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 1vbe_1_1 DATA FIRST_RESID 24 DATA SEQUENCE QDSLPDTKAS GPAHSKEVPA LTAVETGATN PLAPSDTVQT RHVVQRRSRS DATA SEQUENCE ESTIESFFAR GACVAIIEVD NEQPTTRAQK LFAMWRITYK DTVQLRRKLE DATA SEQUENCE LFTYSRFDME LTFVVTANFT NANNGHALNQ VYQIMYIPPG APTPKSWDDY DATA SEQUENCE TWQTSSNPSI FYTYGAAPAR ISVPYVGLAN AYSHFYDGFA KVPLKTDAND DATA SEQUENCE QIGDSLYSAM TVDDFGVLAV RVVNDHNPTK VTSKVRIYMK PKHVRVWCPR DATA SEQUENCE PPRAVPYYGP GVDYRNNLDP LSEKGLTTY 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 24 Q HA 0.000 nan 4.340 nan 0.000 0.214 24 Q C 0.000 176.002 176.000 0.004 0.000 1.003 24 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 24 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 25 D N -0.923 119.479 120.400 0.003 0.000 2.620 25 D HA 0.108 4.749 4.640 0.000 0.000 0.260 25 D C -0.340 175.961 176.300 0.001 0.000 1.367 25 D CA -0.228 53.773 54.000 0.002 0.000 0.805 25 D CB 0.166 40.967 40.800 0.002 0.000 1.096 25 D HN 0.384 nan 8.370 nan 0.000 0.488 26 S N -0.064 115.637 115.700 0.002 0.000 2.592 26 S HA 0.442 4.912 4.470 0.000 0.000 0.271 26 S C 0.506 175.107 174.600 0.001 0.000 1.326 26 S CA -0.778 57.422 58.200 0.000 0.000 1.024 26 S CB 1.108 64.308 63.200 -0.001 0.000 0.921 26 S HN 0.228 nan 8.310 nan 0.000 0.527 27 L N 1.614 122.837 121.223 -0.000 0.000 2.476 27 L HA 0.372 4.712 4.340 0.000 0.000 0.255 27 L C -1.931 174.943 176.870 0.005 0.000 1.218 27 L CA -2.209 52.632 54.840 0.002 0.000 0.819 27 L CB -0.201 41.857 42.059 -0.001 0.000 1.119 27 L HN 0.515 nan 8.230 nan 0.000 0.485 28 P HA 0.030 nan 4.420 nan 0.000 0.267 28 P C -1.219 176.094 177.300 0.021 0.000 1.205 28 P CA -0.219 62.891 63.100 0.017 0.000 0.765 28 P CB 0.235 31.945 31.700 0.017 0.000 0.828 29 D N 1.354 121.776 120.400 0.037 0.000 2.443 29 D HA 0.061 4.701 4.640 0.000 0.000 0.239 29 D C 0.349 176.691 176.300 0.069 0.000 1.136 29 D CA 0.622 54.650 54.000 0.047 0.000 0.879 29 D CB -0.054 40.810 40.800 0.107 0.000 1.195 29 D HN 0.191 nan 8.370 nan 0.000 0.443 30 T N 3.669 118.253 114.554 0.049 0.000 2.851 30 T HA 0.104 4.454 4.350 0.000 0.000 0.298 30 T C 0.534 175.335 174.700 0.168 0.000 0.977 30 T CA -0.488 61.654 62.100 0.070 0.000 1.126 30 T CB 0.523 69.410 68.868 0.033 0.000 0.916 30 T HN -0.013 nan 8.240 nan 0.000 0.529 31 K N 2.214 122.685 120.400 0.119 0.000 2.174 31 K HA 0.498 4.818 4.320 0.000 0.000 0.275 31 K C 0.142 176.787 176.600 0.076 0.000 1.015 31 K CA -0.582 55.765 56.287 0.100 0.000 0.933 31 K CB 1.087 33.607 32.500 0.035 0.000 1.025 31 K HN 0.695 nan 8.250 nan 0.000 0.463 32 A N 1.875 124.729 122.820 0.056 0.000 2.491 32 A HA 0.163 4.483 4.320 0.000 0.000 0.261 32 A C 0.235 177.829 177.584 0.018 0.000 1.101 32 A CA 0.180 52.242 52.037 0.042 0.000 0.772 32 A CB -0.013 19.003 19.000 0.027 0.000 1.043 32 A HN 0.504 nan 8.150 nan 0.000 0.501 33 S N 2.038 117.751 115.700 0.021 0.000 2.502 33 S HA 0.721 5.191 4.470 0.000 0.000 0.304 33 S C 0.412 175.020 174.600 0.013 0.000 1.097 33 S CA 0.067 58.275 58.200 0.014 0.000 1.045 33 S CB 1.079 64.288 63.200 0.015 0.000 1.019 33 S HN 1.267 nan 8.310 nan 0.000 0.481 34 G N 3.210 112.017 108.800 0.011 0.000 2.702 34 G HA2 0.685 4.645 3.960 0.000 0.000 0.254 34 G HA3 0.685 4.645 3.960 0.000 0.000 0.254 34 G C -2.796 172.113 174.900 0.015 0.000 1.380 34 G CA -1.451 43.657 45.100 0.012 0.000 1.042 34 G HN 0.593 nan 8.290 nan 0.000 0.557 35 P HA 0.448 nan 4.420 nan 0.000 0.270 35 P C -0.769 176.550 177.300 0.032 0.000 1.223 35 P CA -0.036 63.078 63.100 0.024 0.000 0.785 35 P CB 1.246 32.963 31.700 0.028 0.000 0.923 36 A N 1.197 124.039 122.820 0.038 0.000 2.398 36 A HA 0.492 4.812 4.320 0.000 0.000 0.301 36 A C -1.389 176.246 177.584 0.085 0.000 1.041 36 A CA -0.436 51.633 52.037 0.053 0.000 0.711 36 A CB 0.788 19.807 19.000 0.032 0.000 1.240 36 A HN 0.746 nan 8.150 nan 0.000 0.420 37 H N 1.458 120.528 119.070 0.001 0.000 2.569 37 H HA 0.582 5.138 4.556 0.000 0.000 0.247 37 H C -0.221 175.108 175.328 0.001 0.000 1.346 37 H CA 0.476 56.525 56.048 0.001 0.000 1.502 37 H CB 0.538 30.300 29.762 0.001 0.000 1.512 37 H HN 0.894 nan 8.280 nan 0.000 0.502 38 S N 2.215 117.995 115.700 0.133 0.000 2.685 38 S HA 0.291 4.761 4.470 0.000 0.000 0.282 38 S C 0.327 174.963 174.600 0.060 0.000 1.159 38 S CA -1.057 57.204 58.200 0.101 0.000 0.833 38 S CB 2.049 65.285 63.200 0.060 0.000 1.151 38 S HN 0.549 nan 8.310 nan 0.000 0.485 39 K N 0.274 120.703 120.400 0.048 0.000 2.486 39 K HA 0.134 4.454 4.320 0.000 0.000 0.194 39 K C -0.225 176.386 176.600 0.018 0.000 1.033 39 K CA 0.484 56.789 56.287 0.030 0.000 1.004 39 K CB -0.033 32.483 32.500 0.027 0.000 0.798 39 K HN 0.588 nan 8.250 nan 0.000 0.495 40 E N 1.290 121.501 120.200 0.018 0.000 2.194 40 E HA 0.098 4.448 4.350 0.000 0.000 0.284 40 E C -0.864 175.741 176.600 0.008 0.000 1.035 40 E CA -0.247 56.160 56.400 0.012 0.000 0.836 40 E CB 1.571 31.279 29.700 0.012 0.000 1.070 40 E HN -0.164 nan 8.360 nan 0.000 0.401 41 V N 5.844 125.761 119.914 0.005 0.000 2.260 41 V HA 0.110 4.230 4.120 0.000 0.000 0.263 41 V C -1.672 174.423 176.094 0.001 0.000 1.036 41 V CA -1.164 61.136 62.300 0.001 0.000 0.874 41 V CB 0.584 32.406 31.823 -0.002 0.000 1.116 41 V HN 0.606 nan 8.190 nan 0.000 0.454 42 P HA -0.122 nan 4.420 nan 0.000 0.218 42 P C 1.646 178.947 177.300 0.001 0.000 1.149 42 P CA 1.465 64.567 63.100 0.002 0.000 0.817 42 P CB 0.382 32.084 31.700 0.003 0.000 0.785 43 A N -0.547 122.272 122.820 -0.001 0.000 2.019 43 A HA -0.054 4.266 4.320 0.000 0.000 0.219 43 A C 1.334 178.916 177.584 -0.002 0.000 1.164 43 A CA 0.848 52.884 52.037 -0.002 0.000 0.644 43 A CB -1.027 17.971 19.000 -0.004 0.000 0.805 43 A HN 0.167 nan 8.150 nan 0.000 0.449 44 L N -0.664 120.558 121.223 -0.002 0.000 2.325 44 L HA 0.538 4.878 4.340 0.000 0.000 0.279 44 L C 0.371 177.240 176.870 -0.001 0.000 1.054 44 L CA -0.332 54.506 54.840 -0.002 0.000 0.804 44 L CB 1.680 43.738 42.059 -0.003 0.000 1.200 44 L HN 0.242 nan 8.230 nan 0.000 0.436 45 T N 1.199 115.753 114.554 -0.001 0.000 2.645 45 T HA 0.751 5.101 4.350 0.000 0.000 0.300 45 T C -1.876 172.824 174.700 0.000 0.000 1.210 45 T CA -0.146 61.954 62.100 0.000 0.000 1.034 45 T CB 1.816 70.684 68.868 0.001 0.000 1.537 45 T HN 0.618 nan 8.240 nan 0.000 0.492 46 A N 1.779 124.600 122.820 0.001 0.000 2.855 46 A HA 0.542 4.862 4.320 0.000 0.000 0.313 46 A C 1.117 178.702 177.584 0.001 0.000 1.173 46 A CA 0.016 52.053 52.037 0.001 0.000 0.753 46 A CB 0.076 19.076 19.000 0.001 0.000 1.200 46 A HN 1.397 nan 8.150 nan 0.000 0.442 47 V N 0.104 120.018 119.914 -0.000 0.000 2.828 47 V HA -0.212 3.908 4.120 0.000 0.000 0.260 47 V C 1.568 177.663 176.094 0.001 0.000 1.101 47 V CA 2.469 64.769 62.300 0.000 0.000 1.123 47 V CB -0.954 30.868 31.823 -0.001 0.000 0.704 47 V HN 0.719 nan 8.190 nan 0.000 0.493 48 E N 1.981 122.181 120.200 0.001 0.000 2.171 48 E HA -0.179 4.171 4.350 0.000 0.000 0.197 48 E C 2.392 178.993 176.600 0.003 0.000 0.997 48 E CA 2.055 58.456 56.400 0.001 0.000 0.810 48 E CB -0.799 28.902 29.700 0.001 0.000 0.738 48 E HN 0.956 nan 8.360 nan 0.000 0.467 49 T N -3.298 111.258 114.554 0.003 0.000 2.897 49 T HA -0.058 4.292 4.350 0.000 0.000 0.271 49 T C 1.789 176.493 174.700 0.006 0.000 1.084 49 T CA 1.074 63.177 62.100 0.005 0.000 1.123 49 T CB -0.233 68.638 68.868 0.005 0.000 0.865 49 T HN 0.356 nan 8.240 nan 0.000 0.496 50 G N 0.746 109.549 108.800 0.005 0.000 2.179 50 G HA2 0.080 4.040 3.960 0.000 0.000 0.220 50 G HA3 0.080 4.040 3.960 0.000 0.000 0.220 50 G C 0.165 175.069 174.900 0.007 0.000 0.990 50 G CA -0.138 44.965 45.100 0.006 0.000 0.646 50 G HN 1.219 nan 8.290 nan 0.000 0.517 51 A N 0.192 123.015 122.820 0.006 0.000 2.312 51 A HA 0.803 5.123 4.320 0.000 0.000 0.328 51 A C 0.389 177.976 177.584 0.004 0.000 1.158 51 A CA 0.471 52.511 52.037 0.006 0.000 0.821 51 A CB 0.883 19.887 19.000 0.007 0.000 1.170 51 A HN 0.651 nan 8.150 nan 0.000 0.490 52 T N 2.401 116.958 114.554 0.004 0.000 2.794 52 T HA 0.136 4.486 4.350 0.000 0.000 0.296 52 T C 0.443 175.145 174.700 0.003 0.000 0.949 52 T CA -0.128 61.974 62.100 0.002 0.000 1.101 52 T CB 0.003 68.872 68.868 0.001 0.000 0.905 52 T HN 0.635 nan 8.240 nan 0.000 0.516 53 N N 4.804 123.505 118.700 0.002 0.000 2.429 53 N HA 0.071 4.811 4.740 0.000 0.000 0.271 53 N C -1.922 173.589 175.510 0.003 0.000 1.272 53 N CA -1.705 51.347 53.050 0.002 0.000 0.921 53 N CB 0.616 39.104 38.487 0.002 0.000 1.128 53 N HN 0.273 nan 8.380 nan 0.000 0.481 54 P HA 0.093 nan 4.420 nan 0.000 0.249 54 P C -0.391 176.912 177.300 0.004 0.000 1.686 54 P CA 0.164 63.266 63.100 0.004 0.000 0.873 54 P CB -0.246 31.457 31.700 0.005 0.000 1.828 55 L N 0.182 121.407 121.223 0.004 0.000 2.375 55 L HA 0.609 4.949 4.340 0.000 0.000 0.271 55 L C 0.759 177.632 176.870 0.005 0.000 1.107 55 L CA -0.818 54.025 54.840 0.004 0.000 0.806 55 L CB 1.043 43.104 42.059 0.003 0.000 1.146 55 L HN 0.063 nan 8.230 nan 0.000 0.447 56 A N 2.997 125.821 122.820 0.006 0.000 2.354 56 A HA 0.688 5.008 4.320 0.000 0.000 0.321 56 A C -1.923 175.665 177.584 0.008 0.000 1.125 56 A CA -1.524 50.518 52.037 0.007 0.000 0.799 56 A CB 1.082 20.088 19.000 0.010 0.000 1.293 56 A HN 0.551 nan 8.150 nan 0.000 0.452 57 P HA -0.209 nan 4.420 nan 0.000 0.217 57 P C 1.466 178.772 177.300 0.009 0.000 1.151 57 P CA 2.262 65.367 63.100 0.008 0.000 0.849 57 P CB -0.121 31.584 31.700 0.008 0.000 0.787 58 S N -1.353 114.355 115.700 0.012 0.000 2.500 58 S HA -0.134 4.336 4.470 0.000 0.000 0.239 58 S C 1.511 176.117 174.600 0.010 0.000 0.989 58 S CA 1.056 59.264 58.200 0.013 0.000 0.951 58 S CB -0.963 62.248 63.200 0.017 0.000 0.759 58 