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 2wh4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.196 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 K N 1.141 121.316 120.400 -0.375 0.000 4.756 2 K HA -0.088 4.232 4.320 0.000 0.000 0.273 2 K C 0.847 176.818 176.600 -1.049 0.000 0.695 2 K CA 1.001 56.707 56.287 -0.968 0.000 0.712 2 K CB -1.370 30.951 32.500 -0.298 0.000 2.076 2 K HN 0.560 nan 8.250 nan 0.000 0.384 3 G N 1.188 108.896 108.800 -1.820 0.000 2.547 3 G HA2 0.670 4.630 3.960 0.000 0.000 0.291 3 G HA3 0.670 4.630 3.960 0.000 0.000 0.291 3 G C -0.502 174.196 174.900 -0.337 0.000 1.211 3 G CA -0.515 44.209 45.100 -0.625 0.000 0.950 3 G HN 0.560 nan 8.290 nan 0.000 0.504 4 I N -1.353 119.185 120.570 -0.054 0.000 2.626 4 I HA 0.156 4.326 4.170 0.000 0.000 0.296 4 I C -1.221 174.941 176.117 0.075 0.000 1.759 4 I CA -0.510 60.815 61.300 0.041 0.000 1.081 4 I CB 0.303 38.309 38.000 0.009 0.000 1.615 4 I HN 0.495 nan 8.210 nan 0.000 0.490 5 L N 6.708 127.989 121.223 0.095 0.000 2.399 5 L HA 1.035 5.375 4.340 0.000 0.000 0.265 5 L C 0.851 177.674 176.870 -0.080 0.000 1.089 5 L CA -0.139 54.656 54.840 -0.074 0.000 0.802 5 L CB 1.013 42.956 42.059 -0.194 0.000 1.180 5 L HN 0.841 nan 8.230 nan 0.000 0.454 6 G N 0.035 108.612 108.800 -0.371 0.000 2.634 6 G HA2 0.603 4.563 3.960 0.000 0.000 0.309 6 G HA3 0.603 4.563 3.960 0.000 0.000 0.309 6 G C -1.572 173.171 174.900 -0.263 0.000 1.299 6 G CA -0.264 44.745 45.100 -0.152 0.000 0.798 6 G HN 0.629 nan 8.290 nan 0.000 0.490 7 V N -2.121 117.789 119.914 -0.007 0.000 2.612 7 V HA 0.683 4.803 4.120 0.000 0.000 0.301 7 V C -0.209 175.892 176.094 0.012 0.000 1.059 7 V CA -1.208 61.083 62.300 -0.015 0.000 0.886 7 V CB 1.332 33.197 31.823 0.070 0.000 1.007 7 V HN 0.944 nan 8.190 nan 0.000 0.426 8 K N 2.841 123.231 120.400 -0.018 0.000 2.511 8 K HA 0.233 4.553 4.320 0.000 0.000 0.280 8 K C 0.843 177.443 176.600 0.001 0.000 1.008 8 K CA 0.808 57.087 56.287 -0.013 0.000 1.050 8 K CB 1.473 33.957 32.500 -0.027 0.000 0.889 8 K HN 1.171 nan 8.250 nan 0.000 0.484 9 V N 1.044 120.962 119.914 0.006 0.000 3.307 9 V HA 0.465 4.585 4.120 0.000 0.000 0.244 9 V C 0.594 176.688 176.094 -0.000 0.000 1.196 9 V CA 1.071 63.377 62.300 0.010 0.000 1.132 9 V CB 0.028 31.862 31.823 0.019 0.000 0.875 9 V HN 0.970 nan 8.190 nan 0.000 0.468 10 G N 0.637 109.433 108.800 -0.007 0.000 2.343 10 G HA2 0.464 4.424 3.960 0.000 0.000 0.289 10 G HA3 0.464 4.424 3.960 0.000 0.000 0.289 10 G C -1.243 173.646 174.900 -0.019 0.000 1.295 10 G CA -0.412 44.680 45.100 -0.013 0.000 0.869 10 G HN 1.183 nan 8.290 nan 0.000 0.522 11 M N -0.921 118.664 119.600 -0.024 0.000 2.465 11 M HA 0.830 5.310 4.480 0.000 0.000 0.284 11 M C -0.770 175.506 176.300 -0.039 0.000 1.212 11 M CA -0.688 54.593 55.300 -0.032 0.000 0.910 11 M CB 2.159 34.739 32.600 -0.034 0.000 1.725 11 M HN 1.122 nan 8.290 nan 0.000 0.477 12 T N -0.594 113.929 114.554 -0.052 0.000 2.812 12 T HA 0.759 5.109 4.350 0.000 0.000 0.294 12 T C -0.938 173.702 174.700 -0.100 0.000 1.159 12 T CA -1.271 60.787 62.100 -0.070 0.000 1.008 12 T CB 1.783 70.609 68.868 -0.069 0.000 1.289 12 T HN 1.005 nan 8.240 nan 0.000 0.514 13 R N 0.501 120.915 120.500 -0.145 0.000 2.598 13 R HA 0.872 5.212 4.340 0.000 0.000 0.279 13 R C -0.458 175.649 176.300 -0.321 0.000 0.984 13 R CA -1.070 54.905 56.100 -0.208 0.000 0.999 13 R CB 1.094 31.260 30.300 -0.222 0.000 1.114 13 R HN 0.903 nan 8.270 nan 0.000 0.493 14 I N -1.564 118.800 120.570 -0.343 0.000 2.769 14 I HA 0.500 4.670 4.170 0.000 0.000 0.298 14 I C -1.413 174.471 176.117 -0.389 0.000 1.128 14 I CA -1.464 59.609 61.300 -0.377 0.000 1.031 14 I CB 2.049 39.959 38.000 -0.150 0.000 1.235 14 I HN 0.444 nan 8.210 nan 0.000 0.423 15 F N 3.773 123.723 119.950 -0.000 0.000 2.420 15 F HA 0.580 5.106 4.527 -0.000 0.000 0.352 15 F C 0.554 176.354 175.800 -0.000 0.000 1.108 15 F CA -0.242 57.758 58.000 -0.000 0.000 1.162 15 F CB 0.781 39.781 39.000 0.000 0.000 1.118 15 F HN 0.474 nan 8.300 nan 0.000 0.510 16 R N 2.748 123.345 120.500 0.161 0.000 2.561 16 R HA 0.308 4.648 4.340 0.000 0.000 0.297 16 R C -0.029 176.322 176.300 0.084 0.000 0.969 16 R CA -0.214 55.941 56.100 0.092 0.000 0.879 16 R CB 1.152 31.480 30.300 0.046 0.000 1.178 16 R HN 0.821 nan 8.270 nan 0.000 0.445 17 D N 1.982 122.419 120.400 0.063 0.000 4.516 17 D HA -0.272 4.368 4.640 0.000 0.000 0.194 17 D C -0.671 175.657 176.300 0.047 0.000 0.740 17 D CA 2.264 56.290 54.000 0.044 0.000 1.703 17 D CB -0.974 39.849 40.800 0.037 0.000 1.032 17 D HN 0.679 nan 8.370 nan 0.000 0.438 18 D N 0.118 120.553 120.400 0.059 0.000 3.709 18 D HA 0.241 4.881 4.640 0.000 0.000 0.246 18 D C -1.076 175.268 176.300 0.073 0.000 1.445 18 D CA 0.134 54.161 54.000 0.044 0.000 0.861 18 D CB -0.161 40.640 40.800 0.002 0.000 1.433 18 D HN 0.712 nan 8.370 nan 0.000 0.723 19 R N -0.782 119.811 120.500 0.156 0.000 2.725 19 R HA 0.686 5.026 4.340 0.000 0.000 0.254 19 R C -1.357 175.085 176.300 0.238 0.000 1.076 19 R CA -0.967 55.235 56.100 0.170 0.000 0.940 19 R CB 0.364 30.717 30.300 0.089 0.000 1.260 19 R HN -0.026 nan 8.270 nan 0.000 0.466 20 A N 2.243 125.210 122.820 0.245 0.000 2.454 20 A HA 0.471 4.791 4.320 0.000 0.000 0.260 20 A C 0.366 177.933 177.584 -0.028 0.000 1.106 20 A CA -0.253 51.809 52.037 0.042 0.000 0.780 20 A CB 0.304 19.302 19.000 -0.003 0.000 1.044 20 A HN 0.964 nan 8.150 nan 0.000 0.498 21 V N 1.911 121.773 119.914 -0.085 0.000 2.326 21 V HA 0.557 4.677 4.120 0.000 0.000 0.281 21 V C -2.614 173.425 176.094 -0.093 0.000 1.015 21 V CA -2.419 59.844 62.300 -0.061 0.000 0.823 21 V CB 1.200 33.002 31.823 -0.036 0.000 1.009 21 V HN 0.747 nan 8.190 nan 0.000 0.436 22 P HA 0.258 nan 4.420 nan 0.000 0.267 22 P C -0.296 176.965 177.300 -0.065 0.000 1.205 22 P CA 0.340 63.393 63.100 -0.079 0.000 0.765 22 P CB 1.620 33.285 31.700 -0.058 0.000 0.828 23 V N 0.222 120.095 119.914 -0.068 0.000 2.876 23 V HA 0.704 4.824 4.120 0.000 0.000 0.312 23 V C -0.455 175.611 176.094 -0.048 0.000 1.085 23 V CA -0.681 61.586 62.300 -0.055 0.000 0.945 23 V CB 1.910 33.701 31.823 -0.054 0.000 1.017 23 V HN 0.514 nan 8.190 nan 0.000 0.428 24 T N 2.698 117.227 114.554 -0.042 0.000 2.824 24 T HA 0.680 5.030 4.350 0.000 0.000 0.280 24 T C -0.639 174.044 174.700 -0.028 0.000 0.995 24 T CA -0.302 61.777 62.100 -0.035 0.000 1.009 24 T CB 1.188 70.034 68.868 -0.037 0.000 0.955 24 T HN 0.936 nan 8.240 nan 0.000 0.452 25 V N 6.621 126.523 119.914 -0.020 0.000 2.394 25 V HA 0.521 4.641 4.120 0.000 0.000 0.282 25 V C 0.035 176.131 176.094 0.003 0.000 1.031 25 V CA -0.887 61.409 62.300 -0.007 0.000 0.881 25 V CB 0.917 32.738 31.823 -0.004 0.000 0.982 25 V HN 0.709 nan 8.190 nan 0.000 0.451 26 I N 4.422 125.001 120.570 0.014 0.000 3.217 26 I HA 0.573 4.743 4.170 0.000 0.000 0.308 26 I C -0.500 175.654 176.117 0.061 0.000 1.091 26 I CA -1.133 60.184 61.300 0.030 0.000 1.013 26 I CB 1.868 39.884 38.000 0.026 0.000 1.250 26 I HN 0.487 nan 8.210 nan 0.000 