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 1wvu_1_B DATA FIRST_RESID 32 DATA SEQUENCE cATAWSSSSV YTNGGTVSYN GRNYTAKWWT QNERPGTSDV WADKGAcGXX DATA SEQUENCE XXXXXXXXGF VVSEAQFNQM FPNRNAFYTY KGLTDALSAY PAFAKTGSDE DATA SEQUENCE VKKREAAAFL ANVSHETGGL FYIKEVNEAN YPHYcDTTQS YGcPAGQAAY DATA SEQUENCE YGRGPIQLSW NFNYKAAGDA LGINLLANPY LVEQDPAVAW KTGLWYWNSQ DATA SEQUENCE NGPGTMTPHN AIVNNAGFGE TIRSINGALE cNGGNPAQVQ SRINKFTQFT DATA SEQUENCE QILGTTTGPN LSc 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 32 c HA 0.000 nan 4.570 nan 0.000 0.325 32 c C 0.000 174.098 174.090 0.013 0.000 1.270 32 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 32 c CB 0.000 42.507 42.510 -0.005 0.000 2.134 33 A N 3.758 126.591 122.820 0.021 0.000 2.409 33 A HA 0.531 4.851 4.320 -0.000 0.000 0.246 33 A C 0.758 178.369 177.584 0.044 0.000 1.099 33 A CA 0.619 52.678 52.037 0.037 0.000 0.789 33 A CB 0.042 19.071 19.000 0.048 0.000 1.053 33 A HN 1.090 nan 8.150 nan 0.000 0.503 34 T N 1.771 116.359 114.554 0.057 0.000 2.849 34 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 34 T C 0.798 175.544 174.700 0.077 0.000 1.010 34 T CA 0.611 62.750 62.100 0.065 0.000 1.161 34 T CB -0.185 68.732 68.868 0.082 0.000 0.989 34 T HN 1.237 nan 8.240 nan 0.000 0.523 35 A N 3.688 126.551 122.820 0.072 0.000 2.587 35 A HA 0.095 4.415 4.320 -0.000 0.000 0.235 35 A C 0.274 177.945 177.584 0.145 0.000 1.044 35 A CA -0.406 51.693 52.037 0.103 0.000 0.754 35 A CB -0.277 18.775 19.000 0.086 0.000 0.968 35 A HN 0.931 nan 8.150 nan 0.000 0.509 36 W N 2.990 124.256 121.300 -0.058 0.000 2.293 36 W HA 0.309 4.968 4.660 -0.000 0.000 0.342 36 W C 0.477 177.028 176.519 0.054 0.000 1.274 36 W CA 1.405 58.683 57.345 -0.112 0.000 1.290 36 W CB 0.471 29.721 29.460 -0.350 0.000 1.176 36 W HN 0.700 nan 8.180 nan 0.000 0.570 37 S N 3.599 118.891 115.700 -0.680 0.000 2.561 37 S HA 0.275 4.744 4.470 -0.000 0.000 0.303 37 S C 0.925 174.763 174.600 -1.271 0.000 1.110 37 S CA -0.180 57.569 58.200 -0.750 0.000 1.034 37 S CB 1.264 64.281 63.200 -0.304 0.000 1.010 37 S HN 0.681 nan 8.310 nan 0.000 0.482 38 S N 3.947 118.883 115.700 -1.272 0.000 2.419 38 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 38 S C 1.840 176.258 174.600 -0.304 0.000 1.016 38 S CA 1.502 59.233 58.200 -0.780 0.000 0.974 38 S CB -0.573 62.425 63.200 -0.337 0.000 0.786 38 S HN 0.578 nan 8.310 nan 0.000 0.492 39 S N 1.678 117.212 115.700 -0.276 0.000 2.351 39 S HA 0.021 4.491 4.470 -0.000 0.000 0.220 39 S C 1.172 175.655 174.600 -0.196 0.000 1.035 39 S CA 0.826 58.920 58.200 -0.176 0.000 1.031 39 S CB -0.556 62.546 63.200 -0.163 0.000 0.928 39 S HN 0.615 nan 8.310 nan 0.000 0.433 40 S N 1.048 116.571 115.700 -0.294 0.000 2.563 40 S HA 0.157 4.627 4.470 -0.000 0.000 0.284 40 S C -0.217 174.092 174.600 -0.484 0.000 1.331 40 S CA -0.275 57.659 58.200 -0.443 0.000 1.047 40 S CB 0.751 63.528 63.200 -0.705 0.000 0.859 40 S HN 0.167 nan 8.310 nan 0.000 0.514 41 V N 4.475 124.064 119.914 -0.543 0.000 2.432 41 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 41 V C -0.795 174.829 176.094 -0.784 0.000 1.043 41 V CA -0.220 61.702 62.300 -0.630 0.000 0.925 41 V CB 0.119 31.526 31.823 -0.693 0.000 0.985 41 V HN 0.724 nan 8.190 nan 0.000 0.466 42 Y N 2.081 122.139 120.300 -0.404 0.000 2.549 42 Y HA 0.680 5.230 4.550 -0.000 0.000 0.339 42 Y C 0.568 176.220 175.900 -0.413 0.000 1.053 42 Y CA -0.645 57.291 58.100 -0.273 0.000 1.105 42 Y CB 2.280 40.721 38.460 -0.031 0.000 1.258 42 Y HN 0.490 nan 8.280 nan 0.000 0.478 43 T N 1.257 115.770 114.554 -0.068 0.000 2.906 43 T HA 0.172 4.522 4.350 -0.000 0.000 0.295 43 T C -0.735 173.967 174.700 0.003 0.000 1.075 43 T CA -1.062 61.014 62.100 -0.039 0.000 1.005 43 T CB 1.082 69.945 68.868 -0.009 0.000 1.136 43 T HN 0.702 nan 8.240 nan 0.000 0.498 44 N N 0.988 119.724 118.700 0.059 0.000 2.047 44 N HA -0.106 4.634 4.740 -0.000 0.000 0.292 44 N C 1.143 176.678 175.510 0.042 0.000 1.356 44 N CA 1.681 54.763 53.050 0.053 0.000 0.836 44 N CB -0.109 38.444 38.487 0.110 0.000 1.113 44 N HN 1.048 nan 8.380 nan 0.000 0.495 45 G N 2.058 110.872 108.800 0.023 0.000 2.213 45 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 45 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 45 G C 0.445 175.394 174.900 0.082 0.000 0.991 45 G CA 0.106 45.236 45.100 0.050 0.000 0.629 45 G HN 0.914 nan 8.290 nan 0.000 0.517 46 G N 0.292 109.154 108.800 0.104 0.000 2.398 46 G HA2 0.518 4.478 3.960 -0.000 0.000 0.246 46 G HA3 0.518 