S HN 0.110 nan 8.310 nan 0.000 0.523 59 D N 1.787 122.192 120.400 0.008 0.000 2.277 59 D HA 0.014 4.654 4.640 0.000 0.000 0.208 59 D C 1.807 178.110 176.300 0.005 0.000 0.962 59 D CA 1.722 55.725 54.000 0.007 0.000 0.865 59 D CB 0.047 40.851 40.800 0.006 0.000 0.939 59 D HN 0.774 nan 8.370 nan 0.000 0.510 60 T N -2.802 111.755 114.554 0.004 0.000 3.016 60 T HA 0.274 4.624 4.350 0.000 0.000 0.271 60 T C 0.478 175.180 174.700 0.003 0.000 0.968 60 T CA -0.272 61.830 62.100 0.002 0.000 0.891 60 T CB 0.178 69.046 68.868 0.001 0.000 1.149 60 T HN -0.035 nan 8.240 nan 0.000 0.524 61 V N -1.506 118.411 119.914 0.005 0.000 3.130 61 V HA 0.614 4.734 4.120 0.000 0.000 0.310 61 V C -1.331 174.767 176.094 0.008 0.000 1.158 61 V CA -1.398 60.906 62.300 0.005 0.000 1.029 61 V CB 2.033 33.859 31.823 0.005 0.000 1.057 61 V HN 0.180 nan 8.190 nan 0.000 0.436 62 Q N 2.073 121.878 119.800 0.009 0.000 2.293 62 Q HA 0.486 4.826 4.340 0.000 0.000 0.263 62 Q C 0.030 176.038 176.000 0.013 0.000 1.002 62 Q CA 0.097 55.907 55.803 0.011 0.000 0.910 62 Q CB 1.211 29.956 28.738 0.011 0.000 1.185 62 Q HN 1.015 nan 8.270 nan 0.000 0.401 63 T N -0.034 114.530 114.554 0.018 0.000 2.918 63 T HA 0.649 4.999 4.350 0.000 0.000 0.286 63 T C -0.090 174.629 174.700 0.032 0.000 1.026 63 T CA -1.149 60.965 62.100 0.022 0.000 1.031 63 T CB 1.614 70.497 68.868 0.025 0.000 1.046 63 T HN 0.660 nan 8.240 nan 0.000 0.479 64 R N 0.282 120.803 120.500 0.036 0.000 2.541 64 R HA 0.523 4.864 4.340 0.000 0.000 0.254 64 R C -0.441 175.919 176.300 0.101 0.000 1.130 64 R CA -0.859 55.274 56.100 0.055 0.000 1.152 64 R CB 0.104 30.426 30.300 0.037 0.000 1.222 64 R HN 0.728 nan 8.270 nan 0.000 0.579 65 H N 0.101 119.171 119.070 0.000 0.000 2.668 65 H HA 0.323 4.879 4.556 0.000 0.000 0.303 65 H C -1.275 174.053 175.328 -0.000 0.000 1.074 65 H CA -0.554 55.494 56.048 0.000 0.000 1.406 65 H CB 0.804 30.566 29.762 0.000 0.000 1.442 65 H HN 0.330 nan 8.280 nan 0.000 0.482 66 V N 6.797 126.561 119.914 -0.250 0.000 2.409 66 V HA 0.147 4.267 4.120 0.000 0.000 0.291 66 V C -0.246 175.608 176.094 -0.400 0.000 1.020 66 V CA -0.997 61.128 62.300 -0.291 0.000 0.848 66 V CB 1.751 33.508 31.823 -0.110 0.000 0.990 66 V HN 0.599 nan 8.190 nan 0.000 0.430 67 V N 4.896 124.574 119.914 -0.393 0.000 2.352 67 V HA 0.133 4.253 4.120 0.000 0.000 0.253 67 V C 0.448 176.477 176.094 -0.109 0.000 1.083 67 V CA -0.159 62.006 62.300 -0.224 0.000 0.993 67 V CB 0.811 32.540 31.823 -0.156 0.000 1.111 67 V HN 0.934 nan 8.190 nan 0.000 0.490 68 Q N 4.780 124.538 119.800 -0.070 0.000 2.281 68 Q HA 0.167 4.507 4.340 0.000 0.000 0.267 68 Q C 0.935 176.920 176.000 -0.025 0.000 1.053 68 Q CA 0.676 56.456 55.803 -0.040 0.000 0.905 68 Q CB 0.495 29.219 28.738 -0.023 0.000 1.195 68 Q HN 0.566 nan 8.270 nan 0.000 0.398 69 R N 2.701 123.186 120.500 -0.024 0.000 2.265 69 R HA 0.207 4.547 4.340 0.000 0.000 0.194 69 R C 0.114 176.407 176.300 -0.011 0.000 0.931 69 R CA -0.141 55.950 56.100 -0.016 0.000 1.032 69 R CB 0.476 30.765 30.300 -0.018 0.000 0.980 69 R HN 0.474 nan 8.270 nan 0.000 0.497 70 R N 0.687 121.179 120.500 -0.012 0.000 2.756 70 R HA 0.051 4.391 4.340 0.000 0.000 0.264 70 R C -0.028 176.269 176.300 -0.006 0.000 1.026 70 R CA 0.588 56.683 56.100 -0.009 0.000 1.121 70 R CB 0.737 31.032 30.300 -0.009 0.000 0.999 70 R HN -0.079 nan 8.270 nan 0.000 0.449 71 S N 0.052 115.750 115.700 -0.004 0.000 2.569 71 S HA 0.345 4.815 4.470 0.000 0.000 0.280 71 S C -0.148 174.452 174.600 -0.001 0.000 1.111 71 S CA -0.930 57.268 58.200 -0.002 0.000 0.887 71 S CB 1.510 64.710 63.200 -0.001 0.000 1.095 71 S HN 0.624 nan 8.310 nan 0.000 0.476 72 R N 1.628 122.127 120.500 -0.001 0.000 2.449 72 R HA 0.120 4.460 4.340 0.000 0.000 0.262 72 R C 1.771 178.073 176.300 0.003 0.000 1.006 72 R CA 0.522 56.622 56.100 -0.001 0.000 1.104 72 R CB -0.209 30.089 30.300 -0.004 0.000 1.206 72 R HN 0.768 nan 8.270 nan 0.000 0.538 73 S N 0.645 116.347 115.700 0.005 0.000 2.374 73 S HA -0.249 4.221 4.470 0.000 0.000 0.227 73 S C 1.735 176.343 174.600 0.014 0.000 1.037 73 S CA 1.202 59.407 58.200 0.008 0.000 1.024 73 S CB -0.065 63.139 63.200 0.006 0.000 0.861 73 S HN 0.423 nan 8.310 nan 0.000 0.456 74 E N 1.158 121.367 120.200 0.015 0.000 2.502 74 E HA 0.024 4.374 4.350 0.000 0.000 0.194 74 E C 0.867 177.493 176.600 0.044 0.000 1.062 74 E CA 0.641 57.056 56.400 0.024 0.000 0.867 74 E CB 0.036 29.747 29.700 0.017 0.000 0.888 74 E HN 0.806 nan 8.360 nan 0.000 0.510 75 S N -0.550 115.169 115.700 0.033 0.000 2.568 75 S HA 0.028 4.498 4.470 0.000 0.000 0.232 75 S C 0.660 175.269 174.600 0.015 0.000 0.975 75 S CA -0.265 57.954 58.200 0.031 0.000 0.949 75 S CB 0.056 63.254 63.200 -0.003 0.000 0.829 75 S HN 0.174 nan 8.310 nan 0.000 0.479 76 T N 0.412 114.983 114.554 0.029 0.000 2.900 76 T HA 0.294 4.644 4.350 0.000 0.000 0.307 76 T C 1.500 176.235 174.700 0.059 0.000 1.065 76 T CA -0.723 61.391 62.100 0.024 0.000 1.105 76 T CB 0.141 69.023 68.868 0.024 0.000 0.979 76 T HN -0.006 nan 8.240 nan 0.000 0.544 77 I N 0.939 121.535 120.570 0.044 0.000 2.151 77 I HA -0.145 4.025 4.170 0.000 0.000 0.243 77 I C 2.551 178.822 176.117 0.256 0.000 1.080 77 I CA 1.682 63.060 61.300 0.131 0.000 1.339 77 I CB -1.650 36.362 38.000 0.020 0.000 1.039 77 I HN 0.827 nan 8.210 nan 0.000 0.409 78 E N 1.294 121.581 120.200 0.145 0.000 2.038 78 E HA -0.174 4.176 4.350 0.000 0.000 0.195 78 E C 2.345 179.018 176.600 0.121 0.000 1.000 78 E CA 2.064 58.540 56.400 0.128 0.000 0.803 78 E CB -0.119 29.623 29.700 0.070 0.000 0.750 78 E HN 0.383 nan 8.360 nan 0.000 0.448 79 S N -0.265 115.491 115.700 0.094 0.000 2.368 79 S HA -0.135 4.335 4.470 0.000 0.000 0.225 79 S C 1.696 176.332 174.600 0.061 0.000 1.030 79 S CA 1.056 59.294 58.200 0.063 0.000 0.999 79 S CB -0.538 62.695 63.200 0.054 0.000 0.844 79 S HN 0.405 nan 8.310 nan 0.000 0.459 80 F N 1.314 121.207 119.950 -0.095 0.000 2.171 80 F HA -0.022 4.505 4.527 0.000 0.000 0.300 80 F C 1.325 176.912 175.800 -0.354 0.000 1.090 80 F CA 1.130 58.984 58.000 -0.244 0.000 1.293 80 F CB -0.222 38.576 39.000 -0.336 0.000 1.013 80 F HN 0.126 nan 8.300 nan 0.000 0.486 81 F N -0.029 119.896 119.950 -0.043 0.000 2.749 81 F HA 0.376 4.903 4.527 0.000 0.000 0.300 81 F C 1.679 177.378 175.800 -0.168 0.000 1.103 81 F CA 0.265 58.162 58.000 -0.172 0.000 1.342 81 F CB -0.845 38.086 39.000 -0.115 0.000 1.098 81 F HN -0.069 nan 8.300 nan 0.000 0.586 82 A N 1.394 124.229 122.820 0.025 0.000 3.052 82 A HA 0.392 4.712 4.320 0.000 0.000 0.266 82 A C 0.360 177.911 177.584 -0.055 0.000 1.855 82 A CA 0.342 52.368 52.037 -0.019 0.000 1.473 82 A CB -0.934 18.059 19.000 -0.011 0.000 1.038 82 A HN 0.324 nan 8.150 nan 0.000 0.619 83 R N -0.269 120.192 120.500 -0.064 0.000 2.594 83 R HA 0.467 4.807 4.340 0.000 0.000 0.265 83 R C -0.046 176.217 176.300 -0.061 0.000 1.070 83 R CA 0.096 56.152 56.100 -0.075 0.000 0.909 83 R CB 1.419 31.659 30.300 -0.101 0.000 1.243 83 R HN 0.480 nan 8.270 nan 0.000 0.455 84 G N 1.882 110.651 108.800 -0.052 0.000 2.394 84 G HA2 0.482 4.442 3.960 0.000 0.000 0.298 84 G HA3 0.482 4.442 3.960 0.000 0.000 0.298 84 G C -0.557 174.396 174.900 0.089 0.000 1.087 84 G CA -0.023 45.073 45.100 -0.007 0.000 1.035 84 G HN 0.602 nan 8.290 nan 0.000 0.420 85 A N 2.567 125.422 122.820 0.057 0.000 2.290 85 A HA 0.455 4.775 4.320 0.000 0.000 0.310 85 A C 0.553 178.111 177.584 -0.043 0.000 1.202 85 A CA -0.545 51.522 52.037 0.049 0.000 0.837 85 A CB 0.707 19.691 19.000 -0.026 0.000 1.139 85 A HN 0.979 nan 8.150 nan 0.000 0.509 86 C N 4.185 123.398 119.300 -0.145 0.000 2.677 86 C HA 0.307 4.767 4.460 0.000 0.000 0.398 86 C C 1.560 176.351 174.990 -0.332 0.000 1.378 86 C CA 0.408 59.092 59.018 -0.556 0.000 1.543 86 C CB -1.847 25.611 27.740 -0.469 0.000 2.356 86 C HN 1.026 nan 8.230 nan 0.000 0.609 87 V N 3.672 123.376 119.914 -0.350 0.000 3.644 87 V HA 0.583 4.703 4.120 0.000 0.000 0.267 87 V C 0.705 176.653 176.094 -0.243 0.000 1.277 87 V CA 0.811 63.006 62.300 -0.175 0.000 1.096 87 V CB -0.823 30.987 31.823 -0.022 0.000 0.828 87 V HN 1.239 nan 8.190 nan 0.000 0.446 88 A N 0.196 122.724 122.820 -0.487 0.000 2.565 88 A HA 0.775 5.095 4.320 0.000 0.000 0.298 88 A C -1.234 176.028 177.584 -0.537 0.000 1.062 88 A CA -0.461 51.197 52.037 -0.631 0.000 0.723 88 A CB 1.149 19.286 19.000 -1.438 0.000 1.282 88 A HN 0.267 nan 8.150 nan 0.000 0.400 89 I N 3.209 123.550 120.570 -0.382 0.000 2.405 89 I HA 0.311 4.481 4.170 0.000 0.000 0.280 89 I C -0.713 175.272 176.117 -0.220 0.000 1.027 89 I CA -0.171 60.970 61.300 -0.265 0.000 1.161 89 I CB 0.962 38.862 38.000 -0.166 0.000 1.300 89 I HN 0.487 nan 8.210 nan 0.000 0.463 90 I N 5.739 126.180 120.570 -0.214 0.000 2.312 90 I HA 0.196 4.366 4.170 0.000 0.000 0.291 90 I C 0.515 176.607 176.117 -0.042 0.000 1.031 90 I CA -0.203 61.029 61.300 -0.112 0.000 1.293 90 I CB 0.853 38.807 38.000 -0.077 0.000 1.403 90 I HN 0.593 nan 8.210 nan 0.000 0.484 91 E N 6.532 126.721 120.200 -0.018 0.000 2.200 91 E HA 0.442 4.792 4.350 0.000 0.000 0.283 91 E C -1.516 175.102 176.600 0.029 0.000 1.015 91 E CA -0.431 55.971 56.400 0.003 0.000 0.819 91 E CB 1.976 31.671 29.700 -0.008 0.000 1.081 91 E HN 0.404 nan 8.360 nan 0.000 0.397 92 V N 4.686 124.633 119.914 0.055 0.000 2.709 92 V HA 0.333 4.453 4.120 0.000 0.000 0.308 92 V C -1.393 174.728 176.094 0.045 0.000 1.062 92 V CA -0.743 61.598 62.300 0.068 0.000 0.901 92 V CB 2.149 34.053 31.823 0.135 0.000 1.003 92 V HN 0.722 nan 8.190 nan 0.000 0.425 93 D N 4.119 124.519 120.400 0.001 0.000 2.198 93 D HA 0.351 4.991 4.640 0.000 0.000 0.247 93 D C -0.592 175.651 176.300 -0.095 0.000 1.010 93 D CA -0.038 53.940 54.000 -0.037 0.000 0.880 93 D CB 1.742 42.513 40.800 -0.047 0.000 1.209 93 D HN 0.651 nan 8.370 nan 0.000 0.451 94 N N 1.758 120.390 118.700 -0.113 0.000 2.518 94 N HA 0.196 4.936 4.740 0.000 0.000 0.254 94 N C -1.050 174.384 175.510 -0.127 0.000 0.979 94 N CA -0.248 52.695 53.050 -0.177 0.000 0.930 94 N CB 1.334 39.706 38.487 -0.193 0.000 1.152 94 N HN 0.538 nan 8.380 nan 0.000 0.505 95 E N 1.866 121.968 120.200 -0.162 0.000 2.449 95 E HA 0.112 4.462 4.350 0.000 0.000 0.278 95 E C -1.279 175.157 176.600 -0.273 0.000 1.059 95 E CA -0.891 55.431 56.400 -0.131 0.000 0.854 95 E CB 0.980 30.613 29.700 -0.110 0.000 1.465 95 E HN 0.198 nan 8.360 nan 0.000 0.462 96 Q N 0.999 120.536 119.800 -0.438 0.000 2.247 96 Q HA 0.113 4.453 4.340 0.000 0.000 0.288 96 Q C -1.960 173.812 176.000 -0.380 0.000 1.079 96 Q CA -1.294 54.041 55.803 -0.780 0.000 0.932 96 Q CB 0.346 28.737 28.738 -0.579 0.000 1.133 96 Q HN 0.229 nan 8.270 nan 0.000 0.377 97 P HA -0.040 nan 4.420 nan 0.000 0.263 97 P C -0.239 177.029 177.300 -0.054 0.000 1.276 97 P CA 0.213 63.261 63.100 -0.087 0.000 0.986 97 P CB 0.192 31.923 31.700 0.051 0.000 1.105 98 T N -0.592 113.931 114.554 -0.052 0.000 2.914 98 T HA 0.206 4.556 4.350 0.000 0.000 0.313 98 T C 0.803 175.508 174.700 0.008 0.000 1.137 98 T CA -0.017 62.066 62.100 -0.028 0.000 0.946 98 T CB 0.364 69.211 68.868 -0.035 0.000 1.558 98 T HN 0.133 nan 8.240 nan 0.000 0.565 99 T N 0.400 114.960 114.554 0.011 0.000 3.266 99 T HA 0.278 4.628 4.350 0.000 0.000 0.278 99 T C 0.213 174.928 174.700 0.025 0.000 1.010 99 T CA -0.857 61.259 62.100 0.026 0.000 0.909 99 T CB -0.575 68.308 68.868 0.024 0.000 1.122 99 T HN 0.699 nan 8.240 nan 0.000 0.536 100 R N -0.227 120.283 120.500 0.018 0.000 2.912 100 R HA 0.804 5.144 4.340 0.000 0.000 0.262 100 R C -0.451 175.858 176.300 0.014 0.000 1.057 100 R CA -0.932 55.177 56.100 0.014 0.000 0.981 100 R CB 0.781 31.084 30.300 0.005 0.000 1.201 100 R HN 0.032 nan 8.270 nan 0.000 0.484 101 A N 2.049 124.875 122.820 0.010 0.000 2.515 101 A HA 0.010 4.330 4.320 0.000 0.000 0.276 101 A C -0.108 177.469 177.584 -0.011 0.000 1.104 101 A CA 0.459 52.497 52.037 0.002 0.000 0.822 101 A CB -0.318 18.680 19.000 -0.004 0.000 1.016 101 A HN 0.658 nan 8.150 nan 0.000 0.530 102 Q N 1.020 120.813 119.800 -0.012 0.000 2.286 102 Q HA 0.447 4.787 4.340 0.000 0.000 0.250 102 Q C -0.238 175.728 176.000 -0.057 0.000 1.021 102 Q CA -0.719 55.068 55.803 -0.027 0.000 0.930 102 Q CB 1.397 30.125 28.738 -0.017 0.000 1.266 102 Q HN 0.660 nan 8.270 nan 0.000 0.491 103 K N 0.986 121.352 120.400 -0.057 0.000 2.981 103 K HA 0.264 4.584 4.320 0.000 0.000 0.213 103 K C 0.603 177.181 176.600 -0.037 0.000 1.154 103 K CA 0.017 56.261 56.287 -0.071 0.000 1.111 103 K CB 0.271 32.742 32.500 -0.048 0.000 0.975 103 K HN 0.368 nan 8.250 nan 0.000 0.462 104 L N 0.742 121.965 121.223 0.001 0.000 2.456 104 L HA 0.029 4.369 4.340 0.000 0.000 0.224 104 L C 0.358 177.374 176.870 0.242 0.000 1.148 104 L CA 0.777 55.635 54.840 0.031 0.000 0.825 104 L CB -0.299 41.751 42.059 -0.015 0.000 0.937 104 L HN 0.271 nan 8.230 nan 0.000 0.450 105 F N -1.983 118.047 119.950 0.135 0.000 2.654 105 F HA 0.785 5.312 4.527 0.000 0.000 0.308 105 F C -0.984 174.938 175.800 0.205 0.000 1.108 105 F CA -1.267 56.855 58.000 0.204 0.000 0.957 105 F CB 0.920 40.142 39.000 0.371 0.000 1.309 105 F HN -0.305 nan 8.300 nan 0.000 0.446 106 A N 3.537 126.522 122.820 0.274 0.000 2.498 106 A HA 0.906 5.226 4.320 0.000 0.000 0.298 106 A C -1.460 176.294 177.584 0.283 0.000 1.075 106 A CA -0.996 51.110 52.037 0.115 0.000 0.714 106 A CB 1.898 20.954 19.000 0.093 0.000 1.299 106 A HN 0.879 nan 8.150 nan 0.000 0.407 107 M N 0.787 120.514 119.600 0.210 0.000 2.464 107 M HA 0.481 4.962 4.480 0.000 0.000 0.308 107 M C -1.425 175.044 176.300 0.282 0.000 1.127 107 M CA 0.025 55.478 55.300 0.256 0.000 0.913 107 M CB 2.363 35.086 32.600 0.206 0.000 1.689 107 M HN 0.773 nan 8.290 nan 0.000 0.445 108 W N 3.731 125.081 121.300 0.085 0.000 2.715 108 W HA 0.487 5.147 4.660 0.000 0.000 0.331 108 W C -0.883 175.671 176.519 0.058 0.000 1.031 108 W CA -0.623 56.756 57.345 0.056 0.000 1.237 108 W CB 1.050 30.543 29.460 0.055 0.000 1.378 108 W HN 0.453 nan 8.180 nan 0.000 0.454 109 R N 5.966 126.166 120.500 -0.500 0.000 2.458 109 R HA 0.124 4.464 4.340 0.000 0.000 0.303 109 R C -0.294 175.286 176.300 -1.199 0.000 1.013 109 R CA -0.149 55.593 56.100 -0.596 0.000 1.026 109 R CB 0.100 30.163 30.300 -0.395 0.000 0.948 109 R HN 0.601 nan 8.270 nan 0.000 0.417 110 I N 2.356 122.417 120.570 -0.847 0.000 2.581 110 I HA -0.025 4.145 4.170 0.000 0.000 0.285 110 I C 1.116 176.898 176.117 -0.560 0.000 1.129 110 I CA 0.982 61.695 61.300 -0.978 0.000 1.397 110 I CB 0.527 38.325 38.000 -0.336 0.000 1.399 110 I HN 0.410 nan 8.210 nan 0.000 0.537 111 T N 4.664 118.866 114.554 -0.588 0.000 2.889 111 T HA 0.322 4.672 4.350 0.000 0.000 0.315 111 T C 0.269 174.920 174.700 -0.083 0.000 1.291 111 T CA -0.583 61.336 62.100 -0.302 0.000 1.028 111 T CB 0.772 69.440 68.868 -0.334 0.000 1.235 111 T HN 0.430 nan 8.240 nan 0.000 0.491 112 Y N 1.629 121.899 120.300 -0.051 0.000 2.490 112 Y HA 0.497 5.047 4.550 0.000 0.000 0.281 112 Y C 1.556 177.415 175.900 -0.067 0.000 1.174 112 Y CA 0.051 58.125 58.100 -0.042 0.000 1.295 112 Y CB -0.358 38.044 38.460 -0.096 0.000 1.062 112 Y HN 0.459 nan 8.280 nan 0.000 0.522 113 K N 0.463 120.768 120.400 -0.158 0.000 2.444 113 K HA -0.012 4.308 4.320 0.000 0.000 0.193 113 K C 0.183 176.735 176.600 -0.081 0.000 1.024 113 K CA 0.437 56.636 56.287 -0.148 0.000 1.077 113 K CB 0.089 32.408 32.500 -0.302 0.000 0.833 113 K HN 0.296 nan 8.250 nan 0.000 0.517 114 D N 0.487 120.899 120.400 0.020 0.000 2.355 114 D HA -0.012 4.628 4.640 0.000 0.000 0.218 114 D C 0.213 176.523 176.300 0.017 0.000 1.004 114 D CA 0.747 54.773 54.000 0.044 0.000 0.880 114 D CB 0.529 41.426 40.800 0.162 0.000 0.911 114 D HN -0.061 nan 8.370 nan 0.000 0.528 115 T N -0.762 113.797 114.554 0.008 0.000 2.908 115 T HA 0.315 4.665 4.350 0.000 0.000 0.290 115 T C 1.441 176.141 174.700 0.000 0.000 1.034 115 T CA -0.706 61.395 62.100 0.001 0.000 1.010 115 T CB 2.431 71.291 68.868 -0.013 0.000 1.068 115 T HN -0.184 nan 8.240 nan 0.000 0.481 116 V N 1.181 121.121 119.914 0.043 0.000 2.795 116 V HA 0.074 4.194 4.120 0.000 0.000 0.243 116 V C 2.050 178.223 176.094 0.131 0.000 1.069 116 V CA 0.626 62.994 62.300 0.113 0.000 1.089 116 V CB -0.816 31.155 31.823 0.247 0.000 0.756 116 V HN 0.784 nan 8.190 nan 0.000 0.471 117 Q N 0.190 120.035 119.800 0.076 0.000 2.002 117 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 117 Q C 2.288 178.307 176.000 0.031 0.000 0.988 117 Q CA 2.351 58.185 55.803 0.052 0.000 0.843 117 Q CB -0.368 28.379 28.738 0.014 0.000 0.908 117 Q HN 0.600 nan 8.270 nan 0.000 0.420 118 L N 0.957 122.182 121.223 0.002 0.000 2.093 118 L HA -0.162 4.178 4.340 0.000 0.000 0.208 118 L C 2.369 179.216 176.870 -0.038 0.000 1.085 118 L CA 1.671 56.498 54.840 -0.022 0.000 0.755 118 L CB -0.506 41.525 42.059 -0.047 0.000 0.904 118 L HN 0.086 nan 8.230 nan 0.000 0.435 119 R N -0.476 120.018 120.500 -0.010 0.000 2.096 119 R HA -0.252 4.088 4.340 0.000 0.000 0.240 119 R C 2.574 178.918 176.300 0.073 0.000 1.139 119 R CA 2.096 58.183 56.100 -0.021 0.000 0.952 119 R CB -0.341 29.934 30.300 -0.042 0.000 0.854 119 R HN 0.377 nan 8.270 nan 0.000 0.436 120 R N 0.497 121.123 120.500 0.210 0.000 2.081 120 R HA -0.124 4.216 4.340 0.000 0.000 0.235 120 R C 2.103 178.531 176.300 0.213 0.000 1.131 120 R CA 1.813 58.082 56.100 0.281 0.000 0.960 120 R CB 0.023 30.478 30.300 0.259 0.000 0.856 120 R HN 0.216 nan 8.270 nan 0.000 0.436 121 K N 0.264 120.773 120.400 0.182 0.000 2.002 121 K HA -0.142 4.178 4.320 0.000 0.000 0.209 121 K C 2.129 179.055 176.600 0.543 0.000 1.048 121 K CA 1.487 57.948 56.287 0.290 0.000 0.930 121 K CB -0.208 32.325 32.500 0.055 0.000 0.714 121 K HN 0.176 nan 8.250 nan 0.000 0.438 122 L N 1.148 122.617 121.223 0.410 0.000 2.131 122 L HA -0.189 4.151 4.340 0.000 0.000 0.210 122 L C 1.868 178.937 176.870 0.331 0.000 1.092 122 L CA 1.248 56.252 54.840 0.274 0.000 0.759 122 L CB -0.228 41.519 42.059 -0.520 0.000 0.903 122 L HN 0.235 nan 8.230 nan 0.000 0.435 123 E N -0.142 120.201 120.200 0.238 0.000 2.511 123 E HA -0.090 4.260 4.350 0.000 0.000 0.196 123 E C 1.897 178.687 176.600 0.317 0.000 1.066 123 E CA 0.067 56.718 56.400 0.419 0.000 0.871 123 E CB 0.058 30.019 29.700 0.434 0.000 0.863 123 E HN 0.513 nan 8.360 nan 0.000 0.520 124 L N 0.189 121.467 121.223 0.091 0.000 2.622 124 L HA -0.006 4.334 4.340 0.000 0.000 0.233 124 L C -0.152 176.273 176.870 -0.742 0.000 1.156 124 L CA 0.461 55.078 54.840 -0.370 0.000 0.866 124 L CB 0.078 41.766 42.059 -0.619 0.000 0.980 124 L HN 0.026 nan 8.230 nan 0.000 0.448 125 F N -2.505 117.655 119.950 0.351 0.000 2.556 125 F HA 0.264 4.791 4.527 0.000 0.000 0.314 125 F C 1.290 177.286 175.800 0.327 0.000 1.106 125 F CA -0.837 57.347 58.000 0.306 0.000 0.911 125 F CB 1.356 40.553 39.000 0.328 0.000 1.190 125 F HN -0.324 nan 8.300 nan 0.000 0.448 126 T N 0.110 114.831 114.554 0.279 0.000 2.770 126 T HA -0.085 4.265 4.350 0.000 0.000 0.263 126 T C -0.245 174.276 174.700 -0.297 0.000 1.039 126 T CA 1.526 63.616 62.100 -0.017 0.000 1.142 126 T CB -0.225 68.405 68.868 -0.397 0.000 0.868 126 T HN 0.312 nan 8.240 nan 0.000 0.435 127 Y N 0.896 121.308 120.300 0.187 0.000 2.485 127 Y HA 0.609 5.159 4.550 0.000 0.000 0.345 127 Y C 0.222 176.251 175.900 0.216 0.000 0.998 127 Y CA -1.474 56.688 58.100 0.103 0.000 1.059 127 Y CB 1.809 40.358 38.460 0.147 0.000 1.234 127 Y HN 