0.496 27 L N 2.092 123.375 121.223 0.100 0.000 2.529 27 L HA 0.557 4.897 4.340 0.000 0.000 0.258 27 L C -0.205 176.816 176.870 0.251 0.000 1.032 27 L CA -0.259 54.668 54.840 0.144 0.000 0.899 27 L CB 0.794 42.940 42.059 0.145 0.000 1.174 27 L HN 0.632 nan 8.230 nan 0.000 0.458 28 A N 3.807 126.753 122.820 0.210 0.000 3.135 28 A HA 0.612 4.932 4.320 0.000 0.000 0.253 28 A C 1.034 178.737 177.584 0.198 0.000 1.638 28 A CA 0.118 52.322 52.037 0.278 0.000 1.295 28 A CB -1.206 17.914 19.000 0.200 0.000 1.106 28 A HN 0.817 nan 8.150 nan 0.000 0.648 29 G N 1.134 109.998 108.800 0.107 0.000 2.818 29 G HA2 0.264 4.224 3.960 0.000 0.000 0.235 29 G HA3 0.264 4.224 3.960 0.000 0.000 0.235 29 G C -2.513 172.304 174.900 -0.138 0.000 1.244 29 G CA -0.596 44.404 45.100 -0.166 0.000 0.853 29 G HN 0.386 nan 8.290 nan 0.000 0.596 30 P HA 0.118 nan 4.420 nan 0.000 0.260 30 P C -0.342 176.911 177.300 -0.079 0.000 1.185 30 P CA 0.097 63.146 63.100 -0.084 0.000 0.763 30 P CB 0.388 32.035 31.700 -0.088 0.000 0.776 31 C N 7.568 126.871 119.300 0.004 0.000 2.225 31 C HA 0.268 4.728 4.460 0.000 0.000 0.323 31 C C -2.062 172.944 174.990 0.027 0.000 1.164 31 C CA -1.739 57.312 59.018 0.056 0.000 1.565 31 C CB 0.226 28.056 27.740 0.150 0.000 2.124 31 C HN 0.487 nan 8.230 nan 0.000 0.461 32 P HA -0.015 nan 4.420 nan 0.000 0.263 32 P C 0.297 177.579 177.300 -0.029 0.000 1.276 32 P CA 0.441 63.523 63.100 -0.030 0.000 0.986 32 P CB 0.215 31.895 31.700 -0.032 0.000 1.105 33 V N 6.180 126.060 119.914 -0.057 0.000 2.484 33 V HA -0.029 4.091 4.120 0.000 0.000 0.276 33 V C 0.662 176.705 176.094 -0.086 0.000 0.976 33 V CA 0.597 62.858 62.300 -0.064 0.000 1.141 33 V CB -0.605 31.147 31.823 -0.119 0.000 0.975 33 V HN 0.361 nan 8.190 nan 0.000 0.466 34 V N 3.956 123.873 119.914 0.005 0.000 2.737 34 V HA 0.640 4.760 4.120 0.000 0.000 0.320 34 V C -0.306 175.889 176.094 0.168 0.000 1.174 34 V CA 0.171 62.516 62.300 0.074 0.000 1.355 34 V CB -0.683 31.176 31.823 0.061 0.000 1.558 34 V HN 1.177 nan 8.190 nan 0.000 0.618 35 Q N 0.746 120.694 119.800 0.247 0.000 3.506 35 Q HA 0.124 4.464 4.340 0.000 0.000 0.130 35 Q C -1.579 174.475 176.000 0.089 0.000 0.979 35 Q CA -0.366 55.539 55.803 0.169 0.000 1.241 35 Q CB 0.566 29.320 28.738 0.027 0.000 1.690 35 Q HN 0.806 nan 8.270 nan 0.000 0.591 36 R N 2.707 123.244 120.500 0.062 0.000 2.437 36 R HA 0.532 4.872 4.340 0.000 0.000 0.310 36 R C -0.712 175.534 176.300 -0.091 0.000 0.955 36 R CA -0.999 55.094 56.100 -0.013 0.000 0.851 36 R CB 1.295 31.600 30.300 0.009 0.000 1.161 36 R HN 0.323 nan 8.270 nan 0.000 0.446 37 R N 1.885 122.284 120.500 -0.167 0.000 2.216 37 R HA 0.151 4.492 4.340 0.000 0.000 0.332 37 R C -0.037 176.083 176.300 -0.299 0.000 1.056 37 R CA -0.160 55.753 56.100 -0.313 0.000 0.901 37 R CB 1.160 31.086 30.300 -0.624 0.000 1.039 37 R HN 0.686 nan 8.270 nan 0.000 0.456 38 T N -0.120 114.305 114.554 -0.215 0.000 2.823 38 T HA 0.350 4.700 4.350 0.000 0.000 0.279 38 T C -1.978 172.646 174.700 -0.127 0.000 0.998 38 T CA -2.287 59.724 62.100 -0.147 0.000 0.994 38 T CB 2.354 71.170 68.868 -0.087 0.000 0.960 38 T HN 0.103 nan 8.240 nan 0.000 0.448 39 P HA -0.180 nan 4.420 nan 0.000 0.218 39 P C 1.395 178.688 177.300 -0.011 0.000 1.146 39 P CA 1.125 64.207 63.100 -0.030 0.000 0.820 39 P CB 0.198 31.892 31.700 -0.010 0.000 0.778 40 E N -0.191 119.996 120.200 -0.022 0.000 2.086 40 E HA -0.061 4.289 4.350 0.000 0.000 0.190 40 E C 1.569 178.162 176.600 -0.012 0.000 0.975 40 E CA 1.020 57.413 56.400 -0.011 0.000 0.813 40 E CB -0.615 29.077 29.700 -0.014 0.000 0.768 40 E HN 0.299 nan 8.360 nan 0.000 0.457 41 K N 1.118 121.501 120.400 -0.029 0.000 1.979 41 K HA -0.043 4.277 4.320 0.000 0.000 0.213 41 K C 1.969 178.561 176.600 -0.014 0.000 1.036 41 K CA 1.478 57.748 56.287 -0.029 0.000 0.954 41 K CB -0.032 32.438 32.500 -0.051 0.000 0.743 41 K HN 0.039 nan 8.250 nan 0.000 0.443 42 D N -1.154 119.225 120.400 -0.036 0.000 2.129 42 D HA -0.009 4.631 4.640 0.000 0.000 0.220 42 D C 1.144 177.494 176.300 0.082 0.000 0.988 42 D CA 1.667 55.680 54.000 0.021 0.000 0.904 42 D CB 0.149 40.905 40.800 -0.075 0.000 1.018 42 D HN 0.505 nan 8.370 nan 0.000 0.444 43 G N -0.502 108.337 108.800 0.064 0.000 3.771 43 G HA2 -0.083 3.877 3.960 0.000 0.000 0.221 43 G HA3 -0.083 3.877 3.960 0.000 0.000 0.221 43 G C -0.035 175.007 174.900 0.237 0.000 0.897 43 G CA 0.263 45.446 45.100 0.138 0.000 1.034 43 G HN 0.381 nan 8.290 nan 0.000 0.720 44 Y N -1.745 118.560 120.300 0.009 0.000 2.861 44 Y HA 0.456 5.006 4.550 0.000 0.000 0.284 44 Y C 0.431 176.341 175.900 0.018 0.000 1.006 44 Y CA -0.140 57.968 58.100 0.013 0.000 1.245 44 Y CB -0.262 38.207 38.460 0.015 0.000 1.415 44 Y HN 0.523 nan 8.280 nan 0.000 0.586 45 T N 1.404 115.805 114.554 -0.255 0.000 0.600 45 T HA 0.304 4.654 4.350 0.000 0.000 0.767 45 T C -0.361 174.266 174.700 -0.122 0.000 0.991 45 T CA 0.775 62.785 62.100 -0.151 0.000 4.044 45 T CB -1.493 67.364 68.868 -0.018 0.000 2.284 45 T HN 1.710 nan 8.240 nan 0.000 0.395 46 A N 2.620 125.350 122.820 -0.151 0.000 2.549 46 A HA 0.725 5.045 4.320 0.000 0.000 0.291 46 A C -1.302 176.263 177.584 -0.031 0.000 1.034 46 A CA -0.707 51.314 52.037 -0.027 0.000 0.655 46 A CB 1.264 20.297 19.000 0.055 0.000 1.299 46 A HN 1.244 nan 8.150 nan 0.000 0.427 47 V N 0.711 120.655 119.914 0.049 0.000 2.604 47 V HA 0.607 4.727 4.120 0.000 0.000 0.305 47 V C 0.089 176.232 176.094 0.081 0.000 1.043 47 V CA -0.280 62.042 62.300 0.037 0.000 0.888 47 V CB 1.749 33.587 31.823 0.025 0.000 0.995 47 V HN 0.904 nan 8.190 nan 0.000 0.429 48 Q N 3.509 123.345 119.800 0.061 0.000 2.834 48 Q HA 0.418 4.758 4.340 0.000 0.000 0.271 48 Q C -1.191 174.854 176.000 0.075 0.000 1.196 48 Q CA -0.712 55.135 55.803 0.073 0.000 1.063 48 Q CB 0.334 29.108 28.738 0.060 0.000 1.265 48 Q HN 0.631 nan 8.270 nan 0.000 0.526 49 L N 1.002 122.282 121.223 0.096 0.000 2.485 49 L HA 0.332 4.672 4.340 0.000 0.000 0.275 49 L C 1.074 178.012 176.870 0.113 0.000 1.207 49 L CA 0.584 55.486 54.840 0.103 0.000 0.855 49 L CB 0.223 42.367 42.059 0.143 0.000 1.114 49 L HN 0.386 nan 8.230 nan 0.000 0.485 50 G N 0.744 109.608 108.800 0.108 0.000 2.557 50 G HA2 0.668 4.628 3.960 0.000 0.000 0.302 50 G HA3 0.668 4.628 3.960 0.000 0.000 0.302 50 G C -1.526 173.512 174.900 0.230 0.000 1.311 50 G CA -0.198 44.979 45.100 0.129 0.000 1.030 50 G HN 0.438 nan 8.290 nan 0.000 0.509 51 F N -1.723 118.236 119.950 0.015 0.000 2.746 51 F HA 0.466 4.993 4.527 0.000 0.000 0.311 51 F C -0.984 174.822 175.800 0.010 0.000 1.135 51 F CA -0.833 57.175 58.000 0.013 0.000 0.954 51 F CB 1.232 40.242 39.000 0.016 0.000 1.276 51 F HN 0.902 nan 8.300 nan 0.000 0.440 52 L N 5.651 126.716 121.223 -0.262 0.000 2.728 52 L HA -0.090 4.250 4.340 0.000 0.000 0.527 52 L C -2.209 174.637 176.870 -0.040 0.000 1.002 52 L CA 0.360 55.165 54.840 -0.058 0.000 1.273 52 L CB -0.604 41.597 42.059 0.238 0.000 1.435 52 L HN 0.516 nan 8.230 nan 0.000 0.711 53 P HA -0.016 nan 4.420 nan 