4.478 3.960 -0.000 0.000 0.246 46 G C -0.004 175.046 174.900 0.250 0.000 1.289 46 G CA 1.095 46.317 45.100 0.203 0.000 0.869 46 G HN 0.769 nan 8.290 nan 0.000 0.543 47 T N 0.944 115.636 114.554 0.230 0.000 2.812 47 T HA 0.565 4.914 4.350 -0.000 0.000 0.282 47 T C 0.223 174.996 174.700 0.122 0.000 0.990 47 T CA -0.447 61.765 62.100 0.187 0.000 0.960 47 T CB 1.507 70.447 68.868 0.120 0.000 0.948 47 T HN 0.934 nan 8.240 nan 0.000 0.438 48 V N 0.137 120.067 119.914 0.026 0.000 3.155 48 V HA 1.012 5.131 4.120 -0.000 0.000 0.313 48 V C -0.345 175.749 176.094 -0.000 0.000 1.162 48 V CA -1.175 61.085 62.300 -0.066 0.000 1.048 48 V CB 1.938 33.564 31.823 -0.329 0.000 1.092 48 V HN 0.952 nan 8.190 nan 0.000 0.447 49 S N 0.356 116.076 115.700 0.034 0.000 2.566 49 S HA 0.855 5.325 4.470 -0.000 0.000 0.298 49 S C -1.203 173.477 174.600 0.134 0.000 1.083 49 S CA -0.569 57.687 58.200 0.092 0.000 0.978 49 S CB 1.628 64.859 63.200 0.052 0.000 1.073 49 S HN 1.840 nan 8.310 nan 0.000 0.491 50 Y N 1.152 121.449 120.300 -0.004 0.000 2.333 50 Y HA 0.327 4.877 4.550 -0.000 0.000 0.319 50 Y C -0.692 175.194 175.900 -0.023 0.000 1.200 50 Y CA -0.418 57.623 58.100 -0.097 0.000 1.084 50 Y CB 0.707 38.924 38.460 -0.404 0.000 1.268 50 Y HN 1.002 nan 8.280 nan 0.000 0.422 51 N N 4.435 122.807 118.700 -0.546 0.000 2.699 51 N HA -0.178 4.562 4.740 -0.000 0.000 0.256 51 N C 0.806 176.240 175.510 -0.128 0.000 0.993 51 N CA 1.875 54.699 53.050 -0.376 0.000 0.759 51 N CB -0.855 37.340 38.487 -0.487 0.000 0.906 51 N HN 1.403 nan 8.380 nan 0.000 0.541 52 G N -1.373 107.381 108.800 -0.077 0.000 2.176 52 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.232 52 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.232 52 G C -0.006 174.877 174.900 -0.029 0.000 0.986 52 G CA 0.277 45.350 45.100 -0.045 0.000 0.643 52 G HN 0.537 nan 8.290 nan 0.000 0.522 53 R N -0.161 120.343 120.500 0.007 0.000 2.795 53 R HA 0.534 4.873 4.340 -0.000 0.000 0.275 53 R C -0.908 175.350 176.300 -0.070 0.000 0.981 53 R CA -1.106 54.950 56.100 -0.074 0.000 0.917 53 R CB 0.951 31.146 30.300 -0.175 0.000 1.202 53 R HN 0.085 nan 8.270 nan 0.000 0.469 54 N N 1.043 119.633 118.700 -0.183 0.000 2.515 54 N HA 0.300 5.039 4.740 -0.000 0.000 0.279 54 N C -1.152 174.105 175.510 -0.422 0.000 1.164 54 N CA 0.193 53.155 53.050 -0.146 0.000 0.982 54 N CB 0.684 39.125 38.487 -0.076 0.000 1.170 54 N HN 0.406 nan 8.380 nan 0.000 0.474 55 Y N -0.817 119.446 120.300 -0.061 0.000 2.441 55 Y HA 0.253 4.803 4.550 -0.000 0.000 0.334 55 Y C -0.267 175.737 175.900 0.174 0.000 1.061 55 Y CA -0.723 57.380 58.100 0.006 0.000 1.032 55 Y CB 1.944 40.296 38.460 -0.180 0.000 1.266 55 Y HN 0.233 nan 8.280 nan 0.000 0.441 56 T N 2.861 117.624 114.554 0.349 0.000 2.770 56 T HA 0.654 5.004 4.350 -0.000 0.000 0.283 56 T C -0.027 174.758 174.700 0.142 0.000 0.988 56 T CA -0.676 61.585 62.100 0.268 0.000 0.957 56 T CB 0.867 69.805 68.868 0.117 0.000 0.930 56 T HN 0.756 nan 8.240 nan 0.000 0.443 57 A N 3.259 126.022 122.820 -0.095 0.000 2.477 57 A HA 0.270 4.590 4.320 -0.000 0.000 0.246 57 A C 1.061 178.421 177.584 -0.372 0.000 1.078 57 A CA -0.088 51.541 52.037 -0.680 0.000 0.770 57 A CB 0.242 18.618 19.000 -1.040 0.000 1.011 57 A HN 0.922 nan 8.150 nan 0.000 0.494 58 K N 0.532 120.632 120.400 -0.500 0.000 2.353 58 K HA 0.182 4.502 4.320 -0.000 0.000 0.195 58 K C -0.502 176.136 176.600 0.064 0.000 1.031 58 K CA 0.530 56.695 56.287 -0.204 0.000 1.079 58 K CB 0.320 32.712 32.500 -0.180 0.000 0.857 58 K HN 0.869 nan 8.250 nan 0.000 0.535 59 W N -2.088 119.152 121.300 -0.100 0.000 0.000 59 W HA 0.292 4.952 4.660 -0.000 0.000 0.000 59 W C -1.513 175.013 176.519 0.011 0.000 0.000 59 W CA -1.486 55.855 57.345 -0.006 0.000 0.000 59 W CB -0.337 29.137 29.460 0.024 0.000 0.000 59 W HN -0.233 nan 8.180 nan 0.000 0.000 60 W N 3.050 124.506 121.300 0.259 0.000 2.295 60 W HA 0.430 5.090 4.660 -0.000 0.000 0.335 60 W C -0.990 175.599 176.519 0.117 0.000 1.351 60 W CA 1.528 58.959 57.345 0.143 0.000 1.273 60 W CB 0.855 30.401 29.460 0.143 0.000 1.214 60 W HN 0.583 nan 8.180 nan 0.000 0.563 61 T N 5.853 120.311 114.554 -0.160 0.000 3.041 61 T HA 0.282 4.632 4.350 -0.000 0.000 0.321 61 T C -1.463 173.232 174.700 -0.010 0.000 1.184 61 T CA -0.513 61.582 62.100 -0.007 0.000 1.050 61 T CB 1.558 70.282 68.868 -0.239 0.000 1.159 61 T HN 0.586 nan 8.240 nan 0.000 0.469 62 Q N 3.634 123.533 119.800 0.165 0.000 2.305 62 Q HA 0.467 4.807 4.340 -0.000 0.000 0.271 62 Q C -0.181 