 0.000 2.282 75 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 75 Q C 0.343 176.356 176.000 0.022 0.000 0.878 75 Q CA 0.070 55.886 55.803 0.022 0.000 0.944 75 Q CB 0.481 29.230 28.738 0.018 0.000 1.100 75 Q HN 0.560 nan 8.270 nan 0.000 0.509 76 R N 0.913 121.426 120.500 0.023 0.000 2.538 76 R HA 0.475 4.815 4.340 -0.000 0.000 0.292 76 R C -2.126 174.187 176.300 0.022 0.000 1.008 76 R CA -0.657 55.457 56.100 0.024 0.000 0.896 76 R CB 1.283 31.593 30.300 0.017 0.000 1.187 76 R HN 0.034 nan 8.270 nan 0.000 0.440 77 L N 5.223 126.462 121.223 0.027 0.000 2.385 77 L HA 0.556 4.896 4.340 -0.000 0.000 0.273 77 L C -1.861 174.984 176.870 -0.043 0.000 0.990 77 L CA -0.603 54.241 54.840 0.007 0.000 0.821 77 L CB 1.913 43.991 42.059 0.031 0.000 1.279 77 L HN 0.734 nan 8.230 nan 0.000 0.412 78 L N 5.032 126.212 121.223 -0.071 0.000 2.333 78 L HA 0.615 4.955 4.340 -0.000 0.000 0.280 78 L C -1.739 175.041 176.870 -0.151 0.000 1.004 78 L CA -0.461 54.301 54.840 -0.131 0.000 0.820 78 L CB 1.362 43.374 42.059 -0.079 0.000 1.247 78 L HN 0.729 nan 8.230 nan 0.000 0.416 79 F N 5.170 124.803 119.950 -0.527 0.000 2.499 79 F HA 0.579 5.105 4.527 -0.000 0.000 0.333 79 F C -0.677 174.935 175.800 -0.313 0.000 1.138 79 F CA -0.675 57.040 58.000 -0.474 0.000 0.945 79 F CB 1.124 39.655 39.000 -0.783 0.000 1.181 79 F HN 0.459 nan 8.300 nan 0.000 0.435 80 R N 8.207 128.365 120.500 -0.570 0.000 2.310 80 R HA 0.525 4.865 4.340 -0.000 0.000 0.316 80 R C -2.973 172.996 176.300 -0.551 0.000 1.004 80 R CA -2.582 53.286 56.100 -0.387 0.000 0.900 80 R CB 0.866 31.028 30.300 -0.230 0.000 1.152 80 R HN 0.288 nan 8.270 nan 0.000 0.513 81 P HA 0.265 nan 4.420 nan 0.000 0.277 81 P C -0.391 176.817 177.300 -0.154 0.000 1.240 81 P CA -0.237 62.673 63.100 -0.317 0.000 0.798 81 P CB 1.649 33.358 31.700 0.015 0.000 0.979 82 G N 0.827 109.557 108.800 -0.115 0.000 2.890 82 G HA2 0.400 4.360 3.960 -0.000 0.000 0.189 82 G HA3 0.400 4.360 3.960 -0.000 0.000 0.189 82 G C -0.726 174.175 174.900 0.002 0.000 1.342 82 G CA -0.428 44.644 45.100 -0.046 0.000 1.026 82 G HN 0.417 nan 8.290 nan 0.000 0.579 83 T N 0.702 115.268 114.554 0.021 0.000 2.851 83 T HA 0.322 4.672 4.350 -0.000 0.000 0.298 83 T C 0.297 175.037 174.700 0.067 0.000 0.977 83 T CA -0.231 61.898 62.100 0.047 0.000 1.126 83 T CB 1.414 70.311 68.868 0.050 0.000 0.916 83 T HN 0.251 nan 8.240 nan 0.000 0.529 84 V N 5.598 125.562 119.914 0.084 0.000 2.446 84 V HA 0.147 4.267 4.120 -0.000 0.000 0.276 84 V C 0.805 176.973 176.094 0.123 0.000 1.030 84 V CA -0.078 62.282 62.300 0.099 0.000 1.033 84 V CB -0.267 31.623 31.823 0.111 0.000 0.993 84 V HN 0.703 nan 8.190 nan 0.000 0.477 85 R N 3.764 124.354 120.500 0.151 0.000 2.265 85 R HA 0.553 4.893 4.340 -0.000 0.000 0.319 85 R C 0.615 177.066 176.300 0.252 0.000 1.006 85 R CA -0.331 55.877 56.100 0.181 0.000 0.880 85 R CB 1.379 31.795 30.300 0.192 0.000 1.077 85 R HN 0.842 nan 8.270 nan 0.000 0.454 86 G N 0.724 109.634 108.800 0.183 0.000 2.606 86 G HA2 0.496 4.456 3.960 -0.000 0.000 0.252 86 G HA3 0.496 4.456 3.960 -0.000 0.000 0.252 86 G C 0.025 174.999 174.900 0.123 0.000 1.206 86 G CA 0.334 45.544 45.100 0.184 0.000 0.861 86 G HN 0.754 nan 8.290 nan 0.000 0.561 87 G N -0.050 108.790 108.800 0.067 0.000 2.339 87 G HA2 0.314 4.274 3.960 -0.000 0.000 0.275 87 G HA3 0.314 4.274 3.960 -0.000 0.000 0.275 87 G C -1.936 172.799 174.900 -0.274 0.000 1.323 87 G CA -0.724 44.278 45.100 -0.164 0.000 0.927 87 G HN 0.633 nan 8.290 nan 0.000 0.486 88 D N 0.296 120.433 120.400 -0.438 0.000 2.256 88 D HA 0.664 5.304 4.640 -0.000 0.000 0.240 88 D C -1.092 174.882 176.300 -0.543 0.000 1.062 88 D CA 0.279 54.081 54.000 -0.331 0.000 0.832 88 D CB 1.253 41.934 40.800 -0.198 0.000 1.135 88 D HN 0.300 nan 8.370 nan 0.000 0.484 89 Y N 0.785 120.980 120.300 -0.174 0.000 2.462 89 Y HA 0.500 5.050 4.550 -0.000 0.000 0.346 89 Y C 0.376 175.938 175.900 -0.564 0.000 0.976 89 Y CA -0.913 56.949 58.100 -0.397 0.000 1.044 89 Y CB 1.968 40.185 38.460 -0.405 0.000 1.230 89 Y HN -0.039 nan 8.280 nan 0.000 0.455 90 R N 2.890 123.046 120.500 -0.573 0.000 2.513 90 R HA 0.633 4.972 4.340 -0.000 0.000 0.301 90 R C -1.917 174.036 176.300 -0.578 0.000 0.968 90 R CA -0.673 55.156 56.100 -0.453 0.000 0.872 90 R CB 1.532 31.709 30.300 -0.204 0.000 1.177 90 R HN 0.442 nan 8.270 nan 0.000 0.444 91 F N 0.621 120.597 119.950 0.044 0.000 2.593 91 F HA 0.728 5.255 4.527 -0.000 0.000 0.320 91 F C -0.113 175.692 175.800 0.009 0.000 1.060 91 F CA -1.190 56.825 58.000 0.025 0.000 0.940 91 F CB 2.173 41.180 39.000 0.011 0.000 1.268 91 F HN 0.505 nan 8.300 nan 0.000 0.475 92 A N 2.039 124.985 122.820 0.211 0.000 2.411 92 A HA 0.624 4.944 4.320 -0.000 0.000 0.285 92 A C -0.305 177.322 177.584 0.073 0.000 1.129 92 A CA -0.252 51.847 52.037 0.104 0.000 0.736 92 A CB 0.730 19.772 19.000 0.069 0.000 1.186 92 A HN 0.952 nan 8.150 nan 0.000 0.445 93 I N 2.266 122.864 120.570 0.047 0.000 3.854 93 I HA 0.401 4.571 4.170 -0.000 0.000 0.312 93 I C 1.156 177.279 176.117 0.009 0.000 1.273 93 I CA 1.303 62.614 61.300 0.018 0.000 1.298 93 I CB 0.168 38.170 38.000 0.004 0.000 1.071 93 I HN 1.104 nan 8.210 nan 0.000 0.428 94 G N 0.832 109.640 108.800 0.013 0.000 2.697 94 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.240 94 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.240 94 G C 0.686 175.591 174.900 0.008 0.000 1.346 94 G CA 0.236 45.341 45.100 0.008 0.000 0.887 94 G HN 0.571 nan 8.290 nan 0.000 0.569 95 S N -0.741 114.962 115.700 0.005 0.000 2.447 95 S HA 0.216 4.686 4.470 -0.000 0.000 0.233 95 S C 2.561 177.173 174.600 0.020 0.000 1.006 95 S CA 1.676 59.881 58.200 0.008 0.000 0.957 95 S CB -0.280 62.911 63.200 -0.014 0.000 0.773 95 S HN 2.168 nan 8.310 nan 0.000 0.507 96 A N 1.230 124.053 122.820 0.005 0.000 2.121 96 A HA 0.503 4.822 4.320 -0.000 0.000 0.218 96 A C 1.249 178.838 177.584 0.008 0.000 1.154 96 A CA 0.935 52.971 52.037 -0.002 0.000 0.679 96 A CB -0.795 18.186 19.000 -0.033 0.000 0.795 96 A HN 0.805 nan 8.150 nan 0.000 0.458 97 G N -2.116 106.695 108.800 0.018 0.000 2.827 97 G HA2 0.458 4.418 3.960 -0.000 0.000 0.296 97 G HA3 0.458 4.418 3.960 -0.000 0.000 0.296 97 G C -0.945 173.969 174.900 0.023 0.000 1.362 97 G CA 0.370 45.477 45.100 0.011 0.000 0.809 97 G HN 0.433 nan 8.290 nan 0.000 0.522 98 S N -1.267 114.434 115.700 0.001 0.000 2.456 98 S HA 0.369 4.839 4.470 -0.000 0.000 0.316 98 S C 1.341 175.926 174.600 -0.024 0.000 1.089 98 S CA -0.367 57.826 58.200 -0.012 0.000 1.101 98 S CB 0.572 63.754 63.200 -0.029 0.000 0.995 98 S HN 0.691 nan 8.310 nan 0.000 0.468 99 C N 3.513 122.796 119.300 -0.028 0.000 2.385 99 C HA -0.141 4.318 4.460 -0.000 0.000 0.275 99 C C 2.979 177.953 174.990 -0.028 0.000 1.207 99 C CA 1.874 60.878 59.018 -0.023 0.000 1.760 99 C CB -1.813 25.903 27.740 -0.041 0.000 2.051 99 C HN 1.025 nan 8.230 nan 0.000 0.467 100 T N -0.788 113.738 114.554 -0.047 0.000 2.995 100 T HA 0.014 4.364 4.350 -0.000 0.000 0.269 100 T C 1.499 176.171 174.700 -0.048 0.000 1.091 100 T CA 0.971 63.045 62.100 -0.044 0.000 1.128 100 T CB -0.413 68.420 68.868 -0.057 0.000 0.891 100 T HN 0.528 nan 8.240 nan 0.000 0.492 101 L N 0.602 121.792 121.223 -0.056 0.000 2.240 101 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 101 L C 2.794 179.617 176.870 -0.079 0.000 1.106 101 L CA 0.434 55.233 54.840 -0.068 0.000 0.793 101 L CB -0.477 41.546 42.059 -0.061 0.000 0.927 101 L HN 0.174 nan 8.230 nan 0.000 0.446 102 V N 0.274 120.147 119.914 -0.069 0.000 2.358 102 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 102 V C 2.392 178.431 176.094 -0.092 0.000 1.047 102 V CA 1.546 63.786 62.300 -0.099 0.000 1.035 102 V CB -0.354 31.426 31.823 -0.071 0.000 0.658 102 V HN 0.338 nan 8.190 nan 0.000 0.452 103 L N -0.320 120.879 121.223 -0.041 0.000 2.046 103 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 103 L C 2.656 179.485 176.870 -0.068 0.000 1.077 103 L CA 1.922 56.746 54.840 -0.026 0.000 0.747 103 L CB -0.675 41.389 42.059 0.009 0.000 0.896 103 L HN 0.377 nan 8.230 nan 0.000 0.432 104 Q N -0.365 119.393 119.800 -0.071 0.000 2.197 104 Q HA -0.226 4.114 4.340 -0.000 0.000 0.207 104 Q C 1.950 177.857 176.000 -0.154 0.000 0.984 104 Q CA 2.232 57.981 55.803 -0.089 0.000 0.869 104 Q CB 0.011 28.700 28.738 -0.082 0.000 0.906 104 Q HN 0.476 nan 8.270 nan 0.000 0.426 105 T N -0.126 114.327 114.554 -0.169 0.000 2.809 105 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 105 T C 1.780 176.333 174.700 -0.245 0.000 1.039 105 T CA 1.487 63.459 62.100 -0.213 0.000 1.141 105 T CB -0.044 68.694 68.868 -0.217 0.000 0.869 105 T HN 0.414 nan 8.240 nan 0.000 0.437 106 V N -0.338 119.441 119.914 -0.225 0.000 2.992 106 V HA 0.237 4.357 4.120 -0.000 0.000 0.250 106 V C 2.245 178.188 176.094 -0.250 0.000 1.090 106 V CA 0.692 62.857 62.300 -0.225 0.000 1.101 106 V CB -1.071 30.633 31.823 -0.197 0.000 0.743 106 V HN 0.346 nan 8.190 nan 0.000 0.468 107 L N 0.210 121.275 121.223 -0.263 0.000 2.046 107 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 107 L C 0.186 176.477 176.870 -0.966 0.000 1.077 107 L CA 1.874 56.498 54.840 -0.360 0.000 0.747 107 L CB -1.850 40.121 42.059 -0.147 0.000 0.896 107 L HN 0.340 nan 8.230 nan 0.000 0.432 108 P HA -0.194 nan 4.420 nan 0.000 0.216 108 P C 1.483 178.390 177.300 -0.655 0.000 1.150 108 P CA 1.814 63.900 63.100 -1.691 0.000 0.837 108 P CB -0.014 31.130 31.700 -0.926 0.000 0.786 109 A N -0.481 122.126 122.820 -0.355 0.000 1.902 109 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 109 A C 2.124 179.732 177.584 0.039 0.000 1.181 109 A CA 1.473 53.462 52.037 -0.079 0.000 0.623 109 A CB -1.712 17.231 19.000 -0.094 0.000 0.818 109 A HN 0.139 nan 8.150 nan 0.000 0.443 110 L N -1.566 119.604 121.223 -0.088 0.000 2.362 110 L HA -0.162 4.178 4.340 -0.000 0.000 0.219 110 L C 2.121 179.088 176.870 0.162 0.000 1.134 110 L CA 0.231 55.098 54.840 0.044 0.000 0.807 110 L CB -0.510 41.575 42.059 0.045 0.000 0.927 110 L HN 0.565 nan 8.230 nan 0.000 0.447 111 W N -0.432 120.922 121.300 0.091 0.000 2.468 111 W HA -0.115 4.545 4.660 -0.000 0.000 0.262 111 W C 1.359 177.693 176.519 -0.308 0.000 1.241 111 W CA 0.470 57.749 57.345 -0.111 0.000 1.232 111 W CB -0.865 28.500 29.460 -0.157 0.000 1.124 111 W HN 0.148 nan 8.180 nan 0.000 0.597 112 F N -0.599 119.487 119.950 0.225 0.000 2.735 112 F HA 0.501 5.028 4.527 0.000 0.000 0.308 112 F C 1.242 177.109 175.800 0.113 0.000 1.112 112 F CA -0.822 57.276 58.000 0.164 0.000 1.235 112 F CB -0.776 38.318 39.000 0.157 0.000 1.027 112 F HN -0.312 nan 8.300 nan 0.000 0.528 113 A N 0.317 123.269 122.820 0.221 0.000 2.346 113 A HA 0.213 4.532 4.320 -0.000 0.000 0.252 113 A C 0.962 178.625 177.584 0.132 0.000 1.089 113 A CA -0.083 52.055 52.037 0.168 0.000 0.797 113 A CB 0.147 19.239 19.000 0.153 0.000 1.047 113 A HN 0.341 nan 8.150 nan 0.000 0.494 114 D N -0.360 120.109 120.400 0.113 0.000 2.338 114 D HA 0.361 5.001 4.640 -0.000 0.000 0.239 114 D C 0.541 176.882 176.300 0.067 0.000 1.095 114 D CA 0.933 54.985 54.000 0.085 0.000 0.888 114 D CB -0.328 40.518 40.800 0.076 0.000 0.899 114 D HN 0.861 nan 8.370 nan 0.000 0.525 115 G N -0.751 108.093 108.800 0.073 0.000 2.349 115 G HA2 0.431 4.391 3.960 -0.000 0.000 0.294 115 G HA3 0.431 4.391 3.960 -0.000 0.000 0.294 115 G C -3.306 171.635 174.900 0.069 0.000 1.380 115 G CA -1.171 43.963 45.100 0.056 0.000 0.811 115 G HN -0.121 nan 8.290 nan 0.000 0.519 116 P HA 0.599 nan 4.420 nan 0.000 0.276 116 P C -0.611 176.734 177.300 0.074 0.000 1.244 116 P CA -0.309 62.829 63.100 0.063 0.000 0.801 116 P CB 1.620 33.343 31.700 0.038 0.000 1.006 117 S N 0.282 116.038 115.700 0.095 0.000 2.627 117 S HA 0.670 5.140 4.470 -0.000 0.000 0.283 117 S C -0.950 173.708 174.600 0.097 0.000 1.127 117 S CA -0.783 57.487 58.200 0.117 0.000 0.863 117 S CB 2.033 65.360 63.200 0.211 0.000 1.121 117 S HN 0.430 nan 8.310 nan 0.000 0.479 118 R N 1.022 121.574 120.500 0.085 0.000 2.628 118 R HA 0.737 5.077 4.340 -0.000 0.000 0.288 118 R C -2.116 174.245 176.300 0.102 0.000 0.980 118 R CA -0.474 55.667 56.100 0.068 0.000 0.891 118 R CB 1.253 31.563 30.300 0.015 0.000 1.188 118 R HN 0.485 nan 8.270 nan 0.000 0.450 119 V N 3.531 123.507 119.914 0.104 0.000 2.483 119 V HA 0.352 4.472 4.120 -0.000 0.000 0.297 119 V C -0.571 175.558 176.094 0.058 0.000 1.027 119 V CA -0.734 61.634 62.300 0.113 0.000 0.855 119 V CB 1.548 33.486 31.823 0.191 0.000 0.995 119 V HN 0.802 nan 8.190 nan 0.000 0.424 120 E N 3.642 123.844 120.200 0.003 0.000 2.171 120 E HA 0.725 5.075 4.350 -0.000 0.000 0.271 120 E C -1.705 174.911 176.600 0.027 0.000 0.916 120 E CA -0.481 55.919 56.400 0.000 0.000 0.774 120 E CB 2.114 31.794 29.700 -0.032 0.000 1.128 120 E HN 0.491 nan 8.360 nan 0.000 0.403 121 V N 3.365 123.310 119.914 0.052 0.000 2.588 121 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 121 V C -0.284 175.830 176.094 0.033 0.000 1.042 121 V CA -0.803 61.550 62.300 0.088 0.000 0.877 121 V CB 1.705 33.594 31.823 0.110 0.000 0.996 121 V HN 0.780 nan 8.190 nan 0.000 0.425 122 S N 2.604 118.326 115.700 0.037 0.000 2.549 122 S HA 1.018 5.488 4.470 -0.000 0.000 0.297 122 S C 0.066 174.673 174.600 0.012 0.000 1.115 122 S CA 0.167 58.373 58.200 0.010 0.000 1.059 122 S CB 1.992 65.197 63.200 0.008 0.000 1.046 122 S HN 1.933 nan 8.310 nan 0.000 0.506 123 G N 0.526 109.323 108.800 -0.005 0.000 2.334 123 G HA2 0.410 4.370 3.960 -0.000 0.000 0.249 123 G HA3 0.410 4.370 3.960 -0.000 0.000 0.249 123 G C -0.142 174.750 174.900 -0.013 0.000 1.327 123 G CA -0.441 44.658 45.100 -0.002 0.000 0.979 123 G HN 1.309 nan 8.290 nan 0.000 0.471 124 G N -0.746 108.056 108.800 0.004 0.000 2.432 124 G HA2 0.554 4.514 3.960 -0.000 0.000 0.257 124 G HA3 0.554 4.514 3.960 -0.000 0.000 0.257 124 G C 1.011 175.893 174.900 -0.030 0.000 1.238 124 G CA 1.303 46.413 45.100 0.016 0.000 0.838 124 G HN 1.695 nan 8.290 nan 0.000 0.547 125 T N -1.509 112.998 114.554 -0.078 0.000 2.958 125 T HA 0.183 4.532 4.350 -0.000 0.000 0.256 125 T C 0.327 174.946 174.700 -0.136 0.000 0.983 125 T CA 0.140 62.153 62.100 -0.146 0.000 0.924 125 T CB 0.560 69.271 68.868 -0.261 0.000 1.136 125 T HN 0.329 nan 8.240 nan 0.000 0.506 126 D N 2.093 122.460 120.400 -0.055 0.000 2.963 126 D HA 0.277 4.917 4.640 -0.000 0.000 0.361 126 D C -0.590 175.823 176.300 0.189 0.000 1.317 126 D CA -0.436 53.592 54.000 0.048 0.000 0.832 126 D CB 0.173 41.042 40.800 0.116 0.000 1.135 126 D HN 0.213 nan 8.370 nan 0.000 0.476 127 N N 1.224 119.972 118.700 0.081 0.000 2.530 127 N HA 0.091 4.831 4.740 -0.000 0.000 0.273 127 N C -1.691 173.807 175.510 -0.020 0.000 1.173 127 N CA -1.516 51.495 53.050 -0.066 0.000 0.967 127 N CB 1.612 40.060 38.487 -0.065 0.000 1.109 127 N HN -0.081 nan 8.380 nan 0.000 0.453 128 P HA 0.094 nan 4.420 nan 0.000 0.233 128 P C -0.295 176.920 177.300 -0.142 0.000 1.167 128 P CA 0.720 63.713 63.100 -0.179 0.000 0.770 128 P CB 0.424 31.942 31.700 -0.303 0.000 0.837 129 S N -0.971 114.654 115.700 -0.124 0.000 2.668 129 S HA 0.640 5.110 4.470 -0.000 0.000 0.244 129 S C 0.034 174.595 174.600 -0.065 0.000 1.140 129 S CA -0.338 57.816 58.200 -0.077 0.000 1.134 129 S CB 0.380 63.554 63.200 -0.043 0.000 0.954 129 S HN 0.130 nan 8.310 nan 0.000 0.490 130 A N 2.163 124.935 122.820 -0.080 0.000 2.594 130 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 130 A C -3.280 174.192 177.584 -0.187 0.000 1.071 130 A CA -1.804 50.165 52.037 -0.114 0.000 0.685 130 A CB 0.903 19.851 19.000 -0.087 0.000 1.285 130 A HN 0.098 nan 8.150 nan 0.000 0.405 131 P HA 0.403 nan 4.420 nan 0.000 0.276 131 P C -2.699 174.438 177.300 -0.272 0.000 1.243 131 P CA -1.058 61.838 63.100 -0.340 0.000 0.768 131 P CB -0.038 31.548 31.700 -0.191 0.000 0.856 132 P HA 0.028 nan 4.420 nan 0.000 0.272 132 P C 0.897 178.108 177.300 -0.149 0.000 1.223 132 P CA -0.004 62.872 63.100 -0.374 0.000 0.784 132 P CB 0.415 31.747 31.700 -0.613 0.000 0.923 133 A N 2.080 124.815 122.820 -0.141 0.000 1.948 133 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 133 A C 1.703 179.258 177.584 -0.048 0.000 1.177 133 A CA 2.082 54.067 52.037 -0.087 0.000 0.636 133 A CB -1.320 17.605 19.000 -0.126 0.000 0.815 133 A HN 0.483 nan 8.150 nan 0.000 0.449 134 D N -1.646 118.723 120.400 -0.052 0.000 2.219 134 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 134 D C 1.511 177.802 176.300 -0.016 0.000 0.970 134 D CA 0.885 54.868 54.000 -0.028 0.000 0.851 134 D CB -0.316 40.476 40.800 -0.013 0.000 0.943 134 D HN 0.529 nan 8.370 nan 0.000 0.488 135 F N 1.157 121.012 119.950 -0.158 0.000 2.128 135 F HA -0.141 4.386 4.527 -0.000 0.000 0.295 135 F C 1.982 177.714 175.800 -0.113 0.000 1.100 135 F CA 0.884 58.792 58.000 -0.153 0.000 1.260 135 F CB 0.009 38.893 39.000 -0.193 0.000 1.009 135 F HN -0.181 nan 8.300 nan 0.000 0.476 136 I N 0.902 121.534 120.570 0.104 0.000 2.163 136 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 136 I C 2.569 178.633 176.117 -0.089 0.000 1.085 136 I CA 1.595 62.901 61.300 0.010 0.000 1.347 136 I CB -1.545 36.488 38.000 0.056 0.000 1.044 136 I HN 0.234 nan 8.210 nan 0.000 0.408 137 R N 0.860 121.318 120.500 -0.071 0.000 2.075 137 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 137 R C 2.244 178.480 176.300 -0.108 0.000 1.126 137 R CA 1.342 57.400 56.100 -0.070 0.000 0.963 137 R CB 0.059 30.332 30.300 -0.046 0.000 0.858 137 R HN 0.284 nan 8.270 nan 0.000 0.435 138 R N -1.011 119.399 120.500 -0.150 0.000 2.282 138 R HA 0.143 4.483 4.340 -0.000 0.000 0.195 138 R C 1.604 177.759 176.300 -0.241 0.000 0.909 138 R CA 0.110 56.117 56.100 -0.156 0.000 1.039 138 R CB 0.872 31.103 30.300 -0.114 0.000 1.015 138 R HN 0.087 nan 8.270 nan 0.000 0.513 139 V N -0.024 119.643 119.914 -0.412 0.000 2.840 139 V HA -0.029 4.091 4.120 -0.000 0.000 0.234 139 V C 1.558 177.366 176.094 -0.476 0.000 1.159 139 V CA 0.508 62.471 62.300 -0.562 0.000 1.194 139 V CB -0.043 31.110 31.823 -1.117 0.000 0.971 139 V HN 0.092 nan 8.190 nan 0.000 0.494 140 L N 0.487 121.406 121.223 -0.507 0.000 2.068 140 L HA 0.047 4.386 4.340 -0.000 0.000 0.204 140 L C 2.280 179.057 176.870 -0.156 0.000 1.076 140 L CA 1.961 56.637 54.840 -0.274 0.000 0.753 140 L CB -0.600 41.373 42.059 -0.143 0.000 0.910 140 L HN 0.332 nan 8.230 nan 0.000 0.439 141 E N -0.253 119.868 120.200 -0.131 0.000 2.110 141 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 141 E C -0.657 175.887 176.600 -0.093 0.000 0.988 141 E CA 1.408 57.757 56.400 -0.085 0.000 0.804 141 E CB -0.879 28.792 29.700 -0.049 0.000 0.745 141 E HN 0.501 nan 8.360 nan 0.000 0.458 142 P HA -0.126 nan 4.420 nan 0.000 0.219 142 P C 1.143 178.391 177.300 -0.086 0.000 1.150 142 P CA 1.009 64.060 63.100 -0.082 0.000 0.814 142 P CB 0.071 31.720 31.700 -0.085 0.000 0.787 143 L N -1.633 