0.077 nan 8.280 nan 0.000 0.461 128 S N 1.861 117.786 115.700 0.375 0.000 2.618 128 S HA 0.827 5.297 4.470 0.000 0.000 0.277 128 S C -1.330 173.516 174.600 0.410 0.000 1.138 128 S CA -1.177 57.316 58.200 0.488 0.000 0.844 128 S CB 2.721 66.287 63.200 0.610 0.000 1.127 128 S HN 0.720 nan 8.310 nan 0.000 0.474 129 R N 0.626 121.315 120.500 0.315 0.000 2.564 129 R HA 0.745 5.085 4.340 0.000 0.000 0.284 129 R C -1.879 174.499 176.300 0.131 0.000 1.031 129 R CA -0.651 55.398 56.100 -0.086 0.000 0.904 129 R CB 1.475 31.703 30.300 -0.121 0.000 1.199 129 R HN 0.809 nan 8.270 nan 0.000 0.443 130 F N -0.853 119.215 119.950 0.198 0.000 2.769 130 F HA 0.405 4.932 4.527 0.000 0.000 0.313 130 F C -1.470 174.499 175.800 0.281 0.000 1.146 130 F CA -1.372 56.745 58.000 0.194 0.000 0.934 130 F CB 0.815 39.878 39.000 0.105 0.000 1.283 130 F HN 0.194 nan 8.300 nan 0.000 0.443 131 D N 2.002 122.693 120.400 0.485 0.000 2.283 131 D HA 0.433 5.074 4.640 0.000 0.000 0.248 131 D C -0.871 175.661 176.300 0.385 0.000 1.072 131 D CA -0.054 54.173 54.000 0.379 0.000 0.929 131 D CB 1.979 42.998 40.800 0.363 0.000 1.182 131 D HN 0.747 nan 8.370 nan 0.000 0.433 132 M N 1.065 120.825 119.600 0.267 0.000 2.321 132 M HA 0.197 4.677 4.480 0.000 0.000 0.315 132 M C -0.820 175.516 176.300 0.060 0.000 1.052 132 M CA -0.603 54.800 55.300 0.171 0.000 0.936 132 M CB 1.986 34.703 32.600 0.194 0.000 1.639 132 M HN 0.184 nan 8.290 nan 0.000 0.433 133 E N 5.231 125.431 120.200 -0.000 0.000 2.109 133 E HA 0.395 4.745 4.350 0.000 0.000 0.278 133 E C -1.677 174.883 176.600 -0.067 0.000 0.954 133 E CA -0.405 55.983 56.400 -0.020 0.000 0.779 133 E CB 0.992 30.669 29.700 -0.037 0.000 1.093 133 E HN 0.697 nan 8.360 nan 0.000 0.401 134 L N 4.225 125.396 121.223 -0.085 0.000 2.282 134 L HA 0.389 4.729 4.340 0.000 0.000 0.288 134 L C -0.393 176.258 176.870 -0.364 0.000 1.033 134 L CA -0.526 54.147 54.840 -0.279 0.000 0.807 134 L CB 1.748 43.594 42.059 -0.354 0.000 1.209 134 L HN 0.531 nan 8.230 nan 0.000 0.423 135 T N 2.518 116.815 114.554 -0.428 0.000 2.786 135 T HA 0.526 4.876 4.350 0.000 0.000 0.283 135 T C -0.572 173.922 174.700 -0.343 0.000 0.992 135 T CA -0.362 61.589 62.100 -0.249 0.000 0.954 135 T CB 0.789 69.597 68.868 -0.100 0.000 0.934 135 T HN 0.087 nan 8.240 nan 0.000 0.440 136 F N 1.972 121.889 119.950 -0.055 0.000 2.332 136 F HA 0.469 4.996 4.527 0.000 0.000 0.368 136 F C 0.140 175.803 175.800 -0.228 0.000 1.110 136 F CA -1.194 56.725 58.000 -0.134 0.000 1.087 136 F CB 0.849 39.721 39.000 -0.212 0.000 1.235 136 F HN 0.205 nan 8.300 nan 0.000 0.470 137 V N 4.817 124.737 119.914 0.010 0.000 2.406 137 V HA 0.354 4.475 4.120 0.000 0.000 0.272 137 V C -0.156 175.836 176.094 -0.171 0.000 1.043 137 V CA -0.649 61.598 62.300 -0.089 0.000 0.915 137 V CB 1.371 33.204 31.823 0.015 0.000 0.988 137 V HN 0.468 nan 8.190 nan 0.000 0.466 138 V N 5.098 124.824 119.914 -0.313 0.000 2.350 138 V HA 0.492 4.612 4.120 0.000 0.000 0.285 138 V C 0.298 176.324 176.094 -0.114 0.000 1.014 138 V CA -0.427 61.688 62.300 -0.309 0.000 0.831 138 V CB 1.771 33.228 31.823 -0.611 0.000 1.000 138 V HN 1.001 nan 8.190 nan 0.000 0.433 139 T N 2.102 116.658 114.554 0.003 0.000 2.888 139 T HA 0.937 5.287 4.350 0.000 0.000 0.284 139 T C -0.273 174.571 174.700 0.239 0.000 1.017 139 T CA -0.540 61.651 62.100 0.152 0.000 1.022 139 T CB 2.335 71.241 68.868 0.063 0.000 1.013 139 T HN 1.005 nan 8.240 nan 0.000 0.465 140 A N 2.247 125.238 122.820 0.285 0.000 2.566 140 A HA 0.908 5.228 4.320 0.000 0.000 0.292 140 A C -0.970 176.555 177.584 -0.098 0.000 1.112 140 A CA -1.019 51.029 52.037 0.018 0.000 0.707 140 A CB 1.593 20.461 19.000 -0.221 0.000 1.302 140 A HN 1.203 nan 8.150 nan 0.000 0.409 141 N N -0.802 117.787 118.700 -0.185 0.000 2.927 141 N HA 0.485 5.225 4.740 0.000 0.000 0.248 141 N C -1.789 173.554 175.510 -0.278 0.000 1.443 141 N CA -0.526 52.380 53.050 -0.240 0.000 0.870 141 N CB 0.700 39.149 38.487 -0.063 0.000 1.444 141 N HN 0.277 nan 8.380 nan 0.000 0.519 142 F N 0.609 120.561 119.950 0.002 0.000 2.410 142 F HA 0.349 4.876 4.527 0.000 0.000 0.348 142 F C 2.004 177.807 175.800 0.005 0.000 1.106 142 F CA -0.223 57.779 58.000 0.003 0.000 1.163 142 F CB 1.283 40.292 39.000 0.016 0.000 1.129 142 F HN 0.484 nan 8.300 nan 0.000 0.516 143 T N 1.443 116.118 114.554 0.200 0.000 2.732 143 T HA -0.046 4.304 4.350 0.000 0.000 0.261 143 T C 0.632 175.387 174.700 0.092 0.000 1.040 143 T CA 0.904 63.068 62.100 0.107 0.000 1.145 143 T CB -0.128 68.781 68.868 0.068 0.000 0.866 143 T HN 0.370 nan 8.240 nan 0.000 0.427 144 N N 0.102 118.855 118.700 0.089 0.000 2.443 144 N HA 0.550 5.290 4.740 0.000 0.000 0.293 144 N C 1.158 176.681 175.510 0.022 0.000 1.159 144 N CA -0.004 53.072 53.050 0.044 0.000 0.904 144 N CB 1.429 39.929 38.487 0.021 0.000 1.214 144 N HN 0.137 nan 8.380 nan 0.000 0.513 145 A N 1.345 124.169 122.820 0.007 0.000 1.915 145 A HA -0.208 4.112 4.320 0.000 0.000 0.220 145 A C 0.514 178.072 177.584 -0.043 0.000 1.198 145 A CA 1.677 53.708 52.037 -0.010 0.000 0.647 145 A CB -0.542 18.453 19.000 -0.008 0.000 0.825 145 A HN 0.885 nan 8.150 nan 0.000 0.456 146 N N -3.008 115.660 118.700 -0.053 0.000 5.094 146 N HA 0.136 4.876 4.740 0.000 0.000 0.159 146 N C -2.070 173.386 175.510 -0.090 0.000 1.016 146 N CA -0.312 52.685 53.050 -0.089 0.000 1.158 146 N CB 0.461 38.903 38.487 -0.075 0.000 1.540 146 N HN 0.191 nan 8.380 nan 0.000 0.969 147 N N 1.855 120.482 118.700 -0.121 0.000 2.757 147 N HA 0.374 5.114 4.740 0.000 0.000 0.296 147 N C 0.243 175.636 175.510 -0.195 0.000 1.874 147 N CA 0.546 53.526 53.050 -0.117 0.000 0.885 147 N CB 1.354 39.801 38.487 -0.067 0.000 1.242 147 N HN 0.864 nan 8.380 nan 0.000 0.488 148 G N 0.269 108.878 108.800 -0.319 0.000 2.562 148 G HA2 -0.255 3.705 3.960 0.000 0.000 0.250 148 G HA3 -0.255 3.705 3.960 0.000 0.000 0.250 148 G C -0.754 173.605 174.900 -0.901 0.000 1.269 148 G CA -0.291 44.445 45.100 -0.606 0.000 0.919 148 G HN 0.434 nan 8.290 nan 0.000 0.574 149 H N -0.802 118.211 119.070 -0.095 0.000 3.218 149 H HA 0.843 5.399 4.556 0.000 0.000 0.303 149 H C 0.450 175.835 175.328 0.095 0.000 1.605 149 H CA 0.041 56.050 56.048 -0.065 0.000 1.298 149 H CB 1.083 30.830 29.762 -0.024 0.000 1.856 149 H HN 1.542 nan 8.280 nan 0.000 0.656 150 A N 1.043 124.084 122.820 0.368 0.000 2.393 150 A HA 0.543 4.863 4.320 0.000 0.000 0.306 150 A C -0.656 177.001 177.584 0.122 0.000 1.050 150 A CA -0.631 51.528 52.037 0.204 0.000 0.724 150 A CB 0.854 19.973 19.000 0.198 0.000 1.248 150 A HN 0.441 nan 8.150 nan 0.000 0.424 151 L N 1.390 122.644 121.223 0.052 0.000 2.436 151 L HA 0.170 4.510 4.340 0.000 0.000 0.265 151 L C 0.805 177.672 176.870 -0.005 0.000 1.168 151 L CA -0.684 54.173 54.840 0.029 0.000 0.815 151 L CB 0.419 42.484 42.059 0.010 0.000 1.109 151 L HN 0.872 nan 8.230 nan 0.000 0.462 152 N N 1.747 120.451 118.700 0.008 0.000 2.292 152 N HA -0.080 4.660 4.740 0.000 0.000 0.258 152 N C -0.707 174.789 175.510 -0.024 0.000 1.261 152 N CA 0.566 53.621 53.050 0.008 0.000 0.845 152 N CB 0.405 38.928 38.487 0.060 0.000 1.064 152 N HN 0.431 nan 8.380 nan 0.000 0.471 153 Q N 1.057 120.823 119.800 -0.057 0.000 2.235 153 Q HA 0.455 4.796 4.340 0.000 0.000 0.250 153 Q C -0.819 175.141 176.000 -0.066 0.000 0.909 153 Q CA -0.804 54.911 55.803 -0.147 0.000 0.910 153 Q CB 1.649 30.167 28.738 -0.368 0.000 1.223 153 Q HN 0.296 nan 8.270 nan 0.000 0.432 154 V N 3.008 122.845 119.914 -0.130 0.000 2.417 154 V HA 0.302 4.422 4.120 0.000 0.000 0.291 154 V C -1.140 174.913 176.094 -0.067 0.000 1.024 154 V CA -0.700 61.613 62.300 0.021 0.000 0.861 154 V CB 0.528 32.399 31.823 0.080 0.000 0.985 154 V HN 0.595 nan 8.190 nan 0.000 0.436 155 Y N 2.824 123.226 120.300 0.170 0.000 2.342 155 Y HA 0.525 5.075 4.550 0.000 0.000 0.334 155 Y C 0.347 176.255 175.900 0.013 0.000 1.067 155 Y CA -0.534 57.642 58.100 0.128 0.000 1.128 155 Y CB 1.307 39.886 38.460 0.198 0.000 1.200 155 Y HN 0.564 nan 8.280 nan 0.000 0.464 156 Q N 3.755 123.559 119.800 0.005 0.000 2.325 156 Q HA 0.557 4.897 4.340 0.000 0.000 0.262 156 Q C -1.477 174.470 176.000 -0.089 0.000 0.968 156 Q CA -0.473 55.146 55.803 -0.308 0.000 0.877 156 Q CB 0.765 29.269 28.738 -0.390 0.000 1.253 156 Q HN 0.755 nan 8.270 nan 0.000 0.448 157 I N 5.022 125.494 120.570 -0.163 0.000 2.371 157 I HA 0.283 4.453 4.170 0.000 0.000 0.282 157 I C -0.279 175.828 176.117 -0.017 0.000 1.031 157 I CA -0.325 60.942 61.300 -0.054 0.000 1.180 157 I CB 1.171 39.024 38.000 -0.246 0.000 1.336 157 I HN 0.576 nan 8.210 nan 0.000 0.467 158 M N 6.833 126.504 119.600 0.119 0.000 2.113 158 M HA 0.317 4.797 4.480 0.000 0.000 0.352 158 M C -1.134 175.240 176.300 0.123 0.000 1.170 158 M CA -0.674 54.675 55.300 0.082 0.000 1.053 158 M CB 1.061 33.677 32.600 0.027 0.000 1.601 158 M HN 0.486 nan 8.290 nan 0.000 0.459 159 Y N 6.582 126.889 120.300 0.012 0.000 2.359 159 Y HA 0.442 4.992 4.550 0.000 0.000 0.334 159 Y C -1.223 174.665 175.900 -0.020 0.000 1.058 159 Y CA -0.564 57.552 58.100 0.026 0.000 1.244 159 Y CB 0.372 38.864 38.460 0.053 0.000 1.187 159 Y HN 0.612 nan 8.280 nan 0.000 0.510 160 I N 10.167 130.465 120.570 -0.454 0.000 2.371 160 I HA 0.296 4.466 4.170 0.000 0.000 0.282 160 I C -2.287 173.389 176.117 -0.735 0.000 1.031 160 I CA -2.196 58.790 61.300 -0.523 0.000 1.180 160 I CB 1.038 38.861 38.000 -0.295 0.000 1.336 160 I HN 0.499 nan 8.210 nan 0.000 0.467 161 P HA 0.153 nan 4.420 nan 0.000 0.271 161 P C -2.470 174.675 177.300 -0.259 0.000 1.218 161 P CA -1.579 61.186 63.100 -0.558 0.000 0.780 161 P CB -0.416 31.068 31.700 -0.360 0.000 0.901 162 P HA 0.034 nan 4.420 nan 