175.975 176.000 0.259 0.000 1.046 62 Q CA -0.529 55.379 55.803 0.174 0.000 0.798 62 Q CB 1.075 29.900 28.738 0.145 0.000 1.286 62 Q HN 0.952 nan 8.270 nan 0.000 0.435 63 N N 2.873 121.752 118.700 0.298 0.000 2.714 63 N HA -0.189 4.551 4.740 -0.000 0.000 0.253 63 N C -1.482 174.290 175.510 0.438 0.000 1.024 63 N CA 0.859 54.121 53.050 0.353 0.000 0.726 63 N CB -0.119 38.483 38.487 0.192 0.000 0.908 63 N HN 0.722 nan 8.380 nan 0.000 0.542 64 E N 1.070 121.617 120.200 0.579 0.000 2.325 64 E HA 0.207 4.557 4.350 -0.000 0.000 0.248 64 E C -0.661 175.928 176.600 -0.017 0.000 0.912 64 E CA -0.651 55.915 56.400 0.277 0.000 0.782 64 E CB 0.989 30.822 29.700 0.222 0.000 1.264 64 E HN 0.241 nan 8.360 nan 0.000 0.417 65 R N 2.860 123.076 120.500 -0.473 0.000 2.570 65 R HA 0.105 4.445 4.340 -0.000 0.000 0.277 65 R C -2.286 173.279 176.300 -1.226 0.000 1.039 65 R CA -1.560 53.650 56.100 -1.483 0.000 1.065 65 R CB -0.369 29.227 30.300 -1.174 0.000 0.964 65 R HN 0.155 nan 8.270 nan 0.000 0.428 66 P HA -0.084 nan 4.420 nan 0.000 0.261 66 P C 0.785 177.498 177.300 -0.979 0.000 1.183 66 P CA 1.095 63.230 63.100 -1.608 0.000 0.761 66 P CB 0.619 30.801 31.700 -2.530 0.000 0.785 67 G N 2.844 111.374 108.800 -0.451 0.000 2.317 67 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.227 67 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.227 67 G C 1.072 175.892 174.900 -0.133 0.000 1.042 67 G CA 0.512 45.512 45.100 -0.167 0.000 0.623 67 G HN 0.620 nan 8.290 nan 0.000 0.509 68 T N -2.271 112.156 114.554 -0.211 0.000 3.148 68 T HA 0.551 4.901 4.350 -0.000 0.000 0.253 68 T C 0.677 175.341 174.700 -0.060 0.000 1.134 68 T CA 1.477 63.503 62.100 -0.124 0.000 1.051 68 T CB 0.410 69.189 68.868 -0.149 0.000 0.959 68 T HN 1.247 nan 8.240 nan 0.000 0.525 69 S N 1.064 116.736 115.700 -0.047 0.000 2.562 69 S HA 0.319 4.788 4.470 -0.000 0.000 0.274 69 S C 0.078 174.673 174.600 -0.008 0.000 1.160 69 S CA -0.474 57.726 58.200 -0.001 0.000 0.933 69 S CB 1.540 64.747 63.200 0.011 0.000 1.100 69 S HN 0.421 nan 8.310 nan 0.000 0.468 70 D N 3.238 123.650 120.400 0.020 0.000 2.315 70 D HA -0.121 4.519 4.640 -0.000 0.000 0.211 70 D C 1.618 177.774 176.300 -0.239 0.000 0.977 70 D CA 1.257 55.266 54.000 0.015 0.000 0.894 70 D CB -0.412 40.484 40.800 0.159 0.000 0.910 70 D HN 0.296 nan 8.370 nan 0.000 0.490 71 V N -1.019 118.606 119.914 -0.483 0.000 2.427 71 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 71 V C 0.956 176.530 176.094 -0.866 0.000 1.051 71 V CA 0.822 62.412 62.300 -1.183 0.000 1.048 71 V CB -0.995 30.077 31.823 -1.252 0.000 0.666 71 V HN 0.162 nan 8.190 nan 0.000 0.456 72 W N 0.437 121.526 121.300 -0.352 0.000 2.387 72 W HA 0.633 5.293 4.660 -0.000 0.000 0.310 72 W C 0.291 176.786 176.519 -0.039 0.000 1.181 72 W CA -0.479 56.742 57.345 -0.206 0.000 1.333 72 W CB 0.454 29.732 29.460 -0.304 0.000 1.286 72 W HN 0.065 nan 8.180 nan 0.000 0.455 73 A N 3.917 126.847 122.820 0.184 0.000 2.362 73 A HA 0.102 4.422 4.320 -0.000 0.000 0.276 73 A C 0.094 177.759 177.584 0.135 0.000 1.153 73 A CA -0.483 51.625 52.037 0.118 0.000 0.813 73 A CB 0.208 19.228 19.000 0.034 0.000 1.081 73 A HN 0.586 nan 8.150 nan 0.000 0.507 74 D N 1.766 122.177 120.400 0.019 0.000 2.425 74 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 74 D C 0.006 176.176 176.300 -0.216 0.000 1.147 74 D CA 0.463 54.301 54.000 -0.271 0.000 0.879 74 D CB 0.567 41.250 40.800 -0.195 0.000 1.179 74 D HN 0.425 nan 8.370 nan 0.000 0.456 75 K N 2.165 122.379 120.400 -0.310 0.000 2.706 75 K HA 0.319 4.639 4.320 -0.000 0.000 0.203 75 K C 0.388 176.887 176.600 -0.168 0.000 1.102 75 K CA -0.410 55.776 56.287 -0.169 0.000 1.058 75 K CB 1.021 33.461 32.500 -0.100 0.000 0.779 75 K HN 0.750 nan 8.250 nan 0.000 0.483 76 G N 1.159 109.834 108.800 -0.209 0.000 2.663 76 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 76 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 76 G C -0.421 174.389 174.900 -0.149 0.000 1.288 76 G CA -0.597 44.415 45.100 -0.147 0.000 0.836 76 G HN 0.295 nan 8.290 nan 0.000 0.584 77 A N -0.870 121.890 122.820 -0.100 0.000 2.429 77 A HA 0.735 5.054 4.320 -0.000 0.000 0.242 77 A C 1.145 178.692 177.584 -0.063 0.000 1.088 77 A CA 1.157 53.148 52.037 -0.076 0.000 0.784 77 A CB -0.218 18.749 19.000 -0.054 0.000 1.038 77 A HN 2.644 nan 8.150 nan 0.000 0.501 78 c N -1.462 117.109 118.600 -0.048 0.000 3.170 78 c HA 0.947 5.517 4.570 -0.000 0.000 0.319 78 c C 0.367 174.440 174.090 -0.027 0.000 1.260 78 c CA -0.038 