119.528 121.223 -0.103 0.000 2.109 143 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 143 L C 2.392 179.197 176.870 -0.108 0.000 1.086 143 L CA 0.998 55.783 54.840 -0.090 0.000 0.760 143 L CB -0.951 41.053 42.059 -0.092 0.000 0.910 143 L HN -0.061 nan 8.230 nan 0.000 0.437 144 L N 0.006 121.147 121.223 -0.137 0.000 2.042 144 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 144 L C 2.925 179.623 176.870 -0.287 0.000 1.076 144 L CA 1.221 55.930 54.840 -0.219 0.000 0.749 144 L CB -0.795 41.123 42.059 -0.234 0.000 0.893 144 L HN 0.261 nan 8.230 nan 0.000 0.432 145 A N 0.196 122.884 122.820 -0.220 0.000 1.933 145 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 145 A C 2.307 179.796 177.584 -0.159 0.000 1.175 145 A CA 1.653 53.557 52.037 -0.222 0.000 0.628 145 A CB -0.353 18.636 19.000 -0.018 0.000 0.814 145 A HN 0.341 nan 8.150 nan 0.000 0.444 146 K N -0.577 119.763 120.400 -0.099 0.000 2.209 146 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 146 K C 1.492 178.053 176.600 -0.064 0.000 1.048 146 K CA 1.310 57.563 56.287 -0.058 0.000 0.940 146 K CB -0.286 32.193 32.500 -0.035 0.000 0.729 146 K HN 0.559 nan 8.250 nan 0.000 0.451 147 I N -0.242 120.267 120.570 -0.101 0.000 3.111 147 I HA -0.050 4.120 4.170 -0.000 0.000 0.272 147 I C 1.176 177.234 176.117 -0.097 0.000 1.268 147 I CA 0.662 61.928 61.300 -0.056 0.000 1.467 147 I CB 0.141 38.112 38.000 -0.048 0.000 1.087 147 I HN 0.399 nan 8.210 nan 0.000 0.467 148 G N 1.421 110.054 108.800 -0.277 0.000 2.168 148 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.197 148 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.197 148 G C 0.108 174.545 174.900 -0.772 0.000 0.997 148 G CA -0.566 44.291 45.100 -0.406 0.000 0.658 148 G HN 0.256 nan 8.290 nan 0.000 0.513 149 I N 2.351 122.407 120.570 -0.856 0.000 2.336 149 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 149 I C -0.202 175.370 176.117 -0.909 0.000 0.991 149 I CA -0.929 59.809 61.300 -0.935 0.000 1.227 149 I CB 1.143 38.500 38.000 -1.073 0.000 1.366 149 I HN 0.038 nan 8.210 nan 0.000 0.466 150 H N 6.828 125.735 119.070 -0.270 0.000 2.685 150 H HA 0.404 4.960 4.556 -0.000 0.000 0.307 150 H C -0.890 174.400 175.328 -0.063 0.000 1.017 150 H CA -0.582 55.380 56.048 -0.143 0.000 1.237 150 H CB 1.385 31.076 29.762 -0.118 0.000 1.409 150 H HN 0.597 nan 8.280 nan 0.000 0.488 151 Q N 1.837 121.667 119.800 0.050 0.000 2.377 151 Q HA 0.590 4.930 4.340 -0.000 0.000 0.279 151 Q C -1.523 174.514 176.000 0.061 0.000 1.049 151 Q CA -1.224 54.634 55.803 0.093 0.000 0.825 151 Q CB 2.422 31.265 28.738 0.175 0.000 1.401 151 Q HN 0.280 nan 8.270 nan 0.000 0.404 152 Q N 0.938 120.772 119.800 0.056 0.000 2.292 152 Q HA 0.517 4.857 4.340 -0.000 0.000 0.270 152 Q C -1.394 174.622 176.000 0.027 0.000 1.024 152 Q CA -0.290 55.531 55.803 0.029 0.000 0.768 152 Q CB 2.704 31.453 28.738 0.019 0.000 1.250 152 Q HN 0.669 nan 8.270 nan 0.000 0.447 153 T N 2.022 116.584 114.554 0.014 0.000 2.824 153 T HA 0.792 5.142 4.350 -0.000 0.000 0.280 153 T C -0.579 174.114 174.700 -0.011 0.000 0.995 153 T CA -0.560 61.544 62.100 0.007 0.000 1.009 153 T CB 1.098 69.972 68.868 0.009 0.000 0.955 153 T HN 0.531 nan 8.240 nan 0.000 0.452 154 T N 2.868 117.411 114.554 -0.019 0.000 2.916 154 T HA 0.526 4.876 4.350 -0.000 0.000 0.298 154 T C -0.696 173.970 174.700 -0.056 0.000 1.031 154 T CA -0.702 61.380 62.100 -0.031 0.000 0.993 154 T CB 1.502 70.358 68.868 -0.021 0.000 1.045 154 T HN 0.502 nan 8.240 nan 0.000 0.454 155 L N 3.787 124.959 121.223 -0.085 0.000 2.292 155 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 155 L C 0.286 177.083 176.870 -0.123 0.000 1.065 155 L CA -0.541 54.210 54.840 -0.150 0.000 0.806 155 L CB 0.357 42.254 42.059 -0.270 0.000 1.175 155 L HN 0.736 nan 8.230 nan 0.000 0.431 156 L N 4.437 125.589 121.223 -0.118 0.000 2.316 156 L HA 0.275 4.615 4.340 -0.000 0.000 0.207 156 L C 0.497 177.323 176.870 -0.073 0.000 1.070 156 L CA 0.068 54.865 54.840 -0.072 0.000 0.820 156 L CB -0.122 41.907 42.059 -0.049 0.000 0.992 156 L HN 0.682 nan 8.230 nan 0.000 0.466 157 R N -1.721 118.704 120.500 -0.126 0.000 2.663 157 R HA 0.391 4.731 4.340 -0.000 0.000 0.267 157 R C -1.119 175.049 176.300 -0.221 0.000 1.038 157 R CA -0.838 55.201 56.100 -0.102 0.000 0.886 157 R CB 1.144 31.429 30.300 -0.026 0.000 1.249 157 R HN -0.105 nan 8.270 nan 0.000 0.463 158 H N 0.007 118.980 119.070 -0.161 0.000 2.511 158 H HA 0.364 4.920 4.556 -0.000 0.000 0.346 158 H C -0.028 175.136 175.328 -0.273 0.000 1.128 158 H CA 0.084 55.922 56.048 -0.350 0.000 1.342 158 H CB 1.994 31.397 29.762 -0.597 0.000 1.470 158 H HN 0.821 nan 8.280 nan 0.000 0.546 159 G N 3.147 111.814 108.800 -0.221 0.000 2.990 159 G HA2 0.337 4.297 3.960 -0.000 0.000 0.300 159 G HA3 0.337 4.297 3.960 -0.000 0.000 0.300 159 G C -0.967 173.890 174.900 -0.073 0.000 1.498 159 G CA -0.469 44.581 45.100 -0.083 0.000 1.074 159 G HN 0.330 nan 8.290 nan 0.000 0.542 160 F N 2.012 122.017 119.950 0.091 0.000 2.471 160 F HA 0.222 4.749 4.527 -0.000 0.000 0.365 160 F C 0.965 176.837 175.800 0.120 0.000 1.095 160 F CA -0.642 57.428 58.000 0.117 0.000 1.174 160 F CB 0.575 39.624 39.000 0.082 0.000 1.105 160 F HN 0.568 nan 8.300 nan 0.000 0.535 161 Y N 7.113 127.517 120.300 0.172 0.000 3.036 161 Y HA -0.071 4.479 4.550 -0.000 0.000 0.354 161 Y C -1.699 174.278 175.900 0.129 0.000 1.267 161 Y CA -1.338 56.834 58.100 0.120 0.000 1.606 161 Y CB 0.325 38.851 38.460 0.110 0.000 1.164 161 Y HN 0.383 nan 8.280 nan 0.000 0.587 162 P HA 0.329 nan 4.420 nan 0.000 0.274 162 P C -0.845 176.343 177.300 -0.186 0.000 1.673 162 P CA 0.118 62.851 63.100 -0.611 0.000 1.193 162 P CB 0.186 31.390 31.700 -0.827 0.000 1.571 163 A N -0.336 122.456 122.820 -0.048 0.000 2.242 163 A HA 0.748 5.068 4.320 -0.000 0.000 0.304 163 A C 0.836 178.431 177.584 0.018 0.000 1.100 163 A CA -0.066 51.967 52.037 -0.007 0.000 0.860 163 A CB 0.158 19.174 19.000 0.026 0.000 1.168 163 A HN 0.216 nan 8.150 nan 0.000 0.503 164 G N -2.058 106.750 108.800 0.013 0.000 2.849 164 G HA2 0.520 4.480 3.960 -0.000 0.000 0.174 164 G HA3 0.520 4.480 3.960 -0.000 0.000 0.174 164 G C 0.980 175.886 174.900 0.009 0.000 1.370 164 G CA 0.027 45.133 45.100 0.011 0.000 1.040 164 G HN 2.198 nan 8.290 nan 0.000 0.582 165 G N -1.907 106.893 108.800 0.001 0.000 2.241 165 G HA2 0.056 4.016 3.960 -0.000 0.000 0.244 165 G HA3 0.056 4.016 3.960 -0.000 0.000 0.244 165 G C 0.916 175.804 174.900 -0.019 0.000 0.998 165 G CA 0.700 45.800 45.100 -0.001 0.000 0.621 165 G HN 1.651 nan 8.290 nan 0.000 0.519 166 G N -0.847 107.926 108.800 -0.044 0.000 2.606 166 G HA2 0.589 4.549 3.960 -0.000 0.000 0.252 166 G HA3 0.589 4.549 3.960 -0.000 0.000 0.252 166 G C -0.470 174.385 174.900 -0.075 0.000 1.206 166 G CA 0.477 45.523 45.100 -0.089 0.000 0.861 166 G HN 1.170 nan 8.290 nan 0.000 0.561 167 V N 0.518 120.373 119.914 -0.100 0.000 2.711 167 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 167 V C -0.490 175.548 176.094 -0.093 0.000 1.097 167 V CA -0.594 61.663 62.300 -0.072 0.000 0.906 167 V CB 1.785 33.577 31.823 -0.051 0.000 1.015 167 V HN 0.617 nan 8.190 nan 0.000 0.427 168 V N 3.041 122.915 119.914 -0.068 0.000 2.735 168 V HA 0.974 5.094 4.120 -0.000 0.000 0.310 168 V C 0.099 176.177 176.094 -0.027 0.000 1.061 168 V CA -0.445 61.816 62.300 -0.066 0.000 0.913 168 V CB 2.012 33.793 31.823 -0.071 0.000 1.005 168 V HN 1.066 nan 8.190 nan 0.000 0.428 169 A N 2.401 125.208 122.820 -0.022 0.000 2.435 169 A HA 0.940 5.260 4.320 -0.000 0.000 0.304 169 A C -0.490 177.102 177.584 0.012 0.000 1.064 169 A CA -0.584 51.453 52.037 0.000 0.000 0.727 169 A CB 2.085 21.080 19.000 -0.008 0.000 1.284 169 A HN 0.723 nan 8.150 nan 0.000 0.415 170 T N 1.882 116.456 114.554 0.034 0.000 2.921 170 T HA 0.427 4.777 4.350 -0.000 0.000 0.297 170 T C -1.073 173.663 174.700 0.061 0.000 1.013 170 T CA -0.519 61.610 62.100 0.049 0.000 0.990 170 T CB 1.364 70.272 68.868 0.068 0.000 1.023 170 T HN 0.625 nan 8.240 nan 0.000 0.447 171 E N 1.719 121.952 120.200 0.055 0.000 2.216 171 E HA 0.578 4.928 4.350 -0.000 0.000 0.279 171 E C -0.852 175.801 176.600 0.089 0.000 0.997 171 E CA -0.599 55.838 56.400 0.062 0.000 0.817 171 E CB 2.648 32.371 29.700 0.038 0.000 1.096 171 E HN 0.328 nan 8.360 nan 0.000 0.393 172 V N 1.652 121.631 119.914 0.108 0.000 2.925 172 V HA 0.476 4.596 4.120 -0.000 0.000 0.311 172 V C -1.053 175.116 176.094 0.125 0.000 1.104 172 V CA -0.379 62.011 62.300 0.149 0.000 0.954 172 V CB 2.458 34.416 31.823 0.224 0.000 1.022 172 V HN 0.660 nan 8.190 nan 0.000 0.427 173 S N 5.673 121.445 115.700 0.119 0.000 2.568 173 S HA 0.718 5.188 4.470 -0.000 0.000 0.302 173 S C -2.854 171.789 174.600 0.071 0.000 1.082 173 S CA -1.109 57.138 58.200 0.077 0.000 1.009 173 S CB 1.995 65.223 63.200 0.048 0.000 1.069 173 S HN 0.757 nan 8.310 nan 0.000 0.500 174 P HA 0.205 nan 4.420 nan 0.000 0.275 174 P C -0.841 176.383 177.300 -0.127 0.000 1.228 174 P CA -0.472 62.621 63.100 -0.013 0.000 0.786 174 P CB 0.337 32.037 31.700 -0.001 0.000 0.927 175 V N 2.498 122.236 119.914 -0.293 0.000 2.585 175 V HA 0.131 4.251 4.120 -0.000 0.000 0.296 175 V C 1.450 177.323 176.094 -0.368 0.000 1.035 175 V CA 0.981 62.994 62.300 -0.478 0.000 1.084 175 V CB 0.272 31.524 31.823 -0.951 0.000 0.953 175 V HN 0.747 nan 8.190 nan 0.000 0.483 176 A N 3.934 126.584 122.820 -0.283 0.000 1.942 