0.000 0.258 53 P C -0.693 176.599 177.300 -0.015 0.000 1.251 53 P CA 0.799 63.870 63.100 -0.047 0.000 0.694 53 P CB -0.032 31.628 31.700 -0.068 0.000 1.439 54 Q N 0.719 120.508 119.800 -0.017 0.000 3.247 54 Q HA -0.206 4.134 4.340 0.000 0.000 0.222 54 Q C -1.037 174.966 176.000 0.004 0.000 1.619 54 Q CA 1.006 56.805 55.803 -0.006 0.000 0.555 54 Q CB -1.811 26.924 28.738 -0.005 0.000 0.929 54 Q HN 0.369 nan 8.270 nan 0.000 0.442 55 N N 3.994 122.697 118.700 0.005 0.000 2.747 55 N HA 0.183 4.923 4.740 0.000 0.000 0.262 55 N C -2.713 172.803 175.510 0.009 0.000 1.261 55 N CA -1.373 51.684 53.050 0.010 0.000 0.809 55 N CB 1.523 40.018 38.487 0.014 0.000 1.450 55 N HN 0.392 nan 8.380 nan 0.000 0.560 56 P HA -0.047 nan 4.420 nan 0.000 0.301 56 P C -0.981 176.324 177.300 0.009 0.000 1.560 56 P CA 0.457 63.561 63.100 0.007 0.000 0.784 56 P CB -0.306 31.398 31.700 0.007 0.000 1.715 57 K N 0.246 120.653 120.400 0.010 0.000 6.739 57 K HA -0.203 4.117 4.320 0.000 0.000 0.734 57 K C 0.353 176.961 176.600 0.013 0.000 2.222 57 K CA 0.520 56.814 56.287 0.012 0.000 1.670 57 K CB -0.462 32.045 32.500 0.011 0.000 1.867 57 K HN 0.387 nan 8.250 nan 0.000 0.308 58 R N 1.221 121.730 120.500 0.015 0.000 2.504 58 R HA 0.007 4.347 4.340 0.000 0.000 0.341 58 R C 1.360 177.671 176.300 0.017 0.000 0.905 58 R CA 0.080 56.189 56.100 0.015 0.000 1.133 58 R CB 0.299 30.608 30.300 0.015 0.000 1.704 58 R HN 0.349 nan 8.270 nan 0.000 0.503 59 V N 2.692 122.618 119.914 0.019 0.000 2.469 59 V HA -0.294 3.826 4.120 0.000 0.000 0.251 59 V C 0.449 176.555 176.094 0.021 0.000 1.064 59 V CA 2.510 64.823 62.300 0.022 0.000 1.066 59 V CB -0.769 31.069 31.823 0.025 0.000 0.667 59 V HN 0.734 nan 8.190 nan 0.000 0.461 60 N N -0.455 118.256 118.700 0.018 0.000 1.424 60 N HA -0.397 4.343 4.740 0.000 0.000 0.101 60 N C 1.141 176.663 175.510 0.019 0.000 0.812 60 N CA 1.807 54.867 53.050 0.017 0.000 0.837 60 N CB -1.371 37.125 38.487 0.015 0.000 0.857 60 N HN 0.464 nan 8.380 nan 0.000 0.705 61 R N 0.924 121.434 120.500 0.016 0.000 2.273 61 R HA -0.207 4.133 4.340 0.000 0.000 0.229 61 R C -1.111 175.202 176.300 0.022 0.000 1.104 61 R CA 2.563 58.673 56.100 0.017 0.000 0.870 61 R CB -2.102 28.207 30.300 0.015 0.000 0.894 61 R HN 0.803 nan 8.270 nan 0.000 0.421 62 P HA 0.012 nan 4.420 nan 0.000 0.249 62 P C 0.419 177.739 177.300 0.033 0.000 1.737 62 P CA 0.396 63.513 63.100 0.029 0.000 1.128 62 P CB 0.233 31.949 31.700 0.026 0.000 1.942 63 L N 2.362 123.607 121.223 0.037 0.000 2.209 63 L HA 0.059 4.399 4.340 0.000 0.000 0.207 63 L C 1.381 178.284 176.870 0.055 0.000 1.094 63 L CA 0.437 55.302 54.840 0.041 0.000 0.790 63 L CB -0.239 41.843 42.059 0.038 0.000 0.932 63 L HN 0.189 nan 8.230 nan 0.000 0.447 64 K N 0.782 121.223 120.400 0.067 0.000 3.264 64 K HA -0.236 4.084 4.320 0.000 0.000 0.267 64 K C 0.858 177.524 176.600 0.110 0.000 0.886 64 K CA 0.383 56.727 56.287 0.095 0.000 0.665 64 K CB -1.435 31.101 32.500 0.060 0.000 1.447 64 K HN 0.615 nan 8.250 nan 0.000 0.464 65 G N -0.434 108.434 108.800 0.112 0.000 2.598 65 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 65 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 65 G C 0.975 175.985 174.900 0.184 0.000 1.131 65 G CA 0.979 46.146 45.100 0.113 0.000 0.785 65 G HN 0.872 nan 8.290 nan 0.000 0.539 66 H N -0.969 118.137 119.070 0.060 0.000 2.365 66 H HA -0.262 4.294 4.556 0.000 0.000 0.279 66 H C 0.318 175.726 175.328 0.133 0.000 1.141 66 H CA 1.050 57.128 56.048 0.050 0.000 1.135 66 H CB -0.276 29.482 29.762 -0.006 0.000 1.356 66 H HN 0.353 nan 8.280 nan 0.000 0.465 67 F N -0.370 119.652 119.950 0.119 0.000 2.377 67 F HA 0.372 4.899 4.527 0.000 0.000 0.328 67 F C 1.590 177.413 175.800 0.038 0.000 1.094 67 F CA -0.770 57.260 58.000 0.049 0.000 1.093 67 F CB 0.814 39.751 39.000 -0.105 0.000 1.214 67 F HN 0.403 nan 8.300 nan 0.000 0.518 68 A N 3.978 126.905 122.820 0.180 0.000 2.895 68 A HA -0.314 4.006 4.320 0.000 0.000 0.224 68 A C 1.223 178.790 177.584 -0.029 0.000 0.994 68 A CA 1.573 53.597 52.037 -0.022 0.000 1.099 68 A CB -0.964 17.909 19.000 -0.211 0.000 0.632 68 A HN 0.800 nan 8.150 nan 0.000 0.494 69 K N 0.677 121.018 120.400 -0.099 0.000 3.477 69 K HA 0.085 4.405 4.320 0.000 0.000 0.279 69 K C 1.350 177.934 176.600 -0.025 0.000 0.686 69 K CA 0.194 56.443 56.287 -0.064 0.000 0.960 69 K CB -0.753 31.692 32.500 -0.090 0.000 1.008 69 K HN 0.555 nan 8.250 nan 0.000 0.368 70 A N 1.285 124.112 122.820 0.012 0.000 1.897 70 A HA 0.002 4.322 4.320 0.000 0.000 0.215 70 A C 1.408 179.002 177.584 0.018 0.000 1.181 70 A CA 0.707 52.765 52.037 0.034 0.000 0.620 70 A CB -0.501 18.540 19.000 0.067 0.000 0.821 70 A HN 0.519 nan 8.150 nan 0.000 0.443 71 G N -0.132 108.674 108.800 0.012 0.000 2.889 71 G HA2 0.178 4.138 3.960 0.000 0.000 0.299 71 G HA3 0.178 4.138 3.960 0.000 0.000 0.299 71 G C 0.410 175.310 174.900 -0.000 0.000 0.318 71 G CA 0.476 45.578 45.100 0.004 0.000 1.186 71 G HN 1.361 nan 8.290 nan 0.000 0.189 72 V N 0.867 120.784 119.914 0.004 0.000 6.104 72 V HA -0.217 3.903 4.120 0.000 0.000 0.260 72 V C 0.985 177.082 176.094 0.005 0.000 0.610 72 V CA 1.244 63.545 62.300 0.002 0.000 0.645 72 V CB -1.918 29.901 31.823 -0.008 0.000 0.494 72 V HN 1.280 nan 8.190 nan 0.000 0.545 73 E N 4.465 124.674 120.200 0.015 0.000 2.598 73 E HA 0.021 4.371 4.350 0.000 0.000 0.273 73 E C -1.483 175.130 176.600 0.022 0.000 1.029 73 E CA -0.145 56.268 56.400 0.023 0.000 0.985 73 E CB 0.472 30.190 29.700 0.029 0.000 0.988 73 E HN 0.577 nan 8.360 nan 0.000 0.460 74 P HA 0.025 nan 4.420 nan 0.000 0.297 74 P C 0.376 177.715 177.300 0.065 0.000 1.319 74 P CA -0.289 62.839 63.100 0.048 0.000 0.810 74 P CB 1.449 33.189 31.700 0.068 0.000 0.947 75 V N 4.032 123.985 119.914 0.064 0.000 2.217 75 V HA -0.232 3.888 4.120 0.000 0.000 0.248 75 V C 1.398 177.539 176.094 0.077 0.000 1.050 75 V CA 1.750 64.088 62.300 0.063 0.000 1.007 75 V CB -1.171 30.689 31.823 0.062 0.000 0.639 75 V HN 0.580 nan 8.190 nan 0.000 0.452 76 R N 0.987 121.556 120.500 0.115 0.000 2.637 76 R HA 0.131 4.471 4.340 0.000 0.000 0.331 76 R C -0.061 176.294 176.300 0.093 0.000 1.166 76 R CA 0.162 56.323 56.100 0.102 0.000 0.993 76 R CB -1.662 28.718 30.300 0.133 0.000 1.012 76 R HN 0.424 nan 8.270 nan 0.000 0.461 77 I N 4.435 125.041 120.570 0.059 0.000 3.229 77 I HA -0.291 3.879 4.170 0.000 0.000 0.341 77 I C 1.145 177.298 176.117 0.060 0.000 1.181 77 I CA 0.540 61.871 61.300 0.052 0.000 1.491 77 I CB -0.148 37.872 38.000 0.033 0.000 1.281 77 I HN 0.454 nan 8.210 nan 0.000 0.524 78 L N 4.145 125.408 121.223 0.066 0.000 2.483 78 L HA 0.398 4.738 4.340 0.000 0.000 0.275 78 L C -0.027 176.878 176.870 0.057 0.000 1.220 78 L CA -0.278 54.606 54.840 0.073 0.000 0.833 78 L CB 0.177 42.277 42.059 0.069 0.000 1.102 78 L HN 0.544 nan 8.230 nan 0.000 0.490 79 R N 1.053 121.589 120.500 0.061 0.000 2.621 79 R HA 0.386 4.726 4.340 0.000 0.000 0.284 79 R C -0.813 175.532 176.300 0.075 0.000 0.998 79 R CA -0.556 55.575 56.100 