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 2x3e_1_B DATA FIRST_RESID 3 DATA SEQUENCE RAAVVCGLGS YLPEAVLSND MLAAELDTSD AWISSRTGVR QRHIAGDLGS DATA SEQUENCE GDLALRAASA ALASAGLERV DAVVLATSTG DFCCPATAPR VAARLGLVGA DATA SEQUENCE LAFDLSAAAT GFVYGLASVG SLISAGLADS ALLVGVDTFS HTLDPADRST DATA SEQUENCE RALFGDGAGA VVLRAGDAEE EGALLAFDLG SDGHQFDLLM TPAVSRAXXX DATA SEQUENCE XXXXXNYFRM DGKAVFGQAV TQMSDSVRRV LDRVGWQASD LHHLVPHQAN DATA SEQUENCE TRILAAVADQ LDLPVERVVS NIAEVGNTVA ASIPLALAHG LRQGILRDGG DATA SEQUENCE NMVLTGFGAG LTWGSVALRW PKIVP 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.310 176.300 0.017 0.000 0.893 3 R CA 0.000 56.107 56.100 0.011 0.000 0.921 3 R CB 0.000 30.305 30.300 0.008 0.000 0.687 4 A N 2.695 125.527 122.820 0.020 0.000 2.269 4 A HA 0.889 5.204 4.320 -0.009 0.000 0.319 4 A C -0.561 177.041 177.584 0.029 0.000 1.110 4 A CA -0.187 51.868 52.037 0.030 0.000 0.847 4 A CB 1.398 20.415 19.000 0.029 0.000 1.161 4 A HN 0.796 nan 8.150 nan 0.000 0.497 5 A N 0.316 123.162 122.820 0.044 0.000 2.288 5 A HA 0.618 4.933 4.320 -0.009 0.000 0.320 5 A C -0.795 176.809 177.584 0.033 0.000 1.217 5 A CA -0.396 51.664 52.037 0.039 0.000 0.840 5 A CB 0.626 19.659 19.000 0.055 0.000 1.179 5 A HN 1.034 nan 8.150 nan 0.000 0.504 6 V N 3.614 123.535 119.914 0.013 0.000 2.487 6 V HA 0.248 4.363 4.120 -0.009 0.000 0.298 6 V C 0.041 176.121 176.094 -0.024 0.000 1.028 6 V CA -0.668 61.628 62.300 -0.007 0.000 0.860 6 V CB 1.670 33.483 31.823 -0.018 0.000 0.991 6 V HN 0.668 nan 8.190 nan 0.000 0.427 7 V N 4.575 124.463 119.914 -0.042 0.000 2.529 7 V HA 0.034 4.148 4.120 -0.009 0.000 0.292 7 V C 1.014 177.029 176.094 -0.131 0.000 1.028 7 V CA 0.498 62.756 62.300 -0.071 0.000 1.074 7 V CB 0.574 32.336 31.823 -0.102 0.000 0.958 7 V HN 1.218 nan 8.190 nan 0.000 0.481 8 C N 1.985 121.232 119.300 -0.089 0.000 3.626 8 C HA 0.742 5.197 4.460 -0.009 0.000 0.276 8 C C 0.585 175.537 174.990 -0.064 0.000 1.694 8 C CA -0.098 58.864 59.018 -0.094 0.000 1.785 8 C CB -0.826 26.879 27.740 -0.059 0.000 3.152 8 C HN 1.012 nan 8.230 nan 0.000 0.571 9 G N 0.518 109.295 108.800 -0.038 0.000 2.703 9 G HA2 0.609 4.564 3.960 -0.009 0.000 0.294 9 G HA3 0.609 4.564 3.960 -0.009 0.000 0.294 9 G C -2.319 172.619 174.900 0.063 0.000 1.451 9 G CA -0.354 44.750 45.100 0.007 0.000 0.869 9 G HN 0.510 nan 8.290 nan 0.000 0.516 10 L N 0.669 121.947 121.223 0.093 0.000 2.455 10 L HA 0.964 5.299 4.340 -0.009 0.000 0.264 10 L C 0.056 176.987 176.870 0.103 0.000 0.968 10 L CA 0.076 55.002 54.840 0.144 0.000 0.827 10 L CB 2.193 44.392 42.059 0.233 0.000 1.317 10 L HN 1.262 nan 8.230 nan 0.000 0.407 11 G N 1.428 110.285 108.800 0.095 0.000 2.677 11 G HA2 0.719 4.673 3.960 -0.009 0.000 0.291 11 G HA3 0.719 4.673 3.960 -0.009 0.000 0.291 11 G C -1.803 173.137 174.900 0.067 0.000 1.435 11 G CA 0.016 45.160 45.100 0.074 0.000 0.826 11 G HN 1.015 nan 8.290 nan 0.000 0.491 12 S N -1.111 114.629 115.700 0.067 0.000 2.588 12 S HA 0.772 5.237 4.470 -0.009 0.000 0.269 12 S C -1.916 172.761 174.600 0.129 0.000 1.157 12 S CA -0.869 57.369 58.200 0.062 0.000 0.824 12 S CB 2.115 65.317 63.200 0.004 0.000 1.126 12 S HN 1.704 nan 8.310 nan 0.000 0.464 13 Y N 0.732 121.008 120.300 -0.040 0.000 2.401 13 Y HA 0.657 5.202 4.550 -0.009 0.000 0.330 13 Y C -2.023 173.828 175.900 -0.081 0.000 1.071 13 Y CA -0.837 57.234 58.100 -0.048 0.000 1.049 13 Y CB 1.208 39.655 38.460 -0.021 0.000 1.239 13 Y HN 0.911 nan 8.280 nan 0.000 0.437 14 L N 8.320 129.078 121.223 -0.775 0.000 2.317 14 L HA 0.612 4.947 4.340 -0.009 0.000 0.281 14 L C -2.204 174.127 176.870 -0.898 0.000 1.024 14 L CA -2.124 52.282 54.840 -0.723 0.000 0.810 14 L CB 1.776 43.303 42.059 -0.886 0.000 1.240 14 L HN 0.511 nan 8.230 nan 0.000 0.427 15 P HA -0.016 nan 4.420 nan 0.000 0.269 15 P C 0.246 177.541 177.300 -0.009 0.000 1.215 15 P CA -0.089 62.930 63.100 -0.135 0.000 0.780 15 P CB 0.949 32.678 31.700 0.050 0.000 0.898 16 E N 2.137 122.358 120.200 0.034 0.000 2.085 16 E HA -0.117 4.228 4.350 -0.009 0.000 0.194 16 E C 0.545 177.187 176.600 0.070 0.000 0.994 16 E CA 0.626 57.066 56.400 0.067 0.000 0.801 16 E CB -0.283 29.462 29.700 0.074 0.000 0.743 16 E HN 0.610 nan 8.360 nan 0.000 0.453 17 A N 0.921 123.771 122.820 0.051 0.000 2.488 17 A HA 0.298 4.613 4.320 -0.009 0.000 0.249 17 A C -0.439 177.100 177.584 -0.074 0.000 1.083 17 A CA -0.133 51.906 52.037 0.003 0.000 0.768 17 A CB 0.765 19.777 19.000 0.019 0.000 1.017 17 A HN 0.111 nan 8.150 nan 0.000 0.496 18 V N 4.036 123.867 119.914 -0.138 0.000 2.487 18 V HA 0.321 4.436 4.120 -0.009 0.000 0.298 18 V C -0.518 175.494 176.094 -0.137 0.000 1.028 18 V CA -0.529 61.619 62.300 -0.254 0.000 0.860 18 V CB 1.470 33.092 31.823 -0.335 0.000 0.991 18 V HN 0.814 nan 8.190 nan 0.000 0.427 19 L N 6.323 127.476 121.223 -0.115 0.000 2.259 19 L HA 0.569 4.904 4.340 -0.009 0.000 0.288 19 L C 0.620 177.452 176.870 -0.063 0.000 1.051 19 L CA 0.408 55.211 54.840 -0.061 0.000 0.824 19 L CB 1.131 43.174 42.059 -0.027 0.000 1.206 19 L HN 0.800 nan 8.230 nan 0.000 0.429 20 S N 2.815 118.484 115.700 -0.052 0.000 2.632 20 S HA 0.293 4.757 4.470 -0.009 0.000 0.267 20 S C 0.988 175.578 174.600 -0.016 0.000 1.276 20 S CA -0.508 57.668 58.200 -0.041 0.000 0.998 20 S CB 0.759 63.937 63.200 -0.037 0.000 0.953 20 S HN 0.680 nan 8.310 nan 0.000 0.547 21 N N 1.502 120.198 118.700 -0.007 0.000 2.149 21 N HA -0.110 4.625 4.740 -0.009 0.000 0.188 21 N C 1.012 176.531 175.510 0.015 0.000 1.019 21 N CA 1.612 54.671 53.050 0.015 0.000 0.857 21 N CB -0.639 37.860 38.487 0.020 0.000 0.997 21 N HN 0.673 nan 8.380 nan 0.000 0.426 22 D N 0.086 120.489 120.400 0.004 0.000 2.144 22 D HA -0.085 4.550 4.640 -0.009 0.000 0.199 22 D C 1.977 178.276 176.300 -0.001 0.000 0.984 22 D CA 0.781 54.783 54.000 0.002 0.000 0.834 22 D CB -0.139 40.660 40.800 -0.003 0.000 0.955 22 D HN 0.314 nan 8.370 nan 0.000 0.465 23 M N -0.317 119.280 119.600 -0.005 0.000 2.067 23 M HA -0.139 4.335 4.480 -0.009 0.000 0.260 23 M C 2.118 178.417 176.300 -0.002 0.000 1.069 23 M CA 0.887 56.183 55.300 -0.006 0.000 1.117 23 M CB -0.198 32.396 32.600 -0.010 0.000 1.334 23 M HN 0.021 nan 8.290 nan 0.000 0.407 24 L N 0.591 121.816 121.223 0.004 0.000 2.046 24 L HA -0.086 4.249 4.340 -0.009 0.000 0.208 24 L C 2.550 179.422 176.870 0.003 0.000 1.077 24 L CA 2.055 56.901 54.840 0.010 0.000 0.747 24 L CB -0.900 41.177 42.059 0.029 0.000 0.896 24 L HN 0.237 nan 8.230 nan 0.000 0.432 25 A N -0.613 122.212 122.820 0.008 0.000 1.940 25 A HA -0.178 4.137 4.320 -0.009 0.000 0.219 25 A C 2.439 180.013 177.584 -0.017 0.000 1.176 25 A CA 1.962 53.997 52.037 -0.003 0.000 0.631 25 A CB -1.116 17.890 19.000 0.011 0.000 0.814 25 A HN 0.561 nan 8.150 nan 0.000 0.446 26 A N -0.728 122.086 122.820 -0.011 0.000 1.930 26 A HA -0.136 4.179 4.320 -0.009 0.000 0.217 26 A C 2.053 179.626 177.584 -0.019 0.000 1.175 26 A CA 1.701 53.730 52.037 -0.014 0.000 0.627 26 A CB -0.439 18.555 19.000 -0.010 0.000 0.815 26 A HN 0.665 nan 8.150 nan 0.000 0.443 27 E N -0.383 119.807 120.200 -0.017 0.000 2.072 27 E HA -0.029 4.316 4.350 -0.009 0.000 0.190 27 E C 1.235 177.818 176.600 -0.030 0.000 0.982 27 E CA 0.830 57.219 56.400 -0.019 0.000 0.803 27 E CB -0.059 29.633 29.700 -0.013 0.000 0.755 27 E HN 0.588 nan 8.360 nan 0.000 0.453 28 L N 0.553 121.752 121.223 -0.040 0.000 2.728 28 L HA 0.182 4.517 4.340 -0.009 0.000 0.238 28 L C -0.653 176.166 176.870 -0.085 0.000 1.143 28 L CA -0.151 54.652 54.840 -0.062 0.000 0.937 28 L CB 0.062 42.080 42.059 -0.069 0.000 1.225 28 L HN 0.023 nan 8.230 nan 0.000 0.507 29 D N 0.091 120.449 120.400 -0.069 0.000 2.705 29 D HA -0.180 4.455 4.640 -0.009 0.000 0.240 29 D C 0.439 176.671 176.300 -0.113 0.000 1.137 29 D CA 1.211 55.166 54.000 -0.075 0.000 0.677 29 D CB -0.817 39.941 40.800 -0.069 0.000 1.049 29 D HN 0.339 nan 8.370 nan 0.000 0.427 30 T N -1.898 112.587 114.554 -0.114 0.000 2.619 30 T HA 0.810 5.155 4.350 -0.009 0.000 0.244 30 T C -0.626 174.046 174.700 -0.047 0.000 0.893 30 T CA 0.291 62.300 62.100 -0.152 0.000 1.093 30 T CB 1.288 69.987 68.868 -0.282 0.000 1.567 30 T HN 0.313 nan 8.240 nan 0.000 0.549 31 S N -0.298 115.417 115.700 0.024 0.000 2.588 31 S HA 0.413 4.878 4.470 -0.009 0.000 0.275 31 S C 0.319 174.996 174.600 0.130 0.000 1.130 31 S CA -0.408 57.837 58.200 0.075 0.000 0.855 31 S CB 1.517 64.767 63.200 0.083 0.000 1.116 31 S HN 0.715 nan 8.310 nan 0.000 0.472 32 D N 1.731 122.180 120.400 0.083 0.000 2.123 32 D HA -0.083 4.551 4.640 -0.009 0.000 0.196 32 D C 2.031 178.379 176.300 0.079 0.000 0.992 32 D CA 2.081 56.124 54.000 0.071 0.000 0.833 32 D CB -0.413 40.408 40.800 0.036 0.000 0.954 32 D HN 0.715 nan 8.370 nan 0.000 0.455 33 A N -0.319 122.551 122.820 0.084 0.000 1.883 33 A HA -0.144 4.171 4.320 -0.009 0.000 0.217 33 A C 2.252 179.893 177.584 0.095 0.000 1.186 33 A CA 1.698 53.777 52.037 0.070 0.000 0.624 33 A CB -1.568 17.473 19.000 0.068 0.000 0.822 33 A HN 0.602 nan 8.150 nan 0.000 0.444 34 W N 0.449 121.737 121.300 -0.019 0.000 2.381 34 W HA -0.125 4.530 4.660 -0.009 0.000 0.301 34 W C 1.825 178.331 176.519 -0.022 0.000 1.205 34 W CA 1.867 59.200 57.345 -0.020 0.000 1.285 34 W CB -0.170 29.281 29.460 -0.016 0.000 1.133 34 W HN 0.299 nan 8.180 nan 0.000 0.521 35 I N -0.082 120.660 120.570 0.288 0.000 2.179 35 I HA -0.349 3.816 4.170 -0.009 0.000 0.242 35 I C 2.525 178.582 176.117 -0.100 0.000 1.088 35 I CA 1.717 63.085 61.300 0.112 0.000 1.357 35 I CB -0.887 37.228 38.000 0.192 0.000 1.051 35 I HN -0.142 nan 8.210 nan 0.000 0.409 36 S N -0.134 115.532 115.700 -0.057 0.000 2.368 36 S HA -0.185 4.280 4.470 -0.009 0.000 0.224 36 S C 2.171 176.690 174.600 -0.136 0.000 1.029 36 S CA 1.637 59.787 58.200 -0.083 0.000 0.988 36 S CB -0.240 62.933 63.200 -0.045 0.000 0.838 36 S HN 0.441 nan 8.310 nan 0.000 0.462 37 S N 1.229 116.829 115.700 -0.168 0.000 2.356 37 S HA -0.144 4.321 4.470 -0.009 0.000 0.223 37 S C 2.016 176.443 174.600 -0.288 0.000 1.032 37 S CA 1.484 59.561 58.200 -0.205 0.000 1.005 37 S CB -0.214 62.863 63.200 -0.206 0.000 0.867 37 S HN 0.386 nan 8.310 nan 0.000 0.449 38 R N 0.519 120.743 120.500 -0.461 0.000 2.062 38 R HA -0.009 4.326 4.340 -0.009 0.000 0.229 38 R C 2.347 178.456 176.300 -0.319 0.000 1.128 38 R CA 2.490 58.279 56.100 -0.517 0.000 0.960 38 R CB -0.829 28.887 30.300 -0.975 0.000 0.855 38 R HN 0.606 nan 8.270 nan 0.000 0.432 39 T N -5.463 108.930 114.554 -0.267 0.000 2.969 39 T HA 0.286 4.631 4.350 -0.009 0.000 0.250 39 T C 1.389 175.999 174.700 -0.150 0.000 1.021 39 T CA 0.365 62.352 62.100 -0.187 0.000 1.003 39 T CB 0.510 69.277 68.868 -0.169 0.000 1.040 39 T HN 0.359 nan 8.240 nan 0.000 0.492 40 G N 1.197 109.914 108.800 -0.138 0.000 2.179 40 G HA2 -0.228 3.727 3.960 -0.009 0.000 0.260 40 G HA3 -0.228 3.727 3.960 -0.009 0.000 0.260 40 G C 0.059 174.900 174.900 -0.099 0.000 0.977 40 G CA 0.098 45.132 45.100 -0.110 0.000 0.641 40 G HN 0.778 nan 8.290 nan 0.000 0.533 41 V N 0.901 120.756 119.914 -0.098 0.000 2.546 41 V HA 0.491 4.606 4.120 -0.009 0.000 0.284 41 V C 1.415 177.477 176.094 -0.053 0.000 1.050 41 V CA -0.110 62.142 62.300 -0.080 0.000 0.981 