56.271 56.329 -0.035 0.000 1.374 78 c CB 0.721 43.213 42.510 -0.031 0.000 1.739 78 c HN 2.959 nan 8.230 nan 0.000 0.479 91 F N 2.629 122.587 119.950 0.014 0.000 2.578 91 F HA 0.272 4.799 4.527 -0.000 0.000 0.376 91 F C 1.816 177.636 175.800 0.034 0.000 1.085 91 F CA -0.179 57.830 58.000 0.014 0.000 1.260 91 F CB 1.377 40.375 39.000 -0.003 0.000 1.095 91 F HN 0.567 nan 8.300 nan 0.000 0.573 92 V N 4.295 124.109 119.914 -0.166 0.000 3.078 92 V HA -0.035 4.085 4.120 -0.000 0.000 0.265 92 V C 0.461 176.290 176.094 -0.441 0.000 1.122 92 V CA 0.674 62.817 62.300 -0.261 0.000 1.141 92 V CB -1.445 30.273 31.823 -0.174 0.000 0.735 92 V HN 0.378 nan 8.190 nan 0.000 0.498 93 V N 2.685 122.038 119.914 -0.934 0.000 2.350 93 V HA 0.472 4.592 4.120 -0.000 0.000 0.276 93 V C 0.707 176.684 176.094 -0.195 0.000 1.028 93 V CA 0.313 62.270 62.300 -0.573 0.000 0.860 93 V CB 1.009 32.460 31.823 -0.620 0.000 0.990 93 V HN 0.657 nan 8.190 nan 0.000 0.453 94 S N 2.919 118.563 115.700 -0.094 0.000 2.600 94 S HA 0.157 4.627 4.470 -0.000 0.000 0.265 94 S C 1.158 175.621 174.600 -0.229 0.000 1.325 94 S CA 0.189 58.351 58.200 -0.062 0.000 1.002 94 S CB 1.066 64.218 63.200 -0.081 0.000 0.921 94 S HN 0.841 nan 8.310 nan 0.000 0.554 95 E N 1.393 121.231 120.200 -0.603 0.000 2.118 95 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 95 E C 2.056 178.454 176.600 -0.336 0.000 0.992 95 E CA 1.300 57.069 56.400 -1.051 0.000 0.804 95 E CB -0.626 28.567 29.700 -0.846 0.000 0.741 95 E HN 0.830 nan 8.360 nan 0.000 0.458 96 A N 0.648 123.349 122.820 -0.199 0.000 1.877 96 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 96 A C 2.092 179.632 177.584 -0.073 0.000 1.186 96 A CA 1.687 53.663 52.037 -0.100 0.000 0.620 96 A CB -0.532 18.420 19.000 -0.080 0.000 0.822 96 A HN 0.341 nan 8.150 nan 0.000 0.443 97 Q N -1.907 117.845 119.800 -0.080 0.000 2.079 97 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 97 Q C 1.888 177.856 176.000 -0.054 0.000 0.974 97 Q CA 1.498 57.250 55.803 -0.085 0.000 0.840 97 Q CB -0.298 28.381 28.738 -0.100 0.000 0.898 97 Q HN 0.728 nan 8.270 nan 0.000 0.430 98 F N 2.030 121.913 119.950 -0.110 0.000 2.095 98 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 98 F C 1.829 177.675 175.800 0.076 0.000 1.104 98 F CA 1.467 59.494 58.000 0.045 0.000 1.232 98 F CB -0.213 38.890 39.000 0.172 0.000 0.987 98 F HN 0.071 nan 8.300 nan 0.000 0.475 99 N N 0.299 119.054 118.700 0.092 0.000 2.166 99 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 99 N C 1.752 177.214 175.510 -0.079 0.000 1.019 99 N CA 1.649 54.705 53.050 0.010 0.000 0.856 99 N CB -0.360 38.158 38.487 0.052 0.000 0.993 99 N HN 0.572 nan 8.380 nan 0.000 0.426 100 Q N 0.255 119.986 119.800 -0.115 0.000 2.119 100 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 100 Q C 2.045 177.896 176.000 -0.250 0.000 0.972 100 Q CA 1.096 56.813 55.803 -0.142 0.000 0.847 100 Q CB -0.088 28.572 28.738 -0.129 0.000 0.903 100 Q HN 0.381 nan 8.270 nan 0.000 0.433 101 M N -0.584 118.736 119.600 -0.467 0.000 2.229 101 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 101 M C 0.014 175.780 176.300 -0.890 0.000 1.063 101 M CA 1.238 55.985 55.300 -0.921 0.000 1.114 101 M CB 0.391 31.983 32.600 -1.681 0.000 1.387 101 M HN 0.051 nan 8.290 nan 0.000 0.420 102 F N -0.700 119.081 119.950 -0.281 0.000 2.577 102 F HA 0.299 4.826 4.527 -0.000 0.000 0.342 102 F C -1.722 174.009 175.800 -0.115 0.000 1.479 102 F CA -2.152 55.728 58.000 -0.200 0.000 1.110 102 F CB -0.130 38.637 39.000 -0.388 0.000 1.306 102 F HN -0.077 nan 8.300 nan 0.000 0.554 103 P HA -0.124 nan 4.420 nan 0.000 0.220 103 P C 0.397 177.756 177.300 0.099 0.000 1.148 103 P CA 1.430 64.562 63.100 0.054 0.000 0.803 103 P CB 0.399 32.113 31.700 0.024 0.000 0.782 104 N N -0.164 118.617 118.700 0.136 0.000 2.214 104 N HA 0.050 4.790 4.740 -0.000 0.000 0.214 104 N C 0.740 176.384 175.510 0.223 0.000 1.132 104 N CA -0.153 53.002 53.050 0.175 0.000 0.856 104 N CB 0.292 38.881 38.487 0.169 0.000 1.020 104 N HN 0.383 nan 8.380 nan 0.000 0.509 105 R N 0.853 121.474 120.500 0.202 0.000 2.784 105 R HA 0.094 4.434 4.340 -0.000 0.000 0.266 105 R C 0.346 176.721 176.300 0.125 0.000 1.044 105 R CA -0.324 55.887 56.100 0.184 0.000 1.151 105 R CB 0.434 30.836 30.300 0.170 0.000 1.037 105 R HN -0.089 nan 8.270 nan 0.000 0.478 106 N N 0.641 119.396 118.700 0.091 0.000 2.492 106 N HA -0.052 4.687 4.740 -0.000 0.000 0.260 106 N C 0.621 176.226 175.510 0.159 0.000 1.215 106 N CA 0.682 53.745 