0.052 0.000 0.895 79 R CB 1.817 32.131 30.300 0.023 0.000 1.195 79 R HN 0.760 nan 8.270 nan 0.000 0.450 80 E N 2.477 122.728 120.200 0.084 0.000 2.391 80 E HA 0.144 4.494 4.350 0.000 0.000 0.255 80 E C 0.392 177.065 176.600 0.120 0.000 1.187 80 E CA -0.118 56.350 56.400 0.114 0.000 0.941 80 E CB 0.711 30.498 29.700 0.145 0.000 1.010 80 E HN 0.342 nan 8.360 nan 0.000 0.458 81 I N 0.484 121.149 120.570 0.159 0.000 4.557 81 I HA 0.107 4.277 4.170 0.000 0.000 0.333 81 I C 0.637 176.865 176.117 0.184 0.000 1.332 81 I CA 0.154 61.554 61.300 0.167 0.000 1.240 81 I CB -0.034 38.110 38.000 0.241 0.000 1.312 81 I HN 0.540 nan 8.210 nan 0.000 0.457 82 R N 1.531 122.149 120.500 0.196 0.000 4.105 82 R HA -0.170 4.170 4.340 0.000 0.000 0.308 82 R C -0.489 175.921 176.300 0.184 0.000 0.241 82 R CA 1.310 57.530 56.100 0.201 0.000 1.034 82 R CB -1.320 29.080 30.300 0.165 0.000 1.102 82 R HN 0.169 nan 8.270 nan 0.000 0.510 83 D N 1.730 122.229 120.400 0.165 0.000 2.821 83 D HA 0.018 4.658 4.640 0.000 0.000 0.224 83 D C 0.206 176.634 176.300 0.213 0.000 1.071 83 D CA 0.725 54.811 54.000 0.142 0.000 1.182 83 D CB -1.185 39.685 40.800 0.115 0.000 1.161 83 D HN 0.230 nan 8.370 nan 0.000 0.449 84 F N 1.542 121.505 119.950 0.023 0.000 2.769 84 F HA 0.161 4.688 4.527 0.000 0.000 0.358 84 F C -0.595 175.204 175.800 -0.001 0.000 1.285 84 F CA -1.083 56.925 58.000 0.013 0.000 1.199 84 F CB 0.537 39.548 39.000 0.018 0.000 1.558 84 F HN -0.249 nan 8.300 nan 0.000 0.583 85 N N 6.321 124.870 118.700 -0.251 0.000 2.406 85 N HA 0.363 5.103 4.740 0.000 0.000 0.251 85 N C -2.604 172.627 175.510 -0.464 0.000 1.069 85 N CA -1.115 51.737 53.050 -0.331 0.000 0.947 85 N CB 1.210 39.605 38.487 -0.152 0.000 1.111 85 N HN 0.381 nan 8.380 nan 0.000 0.497 86 P HA 0.322 nan 4.420 nan 0.000 0.293 86 P C -1.135 176.016 177.300 -0.248 0.000 1.305 86 P CA -0.569 62.242 63.100 -0.482 0.000 0.874 86 P CB 1.115 32.397 31.700 -0.698 0.000 1.288 87 E N 0.035 120.137 120.200 -0.164 0.000 2.292 87 E HA 0.320 4.670 4.350 0.000 0.000 0.265 87 E C 0.661 177.189 176.600 -0.120 0.000 1.093 87 E CA -0.736 55.597 56.400 -0.111 0.000 0.922 87 E CB -0.621 29.035 29.700 -0.074 0.000 1.001 87 E HN 0.570 nan 8.360 nan 0.000 0.444 88 G N 3.731 112.459 108.800 -0.119 0.000 2.382 88 G HA2 -0.047 3.913 3.960 0.000 0.000 0.239 88 G HA3 -0.047 3.913 3.960 0.000 0.000 0.239 88 G C -0.037 174.780 174.900 -0.138 0.000 0.948 88 G CA 0.888 45.906 45.100 -0.137 0.000 0.908 88 G HN 0.993 nan 8.290 nan 0.000 0.415 89 D N -0.368 119.929 120.400 -0.171 0.000 10.596 89 D HA -0.112 4.528 4.640 0.000 0.000 0.311 89 D C 0.445 176.682 176.300 -0.106 0.000 3.078 89 D CA 1.084 54.995 54.000 -0.148 0.000 2.776 89 D CB -0.854 39.875 40.800 -0.119 0.000 1.186 89 D HN 1.075 nan 8.370 nan 0.000 0.919 90 T N 0.783 115.283 114.554 -0.090 0.000 1.538 90 T HA -0.015 4.335 4.350 0.000 0.000 0.606 90 T C 0.220 174.901 174.700 -0.031 0.000 0.993 90 T CA 0.712 62.779 62.100 -0.055 0.000 3.089 90 T CB -0.087 68.750 68.868 -0.051 0.000 1.791 90 T HN 0.523 nan 8.240 nan 0.000 0.388 91 V N 5.060 124.978 119.914 0.006 0.000 2.435 91 V HA 0.644 4.764 4.120 0.000 0.000 0.290 91 V C 0.885 176.990 176.094 0.018 0.000 1.030 91 V CA -0.383 61.945 62.300 0.046 0.000 0.881 91 V CB 1.911 33.825 31.823 0.152 0.000 0.983 91 V HN 1.209 nan 8.190 nan 0.000 0.445 92 T N 1.328 115.876 114.554 -0.010 0.000 2.804 92 T HA 0.491 4.841 4.350 0.000 0.000 0.272 92 T C 1.025 175.692 174.700 -0.055 0.000 0.986 92 T CA -0.313 61.773 62.100 -0.024 0.000 0.999 92 T CB 1.421 70.274 68.868 -0.024 0.000 1.307 92 T HN 0.150 nan 8.240 nan 0.000 0.586 93 V N 0.459 120.359 119.914 -0.023 0.000 2.591 93 V HA -0.030 4.090 4.120 0.000 0.000 0.249 93 V C 2.410 178.485 176.094 -0.033 0.000 1.053 93 V CA 1.379 63.677 62.300 -0.003 0.000 1.068 93 V CB -1.272 30.581 31.823 0.051 0.000 0.689 93 V HN 0.886 nan 8.190 nan 0.000 0.462 94 E N 0.171 120.353 120.200 -0.030 0.000 2.501 94 E HA -0.182 4.168 4.350 0.000 0.000 0.203 94 E C 1.864 178.429 176.600 -0.060 0.000 1.072 94 E CA 0.740 57.127 56.400 -0.021 0.000 0.885 94 E CB -0.247 29.445 29.700 -0.013 0.000 0.813 94 E HN 0.522 nan 8.360 nan 0.000 0.556 95 I N 0.195 120.660 120.570 -0.176 0.000 2.394 95 I HA -0.164 4.006 4.170 0.000 0.000 0.251 95 I C 0.559 176.535 176.117 -0.235 0.000 1.136 95 I CA 0.932 62.072 61.300 -0.266 0.000 1.425 95 I CB -0.036 37.680 38.000 -0.473 0.000 1.079 95 I HN -0.066 nan 8.210 nan 0.000 0.425 96 F N 1.092 121.039 119.950 -0.005 0.000 2.399 96 F HA 0.473 5.000 4.527 0.000 0.000 0.334 96 F C 0.475 176.274 175.800 -0.003 0.000 1.097 96 F CA -1.093 56.900 58.000 -0.012 0.000 1.076 96 F CB 0.542 39.529 39.000 -0.022 0.000 1.162 96 F HN -0.239 nan 8.300 nan 0.000 0.495 97 K N 3.094 123.613 120.400 0.199 0.000 2.345 97 K HA 0.387 4.707 4.320 0.000 0.000 0.255 97 K C -2.757 173.888 176.600 0.076 0.000 0.934 97 K CA -2.039 54.312 56.287 0.107 0.000 0.801 97 K CB 1.844 34.388 32.500 0.073 0.000 1.137 97 K HN 0.201 nan 8.250 nan 0.000 0.424 98 P HA -0.209 nan 4.420 nan 0.000 0.258 98 P C 0.633 177.944 177.300 0.019 0.000 1.136 98 P CA 1.604 64.722 63.100 0.030 0.000 0.761 98 P CB 0.127 31.843 31.700 0.026 0.000 0.724 99 G N 1.966 110.768 108.800 0.003 0.000 2.218 99 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 99 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 99 G C 0.124 175.018 174.900 -0.010 0.000 0.994 99 G CA -0.391 44.708 45.100 -0.002 0.000 0.637 99 G HN 0.531 nan 8.290 nan 0.000 0.505 100 E N 0.453 120.647 120.200 -0.011 0.000 2.376 100 E HA 0.590 4.940 4.350 0.000 0.000 0.254 100 E C 0.239 176.795 176.600 -0.075 0.000 1.213 100 E CA -0.434 55.953 56.400 -0.021 0.000 0.945 100 E CB 0.597 30.306 29.700 0.016 0.000 1.057 100 E HN 0.240 nan 8.360 nan 0.000 0.479 101 R N 0.790 121.241 120.500 -0.082 0.000 2.437 101 R HA 0.399 4.739 4.340 0.000 0.000 0.310 101 R C -0.574 175.629 176.300 -0.161 0.000 0.955 101 R CA -0.589 55.447 56.100 -0.108 0.000 0.851 101 R CB 1.412 31.672 30.300 -0.065 0.000 1.161 101 R HN 0.378 nan 8.270 nan 0.000 0.446 102 V N -1.564 118.220 119.914 -0.216 0.000 3.046 102 V HA 0.569 4.689 4.120 0.000 0.000 0.316 102 V C -0.716 175.277 176.094 -0.168 0.000 1.104 102 V CA -1.114 61.027 62.300 -0.264 0.000 1.006 102 V CB 2.643 34.169 31.823 -0.495 0.000 1.058 102 V HN 0.512 nan 8.190 nan 0.000 0.440 103 D N 1.516 121.833 120.400 -0.138 0.000 2.344 103 D HA 0.610 5.250 4.640 0.000 0.000 0.239 103 D C -0.670 175.577 176.300 -0.088 0.000 1.064 103 D CA -0.042 53.904 54.000 -0.089 0.000 0.829 103 D CB 2.010 42.776 40.800 -0.057 0.000 1.129 103 D HN 0.520 nan 8.370 nan 0.000 0.506 104 V N 2.071 121.936 119.914 -0.080 0.000 2.435 104 V HA 0.447 4.567 4.120 0.000 0.000 0.290 104 V C 0.463 176.524 176.094 -0.055 0.000 1.030 104 V CA -0.444 61.813 62.300 -0.071 0.000 0.881 104 V CB 1.954 33.731 31.823 -0.076 0.000 0.983 104 V HN 0.456 nan 8.190 nan 0.000 0.445 105 T N 3.717 118.240 114.554 -0.052 0.000 