0.000 0.257 162 P C 0.988 178.226 177.300 -0.103 0.000 1.189 162 P CA 1.186 64.217 63.100 -0.116 0.000 0.780 162 P CB -0.433 31.209 31.700 -0.098 0.000 0.772 163 G N 2.343 111.081 108.800 -0.103 0.000 2.699 163 G HA2 -0.064 3.896 3.960 0.000 0.000 0.198 163 G HA3 -0.064 3.896 3.960 0.000 0.000 0.198 163 G C 0.325 175.172 174.900 -0.088 0.000 1.033 163 G CA -0.032 45.019 45.100 -0.083 0.000 0.728 163 G HN 0.792 nan 8.290 nan 0.000 0.484 164 A N 1.964 124.712 122.820 -0.120 0.000 2.445 164 A HA 0.601 4.921 4.320 0.000 0.000 0.242 164 A C -1.572 175.933 177.584 -0.131 0.000 1.075 164 A CA -0.189 51.771 52.037 -0.129 0.000 0.777 164 A CB -0.348 18.543 19.000 -0.182 0.000 1.013 164 A HN 0.283 nan 8.150 nan 0.000 0.493 165 P HA 0.132 nan 4.420 nan 0.000 0.262 165 P C 0.068 177.232 177.300 -0.227 0.000 1.199 165 P CA 0.305 63.331 63.100 -0.122 0.000 0.763 165 P CB -0.072 31.591 31.700 -0.062 0.000 0.790 166 T N 2.042 116.485 114.554 -0.185 0.000 2.869 166 T HA 0.365 4.715 4.350 0.000 0.000 0.295 166 T C -2.374 172.157 174.700 -0.281 0.000 0.987 166 T CA -2.307 59.660 62.100 -0.222 0.000 1.109 166 T CB -0.083 68.722 68.868 -0.105 0.000 0.932 166 T HN 0.164 nan 8.240 nan 0.000 0.518 167 P HA 0.124 nan 4.420 nan 0.000 0.262 167 P C 0.372 177.549 177.300 -0.206 0.000 1.182 167 P CA -0.257 62.519 63.100 -0.540 0.000 0.761 167 P CB 0.547 31.654 31.700 -0.988 0.000 0.795 168 K N 0.375 120.702 120.400 -0.122 0.000 2.308 168 K HA 0.121 4.441 4.320 0.000 0.000 0.197 168 K C 0.977 177.714 176.600 0.228 0.000 1.049 168 K CA 0.648 57.005 56.287 0.117 0.000 0.991 168 K CB 0.197 32.751 32.500 0.091 0.000 0.836 168 K HN 0.493 nan 8.250 nan 0.000 0.500 169 S N 0.243 115.961 115.700 0.030 0.000 2.570 169 S HA 0.255 4.726 4.470 0.000 0.000 0.286 169 S C 0.552 175.148 174.600 -0.006 0.000 1.099 169 S CA -0.937 57.353 58.200 0.150 0.000 0.913 169 S CB 0.821 64.075 63.200 0.090 0.000 1.085 169 S HN 0.359 nan 8.310 nan 0.000 0.480 170 W N 2.590 123.948 121.300 0.097 0.000 2.421 170 W HA 0.080 4.740 4.660 0.000 0.000 0.270 170 W C -0.162 176.159 176.519 -0.330 0.000 1.233 170 W CA 1.416 58.706 57.345 -0.092 0.000 1.226 170 W CB -0.414 29.067 29.460 0.036 0.000 1.121 170 W HN 0.654 nan 8.180 nan 0.000 0.579 171 D N 1.661 121.384 120.400 -1.129 0.000 2.804 171 D HA 0.030 4.671 4.640 0.000 0.000 0.308 171 D C -0.286 175.827 176.300 -0.312 0.000 1.371 171 D CA -0.199 53.216 54.000 -0.975 0.000 0.823 171 D CB -0.246 39.649 40.800 -1.507 0.000 1.126 171 D HN 0.064 nan 8.370 nan 0.000 0.467 172 D N -0.803 119.577 120.400 -0.033 0.000 2.383 172 D HA -0.077 4.563 4.640 0.000 0.000 0.248 172 D C 1.725 178.038 176.300 0.022 0.000 1.170 172 D CA -0.522 53.485 54.000 0.012 0.000 0.977 172 D CB 0.157 40.951 40.800 -0.010 0.000 1.120 172 D HN 0.196 nan 8.370 nan 0.000 0.481 173 Y N -0.866 119.418 120.300 -0.026 0.000 2.283 173 Y HA -0.246 4.304 4.550 0.000 0.000 0.285 173 Y C 2.153 178.020 175.900 -0.055 0.000 1.176 173 Y CA 2.113 60.196 58.100 -0.028 0.000 1.229 173 Y CB -1.762 36.673 38.460 -0.042 0.000 0.975 173 Y HN 0.418 nan 8.280 nan 0.000 0.537 174 T N -3.387 110.492 114.554 -1.125 0.000 2.803 174 T HA -0.292 4.058 4.350 0.000 0.000 0.269 174 T C 1.308 175.676 174.700 -0.553 0.000 1.052 174 T CA 1.431 62.946 62.100 -0.975 0.000 1.136 174 T CB -1.204 67.043 68.868 -1.035 0.000 0.864 174 T HN 0.637 nan 8.240 nan 0.000 0.467 175 W N 1.990 123.114 121.300 -0.294 0.000 2.721 175 W HA 0.181 4.841 4.660 0.000 0.000 0.245 175 W C 2.566 179.049 176.519 -0.061 0.000 1.276 175 W CA -0.112 57.136 57.345 -0.161 0.000 1.342 175 W CB -0.417 28.944 29.460 -0.166 0.000 1.135 175 W HN 0.341 nan 8.180 nan 0.000 0.654 176 Q N -0.317 119.543 119.800 0.100 0.000 2.368 176 Q HA -0.171 4.169 4.340 0.000 0.000 0.210 176 Q C 1.435 177.495 176.000 0.099 0.000 0.982 176 Q CA 1.477 57.342 55.803 0.103 0.000 0.884 176 Q CB -0.402 28.388 28.738 0.087 0.000 0.933 176 Q HN 0.041 nan 8.270 nan 0.000 0.460 177 T N -0.090 114.496 114.554 0.054 0.000 3.799 177 T HA -0.225 4.125 4.350 0.000 0.000 0.358 177 T C 0.972 175.709 174.700 0.062 0.000 0.759 177 T CA 0.538 62.669 62.100 0.051 0.000 1.869 177 T CB -1.177 67.767 68.868 0.126 0.000 1.837 177 T HN 0.644 nan 8.240 nan 0.000 0.762 178 S N -1.347 114.381 115.700 0.046 0.000 2.469 178 S HA -0.005 4.465 4.470 0.000 0.000 0.238 178 S C 1.705 176.329 174.600 0.039 0.000 0.998 178 S CA 1.371 59.599 58.200 0.047 0.000 0.957 178 S CB 0.169 63.394 63.200 0.041 0.000 0.764 178 S HN 0.633 nan 8.310 nan 0.000 0.514 179 S N 0.258 115.974 115.700 0.027 0.000 2.784 179 S HA 0.276 4.746 4.470 0.000 0.000 0.266 179 S C -0.168 174.447 174.600 0.024 0.000 1.079 179 S CA -0.611 57.604 58.200 0.025 0.000 0.989 179 S CB -0.149 63.057 63.200 0.010 0.000 0.926 179 S HN 0.388 nan 8.310 nan 0.000 0.497 180 N N 3.704 122.404 118.700 -0.000 0.000 2.492 180 N HA 0.240 4.980 4.740 0.000 0.000 0.260 180 N C -2.903 172.648 175.510 0.067 0.000 1.215 180 N CA -0.983 52.065 53.050 -0.003 0.000 0.923 180 N CB -0.047 38.396 38.487 -0.073 0.000 1.092 180 N HN 0.166 nan 8.380 nan 0.000 0.448 181 P HA 0.149 nan 4.420 nan 0.000 0.276 181 P C -0.752 176.623 177.300 0.125 0.000 1.243 181 P CA 0.033 63.221 63.100 0.146 0.000 0.768 181 P CB 0.634 32.445 31.700 0.184 0.000 0.856 182 S N 2.893 118.655 115.700 0.102 0.000 2.513 182 S HA 0.551 5.021 4.470 0.000 0.000 0.299 182 S C 0.072 174.663 174.600 -0.015 0.000 1.087 182 S CA -0.617 57.593 58.200 0.016 0.000 1.012 182 S CB 0.798 63.979 63.200 -0.031 0.000 1.044 182 S HN 0.278 nan 8.310 nan 0.000 0.485 183 I N 2.625 123.109 120.570 -0.143 0.000 2.353 183 I HA 0.354 4.524 4.170 0.000 0.000 0.293 183 I C -1.156 174.807 176.117 -0.256 0.000 0.992 183 I CA -0.364 60.871 61.300 -0.110 0.000 1.268 183 I CB 0.839 38.724 38.000 -0.192 0.000 1.387 183 I HN 0.511 nan 8.210 nan 0.000 0.478 184 F N 6.590 126.590 119.950 0.083 0.000 2.308 184 F HA 0.259 4.786 4.527 0.000 0.000 0.370 184 F C -0.198 175.680 175.800 0.129 0.000 1.100 184 F CA -0.551 57.512 58.000 0.105 0.000 1.108 184 F CB 0.523 39.565 39.000 0.069 0.000 1.293 184 F HN 0.323 nan 8.300 nan 0.000 0.478 185 Y N 2.824 123.224 120.300 0.167 0.000 2.327 185 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 185 Y C 0.107 176.160 175.900 0.256 0.000 1.035 185 Y CA -0.617 57.577 58.100 0.157 0.000 1.165 185 Y CB 0.857 39.353 38.460 0.061 0.000 1.181 185 Y HN 0.413 nan 8.280 nan 0.000 0.494 186 T N 7.404 121.538 114.554 -0.700 0.000 2.767 186 T HA 0.102 4.452 4.350 0.000 0.000 0.288 186 T C -0.971 173.308 174.700 -0.701 0.000 0.963 186 T CA -0.242 61.589 62.100 -0.449 0.000 1.019 186 T CB -0.094 68.644 68.868 -0.216 0.000 0.923 186 T HN 0.555 nan 8.240 nan 0.000 0.468 187 Y N 2.438 122.609 120.300 -0.215 0.000 2.810 187 Y HA 0.251 4.801 4.550 0.000 0.000 0.332 187 Y C 1.491 177.384 175.900 -0.013 0.000 1.243 187 Y CA 1.821 59.951 58.100 0.050 0.000 1.537 187 Y CB -0.028 38.574 38.460 0.236 0.000 1.265 187 Y HN 0.967 nan 8.280 nan 0.000 0.572 188 G N 2.624 111.165 108.800 -0.433 0.000 2.268 188 G HA2 -0.255 3.705 3.960 0.000 0.000 0.240 188 G HA3 -0.255 3.705 3.960 0.000 0.000 0.240 188 G C 0.369 175.206 174.900 -0.105 0.000 1.010 188 G CA 0.024 44.983 45.100 -0.235 0.000 0.618 188 G HN 1.259 nan 8.290 nan 0.000 0.516 189 A N 0.703 123.452 122.820 -0.119 0.000 2.386 189 A HA 0.798 5.118 4.320 0.000 0.000 0.246 189 A C 1.221 178.864 177.584 0.099 0.000 1.089 189 A CA 1.060 53.072 52.037 -0.042 0.000 0.790 189 A CB 0.112 19.032 19.000 -0.134 0.000 1.042 189 A HN 2.201 nan 8.150 nan 0.000 0.497 190 A N 1.967 124.836 122.820 0.081 0.000 2.565 190 A HA 0.448 4.768 4.320 0.000 0.000 0.237 190 A C -1.972 175.710 177.584 0.162 0.000 1.053 190 A CA -0.657 51.431 52.037 0.084 0.000 0.755 190 A CB -0.924 18.108 19.000 0.054 0.000 0.980 190 A HN 0.648 nan 8.150 nan 0.000 0.506 191 P HA 0.192 nan 4.420 nan 0.000 0.260 191 P C 0.114 177.468 177.300 0.090 0.000 1.172 191 P CA 0.642 63.755 63.100 0.021 0.000 0.760 191 P CB 0.169 31.832 31.700 -0.061 0.000 0.773 192 A N 4.187 127.067 122.820 0.100 0.000 2.531 192 A HA 0.237 4.557 4.320 0.000 0.000 0.236 192 A C 0.555 178.322 177.584 0.305 0.000 1.062 192 A CA 0.384 52.552 52.037 0.219 0.000 0.760 192 A CB -0.355 18.734 19.000 0.148 0.000 0.995 192 A HN 0.638 nan 8.150 nan 0.000 0.501 193 R N 1.037 121.688 120.500 0.251 0.000 2.548 193 R HA 0.638 4.978 4.340 0.000 0.000 0.280 193 R C -1.136 175.285 176.300 0.201 0.000 1.061 193 R CA -0.448 55.784 56.100 0.220 0.000 0.915 193 R CB 1.151 31.516 30.300 0.108 0.000 1.210 193 R HN 0.939 nan 8.270 nan 0.000 0.442 194 I N -0.740 119.962 120.570 0.219 0.000 2.934 194 I HA 0.669 4.839 4.170 0.000 0.000 0.306 194 I C -0.894 175.288 176.117 0.108 0.000 1.110 194 I CA -0.798 60.602 61.300 0.165 0.000 1.019 194 I CB 2.820 40.938 38.000 0.197 0.000 1.227 194 I HN 0.359 nan 8.210 nan 0.000 0.434 195 S N 2.168 117.923 115.700 0.092 0.000 2.503 195 S HA 0.764 5.234 4.470 0.000 0.000 0.301 195 S C -0.590 174.054 174.600 0.073 0.000 1.087 195 S CA -0.619 57.629 58.200 0.079 0.000 1.042 195 S CB 2.040 65.294 63.200 0.091 0.000 1.043 195 S HN 0.461 nan 8.310 nan 0.000 0.489 196 V N 4.641 124.596 119.914 0.067 0.000 2.628 196 V HA 0.509 4.629 4.120 0.000 0.000 0.306 196 V C -2.155 173.988 176.094 0.081 0.000 1.045 196 V CA -1.984 60.342 62.300 0.043 0.000 0.905 196 V CB 1.802 33.617 31.823 -0.013 0.000 0.997 196 V HN 0.641 nan 8.190 nan 0.000 0.436 197 P HA 0.134 nan 4.420 nan 0.000 0.279 197 P C -0.995 176.358 177.300 0.089 0.000 1.282 197 P CA -0.447 62.710 63.100 0.095 0.000 0.788 197 P CB 0.399 32.141 31.700 0.069 0.000 