41 V CB 1.488 33.263 31.823 -0.080 0.000 0.990 41 V HN 0.350 nan 8.190 nan 0.000 0.474 42 R N 2.450 122.921 120.500 -0.049 0.000 2.287 42 R HA 0.221 4.556 4.340 -0.009 0.000 0.197 42 R C 0.141 176.419 176.300 -0.036 0.000 0.900 42 R CA 0.126 56.205 56.100 -0.035 0.000 1.052 42 R CB 0.765 31.044 30.300 -0.035 0.000 1.117 42 R HN 0.918 nan 8.270 nan 0.000 0.568 43 Q N 0.658 120.431 119.800 -0.045 0.000 2.630 43 Q HA 0.459 4.794 4.340 -0.009 0.000 0.295 43 Q C -1.334 174.632 176.000 -0.058 0.000 0.944 43 Q CA -1.249 54.516 55.803 -0.063 0.000 0.766 43 Q CB 1.798 30.480 28.738 -0.094 0.000 1.471 43 Q HN -0.126 nan 8.270 nan 0.000 0.416 44 R N 0.325 120.775 120.500 -0.083 0.000 2.643 44 R HA 0.459 4.794 4.340 -0.009 0.000 0.269 44 R C -1.530 174.711 176.300 -0.098 0.000 1.037 44 R CA -0.610 55.473 56.100 -0.029 0.000 0.894 44 R CB 1.016 31.323 30.300 0.011 0.000 1.238 44 R HN 0.846 nan 8.270 nan 0.000 0.459 45 H N 2.481 121.527 119.070 -0.040 0.000 2.502 45 H HA 0.440 4.992 4.556 -0.008 0.000 0.327 45 H C -0.144 175.162 175.328 -0.037 0.000 1.099 45 H CA -0.500 55.519 56.048 -0.048 0.000 1.323 45 H CB 1.705 31.418 29.762 -0.082 0.000 1.450 45 H HN 0.255 nan 8.280 nan 0.000 0.502 46 I N 1.950 122.551 120.570 0.052 0.000 2.418 46 I HA 0.111 4.276 4.170 -0.009 0.000 0.287 46 I C 1.221 177.353 176.117 0.026 0.000 1.008 46 I CA -0.388 60.924 61.300 0.019 0.000 1.104 46 I CB 1.160 39.165 38.000 0.009 0.000 1.264 46 I HN 0.680 nan 8.210 nan 0.000 0.438 47 A N 4.898 127.708 122.820 -0.016 0.000 1.898 47 A HA 0.230 4.545 4.320 -0.009 0.000 0.216 47 A C 1.683 179.338 177.584 0.118 0.000 1.181 47 A CA 1.490 53.546 52.037 0.032 0.000 0.620 47 A CB -0.656 18.320 19.000 -0.041 0.000 0.819 47 A HN 1.138 nan 8.150 nan 0.000 0.442 48 G N -0.425 108.466 108.800 0.152 0.000 2.602 48 G HA2 -0.420 3.535 3.960 -0.009 0.000 0.310 48 G HA3 -0.420 3.535 3.960 -0.009 0.000 0.310 48 G C 0.599 175.655 174.900 0.259 0.000 1.183 48 G CA 0.727 45.950 45.100 0.206 0.000 0.979 48 G HN 0.349 nan 8.290 nan 0.000 0.545 49 D N 1.110 121.594 120.400 0.141 0.000 2.269 49 D HA 0.094 4.729 4.640 -0.009 0.000 0.208 49 D C 1.570 177.927 176.300 0.095 0.000 0.963 49 D CA 0.487 54.540 54.000 0.088 0.000 0.864 49 D CB -0.117 40.719 40.800 0.060 0.000 0.936 49 D HN 0.420 nan 8.370 nan 0.000 0.505 50 L N 0.717 122.022 121.223 0.137 0.000 2.416 50 L HA 0.325 4.660 4.340 -0.009 0.000 0.272 50 L C 1.295 178.278 176.870 0.188 0.000 1.161 50 L CA -0.400 54.518 54.840 0.131 0.000 0.845 50 L CB 0.971 43.115 42.059 0.143 0.000 1.119 50 L HN -0.071 nan 8.230 nan 0.000 0.464 51 G N 0.928 109.797 108.800 0.114 0.000 2.552 51 G HA2 0.282 4.236 3.960 -0.009 0.000 0.318 51 G HA3 0.282 4.236 3.960 -0.009 0.000 0.318 51 G C 0.673 175.624 174.900 0.085 0.000 1.240 51 G CA -0.395 44.777 45.100 0.119 0.000 1.002 51 G HN 0.625 nan 8.290 nan 0.000 0.493 52 S N -0.263 115.473 115.700 0.061 0.000 2.383 52 S HA -0.140 4.324 4.470 -0.009 0.000 0.229 52 S C 2.542 177.150 174.600 0.013 0.000 1.030 52 S CA 1.622 59.847 58.200 0.042 0.000 1.002 52 S CB -0.495 62.725 63.200 0.033 0.000 0.829 52 S HN 0.826 nan 8.310 nan 0.000 0.467 53 G N 1.939 110.720 108.800 -0.033 0.000 2.440 53 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.218 53 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.218 53 G C 1.071 175.963 174.900 -0.014 0.000 1.154 53 G CA 1.062 46.142 45.100 -0.034 0.000 0.767 53 G HN 0.412 nan 8.290 nan 0.000 0.552 54 D N 0.621 121.016 120.400 -0.007 0.000 2.097 54 D HA -0.069 4.566 4.640 -0.009 0.000 0.195 54 D C 2.714 178.991 176.300 -0.038 0.000 0.989 54 D CA 0.634 54.622 54.000 -0.019 0.000 0.827 54 D CB -0.275 40.531 40.800 0.010 0.000 0.966 54 D HN 0.312 nan 8.370 nan 0.000 0.456 55 L N 0.816 122.065 121.223 0.043 0.000 2.056 55 L HA -0.106 4.229 4.340 -0.009 0.000 0.207 55 L C 2.646 179.555 176.870 0.065 0.000 1.078 55 L CA 1.032 55.947 54.840 0.126 0.000 0.749 55 L CB -0.528 41.649 42.059 0.197 0.000 0.901 55 L HN -0.043 nan 8.230 nan 0.000 0.433 56 A N 0.217 123.061 122.820 0.040 0.000 1.933 56 A HA -0.212 4.102 4.320 -0.009 0.000 0.218 56 A C 2.231 179.818 177.584 0.004 0.000 1.175 56 A CA 1.562 53.618 52.037 0.032 0.000 0.628 56 A CB -0.627 18.389 19.000 0.026 0.000 0.814 56 A HN 0.317 nan 8.150 nan 0.000 0.444 57 L N -0.303 120.905 121.223 -0.026 0.000 2.012 57 L HA -0.155 4.180 4.340 -0.009 0.000 0.210 57 L C 2.431 179.258 176.870 -0.071 0.000 1.073 57 L CA 1.884 56.698 54.840 -0.043 0.000 0.748 57 L CB -0.562 41.464 42.059 -0.054 0.000 0.891 57 L HN 0.238 nan 8.230 nan 0.000 0.431 58 R N -0.024 120.387 120.500 -0.148 0.000 2.073 58 R HA -0.059 4.276 4.340 -0.009 0.000 0.234 58 R C 2.226 178.501 176.300 -0.041 0.000 1.134 58 R CA 1.462 57.439 56.100 -0.205 0.000 0.952 58 R CB -1.426 28.486 30.300 -0.647 0.000 0.850 58 R HN 0.540 nan 8.270 nan 0.000 0.433 59 A N 1.269 124.109 122.820 0.034 0.000 1.883 59 A HA -0.111 4.204 4.320 -0.009 0.000 0.217 59 A C 2.427 180.042 177.584 0.051 0.000 1.186 59 A CA 2.057 54.141 52.037 0.078 0.000 0.624 59 A CB -0.678 18.378 19.000 0.092 0.000 0.822 59 A HN 0.366 nan 8.150 nan 0.000 0.444 60 A N -0.553 122.286 122.820 0.033 0.000 1.877 60 A HA -0.090 4.225 4.320 -0.009 0.000 0.216 60 A C 2.458 180.054 177.584 0.019 0.000 1.186 60 A CA 2.160 54.214 52.037 0.028 0.000 0.620 60 A CB -1.008 18.002 19.000 0.016 0.000 0.822 60 A HN 0.469 nan 8.150 nan 0.000 0.443 61 S N -0.022 115.680 115.700 0.004 0.000 2.370 61 S HA -0.115 4.349 4.470 -0.009 0.000 0.226 61 S C 2.306 176.913 174.600 0.013 0.000 1.033 61 S CA 1.357 59.558 58.200 0.000 0.000 1.011 61 S CB -0.555 62.634 63.200 -0.017 0.000 0.852 61 S HN 0.825 nan 8.310 nan 0.000 0.457 62 A N 1.514 124.348 122.820 0.023 0.000 1.902 62 A HA 0.076 4.391 4.320 -0.009 0.000 0.217 62 A C 2.360 179.968 177.584 0.040 0.000 1.181 62 A CA 1.778 53.837 52.037 0.036 0.000 0.623 62 A CB -1.074 17.959 19.000 0.054 0.000 0.818 62 A HN 0.532 nan 8.150 nan 0.000 0.443 63 A N -0.401 122.447 122.820 0.045 0.000 1.930 63 A HA 0.022 4.336 4.320 -0.009 0.000 0.217 63 A C 2.160 179.765 177.584 0.035 0.000 1.175 63 A CA 1.351 53.419 52.037 0.051 0.000 0.627 63 A CB -0.554 18.486 19.000 0.067 0.000 0.815 63 A HN 0.468 nan 8.150 nan 0.000 0.443 64 L N -0.724 120.514 121.223 0.026 0.000 2.012 64 L HA -0.230 4.105 4.340 -0.009 0.000 0.210 64 L C 3.125 180.003 176.870 0.014 0.000 1.073 64 L CA 1.207 56.057 54.840 0.016 0.000 0.748 64 L CB -0.567 41.499 42.059 0.012 0.000 0.891 64 L HN 0.443 nan 8.230 nan 0.000 0.431 65 A N -0.922 121.908 122.820 0.016 0.000 1.902 65 A HA -0.252 4.063 4.320 -0.009 0.000 0.217 65 A C 2.536 180.129 177.584 0.014 0.000 1.181 65 A CA 2.043 54.088 52.037 0.014 0.000 0.623 65 A CB -0.760 18.249 19.000 0.016 0.000 0.818 65 A HN 0.399 nan 8.150 nan 0.000 0.443 66 S N -0.290 115.422 115.700 0.021 0.000 2.383 66 S HA -0.058 4.407 4.470 -0.009 0.000 0.229 66 S C 1.960 176.564 174.600 0.007 0.000 1.030 66 S CA 1.619 59.831 58.200 0.020 0.000 1.002 66 S CB -0.398 62.824 63.200 0.035 0.000 0.829 66 S HN 0.856 nan 8.310 nan 0.000 0.467 67 A N -0.320 122.503 122.820 0.006 0.000 2.169 67 A HA 0.477 4.791 4.320 -0.009 0.000 0.212 67 A C 1.700 179.281 177.584 -0.005 0.000 1.153 67 A CA 0.932 52.967 52.037 -0.005 0.000 0.756 67 A CB -1.074 17.925 19.000 -0.002 0.000 0.813 67 A HN 1.446 nan 8.150 nan 0.000 0.471 68 G N -1.055 107.745 108.800 -0.000 0.000 2.176 68 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.252 68 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.252 68 G C -0.090 174.809 174.900 -0.000 0.000 1.024 68 G CA 0.560 45.660 45.100 -0.001 0.000 0.755 68 G HN 0.486 nan 8.290 nan 0.000 0.507 69 L N -1.162 120.062 121.223 0.001 0.000 2.342 69 L HA 0.547 4.882 4.340 -0.009 0.000 0.271 69 L C 1.174 178.046 176.870 0.003 0.000 1.008 69 L CA -0.971 53.869 54.840 0.001 0.000 0.818 69 L CB 1.632 43.692 42.059 0.001 0.000 1.296 69 L HN 0.142 nan 8.230 nan 0.000 0.427 70 E N 0.963 121.165 120.200 0.002 0.000 2.340 70 E HA 0.163 4.508 4.350 -0.009 0.000 0.194 70 E C -0.099 176.503 176.600 0.003 0.000 0.996 70 E CA 0.349 56.750 56.400 0.003 0.000 0.869 70 E CB 0.716 30.417 29.700 0.002 0.000 0.835 70 E HN 0.418 nan 8.360 nan 0.000 0.493 71 R N 0.269 120.771 120.500 0.003 0.000 2.698 71 R HA 0.424 4.759 4.340 -0.009 0.000 0.275 71 R C -1.068 175.234 176.300 0.003 0.000 1.001 71 R CA -0.616 55.486 56.100 0.003 0.000 0.896 71 R CB 2.553 32.855 30.300 0.003 0.000 1.218 71 R HN -0.089 nan 8.270 nan 0.000 0.462 72 V N -2.011 117.904 119.914 0.003 0.000 3.141 72 V HA 0.461 4.576 4.120 -0.009 0.000 0.312 72 V C -0.092 176.004 176.094 0.003 0.000 1.157 72 V CA -0.767 61.535 62.300 0.002 0.000 1.041 72 V CB 2.275 34.099 31.823 0.001 0.000 1.071 72 V HN 0.644 nan 8.190 nan 0.000 0.441 73 D N 0.999 121.402 120.400 0.004 0.000 2.194 73 D HA 0.339 4.974 4.640 -0.009 0.000 0.204 73 D C 0.694 176.999 176.300 0.008 0.000 0.964 73 D CA 1.910 55.915 54.000 0.008 0.000 0.846 73 D CB 0.604 41.411 40.800 0.011 0.000 0.962 73 D HN 0.983 nan 8.370 nan 0.000 0.490 74 A N -0.025 122.794 122.820 -0.001 0.000 2.498 74 A HA 0.610 4.924 4.320 -0.009 0.000 0.298 74 A C -1.188 176.370 177.584 -0.043 0.000 1.075 74 A CA -0.534 51.495 52.037 -0.013 0.000 0.714 74 A CB 2.133 21.129 19.000 -0.007 0.000 1.299 74 A HN -0.109 nan 8.150 nan 0.000 0.407 75 V N 1.576 121.445 119.914 -0.075 0.000 2.525 75 V HA 0.516 4.630 4.120 -0.009 0.000 0.299 75 V C -0.781 175.178 176.094 -0.225 0.000 1.034 75 V CA -0.513 61.725 62.300 -0.103 0.000 0.863 75 V CB 1.560 33.350 31.823 -0.055 0.000 0.999 75 V HN 0.713 nan 8.190 nan 0.000 0.423 76 V N 6.049 125.798 119.914 -0.275 0.000 2.448 76 V HA 0.492 4.606 4.120 -0.009 0.000 0.295 76 V C -0.267 175.703 176.094 -0.208 0.000 1.025 76 V CA -0.538 61.496 62.300 -0.443 0.000 0.859 76 V CB 1.960 33.420 31.823 -0.605 0.000 0.988 76 V HN 0.634 nan 8.190 nan 0.000 0.431 77 L N 4.474 125.604 121.223 -0.154 0.000 2.265 77 L HA 0.636 4.971 4.340 -0.009 0.000 0.289 77 L C 0.559 177.425 176.870 -0.007 0.000 1.033 77 L CA -0.470 54.346 54.840 -0.039 0.000 0.814 77 L CB 1.513 43.568 42.059 -0.006 0.000 1.203 77 L HN 0.730 nan 8.230 nan 0.000 0.423 78 A N 3.028 125.873 122.820 0.041 0.000 2.310 78 A HA 0.569 4.884 4.320 -0.009 0.000 0.300 78 A C 0.082 177.716 177.584 0.084 0.000 1.269 78 A CA -0.040 52.043 52.037 0.076 0.000 0.909 78 A CB 0.502 19.576 19.000 0.123 0.000 1.144 78 A HN 0.674 nan 8.150 nan 0.000 0.540 79 T N 0.697 115.294 114.554 0.071 0.000 2.885 79 T HA 0.453 4.798 4.350 -0.009 0.000 0.322 79 T C 0.283 175.033 174.700 0.083 0.000 1.387 79 T CA -0.060 62.088 62.100 0.080 0.000 1.041 79 T CB 1.304 70.211 68.868 0.065 0.000 1.287 79 T HN 0.360 nan 8.240 nan 0.000 0.491 80 S N 1.290 117.064 115.700 0.124 0.000 2.629 80 S HA 0.200 4.665 4.470 -0.009 0.000 0.236 80 S C 0.596 175.229 174.600 0.054 0.000 1.010 80 S CA 0.065 58.331 58.200 0.110 0.000 0.981 80 S CB 0.506 63.825 63.200 0.199 0.000 0.919 80 S HN 0.899 nan 8.310 nan 0.000 0.514 81 T N -0.432 114.159 114.554 0.062 0.000 3.741 81 T HA 0.478 4.823 4.350 -0.009 0.000 0.242 81 T C 0.555 175.260 