2.779 105 T HA 0.742 5.092 4.350 0.000 0.000 0.280 105 T C 0.308 174.974 174.700 -0.056 0.000 0.987 105 T CA -0.154 61.917 62.100 -0.048 0.000 0.966 105 T CB 1.532 70.375 68.868 -0.041 0.000 0.933 105 T HN 1.034 nan 8.240 nan 0.000 0.442 106 G N 1.075 109.841 108.800 -0.056 0.000 3.022 106 G HA2 0.621 4.581 3.960 0.000 0.000 0.284 106 G HA3 0.621 4.581 3.960 0.000 0.000 0.284 106 G C -1.137 173.726 174.900 -0.061 0.000 1.375 106 G CA -0.622 44.441 45.100 -0.062 0.000 0.902 106 G HN 0.509 nan 8.290 nan 0.000 0.538 107 T N 1.446 115.962 114.554 -0.063 0.000 2.963 107 T HA 0.481 4.831 4.350 0.000 0.000 0.343 107 T C 0.592 175.247 174.700 -0.074 0.000 1.146 107 T CA -0.198 61.862 62.100 -0.066 0.000 1.016 107 T CB 0.409 69.241 68.868 -0.060 0.000 1.046 107 T HN 0.988 nan 8.240 nan 0.000 0.496 108 S N 3.722 119.369 115.700 -0.088 0.000 2.571 108 S HA -0.007 4.463 4.470 0.000 0.000 0.298 108 S C 0.195 174.725 174.600 -0.117 0.000 1.280 108 S CA -0.232 57.899 58.200 -0.114 0.000 1.052 108 S CB 0.066 63.172 63.200 -0.157 0.000 0.799 108 S HN 0.575 nan 8.310 nan 0.000 0.501 109 K N 2.043 122.371 120.400 -0.120 0.000 2.447 109 K HA 0.182 4.502 4.320 0.000 0.000 0.281 109 K C 0.859 177.380 176.600 -0.132 0.000 1.031 109 K CA 0.464 56.689 56.287 -0.104 0.000 1.019 109 K CB 0.055 32.500 32.500 -0.093 0.000 0.918 109 K HN 0.787 nan 8.250 nan 0.000 0.476 110 G N 2.902 111.655 108.800 -0.077 0.000 2.367 110 G HA2 -0.023 3.937 3.960 0.000 0.000 0.280 110 G HA3 -0.023 3.937 3.960 0.000 0.000 0.280 110 G C 0.338 175.184 174.900 -0.091 0.000 1.175 110 G CA -0.413 44.658 45.100 -0.047 0.000 1.001 110 G HN 0.623 nan 8.290 nan 0.000 0.437 111 R N 2.232 122.649 120.500 -0.138 0.000 2.346 111 R HA 0.220 4.560 4.340 0.000 0.000 0.225 111 R C 1.828 178.081 176.300 -0.078 0.000 0.987 111 R CA 0.669 56.717 56.100 -0.086 0.000 1.106 111 R CB -0.172 30.105 30.300 -0.039 0.000 1.090 111 R HN 0.909 nan 8.270 nan 0.000 0.502 112 G N 1.234 109.917 108.800 -0.195 0.000 2.601 112 G HA2 -0.364 3.596 3.960 0.000 0.000 0.261 112 G HA3 -0.364 3.596 3.960 0.000 0.000 0.261 112 G C -0.255 174.519 174.900 -0.210 0.000 1.289 112 G CA -0.221 44.733 45.100 -0.243 0.000 0.920 112 G HN 0.411 nan 8.290 nan 0.000 0.571 113 F N 2.799 122.618 119.950 -0.217 0.000 2.679 113 F HA 0.509 5.036 4.527 0.000 0.000 0.351 113 F C 1.246 176.979 175.800 -0.112 0.000 1.279 113 F CA 0.013 57.923 58.000 -0.149 0.000 1.227 113 F CB -0.601 38.336 39.000 -0.105 0.000 1.623 113 F HN 0.780 nan 8.300 nan 0.000 0.666 114 A N 3.737 126.647 122.820 0.150 0.000 2.440 114 A HA 0.507 4.827 4.320 0.000 0.000 0.251 114 A C 0.656 178.283 177.584 0.072 0.000 1.089 114 A CA 0.119 52.206 52.037 0.083 0.000 0.779 114 A CB 0.150 19.174 19.000 0.039 0.000 1.022 114 A HN 0.753 nan 8.150 nan 0.000 0.492 115 G N 0.063 108.877 108.800 0.024 0.000 2.537 115 G HA2 0.467 4.427 3.960 0.000 0.000 0.273 115 G HA3 0.467 4.427 3.960 0.000 0.000 0.273 115 G C 0.283 175.107 174.900 -0.128 0.000 1.189 115 G CA 0.054 45.147 45.100 -0.011 0.000 0.881 115 G HN 1.415 nan 8.290 nan 0.000 0.535 116 V N 2.724 122.554 119.914 -0.140 0.000 3.139 116 V HA 0.336 4.456 4.120 0.000 0.000 0.307 116 V C 0.963 176.979 176.094 -0.129 0.000 1.095 116 V CA 0.774 62.935 62.300 -0.232 0.000 1.160 116 V CB 0.703 32.320 31.823 -0.342 0.000 1.003 116 V HN 1.315 nan 8.190 nan 0.000 0.489 117 M N 4.228 123.786 119.600 -0.069 0.000 2.812 117 M HA -0.139 4.341 4.480 0.000 0.000 0.187 117 M C 0.195 176.490 176.300 -0.008 0.000 1.037 117 M CA 1.511 56.855 55.300 0.074 0.000 0.675 117 M CB -1.089 31.578 32.600 0.112 0.000 1.329 117 M HN 1.049 nan 8.290 nan 0.000 0.802 118 K N -0.198 120.160 120.400 -0.071 0.000 0.935 118 K HA 0.031 4.351 4.320 0.000 0.000 0.060 118 K C 0.519 176.921 176.600 -0.329 0.000 2.436 118 K CA 0.794 57.020 56.287 -0.103 0.000 0.971 118 K CB -0.617 31.840 32.500 -0.072 0.000 2.719 118 K HN 0.665 nan 8.250 nan 0.000 0.315 119 R N -0.667 119.499 120.500 -0.557 0.000 2.404 119 R HA 0.204 4.544 4.340 0.000 0.000 0.237 119 R C 0.355 176.037 176.300 -1.029 0.000 0.907 119 R CA 0.460 55.821 56.100 -1.231 0.000 1.063 119 R CB 0.372 29.965 30.300 -1.180 0.000 1.134 119 R HN 0.292 nan 8.270 nan 0.000 0.529 120 W N -0.309 120.794 121.300 -0.329 0.000 1.583 120 W HA 0.215 4.875 4.660 -0.000 0.000 0.214 120 W C -0.182 176.368 176.519 0.052 0.000 0.808 120 W CA -0.312 56.929 57.345 -0.173 0.000 0.964 120 W CB 0.635 29.877 29.460 -0.362 0.000 0.909 120 W HN 0.081 nan 8.180 nan 0.000 0.503 121 N N -0.183 118.662 118.700 0.243 0.000 2.782 121 N HA -0.218 4.522 4.740 0.000 0.000 0.251 121 N C -0.307 175.413 175.510 0.350 0.000 1.101 121 N CA 0.527 53.719 53.050 0.236 0.000 0.764 121 N CB -1.747 36.855 38.487 0.192 0.000 1.122 121 N HN -0.072 nan 8.380 nan 0.000 0.561 122 F N 0.751 120.764 119.950 0.105 0.000 2.586 122 F HA 0.191 4.718 4.527 -0.000 0.000 0.344 122 F C 1.982 177.818 175.800 0.060 0.000 1.188 122 F CA 0.069 58.117 58.000 0.079 0.000 1.359 122 F CB 0.137 39.193 39.000 0.093 0.000 1.129 122 F HN 0.164 nan 8.300 nan 0.000 0.609 123 A N 2.008 124.909 122.820 0.136 0.000 2.066 123 A HA 0.316 4.636 4.320 0.000 0.000 0.218 123 A C 1.769 179.429 177.584 0.126 0.000 1.157 123 A CA 1.222 53.313 52.037 0.091 0.000 0.670 123 A CB -1.191 17.821 19.000 0.021 0.000 0.804 123 A HN 1.369 nan 8.150 nan 0.000 0.453 124 G N -1.650 107.257 108.800 0.177 0.000 2.543 124 G HA2 0.210 4.170 3.960 0.000 0.000 0.286 124 G HA3 0.210 4.170 3.960 0.000 0.000 0.286 124 G C 0.641 175.632 174.900 0.152 0.000 1.153 124 G CA 0.155 45.364 45.100 0.181 0.000 0.968 124 G HN 1.891 nan 8.290 nan 0.000 0.544 125 G N -0.983 107.911 108.800 0.157 0.000 2.721 125 G HA2 0.726 4.686 3.960 0.000 0.000 0.296 125 G HA3 0.726 4.686 3.960 0.000 0.000 0.296 125 G C -3.311 171.691 174.900 0.170 0.000 1.383 125 G CA -0.037 45.151 45.100 0.147 0.000 0.788 125 G HN 0.694 nan 8.290 nan 0.000 0.500 126 P HA 0.262 nan 4.420 nan 0.000 0.275 126 P C -0.138 177.338 177.300 0.294 0.000 1.276 126 P CA -0.228 62.984 63.100 0.186 0.000 0.782 126 P CB 1.148 32.940 31.700 0.152 0.000 0.851 127 D N 0.570 121.108 120.400 0.230 0.000 2.271 127 D HA -0.111 4.529 4.640 0.000 0.000 0.207 127 D C 0.985 177.458 176.300 0.288 0.000 0.983 127 D CA 1.409 55.530 54.000 0.202 0.000 0.878 127 D CB 0.227 41.058 40.800 0.051 0.000 0.920 127 D HN 0.472 nan 8.370 nan 0.000 0.479 128 S N -3.407 112.412 115.700 0.199 0.000 2.873 128 S HA 0.394 4.864 4.470 0.000 0.000 0.303 128 S C 0.021 174.715 174.600 0.158 0.000 1.222 128 S CA -0.193 58.081 58.200 0.123 0.000 0.923 128 S CB 1.269 64.455 63.200 -0.022 0.000 1.286 128 S HN 0.233 nan 8.310 nan 0.000 0.571 129 H N -0.839 118.251 119.070 0.033 0.000 3.642 129 H HA -0.057 4.499 4.556 0.000 0.000 0.185 129 H C 0.282 175.617 175.328 0.012 0.000 0.992 129 H CA 1.075 57.135 56.048 0.019 0.000 1.216 129 H CB -1.235 28.541 29.762 0.024 0.000 1.055 129 H HN 1.534 nan 8.280 nan 0.000 0.351 130 G N -0.913 107.964 