1.139 198 Y N 1.238 121.541 120.300 0.005 0.000 2.674 198 Y HA 0.198 4.748 4.550 0.000 0.000 0.354 198 Y C 0.866 176.717 175.900 -0.081 0.000 1.089 198 Y CA -0.202 57.841 58.100 -0.095 0.000 1.444 198 Y CB -0.438 37.919 38.460 -0.171 0.000 1.187 198 Y HN 0.063 nan 8.280 nan 0.000 0.523 199 V N 3.588 123.151 119.914 -0.585 0.000 3.444 199 V HA 0.471 4.591 4.120 0.000 0.000 0.308 199 V C 1.002 176.857 176.094 -0.399 0.000 1.371 199 V CA 0.113 62.189 62.300 -0.374 0.000 1.141 199 V CB -0.756 31.010 31.823 -0.095 0.000 1.037 199 V HN 0.855 nan 8.190 nan 0.000 0.433 200 G N 0.162 108.380 108.800 -0.969 0.000 2.491 200 G HA2 0.380 4.340 3.960 0.000 0.000 0.242 200 G HA3 0.380 4.340 3.960 0.000 0.000 0.242 200 G C 0.535 175.317 174.900 -0.198 0.000 1.266 200 G CA -0.465 44.373 45.100 -0.438 0.000 0.844 200 G HN 0.375 nan 8.290 nan 0.000 0.571 201 L N 0.794 121.990 121.223 -0.045 0.000 2.376 201 L HA 0.118 4.458 4.340 0.000 0.000 0.219 201 L C 1.819 178.678 176.870 -0.019 0.000 1.133 201 L CA 0.701 55.520 54.840 -0.036 0.000 0.816 201 L CB -0.503 41.531 42.059 -0.042 0.000 0.933 201 L HN 0.580 nan 8.230 nan 0.000 0.449 202 A N -0.272 122.552 122.820 0.006 0.000 2.312 202 A HA 0.379 4.699 4.320 0.000 0.000 0.310 202 A C 0.430 178.034 177.584 0.035 0.000 1.139 202 A CA -0.562 51.477 52.037 0.004 0.000 0.886 202 A CB 0.435 19.437 19.000 0.003 0.000 1.350 202 A HN 0.136 nan 8.150 nan 0.000 0.479 203 N N -0.360 118.300 118.700 -0.067 0.000 2.515 203 N HA 0.352 5.092 4.740 0.000 0.000 0.185 203 N C -0.088 175.239 175.510 -0.305 0.000 1.109 203 N CA 1.094 54.055 53.050 -0.149 0.000 0.903 203 N CB 0.226 38.578 38.487 -0.226 0.000 0.969 203 N HN 0.824 nan 8.380 nan 0.000 0.450 204 A N -0.555 122.148 122.820 -0.196 0.000 2.589 204 A HA 0.444 4.764 4.320 0.000 0.000 0.296 204 A C -1.686 175.960 177.584 0.103 0.000 1.062 204 A CA -0.765 51.152 52.037 -0.200 0.000 0.686 204 A CB 0.502 19.301 19.000 -0.335 0.000 1.282 204 A HN 0.057 nan 8.150 nan 0.000 0.404 205 Y N 1.426 121.898 120.300 0.287 0.000 2.569 205 Y HA 0.261 4.811 4.550 0.000 0.000 0.332 205 Y C 1.021 177.107 175.900 0.309 0.000 1.120 205 Y CA 0.264 58.549 58.100 0.308 0.000 1.416 205 Y CB 0.664 39.309 38.460 0.308 0.000 1.210 205 Y HN 0.479 nan 8.280 nan 0.000 0.528 206 S N 3.962 119.944 115.700 0.471 0.000 2.405 206 S HA 0.077 4.547 4.470 0.000 0.000 0.291 206 S C 0.718 175.532 174.600 0.357 0.000 1.137 206 S CA -0.583 57.857 58.200 0.399 0.000 1.061 206 S CB -0.260 63.156 63.200 0.360 0.000 1.001 206 S HN 0.750 nan 8.310 nan 0.000 0.507 207 H N 1.595 120.823 119.070 0.264 0.000 2.524 207 H HA 0.097 4.653 4.556 0.000 0.000 0.282 207 H C -0.526 174.581 175.328 -0.368 0.000 1.016 207 H CA 0.535 56.632 56.048 0.082 0.000 1.270 207 H CB 0.183 30.046 29.762 0.168 0.000 1.394 207 H HN 0.426 nan 8.280 nan 0.000 0.568 208 F N -0.271 119.792 119.950 0.189 0.000 2.561 208 F HA 0.219 4.746 4.527 0.000 0.000 0.313 208 F C -0.958 174.922 175.800 0.132 0.000 1.126 208 F CA -1.222 56.847 58.000 0.114 0.000 0.918 208 F CB 1.597 40.629 39.000 0.053 0.000 1.199 208 F HN -0.106 nan 8.300 nan 0.000 0.444 209 Y N 2.924 123.262 120.300 0.063 0.000 2.488 209 Y HA 0.328 4.878 4.550 0.000 0.000 0.330 209 Y C -0.464 175.354 175.900 -0.137 0.000 1.013 209 Y CA -1.451 56.641 58.100 -0.014 0.000 1.304 209 Y CB 0.657 39.079 38.460 -0.063 0.000 1.098 209 Y HN 0.567 nan 8.280 nan 0.000 0.498 210 D N 3.994 124.199 120.400 -0.325 0.000 2.541 210 D HA 0.438 5.078 4.640 0.000 0.000 0.231 210 D C 0.206 176.153 176.300 -0.588 0.000 1.163 210 D CA 1.135 54.928 54.000 -0.345 0.000 1.077 210 D CB -0.308 40.451 40.800 -0.069 0.000 1.110 210 D HN 0.863 nan 8.370 nan 0.000 0.499 211 G N 0.465 108.657 108.800 -1.013 0.000 2.428 211 G HA2 0.474 4.434 3.960 0.000 0.000 0.305 211 G HA3 0.474 4.434 3.960 0.000 0.000 0.305 211 G C -1.560 172.910 174.900 -0.717 0.000 1.260 211 G CA -0.806 43.788 45.100 -0.844 0.000 0.853 211 G HN 0.147 nan 8.290 nan 0.000 0.480 212 F N -0.689 119.283 119.950 0.037 0.000 2.613 212 F HA 0.672 5.199 4.527 0.000 0.000 0.314 212 F C 1.104 177.055 175.800 0.252 0.000 1.075 212 F CA -0.101 58.014 58.000 0.191 0.000 0.945 212 F CB 2.416 41.489 39.000 0.122 0.000 1.310 212 F HN 0.670 nan 8.300 nan 0.000 0.467 213 A N 0.977 124.008 122.820 0.352 0.000 2.169 213 A HA 0.229 4.549 4.320 0.000 0.000 0.212 213 A C 0.243 177.918 177.584 0.153 0.000 1.153 213 A CA 0.742 52.891 52.037 0.187 0.000 0.756 213 A CB -0.315 18.735 19.000 0.083 0.000 0.813 213 A HN 0.647 nan 8.150 nan 0.000 0.471 214 K N -1.064 119.441 120.400 0.175 0.000 2.502 214 K HA 0.597 4.917 4.320 0.000 0.000 0.257 214 K C -1.661 174.956 176.600 0.028 0.000 0.938 214 K CA -0.698 55.639 56.287 0.084 0.000 0.819 214 K CB 2.777 35.303 32.500 0.043 0.000 1.333 214 K HN -0.114 nan 8.250 nan 0.000 0.434 215 V N 2.937 122.849 119.914 -0.003 0.000 2.398 215 V HA 0.330 4.450 4.120 0.000 0.000 0.286 215 V C -2.247 173.809 176.094 -0.064 0.000 1.026 215 V CA -1.973 60.293 62.300 -0.056 0.000 0.868 215 V CB 1.249 33.060 31.823 -0.019 0.000 0.982 215 V HN 0.660 nan 8.190 nan 0.000 0.443 216 P HA 0.322 nan 4.420 nan 0.000 0.271 216 P C -0.888 176.381 177.300 -0.052 0.000 1.226 216 P CA 0.036 63.092 63.100 -0.074 0.000 0.765 216 P CB 0.531 32.175 31.700 -0.093 0.000 0.835 217 L N 3.338 124.541 121.223 -0.034 0.000 2.331 217 L HA 0.348 4.688 4.340 0.000 0.000 0.275 217 L C 1.692 178.549 176.870 -0.022 0.000 1.022 217 L CA -0.890 53.935 54.840 -0.025 0.000 0.812 217 L CB 1.430 43.479 42.059 -0.017 0.000 1.257 217 L HN 0.282 nan 8.230 nan 0.000 0.435 218 K N 0.064 120.453 120.400 -0.019 0.000 2.173 218 K HA -0.171 4.149 4.320 0.000 0.000 0.207 218 K C 1.557 178.149 176.600 -0.013 0.000 1.046 218 K CA 2.008 58.285 56.287 -0.016 0.000 0.929 218 K CB -0.214 32.279 32.500 -0.013 0.000 0.720 218 K HN 0.833 nan 8.250 nan 0.000 0.453 219 T N -0.761 113.786 114.554 -0.011 0.000 3.194 219 T HA 0.008 4.358 4.350 0.000 0.000 0.251 219 T C 0.086 174.780 174.700 -0.010 0.000 1.132 219 T CA -0.210 61.884 62.100 -0.009 0.000 1.028 219 T CB -0.175 68.689 68.868 -0.008 0.000 0.976 219 T HN -0.085 nan 8.240 nan 0.000 0.535 220 D N 1.173 121.566 120.400 -0.012 0.000 2.341 220 D HA 0.570 5.210 4.640 0.000 0.000 0.245 220 D C 1.216 177.510 176.300 -0.010 0.000 1.106 220 D CA -0.028 53.965 54.000 -0.012 0.000 0.905 220 D CB 1.424 42.215 40.800 -0.015 0.000 1.202 220 D HN 0.249 nan 8.370 nan 0.000 0.426 221 A N 3.544 126.359 122.820 -0.008 0.000 1.819 221 A HA -0.088 4.232 4.320 0.000 0.000 0.215 221 A C 0.894 178.474 177.584 -0.007 0.000 1.226 221 A CA 0.760 52.793 52.037 -0.007 0.000 0.608 221 A CB -0.582 18.415 19.000 -0.006 0.000 0.877 221 A HN 0.724 nan 8.150 nan 0.000 0.452 222 N N 0.838 119.534 118.700 -0.007 0.000 2.408 222 N HA 0.197 4.937 4.740 0.000 0.000 0.260 222 N C -1.001 174.503 175.510 -0.010 0.000 1.242 222 N CA 0.246 53.292 53.050 -0.007 0.000 0.959 222 N CB 0.368 38.852 38.487 -0.005 0.000 1.201 222 N HN 0.435 nan 8.380 nan 0.000 0.511 223 D N -1.487 118.907 120.400 -0.011 0.000 2.325 223 D HA -0.034 4.606 4.640 0.000 0.000 0.225 223 D C 0.831 177.123 176.300 -0.015 0.000 1.096 223 D CA 0.342 54.332 54.000 -0.016 0.000 0.844 223 D CB -0.124 40.665 40.800 -0.019 0.000 0.925 223 D HN 0.556 nan 8.370 nan 0.000 0.513 224 Q N 0.288 120.083 119.800 -0.009 0.000 2.187 224 Q HA 0.048 4.388 4.340 0.000 0.000 0.199 224 Q C 2.034 178.031 176.000 -0.005 0.000 0.957 224 Q CA 0.695 56.496 55.803 -0.004 0.000 0.857 224 Q CB -0.077 28.660 28.738 -0.001 0.000 0.929 224 Q HN 0.385 nan 8.270 nan 0.000 0.453 225 I N 0.604 121.170 120.570 -0.007 0.000 2.194 225 I HA -0.210 3.960 4.170 0.000 0.000 0.246 225 I C 1.977 178.089 176.117 -0.009 0.000 1.093 225 I CA 1.395 62.691 61.300 -0.007 0.000 1.355 225 I CB -0.532 37.463 38.000 -0.009 0.000 1.046 225 I HN 0.224 nan 8.210 nan 0.000 0.413 226 G N -0.309 108.481 108.800 -0.018 0.000 3.284 226 G HA2 -0.013 3.947 3.960 0.000 0.000 0.236 226 G HA3 -0.013 3.947 3.960 0.000 0.000 0.236 226 G C -0.124 174.755 174.900 -0.036 0.000 1.158 226 G CA -0.157 44.926 45.100 -0.028 0.000 0.774 226 G HN 0.159 nan 8.290 nan 0.000 0.545 227 D N 0.709 121.100 120.400 -0.016 0.000 2.264 227 D HA 0.562 5.202 4.640 0.000 0.000 0.250 227 D C -0.156 176.175 176.300 0.051 0.000 1.113 227 D CA 0.139 54.139 54.000 -0.001 0.000 0.871 227 D CB 1.345 42.149 40.800 0.007 0.000 1.167 227 D HN 0.002 nan 8.370 nan 0.000 0.447 228 S N 1.653 117.422 115.700 0.115 0.000 2.632 228 S HA 0.503 4.973 4.470 0.000 0.000 0.289 228 S C -0.390 174.386 174.600 0.294 0.000 1.115 228 S CA -0.830 57.497 58.200 0.212 0.000 0.889 228 S CB 1.080 64.478 63.200 0.330 0.000 1.116 228 S HN 0.356 nan 8.310 nan 0.000 0.486 229 L N 2.437 123.785 121.223 0.209 0.000 2.367 229 L HA 0.300 4.640 4.340 0.000 0.000 0.275 229 L C -0.284 176.679 176.870 0.156 0.000 1.129 229 L CA -0.513 54.435 54.840 0.179 0.000 0.839 229 L CB 0.089 42.190 42.059 0.070 0.000 1.133 229 L HN 0.698 nan 8.230 nan 0.000 0.453 230 Y N 3.438 123.748 120.300 0.016 0.000 2.620 230 Y HA -0.126 4.425 4.550 0.000 0.000 0.330 230 Y C 1.343 177.093 175.900 -0.251 0.000 1.186 230 Y CA 0.917 58.793 58.100 -0.373 0.000 1.467 230 Y CB 0.592 38.915 38.460 -0.228 0.000 1.262 230 Y HN 0.807 nan 8.280 nan 0.000 0.550 231 S N 1.048 116.038 115.700 -1.183 0.000 2.929 231 S HA -0.251 4.219 4.470 0.000 0.000 0.271 231 S C -0.021 174.484 174.600 -0.159 0.000 1.295 231 S CA 0.828 58.619 58.200 -0.682 0.000 1.277 231 S CB -1.716 61.124 63.200 -0.600 0.000 1.557 231 S HN 1.165 nan 8.310 nan 0.000 0.666 232 A N 0.484 123.234 122.820 -0.117 0.000 