174.700 0.009 0.000 1.042 81 T CA -0.489 61.624 62.100 0.023 0.000 1.278 81 T CB 0.311 69.213 68.868 0.056 0.000 0.994 81 T HN 0.158 nan 8.240 nan 0.000 0.594 82 G N 0.453 109.247 108.800 -0.012 0.000 2.664 82 G HA2 0.283 4.238 3.960 -0.009 0.000 0.242 82 G HA3 0.283 4.238 3.960 -0.009 0.000 0.242 82 G C 0.421 175.218 174.900 -0.172 0.000 1.225 82 G CA -0.466 44.596 45.100 -0.064 0.000 0.849 82 G HN 0.279 nan 8.290 nan 0.000 0.581 83 D N -0.542 119.622 120.400 -0.395 0.000 2.219 83 D HA 0.031 4.666 4.640 -0.009 0.000 0.205 83 D C 0.354 176.172 176.300 -0.804 0.000 0.970 83 D CA 1.105 54.663 54.000 -0.735 0.000 0.851 83 D CB 0.031 40.078 40.800 -1.255 0.000 0.943 83 D HN 0.238 nan 8.370 nan 0.000 0.488 84 F N -1.540 118.416 119.950 0.011 0.000 2.620 84 F HA 0.292 4.813 4.527 -0.010 0.000 0.320 84 F C 1.138 176.940 175.800 0.003 0.000 1.069 84 F CA -1.233 56.768 58.000 0.003 0.000 0.953 84 F CB 0.712 39.715 39.000 0.005 0.000 1.322 84 F HN -0.292 nan 8.300 nan 0.000 0.479 85 C N -0.556 118.859 119.300 0.192 0.000 2.475 85 C HA 0.160 4.615 4.460 -0.009 0.000 0.279 85 C C 0.671 175.729 174.990 0.113 0.000 1.322 85 C CA -0.042 59.041 59.018 0.107 0.000 1.734 85 C CB -0.392 27.385 27.740 0.063 0.000 2.005 85 C HN 0.732 nan 8.230 nan 0.000 0.495 86 C N 1.401 120.781 119.300 0.133 0.000 2.811 86 C HA 0.579 5.034 4.460 -0.009 0.000 0.352 86 C C -2.402 172.602 174.990 0.024 0.000 1.098 86 C CA -1.141 57.927 59.018 0.082 0.000 1.295 86 C CB 0.791 28.547 27.740 0.026 0.000 1.758 86 C HN 0.435 nan 8.230 nan 0.000 0.488 87 P HA 0.508 nan 4.420 nan 0.000 0.317 87 P C -0.337 177.101 177.300 0.230 0.000 1.307 87 P CA -0.160 62.991 63.100 0.084 0.000 0.749 87 P CB 0.545 32.257 31.700 0.019 0.000 1.377 88 A N -0.501 122.427 122.820 0.180 0.000 2.386 88 A HA 0.250 4.565 4.320 -0.009 0.000 0.246 88 A C 1.364 179.095 177.584 0.244 0.000 1.089 88 A CA 0.380 52.529 52.037 0.188 0.000 0.790 88 A CB -0.877 18.216 19.000 0.156 0.000 1.042 88 A HN 0.551 nan 8.150 nan 0.000 0.497 89 T N 1.119 115.770 114.554 0.161 0.000 3.035 89 T HA 0.121 4.465 4.350 -0.009 0.000 0.259 89 T C 2.176 176.932 174.700 0.093 0.000 1.078 89 T CA 1.081 63.252 62.100 0.118 0.000 1.132 89 T CB -0.246 68.609 68.868 -0.021 0.000 0.900 89 T HN 0.854 nan 8.240 nan 0.000 0.480 90 A N 2.506 125.365 122.820 0.065 0.000 1.917 90 A HA -0.054 4.261 4.320 -0.009 0.000 0.219 90 A C 0.038 177.647 177.584 0.042 0.000 1.182 90 A CA 1.419 53.472 52.037 0.027 0.000 0.633 90 A CB -1.592 17.393 19.000 -0.024 0.000 0.819 90 A HN 0.359 nan 8.150 nan 0.000 0.448 91 P HA -0.172 nan 4.420 nan 0.000 0.215 91 P C 1.741 179.078 177.300 0.060 0.000 1.153 91 P CA 1.524 64.662 63.100 0.062 0.000 0.853 91 P CB -0.132 31.611 31.700 0.071 0.000 0.788 92 R N -0.050 120.503 120.500 0.089 0.000 2.081 92 R HA -0.100 4.235 4.340 -0.009 0.000 0.235 92 R C 1.893 178.227 176.300 0.056 0.000 1.131 92 R CA 1.465 57.617 56.100 0.088 0.000 0.960 92 R CB -0.904 29.488 30.300 0.154 0.000 0.856 92 R HN -0.021 nan 8.270 nan 0.000 0.436 93 V N 1.296 121.237 119.914 0.046 0.000 2.287 93 V HA -0.270 3.845 4.120 -0.009 0.000 0.248 93 V C 2.546 178.650 176.094 0.015 0.000 1.053 93 V CA 2.043 64.356 62.300 0.022 0.000 1.027 93 V CB -0.899 30.932 31.823 0.013 0.000 0.646 93 V HN 0.578 nan 8.190 nan 0.000 0.447 94 A N -0.100 122.730 122.820 0.016 0.000 1.908 94 A HA -0.152 4.162 4.320 -0.009 0.000 0.218 94 A C 2.424 180.017 177.584 0.014 0.000 1.181 94 A CA 2.288 54.331 52.037 0.011 0.000 0.627 94 A CB -0.815 18.192 19.000 0.011 0.000 0.818 94 A HN 0.597 nan 8.150 nan 0.000 0.445 95 A N -0.162 122.670 122.820 0.020 0.000 1.877 95 A HA -0.162 4.153 4.320 -0.009 0.000 0.216 95 A C 2.224 179.816 177.584 0.014 0.000 1.186 95 A CA 1.487 53.535 52.037 0.018 0.000 0.620 95 A CB -0.472 18.542 19.000 0.023 0.000 0.822 95 A HN 0.545 nan 8.150 nan 0.000 0.443 96 R N -0.581 119.928 120.500 0.015 0.000 2.189 96 R HA 0.072 4.407 4.340 -0.009 0.000 0.223 96 R C 1.554 177.855 176.300 0.002 0.000 1.092 96 R CA 0.846 56.951 56.100 0.008 0.000 0.989 96 R CB -0.394 29.911 30.300 0.008 0.000 0.876 96 R HN 0.484 nan 8.270 nan 0.000 0.457 97 L N -0.245 120.979 121.223 0.002 0.000 2.552 97 L HA 0.081 4.416 4.340 -0.009 0.000 0.227 97 L C 1.132 178.003 176.870 0.002 0.000 1.146 97 L CA 0.572 55.412 54.840 -0.000 0.000 0.858 97 L CB -0.041 42.018 42.059 0.001 0.000 0.969 97 L HN 0.432 nan 8.230 nan 0.000 0.451 98 G N 0.253 109.055 108.800 0.004 0.000 2.137 98 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.237 98 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.237 98 G C 0.226 175.129 174.900 0.005 0.000 1.002 98 G CA -0.204 44.899 45.100 0.004 0.000 0.702 98 G HN 0.208 nan 8.290 nan 0.000 0.515 99 L N -0.264 120.963 121.223 0.006 0.000 2.453 99 L HA 0.474 4.809 4.340 -0.009 0.000 0.261 99 L C 0.980 177.854 176.870 0.008 0.000 1.179 99 L CA -0.834 54.010 54.840 0.006 0.000 0.813 99 L CB 1.074 43.137 42.059 0.006 0.000 1.110 99 L HN -0.068 nan 8.230 nan 0.000 0.466 100 V N 1.282 121.200 119.914 0.008 0.000 2.334 100 V HA 0.215 4.329 4.120 -0.009 0.000 0.267 100 V C 0.916 177.017 176.094 0.011 0.000 1.040 100 V CA -0.215 62.090 62.300 0.009 0.000 0.866 100 V CB 0.567 32.394 31.823 0.007 0.000 1.019 100 V HN 1.036 nan 8.190 nan 0.000 0.468 101 G N 4.897 113.704 108.800 0.012 0.000 2.385 101 G HA2 -0.126 3.829 3.960 -0.009 0.000 0.284 101 G HA3 -0.126 3.829 3.960 -0.009 0.000 0.284 101 G C 0.520 175.433 174.900 0.021 0.000 0.899 101 G CA 0.277 45.386 45.100 0.016 0.000 1.204 101 G HN 1.425 nan 8.290 nan 0.000 0.486 102 A N 0.608 123.441 122.820 0.021 0.000 2.498 102 A HA 0.479 4.794 4.320 -0.009 0.000 0.239 102 A C 0.970 178.577 177.584 0.038 0.000 1.068 102 A CA -0.045 52.006 52.037 0.023 0.000 0.766 102 A CB 0.445 19.454 19.000 0.014 0.000 1.003 102 A HN 1.549 nan 8.150 nan 0.000 0.497 103 L N 2.315 123.565 121.223 0.045 0.000 2.562 103 L HA 0.399 4.734 4.340 -0.009 0.000 0.271 103 L C 0.277 177.193 176.870 0.076 0.000 1.167 103 L CA 0.267 55.157 54.840 0.082 0.000 0.917 103 L CB 0.019 42.132 42.059 0.090 0.000 1.187 103 L HN 0.811 nan 8.230 nan 0.000 0.482 104 A N 6.199 129.094 122.820 0.125 0.000 2.437 104 A HA 0.724 5.038 4.320 -0.009 0.000 0.293 104 A C -1.166 176.533 177.584 0.191 0.000 1.038 104 A CA -0.459 51.612 52.037 0.058 0.000 0.708 104 A CB 0.916 19.938 19.000 0.035 0.000 1.251 104 A HN 0.750 nan 8.150 nan 0.000 0.409 105 F N -0.338 119.626 119.950 0.024 0.000 2.741 105 F HA 0.798 5.318 4.527 -0.013 0.000 0.313 105 F C -1.464 174.353 175.800 0.029 0.000 1.153 105 F CA -1.139 56.876 58.000 0.025 0.000 0.931 105 F CB 0.842 39.851 39.000 0.014 0.000 1.335 105 F HN 0.306 nan 8.300 nan 0.000 0.460 106 D N 1.834 122.384 120.400 0.251 0.000 2.163 106 D HA 0.539 5.173 4.640 -0.009 0.000 0.248 106 D C -1.178 175.284 176.300 0.270 0.000 1.035 106 D CA -0.114 53.973 54.000 0.146 0.000 0.872 106 D CB 2.378 43.244 40.800 0.109 0.000 1.183 106 D HN 0.808 nan 8.370 nan 0.000 0.445 107 L N 0.816 122.140 121.223 0.167 0.000 2.341 107 L HA 0.468 4.803 4.340 -0.009 0.000 0.278 107 L C -0.643 176.272 176.870 0.074 0.000 1.005 107 L CA -0.433 54.512 54.840 0.174 0.000 0.818 107 L CB 1.656 43.830 42.059 0.192 0.000 1.259 107 L HN 0.236 nan 8.230 nan 0.000 0.418 108 S N 3.767 119.481 115.700 0.025 0.000 2.448 108 S HA 0.764 5.229 4.470 -0.009 0.000 0.320 108 S C 0.064 174.593 174.600 -0.119 0.000 1.071 108 S CA 0.139 58.326 58.200 -0.021 0.000 1.113 108 S CB 1.097 64.288 63.200 -0.016 0.000 0.972 108 S HN 0.801 nan 8.310 nan 0.000 0.465 109 A N 3.820 126.564 122.820 -0.126 0.000 2.602 109 A HA 0.719 5.034 4.320 -0.009 0.000 0.238 109 A C 0.794 178.297 177.584 -0.134 0.000 0.863 109 A CA 0.349 52.237 52.037 -0.250 0.000 1.148 109 A CB -0.813 17.874 19.000 -0.523 0.000 1.227 109 A HN 2.011 nan 8.150 nan 0.000 0.460 110 A N -0.010 122.777 122.820 -0.054 0.000 5.483 110 A HA -0.059 4.255 4.320 -0.009 0.000 0.309 110 A C 2.012 179.533 177.584 -0.105 0.000 1.898 110 A CA 1.790 53.810 52.037 -0.029 0.000 0.716 110 A CB -1.783 17.204 19.000 -0.021 0.000 1.309 110 A HN 2.067 nan 8.150 nan 0.000 0.380 111 A N -2.250 120.441 122.820 -0.215 0.000 2.209 111 A HA 0.320 4.635 4.320 -0.009 0.000 0.212 111 A C 1.659 179.089 177.584 -0.257 0.000 1.158 111 A CA 2.303 54.078 52.037 -0.437 0.000 0.742 111 A CB -0.837 17.617 19.000 -0.909 0.000 0.790 111 A HN 1.398 nan 8.150 nan 0.000 0.472 112 T N -0.764 113.745 114.554 -0.074 0.000 3.144 112 T HA 0.186 4.531 4.350 -0.009 0.000 0.249 112 T C 1.742 176.571 174.700 0.214 0.000 1.089 112 T CA 0.438 62.613 62.100 0.126 0.000 0.989 112 T CB 0.247 69.246 68.868 0.218 0.000 0.992 112 T HN 0.477 nan 8.240 nan 0.000 0.540 113 G N 1.050 109.920 108.800 0.117 0.000 2.442 113 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.219 113 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.219 113 G C 1.166 176.203 174.900 0.228 0.000 1.141 113 G CA 0.343 45.530 45.100 0.145 0.000 0.763 113 G HN 0.490 nan 8.290 nan 0.000 0.554 114 F N 1.012 121.024 119.950 0.104 0.000 2.146 114 F HA -0.031 4.494 4.527 -0.003 0.000 0.298 114 F C 2.717 178.609 175.800 0.153 0.000 1.096 114 F CA 1.107 59.175 58.000 0.112 0.000 1.275 114 F CB -0.163 38.893 39.000 0.094 0.000 1.008 114 F HN 0.008 nan 8.300 nan 0.000 0.480 115 V N -0.790 119.284 119.914 0.267 0.000 2.295 115 V HA -0.329 3.786 4.120 -0.009 0.000 0.246 115 V C 2.078 178.251 176.094 0.132 0.000 1.049 115 V CA 2.034 64.447 62.300 0.189 0.000 1.024 115 V CB -1.082 30.874 31.823 0.222 0.000 0.648 115 V HN 0.323 nan 8.190 nan 0.000 0.447 116 Y N 1.438 121.783 120.300 0.074 0.000 2.207 116 Y HA -0.152 4.393 4.550 -0.008 0.000 0.287 116 Y C 2.531 178.426 175.900 -0.009 0.000 1.156 116 Y CA 1.725 59.842 58.100 0.029 0.000 1.182 116 Y CB -0.997 37.470 38.460 0.012 0.000 0.979 116 Y HN 0.276 nan 8.280 nan 0.000 0.521 117 G N -0.332 108.531 108.800 0.105 0.000 2.418 117 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.217 117 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.217 117 G C 1.674 176.514 174.900 -0.100 0.000 1.158 117 G CA 1.049 46.133 45.100 -0.026 0.000 0.771 117 G HN 0.365 nan 8.290 nan 0.000 0.545 118 L N 0.588 121.721 121.223 -0.150 0.000 2.083 118 L HA -0.056 4.279 4.340 -0.009 0.000 0.209 118 L C 3.413 180.334 176.870 0.086 0.000 1.083 118 L CA 0.941 55.753 54.840 -0.047 0.000 0.752 118 L CB -0.361 41.696 42.059 -0.003 0.000 0.899 118 L HN 0.319 nan 8.230 nan 0.000 0.433 119 A N -0.979 121.842 122.820 0.000 0.000 1.877 119 A HA -0.242 4.073 4.320 -0.009 0.000 0.216 119 A C 2.543 179.968 177.584 -0.265 0.000 1.186 119 A CA 2.181 53.931 52.037 -0.479 0.000 0.620 119 A CB -0.723 17.937 19.000 -0.566 0.000 0.822 119 A HN 0.366 nan 8.150 nan 0.000 0.443 120 S N -0.827 114.823 115.700 -0.084 0.000 2.345 120 S HA -0.109 4.356 4.470 -0.009 0.000 0.220 120 S C 1.936 176.553 174.600 0.028 0.000 1.031 120 S CA 1.595 59.804 58.200 0.015 0.000 0.996 120 S CB -0.493 62.802 63.200 0.159 0.000 0.882 120 S HN 0.281 nan 8.310 nan 0.000 0.445 121 V N 1.631 121.549 119.914 0.007 0.000 2.358 121 V HA -0.033 4.082 4.120 -0.009 0.000 0.246 