176 A HA 0.346 4.666 4.320 -0.000 0.000 0.209 176 A C 1.073 178.537 177.584 -0.200 0.000 1.214 176 A CA 0.768 52.695 52.037 -0.184 0.000 0.686 176 A CB 0.295 19.233 19.000 -0.104 0.000 0.871 176 A HN 0.728 nan 8.150 nan 0.000 0.460 177 S N -1.325 114.214 115.700 -0.268 0.000 2.566 177 S HA 0.608 5.078 4.470 -0.000 0.000 0.273 177 S C -1.528 172.914 174.600 -0.264 0.000 1.157 177 S CA -0.711 57.377 58.200 -0.187 0.000 0.938 177 S CB 0.377 63.535 63.200 -0.069 0.000 1.087 177 S HN 0.157 nan 8.310 nan 0.000 0.474 178 F N 3.401 123.319 119.950 -0.053 0.000 2.371 178 F HA 0.532 5.059 4.527 -0.000 0.000 0.329 178 F C 1.145 176.915 175.800 -0.049 0.000 1.107 178 F CA -0.257 57.702 58.000 -0.069 0.000 1.137 178 F CB 0.937 39.914 39.000 -0.039 0.000 1.214 178 F HN 0.487 nan 8.300 nan 0.000 0.536 179 N N -0.255 118.538 118.700 0.156 0.000 2.381 179 N HA 0.363 5.103 4.740 -0.000 0.000 0.294 179 N C -1.147 174.405 175.510 0.069 0.000 1.216 179 N CA -0.634 52.463 53.050 0.078 0.000 0.803 179 N CB 1.697 40.201 38.487 0.029 0.000 1.372 179 N HN 0.353 nan 8.380 nan 0.000 0.500 180 T N 1.350 115.928 114.554 0.040 0.000 2.733 180 T HA 0.304 4.654 4.350 -0.000 0.000 0.294 180 T C -0.140 174.576 174.700 0.027 0.000 0.956 180 T CA -0.336 61.779 62.100 0.026 0.000 0.987 180 T CB 0.263 69.139 68.868 0.014 0.000 0.920 180 T HN 0.183 nan 8.240 nan 0.000 0.470 181 L N 4.734 125.978 121.223 0.035 0.000 2.282 181 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 181 L C -0.467 176.440 176.870 0.062 0.000 1.033 181 L CA -0.067 54.798 54.840 0.042 0.000 0.807 181 L CB 1.025 43.110 42.059 0.043 0.000 1.209 181 L HN 0.584 nan 8.230 nan 0.000 0.423 182 Q N 6.071 125.903 119.800 0.054 0.000 2.325 182 Q HA 0.624 4.963 4.340 -0.000 0.000 0.270 182 Q C -1.391 174.655 176.000 0.076 0.000 1.020 182 Q CA -0.535 55.307 55.803 0.066 0.000 0.785 182 Q CB 2.447 31.208 28.738 0.039 0.000 1.259 182 Q HN 0.622 nan 8.270 nan 0.000 0.452 183 L N 0.519 121.813 121.223 0.118 0.000 2.323 183 L HA 0.850 5.190 4.340 -0.000 0.000 0.265 183 L C 0.432 177.376 176.870 0.124 0.000 1.012 183 L CA -0.549 54.363 54.840 0.120 0.000 0.820 183 L CB 2.077 44.227 42.059 0.151 0.000 1.334 183 L HN 0.833 nan 8.230 nan 0.000 0.427 184 G N 0.144 109.001 108.800 0.095 0.000 3.551 184 G HA2 0.142 4.102 3.960 -0.000 0.000 0.174 184 G HA3 0.142 4.102 3.960 -0.000 0.000 0.174 184 G C -0.785 174.154 174.900 0.064 0.000 1.280 184 G CA -0.256 44.891 45.100 0.079 0.000 1.236 184 G HN 0.617 nan 8.290 nan 0.000 0.731 185 E N 0.811 121.034 120.200 0.038 0.000 2.418 185 E HA 0.199 4.549 4.350 -0.000 0.000 0.261 185 E C 1.026 177.643 176.600 0.028 0.000 1.070 185 E CA -0.255 56.158 56.400 0.022 0.000 0.931 185 E CB 1.566 31.272 29.700 0.010 0.000 0.954 185 E HN 0.494 nan 8.360 nan 0.000 0.439 186 R N 2.174 122.681 120.500 0.012 0.000 2.115 186 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 186 R C 0.903 177.220 176.300 0.028 0.000 1.100 186 R CA 1.349 57.465 56.100 0.027 0.000 0.980 186 R CB -0.609 29.680 30.300 -0.019 0.000 0.875 186 R HN 0.879 nan 8.270 nan 0.000 0.445 187 G N 0.511 109.320 108.800 0.014 0.000 2.698 187 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.233 187 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.233 187 G C -1.026 173.885 174.900 0.018 0.000 1.352 187 G CA -0.221 44.888 45.100 0.015 0.000 0.879 187 G HN 0.439 nan 8.290 nan 0.000 0.567 188 N N 0.091 118.802 118.700 0.020 0.000 2.482 188 N HA 0.327 5.067 4.740 -0.000 0.000 0.260 188 N C 0.860 176.389 175.510 0.032 0.000 1.236 188 N CA -0.389 52.676 53.050 0.024 0.000 0.938 188 N CB 0.383 38.882 38.487 0.020 0.000 1.128 188 N HN 0.473 nan 8.380 nan 0.000 0.448 189 I N 1.984 122.580 120.570 0.044 0.000 2.588 189 I HA -0.040 4.130 4.170 -0.000 0.000 0.283 189 I C 1.453 177.582 176.117 0.019 0.000 1.119 189 I CA 0.126 61.458 61.300 0.053 0.000 1.419 189 I CB 0.719 38.772 38.000 0.087 0.000 1.394 189 I HN 0.271 nan 8.210 nan 0.000 0.562 190 V N 5.457 125.363 119.914 -0.014 0.000 2.627 190 V HA 0.119 4.239 4.120 -0.000 0.000 0.239 190 V C 0.585 176.541 176.094 -0.229 0.000 1.077 190 V CA 0.740 62.991 62.300 -0.081 0.000 1.103 190 V CB 0.024 31.810 31.823 -0.061 0.000 0.802 190 V HN 0.735 nan 8.190 nan 0.000 0.482 191 Q N -0.352 119.337 119.800 -0.185 0.000 2.377 191 Q HA 0.535 4.875 4.340 -0.000 0.000 0.279 191 Q C -1.577 174.459 176.000 0.060 0.000 1.049 191 Q CA -0.466 55.165 55.803 -0.287 0.000 0.825 191 Q CB 2.746 31.346 28.738 -0.231 0.000 1.401 191 Q HN 0.217 nan 8.270 nan 0.000 0.404 192 M N 1.950 121.748 119.600 0.330 0.000 2.294 192 M HA 0.542 5.022 4.480 -0.000 0.000 0.335 192 M C -0.657 175.749 176.300 0.177 0.000 1.079 192 M CA -0.275 55.141 55.300 0.193 0.000 0.982 192 M CB 1.490 34.175 32.600 0.141 0.000 1.651 192 M HN 0.411 nan 8.290 nan 0.000 0.437 193 R N 0.837 121.396 120.500 0.098 0.000 2.476 193 R HA 0.649 4.989 4.340 -0.000 0.000 0.305 193 R C -0.084 176.263 176.300 0.079 0.000 0.965 193 R CA -0.595 55.558 56.100 0.090 0.000 0.867 193 R CB 2.268 32.610 30.300 0.070 0.000 1.176 193 R HN 0.926 nan 8.270 nan 0.000 0.447 194 G N 1.999 110.849 108.800 0.084 0.000 2.371 194 G HA2 0.501 4.461 3.960 -0.000 0.000 0.326 194 G HA3 0.501 4.461 3.960 -0.000 0.000 0.326 194 G C -0.789 174.164 174.900 0.088 0.000 1.127 194 G CA -0.402 44.753 45.100 0.091 0.000 0.885 194 G HN 0.524 nan 8.290 nan 0.000 0.477 195 E N 0.334 120.593 120.200 0.098 0.000 2.308 195 E HA 0.479 4.829 4.350 -0.000 0.000 0.275 195 E C -1.322 175.339 176.600 0.103 0.000 0.890 195 E CA -0.760 55.698 56.400 0.097 0.000 0.754 195 E CB 3.073 32.835 29.700 0.103 0.000 1.207 195 E HN 0.264 nan 8.360 nan 0.000 0.426 196 V N 3.508 123.476 119.914 0.091 0.000 2.540 196 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 196 V C -0.502 175.635 176.094 0.073 0.000 1.035 196 V CA -0.740 61.607 62.300 0.077 0.000 0.873 196 V CB 1.522 33.376 31.823 0.051 0.000 0.992 196 V HN 0.542 nan 8.190 nan 0.000 0.428 197 L N 5.566 126.820 121.223 0.051 0.000 2.317 197 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 197 L C -0.833 175.971 176.870 -0.110 0.000 1.024 197 L CA -0.454 54.384 54.840 -0.003 0.000 0.810 197 L CB 1.658 43.733 42.059 0.027 0.000 1.240 197 L HN 0.399 nan 8.230 nan 0.000 0.427 198 L N 2.955 124.087 121.223 -0.151 0.000 2.408 198 L HA 0.819 5.159 4.340 -0.000 0.000 0.268 198 L C -0.587 176.135 176.870 -0.247 0.000 0.986 198 L CA -0.549 54.163 54.840 -0.214 0.000 0.820 198 L CB 2.190 44.172 42.059 -0.129 0.000 1.303 198 L HN 0.691 nan 8.230 nan 0.000 0.411 199 A N 1.369 123.990 122.820 -0.333 0.000 2.408 199 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 199 A C 0.445 177.926 177.584 -0.172 0.000 1.040 199 A CA 0.071 51.982 52.037 -0.210 0.000 0.707 199 A CB 1.524 20.435 19.000 -0.148 0.000 1.235 199 A HN 1.049 nan 8.150 nan 0.000 0.418 200 G N 0.563 109.303 108.800 -0.100 0.000 2.341 200 G HA2 0.003 3.963 3.960 -0.000 0.000 0.292 200 G HA3 0.003 3.963 3.960 -0.000 0.000 0.292 200 G C -0.039 174.802 174.900 -0.098 0.000 1.021 200 G CA 0.725 45.779 45.100 -0.077 0.000 0.905 200 G HN 1.593 nan 8.290 nan 0.000 0.508 201 V N -0.099 119.743 119.914 -0.120 0.000 2.888 201 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 201 V C -2.005 173.999 176.094 -0.150 0.000 1.114 201 V CA -1.646 60.570 62.300 -0.139 0.000 0.940 201 V CB 2.404 34.123 31.823 -0.174 0.000 1.021 201 V HN 0.140 nan 8.190 nan 0.000 0.426 202 P HA 0.192 nan 4.420 nan 0.000 0.266 202 P C 0.521 177.647 177.300 -0.290 0.000 1.195 202 P CA -0.251 62.703 63.100 -0.243 0.000 0.768 202 P CB 0.634 32.103 31.700 -0.384 0.000 0.838 203 R N 2.842 123.247 120.500 -0.158 0.000 2.120 203 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 203 R C 1.944 178.202 176.300 -0.071 0.000 1.123 203 R CA 2.072 58.122 56.100 -0.084 0.000 0.975 203 R CB -1.052 29.242 30.300 -0.010 0.000 0.866 203 R HN 0.701 nan 8.270 nan 0.000 0.446 204 H N -1.923 117.145 119.070 -0.002 0.000 2.491 204 H HA 0.031 4.587 4.556 -0.000 0.000 0.290 204 H C 1.630 176.958 175.328 -0.000 0.000 1.050 204 H CA 1.108 57.156 56.048 0.000 0.000 1.309 204 H CB -0.524 29.238 29.762 -0.001 0.000 1.392 204 H HN 0.021 nan 8.280 nan 0.000 0.554 205 V N 1.064 120.800 119.914 -0.296 0.000 2.332 205 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 205 V C 2.788 178.862 176.094 -0.033 0.000 1.055 205 V CA 1.859 64.082 62.300 -0.128 0.000 1.038 205 V CB -1.148 30.550 31.823 -0.207 0.000 0.651 205 V HN 0.784 nan 8.190 nan 0.000 0.450 206 A N -0.391 122.404 122.820 -0.042 0.000 1.897 206 A HA -0.183 4.136 4.320 -0.000 0.000 0.215 206 A C 2.144 179.745 177.584 0.029 0.000 1.181 206 A CA 1.542 53.578 52.037 -0.002 0.000 0.620 206 A CB -0.396 18.601 19.000 -0.004 0.000 0.821 206 A HN 0.619 nan 8.150 nan 0.000 0.443 207 E N -0.219 120.005 120.200 0.040 0.000 2.077 207 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 207 E C 2.294 178.927 176.600 0.055 0.000 0.989 207 E CA 1.243 57.674 56.400 0.052 0.000 0.800 207 E CB -0.198 29.541 29.700 0.064 0.000 0.746 207 E HN 0.508 nan 8.360 nan 0.000 0.452 208 R N 0.785 121.326 120.500 0.068 0.000 2.092 208 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 208 R C 2.198 178.529 176.300 0.052 0.000 1.119 208 R CA 1.149 57.287 56.100 0.063 0.000 0.970 208 R CB -0.112 30.239 30.300 0.084 0.000 0.864 208 R HN 0.246 nan 8.270 