108.800 0.127 0.000 2.318 130 G HA2 0.497 4.457 3.960 0.000 0.000 0.306 130 G HA3 0.497 4.457 3.960 0.000 0.000 0.306 130 G C -0.242 174.679 174.900 0.035 0.000 1.696 130 G CA -0.369 44.770 45.100 0.065 0.000 0.905 130 G HN 0.942 nan 8.290 nan 0.000 0.700 131 A N 1.870 124.706 122.820 0.028 0.000 1.646 131 A HA -0.142 4.178 4.320 0.000 0.000 0.243 131 A C 1.225 178.804 177.584 -0.009 0.000 1.137 131 A CA 1.639 53.693 52.037 0.028 0.000 0.841 131 A CB -1.504 17.494 19.000 -0.003 0.000 1.098 131 A HN 2.400 nan 8.150 nan 0.000 0.302 132 H N -0.468 118.481 119.070 -0.202 0.000 2.601 132 H HA 0.025 4.581 4.556 0.000 0.000 0.289 132 H C 1.300 176.330 175.328 -0.497 0.000 1.102 132 H CA 0.841 56.544 56.048 -0.574 0.000 1.214 132 H CB -0.056 29.470 29.762 -0.393 0.000 1.306 132 H HN 0.741 nan 8.280 nan 0.000 0.635 133 K N 1.178 121.416 120.400 -0.271 0.000 2.097 133 K HA -0.075 4.245 4.320 0.000 0.000 0.206 133 K C 1.114 177.570 176.600 -0.240 0.000 1.049 133 K CA 1.333 57.473 56.287 -0.244 0.000 0.933 133 K CB 0.144 32.557 32.500 -0.144 0.000 0.717 133 K HN 0.537 nan 8.250 nan 0.000 0.442 134 I N -0.548 119.887 120.570 -0.225 0.000 3.137 134 I HA 0.171 4.341 4.170 0.000 0.000 0.343 134 I C 0.599 176.777 176.117 0.101 0.000 1.394 134 I CA -0.261 60.974 61.300 -0.108 0.000 0.952 134 I CB -0.781 37.104 38.000 -0.192 0.000 1.921 134 I HN 0.026 nan 8.210 nan 0.000 0.530 135 H N 3.335 122.492 119.070 0.144 0.000 2.254 135 H HA -0.006 4.550 4.556 -0.000 0.000 0.294 135 H C 0.689 176.095 175.328 0.131 0.000 1.071 135 H CA 1.915 58.038 56.048 0.126 0.000 1.228 135 H CB 0.117 29.931 29.762 0.087 0.000 1.358 135 H HN 0.511 nan 8.280 nan 0.000 0.495 136 R N 1.101 121.759 120.500 0.262 0.000 3.351 136 R HA 0.133 4.473 4.340 0.000 0.000 0.296 136 R C -0.159 176.163 176.300 0.038 0.000 1.427 136 R CA -0.136 56.037 56.100 0.120 0.000 1.257 136 R CB 0.218 30.539 30.300 0.036 0.000 1.378 136 R HN 0.355 nan 8.270 nan 0.000 0.610 137 H N 1.036 120.173 119.070 0.112 0.000 2.488 137 H HA 0.117 4.673 4.556 0.000 0.000 0.347 137 H C -1.247 174.180 175.328 0.165 0.000 1.174 137 H CA -1.765 54.347 56.048 0.107 0.000 1.307 137 H CB 1.810 31.614 29.762 0.070 0.000 1.517 137 H HN -0.006 nan 8.280 nan 0.000 0.554 138 P HA -0.077 nan 4.420 nan 0.000 0.220 138 P C 0.812 178.297 177.300 0.309 0.000 1.148 138 P CA 1.497 64.822 63.100 0.374 0.000 0.803 138 P CB 0.910 32.779 31.700 0.282 0.000 0.782 139 G N -0.026 108.910 108.800 0.226 0.000 2.496 139 G HA2 -0.225 3.735 3.960 0.000 0.000 0.243 139 G HA3 -0.225 3.735 3.960 0.000 0.000 0.243 139 G C -0.192 174.771 174.900 0.106 0.000 1.176 139 G CA 0.060 45.239 45.100 0.131 0.000 0.940 139 G HN 0.569 nan 8.290 nan 0.000 0.573 140 S N -0.037 115.704 115.700 0.068 0.000 2.603 140 S HA 0.601 5.071 4.470 0.000 0.000 0.268 140 S C 1.408 176.053 174.600 0.075 0.000 1.317 140 S CA 0.400 58.632 58.200 0.053 0.000 1.012 140 S CB 0.647 63.862 63.200 0.025 0.000 0.926 140 S HN 1.701 nan 8.310 nan 0.000 0.539 141 I N 0.183 120.787 120.570 0.058 0.000 4.310 141 I HA 0.587 4.757 4.170 0.000 0.000 0.328 141 I C 0.390 176.514 176.117 0.011 0.000 1.406 141 I CA -0.416 60.923 61.300 0.065 0.000 1.174 141 I CB 0.067 38.109 38.000 0.070 0.000 1.279 141 I HN 0.668 nan 8.210 nan 0.000 0.471 142 G N 0.770 109.563 108.800 -0.012 0.000 2.570 142 G HA2 0.351 4.311 3.960 0.000 0.000 0.310 142 G HA3 0.351 4.311 3.960 0.000 0.000 0.310 142 G C -1.298 173.570 174.900 -0.053 0.000 1.266 142 G CA -0.333 44.722 45.100 -0.075 0.000 0.825 142 G HN 0.192 nan 8.290 nan 0.000 0.483 143 N N -1.351 117.300 118.700 -0.081 0.000 2.205 143 N HA 0.485 5.225 4.740 0.000 0.000 0.214 143 N C 0.702 176.188 175.510 -0.040 0.000 1.196 143 N CA -0.535 52.486 53.050 -0.048 0.000 1.092 143 N CB 0.630 39.087 38.487 -0.050 0.000 1.422 143 N HN 0.220 nan 8.380 nan 0.000 0.483 144 R N -0.116 120.358 120.500 -0.043 0.000 3.519 144 R HA 0.288 4.628 4.340 0.000 0.000 0.158 144 R C 0.333 176.612 176.300 -0.035 0.000 0.806 144 R CA -0.500 55.580 56.100 -0.033 0.000 0.586 144 R CB -0.408 29.879 30.300 -0.022 0.000 1.172 144 R HN -0.045 nan 8.270 nan 0.000 0.358 145 K N 1.540 121.924 120.400 -0.026 0.000 2.211 145 K HA -0.042 4.278 4.320 0.000 0.000 0.204 145 K C 0.319 176.904 176.600 -0.026 0.000 1.047 145 K CA 1.398 57.672 56.287 -0.023 0.000 0.935 145 K CB -0.365 32.126 32.500 -0.016 0.000 0.728 145 K HN 0.653 nan 8.250 nan 0.000 0.452 146 T N -1.107 113.431 114.554 -0.027 0.000 2.809 146 T HA 0.319 4.669 4.350 0.000 0.000 0.284 146 T C -1.728 172.947 174.700 -0.042 0.000 0.992 146 T CA -1.669 60.415 62.100 -0.027 0.000 0.957 146 T CB 2.329 71.189 68.868 -0.013 0.000 0.942 146 T HN -0.131 nan 8.240 nan 0.000 0.439 147 P HA 0.135 nan 4.420 nan 0.000 0.225 147 P C 1.103 178.368 177.300 -0.058 0.000 1.156 147 P CA 0.833 63.898 63.100 -0.057 0.000 0.787 147 P CB -0.365 31.285 31.700 -0.084 0.000 0.802 148 G N 1.469 110.226 108.800 -0.072 0.000 2.289 148 G HA2 -0.221 3.739 3.960 0.000 0.000 0.280 148 G HA3 -0.221 3.739 3.960 0.000 0.000 0.280 148 G C 0.047 174.909 174.900 -0.064 0.000 1.089 148 G CA 0.337 45.403 45.100 -0.058 0.000 0.939 148 G HN 0.772 nan 8.290 nan 0.000 0.499 149 R N -3.031 117.411 120.500 -0.098 0.000 2.835 149 R HA 0.679 5.019 4.340 0.000 0.000 0.271 149 R C -1.640 174.562 176.300 -0.163 0.000 1.013 149 R CA -0.879 55.164 56.100 -0.095 0.000 0.876 149 R CB 0.856 31.113 30.300 -0.071 0.000 1.348 149 R HN 0.472 nan 8.270 nan 0.000 0.453 150 V N 1.640 121.474 119.914 -0.133 0.000 2.487 150 V HA 0.356 4.476 4.120 0.000 0.000 0.298 150 V C -0.812 175.220 176.094 -0.103 0.000 1.028 150 V CA -0.924 61.273 62.300 -0.172 0.000 0.860 150 V CB 1.148 32.930 31.823 -0.068 0.000 0.991 150 V HN 0.554 nan 8.190 nan 0.000 0.427 151 Y N 2.999 123.301 120.300 0.003 0.000 3.083 151 Y HA -0.164 4.386 4.550 0.000 0.000 0.350 151 Y C 1.579 177.479 175.900 0.000 0.000 1.266 151 Y CA 0.566 58.664 58.100 -0.003 0.000 1.594 151 Y CB 0.076 38.530 38.460 -0.011 0.000 1.179 151 Y HN 0.751 nan 8.280 nan 0.000 0.602 152 K N 2.145 122.645 120.400 0.167 0.000 2.281 152 K HA -0.078 4.242 4.320 0.000 0.000 0.203 152 K C 1.570 178.217 176.600 0.079 0.000 1.046 152 K CA 1.569 57.912 56.287 0.093 0.000 0.938 152 K CB -0.229 32.312 32.500 0.068 0.000 0.737 152 K HN 0.860 nan 8.250 nan 0.000 0.458 153 G N -0.081 108.769 108.800 0.083 0.000 3.575 153 G HA2 0.036 3.996 3.960 0.000 0.000 0.273 153 G HA3 0.036 3.996 3.960 0.000 0.000 0.273 153 G C -0.475 174.442 174.900 0.028 0.000 1.053 153 G CA -0.551 44.574 45.100 0.041 0.000 0.803 153 G HN 0.164 nan 8.290 nan 0.000 0.528 154 K N 1.744 122.192 120.400 0.079 0.000 2.586 154 K HA -0.047 4.273 4.320 0.000 0.000 0.280 154 K C 0.367 176.967 176.600 -0.001 0.000 0.972 154 K CA 0.563 56.891 56.287 0.068 0.000 1.040 154 K CB 0.327 32.897 32.500 0.117 0.000 0.870 154 K HN 0.017 nan 8.250 nan 0.000 0.497 155 K N 5.605 125.936 120.400 -0.116 0.000 2.310 155 K HA 0.141 4.461 4.320 0.000 0.000 0.290 