121 V C 2.757 178.851 176.094 -0.000 0.000 1.047 121 V CA 1.812 64.110 62.300 -0.004 0.000 1.035 121 V CB -1.557 30.235 31.823 -0.051 0.000 0.658 121 V HN 0.625 nan 8.190 nan 0.000 0.452 122 G N -0.488 108.312 108.800 0.000 0.000 2.440 122 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.218 122 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.218 122 G C 1.838 176.735 174.900 -0.006 0.000 1.154 122 G CA 1.250 46.367 45.100 0.029 0.000 0.767 122 G HN 0.517 nan 8.290 nan 0.000 0.552 123 S N 0.344 116.008 115.700 -0.060 0.000 2.387 123 S HA 0.041 4.505 4.470 -0.009 0.000 0.226 123 S C 2.300 176.887 174.600 -0.022 0.000 1.026 123 S CA 0.572 58.733 58.200 -0.065 0.000 0.972 123 S CB -0.198 62.932 63.200 -0.116 0.000 0.814 123 S HN 0.309 nan 8.310 nan 0.000 0.477 124 L N 0.986 122.211 121.223 0.003 0.000 2.042 124 L HA -0.139 4.196 4.340 -0.009 0.000 0.210 124 L C 2.173 179.053 176.870 0.016 0.000 1.076 124 L CA 1.251 56.105 54.840 0.024 0.000 0.749 124 L CB -0.556 41.540 42.059 0.062 0.000 0.893 124 L HN 0.313 nan 8.230 nan 0.000 0.432 125 I N -1.142 119.436 120.570 0.013 0.000 2.163 125 I HA -0.252 3.913 4.170 -0.009 0.000 0.240 125 I C 2.628 178.750 176.117 0.009 0.000 1.081 125 I CA 1.114 62.422 61.300 0.012 0.000 1.353 125 I CB -0.260 37.748 38.000 0.014 0.000 1.054 125 I HN 0.133 nan 8.210 nan 0.000 0.407 126 S N 0.794 116.499 115.700 0.008 0.000 2.383 126 S HA -0.179 4.286 4.470 -0.009 0.000 0.229 126 S C 2.061 176.662 174.600 0.001 0.000 1.030 126 S CA 1.474 59.678 58.200 0.006 0.000 1.002 126 S CB -0.328 62.875 63.200 0.006 0.000 0.829 126 S HN 0.553 nan 8.310 nan 0.000 0.467 127 A N 0.070 122.887 122.820 -0.004 0.000 2.206 127 A HA 0.452 4.766 4.320 -0.009 0.000 0.211 127 A C 1.651 179.234 177.584 -0.001 0.000 1.158 127 A CA 0.955 52.989 52.037 -0.006 0.000 0.761 127 A CB -0.699 18.294 19.000 -0.011 0.000 0.801 127 A HN 0.962 nan 8.150 nan 0.000 0.473 128 G N -2.013 106.789 108.800 0.003 0.000 2.132 128 G HA2 -0.193 3.762 3.960 -0.009 0.000 0.234 128 G HA3 -0.193 3.762 3.960 -0.009 0.000 0.234 128 G C 0.440 175.344 174.900 0.007 0.000 0.989 128 G CA 0.408 45.511 45.100 0.005 0.000 0.676 128 G HN 0.340 nan 8.290 nan 0.000 0.522 129 L N 0.190 121.420 121.223 0.011 0.000 2.446 129 L HA 0.695 5.030 4.340 -0.009 0.000 0.219 129 L C 1.591 178.474 176.870 0.022 0.000 1.116 129 L CA 1.797 56.647 54.840 0.016 0.000 0.844 129 L CB -0.040 42.032 42.059 0.021 0.000 0.970 129 L HN 0.877 nan 8.230 nan 0.000 0.457 130 A N -1.834 120.997 122.820 0.020 0.000 2.549 130 A HA 0.559 4.874 4.320 -0.009 0.000 0.297 130 A C -0.281 177.310 177.584 0.012 0.000 1.061 130 A CA -0.519 51.529 52.037 0.018 0.000 0.690 130 A CB 0.937 19.950 19.000 0.022 0.000 1.287 130 A HN -0.005 nan 8.150 nan 0.000 0.402 131 D N 0.351 120.756 120.400 0.009 0.000 2.388 131 D HA 0.155 4.790 4.640 -0.009 0.000 0.208 131 D C 0.562 176.865 176.300 0.005 0.000 1.035 131 D CA 1.606 55.610 54.000 0.006 0.000 0.875 131 D CB 0.544 41.347 40.800 0.005 0.000 0.984 131 D HN 0.666 nan 8.370 nan 0.000 0.508 132 S N -0.724 114.979 115.700 0.005 0.000 2.570 132 S HA 0.833 5.298 4.470 -0.009 0.000 0.270 132 S C -1.099 173.501 174.600 0.001 0.000 1.149 132 S CA -0.858 57.343 58.200 0.002 0.000 0.837 132 S CB 2.872 66.073 63.200 0.001 0.000 1.124 132 S HN 0.098 nan 8.310 nan 0.000 0.465 133 A N 1.023 123.842 122.820 -0.002 0.000 2.589 133 A HA 0.725 5.040 4.320 -0.009 0.000 0.296 133 A C -1.725 175.854 177.584 -0.009 0.000 1.062 133 A CA -0.747 51.284 52.037 -0.011 0.000 0.686 133 A CB 1.073 20.062 19.000 -0.019 0.000 1.282 133 A HN 0.869 nan 8.150 nan 0.000 0.404 134 L N 1.531 122.745 121.223 -0.016 0.000 2.295 134 L HA 0.596 4.931 4.340 -0.009 0.000 0.285 134 L C -0.813 176.043 176.870 -0.023 0.000 1.035 134 L CA -0.790 54.049 54.840 -0.003 0.000 0.806 134 L CB 1.575 43.635 42.059 0.002 0.000 1.214 134 L HN 0.687 nan 8.230 nan 0.000 0.426 135 L N 5.304 126.532 121.223 0.008 0.000 2.325 135 L HA 0.576 4.910 4.340 -0.009 0.000 0.281 135 L C -0.897 176.047 176.870 0.123 0.000 1.004 135 L CA -0.274 54.563 54.840 -0.004 0.000 0.823 135 L CB 1.719 43.718 42.059 -0.099 0.000 1.236 135 L HN 0.231 nan 8.230 nan 0.000 0.415 136 V N 4.608 124.585 119.914 0.105 0.000 2.357 136 V HA 0.635 4.749 4.120 -0.009 0.000 0.284 136 V C 0.724 176.940 176.094 0.202 0.000 1.018 136 V CA -0.457 61.938 62.300 0.158 0.000 0.841 136 V CB 1.266 33.138 31.823 0.082 0.000 0.991 136 V HN 0.906 nan 8.190 nan 0.000 0.437 137 G N 3.147 112.130 108.800 0.304 0.000 2.338 137 G HA2 0.514 4.468 3.960 -0.009 0.000 0.295 137 G HA3 0.514 4.468 3.960 -0.009 0.000 0.295 137 G C -0.867 174.096 174.900 0.106 0.000 1.132 137 G CA -0.261 44.984 45.100 0.242 0.000 0.922 137 G HN 0.708 nan 8.290 nan 0.000 0.427 138 V N 3.142 123.110 119.914 0.090 0.000 2.733 138 V HA 0.675 4.790 4.120 -0.009 0.000 0.306 138 V C -1.761 174.377 176.094 0.072 0.000 1.084 138 V CA -0.868 61.473 62.300 0.068 0.000 0.905 138 V CB 2.317 34.180 31.823 0.066 0.000 1.010 138 V HN 0.713 nan 8.190 nan 0.000 0.424 139 D N 3.047 123.489 120.400 0.069 0.000 2.753 139 D HA 0.485 5.120 4.640 -0.009 0.000 0.224 139 D C -0.659 175.706 176.300 0.108 0.000 1.213 139 D CA -0.101 53.971 54.000 0.120 0.000 0.833 139 D CB 2.581 43.460 40.800 0.131 0.000 1.607 139 D HN 0.724 nan 8.370 nan 0.000 0.463 140 T N -0.509 114.121 114.554 0.127 0.000 3.444 140 T HA 0.219 4.563 4.350 -0.009 0.000 0.265 140 T C 0.941 175.648 174.700 0.013 0.000 1.537 140 T CA -0.493 61.603 62.100 -0.006 0.000 1.530 140 T CB -0.629 68.173 68.868 -0.110 0.000 0.958 140 T HN 0.078 nan 8.240 nan 0.000 0.684 141 F N 2.396 122.248 119.950 -0.163 0.000 2.333 141 F HA -0.084 4.438 4.527 -0.009 0.000 0.300 141 F C 2.743 178.437 175.800 -0.178 0.000 1.083 141 F CA 1.148 59.006 58.000 -0.237 0.000 1.395 141 F CB -0.385 38.345 39.000 -0.451 0.000 1.056 141 F HN 0.607 nan 8.300 nan 0.000 0.529 142 S N -1.059 114.638 115.700 -0.005 0.000 2.419 142 S HA -0.273 4.192 4.470 -0.009 0.000 0.235 142 S C 1.716 176.316 174.600 -0.001 0.000 1.019 142 S CA 1.672 59.859 58.200 -0.021 0.000 0.982 142 S CB -1.196 61.973 63.200 -0.052 0.000 0.789 142 S HN 0.608 nan 8.310 nan 0.000 0.490 143 H N 1.259 120.341 119.070 0.020 0.000 2.521 143 H HA 0.018 4.568 4.556 -0.009 0.000 0.286 143 H C 2.100 177.437 175.328 0.016 0.000 1.034 143 H CA 1.295 57.351 56.048 0.012 0.000 1.278 143 H CB 0.021 29.778 29.762 -0.008 0.000 1.386 143 H HN 0.767 nan 8.280 nan 0.000 0.567 144 T N -1.843 112.755 114.554 0.072 0.000 3.044 144 T HA 0.229 4.574 4.350 -0.009 0.000 0.260 144 T C 0.378 175.184 174.700 0.178 0.000 1.019 144 T CA -0.293 61.842 62.100 0.057 0.000 0.921 144 T CB 0.039 68.790 68.868 -0.195 0.000 1.053 144 T HN 0.020 nan 8.240 nan 0.000 0.533 145 L N 2.109 123.397 121.223 0.109 0.000 2.375 145 L HA 0.464 4.799 4.340 -0.009 0.000 0.271 145 L C 0.229 176.951 176.870 -0.247 0.000 1.107 145 L CA -0.965 53.913 54.840 0.062 0.000 0.806 145 L CB 0.661 42.761 42.059 0.068 0.000 1.146 145 L HN 0.125 nan 8.230 nan 0.000 0.447 146 D N 3.546 123.658 120.400 -0.480 0.000 2.401 146 D HA 0.070 4.705 4.640 -0.009 0.000 0.254 146 D C -1.673 174.348 176.300 -0.465 0.000 1.192 146 D CA -1.699 51.673 54.000 -1.046 0.000 0.885 146 D CB 1.580 42.062 40.800 -0.530 0.000 1.147 146 D HN 0.196 nan 8.370 nan 0.000 0.478 147 P HA -0.098 nan 4.420 nan 0.000 0.218 147 P C 0.517 177.750 177.300 -0.111 0.000 1.146 147 P CA 1.176 64.173 63.100 -0.171 0.000 0.813 147 P CB 0.242 31.873 31.700 -0.115 0.000 0.778 148 A N -1.405 121.341 122.820 -0.123 0.000 2.275 148 A HA 0.017 4.332 4.320 -0.009 0.000 0.212 148 A C 0.928 178.480 177.584 -0.052 0.000 1.201 148 A CA 0.121 52.116 52.037 -0.070 0.000 0.843 148 A CB -0.599 18.369 19.000 -0.052 0.000 0.873 148 A HN 0.024 nan 8.150 nan 0.000 0.492 149 D N 0.956 121.328 120.400 -0.047 0.000 2.411 149 D HA 0.122 4.757 4.640 -0.009 0.000 0.225 149 D C 1.406 177.737 176.300 0.051 0.000 1.156 149 D CA -0.410 53.597 54.000 0.011 0.000 0.874 149 D CB 0.578 41.399 40.800 0.034 0.000 1.034 149 D HN 0.498 nan 8.370 nan 0.000 0.502 150 R N 1.896 122.412 120.500 0.027 0.000 2.115 150 R HA -0.057 4.278 4.340 -0.009 0.000 0.230 150 R C 1.430 177.858 176.300 0.214 0.000 1.111 150 R CA 0.684 56.810 56.100 0.044 0.000 0.976 150 R CB -0.234 29.978 30.300 -0.146 0.000 0.870 150 R HN 0.118 nan 8.270 nan 0.000 0.445 151 S N 0.905 116.765 115.700 0.267 0.000 2.348 151 S HA -0.146 4.319 4.470 -0.009 0.000 0.221 151 S C 2.049 176.835 174.600 0.310 0.000 1.033 151 S CA 1.932 60.350 58.200 0.363 0.000 1.010 151 S CB -0.324 63.064 63.200 0.313 0.000 0.891 151 S HN 0.721 nan 8.310 nan 0.000 0.442 152 T N 0.634 115.395 114.554 0.345 0.000 2.896 152 T HA 0.071 4.416 4.350 -0.009 0.000 0.263 152 T C 1.731 176.697 174.700 0.444 0.000 1.050 152 T CA 0.546 62.961 62.100 0.525 0.000 1.140 152 T CB -0.238 68.996 68.868 0.610 0.000 0.877 152 T HN 0.237 nan 8.240 nan 0.000 0.457 153 R N 1.083 121.747 120.500 0.273 0.000 2.148 153 R HA 0.259 4.594 4.340 -0.009 0.000 0.223 153 R C 2.899 179.296 176.300 0.162 0.000 1.088 153 R CA 0.966 57.183 56.100 0.195 0.000 0.985 153 R CB -0.526 29.841 30.300 0.113 0.000 0.880 153 R HN 0.526 nan 8.270 nan 0.000 0.451 154 A N 1.003 123.929 122.820 0.177 0.000 1.972 154 A HA -0.142 4.173 4.320 -0.009 0.000 0.219 154 A C 1.974 179.586 177.584 0.046 0.000 1.169 154 A CA 1.053 53.175 52.037 0.142 0.000 0.635 154 A CB -0.191 18.958 19.000 0.249 0.000 0.810 154 A HN 0.206 nan 8.150 nan 0.000 0.446 155 L N -2.107 119.121 121.223 0.008 0.000 2.145 155 L HA 0.372 4.707 4.340 -0.009 0.000 0.201 155 L C 0.042 176.736 176.870 -0.292 0.000 1.075 155 L CA 0.926 55.628 54.840 -0.230 0.000 0.773 155 L CB -0.340 41.444 42.059 -0.460 0.000 0.936 155 L HN 0.208 nan 8.230 nan 0.000 0.451 156 F N -0.254 119.717 119.950 0.034 0.000 2.385 156 F HA 0.585 5.106 4.527 -0.009 0.000 0.336 156 F C 0.972 176.773 175.800 0.002 0.000 1.100 156 F CA -0.005 57.994 58.000 -0.002 0.000 1.116 156 F CB 0.936 39.942 39.000 0.011 0.000 1.166 156 F HN 0.040 nan 8.300 nan 0.000 0.511 157 G N 1.138 110.038 108.800 0.167 0.000 2.818 157 G HA2 0.567 4.521 3.960 -0.009 0.000 0.286 157 G HA3 0.567 4.521 3.960 -0.009 0.000 0.286 157 G C -1.786 173.167 174.900 0.088 0.000 1.364 157 G CA -0.757 44.405 45.100 0.103 0.000 0.938 157 G HN 0.406 nan 8.290 nan 0.000 0.490 158 D N -1.068 119.366 120.400 0.057 0.000 2.350 158 D HA 0.752 5.387 4.640 -0.009 0.000 0.238 158 D C 0.363 176.666 176.300 0.005 0.000 0.989 158 D CA 0.271 54.286 54.000 0.026 0.000 0.921 158 D CB 1.960 42.752 40.800 -0.013 0.000 1.297 158 D HN 0.900 nan 8.370 nan 0.000 0.490 159 G N -1.122 107.678 108.800 0.001 0.000 2.313 159 G HA2 0.607 4.562 3.960 -0.009 0.000 0.296 159 G HA3 0.607 4.562 3.960 -0.009 0.000 0.296 159 G C -2.022 172.887 174.900 0.016 0.000 1.356 159 G CA -0.216 44.871 45.100 -0.023 0.000 0.833 159 G HN 0.615 nan 8.290 nan 0.000 0.552 160 A N -1.224 121.612 122.820 0.027 0.000 2.486 160 A HA 1.011 5.325 4.320 -0.009 0.000 0.300 160 A C -0.102 177.498 177.584 0.027 0.000 1.048 160 A CA 0.121 52.187 52.037 0.047 0.000 0.696 