53.050 0.022 0.000 0.923 106 N CB 1.332 39.803 38.487 -0.027 0.000 1.092 106 N HN 0.724 nan 8.380 nan 0.000 0.448 107 A N 4.194 127.077 122.820 0.104 0.000 2.125 107 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 107 A C 1.769 179.446 177.584 0.154 0.000 1.156 107 A CA 0.646 52.763 52.037 0.134 0.000 0.671 107 A CB -0.717 18.337 19.000 0.090 0.000 0.794 107 A HN 0.792 nan 8.150 nan 0.000 0.459 108 F N -0.147 119.772 119.950 -0.051 0.000 2.120 108 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 108 F C 0.410 176.162 175.800 -0.080 0.000 1.095 108 F CA 0.959 58.867 58.000 -0.153 0.000 1.249 108 F CB -0.375 38.396 39.000 -0.383 0.000 0.995 108 F HN 0.272 nan 8.300 nan 0.000 0.480 109 Y N 1.915 122.229 120.300 0.022 0.000 2.636 109 Y HA 0.234 4.783 4.550 -0.000 0.000 0.341 109 Y C 0.712 176.799 175.900 0.311 0.000 1.169 109 Y CA -0.633 57.493 58.100 0.042 0.000 1.498 109 Y CB -0.724 37.796 38.460 0.100 0.000 1.362 109 Y HN -0.039 nan 8.280 nan 0.000 0.494 110 T N -1.775 112.983 114.554 0.340 0.000 2.928 110 T HA 0.097 4.447 4.350 -0.000 0.000 0.284 110 T C 0.887 175.647 174.700 0.099 0.000 1.008 110 T CA -0.633 61.622 62.100 0.259 0.000 1.057 110 T CB 0.965 69.884 68.868 0.086 0.000 1.018 110 T HN 0.543 nan 8.240 nan 0.000 0.493 111 Y N 2.089 122.227 120.300 -0.270 0.000 2.128 111 Y HA -0.114 4.435 4.550 -0.000 0.000 0.284 111 Y C 2.531 178.160 175.900 -0.452 0.000 1.154 111 Y CA 2.033 59.675 58.100 -0.763 0.000 1.149 111 Y CB -0.197 37.960 38.460 -0.504 0.000 0.976 111 Y HN 0.791 nan 8.280 nan 0.000 0.505 112 K N -0.275 119.991 120.400 -0.223 0.000 2.063 112 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 112 K C 2.301 178.734 176.600 -0.278 0.000 1.048 112 K CA 1.346 57.483 56.287 -0.249 0.000 0.928 112 K CB -0.783 31.674 32.500 -0.072 0.000 0.713 112 K HN 0.513 nan 8.250 nan 0.000 0.442 113 G N 1.861 110.560 108.800 -0.169 0.000 2.476 113 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 113 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 113 G C 1.401 176.145 174.900 -0.259 0.000 1.164 113 G CA 1.011 46.086 45.100 -0.041 0.000 0.768 113 G HN 0.330 nan 8.290 nan 0.000 0.560 114 L N 1.526 122.235 121.223 -0.857 0.000 2.027 114 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 114 L C 3.170 179.554 176.870 -0.810 0.000 1.074 114 L CA 2.937 57.033 54.840 -1.240 0.000 0.745 114 L CB -1.162 39.877 42.059 -1.701 0.000 0.898 114 L HN 0.386 nan 8.230 nan 0.000 0.433 115 T N -4.093 109.969 114.554 -0.821 0.000 2.777 115 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 115 T C 1.711 176.174 174.700 -0.395 0.000 1.040 115 T CA 1.092 62.794 62.100 -0.663 0.000 1.141 115 T CB -0.766 67.737 68.868 -0.609 0.000 0.868 115 T HN 0.279 nan 8.240 nan 0.000 0.444 116 D N 2.247 122.467 120.400 -0.300 0.000 2.172 116 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 116 D C 2.257 178.471 176.300 -0.144 0.000 0.999 116 D CA 1.590 55.484 54.000 -0.176 0.000 0.856 116 D CB -0.578 40.150 40.800 -0.119 0.000 0.934 116 D HN 0.640 nan 8.370 nan 0.000 0.453 117 A N -0.110 122.608 122.820 -0.169 0.000 2.067 117 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 117 A C 2.300 179.819 177.584 -0.107 0.000 1.156 117 A CA 0.240 52.226 52.037 -0.085 0.000 0.683 117 A CB -0.421 18.573 19.000 -0.010 0.000 0.808 117 A HN 0.211 nan 8.150 nan 0.000 0.455 118 L N 0.617 121.718 121.223 -0.203 0.000 2.131 118 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 118 L C 2.837 179.674 176.870 -0.056 0.000 1.092 118 L CA 1.505 56.252 54.840 -0.154 0.000 0.759 118 L CB -0.581 41.328 42.059 -0.251 0.000 0.903 118 L HN 0.536 nan 8.230 nan 0.000 0.435 119 S N 0.183 115.837 115.700 -0.078 0.000 2.419 119 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 119 S C 2.167 176.711 174.600 -0.093 0.000 1.016 119 S CA 0.800 58.960 58.200 -0.066 0.000 0.974 119 S CB -0.492 62.668 63.200 -0.068 0.000 0.786 119 S HN 0.396 nan 8.310 nan 0.000 0.492 120 A N 0.227 122.987 122.820 -0.099 0.000 2.019 120 A HA 0.085 4.404 4.320 -0.000 0.000 0.219 120 A C 0.530 177.773 177.584 -0.568 0.000 1.164 120 A CA 0.764 52.653 52.037 -0.247 0.000 0.644 120 A CB -0.496 18.438 19.000 -0.110 0.000 0.805 120 A HN 0.624 nan 8.150 nan 0.000 0.449 121 Y N -1.582 118.698 120.300 -0.033 0.000 2.535 121 Y HA 0.323 4.873 4.550 -0.000 0.000 0.351 121 Y C -2.073 173.839 175.900 0.021 0.000 1.050 121 Y CA -2.036 56.052 58.100 -0.021 0.000 1.168 121 Y CB 1.028 39.456 38.460 -0.054 0.000 1.116 121 