155 K C 0.014 176.607 176.600 -0.011 0.000 1.077 155 K CA 0.139 56.212 56.287 -0.355 0.000 0.922 155 K CB 0.593 32.464 32.500 -1.048 0.000 1.057 155 K HN 0.558 nan 8.250 nan 0.000 0.479 156 M N 0.763 120.537 119.600 0.290 0.000 2.660 156 M HA 0.527 5.007 4.480 0.000 0.000 0.276 156 M C -0.295 176.112 176.300 0.179 0.000 1.044 156 M CA -1.110 54.300 55.300 0.183 0.000 0.901 156 M CB 1.275 33.955 32.600 0.133 0.000 1.648 156 M HN 0.481 nan 8.290 nan 0.000 0.520 157 A N -0.266 122.601 122.820 0.079 0.000 2.312 157 A HA 0.896 5.216 4.320 0.000 0.000 0.328 157 A C -0.093 177.436 177.584 -0.091 0.000 1.158 157 A CA 0.119 52.169 52.037 0.021 0.000 0.821 157 A CB 1.110 20.203 19.000 0.154 0.000 1.170 157 A HN 0.951 nan 8.150 nan 0.000 0.490 158 G N -0.135 108.466 108.800 -0.333 0.000 2.435 158 G HA2 0.353 4.313 3.960 0.000 0.000 0.228 158 G HA3 0.353 4.313 3.960 0.000 0.000 0.228 158 G C -1.090 173.469 174.900 -0.567 0.000 1.198 158 G CA -0.587 44.044 45.100 -0.783 0.000 0.948 158 G HN 0.940 nan 8.290 nan 0.000 0.487 159 H N -0.089 118.706 119.070 -0.459 0.000 2.815 159 H HA 0.480 5.036 4.556 0.000 0.000 0.350 159 H C -1.456 173.810 175.328 -0.104 0.000 1.080 159 H CA 0.558 56.466 56.048 -0.234 0.000 1.433 159 H CB 0.628 30.284 29.762 -0.176 0.000 1.432 159 H HN 0.528 nan 8.280 nan 0.000 0.592 160 Y N 3.460 123.820 120.300 0.100 0.000 2.323 160 Y HA 0.401 4.951 4.550 0.000 0.000 0.322 160 Y C -0.268 175.661 175.900 0.047 0.000 1.133 160 Y CA 0.378 58.466 58.100 -0.020 0.000 1.093 160 Y CB 0.606 38.949 38.460 -0.195 0.000 1.203 160 Y HN 1.030 nan 8.280 nan 0.000 0.427 161 G N 2.761 111.445 108.800 -0.194 0.000 2.483 161 G HA2 0.366 4.326 3.960 0.000 0.000 0.521 161 G HA3 0.366 4.326 3.960 0.000 0.000 0.521 161 G C 0.100 174.966 174.900 -0.055 0.000 1.278 161 G CA -0.231 44.704 45.100 -0.275 0.000 0.965 161 G HN 2.017 nan 8.290 nan 0.000 0.504 162 A N -0.787 121.992 122.820 -0.068 0.000 2.745 162 A HA 0.162 4.482 4.320 0.000 0.000 0.296 162 A C 0.592 178.121 177.584 -0.091 0.000 1.500 162 A CA 3.280 55.294 52.037 -0.039 0.000 0.766 162 A CB -1.961 17.073 19.000 0.056 0.000 1.030 162 A HN 2.249 nan 8.150 nan 0.000 0.489 163 E N -1.163 118.977 120.200 -0.100 0.000 2.392 163 E HA 0.659 5.009 4.350 0.000 0.000 0.269 163 E C -0.032 176.523 176.600 -0.075 0.000 0.924 163 E CA -1.393 54.949 56.400 -0.097 0.000 0.784 163 E CB 1.068 30.712 29.700 -0.094 0.000 1.292 163 E HN 0.426 nan 8.360 nan 0.000 0.447 164 R N 1.369 121.832 120.500 -0.062 0.000 2.421 164 R HA 0.210 4.550 4.340 0.000 0.000 0.305 164 R C -1.228 175.046 176.300 -0.043 0.000 1.039 164 R CA -0.051 56.019 56.100 -0.050 0.000 1.003 164 R CB 0.393 30.668 30.300 -0.042 0.000 0.959 164 R HN 0.401 nan 8.270 nan 0.000 0.427 165 V N 4.463 124.350 119.914 -0.045 0.000 2.482 165 V HA 0.199 4.319 4.120 0.000 0.000 0.295 165 V C -0.466 175.607 176.094 -0.036 0.000 1.026 165 V CA -0.658 61.619 62.300 -0.038 0.000 0.856 165 V CB 2.128 33.923 31.823 -0.048 0.000 1.001 165 V HN 0.789 nan 8.190 nan 0.000 0.424 166 T N 4.272 118.809 114.554 -0.028 0.000 3.029 166 T HA 0.266 4.616 4.350 0.000 0.000 0.346 166 T C -0.132 174.552 174.700 -0.027 0.000 1.211 166 T CA -0.111 61.971 62.100 -0.030 0.000 1.009 166 T CB 1.098 69.951 68.868 -0.025 0.000 1.084 166 T HN 0.485 nan 8.240 nan 0.000 0.536 167 V N 5.800 125.695 119.914 -0.033 0.000 2.637 167 V HA 0.402 4.522 4.120 0.000 0.000 0.296 167 V C 0.050 176.122 176.094 -0.037 0.000 1.046 167 V CA -0.051 62.231 62.300 -0.030 0.000 1.066 167 V CB 0.353 32.156 31.823 -0.034 0.000 0.968 167 V HN 0.764 nan 8.190 nan 0.000 0.483 168 M N 4.797 124.378 119.600 -0.031 0.000 2.613 168 M HA 0.380 4.860 4.480 0.000 0.000 0.301 168 M C 0.618 176.892 176.300 -0.042 0.000 1.205 168 M CA -0.614 54.664 55.300 -0.036 0.000 0.950 168 M CB 0.938 33.523 32.600 -0.026 0.000 1.585 168 M HN 0.851 nan 8.290 nan 0.000 0.490 169 N N 1.458 120.129 118.700 -0.049 0.000 2.652 169 N HA -0.184 4.556 4.740 0.000 0.000 0.281 169 N C -2.042 173.431 175.510 -0.060 0.000 1.084 169 N CA 0.186 53.204 53.050 -0.053 0.000 0.775 169 N CB -0.649 37.816 38.487 -0.037 0.000 0.923 169 N HN 0.400 nan 8.380 nan 0.000 0.558 170 L N 0.790 121.963 121.223 -0.083 0.000 2.344 170 L HA 0.432 4.772 4.340 0.000 0.000 0.272 170 L C 0.816 177.629 176.870 -0.094 0.000 1.035 170 L CA -0.357 54.434 54.840 -0.082 0.000 0.807 170 L CB 1.375 43.379 42.059 -0.090 0.000 1.237 170 L HN 0.285 nan 8.230 nan 0.000 0.442 171 E N 1.045 121.201 120.200 -0.075 0.000 2.200 171 E HA 0.237 4.587 4.350 0.000 0.000 0.283 171 E C -1.204 175.349 176.600 -0.079 0.000 1.015 171 E CA -0.665 55.693 56.400 -0.070 0.000 0.819 171 E CB 1.287 30.960 29.700 -0.045 0.000 1.081 171 E HN 0.341 nan 8.360 nan 0.000 0.397 172 V N 6.553 126.412 119.914 -0.091 0.000 2.364 172 V HA -0.049 4.071 4.120 0.000 0.000 0.252 172 V C 1.478 177.548 176.094 -0.040 0.000 1.075 172 V CA -0.007 62.243 62.300 -0.083 0.000 1.033 172 V CB 0.457 32.225 31.823 -0.093 0.000 1.116 172 V HN 0.673 nan 8.190 nan 0.000 0.488 173 V N 2.846 122.738 119.914 -0.037 0.000 2.392 173 V HA -0.113 4.007 4.120 0.000 0.000 0.249 173 V C 0.841 176.929 176.094 -0.009 0.000 1.059 173 V CA 2.130 64.417 62.300 -0.023 0.000 1.051 173 V CB -0.372 31.434 31.823 -0.028 0.000 0.658 173 V HN 1.048 nan 8.190 nan 0.000 0.455 174 D N -3.267 117.131 120.400 -0.003 0.000 2.807 174 D HA 0.289 4.929 4.640 0.000 0.000 0.279 174 D C -1.756 174.559 176.300 0.025 0.000 1.247 174 D CA -0.179 53.828 54.000 0.012 0.000 0.749 174 D CB 2.078 42.883 40.800 0.009 0.000 1.264 174 D HN -0.173 nan 8.370 nan 0.000 0.421 175 V N 2.095 122.030 119.914 0.036 0.000 2.612 175 V HA 0.540 4.660 4.120 0.000 0.000 0.301 175 V C -1.026 175.092 176.094 0.039 0.000 1.059 175 V CA -0.559 61.772 62.300 0.052 0.000 0.886 175 V CB 1.460 33.331 31.823 0.080 0.000 1.007 175 V HN 0.453 nan 8.190 nan 0.000 0.426 176 I N 10.516 131.108 120.570 0.036 0.000 2.377 176 I HA 0.403 4.573 4.170 0.000 0.000 0.282 176 I C -1.184 174.948 176.117 0.026 0.000 1.091 176 I CA -2.170 59.146 61.300 0.026 0.000 1.207 176 I CB 1.530 39.542 38.000 0.021 0.000 1.429 176 I HN 0.473 nan 8.210 nan 0.000 0.491 177 P HA -0.221 nan 4.420 nan 0.000 0.218 177 P C 1.075 178.380 177.300 0.008 0.000 1.148 177 P CA 1.362 64.472 63.100 0.017 0.000 0.822 177 P CB 0.249 31.957 31.700 0.013 0.000 0.784 178 E N 0.729 120.933 120.200 0.008 0.000 2.118 178 E HA -0.215 4.135 4.350 0.000 0.000 0.195 178 E C 1.791 178.392 176.600 0.001 0.000 0.992 178 E CA 1.223 57.625 56.400 0.003 0.000 0.804 178 E CB -0.603 29.099 29.700 0.004 0.000 0.741 178 E HN 0.164 nan 8.360 nan 0.000 0.458 179 E N -0.396 119.807 120.200 0.005 0.000 2.489 179 E HA 0.074 4.424 4.350 0.000 0.000 0.204 179 E C -0.247 176.357 176.600 0.007 0.000 1.006 179 E CA 0.153 56.555 56.400 0.004 0.000 0.936 179 E CB 0.513 30.218 29.700 0.008 0.000 1.002 179 E HN 0.225 nan 8.360 nan 0.000 0.488 180 N N -0.387 118.321 118.700 0.014 0.000 2.901 180 N