160 A CB 1.927 20.983 19.000 0.093 0.000 1.278 160 A HN 2.314 nan 8.150 nan 0.000 0.405 161 G N -0.304 108.502 108.800 0.010 0.000 2.638 161 G HA2 0.826 4.780 3.960 -0.009 0.000 0.302 161 G HA3 0.826 4.780 3.960 -0.009 0.000 0.302 161 G C -0.767 174.169 174.900 0.059 0.000 1.365 161 G CA 0.169 45.262 45.100 -0.013 0.000 0.987 161 G HN 1.804 nan 8.290 nan 0.000 0.495 162 A N 0.469 123.350 122.820 0.102 0.000 2.475 162 A HA 0.910 5.225 4.320 -0.009 0.000 0.301 162 A C -0.417 177.292 177.584 0.208 0.000 1.059 162 A CA -0.461 51.685 52.037 0.182 0.000 0.710 162 A CB 1.872 20.945 19.000 0.121 0.000 1.288 162 A HN 2.122 nan 8.150 nan 0.000 0.408 163 V N -0.716 119.354 119.914 0.260 0.000 2.864 163 V HA 0.878 4.993 4.120 -0.009 0.000 0.314 163 V C -0.479 175.684 176.094 0.115 0.000 1.073 163 V CA -0.844 61.580 62.300 0.207 0.000 0.956 163 V CB 1.432 33.428 31.823 0.289 0.000 1.023 163 V HN 0.727 nan 8.190 nan 0.000 0.435 164 V N 4.168 124.126 119.914 0.073 0.000 2.427 164 V HA 0.521 4.636 4.120 -0.009 0.000 0.286 164 V C -0.031 176.077 176.094 0.022 0.000 1.034 164 V CA -0.355 61.967 62.300 0.036 0.000 0.893 164 V CB 1.213 33.048 31.823 0.020 0.000 0.982 164 V HN 0.774 nan 8.190 nan 0.000 0.452 165 L N 5.988 127.219 121.223 0.013 0.000 2.334 165 L HA 0.782 5.117 4.340 -0.009 0.000 0.276 165 L C 0.008 176.880 176.870 0.002 0.000 1.014 165 L CA -0.717 54.127 54.840 0.007 0.000 0.815 165 L CB 1.851 43.917 42.059 0.011 0.000 1.268 165 L HN 0.761 nan 8.230 nan 0.000 0.428 166 R N 1.774 122.273 120.500 -0.002 0.000 2.837 166 R HA 0.861 5.196 4.340 -0.009 0.000 0.271 166 R C -0.884 175.417 176.300 0.002 0.000 0.993 166 R CA -0.872 55.227 56.100 -0.002 0.000 0.931 166 R CB 1.617 31.913 30.300 -0.007 0.000 1.206 166 R HN 0.555 nan 8.270 nan 0.000 0.474 167 A N 0.838 123.660 122.820 0.003 0.000 2.511 167 A HA 0.531 4.846 4.320 -0.009 0.000 0.242 167 A C 0.319 177.904 177.584 0.002 0.000 1.069 167 A CA 0.815 52.855 52.037 0.005 0.000 0.763 167 A CB -0.072 18.931 19.000 0.005 0.000 1.001 167 A HN 0.985 nan 8.150 nan 0.000 0.498 168 G N 0.658 109.461 108.800 0.005 0.000 2.650 168 G HA2 0.479 4.434 3.960 -0.009 0.000 0.310 168 G HA3 0.479 4.434 3.960 -0.009 0.000 0.310 168 G C -1.663 173.242 174.900 0.007 0.000 1.270 168 G CA -0.168 44.934 45.100 0.003 0.000 0.810 168 G HN 0.787 nan 8.290 nan 0.000 0.493 169 D N -0.919 119.485 120.400 0.007 0.000 2.181 169 D HA 0.590 5.225 4.640 -0.009 0.000 0.248 169 D C 1.307 177.616 176.300 0.014 0.000 1.020 169 D CA 0.269 54.275 54.000 0.010 0.000 0.891 169 D CB 1.915 42.721 40.800 0.009 0.000 1.187 169 D HN 0.517 nan 8.370 nan 0.000 0.443 170 A N 2.606 125.436 122.820 0.017 0.000 2.070 170 A HA -0.157 4.158 4.320 -0.009 0.000 0.220 170 A C 1.560 179.159 177.584 0.026 0.000 1.159 170 A CA 1.295 53.345 52.037 0.021 0.000 0.656 170 A CB -0.461 18.550 19.000 0.019 0.000 0.800 170 A HN 0.768 nan 8.150 nan 0.000 0.453 171 E N 0.215 120.430 120.200 0.024 0.000 2.435 171 E HA -0.021 4.324 4.350 -0.009 0.000 0.195 171 E C -0.069 176.549 176.600 0.029 0.000 1.029 171 E CA -0.055 56.363 56.400 0.030 0.000 0.865 171 E CB 0.082 29.798 29.700 0.025 0.000 0.833 171 E HN 0.700 nan 8.360 nan 0.000 0.510 172 E N 1.828 122.040 120.200 0.019 0.000 2.373 172 E HA 0.050 4.395 4.350 -0.009 0.000 0.267 172 E C -0.348 176.259 176.600 0.012 0.000 1.032 172 E CA -0.021 56.384 56.400 0.008 0.000 0.889 172 E CB 0.656 30.354 29.700 -0.004 0.000 0.984 172 E HN 0.131 nan 8.360 nan 0.000 0.425 173 E N 0.391 120.591 120.200 0.001 0.000 2.452 173 E HA 0.040 4.385 4.350 -0.009 0.000 0.261 173 E C 0.818 177.389 176.600 -0.047 0.000 0.987 173 E CA 0.764 57.160 56.400 -0.007 0.000 0.926 173 E CB 0.461 30.142 29.700 -0.032 0.000 0.934 173 E HN 0.846 nan 8.360 nan 0.000 0.452 174 G N 2.029 110.807 108.800 -0.036 0.000 2.213 174 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.236 174 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.236 174 G C 0.389 175.283 174.900 -0.010 0.000 0.991 174 G CA -0.118 44.938 45.100 -0.073 0.000 0.629 174 G HN 0.819 nan 8.290 nan 0.000 0.517 175 A N 0.995 123.823 122.820 0.013 0.000 2.520 175 A HA 0.563 4.878 4.320 -0.009 0.000 0.245 175 A C 0.842 178.445 177.584 0.031 0.000 1.072 175 A CA 0.174 52.227 52.037 0.025 0.000 0.761 175 A CB 0.087 19.103 19.000 0.028 0.000 1.004 175 A HN 0.945 nan 8.150 nan 0.000 0.499 176 L N 3.855 125.098 121.223 0.033 0.000 2.433 176 L HA 0.077 4.412 4.340 -0.009 0.000 0.275 176 L C 0.858 177.712 176.870 -0.027 0.000 1.128 176 L CA -0.133 54.700 54.840 -0.011 0.000 0.875 176 L CB 0.194 42.292 42.059 0.064 0.000 1.171 176 L HN 0.791 nan 8.230 nan 0.000 0.463 177 L N 3.452 124.607 121.223 -0.113 0.000 2.253 177 L HA 0.337 4.672 4.340 -0.009 0.000 0.205 177 L C 0.835 177.626 176.870 -0.133 0.000 1.078 177 L CA 0.379 55.153 54.840 -0.112 0.000 0.805 177 L CB 0.067 42.026 42.059 -0.167 0.000 0.963 177 L HN 0.749 nan 8.230 nan 0.000 0.459 178 A N -1.029 121.647 122.820 -0.240 0.000 2.604 178 A HA 0.693 5.008 4.320 -0.009 0.000 0.295 178 A C -1.818 175.577 177.584 -0.315 0.000 1.067 178 A CA -0.369 51.570 52.037 -0.162 0.000 0.683 178 A CB 1.106 19.993 19.000 -0.189 0.000 1.281 178 A HN -0.052 nan 8.150 nan 0.000 0.407 179 F N 0.122 120.038 119.950 -0.057 0.000 2.588 179 F HA 0.636 5.161 4.527 -0.004 0.000 0.314 179 F C -0.265 175.516 175.800 -0.032 0.000 1.069 179 F CA -0.102 57.870 58.000 -0.047 0.000 0.931 179 F CB 2.671 41.631 39.000 -0.066 0.000 1.260 179 F HN 0.672 nan 8.300 nan 0.000 0.465 180 D N 2.183 122.692 120.400 0.181 0.000 2.896 180 D HA 0.716 5.351 4.640 -0.009 0.000 0.241 180 D C -1.694 174.682 176.300 0.126 0.000 1.188 180 D CA -0.151 53.938 54.000 0.148 0.000 0.879 180 D CB 1.434 42.322 40.800 0.146 0.000 1.553 180 D HN 0.445 nan 8.370 nan 0.000 0.515 181 L N 2.956 124.213 121.223 0.056 0.000 2.455 181 L HA 0.907 5.242 4.340 -0.009 0.000 0.264 181 L C 0.226 177.044 176.870 -0.087 0.000 0.968 181 L CA -0.656 54.106 54.840 -0.129 0.000 0.827 181 L CB 2.335 44.170 42.059 -0.373 0.000 1.317 181 L HN 0.592 nan 8.230 nan 0.000 0.407 182 G N 0.712 109.323 108.800 -0.315 0.000 2.663 182 G HA2 0.790 4.744 3.960 -0.009 0.000 0.299 182 G HA3 0.790 4.744 3.960 -0.009 0.000 0.299 182 G C -1.587 172.642 174.900 -1.119 0.000 1.372 182 G CA -0.081 44.633 45.100 -0.643 0.000 0.781 182 G HN 0.703 nan 8.290 nan 0.000 0.491 183 S N -1.066 113.891 115.700 -1.239 0.000 2.567 183 S HA 0.658 5.123 4.470 -0.009 0.000 0.270 183 S C -2.438 171.819 174.600 -0.572 0.000 1.152 183 S CA -0.675 56.971 58.200 -0.923 0.000 0.835 183 S CB 2.564 65.526 63.200 -0.397 0.000 1.115 183 S HN 0.764 nan 8.310 nan 0.000 0.459 184 D N 0.222 120.506 120.400 -0.194 0.000 2.328 184 D HA 0.411 5.045 4.640 -0.009 0.000 0.243 184 D C 0.991 177.337 176.300 0.076 0.000 1.324 184 D CA -0.039 54.019 54.000 0.097 0.000 0.966 184 D CB 0.888 41.931 40.800 0.405 0.000 1.324 184 D HN 0.791 nan 8.370 nan 0.000 0.549 185 G N 1.263 110.030 108.800 -0.056 0.000 2.598 185 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.215 185 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.215 185 G C 1.137 176.088 174.900 0.086 0.000 1.131 185 G CA 0.418 45.500 45.100 -0.029 0.000 0.785 185 G HN 0.530 nan 8.290 nan 0.000 0.539 186 H N 0.298 119.487 119.070 0.198 0.000 2.491 186 H HA 0.015 4.567 4.556 -0.008 0.000 0.290 186 H C 1.685 177.168 175.328 0.258 0.000 1.050 186 H CA 0.980 57.167 56.048 0.231 0.000 1.309 186 H CB 0.296 30.153 29.762 0.159 0.000 1.392 186 H HN 0.478 nan 8.280 nan 0.000 0.554 187 Q N 0.702 120.696 119.800 0.323 0.000 2.211 187 Q HA 0.069 4.404 4.340 -0.009 0.000 0.231 187 Q C 1.133 177.207 176.000 0.123 0.000 0.865 187 Q CA -0.387 55.534 55.803 0.197 0.000 0.997 187 Q CB -0.109 28.765 28.738 0.227 0.000 1.101 187 Q HN 0.486 nan 8.270 nan 0.000 0.468 188 F N -0.657 119.338 119.950 0.076 0.000 2.307 188 F HA -0.127 4.395 4.527 -0.009 0.000 0.301 188 F C 1.321 177.149 175.800 0.047 0.000 1.076 188 F CA 1.007 59.032 58.000 0.041 0.000 1.383 188 F CB -0.065 38.942 39.000 0.012 0.000 1.055 188 F HN -0.001 nan 8.300 nan 0.000 0.526 189 D N 0.604 120.477 120.400 -0.878 0.000 2.355 189 D HA 0.004 4.639 4.640 -0.009 0.000 0.218 189 D C 1.934 178.082 176.300 -0.255 0.000 1.004 189 D CA 0.446 54.027 54.000 -0.698 0.000 0.880 189 D CB -0.125 40.184 40.800 -0.818 0.000 0.911 189 D HN 0.414 nan 8.370 nan 0.000 0.528 190 L N -0.786 120.364 121.223 -0.121 0.000 2.156 190 L HA 0.039 4.373 4.340 -0.009 0.000 0.208 190 L C 0.435 177.314 176.870 0.015 0.000 1.095 190 L CA 0.709 55.543 54.840 -0.009 0.000 0.770 190 L CB -0.028 42.086 42.059 0.092 0.000 0.914 190 L HN 0.001 nan 8.230 nan 0.000 0.439 191 L N 0.097 121.344 121.223 0.041 0.000 2.404 191 L HA 0.532 4.866 4.340 -0.009 0.000 0.272 191 L C -0.749 176.177 176.870 0.093 0.000 0.980 191 L CA -0.068 54.829 54.840 0.094 0.000 0.836 191 L CB 2.051 44.280 42.059 0.284 0.000 1.238 191 L HN -0.007 nan 8.230 nan 0.000 0.408 192 M N 2.457 122.020 119.600 -0.061 0.000 2.365 192 M HA 0.473 4.948 4.480 -0.009 0.000 0.288 192 M C -1.611 174.714 176.300 0.041 0.000 1.152 192 M CA 0.075 55.396 55.300 0.034 0.000 0.948 192 M CB 2.496 35.091 32.600 -0.008 0.000 1.729 192 M HN 0.338 nan 8.290 nan 0.000 0.487 193 T N 5.218 119.860 114.554 0.146 0.000 2.842 193 T HA 0.582 4.927 4.350 -0.009 0.000 0.308 193 T C -2.592 172.125 174.700 0.028 0.000 1.041 193 T CA -0.994 61.157 62.100 0.086 0.000 0.964 193 T CB 0.559 69.437 68.868 0.017 0.000 0.972 193 T HN 0.458 nan 8.240 nan 0.000 0.460 194 P HA 0.402 nan 4.420 nan 0.000 0.272 194 P C -0.537 176.752 177.300 -0.017 0.000 1.223 194 P CA -0.570 62.530 63.100 0.001 0.000 0.784 194 P CB 0.423 32.115 31.700 -0.013 0.000 0.923 195 A N 2.061 124.874 122.820 -0.011 0.000 2.388 195 A HA 0.341 4.656 4.320 -0.009 0.000 0.257 195 A C -0.050 177.516 177.584 -0.030 0.000 1.095 195 A CA -0.391 51.633 52.037 -0.020 0.000 0.791 195 A CB -0.035 18.958 19.000 -0.012 0.000 1.029 195 A HN 0.381 nan 8.150 nan 0.000 0.489 196 V N 2.666 122.557 119.914 -0.039 0.000 2.498 196 V HA 0.276 4.391 4.120 -0.009 0.000 0.279 196 V C 1.073 177.147 176.094 -0.034 0.000 1.048 196 V CA -0.189 62.083 62.300 -0.048 0.000 0.967 196 V CB 1.279 33.065 31.823 -0.062 0.000 0.988 196 V HN 0.987 nan 8.190 nan 0.000 0.473 197 S N 4.140 119.821 115.700 -0.033 0.000 2.562 197 S HA 0.189 4.654 4.470 -0.009 0.000 0.281 197 S C 1.014 175.601 174.600 -0.023 0.000 1.333 197 S CA -0.243 57.943 58.200 -0.024 0.000 1.052 197 S CB 0.292 63.480 63.200 -0.021 0.000 0.884 197 S HN 0.697 nan 8.310 nan 0.000 0.506 198 R N 2.447 122.936 120.500 -0.017 0.000 2.317 198 R HA 0.294 4.628 4.340 -0.009 0.000 0.208 198 R C 0.902 177.194 176.300 -0.013 0.000 0.914 198 R CA 0.184 56.275 56.100 -0.015 0.000 1.060 198 R CB 0.030 30.323 30.300 -0.012 0.000 1.015 198 R HN 0.630 nan 8.270 nan 0.000 0.498 209 Y N -0.112 120.192 120.300 0.006 0.000 2.340 209 Y HA 0.351 4.895 4.550 -0.009 0.000 0.327 209 Y C 1.045 176.966 175.900 0.035 0.000 1.321 209 Y CA -0.788 57.328 58.100 0.026 0.000 1.433 209 Y CB 0.627 39.114 38.460 0.045 0.000 1.373 209 Y HN 0.136 