Y HN 0.141 nan 8.280 nan 0.000 0.654 122 P HA -0.172 nan 4.420 nan 0.000 0.221 122 P C 1.336 178.693 177.300 0.096 0.000 1.145 122 P CA 1.555 64.689 63.100 0.057 0.000 0.795 122 P CB 0.445 32.153 31.700 0.013 0.000 0.775 123 A N -1.298 121.586 122.820 0.107 0.000 2.123 123 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 123 A C 0.822 178.526 177.584 0.200 0.000 1.152 123 A CA -0.223 51.891 52.037 0.127 0.000 0.728 123 A CB -1.291 17.765 19.000 0.094 0.000 0.814 123 A HN 0.194 nan 8.150 nan 0.000 0.464 124 F N 0.878 120.862 119.950 0.058 0.000 2.543 124 F HA 0.362 4.889 4.527 -0.000 0.000 0.375 124 F C 1.090 176.995 175.800 0.175 0.000 1.075 124 F CA -0.076 58.000 58.000 0.127 0.000 1.225 124 F CB 0.282 39.295 39.000 0.020 0.000 1.099 124 F HN 0.521 nan 8.300 nan 0.000 0.561 125 A N 4.243 126.679 122.820 -0.640 0.000 2.847 125 A HA -0.280 4.040 4.320 -0.000 0.000 0.263 125 A C 1.046 178.576 177.584 -0.089 0.000 1.391 125 A CA 1.607 53.376 52.037 -0.446 0.000 0.866 125 A CB -2.071 16.591 19.000 -0.563 0.000 1.057 125 A HN 0.774 nan 8.150 nan 0.000 0.673 126 K N -0.875 119.525 120.400 0.001 0.000 2.533 126 K HA 0.166 4.485 4.320 -0.000 0.000 0.202 126 K C -0.261 176.380 176.600 0.070 0.000 1.096 126 K CA 0.459 56.776 56.287 0.051 0.000 1.056 126 K CB 0.975 33.517 32.500 0.069 0.000 0.890 126 K HN 0.449 nan 8.250 nan 0.000 0.552 127 T N 0.685 115.291 114.554 0.088 0.000 2.829 127 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 127 T C 0.139 174.869 174.700 0.050 0.000 0.999 127 T CA 0.085 62.240 62.100 0.091 0.000 0.983 127 T CB 2.012 70.974 68.868 0.157 0.000 0.968 127 T HN 0.470 nan 8.240 nan 0.000 0.446 128 G N 2.513 111.335 108.800 0.037 0.000 2.698 128 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.225 128 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.225 128 G C 0.067 174.981 174.900 0.023 0.000 1.345 128 G CA -0.467 44.648 45.100 0.024 0.000 0.871 128 G HN 1.306 nan 8.290 nan 0.000 0.540 129 S N -0.581 115.131 115.700 0.020 0.000 2.617 129 S HA 0.390 4.860 4.470 -0.000 0.000 0.255 129 S C 0.997 175.607 174.600 0.017 0.000 1.318 129 S CA 0.792 59.003 58.200 0.018 0.000 0.978 129 S CB 0.904 64.114 63.200 0.017 0.000 0.961 129 S HN 0.632 nan 8.310 nan 0.000 0.582 130 D N 0.462 120.869 120.400 0.012 0.000 2.178 130 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 130 D C 1.832 178.135 176.300 0.005 0.000 0.980 130 D CA 1.448 55.452 54.000 0.006 0.000 0.842 130 D CB -0.379 40.421 40.800 0.001 0.000 0.948 130 D HN 0.853 nan 8.370 nan 0.000 0.472 131 E N 0.322 120.529 120.200 0.011 0.000 2.077 131 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 131 E C 1.947 178.568 176.600 0.034 0.000 0.989 131 E CA 0.872 57.282 56.400 0.016 0.000 0.800 131 E CB 0.153 29.863 29.700 0.017 0.000 0.746 131 E HN 0.008 nan 8.360 nan 0.000 0.452 132 V N 1.373 121.310 119.914 0.039 0.000 2.358 132 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 132 V C 2.263 178.391 176.094 0.056 0.000 1.047 132 V CA 1.995 64.330 62.300 0.058 0.000 1.035 132 V CB -0.458 31.391 31.823 0.043 0.000 0.658 132 V HN 0.246 nan 8.190 nan 0.000 0.452 133 K N 0.311 120.727 120.400 0.027 0.000 2.044 133 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 133 K C 2.225 178.820 176.600 -0.008 0.000 1.049 133 K CA 1.763 58.049 56.287 -0.002 0.000 0.927 133 K CB -0.292 32.201 32.500 -0.011 0.000 0.713 133 K HN 0.417 nan 8.250 nan 0.000 0.443 134 K N 0.489 120.888 120.400 -0.001 0.000 2.097 134 K HA -0.143 4.176 4.320 -0.000 0.000 0.206 134 K C 2.284 178.929 176.600 0.074 0.000 1.049 134 K CA 1.001 57.284 56.287 -0.006 0.000 0.933 134 K CB -0.089 32.397 32.500 -0.024 0.000 0.717 134 K HN 0.113 nan 8.250 nan 0.000 0.442 135 R N 1.553 122.125 120.500 0.120 0.000 2.075 135 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 135 R C 2.117 178.638 176.300 0.369 0.000 1.126 135 R CA 1.556 57.808 56.100 0.254 0.000 0.963 135 R CB 0.004 30.457 30.300 0.256 0.000 0.858 135 R HN 0.231 nan 8.270 nan 0.000 0.435 136 E N -0.136 120.223 120.200 0.265 0.000 2.051 136 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 136 E C 1.786 178.564 176.600 0.296 0.000 0.991 136 E CA 1.238 57.841 56.400 0.340 0.000 0.799 136 E CB -0.106 29.734 29.700 0.234 0.000 0.748 136 E HN 0.466 nan 8.360 nan 0.000 0.449 137 A N 1.222 124.122 122.820 0.134 0.000 1.908 137 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 137 A C 2.393 180.203 177.584 0.377 0.000 1.181 137 A CA 1.953 54.133 52.037 