2.301 232 A HA 0.788 5.108 4.320 0.000 0.000 0.298 232 A C 0.772 178.310 177.584 -0.076 0.000 1.185 232 A CA -0.358 51.632 52.037 -0.077 0.000 0.830 232 A CB 0.514 19.473 19.000 -0.068 0.000 1.112 232 A HN 0.380 nan 8.150 nan 0.000 0.508 233 M N 0.970 120.439 119.600 -0.219 0.000 2.018 233 M HA 0.119 4.599 4.480 0.000 0.000 0.190 233 M C 1.234 177.397 176.300 -0.229 0.000 1.341 233 M CA 0.928 56.018 55.300 -0.350 0.000 1.140 233 M CB -0.493 31.809 32.600 -0.498 0.000 0.956 233 M HN 0.806 nan 8.290 nan 0.000 0.429 234 T N -0.901 113.502 114.554 -0.252 0.000 2.913 234 T HA 0.301 4.651 4.350 0.000 0.000 0.287 234 T C 1.036 175.624 174.700 -0.186 0.000 1.008 234 T CA -0.974 61.004 62.100 -0.204 0.000 1.067 234 T CB 1.343 70.068 68.868 -0.239 0.000 0.996 234 T HN 0.108 nan 8.240 nan 0.000 0.513 235 V N 1.297 121.127 119.914 -0.140 0.000 2.237 235 V HA -0.134 3.986 4.120 0.000 0.000 0.245 235 V C 2.205 178.208 176.094 -0.152 0.000 1.046 235 V CA 1.950 64.176 62.300 -0.122 0.000 1.007 235 V CB -0.547 31.223 31.823 -0.087 0.000 0.638 235 V HN 0.897 nan 8.190 nan 0.000 0.445 236 D N -1.904 118.399 120.400 -0.161 0.000 2.333 236 D HA -0.031 4.609 4.640 0.000 0.000 0.208 236 D C 1.396 177.545 176.300 -0.251 0.000 0.984 236 D CA 0.601 54.497 54.000 -0.173 0.000 0.873 236 D CB -0.028 40.691 40.800 -0.136 0.000 0.935 236 D HN 0.387 nan 8.370 nan 0.000 0.521 237 D N -0.386 119.801 120.400 -0.354 0.000 4.553 237 D HA -0.288 4.353 4.640 0.000 0.000 0.265 237 D C 0.750 176.536 176.300 -0.857 0.000 0.755 237 D CA 1.876 55.473 54.000 -0.672 0.000 1.832 237 D CB -0.906 39.432 40.800 -0.770 0.000 1.065 237 D HN 0.308 nan 8.370 nan 0.000 0.415 238 F N 0.490 120.381 119.950 -0.099 0.000 2.746 238 F HA 0.464 4.991 4.527 0.000 0.000 0.320 238 F C 1.411 177.243 175.800 0.053 0.000 1.097 238 F CA 0.892 58.870 58.000 -0.037 0.000 1.195 238 F CB 1.366 40.313 39.000 -0.087 0.000 1.056 238 F HN 0.446 nan 8.300 nan 0.000 0.562 239 G N 0.765 109.616 108.800 0.085 0.000 2.610 239 G HA2 0.126 4.086 3.960 0.000 0.000 0.304 239 G HA3 0.126 4.086 3.960 0.000 0.000 0.304 239 G C -1.128 173.803 174.900 0.051 0.000 1.309 239 G CA -0.703 44.428 45.100 0.051 0.000 0.906 239 G HN 0.684 nan 8.290 nan 0.000 0.521 240 V N -2.438 117.500 119.914 0.039 0.000 3.001 240 V HA 0.879 4.999 4.120 0.000 0.000 0.314 240 V C 0.295 176.518 176.094 0.216 0.000 1.099 240 V CA -1.324 61.017 62.300 0.069 0.000 0.989 240 V CB 1.936 33.775 31.823 0.027 0.000 1.040 240 V HN 1.041 nan 8.190 nan 0.000 0.434 241 L N 3.224 124.630 121.223 0.305 0.000 2.272 241 L HA 0.775 5.115 4.340 0.000 0.000 0.289 241 L C 0.505 177.556 176.870 0.301 0.000 1.032 241 L CA -0.528 54.526 54.840 0.356 0.000 0.810 241 L CB 1.469 43.814 42.059 0.477 0.000 1.205 241 L HN 0.970 nan 8.230 nan 0.000 0.422 242 A N 4.622 127.581 122.820 0.232 0.000 2.260 242 A HA 0.676 4.997 4.320 0.000 0.000 0.308 242 A C -0.419 177.440 177.584 0.459 0.000 1.254 242 A CA -0.410 51.811 52.037 0.307 0.000 0.874 242 A CB 0.874 19.902 19.000 0.046 0.000 1.153 242 A HN 0.437 nan 8.150 nan 0.000 0.527 243 V N 3.944 124.154 119.914 0.493 0.000 2.495 243 V HA 0.748 4.868 4.120 0.000 0.000 0.298 243 V C 0.139 176.447 176.094 0.357 0.000 1.031 243 V CA -0.597 61.926 62.300 0.373 0.000 0.871 243 V CB 1.371 33.345 31.823 0.252 0.000 0.988 243 V HN 1.128 nan 8.190 nan 0.000 0.432 244 R N 2.502 123.084 120.500 0.137 0.000 2.774 244 R HA 0.824 5.164 4.340 0.000 0.000 0.272 244 R C -1.973 174.311 176.300 -0.028 0.000 1.000 244 R CA -0.894 55.201 56.100 -0.008 0.000 0.906 244 R CB 1.999 32.039 30.300 -0.433 0.000 1.227 244 R HN 0.285 nan 8.270 nan 0.000 0.468 245 V N 2.858 122.719 119.914 -0.088 0.000 2.385 245 V HA 0.069 4.189 4.120 0.000 0.000 0.269 245 V C 1.274 177.301 176.094 -0.112 0.000 1.043 245 V CA -0.411 61.738 62.300 -0.252 0.000 0.906 245 V CB 1.406 33.016 31.823 -0.355 0.000 0.995 245 V HN 0.746 nan 8.190 nan 0.000 0.467 246 V N 4.359 124.247 119.914 -0.044 0.000 2.594 246 V HA -0.143 3.977 4.120 0.000 0.000 0.253 246 V C 1.101 177.278 176.094 0.139 0.000 1.069 246 V CA 0.994 63.364 62.300 0.116 0.000 1.082 246 V CB -0.811 31.104 31.823 0.153 0.000 0.680 246 V HN 0.944 nan 8.190 nan 0.000 0.469 247 N N 1.281 119.966 118.700 -0.026 0.000 2.412 247 N HA 0.043 4.783 4.740 0.000 0.000 0.254 247 N C -0.346 175.112 175.510 -0.088 0.000 1.232 247 N CA 0.216 53.233 53.050 -0.055 0.000 0.880 247 N CB -0.002 38.408 38.487 -0.129 0.000 1.076 247 N HN 0.251 nan 8.380 nan 0.000 0.458 248 D N 0.440 120.825 120.400 -0.025 0.000 2.399 248 D HA -0.008 4.632 4.640 0.000 0.000 0.241 248 D C 0.182 176.357 176.300 -0.208 0.000 1.133 248 D CA -0.055 53.896 54.000 -0.081 0.000 0.890 248 D CB 0.201 40.968 40.800 -0.055 0.000 1.201 248 D HN 0.582 nan 8.370 nan 0.000 0.432 249 H N -0.105 118.851 119.070 -0.191 0.000 2.928 249 H HA 0.141 4.697 4.556 0.000 0.000 0.338 249 H C -0.053 175.222 175.328 -0.089 0.000 1.047 249 H CA -0.275 55.673 56.048 -0.166 0.000 1.435 249 H CB 0.130 29.784 29.762 -0.180 0.000 1.428 249 H HN 0.106 nan 8.280 nan 0.000 0.590 250 N N 4.063 122.750 118.700 -0.022 0.000 2.317 250 N HA 0.065 4.805 4.740 0.000 0.000 0.245 250 N C -1.382 174.199 175.510 0.119 0.000 1.294 250 N CA -1.307 51.742 53.050 -0.001 0.000 0.924 250 N CB 0.317 38.817 38.487 0.023 0.000 1.186 250 N HN 0.556 nan 8.380 nan 0.000 0.495 251 P HA -0.091 nan 4.420 nan 0.000 0.216 251 P C 0.287 177.610 177.300 0.039 0.000 1.153 251 P CA 1.226 64.362 63.100 0.061 0.000 0.848 251 P CB -0.137 31.564 31.700 0.001 0.000 0.787 252 T N 0.228 114.797 114.554 0.025 0.000 2.869 252 T HA 0.173 4.523 4.350 0.000 0.000 0.295 252 T C -0.029 174.725 174.700 0.090 0.000 0.987 252 T CA -0.718 61.406 62.100 0.040 0.000 1.109 252 T CB 0.077 68.950 68.868 0.008 0.000 0.932 252 T HN -0.118 nan 8.240 nan 0.000 0.518 253 K N 4.007 124.455 120.400 0.081 0.000 2.298 253 K HA 0.431 4.751 4.320 0.000 0.000 0.280 253 K C -1.193 175.472 176.600 0.107 0.000 1.032 253 K CA -0.598 55.728 56.287 0.065 0.000 0.958 253 K CB 0.602 33.118 32.500 0.026 0.000 0.978 253 K HN 0.423 nan 8.250 nan 0.000 0.472 254 V N 3.917 123.847 119.914 0.027 0.000 2.409 254 V HA 0.197 4.317 4.120 0.000 0.000 0.291 254 V C -0.425 175.635 176.094 -0.056 0.000 1.020 254 V CA -0.756 61.516 62.300 -0.047 0.000 0.848 254 V CB 1.821 33.562 31.823 -0.138 0.000 0.990 254 V HN 0.870 nan 8.190 nan 0.000 0.430 255 T N 3.918 118.443 114.554 -0.047 0.000 2.799 255 T HA 0.529 4.879 4.350 0.000 0.000 0.286 255 T C -0.024 174.672 174.700 -0.006 0.000 0.973 255 T CA -0.253 61.835 62.100 -0.019 0.000 1.035 255 T CB 1.122 69.986 68.868 -0.006 0.000 0.932 255 T HN 0.672 nan 8.240 nan 0.000 0.469 256 S N 2.762 118.490 115.700 0.047 0.000 2.542 256 S HA 0.582 5.052 4.470 0.000 0.000 0.293 256 S C -0.646 173.993 174.600 0.065 0.000 1.089 256 S CA -1.059 57.202 58.200 0.102 0.000 0.961 256 S CB 1.744 65.127 63.200 0.305 0.000 1.062 256 S HN 0.513 nan 8.310 nan 0.000 0.483 257 K N 1.515 121.931 120.400 0.027 0.000 2.426 257 K HA 0.558 4.879 4.320 0.000 0.000 0.254 257 K C -1.499 175.059 176.600 -0.069 0.000 0.936 257 K CA -0.631 55.645 56.287 -0.018 0.000 0.801 257 K CB 2.057 34.542 32.500 -0.024 0.000 1.139 257 K HN 0.344 nan 8.250 nan 0.000 0.424 258 V N 3.942 123.804 119.914 -0.086 0.000 2.333 258 V HA 0.313 4.433 4.120 0.000 0.000 0.274 258 V C -0.068 175.942 176.094 -0.139 0.000 1.028 258 V CA -0.703 61.528 62.300 -0.116 0.000 0.851 258 V CB 0.853 32.630 31.823 -0.077 0.000 1.000 258 V HN 0.602 nan 8.190 nan 0.000 0.456 259 R N 4.795 125.216 120.500 -0.131 0.000 2.202 259 R HA 0.540 4.880 4.340 0.000 0.000 0.334 259 R C -0.574 175.547 176.300 -0.298 0.000 1.036 259 R CA -0.204 55.764 56.100 -0.221 0.000 0.878 259 R CB 0.868 31.110 30.300 -0.098 0.000 1.067 259 R HN 0.641 nan 8.270 nan 0.000 0.457 260 I N 4.478 124.745 120.570 -0.505 0.000 2.325 260 I HA 0.165 4.335 4.170 0.000 0.000 0.291 260 I C -0.603 175.087 176.117 -0.711 0.000 1.019 260 I CA -0.542 60.419 61.300 -0.566 0.000 1.302 260 I CB 0.610 38.256 38.000 -0.589 0.000 1.401 260 I HN 0.426 nan 8.210 nan 0.000 0.485 261 Y N 6.824 126.909 120.300 -0.359 0.000 2.342 261 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 261 Y C 0.351 176.099 175.900 -0.252 0.000 0.965 261 Y CA -0.877 57.069 58.100 -0.256 0.000 1.159 261 Y CB 1.435 39.768 38.460 -0.211 0.000 1.157 261 Y HN 0.509 nan 8.280 nan 0.000 0.486 262 M N 2.989 122.528 119.600 -0.102 0.000 2.436 262 M HA 0.640 5.120 4.480 0.000 0.000 0.331 262 M C -1.389 174.859 176.300 -0.087 0.000 1.135 262 M CA -0.742 54.499 55.300 -0.098 0.000 0.987 262 M CB 2.302 34.855 32.600 -0.078 0.000 1.687 262 M HN 0.525 nan 8.290 nan 0.000 0.445 263 K N 3.800 124.138 120.400 -0.104 0.000 2.463 263 K HA 0.595 4.915 4.320 0.000 0.000 0.255 263 K C -2.822 173.662 176.600 -0.193 0.000 0.942 263 K CA -1.786 54.424 56.287 -0.128 0.000 0.814 263 K CB 2.028 34.472 32.500 -0.094 0.000 1.122 263 K HN 0.398 nan 8.250 nan 0.000 0.425 264 P HA 0.071 nan 4.420 nan 0.000 0.276 264 P C -1.494 175.636 177.300 -0.283 0.000 1.264 264 P CA -0.094 62.659 63.100 -0.579 0.000 0.769 264 P CB 0.386 31.328 31.700 -1.263 0.000 0.840 265 K N 1.782 122.088 120.400 -0.156 0.000 2.267 265 K HA 0.477 4.797 4.320 0.000 0.000 0.246 265 K C -0.550 175.939 176.600 -0.185 0.000 0.954 265 K CA -0.996 55.137 56.287 -0.257 0.000 0.824 265 K CB 0.694 32.909 32.500 -0.475 0.000 1.167 265 K HN 0.387 nan 8.250 nan 0.000 0.431 266 H N -1.527 117.586 119.070 0.072 0.000 2.756 266 H HA -0.120 4.436 4.556 0.000 0.000 0.315 266 H C -0.739 174.639 175.328 0.083 0.000 1.210 266 H CA 0.141 56.231 56.048 