nan 8.280 nan 0.000 0.538 210 F N 3.054 123.063 119.950 0.098 0.000 2.607 210 F HA 0.180 4.702 4.527 -0.009 0.000 0.374 210 F C 0.173 176.024 175.800 0.084 0.000 1.104 210 F CA -0.331 57.674 58.000 0.007 0.000 1.296 210 F CB 0.284 39.214 39.000 -0.115 0.000 1.085 210 F HN 0.466 nan 8.300 nan 0.000 0.584 211 R N 6.976 127.006 120.500 -0.784 0.000 2.795 211 R HA 0.743 5.078 4.340 -0.009 0.000 0.275 211 R C -1.594 174.198 176.300 -0.846 0.000 0.981 211 R CA -1.137 54.606 56.100 -0.595 0.000 0.917 211 R CB 1.914 32.078 30.300 -0.227 0.000 1.202 211 R HN 0.801 nan 8.270 nan 0.000 0.469 212 M N 0.249 119.618 119.600 -0.385 0.000 2.446 212 M HA 0.430 4.905 4.480 -0.009 0.000 0.294 212 M C -1.509 174.792 176.300 0.003 0.000 1.158 212 M CA -0.899 54.318 55.300 -0.138 0.000 0.899 212 M CB 2.556 35.236 32.600 0.135 0.000 1.687 212 M HN 0.530 nan 8.290 nan 0.000 0.455 213 D N 2.252 122.674 120.400 0.036 0.000 2.494 213 D HA 0.325 4.960 4.640 -0.009 0.000 0.217 213 D C 1.144 177.513 176.300 0.115 0.000 1.153 213 D CA 0.244 54.281 54.000 0.061 0.000 0.954 213 D CB 1.127 41.953 40.800 0.043 0.000 1.034 213 D HN 0.880 nan 8.370 nan 0.000 0.518 214 G N 3.513 112.388 108.800 0.125 0.000 2.440 214 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.218 214 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.218 214 G C 1.464 176.451 174.900 0.144 0.000 1.154 214 G CA 0.641 45.831 45.100 0.150 0.000 0.767 214 G HN 0.454 nan 8.290 nan 0.000 0.552 215 K N 0.312 120.773 120.400 0.101 0.000 2.002 215 K HA 0.045 4.359 4.320 -0.009 0.000 0.209 215 K C 2.912 179.594 176.600 0.137 0.000 1.048 215 K CA 1.187 57.527 56.287 0.087 0.000 0.930 215 K CB -0.302 32.226 32.500 0.046 0.000 0.714 215 K HN 0.211 nan 8.250 nan 0.000 0.438 216 A N 0.484 123.375 122.820 0.117 0.000 1.933 216 A HA -0.123 4.192 4.320 -0.009 0.000 0.218 216 A C 2.224 179.901 177.584 0.156 0.000 1.175 216 A CA 1.602 53.711 52.037 0.121 0.000 0.628 216 A CB -0.631 18.426 19.000 0.095 0.000 0.814 216 A HN 0.184 nan 8.150 nan 0.000 0.444 217 V N -1.154 118.876 119.914 0.193 0.000 2.407 217 V HA -0.238 3.876 4.120 -0.009 0.000 0.248 217 V C 2.229 178.421 176.094 0.163 0.000 1.055 217 V CA 2.037 64.484 62.300 0.245 0.000 1.049 217 V CB -0.942 31.065 31.823 0.307 0.000 0.662 217 V HN 0.658 nan 8.190 nan 0.000 0.455 218 F N 1.968 121.940 119.950 0.037 0.000 2.069 218 F HA -0.135 4.388 4.527 -0.008 0.000 0.298 218 F C 2.210 177.963 175.800 -0.079 0.000 1.113 218 F CA 2.034 60.021 58.000 -0.021 0.000 1.214 218 F CB -0.914 38.074 39.000 -0.020 0.000 0.978 218 F HN 0.147 nan 8.300 nan 0.000 0.474 219 G N -0.398 108.412 108.800 0.017 0.000 2.418 219 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.217 219 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.217 219 G C 1.502 176.250 174.900 -0.254 0.000 1.158 219 G CA 0.730 45.762 45.100 -0.114 0.000 0.771 219 G HN 0.365 nan 8.290 nan 0.000 0.545 220 Q N 0.393 120.070 119.800 -0.205 0.000 2.079 220 Q HA 0.019 4.354 4.340 -0.009 0.000 0.200 220 Q C 3.028 178.522 176.000 -0.843 0.000 0.974 220 Q CA 1.322 56.938 55.803 -0.311 0.000 0.840 220 Q CB -0.645 28.090 28.738 -0.005 0.000 0.898 220 Q HN 0.437 nan 8.270 nan 0.000 0.430 221 A N 0.404 122.604 122.820 -1.033 0.000 1.883 221 A HA -0.153 4.162 4.320 -0.009 0.000 0.217 221 A C 2.446 179.598 177.584 -0.720 0.000 1.186 221 A CA 1.782 53.063 52.037 -1.260 0.000 0.624 221 A CB -0.798 17.879 19.000 -0.539 0.000 0.822 221 A HN 0.209 nan 8.150 nan 0.000 0.444 222 V N -0.902 118.640 119.914 -0.620 0.000 2.295 222 V HA -0.219 3.896 4.120 -0.009 0.000 0.246 222 V C 2.785 178.657 176.094 -0.370 0.000 1.049 222 V CA 2.544 64.553 62.300 -0.486 0.000 1.024 222 V CB -1.113 30.356 31.823 -0.589 0.000 0.648 222 V HN 0.684 nan 8.190 nan 0.000 0.447 223 T N -1.261 113.069 114.554 -0.374 0.000 2.777 223 T HA -0.184 4.161 4.350 -0.009 0.000 0.266 223 T C 1.957 176.453 174.700 -0.340 0.000 1.040 223 T CA 1.414 63.337 62.100 -0.296 0.000 1.141 223 T CB -0.104 68.617 68.868 -0.244 0.000 0.868 223 T HN 0.425 nan 8.240 nan 0.000 0.444 224 Q N 0.174 119.705 119.800 -0.449 0.000 2.096 224 Q HA 0.126 4.461 4.340 -0.009 0.000 0.197 224 Q C 2.403 178.209 176.000 -0.322 0.000 0.964 224 Q CA 0.994 56.475 55.803 -0.536 0.000 0.838 224 Q CB -0.423 27.994 28.738 -0.536 0.000 0.906 224 Q HN 0.544 nan 8.270 nan 0.000 0.444 225 M N 0.253 119.733 119.600 -0.200 0.000 2.117 225 M HA -0.143 4.332 4.480 -0.009 0.000 0.262 225 M C 2.244 178.498 176.300 -0.075 0.000 1.065 225 M CA 1.195 56.468 55.300 -0.045 0.000 1.114 225 M CB -0.070 32.525 32.600 -0.009 0.000 1.361 225 M HN 0.073 nan 8.290 nan 0.000 0.408 226 S N 0.449 116.069 115.700 -0.132 0.000 2.359 226 S HA -0.165 4.300 4.470 -0.009 0.000 0.224 226 S C 1.397 175.942 174.600 -0.093 0.000 1.035 226 S CA 1.454 59.592 58.200 -0.104 0.000 1.018 226 S CB -0.441 62.684 63.200 -0.125 0.000 0.876 226 S HN 0.433 nan 8.310 nan 0.000 0.448 227 D N 0.731 121.046 120.400 -0.141 0.000 2.144 227 D HA -0.031 4.604 4.640 -0.009 0.000 0.200 227 D C 2.152 178.404 176.300 -0.080 0.000 0.978 227 D CA 0.826 54.752 54.000 -0.124 0.000 0.833 227 D CB -0.486 40.202 40.800 -0.186 0.000 0.961 227 D HN 0.298 nan 8.370 nan 0.000 0.470 228 S N -0.312 115.337 115.700 -0.084 0.000 2.368 228 S HA -0.117 4.348 4.470 -0.009 0.000 0.225 228 S C 2.111 176.740 174.600 0.048 0.000 1.030 228 S CA 0.889 59.109 58.200 0.033 0.000 0.999 228 S CB -0.196 63.084 63.200 0.133 0.000 0.844 228 S HN 0.031 nan 8.310 nan 0.000 0.459 229 V N 2.213 122.145 119.914 0.029 0.000 2.295 229 V HA -0.138 3.977 4.120 -0.009 0.000 0.246 229 V C 2.660 178.769 176.094 0.025 0.000 1.049 229 V CA 1.987 64.309 62.300 0.036 0.000 1.024 229 V CB -0.720 31.122 31.823 0.032 0.000 0.648 229 V HN 0.443 nan 8.190 nan 0.000 0.447 230 R N -0.231 120.273 120.500 0.006 0.000 2.091 230 R HA -0.158 4.177 4.340 -0.009 0.000 0.238 230 R C 2.545 178.850 176.300 0.008 0.000 1.136 230 R CA 1.620 57.723 56.100 0.005 0.000 0.959 230 R CB -0.380 29.914 30.300 -0.011 0.000 0.856 230 R HN 0.492 nan 8.270 nan 0.000 0.437 231 R N -0.042 120.465 120.500 0.011 0.000 2.075 231 R HA -0.080 4.255 4.340 -0.009 0.000 0.232 231 R C 2.344 178.648 176.300 0.007 0.000 1.126 231 R CA 1.193 57.304 56.100 0.018 0.000 0.963 231 R CB -0.514 29.811 30.300 0.042 0.000 0.858 231 R HN 0.092 nan 8.270 nan 0.000 0.435 232 V N 1.415 121.333 119.914 0.007 0.000 2.548 232 V HA -0.155 3.959 4.120 -0.009 0.000 0.249 232 V C 2.094 178.139 176.094 -0.081 0.000 1.055 232 V CA 1.366 63.646 62.300 -0.034 0.000 1.065 232 V CB -0.170 31.634 31.823 -0.032 0.000 0.681 232 V HN 0.265 nan 8.190 nan 0.000 0.462 233 L N -0.391 120.816 121.223 -0.027 0.000 2.017 233 L HA -0.186 4.149 4.340 -0.009 0.000 0.208 233 L C 2.397 179.239 176.870 -0.048 0.000 1.073 233 L CA 2.045 56.881 54.840 -0.007 0.000 0.745 233 L CB -0.769 41.335 42.059 0.075 0.000 0.894 233 L HN 0.309 nan 8.230 nan 0.000 0.432 234 D N -0.125 120.260 120.400 -0.026 0.000 2.149 234 D HA -0.174 4.461 4.640 -0.009 0.000 0.198 234 D C 2.367 178.629 176.300 -0.064 0.000 0.990 234 D CA 1.192 55.175 54.000 -0.028 0.000 0.839 234 D CB -0.067 40.727 40.800 -0.010 0.000 0.948 234 D HN 0.218 nan 8.370 nan 0.000 0.460 235 R N -0.152 120.298 120.500 -0.083 0.000 2.092 235 R HA -0.002 4.332 4.340 -0.009 0.000 0.231 235 R C 2.187 178.383 176.300 -0.173 0.000 1.119 235 R CA 0.428 56.470 56.100 -0.097 0.000 0.970 235 R CB -0.258 30.000 30.300 -0.069 0.000 0.864 235 R HN 0.049 nan 8.270 nan 0.000 0.440 236 V N -0.155 119.576 119.914 -0.304 0.000 3.406 236 V HA 0.159 4.274 4.120 -0.009 0.000 0.263 236 V C 0.783 176.570 176.094 -0.513 0.000 1.172 236 V CA 1.290 63.275 62.300 -0.526 0.000 1.140 236 V CB 0.242 31.479 31.823 -0.976 0.000 0.784 236 V HN 0.653 nan 8.190 nan 0.000 0.467 237 G N -0.752 107.876 108.800 -0.287 0.000 2.149 237 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.235 237 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.235 237 G C -0.388 174.571 174.900 0.099 0.000 1.018 237 G CA 0.109 45.156 45.100 -0.090 0.000 0.728 237 G HN 0.408 nan 8.290 nan 0.000 0.508 238 W N 0.236 121.532 121.300 -0.006 0.000 2.639 238 W HA 0.671 5.329 4.660 -0.004 0.000 0.347 238 W C 0.559 177.066 176.519 -0.021 0.000 1.067 238 W CA -1.454 55.881 57.345 -0.016 0.000 1.218 238 W CB 0.723 30.171 29.460 -0.019 0.000 1.393 238 W HN 0.215 nan 8.180 nan 0.000 0.557 239 Q N 0.674 120.599 119.800 0.209 0.000 2.221 239 Q HA 0.484 4.819 4.340 -0.009 0.000 0.242 239 Q C 1.140 177.187 176.000 0.079 0.000 0.940 239 Q CA -0.361 55.502 55.803 0.101 0.000 0.896 239 Q CB 1.663 30.427 28.738 0.044 0.000 1.226 239 Q HN 0.563 nan 8.270 nan 0.000 0.463 240 A N 1.096 123.943 122.820 0.044 0.000 1.948 240 A HA -0.237 4.077 4.320 -0.009 0.000 0.220 240 A C 2.058 179.619 177.584 -0.039 0.000 1.177 240 A CA 2.311 54.358 52.037 0.016 0.000 0.636 240 A CB -0.842 18.160 19.000 0.003 0.000 0.815 240 A HN 0.810 nan 8.150 nan 0.000 0.449 241 S N -0.284 115.386 115.700 -0.051 0.000 2.474 241 S HA -0.121 4.344 4.470 -0.009 0.000 0.235 241 S C 1.000 175.499 174.600 -0.168 0.000 0.997 241 S CA 1.209 59.353 58.200 -0.094 0.000 0.949 241 S CB -0.329 62.829 63.200 -0.069 0.000 0.766 241 S HN 0.556 nan 8.310 nan 0.000 0.517 242 D N 1.205 121.496 120.400 -0.182 0.000 2.323 242 D HA 0.198 4.833 4.640 -0.009 0.000 0.209 242 D C 0.469 176.447 176.300 -0.537 0.000 0.973 242 D CA 0.133 53.929 54.000 -0.340 0.000 0.874 242 D CB -0.113 40.496 40.800 -0.318 0.000 0.930 242 D HN 0.423 nan 8.370 nan 0.000 0.521 243 L N 0.866 121.869 121.223 -0.366 0.000 2.453 243 L HA 0.038 4.373 4.340 -0.009 0.000 0.272 243 L C 1.400 177.988 176.870 -0.470 0.000 1.182 243 L CA -0.031 54.597 54.840 -0.355 0.000 0.858 243 L CB 0.654 42.641 42.059 -0.120 0.000 1.120 243 L HN -0.035 nan 8.230 nan 0.000 0.474 244 H N 0.665 119.520 119.070 -0.358 0.000 2.465 244 H HA 0.148 4.698 4.556 -0.009 0.000 0.289 244 H C -0.293 174.575 175.328 -0.767 0.000 1.022 244 H CA 0.609 56.316 56.048 -0.569 0.000 1.340 244 H CB 0.338 29.695 29.762 -0.674 0.000 1.437 244 H HN 0.454 nan 8.280 nan 0.000 0.539 245 H N -0.335 118.756 119.070 0.034 0.000 2.856 245 H HA 0.269 4.819 4.556 -0.009 0.000 0.355 245 H C -1.444 173.888 175.328 0.005 0.000 1.079 245 H CA -0.938 55.108 56.048 -0.004 0.000 1.240 245 H CB 2.243 31.977 29.762 -0.046 0.000 1.701 245 H HN 0.000 nan 8.280 nan 0.000 0.527 246 L N 3.029 124.318 121.223 0.110 0.000 2.296 246 L HA 0.405 4.739 4.340 -0.009 0.000 0.286 246 L C -0.891 176.010 176.870 0.053 0.000 1.023 246 L CA -0.615 54.272 54.840 0.078 0.000 0.812 246 L CB 1.320 43.407 42.059 0.046 0.000 1.223 246 L HN 0.408 nan 8.230 nan 0.000 0.421 247 V N 7.404 127.345 119.914 0.046 0.000 2.289 247 V HA 0.460 4.575 4.120 -0.009 0.000 0.272 247 V C -2.190 173.926 176.094 0.037 0.000 1.026 247 V CA -1.104 61.199 62.300 0.005 0.000 0.807 247 V CB 0.812 32.608 31.823 -0.046 0.000 1.044 247 V HN 0.687 nan 8.190 nan 0.000 0.443 248 P HA 0.259 nan 4.420 nan 0.000 0.281 248 P C -0.501 176.843 177.300 0.073 0.000 1.264 248 P CA -0.525 62.613 63.100 0.064 0.000 0.824 248 P CB 0.920 32.637 