nan 0.000 0.440 209 E N 0.509 120.739 120.200 0.049 0.000 2.047 209 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 209 E C 2.012 178.649 176.600 0.062 0.000 0.987 209 E CA 0.828 57.258 56.400 0.051 0.000 0.799 209 E CB 0.025 29.753 29.700 0.046 0.000 0.752 209 E HN 0.171 nan 8.360 nan 0.000 0.449 210 I N 1.196 121.802 120.570 0.059 0.000 2.208 210 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 210 I C 2.459 178.613 176.117 0.062 0.000 1.097 210 I CA 1.239 62.579 61.300 0.066 0.000 1.363 210 I CB -1.214 36.820 38.000 0.057 0.000 1.051 210 I HN 0.062 nan 8.210 nan 0.000 0.413 211 A N 0.213 123.063 122.820 0.049 0.000 1.930 211 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 211 A C 2.386 179.990 177.584 0.033 0.000 1.175 211 A CA 2.204 54.264 52.037 0.037 0.000 0.627 211 A CB -0.985 18.033 19.000 0.030 0.000 0.815 211 A HN 0.409 nan 8.150 nan 0.000 0.443 212 T N 0.556 115.132 114.554 0.037 0.000 2.788 212 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 212 T C 1.766 176.491 174.700 0.042 0.000 1.044 212 T CA 1.412 63.530 62.100 0.029 0.000 1.139 212 T CB -0.351 68.537 68.868 0.034 0.000 0.867 212 T HN 0.379 nan 8.240 nan 0.000 0.454 213 L N 0.620 121.897 121.223 0.090 0.000 2.093 213 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 213 L C 2.986 179.948 176.870 0.154 0.000 1.085 213 L CA 1.127 56.072 54.840 0.174 0.000 0.755 213 L CB -0.596 41.585 42.059 0.203 0.000 0.904 213 L HN 0.237 nan 8.230 nan 0.000 0.435 214 A N 0.135 123.010 122.820 0.092 0.000 2.066 214 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 214 A C 2.349 179.939 177.584 0.010 0.000 1.157 214 A CA 1.252 53.328 52.037 0.063 0.000 0.670 214 A CB -0.908 18.119 19.000 0.044 0.000 0.804 214 A HN 0.431 nan 8.150 nan 0.000 0.453 215 G N -1.055 107.736 108.800 -0.016 0.000 2.432 215 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 215 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 215 G C 1.658 176.480 174.900 -0.130 0.000 1.135 215 G CA 1.335 46.401 45.100 -0.056 0.000 0.767 215 G HN 0.490 nan 8.290 nan 0.000 0.550 216 S N -0.843 114.717 115.700 -0.232 0.000 2.497 216 S HA 0.418 4.888 4.470 -0.000 0.000 0.218 216 S C -0.225 173.932 174.600 -0.738 0.000 1.023 216 S CA -0.162 57.714 58.200 -0.540 0.000 0.913 216 S CB 0.231 62.948 63.200 -0.806 0.000 0.800 216 S HN 0.176 nan 8.310 nan 0.000 0.505 217 F N 0.580 120.536 119.950 0.010 0.000 2.576 217 F HA 0.478 5.005 4.527 -0.000 0.000 0.313 217 F C 0.250 176.041 175.800 -0.015 0.000 1.078 217 F CA -1.331 56.675 58.000 0.011 0.000 0.921 217 F CB 1.389 40.409 39.000 0.033 0.000 1.232 217 F HN -0.266 nan 8.300 nan 0.000 0.459 218 S N 3.069 118.864 115.700 0.158 0.000 2.414 218 S HA 0.463 4.933 4.470 -0.000 0.000 0.290 218 S C -0.572 173.982 174.600 -0.077 0.000 1.160 218 S CA -0.486 57.713 58.200 -0.002 0.000 1.069 218 S CB -0.565 62.595 63.200 -0.067 0.000 1.012 218 S HN 0.493 nan 8.310 nan 0.000 0.510 219 L N 5.793 126.985 121.223 -0.050 0.000 2.265 219 L HA 0.363 4.703 4.340 -0.000 0.000 0.288 219 L C 0.854 177.648 176.870 -0.126 0.000 1.058 219 L CA -0.605 54.218 54.840 -0.029 0.000 0.809 219 L CB 0.774 42.866 42.059 0.055 0.000 1.179 219 L HN 0.785 nan 8.230 nan 0.000 0.429 220 H N 0.537 119.640 119.070 0.055 0.000 2.436 220 H HA 0.107 4.663 4.556 -0.000 0.000 0.294 220 H C -0.091 175.259 175.328 0.037 0.000 1.048 220 H CA 0.738 56.811 56.048 0.042 0.000 1.353 220 H CB 0.318 30.102 29.762 0.036 0.000 1.414 220 H HN 0.533 nan 8.280 nan 0.000 0.536 221 E N 0.591 120.880 120.200 0.149 0.000 2.248 221 E HA 0.328 4.678 4.350 -0.000 0.000 0.267 221 E C -0.903 175.741 176.600 0.074 0.000 0.877 221 E CA -0.620 55.836 56.400 0.093 0.000 0.759 221 E CB 2.268 32.017 29.700 0.082 0.000 1.182 221 E HN 0.239 nan 8.360 nan 0.000 0.418 222 Q N 1.951 121.786 119.800 0.058 0.000 2.310 222 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 222 Q C -1.232 174.796 176.000 0.047 0.000 1.025 222 Q CA -0.621 55.215 55.803 0.056 0.000 0.772 222 Q CB 2.080 30.848 28.738 0.050 0.000 1.253 222 Q HN 0.312 nan 8.270 nan 0.000 0.450 223 N N 2.403 121.134 118.700 0.052 0.000 2.284 223 N HA 0.604 5.344 4.740 -0.000 0.000 0.300 223 N C -1.617 173.928 175.510 0.058 0.000 1.047 223 N CA -0.393 52.683 53.050 0.044 0.000 0.821 223 N CB 1.207 39.718 38.487 0.041 0.000 1.337 223 N HN 0.488 nan 8.380 nan 0.000 0.482 224 I N 1.973 122.575 120.570 0.054 0.000 2.466 224 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 224 I C -0.869 175.317 176.117 0.115 0.000 1.026 224 I CA -0.690 60.654 61.300 0.074 0.000 1.078 224 I CB 1.808 39.839 38.000 0.051 0.000 1.249 224 I HN 0.537 nan 8.210 nan 0.000 0.429 225 H N 6.306 125.383 119.070 0.011 0.000 2.727 225 H HA 0.394 4.950 4.556 -0.000 0.000 0.330 225 H C -0.935 174.389 175.328 -0.007 0.000 0.986 225 H CA -0.889 55.165 56.048 0.011 0.000 1.251 225 H CB 1.092 30.867 29.762 0.023 0.000 1.493 225 H HN 0.525 nan 8.280 nan 0.000 0.515 226 N N 6.213 125.030 118.700 0.194 0.000 2.419 226 N HA 0.158 4.898 4.740 -0.000 0.000 0.264 226 N C -0.481 175.000 175.510 -0.049 0.000 1.031 226 N CA -0.171 52.897 53.050 0.029 0.000 0.951 226 N CB 1.812 40.324 38.487 0.042 0.000 1.101 226 N HN 0.468 nan 8.380 nan 0.000 0.488 227 L N 2.646 123.782 121.223 -0.144 0.000 2.387 227 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 227 L C -1.894 174.955 176.870 -0.034 0.000 1.059 227 L CA -1.998 52.759 54.840 -0.139 0.000 0.801 227 L CB 0.560 42.536 42.059 -0.137 0.000 1.223 227 L HN 0.199 nan 8.230 nan 0.000 0.456 228 P HA 0.017 nan 4.420 nan 0.000 0.265 228 P C 0.138 177.451 177.300 0.021 0.000 1.187 228 P CA -0.016 63.095 63.100 0.019 0.000 0.766 228 P CB 0.517 32.236 31.700 0.031 0.000 0.820 229 R N 3.080 123.588 120.500 0.012 0.000 2.105 229 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 229 R C 1.246 177.559 176.300 0.022 0.000 1.135 229 R CA 2.027 58.130 56.100 0.005 0.000 0.967 229 R CB -0.358 29.942 30.300 -0.000 0.000 0.861 229 R HN 0.556 nan 8.270 nan 0.000 0.442 230 D N -0.314 120.104 120.400 0.030 0.000 2.348 230 D HA -0.161 4.479 4.640 -0.000 0.000 0.216 230 D C 1.132 177.472 176.300 0.066 0.000 0.970 230 D CA 0.809 54.831 54.000 0.038 0.000 0.889 230 D CB -0.254 40.563 40.800 0.029 0.000 0.912 230 D HN 0.403 nan 8.370 nan 0.000 0.524 231 Q N 0.086 119.941 119.800 0.093 0.000 2.451 231 Q HA 0.193 4.533 4.340 -0.000 0.000 0.206 231 Q C 1.048 177.212 176.000 0.274 0.000 0.947 231 Q CA 0.512 56.415 55.803 0.166 0.000 0.937 231 Q CB 0.542 29.392 28.738 0.187 0.000 1.025 231 Q HN 0.355 nan 8.270 nan 0.000 0.511 232 G N 1.153 110.040 108.800 0.144 0.000 2.795 232 G HA2 0.467 4.427 3.960 -0.000 0.000 0.267 232 G HA3 0.467 4.427 3.960 -0.000 0.000 0.267 232 G C -2.643 172.287 174.900 0.051 0.000 1.362 232 G CA -1.099 44.046 45.100 0.075 0.000 1.048 232 G HN -0.055 nan 8.290 nan 0.000 0.547 233 P HA 0.539 nan 4.420 nan 0.000 0.278 233 P C -0.138 177.060 177.300 -0.169 0.000 1.238 233 P CA -0.150 62.898 63.100 -0.087 0.000 0.794 233 P CB 1.629 33.286 31.700 -0.071 0.000 0.955 234 G N 0.750 109.283 108.800 -0.445 0.000 2.667 234 G HA2 0.506 4.466 3.960 -0.000 0.000 0.294 234 G HA3 0.506 4.466 3.960 -0.000 0.000 0.294 234 G C -2.012 172.346 174.900 -0.903 0.000 1.467 234 G CA -0.501 44.048 45.100 -0.918 0.000 0.852 234 G HN 0.622 nan 8.290 nan 0.000 0.521 235 N N -0.423 117.913 118.700 -0.606 0.000 2.537 235 N HA 0.613 5.353 4.740 -0.000 0.000 0.281 235 N C -0.609 174.863 175.510 -0.064 0.000 1.097 235 N CA 0.019 52.881 53.050 -0.312 0.000 0.964 235 N CB 2.096 40.474 38.487 -0.183 0.000 1.588 235 N HN 0.832 nan 8.380 nan 0.000 0.511 236 T N -0.364 114.219 114.554 0.048 0.000 2.907 236 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 236 T C -0.944 173.846 174.700 0.150 0.000 1.043 236 T CA -0.613 61.605 62.100 0.195 0.000 1.003 236 T CB 1.360 70.448 68.868 0.365 0.000 1.084 236 T HN 0.137 nan 8.240 nan 0.000 0.483 237 V N 1.950 121.969 119.914 0.174 0.000 2.588 237 V HA 0.721 4.841 4.120 -0.000 0.000 0.304 237 V C -0.273 175.943 176.094 0.204 0.000 1.042 237 V CA -0.705 61.685 62.300 0.149 0.000 0.877 237 V CB 1.817 33.705 31.823 0.108 0.000 0.996 237 V HN 1.153 nan 8.190 nan 0.000 0.425 238 S N 4.292 120.105 115.700 0.189 0.000 2.599 238 S HA 0.838 5.308 4.470 -0.000 0.000 0.294 238 S C -0.976 173.726 174.600 0.170 0.000 1.094 238 S CA -0.632 57.697 58.200 0.216 0.000 0.931 238 S CB 2.207 65.525 63.200 0.196 0.000 1.093 238 S HN 0.669 nan 8.310 nan 0.000 0.488 239 L N 1.878 123.214 121.223 0.189 0.000 2.439 239 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 239 L C -0.869 176.092 176.870 0.152 0.000 0.972 239 L CA -0.267 54.654 54.840 0.135 0.000 0.836 239 L CB 1.629 43.736 42.059 0.080 0.000 1.255 239 L HN 0.746 nan 8.230 nan 0.000 0.404 240 E N 3.800 124.054 120.200 0.090 0.000 2.156 240 E HA 0.465 4.815 4.350 -0.000 0.000 0.279 240 E C -1.537 175.100 176.600 0.062 0.000 0.965 240 E CA -0.714 55.721 56.400 0.060 0.000 0.789 240 E CB 1.665 31.383 29.700 0.030 0.000 1.098 240 E HN 0.430 nan 8.360 nan 0.000 0.397 241 V N 5.147 125.109 119.914 0.080 0.000 2.311 241 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 241 V C -0.085 176.058 176.094 0.082 0.000 1.022 241 V CA -0.596 61.769 62.300 0.109 0.000 0.830 241 V CB 1.052 33.016 31.823 0.235 0.000 1.012 241 V HN 0.714 nan 8.190 nan 0.000 0.452 242 