0.069 0.000 1.150 266 H CB -1.906 27.901 29.762 0.073 0.000 1.463 266 H HN 0.313 nan 8.280 nan 0.000 0.427 267 V N 0.764 120.750 119.914 0.121 0.000 2.686 267 V HA 0.318 4.438 4.120 0.000 0.000 0.295 267 V C 0.972 177.053 176.094 -0.022 0.000 1.055 267 V CA 0.028 62.376 62.300 0.080 0.000 1.050 267 V CB 1.525 33.330 31.823 -0.029 0.000 0.984 267 V HN 0.395 nan 8.190 nan 0.000 0.482 268 R N 2.492 122.940 120.500 -0.087 0.000 2.621 268 R HA 0.764 5.104 4.340 0.000 0.000 0.284 268 R C -1.366 174.614 176.300 -0.533 0.000 0.998 268 R CA -0.649 55.224 56.100 -0.378 0.000 0.895 268 R CB 2.418 32.439 30.300 -0.465 0.000 1.195 268 R HN 0.686 nan 8.270 nan 0.000 0.450 269 V N -1.306 118.149 119.914 -0.765 0.000 2.876 269 V HA 0.720 4.840 4.120 0.000 0.000 0.312 269 V C -0.940 174.793 176.094 -0.601 0.000 1.085 269 V CA -0.933 61.021 62.300 -0.577 0.000 0.945 269 V CB 2.406 33.716 31.823 -0.856 0.000 1.017 269 V HN 0.674 nan 8.190 nan 0.000 0.428 270 W N 0.314 121.666 121.300 0.087 0.000 2.864 270 W HA 0.567 5.227 4.660 0.000 0.000 0.343 270 W C -0.554 176.150 176.519 0.309 0.000 1.109 270 W CA -0.766 56.697 57.345 0.198 0.000 1.192 270 W CB 1.880 31.480 29.460 0.234 0.000 1.426 270 W HN 1.130 nan 8.180 nan 0.000 0.529 271 C N 2.659 122.251 119.300 0.487 0.000 2.091 271 C HA -0.171 4.289 4.460 0.000 0.000 0.237 271 C C -1.948 173.209 174.990 0.278 0.000 0.957 271 C CA -1.211 58.007 59.018 0.334 0.000 2.999 271 C CB -2.372 25.544 27.740 0.293 0.000 1.741 271 C HN 0.131 nan 8.230 nan 0.000 0.308 272 P HA 0.408 nan 4.420 nan 0.000 0.271 272 P C 0.086 177.361 177.300 -0.041 0.000 1.218 272 P CA 0.587 63.732 63.100 0.074 0.000 0.780 272 P CB 0.597 32.323 31.700 0.043 0.000 0.901 273 R N 2.303 122.716 120.500 -0.145 0.000 2.807 273 R HA 0.517 4.857 4.340 0.000 0.000 0.276 273 R C -2.410 173.807 176.300 -0.138 0.000 0.979 273 R CA -2.188 53.826 56.100 -0.144 0.000 0.928 273 R CB 1.051 31.241 30.300 -0.183 0.000 1.191 273 R HN 0.334 nan 8.270 nan 0.000 0.471 274 P HA 0.065 nan 4.420 nan 0.000 0.265 274 P C -2.376 174.893 177.300 -0.052 0.000 1.193 274 P CA -0.978 62.077 63.100 -0.076 0.000 0.765 274 P CB -0.266 31.400 31.700 -0.058 0.000 0.823 275 P HA 0.126 nan 4.420 nan 0.000 0.269 275 P C -0.005 177.293 177.300 -0.002 0.000 1.209 275 P CA -0.232 62.863 63.100 -0.009 0.000 0.776 275 P CB 0.401 32.092 31.700 -0.015 0.000 0.876 276 R N 2.257 122.765 120.500 0.014 0.000 2.480 276 R HA 0.202 4.542 4.340 0.000 0.000 0.303 276 R C 0.893 177.135 176.300 -0.096 0.000 0.985 276 R CA 0.729 56.788 56.100 -0.067 0.000 1.051 276 R CB -0.600 29.565 30.300 -0.226 0.000 0.935 276 R HN 0.566 nan 8.270 nan 0.000 0.410 277 A N 4.255 127.024 122.820 -0.085 0.000 2.140 277 A HA 0.209 4.529 4.320 0.000 0.000 0.209 277 A C 0.084 177.614 177.584 -0.089 0.000 1.181 277 A CA 0.582 52.573 52.037 -0.077 0.000 0.824 277 A CB 0.181 19.143 19.000 -0.063 0.000 0.879 277 A HN 0.547 nan 8.150 nan 0.000 0.480 278 V N -3.744 116.106 119.914 -0.107 0.000 3.001 278 V HA 0.653 4.773 4.120 0.000 0.000 0.314 278 V C -3.221 172.809 176.094 -0.108 0.000 1.099 278 V CA -2.987 59.259 62.300 -0.089 0.000 0.989 278 V CB 1.441 33.214 31.823 -0.083 0.000 1.040 278 V HN 0.049 nan 8.190 nan 0.000 0.434 279 P HA 0.167 nan 4.420 nan 0.000 0.265 279 P C -0.931 176.408 177.300 0.065 0.000 1.193 279 P CA 0.279 63.373 63.100 -0.011 0.000 0.765 279 P CB -0.118 31.617 31.700 0.058 0.000 0.823 280 Y N 1.588 121.978 120.300 0.150 0.000 2.712 280 Y HA -0.014 4.536 4.550 0.000 0.000 0.333 280 Y C 0.698 176.742 175.900 0.241 0.000 1.225 280 Y CA 0.901 59.106 58.100 0.174 0.000 1.499 280 Y CB -0.067 38.468 38.460 0.125 0.000 1.288 280 Y HN 0.359 nan 8.280 nan 0.000 0.575 281 Y N 3.060 123.516 120.300 0.260 0.000 2.748 281 Y HA 0.517 5.067 4.550 0.000 0.000 0.359 281 Y C 0.407 176.376 175.900 0.116 0.000 1.030 281 Y CA -0.219 57.974 58.100 0.155 0.000 1.169 281 Y CB 0.284 38.818 38.460 0.123 0.000 1.127 281 Y HN 0.847 nan 8.280 nan 0.000 0.644 282 G N 4.847 113.583 108.800 -0.107 0.000 2.642 282 G HA2 -0.256 3.704 3.960 0.000 0.000 0.231 282 G HA3 -0.256 3.704 3.960 0.000 0.000 0.231 282 G C -1.871 172.975 174.900 -0.091 0.000 1.338 282 G CA -0.371 44.630 45.100 -0.164 0.000 0.883 282 G HN 0.352 nan 8.290 nan 0.000 0.570 283 P HA 0.183 nan 4.420 nan 0.000 0.225 283 P C 1.327 178.577 177.300 -0.084 0.000 1.156 283 P CA 1.919 64.943 63.100 -0.126 0.000 0.787 283 P CB -0.160 31.455 31.700 -0.142 0.000 0.802 284 G N 0.025 108.811 108.800 -0.024 0.000 2.537 284 G HA2 0.320 4.280 3.960 0.000 0.000 0.297 284 G HA3 0.320 4.280 3.960 0.000 0.000 0.297 284 G C 0.778 175.762 174.900 0.140 0.000 1.310 284 G CA -0.136 44.986 45.100 0.036 0.000 1.027 284 G HN 0.010 nan 8.290 nan 0.000 0.505 285 V N -1.778 118.254 119.914 0.196 0.000 3.541 285 V HA 0.097 4.217 4.120 0.000 0.000 0.272 285 V C -0.007 176.201 176.094 0.190 0.000 1.215 285 V CA -0.087 62.373 62.300 0.267 0.000 1.176 285 V CB -1.318 30.689 31.823 0.307 0.000 0.854 285 V HN 0.367 nan 8.190 nan 0.000 0.496 286 D N 1.958 122.443 120.400 0.141 0.000 2.414 286 D HA 0.262 4.903 4.640 0.000 0.000 0.242 286 D C -0.412 175.988 176.300 0.167 0.000 1.129 286 D CA 0.481 54.505 54.000 0.039 0.000 0.885 286 D CB 0.790 41.687 40.800 0.161 0.000 1.198 286 D HN 0.656 nan 8.370 nan 0.000 0.437 287 Y N -1.022 119.380 120.300 0.169 0.000 2.524 287 Y HA 0.570 5.120 4.550 0.000 0.000 0.344 287 Y C 0.785 176.646 175.900 -0.065 0.000 1.012 287 Y CA -1.240 56.908 58.100 0.079 0.000 1.068 287 Y CB 1.600 40.080 38.460 0.034 0.000 1.249 287 Y HN 0.322 nan 8.280 nan 0.000 0.468 288 R N 0.624 121.133 120.500 0.015 0.000 3.007 288 R HA 0.363 4.703 4.340 0.000 0.000 0.162 288 R C -0.613 175.639 176.300 -0.081 0.000 1.083 288 R CA 0.022 55.996 56.100 -0.209 0.000 1.093 288 R CB 0.559 30.398 30.300 -0.768 0.000 1.305 288 R HN 0.791 nan 8.270 nan 0.000 0.511 289 N N 0.380 119.031 118.700 -0.081 0.000 2.509 289 N HA 0.259 4.999 4.740 0.000 0.000 0.280 289 N C -1.443 174.052 175.510 -0.024 0.000 1.306 289 N CA -0.454 52.570 53.050 -0.043 0.000 0.782 289 N CB 1.892 40.350 38.487 -0.049 0.000 1.493 289 N HN 0.300 nan 8.380 nan 0.000 0.498 290 N N 0.945 119.627 118.700 -0.030 0.000 2.806 290 N HA -0.139 4.601 4.740 0.000 0.000 0.248 290 N C -0.042 175.437 175.510 -0.053 0.000 1.081 290 N CA 0.237 53.268 53.050 -0.031 0.000 0.680 290 N CB -1.359 37.118 38.487 -0.017 0.000 0.941 290 N HN 0.510 nan 8.380 nan 0.000 0.554 291 L N 0.115 121.293 121.223 -0.075 0.000 2.682 291 L HA 0.034 4.374 4.340 0.000 0.000 0.240 291 L C 0.765 177.572 176.870 -0.106 0.000 1.178 291 L CA 0.398 55.163 54.840 -0.125 0.000 0.970 291 L CB -0.308 41.647 42.059 -0.173 0.000 1.179 291 L HN 0.154 nan 8.230 nan 0.000 0.435 292 D N -1.536 118.820 120.400 -0.073 0.000 3.010 292 D HA 0.162 4.802 4.640 0.000 0.000 0.347 292 D C -1.509 174.762 176.300 -0.050 0.000 1.340 292 D CA -1.452 52.512 54.000 -0.060 0.000 0.858 292 D CB 0.400 41.172 40.800 -0.047 0.000 1.111 292 D HN 0.030 nan 8.370 nan 0.000 0.482 293 P HA -0.044 nan 4.420 nan 0.000 0.219 293 P C 0.302 177.581 177.300 -0.035 0.000 1.146 293 P CA 0.477 63.551 63.100 -0.044 0.000 0.808 293 P CB 0.358 32.028 31.700 -0.050 0.000 0.779 294 L N -0.094 121.107 121.223 -0.036 0.000 2.276 294 L HA 0.169 4.509 4.340 0.000 0.000 0.286 294 L C 0.806 177.661 176.870 -0.026 0.000 1.061 294 L CA -0.287 54.535 54.840 -0.030 0.000 0.807 294 L CB 0.979 43.019 42.059 -0.032 0.000 1.177 294 L HN -0.214 nan 8.230 nan 0.000 0.429 295 S N 1.579 117.267 115.700 -0.021 0.000 2.580 295 S HA 0.016 4.486 4.470 0.000 0.000 0.266 295 S C 0.097 174.687 174.600 -0.018 0.000 1.354 295 S CA -0.440 57.749 58.200 -0.017 0.000 1.008 295 S CB 0.466 63.658 63.200 -0.013 0.000 0.898 295 S HN 0.595 nan 8.310 nan 0.000 0.555 296 E N 0.685 120.875 120.200 -0.016 0.000 2.289 296 E HA 0.375 4.725 4.350 0.000 0.000 0.278 296 E C -0.657 175.933 176.600 -0.016 0.000 1.032 296 E CA -0.380 56.010 56.400 -0.017 0.000 0.854 296 E CB 0.502 30.192 29.700 -0.016 0.000 1.046 296 E HN 0.304 nan 8.360 nan 0.000 0.409 297 K N 2.410 122.798 120.400 -0.019 0.000 2.550 297 K HA 0.373 4.693 4.320 0.000 0.000 0.252 297 K C -0.940 175.642 176.600 -0.030 0.000 0.943 297 K CA -0.446 55.828 56.287 -0.021 0.000 0.806 297 K CB 1.783 34.271 32.500 -0.019 0.000 1.289 297 K HN 0.530 nan 8.250 nan 0.000 0.435 298 G N 3.344 112.124 108.800 -0.034 0.000 2.365 298 G HA2 0.116 4.076 3.960 0.000 0.000 0.249 298 G HA3 0.116 4.076 3.960 0.000 0.000 0.249 298 G C 0.719 175.581 174.900 -0.063 0.000 1.288 298 G CA -0.324 44.749 45.100 -0.044 0.000 0.887 298 G HN 0.715 nan 8.290 nan 0.000 0.524 299 L N 2.561 123.747 121.223 -0.062 0.000 2.103 299 L HA -0.130 4.210 4.340 0.000 0.000 0.215 299 L C 2.620 179.422 176.870 -0.113 0.000 1.080 299 L CA 2.722 57.518 54.840 -0.073 0.000 0.764 299 L CB -0.331 41.694 42.059 -0.058 0.000 0.890 299 L HN 0.651 nan 8.230 nan 0.000 0.435 300 T N -4.254 110.222 114.554 -0.130 0.000 3.258 300 T HA 0.259 4.609 4.350 0.000 0.000 0.263 300 T C 0.272 174.808 174.700 -0.272 0.000 0.983 300 T CA -0.257 61.720 62.100 -0.205 0.000 0.907 300 T CB -0.650 68.127 68.868 -0.151 0.000 1.096 300 T HN 0.184 nan 8.240 nan 0.000 0.556 301 T N 2.238 116.656 114.554 -0.228 0.000 2.786 301 T HA 0.508 4.858 4.350 0.000 0.000 0.283 301 T C -0.595 174.011 174.700 -0.157 0.000 0.992 301 T CA -0.528 61.472 62.100 -0.167 0.000 0.954 301 T CB 0.609 69.439 68.868 -0.062 0.000 0.934 301 T HN 0.245 nan 8.240 nan 0.000 0.440 302 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 302 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758