31.700 0.028 0.000 1.092 249 H N 1.541 120.644 119.070 0.056 0.000 3.064 249 H HA -0.030 4.521 4.556 -0.008 0.000 0.329 249 H C 0.195 175.530 175.328 0.011 0.000 1.020 249 H CA 0.815 56.888 56.048 0.042 0.000 1.402 249 H CB 0.194 30.015 29.762 0.099 0.000 1.379 249 H HN 0.148 nan 8.280 nan 0.000 0.594 250 Q N 5.048 124.530 119.800 -0.530 0.000 3.027 250 Q HA 0.197 4.532 4.340 -0.009 0.000 0.260 250 Q C 0.975 176.572 176.000 -0.671 0.000 1.379 250 Q CA 0.361 55.891 55.803 -0.455 0.000 1.038 250 Q CB 0.530 29.112 28.738 -0.260 0.000 1.578 250 Q HN 0.809 nan 8.270 nan 0.000 0.571 251 A N 2.833 125.247 122.820 -0.676 0.000 1.855 251 A HA -0.121 4.194 4.320 -0.009 0.000 0.215 251 A C 0.845 178.291 177.584 -0.230 0.000 1.191 251 A CA 1.835 53.618 52.037 -0.423 0.000 0.613 251 A CB 0.027 18.970 19.000 -0.096 0.000 0.829 251 A HN 0.721 nan 8.150 nan 0.000 0.442 252 N N -5.429 113.168 118.700 -0.171 0.000 3.355 252 N HA 0.116 4.851 4.740 -0.009 0.000 0.238 252 N C -0.000 175.449 175.510 -0.101 0.000 1.466 252 N CA 0.186 53.151 53.050 -0.141 0.000 0.882 252 N CB -0.162 38.261 38.487 -0.106 0.000 1.406 252 N HN -0.182 nan 8.380 nan 0.000 0.500 253 T N 0.011 114.508 114.554 -0.095 0.000 2.777 253 T HA 0.006 4.351 4.350 -0.009 0.000 0.266 253 T C 1.421 176.101 174.700 -0.034 0.000 1.040 253 T CA 1.240 63.295 62.100 -0.075 0.000 1.141 253 T CB -0.219 68.600 68.868 -0.082 0.000 0.868 253 T HN 0.356 nan 8.240 nan 0.000 0.444 254 R N 0.366 120.864 120.500 -0.003 0.000 2.096 254 R HA 0.051 4.386 4.340 -0.009 0.000 0.235 254 R C 2.406 178.807 176.300 0.167 0.000 1.127 254 R CA 1.031 57.176 56.100 0.075 0.000 0.968 254 R CB -0.529 29.809 30.300 0.064 0.000 0.861 254 R HN 0.423 nan 8.270 nan 0.000 0.440 255 I N 1.003 121.651 120.570 0.130 0.000 2.179 255 I HA -0.286 3.878 4.170 -0.009 0.000 0.242 255 I C 2.353 178.421 176.117 -0.081 0.000 1.088 255 I CA 1.225 62.508 61.300 -0.029 0.000 1.357 255 I CB -0.257 37.697 38.000 -0.076 0.000 1.051 255 I HN 0.131 nan 8.210 nan 0.000 0.409 256 L N 0.478 121.665 121.223 -0.060 0.000 2.042 256 L HA -0.224 4.110 4.340 -0.009 0.000 0.210 256 L C 2.873 179.716 176.870 -0.046 0.000 1.076 256 L CA 1.502 56.305 54.840 -0.062 0.000 0.749 256 L CB -0.890 41.129 42.059 -0.066 0.000 0.893 256 L HN 0.267 nan 8.230 nan 0.000 0.432 257 A N 0.077 122.881 122.820 -0.027 0.000 1.902 257 A HA -0.135 4.179 4.320 -0.009 0.000 0.217 257 A C 2.530 180.105 177.584 -0.015 0.000 1.181 257 A CA 1.701 53.728 52.037 -0.016 0.000 0.623 257 A CB -0.572 18.426 19.000 -0.004 0.000 0.818 257 A HN 0.412 nan 8.150 nan 0.000 0.443 258 A N -0.620 122.194 122.820 -0.011 0.000 1.930 258 A HA 0.052 4.367 4.320 -0.009 0.000 0.217 258 A C 2.207 179.741 177.584 -0.083 0.000 1.175 258 A CA 1.634 53.652 52.037 -0.032 0.000 0.627 258 A CB -0.830 18.143 19.000 -0.046 0.000 0.815 258 A HN 0.361 nan 8.150 nan 0.000 0.443 259 V N -0.046 119.806 119.914 -0.105 0.000 2.343 259 V HA -0.254 3.860 4.120 -0.009 0.000 0.247 259 V C 3.062 179.120 176.094 -0.060 0.000 1.051 259 V CA 1.926 64.168 62.300 -0.097 0.000 1.036 259 V CB -1.266 30.502 31.823 -0.093 0.000 0.654 259 V HN 0.610 nan 8.190 nan 0.000 0.451 260 A N 0.205 122.998 122.820 -0.046 0.000 1.883 260 A HA -0.317 3.997 4.320 -0.009 0.000 0.217 260 A C 2.078 179.643 177.584 -0.032 0.000 1.186 260 A CA 2.310 54.327 52.037 -0.033 0.000 0.624 260 A CB -0.769 18.215 19.000 -0.028 0.000 0.822 260 A HN 0.594 nan 8.150 nan 0.000 0.444 261 D N -1.226 119.155 120.400 -0.031 0.000 2.097 261 D HA -0.198 4.437 4.640 -0.009 0.000 0.195 261 D C 2.073 178.354 176.300 -0.032 0.000 0.989 261 D CA 1.712 55.696 54.000 -0.027 0.000 0.827 261 D CB -0.223 40.566 40.800 -0.019 0.000 0.966 261 D HN 0.396 nan 8.370 nan 0.000 0.456 262 Q N -0.300 119.475 119.800 -0.043 0.000 2.135 262 Q HA -0.010 4.325 4.340 -0.009 0.000 0.204 262 Q C 1.882 177.857 176.000 -0.042 0.000 0.981 262 Q CA 1.213 56.986 55.803 -0.049 0.000 0.856 262 Q CB -0.198 28.495 28.738 -0.074 0.000 0.902 262 Q HN 0.406 nan 8.270 nan 0.000 0.425 263 L N -0.036 121.164 121.223 -0.038 0.000 2.591 263 L HA 0.048 4.383 4.340 -0.009 0.000 0.228 263 L C -0.244 176.612 176.870 -0.023 0.000 1.133 263 L CA -0.024 54.799 54.840 -0.028 0.000 0.880 263 L CB 0.037 42.083 42.059 -0.023 0.000 1.033 263 L HN 0.175 nan 8.230 nan 0.000 0.450 264 D N 1.200 121.585 120.400 -0.026 0.000 2.699 264 D HA -0.170 4.464 4.640 -0.009 0.000 0.239 264 D C -0.348 175.935 176.300 -0.028 0.000 1.136 264 D CA 0.909 54.894 54.000 -0.025 0.000 0.668 264 D CB -1.048 39.739 40.800 -0.023 0.000 1.060 264 D HN 0.241 nan 8.370 nan 0.000 0.429 265 L N 0.322 121.528 121.223 -0.028 0.000 2.329 265 L HA 0.480 4.815 4.340 -0.009 0.000 0.279 265 L C -1.923 174.929 176.870 -0.030 0.000 1.014 265 L CA -1.790 53.032 54.840 -0.031 0.000 0.814 265 L CB 1.736 43.779 42.059 -0.026 0.000 1.257 265 L HN -0.237 nan 8.230 nan 0.000 0.424 266 P HA 0.039 nan 4.420 nan 0.000 0.275 266 P C 0.821 178.107 177.300 -0.022 0.000 1.227 266 P CA -0.492 62.591 63.100 -0.027 0.000 0.781 266 P CB 1.091 32.773 31.700 -0.029 0.000 0.906 267 V N 0.227 120.130 119.914 -0.019 0.000 2.720 267 V HA -0.232 3.882 4.120 -0.009 0.000 0.256 267 V C 1.610 177.699 176.094 -0.009 0.000 1.082 267 V CA 1.662 63.952 62.300 -0.017 0.000 1.101 267 V CB -1.496 30.316 31.823 -0.019 0.000 0.693 267 V HN 0.297 nan 8.190 nan 0.000 0.479 268 E N 0.881 121.076 120.200 -0.008 0.000 2.267 268 E HA -0.096 4.248 4.350 -0.009 0.000 0.197 268 E C 2.242 178.849 176.600 0.013 0.000 0.998 268 E CA 1.202 57.602 56.400 0.000 0.000 0.830 268 E CB -0.319 29.378 29.700 -0.005 0.000 0.751 268 E HN 0.655 nan 8.360 nan 0.000 0.491 269 R N -0.124 120.378 120.500 0.004 0.000 2.334 269 R HA 0.173 4.507 4.340 -0.009 0.000 0.216 269 R C -0.360 175.965 176.300 0.041 0.000 0.905 269 R CA -0.027 56.082 56.100 0.015 0.000 1.064 269 R CB 0.853 31.130 30.300 -0.039 0.000 1.046 269 R HN -0.036 nan 8.270 nan 0.000 0.508 270 V N 2.337 122.264 119.914 0.022 0.000 2.364 270 V HA 0.140 4.255 4.120 -0.009 0.000 0.272 270 V C 0.351 176.451 176.094 0.010 0.000 1.036 270 V CA -0.592 61.716 62.300 0.014 0.000 0.880 270 V CB 1.696 33.514 31.823 -0.008 0.000 0.991 270 V HN -0.124 nan 8.190 nan 0.000 0.460 271 V N 4.810 124.727 119.914 0.005 0.000 2.508 271 V HA 0.421 4.535 4.120 -0.009 0.000 0.281 271 V C 0.457 176.528 176.094 -0.039 0.000 1.041 271 V CA 0.446 62.738 62.300 -0.013 0.000 1.016 271 V CB 1.234 33.015 31.823 -0.070 0.000 0.984 271 V HN 0.907 nan 8.190 nan 0.000 0.478 272 S N 3.727 119.400 115.700 -0.045 0.000 2.572 272 S HA 0.463 4.928 4.470 -0.009 0.000 0.274 272 S C -0.171 174.279 174.600 -0.250 0.000 1.150 272 S CA -0.762 57.366 58.200 -0.121 0.000 0.944 272 S CB 1.177 64.316 63.200 -0.102 0.000 1.071 272 S HN 0.904 nan 8.310 nan 0.000 0.479 273 N N 4.901 123.392 118.700 -0.348 0.000 2.365 273 N HA 0.114 4.849 4.740 -0.009 0.000 0.257 273 N C 0.838 176.176 175.510 -0.285 0.000 1.287 273 N CA -0.368 52.367 53.050 -0.524 0.000 0.882 273 N CB -0.280 37.717 38.487 -0.816 0.000 1.250 273 N HN 0.620 nan 8.380 nan 0.000 0.507 274 I N 0.528 120.971 120.570 -0.210 0.000 2.454 274 I HA -0.195 3.969 4.170 -0.009 0.000 0.254 274 I C 2.031 178.067 176.117 -0.134 0.000 1.156 274 I CA 0.996 62.197 61.300 -0.165 0.000 1.433 274 I CB 0.122 38.022 38.000 -0.166 0.000 1.082 274 I HN 0.263 nan 8.210 nan 0.000 0.432 275 A N 0.263 123.004 122.820 -0.131 0.000 1.940 275 A HA -0.248 4.066 4.320 -0.009 0.000 0.219 275 A C 2.014 179.553 177.584 -0.076 0.000 1.176 275 A CA 2.051 54.030 52.037 -0.096 0.000 0.631 275 A CB -0.419 18.529 19.000 -0.085 0.000 0.814 275 A HN 0.517 nan 8.150 nan 0.000 0.446 276 E N -1.274 118.873 120.200 -0.088 0.000 2.276 276 E HA 0.046 4.391 4.350 -0.009 0.000 0.193 276 E C 1.612 178.229 176.600 0.029 0.000 0.983 276 E CA 1.069 57.449 56.400 -0.033 0.000 0.861 276 E CB 0.352 30.028 29.700 -0.039 0.000 0.817 276 E HN 0.613 nan 8.360 nan 0.000 0.485 277 V N -4.106 115.801 119.914 -0.011 0.000 3.502 277 V HA 0.537 4.652 4.120 -0.009 0.000 0.288 277 V C 0.988 177.082 176.094 0.001 0.000 1.461 277 V CA 0.159 62.487 62.300 0.046 0.000 1.029 277 V CB -0.168 31.635 31.823 -0.033 0.000 0.843 277 V HN 0.197 nan 8.190 nan 0.000 0.438 278 G N 2.077 110.846 108.800 -0.053 0.000 2.601 278 G HA2 -0.319 3.636 3.960 -0.009 0.000 0.252 278 G HA3 -0.319 3.636 3.960 -0.009 0.000 0.252 278 G C -0.240 174.591 174.900 -0.115 0.000 1.294 278 G CA 0.335 45.383 45.100 -0.087 0.000 0.912 278 G HN 0.927 nan 8.290 nan 0.000 0.574 279 N N 0.956 119.559 118.700 -0.161 0.000 2.420 279 N HA 0.429 5.164 4.740 -0.009 0.000 0.249 279 N C 1.180 176.690 175.510 -0.000 0.000 1.033 279 N CA 0.560 53.509 53.050 -0.168 0.000 0.944 279 N CB 0.799 39.029 38.487 -0.427 0.000 1.113 279 N HN 1.024 nan 8.380 nan 0.000 0.502 280 T N 0.135 114.696 114.554 0.013 0.000 3.176 280 T HA 0.221 4.566 4.350 -0.009 0.000 0.263 280 T C 1.171 175.846 174.700 -0.043 0.000 1.021 280 T CA -0.036 62.068 62.100 0.006 0.000 0.905 280 T CB -0.444 68.415 68.868 -0.016 0.000 1.057 280 T HN 0.225 nan 8.240 nan 0.000 0.558 281 V N 1.367 121.267 119.914 -0.023 0.000 0.689 281 V HA -0.422 3.693 4.120 -0.009 0.000 0.092 281 V C 2.503 178.537 176.094 -0.101 0.000 0.807 281 V CA 1.464 63.650 62.300 -0.190 0.000 3.104 281 V CB -2.246 29.198 31.823 -0.632 0.000 0.206 281 V HN 0.634 nan 8.190 nan 0.000 0.123 282 A N -0.044 122.728 122.820 -0.080 0.000 2.019 282 A HA 0.218 4.533 4.320 -0.009 0.000 0.219 282 A C 2.027 179.630 177.584 0.033 0.000 1.164 282 A CA 2.994 55.044 52.037 0.022 0.000 0.644 282 A CB -0.726 18.316 19.000 0.070 0.000 0.805 282 A HN 1.894 nan 8.150 nan 0.000 0.449 283 A N 0.199 123.013 122.820 -0.010 0.000 2.206 283 A HA 0.135 4.449 4.320 -0.009 0.000 0.211 283 A C 2.271 179.790 177.584 -0.108 0.000 1.158 283 A CA 1.402 53.404 52.037 -0.058 0.000 0.761 283 A CB -0.689 18.291 19.000 -0.032 0.000 0.801 283 A HN 0.838 nan 8.150 nan 0.000 0.473 284 S N 0.413 116.087 115.700 -0.044 0.000 2.368 284 S HA -0.140 4.325 4.470 -0.009 0.000 0.224 284 S C 1.830 176.367 174.600 -0.104 0.000 1.029 284 S CA 1.396 59.580 58.200 -0.028 0.000 0.988 284 S CB -0.664 62.613 63.200 0.127 0.000 0.838 284 S HN 0.475 nan 8.310 nan 0.000 0.462 285 I N 2.888 123.369 120.570 -0.149 0.000 2.163 285 I HA -0.055 4.110 4.170 -0.009 0.000 0.240 285 I C -0.442 175.448 176.117 -0.379 0.000 1.081 285 I CA 1.056 62.223 61.300 -0.221 0.000 1.353 285 I CB -1.133 36.782 38.000 -0.141 0.000 1.054 285 I HN 0.295 nan 8.210 nan 0.000 0.407 286 P HA -0.131 nan 4.420 nan 0.000 0.219 286 P C 1.962 179.128 177.300 -0.223 0.000 1.150 286 P CA 1.457 64.267 63.100 -0.483 0.000 0.814 286 P CB -0.011 31.325 31.700 -0.607 0.000 0.787 287 L N -0.578 120.529 121.223 -0.193 0.000 2.141 287 L HA -0.114 4.221 4.340 -0.009 0.000 0.209 287 L C 2.735 179.547 176.870 -0.098 0.000 1.094 287 L CA 1.428 56.195 54.840 -0.121 0.000 0.763 287 L CB -1.019 40.969 42.059 -0.117 0.000 0.908 287 L HN -0.045 nan 8.230 nan 0.000 0.437 288 A N 0.046 122.791 122.820 -0.124 0.000 1.898 288 A HA -0.136 4.179 4.320 -0.009 0.000 0.216 288 A C 2.232 179.755 