E N 3.662 123.893 120.200 0.051 0.000 2.146 242 E HA 0.546 4.896 4.350 -0.000 0.000 0.282 242 E C -0.528 176.094 176.600 0.036 0.000 0.989 242 E CA -0.171 56.244 56.400 0.025 0.000 0.799 242 E CB 1.138 30.832 29.700 -0.009 0.000 1.088 242 E HN 0.699 nan 8.360 nan 0.000 0.397 243 S N 3.015 118.746 115.700 0.051 0.000 2.759 243 S HA 0.089 4.559 4.470 -0.000 0.000 0.310 243 S C 0.853 175.470 174.600 0.027 0.000 1.123 243 S CA -0.814 57.416 58.200 0.050 0.000 0.959 243 S CB 1.514 64.765 63.200 0.086 0.000 1.172 243 S HN 0.769 nan 8.310 nan 0.000 0.539 244 E N 0.808 121.022 120.200 0.023 0.000 2.085 244 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 244 E C 0.558 177.167 176.600 0.016 0.000 0.994 244 E CA 1.387 57.795 56.400 0.014 0.000 0.801 244 E CB -0.017 29.691 29.700 0.014 0.000 0.743 244 E HN 0.425 nan 8.360 nan 0.000 0.453 245 N N -0.319 118.397 118.700 0.027 0.000 2.220 245 N HA 0.235 4.975 4.740 -0.000 0.000 0.195 245 N C -0.081 175.446 175.510 0.028 0.000 1.123 245 N CA 0.222 53.288 53.050 0.027 0.000 0.874 245 N CB 1.600 40.107 38.487 0.034 0.000 0.995 245 N HN 0.204 nan 8.380 nan 0.000 0.498 246 I N -0.791 119.799 120.570 0.032 0.000 2.836 246 I HA 0.106 4.276 4.170 -0.000 0.000 0.298 246 I C -1.484 174.643 176.117 0.016 0.000 1.600 246 I CA -0.310 61.002 61.300 0.020 0.000 0.972 246 I CB 2.163 40.192 38.000 0.049 0.000 1.385 246 I HN -0.267 nan 8.210 nan 0.000 0.520 247 T N 4.438 118.974 114.554 -0.031 0.000 2.797 247 T HA 0.477 4.827 4.350 -0.000 0.000 0.279 247 T C -0.803 173.830 174.700 -0.112 0.000 0.991 247 T CA -0.454 61.616 62.100 -0.049 0.000 0.979 247 T CB 1.403 70.227 68.868 -0.073 0.000 0.943 247 T HN 0.367 nan 8.240 nan 0.000 0.444 248 E N 2.068 122.202 120.200 -0.111 0.000 2.320 248 E HA 0.598 4.947 4.350 -0.000 0.000 0.264 248 E C -0.487 175.926 176.600 -0.313 0.000 0.923 248 E CA -0.797 55.430 56.400 -0.288 0.000 0.796 248 E CB 2.298 31.732 29.700 -0.442 0.000 1.262 248 E HN 0.464 nan 8.360 nan 0.000 0.428 249 R N 1.120 121.328 120.500 -0.487 0.000 2.604 249 R HA 0.484 4.824 4.340 -0.000 0.000 0.281 249 R C -1.114 174.859 176.300 -0.545 0.000 1.020 249 R CA -0.548 55.383 56.100 -0.281 0.000 0.899 249 R CB 1.313 31.591 30.300 -0.037 0.000 1.205 249 R HN 0.281 nan 8.270 nan 0.000 0.450 250 F N 2.638 122.669 119.950 0.135 0.000 2.577 250 F HA 0.639 5.166 4.527 -0.000 0.000 0.318 250 F C -0.254 175.699 175.800 0.255 0.000 1.065 250 F CA -0.905 57.203 58.000 0.179 0.000 0.929 250 F CB 1.667 40.725 39.000 0.095 0.000 1.237 250 F HN 0.436 nan 8.300 nan 0.000 0.468 251 F N 0.501 120.550 119.950 0.164 0.000 2.668 251 F HA 0.853 5.379 4.527 -0.000 0.000 0.309 251 F C -1.907 173.934 175.800 0.069 0.000 1.117 251 F CA -1.455 56.601 58.000 0.094 0.000 0.951 251 F CB 1.421 40.446 39.000 0.040 0.000 1.323 251 F HN 0.432 nan 8.300 nan 0.000 0.451 252 V N 0.652 120.462 119.914 -0.175 0.000 2.876 252 V HA 0.826 4.945 4.120 -0.000 0.000 0.312 252 V C -1.323 174.714 176.094 -0.095 0.000 1.085 252 V CA -1.039 61.077 62.300 -0.307 0.000 0.945 252 V CB 1.166 32.923 31.823 -0.110 0.000 1.017 252 V HN 0.877 nan 8.190 nan 0.000 0.428 253 V N 3.360 123.204 119.914 -0.116 0.000 2.439 253 V HA 0.706 4.826 4.120 -0.000 0.000 0.282 253 V C 1.225 177.348 176.094 0.048 0.000 1.039 253 V CA 0.556 62.904 62.300 0.080 0.000 0.913 253 V CB 1.227 33.130 31.823 0.134 0.000 0.983 253 V HN 1.285 nan 8.190 nan 0.000 0.460 254 G N 3.839 112.673 108.800 0.056 0.000 2.634 254 G HA2 0.588 4.548 3.960 -0.000 0.000 0.255 254 G HA3 0.588 4.548 3.960 -0.000 0.000 0.255 254 G C -0.427 174.497 174.900 0.039 0.000 1.205 254 G CA -0.195 44.919 45.100 0.023 0.000 0.884 254 G HN 0.888 nan 8.290 nan 0.000 0.549 255 E N -0.883 119.333 120.200 0.025 0.000 2.407 255 E HA 0.291 4.641 4.350 -0.000 0.000 0.279 255 E C -1.132 175.477 176.600 0.015 0.000 1.012 255 E CA -1.117 55.304 56.400 0.035 0.000 0.800 255 E CB 1.148 30.887 29.700 0.065 0.000 1.276 255 E HN 0.322 nan 8.360 nan 0.000 0.452 256 K N 1.607 122.013 120.400 0.010 0.000 2.438 256 K HA -0.121 4.198 4.320 -0.000 0.000 0.270 256 K C -0.340 176.264 176.600 0.006 0.000 1.095 256 K CA 1.006 57.294 56.287 0.002 0.000 1.174 256 K CB -0.215 32.285 32.500 0.000 0.000 0.830 256 K HN 0.547 nan 8.250 nan 0.000 0.487 257 R N -0.901 119.602 120.500 0.005 0.000 3.418 257 R HA -0.163 4.177 4.340 -0.000 0.000 0.274 257 R C -1.022 175.284 176.300 0.011 0.000 1.108 257 R CA 0.307 56.412 56.100 0.008 0.000 0.741 257 R CB -2.111 28.193 30.300 0.007 0.000 1.223 257 R HN 0.268 nan 8.270 nan 0.000 0.434 258 V N 0.310 120.231 119.914 0.011 0.000 2.409 258 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 258 V C 0.848 176.951 176.094 0.015 0.000 1.020 258 V CA -0.668 61.639 62.300 0.012 0.000 0.848 258 V CB 1.923 33.753 31.823 0.012 0.000 0.990 258 V HN 0.326 nan 8.190 nan 0.000 0.430 259 S N 3.401 119.111 115.700 0.017 0.000 2.702 259 S HA 0.086 4.556 4.470 -0.000 0.000 0.314 259 S C 1.615 176.230 174.600 0.025 0.000 1.244 259 S CA 0.333 58.547 58.200 0.023 0.000 1.058 259 S CB 0.606 63.817 63.200 0.018 0.000 0.783 259 S HN 1.124 nan 8.310 nan 0.000 0.503 260 A N 5.171 128.012 122.820 0.035 0.000 1.917 260 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 260 A C 1.886 179.489 177.584 0.033 0.000 1.182 260 A CA 2.204 54.261 52.037 0.033 0.000 0.633 260 A CB -0.810 18.220 19.000 0.049 0.000 0.819 260 A HN 0.883 nan 8.150 nan 0.000 0.448 261 E N -0.561 119.658 120.200 0.032 0.000 2.118 261 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 261 E C 1.922 178.534 176.600 0.021 0.000 0.992 261 E CA 1.223 57.639 56.400 0.026 0.000 0.804 261 E CB -0.339 29.372 29.700 0.019 0.000 0.741 261 E HN 0.395 nan 8.360 nan 0.000 0.458 262 V N -0.083 119.842 119.914 0.018 0.000 2.379 262 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 262 V C 2.178 178.281 176.094 0.014 0.000 1.044 262 V CA 1.104 63.411 62.300 0.013 0.000 1.036 262 V CB -0.344 31.485 31.823 0.010 0.000 0.664 262 V HN 0.138 nan 8.190 nan 0.000 0.453 263 V N 0.687 120.611 119.914 0.017 0.000 2.252 263 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 263 V C 2.725 178.836 176.094 0.027 0.000 1.056 263 V CA 2.399 64.709 62.300 0.017 0.000 1.022 263 V CB -1.203 30.631 31.823 0.018 0.000 0.641 263 V HN 0.570 nan 8.190 nan 0.000 0.445 264 A N -0.339 122.503 122.820 0.038 0.000 1.930 264 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 264 A C 2.382 180.001 177.584 0.058 0.000 1.175 264 A CA 1.824 53.895 52.037 0.057 0.000 0.627 264 A CB -0.704 18.332 19.000 0.060 0.000 0.815 264 A HN 0.589 nan 8.150 nan 0.000 0.443 265 A N -0.593 122.248 122.820 0.036 0.000 1.969 265 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 265 A C 2.156 179.757 177.584 0.029 0.000 1.169 265 A CA 1.720 53.773 52.037 0.026 0.000 0.635 265 A CB -0.526 18.479 19.000 0.009 0.000 0.810 265 A HN 0.693 nan 8.150 nan 0.000 0.445 266 Q N -0.764 119.050 119.800 0.024 0.000 2.050 266 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 266 Q C 1.962 177.979 176.000 0.029 0.000 0.980 266 Q CA 1.808 57.620 55.803 0.015 0.000 0.840 266 Q CB -0.270 28.467 28.738 -0.001 0.000 0.898 266 Q HN 0.522 nan 8.270 nan 0.000 0.424 267 L N 0.140 121.392 121.223 0.049 0.000 2.046 267 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 267 L C 2.188 179.123 176.870 0.109 0.000 1.077 267 L CA 1.368 56.254 54.840 0.077 0.000 0.747 267 L CB -0.611 41.512 42.059 0.106 0.000 0.896 267 L HN 0.128 nan 8.230 nan 0.000 0.432 268 V N -0.046 119.958 119.914 0.151 0.000 2.332 268 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 268 V C 2.689 178.876 176.094 0.155 0.000 1.055 268 V CA 2.235 64.678 62.300 0.239 0.000 1.038 268 V CB -0.681 31.212 31.823 0.117 0.000 0.651 268 V HN 0.529 nan 8.190 nan 0.000 0.450 269 K N -0.117 120.324 120.400 0.068 0.000 2.063 269 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 269 K C 2.229 178.842 176.600 0.021 0.000 1.048 269 K CA 2.130 58.439 56.287 0.037 0.000 0.928 269 K CB -0.155 32.355 32.500 0.017 0.000 0.713 269 K HN 0.594 nan 8.250 nan 0.000 0.442 270 E N -0.324 119.874 120.200 -0.003 0.000 2.072 270 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 270 E C 1.768 178.222 176.600 -0.243 0.000 0.985 270 E CA 1.183 57.543 56.400 -0.066 0.000 0.801 270 E CB 0.189 29.877 29.700 -0.021 0.000 0.750 270 E HN 0.122 nan 8.360 nan 0.000 0.452 271 V N 1.433 121.183 119.914 -0.274 0.000 2.427 271 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 271 V C 2.232 178.294 176.094 -0.054 0.000 1.051 271 V CA 1.773 63.817 62.300 -0.428 0.000 1.048 271 V CB -0.409 31.225 31.823 -0.315 0.000 0.666 271 V HN 0.228 nan 8.190 nan 0.000 0.456 272 K N -0.014 120.461 120.400 0.125 0.000 2.063 272 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 272 K C 2.368 179.009 176.600 0.068 0.000 1.048 272 K CA 1.662 58.033 56.287 0.141 0.000 0.928 272 K CB -0.274 32.295 32.500 0.116 0.000 0.713 272 K HN 0.334 nan 8.250 nan 0.000 0.442 273 R N 0.311 120.835 120.500 0.040 0.000 2.091 273 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 273 R C 2.330 178.682 176.300 0.087 0.000 1.136 273 R CA 1.545 57.681 56.100 0.060 0.000 0.959 273 R CB -0.405 29.930 30.300 0.058 0.000 0.856 273 R HN 0.229 nan 8.270 nan 0.000 0.437 274 Y N 1.169 121.415 120.300 -0.089 0.000 2.128 274 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 