HA -0.166 4.574 4.740 0.000 0.000 0.248 180 N C -1.060 174.478 175.510 0.046 0.000 1.044 180 N CA 0.361 53.425 53.050 0.024 0.000 0.847 180 N CB -1.174 37.317 38.487 0.007 0.000 1.127 180 N HN 0.098 nan 8.380 nan 0.000 0.562 181 L N 0.865 122.112 121.223 0.040 0.000 2.439 181 L HA 0.560 4.900 4.340 0.000 0.000 0.261 181 L C 0.319 177.221 176.870 0.053 0.000 1.153 181 L CA -0.100 54.766 54.840 0.044 0.000 0.808 181 L CB 0.704 42.780 42.059 0.029 0.000 1.126 181 L HN 0.193 nan 8.230 nan 0.000 0.460 182 L N 3.233 124.486 121.223 0.050 0.000 2.541 182 L HA 0.488 4.828 4.340 0.000 0.000 0.266 182 L C -1.465 175.416 176.870 0.018 0.000 0.966 182 L CA -0.493 54.378 54.840 0.051 0.000 0.871 182 L CB 1.324 43.435 42.059 0.087 0.000 1.232 182 L HN 0.265 nan 8.230 nan 0.000 0.408 183 L N 5.554 126.780 121.223 0.005 0.000 2.312 183 L HA 0.833 5.173 4.340 0.000 0.000 0.281 183 L C -0.029 176.821 176.870 -0.032 0.000 1.070 183 L CA -0.136 54.695 54.840 -0.015 0.000 0.805 183 L CB 1.730 43.780 42.059 -0.015 0.000 1.174 183 L HN 0.462 nan 8.230 nan 0.000 0.434 184 V N 0.948 120.836 119.914 -0.043 0.000 3.182 184 V HA 0.446 4.566 4.120 0.000 0.000 0.308 184 V C 0.092 176.154 176.094 -0.053 0.000 1.240 184 V CA -1.297 60.968 62.300 -0.059 0.000 1.063 184 V CB 1.865 33.642 31.823 -0.076 0.000 1.076 184 V HN 0.397 nan 8.190 nan 0.000 0.446 185 K N 1.985 122.352 120.400 -0.056 0.000 2.978 185 K HA 0.195 4.515 4.320 0.000 0.000 0.261 185 K C 1.336 177.909 176.600 -0.045 0.000 1.181 185 K CA 0.915 57.173 56.287 -0.048 0.000 1.164 185 K CB -0.891 31.582 32.500 -0.045 0.000 1.331 185 K HN 1.115 nan 8.250 nan 0.000 0.266 186 G N 2.189 110.962 108.800 -0.045 0.000 3.773 186 G HA2 -0.450 3.510 3.960 0.000 0.000 0.355 186 G HA3 -0.450 3.510 3.960 0.000 0.000 0.355 186 G C 0.426 175.303 174.900 -0.039 0.000 1.323 186 G CA 0.574 45.650 45.100 -0.041 0.000 1.103 186 G HN 0.704 nan 8.290 nan 0.000 0.716 187 A N 0.328 123.127 122.820 -0.035 0.000 2.509 187 A HA 0.451 4.771 4.320 0.000 0.000 0.282 187 A C 0.238 177.799 177.584 -0.038 0.000 1.159 187 A CA 1.397 53.414 52.037 -0.033 0.000 0.863 187 A CB -0.333 18.651 19.000 -0.027 0.000 1.029 187 A HN 2.043 nan 8.150 nan 0.000 0.542 188 V N 5.660 125.550 119.914 -0.040 0.000 2.668 188 V HA 0.511 4.631 4.120 0.000 0.000 0.304 188 V C -2.462 173.605 176.094 -0.045 0.000 1.071 188 V CA -1.945 60.328 62.300 -0.045 0.000 0.894 188 V CB 2.097 33.891 31.823 -0.048 0.000 1.008 188 V HN 0.721 nan 8.190 nan 0.000 0.425 189 P HA 0.122 nan 4.420 nan 0.000 0.278 189 P C 0.588 177.854 177.300 -0.056 0.000 1.271 189 P CA 2.028 65.095 63.100 -0.055 0.000 0.860 189 P CB 0.093 31.759 31.700 -0.056 0.000 0.864 190 G N 0.099 108.862 108.800 -0.062 0.000 2.774 190 G HA2 -0.168 3.792 3.960 0.000 0.000 0.279 190 G HA3 -0.168 3.792 3.960 0.000 0.000 0.279 190 G C -2.576 172.294 174.900 -0.050 0.000 1.372 190 G CA -0.281 44.784 45.100 -0.059 0.000 0.913 190 G HN 0.622 nan 8.290 nan 0.000 0.562 191 P HA 0.284 nan 4.420 nan 0.000 0.286 191 P C -0.228 177.055 177.300 -0.028 0.000 1.292 191 P CA -0.925 62.154 63.100 -0.034 0.000 0.842 191 P CB 0.964 32.645 31.700 -0.032 0.000 1.207 192 N N -1.188 117.500 118.700 -0.021 0.000 2.415 192 N HA 0.280 5.020 4.740 0.000 0.000 0.248 192 N C 1.021 176.526 175.510 -0.009 0.000 1.271 192 N CA 0.426 53.467 53.050 -0.014 0.000 0.913 192 N CB -0.262 38.219 38.487 -0.010 0.000 1.129 192 N HN 0.763 nan 8.380 nan 0.000 0.444 193 G N -0.403 108.398 108.800 0.000 0.000 2.168 193 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 193 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 193 G C 0.281 175.181 174.900 0.001 0.000 0.997 193 G CA 0.232 45.338 45.100 0.010 0.000 0.708 193 G HN 0.852 nan 8.290 nan 0.000 0.520 194 G N -1.211 107.580 108.800 -0.016 0.000 2.454 194 G HA2 0.732 4.692 3.960 0.000 0.000 0.329 194 G HA3 0.732 4.692 3.960 0.000 0.000 0.329 194 G C -0.301 174.562 174.900 -0.062 0.000 1.177 194 G CA -0.571 44.509 45.100 -0.034 0.000 0.951 194 G HN 0.992 nan 8.290 nan 0.000 0.485 195 L N 1.567 122.737 121.223 -0.089 0.000 2.367 195 L HA 0.595 4.935 4.340 0.000 0.000 0.275 195 L C 0.397 177.184 176.870 -0.139 0.000 1.129 195 L CA -0.032 54.715 54.840 -0.155 0.000 0.839 195 L CB 1.025 42.984 42.059 -0.168 0.000 1.133 195 L HN 0.554 nan 8.230 nan 0.000 0.453 196 V N 3.651 123.463 119.914 -0.171 0.000 3.156 196 V HA 0.710 4.830 4.120 0.000 0.000 0.311 196 V C -0.758 175.255 176.094 -0.135 0.000 1.208 196 V CA -0.798 61.429 62.300 -0.122 0.000 1.063 196 V CB 1.845 33.616 31.823 -0.086 0.000 1.098 196 V HN 0.952 nan 8.190 nan 0.000 0.452 197 I N 0.769 121.289 120.570 -0.084 0.000 2.667 197 I HA 0.697 4.867 4.170 0.000 0.000 0.288 197 I C -1.722 174.379 176.117 -0.026 0.000 1.267 197 I CA -0.519 60.747 61.300 -0.057 0.000 1.055 197 I CB 1.969 39.936 38.000 -0.056 0.000 1.294 197 I HN 0.593 nan 8.210 nan 0.000 0.429 198 V N 7.324 127.248 119.914 0.018 0.000 2.612 198 V HA 0.706 4.826 4.120 0.000 0.000 0.301 198 V C 0.135 176.284 176.094 0.091 0.000 1.046 198 V CA -0.477 61.837 62.300 0.022 0.000 0.946 198 V CB 1.885 33.731 31.823 0.038 0.000 1.003 198 V HN 0.826 nan 8.190 nan 0.000 0.459 199 R N 1.116 121.626 120.500 0.017 0.000 2.810 199 R HA 0.441 4.781 4.340 0.000 0.000 0.266 199 R C -1.077 175.222 176.300 -0.003 0.000 1.061 199 R CA -1.021 55.112 56.100 0.055 0.000 0.943 199 R CB 1.379 31.678 30.300 -0.002 0.000 1.237 199 R HN 0.793 nan 8.270 nan 0.000 0.459 200 E N 0.986 121.217 120.200 0.052 0.000 2.392 200 E HA 0.071 4.421 4.350 0.000 0.000 0.259 200 E C -0.447 176.141 176.600 -0.021 0.000 1.108 200 E CA -0.029 56.389 56.400 0.030 0.000 0.916 200 E CB 0.988 30.724 29.700 0.060 0.000 0.989 200 E HN 0.448 nan 8.360 nan 0.000 0.432 201 T N 0.323 114.856 114.554 -0.034 0.000 2.973 201 T HA 0.405 4.755 4.350 0.000 0.000 0.308 201 T C -0.647 174.045 174.700 -0.013 0.000 1.177 201 T CA -0.430 61.650 62.100 -0.034 0.000 0.938 201 T CB 0.277 69.117 68.868 -0.047 0.000 1.791 201 T HN 0.386 nan 8.240 nan 0.000 0.581 202 K N 0.493 120.886 120.400 -0.013 0.000 2.896 202 K HA 0.303 4.623 4.320 0.000 0.000 0.228 202 K C -0.234 176.362 176.600 -0.005 0.000 1.151 202 K CA -0.356 55.929 56.287 -0.004 0.000 1.035 202 K CB 0.933 33.432 32.500 -0.001 0.000 1.263 202 K HN 0.538 nan 8.250 nan 0.000 0.574 203 K N -1.061 119.337 120.400 -0.004 0.000 2.511 203 K HA 0.449 4.769 4.320 0.000 0.000 0.206 203 K C 1.028 177.628 176.600 0.000 0.000 1.333 203 K CA 0.256 56.540 56.287 -0.004 0.000 0.957 203 K CB 0.842 33.337 32.500 -0.008 0.000 1.172 203 K HN 0.177 nan 8.250 nan 0.000 0.547 204 A N 0.743 123.565 122.820 0.003 0.000 1.878 204 A HA 0.821 5.141 4.320 0.000 0.000 0.201 204 A C 0.328 177.918 177.584 0.010 0.000 1.831 204 A CA 0.567 52.608 52.037 0.007 0.000 1.050 204 A CB 0.502 19.506 19.000 0.008 0.000 1.063 204 A HN 0.449 nan 8.150 nan 0.000 0.588 205 A N 0.000 122.828 122.820 0.013 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486