177.584 -0.101 0.000 1.181 288 A CA 1.176 53.153 52.037 -0.099 0.000 0.620 288 A CB -0.591 18.339 19.000 -0.116 0.000 0.819 288 A HN 0.328 nan 8.150 nan 0.000 0.442 289 L N -0.678 120.441 121.223 -0.174 0.000 2.042 289 L HA -0.230 4.105 4.340 -0.009 0.000 0.210 289 L C 3.125 179.900 176.870 -0.159 0.000 1.076 289 L CA 1.139 55.822 54.840 -0.261 0.000 0.749 289 L CB -0.575 41.326 42.059 -0.263 0.000 0.893 289 L HN 0.450 nan 8.230 nan 0.000 0.432 290 A N -0.445 122.333 122.820 -0.070 0.000 1.883 290 A HA -0.320 3.995 4.320 -0.009 0.000 0.217 290 A C 2.112 179.683 177.584 -0.022 0.000 1.186 290 A CA 2.096 54.120 52.037 -0.022 0.000 0.624 290 A CB -0.926 18.067 19.000 -0.012 0.000 0.822 290 A HN 0.571 nan 8.150 nan 0.000 0.444 291 H N -0.480 118.527 119.070 -0.105 0.000 2.319 291 H HA -0.048 4.503 4.556 -0.009 0.000 0.299 291 H C 2.133 177.395 175.328 -0.110 0.000 1.092 291 H CA 2.194 58.183 56.048 -0.097 0.000 1.302 291 H CB -0.588 29.114 29.762 -0.100 0.000 1.373 291 H HN 0.333 nan 8.280 nan 0.000 0.497 292 G N 0.450 109.143 108.800 -0.178 0.000 2.421 292 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.216 292 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.216 292 G C 1.704 176.451 174.900 -0.255 0.000 1.171 292 G CA 0.888 45.825 45.100 -0.272 0.000 0.775 292 G HN 0.447 nan 8.290 nan 0.000 0.543 293 L N 0.467 121.577 121.223 -0.187 0.000 2.046 293 L HA 0.095 4.429 4.340 -0.009 0.000 0.208 293 L C 2.868 179.688 176.870 -0.083 0.000 1.077 293 L CA 1.602 56.393 54.840 -0.083 0.000 0.747 293 L CB -0.479 41.594 42.059 0.024 0.000 0.896 293 L HN 0.107 nan 8.230 nan 0.000 0.432 294 R N -0.829 119.604 120.500 -0.111 0.000 2.091 294 R HA -0.178 4.157 4.340 -0.009 0.000 0.238 294 R C 2.148 178.362 176.300 -0.144 0.000 1.136 294 R CA 1.868 57.902 56.100 -0.109 0.000 0.959 294 R CB -0.323 29.911 30.300 -0.110 0.000 0.856 294 R HN 0.580 nan 8.270 nan 0.000 0.437 295 Q N -0.839 118.817 119.800 -0.241 0.000 2.472 295 Q HA 0.020 4.355 4.340 -0.009 0.000 0.208 295 Q C 0.766 176.688 176.000 -0.131 0.000 0.958 295 Q CA 0.617 56.289 55.803 -0.220 0.000 0.932 295 Q CB 0.606 29.140 28.738 -0.341 0.000 1.007 295 Q HN 0.596 nan 8.270 nan 0.000 0.508 296 G N 1.162 109.897 108.800 -0.108 0.000 2.160 296 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.251 296 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.251 296 G C 0.593 175.457 174.900 -0.060 0.000 1.008 296 G CA 0.373 45.435 45.100 -0.062 0.000 0.724 296 G HN 0.415 nan 8.290 nan 0.000 0.514 297 I N -0.318 120.191 120.570 -0.101 0.000 2.584 297 I HA 0.148 4.312 4.170 -0.009 0.000 0.255 297 I C 1.481 177.558 176.117 -0.065 0.000 1.145 297 I CA 0.455 61.710 61.300 -0.076 0.000 1.462 297 I CB -0.015 37.915 38.000 -0.117 0.000 1.102 297 I HN 0.146 nan 8.210 nan 0.000 0.433 298 L N 2.105 123.214 121.223 -0.189 0.000 2.360 298 L HA 0.193 4.528 4.340 -0.009 0.000 0.276 298 L C 0.651 177.552 176.870 0.051 0.000 1.121 298 L CA -0.049 54.605 54.840 -0.310 0.000 0.845 298 L CB 0.369 42.101 42.059 -0.545 0.000 1.143 298 L HN 0.173 nan 8.230 nan 0.000 0.452 299 R N 2.628 123.298 120.500 0.284 0.000 2.340 299 R HA 0.090 4.425 4.340 -0.009 0.000 0.300 299 R C -0.699 175.710 176.300 0.181 0.000 1.069 299 R CA -0.779 55.409 56.100 0.146 0.000 0.984 299 R CB 0.595 30.855 30.300 -0.066 0.000 1.003 299 R HN 0.503 nan 8.270 nan 0.000 0.459 300 D N 3.359 123.823 120.400 0.108 0.000 2.434 300 D HA 0.094 4.728 4.640 -0.009 0.000 0.252 300 D C 1.084 177.413 176.300 0.049 0.000 1.185 300 D CA 1.436 55.494 54.000 0.097 0.000 0.886 300 D CB 1.000 41.821 40.800 0.036 0.000 1.148 300 D HN 0.856 nan 8.370 nan 0.000 0.483 301 G N 2.240 111.087 108.800 0.078 0.000 2.155 301 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.257 301 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.257 301 G C 0.756 175.696 174.900 0.066 0.000 0.983 301 G CA 0.052 45.187 45.100 0.059 0.000 0.676 301 G HN 0.805 nan 8.290 nan 0.000 0.528 302 G N -0.147 108.709 108.800 0.094 0.000 2.441 302 G HA2 0.419 4.374 3.960 -0.009 0.000 0.243 302 G HA3 0.419 4.374 3.960 -0.009 0.000 0.243 302 G C 0.165 175.186 174.900 0.201 0.000 1.281 302 G CA -0.309 44.805 45.100 0.025 0.000 0.854 302 G HN 0.319 nan 8.290 nan 0.000 0.560 303 N N 1.075 119.875 118.700 0.166 0.000 2.452 303 N HA 0.144 4.879 4.740 -0.009 0.000 0.266 303 N C -0.111 175.389 175.510 -0.017 0.000 1.209 303 N CA 0.423 53.296 53.050 -0.294 0.000 0.929 303 N CB 1.169 39.001 38.487 -1.091 0.000 1.063 303 N HN 0.544 nan 8.380 nan 0.000 0.472 304 M N 1.984 121.737 119.600 0.255 0.000 2.446 304 M HA 0.421 4.896 4.480 -0.009 0.000 0.294 304 M C -1.776 174.742 176.300 0.362 0.000 1.158 304 M CA -0.779 54.706 55.300 0.309 0.000 0.899 304 M CB 1.766 34.568 32.600 0.336 0.000 1.687 304 M HN 0.053 nan 8.290 nan 0.000 0.455 305 V N 5.487 125.551 119.914 0.250 0.000 2.540 305 V HA 0.511 4.626 4.120 -0.009 0.000 0.302 305 V C -0.639 175.538 176.094 0.138 0.000 1.035 305 V CA -0.706 61.706 62.300 0.187 0.000 0.873 305 V CB 1.981 33.905 31.823 0.168 0.000 0.992 305 V HN 0.797 nan 8.190 nan 0.000 0.428 306 L N 3.773 125.072 121.223 0.126 0.000 2.309 306 L HA 0.771 5.106 4.340 -0.009 0.000 0.282 306 L C 0.080 177.033 176.870 0.139 0.000 1.036 306 L CA -0.091 54.833 54.840 0.140 0.000 0.806 306 L CB 1.747 43.923 42.059 0.196 0.000 1.220 306 L HN 0.654 nan 8.230 nan 0.000 0.429 307 T N 1.490 116.137 114.554 0.154 0.000 2.933 307 T HA 0.749 5.094 4.350 -0.009 0.000 0.305 307 T C -0.594 174.242 174.700 0.226 0.000 1.092 307 T CA -0.395 61.809 62.100 0.175 0.000 1.008 307 T CB 1.780 70.731 68.868 0.138 0.000 1.102 307 T HN 0.822 nan 8.240 nan 0.000 0.469 308 G N 2.127 111.092 108.800 0.275 0.000 2.619 308 G HA2 0.776 4.731 3.960 -0.009 0.000 0.296 308 G HA3 0.776 4.731 3.960 -0.009 0.000 0.296 308 G C -2.045 173.108 174.900 0.420 0.000 1.334 308 G CA -0.705 44.589 45.100 0.323 0.000 0.934 308 G HN 0.728 nan 8.290 nan 0.000 0.476 309 F N 0.197 120.290 119.950 0.238 0.000 2.641 309 F HA 0.776 5.297 4.527 -0.009 0.000 0.308 309 F C 0.067 175.972 175.800 0.173 0.000 1.105 309 F CA 0.327 58.486 58.000 0.265 0.000 0.964 309 F CB 1.973 41.123 39.000 0.249 0.000 1.294 309 F HN 1.116 nan 8.300 nan 0.000 0.442 310 G N 1.857 110.170 108.800 -0.811 0.000 2.435 310 G HA2 0.559 4.514 3.960 -0.009 0.000 0.296 310 G HA3 0.559 4.514 3.960 -0.009 0.000 0.296 310 G C -1.507 173.082 174.900 -0.519 0.000 1.240 310 G CA -0.308 44.445 45.100 -0.579 0.000 0.872 310 G HN 1.123 nan 8.290 nan 0.000 0.480 311 A N -1.074 121.645 122.820 -0.168 0.000 2.520 311 A HA 0.614 4.929 4.320 -0.009 0.000 0.235 311 A C 1.330 178.865 177.584 -0.082 0.000 1.065 311 A CA 1.752 53.767 52.037 -0.037 0.000 0.764 311 A CB 0.056 19.129 19.000 0.122 0.000 1.002 311 A HN 2.670 nan 8.150 nan 0.000 0.502 312 G N 0.644 109.434 108.800 -0.018 0.000 4.241 312 G HA2 -0.038 3.917 3.960 -0.009 0.000 0.193 312 G HA3 -0.038 3.917 3.960 -0.009 0.000 0.193 312 G C 0.107 175.035 174.900 0.047 0.000 1.789 312 G CA -0.178 44.904 45.100 -0.030 0.000 1.025 312 G HN 0.745 nan 8.290 nan 0.000 0.346 313 L N 2.527 123.784 121.223 0.056 0.000 2.452 313 L HA 0.566 4.901 4.340 -0.009 0.000 0.267 313 L C 0.902 177.685 176.870 -0.145 0.000 1.188 313 L CA 0.524 55.352 54.840 -0.020 0.000 0.821 313 L CB 1.089 43.270 42.059 0.203 0.000 1.102 313 L HN 0.604 nan 8.230 nan 0.000 0.470 314 T N -1.976 112.448 114.554 -0.216 0.000 2.906 314 T HA 0.747 5.091 4.350 -0.009 0.000 0.295 314 T C -1.151 173.603 174.700 0.090 0.000 1.075 314 T CA -0.778 61.193 62.100 -0.216 0.000 1.005 314 T CB 1.928 70.672 68.868 -0.205 0.000 1.136 314 T HN 0.712 nan 8.240 nan 0.000 0.498 315 W N -0.713 120.730 121.300 0.238 0.000 3.066 315 W HA 0.831 5.486 4.660 -0.008 0.000 0.330 315 W C -0.702 175.957 176.519 0.233 0.000 1.253 315 W CA -0.975 56.534 57.345 0.274 0.000 1.187 315 W CB 0.758 30.417 29.460 0.331 0.000 1.434 315 W HN 1.228 nan 8.180 nan 0.000 0.572 316 G N 0.318 109.411 108.800 0.487 0.000 2.355 316 G HA2 0.552 4.506 3.960 -0.009 0.000 0.296 316 G HA3 0.552 4.506 3.960 -0.009 0.000 0.296 316 G C -1.875 173.163 174.900 0.230 0.000 1.507 316 G CA -0.749 44.519 45.100 0.281 0.000 0.823 316 G HN 0.762 nan 8.290 nan 0.000 0.569 317 S N -1.552 114.245 115.700 0.162 0.000 2.564 317 S HA 0.836 5.301 4.470 -0.009 0.000 0.274 317 S C -0.815 173.781 174.600 -0.006 0.000 1.124 317 S CA -0.679 57.582 58.200 0.101 0.000 0.869 317 S CB 2.164 65.418 63.200 0.091 0.000 1.105 317 S HN 1.103 nan 8.310 nan 0.000 0.472 318 V N 1.180 121.042 119.914 -0.086 0.000 2.709 318 V HA 0.854 4.969 4.120 -0.009 0.000 0.308 318 V C -0.299 175.684 176.094 -0.184 0.000 1.062 318 V CA -0.781 61.309 62.300 -0.350 0.000 0.901 318 V CB 1.669 33.215 31.823 -0.462 0.000 1.003 318 V HN 1.044 nan 8.190 nan 0.000 0.425 319 A N 5.408 128.077 122.820 -0.253 0.000 2.324 319 A HA 1.036 5.350 4.320 -0.009 0.000 0.330 319 A C -0.700 176.842 177.584 -0.070 0.000 1.165 319 A CA -0.502 51.465 52.037 -0.118 0.000 0.813 319 A CB 1.182 19.981 19.000 -0.334 0.000 1.197 319 A HN 1.430 nan 8.150 nan 0.000 0.484 320 L N -0.963 120.366 121.223 0.176 0.000 2.775 320 L HA 0.704 5.039 4.340 -0.009 0.000 0.263 320 L C -0.927 176.199 176.870 0.427 0.000 1.017 320 L CA -1.119 53.858 54.840 0.228 0.000 0.891 320 L CB 1.739 43.898 42.059 0.168 0.000 1.482 320 L HN 0.624 nan 8.230 nan 0.000 0.410 321 R N 1.585 122.292 120.500 0.345 0.000 2.254 321 R HA 0.254 4.588 4.340 -0.009 0.000 0.318 321 R C -0.947 175.510 176.300 0.262 0.000 1.031 321 R CA -0.391 55.893 56.100 0.306 0.000 0.905 321 R CB 1.163 31.599 30.300 0.227 0.000 1.050 321 R HN 0.687 nan 8.270 nan 0.000 0.456 322 W N 7.220 128.591 121.300 0.118 0.000 2.303 322 W HA 0.124 4.779 4.660 -0.008 0.000 0.318 322 W C -2.408 174.141 176.519 0.051 0.000 1.362 322 W CA -1.652 55.743 57.345 0.083 0.000 1.234 322 W CB 0.936 30.444 29.460 0.080 0.000 1.248 322 W HN 0.407 nan 8.180 nan 0.000 0.546 323 P HA 0.136 nan 4.420 nan 0.000 0.281 323 P C -1.203 175.793 177.300 -0.507 0.000 1.264 323 P CA -0.453 62.351 63.100 -0.493 0.000 0.824 323 P CB 1.142 32.571 31.700 -0.453 0.000 1.092 324 K N 1.802 122.067 120.400 -0.226 0.000 2.351 324 K HA 0.176 4.491 4.320 -0.009 0.000 0.287 324 K C -0.467 176.051 176.600 -0.137 0.000 1.068 324 K CA -0.047 56.169 56.287 -0.118 0.000 0.998 324 K CB -0.451 32.015 32.500 -0.058 0.000 0.968 324 K HN 0.314 nan 8.250 nan 0.000 0.464 325 I N 5.794 126.311 120.570 -0.087 0.000 2.362 325 I HA 0.145 4.310 4.170 -0.009 0.000 0.289 325 I C -0.196 175.938 176.117 0.028 0.000 0.994 325 I CA -0.874 60.402 61.300 -0.041 0.000 1.158 325 I CB 1.539 39.539 38.000 -0.001 0.000 1.315 325 I HN 0.286 nan 8.210 nan 0.000 0.451 326 V N 8.861 128.781 119.914 0.010 0.000 2.432 326 V HA 0.219 4.334 4.120 -0.009 0.000 0.271 326 V C -1.509 174.602 176.094 0.028 0.000 1.046 326 V CA -1.086 61.226 62.300 0.019 0.000 0.945 326 V CB 0.472 32.299 31.823 0.007 0.000 0.992 326 V HN 0.638 nan 8.190 nan 0.000 0.471 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.120 63.100 0.033 0.000 0.800 327 P CB 0.000 31.714 31.700 0.024 0.000 0.726