274 Y C 1.736 177.644 175.900 0.014 0.000 1.154 274 Y CA 1.791 59.873 58.100 -0.030 0.000 1.149 274 Y CB -0.274 38.106 38.460 -0.133 0.000 0.976 274 Y HN 0.056 nan 8.280 nan 0.000 0.505 275 L N -0.121 121.067 121.223 -0.057 0.000 2.465 275 L HA -0.031 4.309 4.340 -0.000 0.000 0.224 275 L C 2.449 179.271 176.870 -0.080 0.000 1.145 275 L CA 0.678 55.446 54.840 -0.120 0.000 0.834 275 L CB -0.679 41.405 42.059 0.041 0.000 0.944 275 L HN 0.331 nan 8.230 nan 0.000 0.451 276 A N -1.170 121.628 122.820 -0.037 0.000 2.167 276 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 276 A C 1.191 178.748 177.584 -0.044 0.000 1.151 276 A CA 0.437 52.464 52.037 -0.017 0.000 0.735 276 A CB -0.048 18.963 19.000 0.020 0.000 0.802 276 A HN 0.312 nan 8.150 nan 0.000 0.467 277 S N -1.707 113.937 115.700 -0.093 0.000 2.689 277 S HA 0.401 4.871 4.470 -0.000 0.000 0.306 277 S C 1.297 175.811 174.600 -0.143 0.000 1.104 277 S CA 0.125 58.261 58.200 -0.107 0.000 0.973 277 S CB 1.569 64.700 63.200 -0.116 0.000 1.121 277 S HN 0.509 nan 8.310 nan 0.000 0.523 278 T N -1.341 113.151 114.554 -0.103 0.000 3.081 278 T HA 0.313 4.663 4.350 -0.000 0.000 0.255 278 T C 0.652 175.299 174.700 -0.088 0.000 1.113 278 T CA 0.213 62.260 62.100 -0.088 0.000 1.082 278 T CB -0.202 68.638 68.868 -0.047 0.000 0.939 278 T HN 0.642 nan 8.240 nan 0.000 0.506 279 A N 0.808 123.577 122.820 -0.086 0.000 2.425 279 A HA 0.773 5.093 4.320 -0.000 0.000 0.249 279 A C 1.813 179.402 177.584 0.008 0.000 1.084 279 A CA 0.017 52.051 52.037 -0.005 0.000 0.781 279 A CB 0.028 19.060 19.000 0.052 0.000 1.019 279 A HN 0.498 nan 8.150 nan 0.000 0.490 280 A N 2.605 125.478 122.820 0.088 0.000 1.858 280 A HA 0.134 4.453 4.320 -0.000 0.000 0.216 280 A C 1.051 178.805 177.584 0.283 0.000 1.190 280 A CA 1.471 53.605 52.037 0.162 0.000 0.617 280 A CB -0.714 18.357 19.000 0.117 0.000 0.827 280 A HN 0.833 nan 8.150 nan 0.000 0.443 281 V N 0.612 120.651 119.914 0.208 0.000 2.488 281 V HA 0.464 4.584 4.120 -0.000 0.000 0.277 281 V C 1.088 177.335 176.094 0.256 0.000 1.046 281 V CA -0.153 62.230 62.300 0.138 0.000 0.986 281 V CB 0.578 32.367 31.823 -0.057 0.000 0.989 281 V HN 0.499 nan 8.190 nan 0.000 0.475 282 G N 2.668 111.617 108.800 0.248 0.000 2.557 282 G HA2 0.268 4.228 3.960 -0.000 0.000 0.292 282 G HA3 0.268 4.228 3.960 -0.000 0.000 0.292 282 G C 0.750 175.717 174.900 0.111 0.000 1.237 282 G CA 0.088 45.358 45.100 0.283 0.000 0.978 282 G HN 0.812 nan 8.290 nan 0.000 0.498 283 E N -1.063 119.148 120.200 0.019 0.000 2.086 283 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 283 E C 1.730 178.187 176.600 -0.238 0.000 1.012 283 E CA 1.811 58.093 56.400 -0.197 0.000 0.812 283 E CB -0.237 29.146 29.700 -0.527 0.000 0.743 283 E HN 0.617 nan 8.360 nan 0.000 0.453 284 Y N -0.142 120.206 120.300 0.080 0.000 2.231 284 Y HA -0.038 4.512 4.550 -0.000 0.000 0.294 284 Y C 2.196 178.123 175.900 0.045 0.000 1.120 284 Y CA 0.677 58.784 58.100 0.011 0.000 1.141 284 Y CB -0.722 37.636 38.460 -0.169 0.000 1.022 284 Y HN 0.127 nan 8.280 nan 0.000 0.523 285 L N 0.828 122.221 121.223 0.285 0.000 2.081 285 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 285 L C 2.339 179.183 176.870 -0.043 0.000 1.080 285 L CA 1.904 56.877 54.840 0.221 0.000 0.754 285 L CB -1.079 41.050 42.059 0.116 0.000 0.893 285 L HN 0.180 nan 8.230 nan 0.000 0.433 286 A N 0.264 123.010 122.820 -0.123 0.000 1.892 286 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 286 A C 1.931 179.488 177.584 -0.045 0.000 1.188 286 A CA 2.136 53.996 52.037 -0.294 0.000 0.631 286 A CB -1.278 17.748 19.000 0.044 0.000 0.822 286 A HN 0.745 nan 8.150 nan 0.000 0.447 287 D N -1.032 119.405 120.400 0.062 0.000 2.269 287 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 287 D C 1.724 178.059 176.300 0.059 0.000 0.963 287 D CA 1.364 55.415 54.000 0.085 0.000 0.864 287 D CB -0.446 40.424 40.800 0.117 0.000 0.936 287 D HN 0.617 nan 8.370 nan 0.000 0.505 288 Q N -0.540 119.296 119.800 0.059 0.000 2.425 288 Q HA 0.223 4.563 4.340 -0.000 0.000 0.204 288 Q C 1.732 177.783 176.000 0.085 0.000 0.933 288 Q CA 0.182 56.033 55.803 0.080 0.000 0.939 288 Q CB 0.310 29.129 28.738 0.136 0.000 1.044 288 Q HN 0.395 nan 8.270 nan 0.000 0.513 289 L N -0.736 120.511 121.223 0.040 0.000 2.477 289 L HA -0.003 4.336 4.340 -0.000 0.000 0.220 289 L C 1.910 178.915 176.870 0.224 0.000 1.106 289 L CA -0.002 54.883 54.840 0.075 0.000 0.851 289 L CB 0.160 42.163 42.059 -0.094 0.000 0.994 289 L HN 0.054 nan 8.230 nan 0.000 0.462 290 V N 0.369 120.425 119.914 0.237 0.000 2.255 290 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 290 V C 2.380 178.650 176.094 0.294 0.000 1.051 290 V CA 1.842 64.314 62.300 0.286 0.000 1.018 290 V CB -0.296 31.563 31.823 0.061 0.000 0.641 290 V HN 0.351 nan 8.190 nan 0.000 0.445 291 L N 0.057 121.404 121.223 0.206 0.000 2.005 291 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 291 L C 0.214 177.247 176.870 0.271 0.000 1.072 291 L CA 1.830 56.796 54.840 0.210 0.000 0.744 291 L CB -1.651 40.500 42.059 0.153 0.000 0.895 291 L HN 0.374 nan 8.230 nan 0.000 0.433 292 P HA -0.183 nan 4.420 nan 0.000 0.216 292 P C 1.789 179.147 177.300 0.097 0.000 1.153 292 P CA 1.657 64.901 63.100 0.241 0.000 0.848 292 P CB -0.044 31.726 31.700 0.117 0.000 0.787 293 M N -0.572 119.106 119.600 0.131 0.000 2.159 293 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 293 M C 2.304 178.605 176.300 0.002 0.000 1.063 293 M CA 1.961 57.309 55.300 0.080 0.000 1.110 293 M CB -0.905 31.802 32.600 0.179 0.000 1.374 293 M HN -0.095 nan 8.290 nan 0.000 0.411 294 A N 0.585 123.459 122.820 0.089 0.000 1.933 294 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 294 A C 2.089 179.624 177.584 -0.080 0.000 1.175 294 A CA 1.397 53.444 52.037 0.015 0.000 0.628 294 A CB -0.889 18.226 19.000 0.193 0.000 0.814 294 A HN 0.461 nan 8.150 nan 0.000 0.444 295 L N -0.995 120.176 121.223 -0.086 0.000 2.141 295 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 295 L C 2.917 179.326 176.870 -0.767 0.000 1.094 295 L CA 0.884 55.584 54.840 -0.233 0.000 0.763 295 L CB -0.367 41.709 42.059 0.028 0.000 0.908 295 L HN 0.427 nan 8.230 nan 0.000 0.437 296 A N -0.541 121.821 122.820 -0.763 0.000 2.119 296 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 296 A C 1.911 179.312 177.584 -0.305 0.000 1.153 296 A CA 0.994 52.596 52.037 -0.725 0.000 0.692 296 A CB -0.508 18.336 19.000 -0.260 0.000 0.799 296 A HN 0.526 nan 8.150 nan 0.000 0.458 297 G N -2.776 105.885 108.800 -0.232 0.000 2.179 297 G HA2 0.206 4.165 3.960 -0.000 0.000 0.260 297 G HA3 0.206 4.165 3.960 -0.000 0.000 0.260 297 G C 0.271 175.093 174.900 -0.130 0.000 0.977 297 G CA 0.690 45.699 45.100 -0.151 0.000 0.641 297 G HN 2.027 nan 8.290 nan 0.000 0.533 298 A N -1.717 121.031 122.820 -0.119 0.000 2.599 298 A HA 1.110 5.430 4.320 -0.000 0.000 0.294 298 A C 0.314 177.865 177.584 -0.055 0.000 1.055 298 A CA 0.901 52.883 52.037 -0.091 0.000 0.683 298 A CB 1.009 19.976 19.000 -0.055 0.000 1.278 298 A HN 2.440 nan 8.150 nan 0.000 0.412 299 G N -0.017 108.759 108.800 -0.040 0.000 2.345 299 G HA2 0.617 4.577 3.960 -0.000 0.000 0.310 299 G HA3 0.617 4.577 3.960 -0.000 0.000 0.310 299 G C -1.362 173.549 174.900 0.018 0.000 1.476 299 G CA 0.149 45.260 45.100 0.017 0.000 0.978 299 G HN 1.879 nan 8.290 nan 0.000 0.656 300 E N -1.370 118.872 120.200 0.069 0.000 2.407 300 E HA 0.793 5.143 4.350 -0.000 0.000 0.279 300 E C -1.294 175.394 176.600 0.146 0.000 1.012 300 E CA -1.237 55.170 56.400 0.012 0.000 0.800 300 E CB 2.350 32.030 29.700 -0.034 0.000 1.276 300 E HN 1.556 nan 8.360 nan 0.000 0.452 301 F N -1.413 118.574 119.950 0.062 0.000 2.686 301 F HA 0.709 5.236 4.527 -0.000 0.000 0.311 301 F C -0.919 174.912 175.800 0.052 0.000 1.128 301 F CA -0.800 57.234 58.000 0.056 0.000 0.946 301 F CB 1.476 40.517 39.000 0.068 0.000 1.336 301 F HN 0.496 nan 8.300 nan 0.000 0.457 302 T N -0.109 114.618 114.554 0.288 0.000 2.925 302 T HA 0.778 5.128 4.350 -0.000 0.000 0.285 302 T C -1.203 173.690 174.700 0.321 0.000 1.021 302 T CA -0.856 61.357 62.100 0.189 0.000 1.042 302 T CB 1.732 70.655 68.868 0.092 0.000 1.037 302 T HN 1.219 nan 8.240 nan 0.000 0.481 303 V N 0.981 121.028 119.914 0.221 0.000 2.932 303 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 303 V C 0.809 176.936 176.094 0.055 0.000 1.147 303 V CA -0.201 62.221 62.300 0.204 0.000 0.951 303 V CB 1.686 33.703 31.823 0.322 0.000 1.031 303 V HN 1.210 nan 8.190 nan 0.000 0.426 304 A N 3.978 126.789 122.820 -0.014 0.000 1.930 304 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 304 A C 0.833 178.167 177.584 -0.418 0.000 1.175 304 A CA 1.285 53.171 52.037 -0.251 0.000 0.627 304 A CB -0.218 18.589 19.000 -0.322 0.000 0.815 304 A HN 0.878 nan 8.150 nan 0.000 0.443 305 H N -0.813 118.289 119.070 0.054 0.000 2.974 305 H HA 0.297 4.853 4.556 -0.000 0.000 0.285 305 H C -2.900 172.447 175.328 0.032 0.000 1.227 305 H CA -2.255 53.810 56.048 0.030 0.000 1.569 305 H CB 0.331 30.099 29.762 0.011 0.000 1.648 305 H HN 0.166 nan 8.280 nan 0.000 0.521 306 P HA -0.045 nan 4.420 nan 0.000 0.263 306 P C 0.347 177.693 177.300 0.076 0.000 1.195 306 P CA 0.309 63.469 63.100 0.101 0.000 0.762 306 P CB 0.687 32.427 31.700 0.066 0.000 0.799 307 S N 1.944 117.682 115.700 0.063 0.000 2.681 307 S HA 0.126 4.596 4.470 -0.000 0.000 0.270 307 S C 1.392 175.997 174.600 