0.238 0.000 0.627 137 A CB -0.806 18.237 19.000 0.072 0.000 0.818 137 A HN 0.418 nan 8.150 nan 0.000 0.445 138 A N -0.232 122.797 122.820 0.349 0.000 1.902 138 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 138 A C 2.504 180.468 177.584 0.634 0.000 1.181 138 A CA 2.119 54.441 52.037 0.475 0.000 0.623 138 A CB -0.989 18.229 19.000 0.363 0.000 0.818 138 A HN 1.057 nan 8.150 nan 0.000 0.443 139 A N -1.043 122.160 122.820 0.639 0.000 1.902 139 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 139 A C 2.058 179.808 177.584 0.277 0.000 1.181 139 A CA 1.639 53.992 52.037 0.527 0.000 0.623 139 A CB -0.726 18.631 19.000 0.594 0.000 0.818 139 A HN 0.761 nan 8.150 nan 0.000 0.443 140 F N 0.587 120.320 119.950 -0.363 0.000 2.102 140 F HA -0.083 4.443 4.527 -0.000 0.000 0.298 140 F C 1.789 177.564 175.800 -0.042 0.000 1.105 140 F CA 1.661 59.128 58.000 -0.887 0.000 1.239 140 F CB -0.314 38.090 39.000 -0.993 0.000 0.991 140 F HN 0.120 nan 8.300 nan 0.000 0.474 141 L N -0.161 121.163 121.223 0.168 0.000 2.156 141 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 141 L C 2.749 179.917 176.870 0.497 0.000 1.095 141 L CA 0.852 55.887 54.840 0.324 0.000 0.770 141 L CB -1.077 41.360 42.059 0.630 0.000 0.914 141 L HN 0.258 nan 8.230 nan 0.000 0.439 142 A N 0.248 123.306 122.820 0.396 0.000 1.898 142 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 142 A C 2.085 179.758 177.584 0.149 0.000 1.181 142 A CA 1.581 53.656 52.037 0.063 0.000 0.620 142 A CB -0.452 18.574 19.000 0.044 0.000 0.819 142 A HN 0.399 nan 8.150 nan 0.000 0.442 143 N N 0.170 118.988 118.700 0.197 0.000 2.142 143 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 143 N C 1.785 177.367 175.510 0.120 0.000 1.023 143 N CA 1.516 54.673 53.050 0.178 0.000 0.852 143 N CB -0.433 38.193 38.487 0.232 0.000 0.998 143 N HN 0.235 nan 8.380 nan 0.000 0.424 144 V N 0.950 120.850 119.914 -0.024 0.000 2.332 144 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 144 V C 2.571 178.712 176.094 0.078 0.000 1.055 144 V CA 1.780 64.032 62.300 -0.080 0.000 1.038 144 V CB -0.681 30.970 31.823 -0.287 0.000 0.651 144 V HN 0.334 nan 8.190 nan 0.000 0.450 145 S N -1.129 114.728 115.700 0.262 0.000 2.383 145 S HA -0.297 4.172 4.470 -0.000 0.000 0.229 145 S C 2.026 176.735 174.600 0.182 0.000 1.030 145 S CA 2.130 60.536 58.200 0.342 0.000 1.002 145 S CB -0.412 62.981 63.200 0.322 0.000 0.829 145 S HN 0.849 nan 8.310 nan 0.000 0.467 146 H N 0.864 119.978 119.070 0.075 0.000 2.357 146 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 146 H C 2.008 177.377 175.328 0.068 0.000 1.082 146 H CA 1.938 58.022 56.048 0.061 0.000 1.342 146 H CB -0.033 29.767 29.762 0.064 0.000 1.389 146 H HN 0.333 nan 8.280 nan 0.000 0.511 147 E N -0.513 119.776 120.200 0.150 0.000 2.274 147 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 147 E C 1.695 178.338 176.600 0.073 0.000 0.996 147 E CA 1.472 57.927 56.400 0.091 0.000 0.840 147 E CB -0.070 29.674 29.700 0.072 0.000 0.772 147 E HN 0.741 nan 8.360 nan 0.000 0.491 148 T N -3.864 110.740 114.554 0.083 0.000 3.040 148 T HA 0.407 4.757 4.350 -0.000 0.000 0.266 148 T C 1.168 175.996 174.700 0.214 0.000 1.005 148 T CA 0.221 62.414 62.100 0.155 0.000 0.906 148 T CB 0.724 69.597 68.868 0.008 0.000 1.082 148 T HN 0.160 nan 8.240 nan 0.000 0.531 149 G N 1.210 110.091 108.800 0.136 0.000 2.291 149 G HA2 0.253 4.213 3.960 -0.000 0.000 0.271 149 G HA3 0.253 4.213 3.960 -0.000 0.000 0.271 149 G C 0.925 175.894 174.900 0.116 0.000 1.099 149 G CA 0.021 45.173 45.100 0.086 0.000 0.919 149 G HN 1.692 nan 8.290 nan 0.000 0.496 150 G N -0.799 108.107 108.800 0.177 0.000 2.305 150 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.287 150 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.287 150 G C 0.952 176.048 174.900 0.327 0.000 1.036 150 G CA 0.602 45.906 45.100 0.340 0.000 0.887 150 G HN 2.036 nan 8.290 nan 0.000 0.505 151 L N -3.784 117.493 121.223 0.089 0.000 4.351 151 L HA -0.271 4.068 4.340 -0.000 0.000 0.410 151 L C 1.707 178.640 176.870 0.104 0.000 1.150 151 L CA 0.978 55.706 54.840 -0.187 0.000 0.961 151 L CB -1.938 39.800 42.059 -0.535 0.000 2.130 151 L HN 0.439 nan 8.230 nan 0.000 0.787 152 F N 0.102 120.029 119.950 -0.037 0.000 2.146 152 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 152 F C 1.218 176.959 175.800 -0.098 0.000 1.096 152 F CA 1.209 59.127 58.000 -0.135 0.000 1.275 152 F CB 0.194 38.962 39.000 -0.387 0.000 1.008 152 F HN -0.020 nan 8.300 nan 0.000 0.480 