0.007 0.000 1.209 307 S CA -0.588 57.624 58.200 0.021 0.000 0.988 307 S CB 0.581 63.787 63.200 0.010 0.000 1.006 307 S HN 0.575 nan 8.310 nan 0.000 0.558 308 C N 0.715 119.988 119.300 -0.045 0.000 2.413 308 C HA -0.127 4.333 4.460 -0.000 0.000 0.276 308 C C 2.663 177.656 174.990 0.005 0.000 1.236 308 C CA 1.425 60.409 59.018 -0.057 0.000 1.735 308 C CB -1.920 25.741 27.740 -0.133 0.000 2.031 308 C HN 0.945 nan 8.230 nan 0.000 0.474 309 H N -0.134 118.941 119.070 0.008 0.000 2.353 309 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 309 H C 1.998 177.322 175.328 -0.006 0.000 1.090 309 H CA 1.930 57.980 56.048 0.004 0.000 1.327 309 H CB -0.877 28.902 29.762 0.028 0.000 1.383 309 H HN 0.488 nan 8.280 nan 0.000 0.508 310 L N 0.745 122.049 121.223 0.135 0.000 2.017 310 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 310 L C 2.226 179.088 176.870 -0.013 0.000 1.073 310 L CA 1.413 56.294 54.840 0.068 0.000 0.745 310 L CB -0.870 41.247 42.059 0.098 0.000 0.894 310 L HN 0.143 nan 8.230 nan 0.000 0.432 311 L N -1.333 119.887 121.223 -0.005 0.000 2.141 311 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 311 L C 2.322 179.167 176.870 -0.042 0.000 1.094 311 L CA 1.472 56.288 54.840 -0.040 0.000 0.763 311 L CB -1.131 40.916 42.059 -0.019 0.000 0.908 311 L HN 0.274 nan 8.230 nan 0.000 0.437 312 T N -0.477 114.076 114.554 -0.003 0.000 2.708 312 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 312 T C 1.761 176.443 174.700 -0.031 0.000 1.037 312 T CA 1.409 63.510 62.100 0.001 0.000 1.146 312 T CB -0.204 68.696 68.868 0.054 0.000 0.865 312 T HN 0.266 nan 8.240 nan 0.000 0.435 313 N N 0.992 119.668 118.700 -0.040 0.000 2.188 313 N HA 0.070 4.810 4.740 -0.000 0.000 0.184 313 N C 1.877 177.311 175.510 -0.128 0.000 1.018 313 N CA 0.727 53.734 53.050 -0.072 0.000 0.858 313 N CB -0.427 38.025 38.487 -0.060 0.000 0.989 313 N HN 0.375 nan 8.380 nan 0.000 0.426 314 I N 0.978 121.405 120.570 -0.239 0.000 2.163 314 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 314 I C 2.223 178.261 176.117 -0.133 0.000 1.085 314 I CA 1.220 62.275 61.300 -0.408 0.000 1.347 314 I CB -0.274 37.400 38.000 -0.543 0.000 1.044 314 I HN 0.083 nan 8.210 nan 0.000 0.408 315 A N 0.218 122.993 122.820 -0.075 0.000 1.902 315 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 315 A C 2.384 179.980 177.584 0.020 0.000 1.181 315 A CA 1.770 53.799 52.037 -0.014 0.000 0.623 315 A CB -0.897 18.094 19.000 -0.015 0.000 0.818 315 A HN 0.263 nan 8.150 nan 0.000 0.443 316 V N -0.533 119.390 119.914 0.016 0.000 2.358 316 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 316 V C 2.530 178.721 176.094 0.162 0.000 1.047 316 V CA 1.820 64.164 62.300 0.074 0.000 1.035 316 V CB -0.834 30.997 31.823 0.013 0.000 0.658 316 V HN 0.348 nan 8.190 nan 0.000 0.452 317 V N 0.123 120.101 119.914 0.107 0.000 2.332 317 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 317 V C 2.420 178.639 176.094 0.208 0.000 1.055 317 V CA 2.083 64.485 62.300 0.170 0.000 1.038 317 V CB -0.648 31.307 31.823 0.220 0.000 0.651 317 V HN 0.633 nan 8.190 nan 0.000 0.450 318 E N -0.554 119.752 120.200 0.177 0.000 2.338 318 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 318 E C 2.339 178.986 176.600 0.079 0.000 1.007 318 E CA 0.405 56.891 56.400 0.143 0.000 0.849 318 E CB -0.056 29.724 29.700 0.134 0.000 0.774 318 E HN 0.428 nan 8.360 nan 0.000 0.506 319 R N -0.342 120.196 120.500 0.064 0.000 2.119 319 R HA -0.018 4.322 4.340 -0.000 0.000 0.222 319 R C 1.573 177.783 176.300 -0.149 0.000 1.088 319 R CA 0.910 56.966 56.100 -0.072 0.000 0.984 319 R CB -0.234 29.968 30.300 -0.163 0.000 0.884 319 R HN 0.239 nan 8.270 nan 0.000 0.447 320 F N -0.425 119.518 119.950 -0.012 0.000 2.622 320 F HA 0.270 4.797 4.527 0.000 0.000 0.288 320 F C 0.784 176.579 175.800 -0.009 0.000 1.120 320 F CA 0.115 58.106 58.000 -0.015 0.000 1.423 320 F CB 0.513 39.489 39.000 -0.040 0.000 1.127 320 F HN -0.230 nan 8.300 nan 0.000 0.588 321 L N 0.281 121.608 121.223 0.173 0.000 2.370 321 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 321 L C -2.260 174.645 176.870 0.058 0.000 1.002 321 L CA -1.964 52.933 54.840 0.095 0.000 0.818 321 L CB 1.799 43.906 42.059 0.079 0.000 1.325 321 L HN -0.337 nan 8.230 nan 0.000 0.418 322 P HA 0.125 nan 4.420 nan 0.000 0.226 322 P C -0.706 176.586 177.300 -0.013 0.000 1.758 322 P CA 0.087 63.192 63.100 0.009 0.000 0.896 322 P CB 0.023 31.725 31.700 0.003 0.000 1.784 323 V N 1.454 121.361 119.914 -0.011 0.000 2.581 323 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 323 V C 0.315 176.376 176.094 -0.054 0.000 1.041 323 V CA -0.631 61.622 62.300 -0.078 0.000 0.907 323 V CB 2.448 34.203 31.823 -0.114 0.000 0.994 323 V HN 0.071 nan 8.190 nan 0.000 0.442 324 R N 2.445 122.871 120.500 -0.124 0.000 2.686 324 R HA 0.580 4.920 4.340 -0.000 0.000 0.286 324 R C -1.448 174.763 176.300 -0.149 0.000 0.969 324 R CA -0.585 55.498 56.100 -0.029 0.000 0.898 324 R CB 1.993 32.293 30.300 -0.000 0.000 1.183 324 R HN 0.511 nan 8.270 nan 0.000 0.456 325 F N 0.095 120.035 119.950 -0.018 0.000 2.399 325 F HA 0.355 4.882 4.527 -0.000 0.000 0.334 325 F C 1.148 176.924 175.800 -0.040 0.000 1.097 325 F CA -0.303 57.677 58.000 -0.034 0.000 1.076 325 F CB 1.750 40.731 39.000 -0.031 0.000 1.162 325 F HN 0.266 nan 8.300 nan 0.000 0.495 326 S N 3.535 119.291 115.700 0.094 0.000 2.451 326 S HA 0.752 5.222 4.470 -0.000 0.000 0.301 326 S C -1.216 173.402 174.600 0.030 0.000 1.116 326 S CA -0.529 57.694 58.200 0.039 0.000 1.093 326 S CB 0.485 63.679 63.200 -0.009 0.000 1.017 326 S HN 0.481 nan 8.310 nan 0.000 0.482 327 L N 5.351 126.585 121.223 0.018 0.000 2.349 327 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 327 L C -0.746 176.116 176.870 -0.012 0.000 0.996 327 L CA -0.068 54.767 54.840 -0.008 0.000 0.825 327 L CB 1.584 43.642 42.059 -0.002 0.000 1.243 327 L HN 0.698 nan 8.230 nan 0.000 0.412 328 I N 2.820 123.375 120.570 -0.024 0.000 2.447 328 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 328 I C -0.179 175.927 176.117 -0.019 0.000 1.023 328 I CA -0.640 60.649 61.300 -0.018 0.000 1.083 328 I CB 1.934 39.922 38.000 -0.020 0.000 1.245 328 I HN 0.461 nan 8.210 nan 0.000 0.434 329 E N 4.581 124.773 120.200 -0.012 0.000 2.229 329 E HA 0.390 4.740 4.350 -0.000 0.000 0.283 329 E C -1.105 175.488 176.600 -0.013 0.000 1.030 329 E CA -0.044 56.348 56.400 -0.013 0.000 0.836 329 E CB 1.639 31.335 29.700 -0.006 0.000 1.068 329 E HN 0.477 nan 8.360 nan 0.000 0.401 330 T N 3.780 118.325 114.554 -0.016 0.000 2.881 330 T HA 0.132 4.482 4.350 -0.000 0.000 0.291 330 T C -0.818 173.872 174.700 -0.016 0.000 0.990 330 T CA -0.711 61.381 62.100 -0.014 0.000 0.976 330 T CB 0.723 69.584 68.868 -0.013 0.000 0.970 330 T HN 0.405 nan 8.240 nan 0.000 0.438 331 D N 2.294 122.686 120.400 -0.014 0.000 2.737 331 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 331 D C 1.283 177.568 176.300 -0.024 0.000 1.155 331 D CA 2.161 56.152 54.000 -0.015 0.000 0.667 331 D CB -1.334 39.458 40.800 -0.014 0.000 1.060 331 D HN 1.252 nan 8.370 nan 0.000 0.427 332 G N -2.617 106.166 108.800 -0.029 0.000 2.176 332 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.232 332 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.232 332 G C 0.301 175.147 174.900 -0.090 0.000 0.986 332 G CA 0.634 45.705 45.100 -0.050 0.000 0.643 332 G HN 1.332 nan 8.290 nan 0.000 0.522 333 V N -2.625 117.251 119.914 -0.063 0.000 3.001 333 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 333 V C -0.126 175.946 176.094 -0.036 0.000 1.099 333 V CA -0.314 61.948 62.300 -0.064 0.000 0.989 333 V CB 2.035 33.834 31.823 -0.039 0.000 1.040 333 V HN 0.392 nan 8.190 nan 0.000 0.434 334 T N 3.129 117.669 114.554 -0.023 0.000 2.779 334 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 334 T C -0.241 174.439 174.700 -0.033 0.000 0.987 334 T CA -0.351 61.737 62.100 -0.020 0.000 0.966 334 T CB 1.020 69.883 68.868 -0.009 0.000 0.933 334 T HN 0.897 nan 8.240 nan 0.000 0.442 335 R N 3.028 123.497 120.500 -0.052 0.000 2.265 335 R HA 0.513 4.853 4.340 -0.000 0.000 0.314 335 R C -1.195 175.010 176.300 -0.157 0.000 1.053 335 R CA -0.361 55.684 56.100 -0.092 0.000 0.931 335 R CB 0.418 30.682 30.300 -0.059 0.000 1.024 335 R HN 0.398 nan 8.270 nan 0.000 0.457 336 V N 4.684 124.394 119.914 -0.341 0.000 2.370 336 V HA 0.348 4.468 4.120 -0.000 0.000 0.283 336 V C -0.364 175.544 176.094 -0.311 0.000 1.023 336 V CA -0.418 61.659 62.300 -0.372 0.000 0.857 336 V CB 1.322 32.669 31.823 -0.793 0.000 0.985 336 V HN 0.982 nan 8.190 nan 0.000 0.443 337 S N 5.436 121.072 115.700 -0.107 0.000 2.595 337 S HA 0.726 5.196 4.470 -0.000 0.000 0.281 337 S C -0.870 173.631 174.600 -0.165 0.000 1.117 337 S CA -0.945 57.188 58.200 -0.113 0.000 0.873 337 S CB 1.992 65.135 63.200 -0.095 0.000 1.108 337 S HN 0.338 nan 8.310 nan 0.000 0.477 338 I N 1.941 122.364 120.570 -0.244 0.000 2.474 338 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 338 I C 1.213 177.190 176.117 -0.233 0.000 1.048 338 I CA -0.104 60.962 61.300 -0.391 0.000 1.383 338 I CB 0.408 38.201 38.000 -0.345 0.000 1.412 338 I HN 0.886 nan 8.210 nan 0.000 0.531 339 E N 0.000 120.060 120.200 -0.233 0.000 2.725 339 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 339 E CA 0.000 56.319 56.400 -0.134 0.000 0.976 339 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440