153 Y N 0.442 120.936 120.300 0.324 0.000 2.323 153 Y HA 0.300 4.849 4.550 -0.000 0.000 0.331 153 Y C 1.029 177.077 175.900 0.247 0.000 1.092 153 Y CA -1.063 57.174 58.100 0.229 0.000 1.150 153 Y CB 0.849 39.439 38.460 0.217 0.000 1.200 153 Y HN -0.109 nan 8.280 nan 0.000 0.472 154 I N 1.420 122.150 120.570 0.267 0.000 2.810 154 I HA 0.003 4.173 4.170 -0.000 0.000 0.262 154 I C 0.423 176.583 176.117 0.071 0.000 1.131 154 I CA 0.514 61.851 61.300 0.063 0.000 1.453 154 I CB 0.081 37.886 38.000 -0.324 0.000 1.161 154 I HN 0.416 nan 8.210 nan 0.000 0.444 155 K N 1.835 122.283 120.400 0.079 0.000 2.281 155 K HA 0.415 4.735 4.320 -0.000 0.000 0.242 155 K C -0.487 176.125 176.600 0.019 0.000 0.971 155 K CA -0.717 55.602 56.287 0.053 0.000 0.834 155 K CB 1.931 34.453 32.500 0.037 0.000 1.181 155 K HN -0.083 nan 8.250 nan 0.000 0.435 156 E N 1.017 121.215 120.200 -0.003 0.000 2.502 156 E HA -0.085 4.265 4.350 -0.000 0.000 0.261 156 E C 0.354 176.949 176.600 -0.009 0.000 0.974 156 E CA -0.177 56.216 56.400 -0.012 0.000 0.936 156 E CB 0.765 30.479 29.700 0.023 0.000 0.926 156 E HN 0.465 nan 8.360 nan 0.000 0.459 157 V N 3.618 123.443 119.914 -0.149 0.000 2.323 157 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 157 V C 1.115 177.131 176.094 -0.129 0.000 1.041 157 V CA 1.377 63.544 62.300 -0.221 0.000 1.025 157 V CB -0.503 31.082 31.823 -0.397 0.000 0.656 157 V HN 0.692 nan 8.190 nan 0.000 0.451 158 N N 1.020 119.670 118.700 -0.082 0.000 2.415 158 N HA 0.031 4.771 4.740 -0.000 0.000 0.246 158 N C 1.035 176.365 175.510 -0.299 0.000 1.078 158 N CA 0.169 53.137 53.050 -0.137 0.000 0.942 158 N CB 0.867 39.309 38.487 -0.076 0.000 1.140 158 N HN 0.322 nan 8.380 nan 0.000 0.501 159 E N 2.219 122.069 120.200 -0.583 0.000 2.265 159 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 159 E C 1.041 177.211 176.600 -0.717 0.000 0.996 159 E CA 0.764 56.434 56.400 -1.217 0.000 0.832 159 E CB 0.115 29.305 29.700 -0.850 0.000 0.756 159 E HN 0.708 nan 8.360 nan 0.000 0.491 160 A N 1.471 124.092 122.820 -0.332 0.000 2.121 160 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 160 A C 1.596 179.141 177.584 -0.064 0.000 1.154 160 A CA 0.802 52.740 52.037 -0.165 0.000 0.679 160 A CB -0.111 18.822 19.000 -0.111 0.000 0.795 160 A HN 0.112 nan 8.150 nan 0.000 0.458 161 N N -1.160 117.539 118.700 -0.003 0.000 2.353 161 N HA -0.008 4.731 4.740 -0.000 0.000 0.185 161 N C 0.838 176.536 175.510 0.314 0.000 1.098 161 N CA 0.334 53.452 53.050 0.113 0.000 0.872 161 N CB -0.297 38.275 38.487 0.142 0.000 0.970 161 N HN 0.463 nan 8.380 nan 0.000 0.467 162 Y N 1.285 121.655 120.300 0.118 0.000 2.151 162 Y HA -0.088 4.462 4.550 -0.000 0.000 0.284 162 Y C -0.456 175.572 175.900 0.213 0.000 1.166 162 Y CA 0.469 58.706 58.100 0.229 0.000 1.163 162 Y CB -1.869 36.650 38.460 0.097 0.000 0.974 162 Y HN 0.149 nan 8.280 nan 0.000 0.511 163 P HA -0.108 nan 4.420 nan 0.000 0.231 163 P C 1.017 178.345 177.300 0.046 0.000 1.158 163 P CA 1.534 64.721 63.100 0.144 0.000 0.763 163 P CB -0.276 31.485 31.700 0.101 0.000 0.805 164 H N -1.531 117.425 119.070 -0.189 0.000 2.547 164 H HA -0.012 4.544 4.556 -0.000 0.000 0.272 164 H C 0.413 175.315 175.328 -0.710 0.000 0.989 164 H CA 0.932 56.714 56.048 -0.444 0.000 1.214 164 H CB -0.392 29.000 29.762 -0.616 0.000 1.389 164 H HN 0.121 nan 8.280 nan 0.000 0.577 165 Y N -0.959 119.049 120.300 -0.486 0.000 2.708 165 Y HA 0.213 4.763 4.550 -0.000 0.000 0.287 165 Y C 0.187 175.862 175.900 -0.375 0.000 1.145 165 Y CA -0.603 56.861 58.100 -1.061 0.000 1.249 165 Y CB -0.114 37.793 38.460 -0.922 0.000 1.152 165 Y HN 0.213 nan 8.280 nan 0.000 0.532 166 c N 2.060 120.665 118.600 0.009 0.000 2.239 166 c HA 0.317 4.887 4.570 -0.000 0.000 0.323 166 c C 0.016 174.276 174.090 0.284 0.000 1.205 166 c CA -0.907 55.527 56.329 0.175 0.000 1.584 166 c CB -1.066 41.533 42.510 0.148 0.000 2.201 166 c HN 0.420 nan 8.230 nan 0.000 0.475 167 D N 3.835 124.501 120.400 0.443 0.000 2.402 167 D HA 0.086 4.726 4.640 -0.000 0.000 0.235 167 D C 1.497 177.887 176.300 0.151 0.000 1.226 167 D CA 0.107 54.302 54.000 0.325 0.000 0.918 167 D CB 1.090 42.125 40.800 0.392 0.000 1.043 167 D HN 0.760 nan 8.370 nan 0.000 0.506 168 T N -0.505 114.104 114.554 0.091 0.000 3.007 168 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 168 T C 1.794 176.480 174.700 -0.024 0.000 1.107 168 T CA 1.277 63.397 62.100 0.033 0.000 1.118 168 T CB -0.540 68.349 68.868 0.035 0.000 0.889 168 T HN 0.409 nan 8.240 nan 0.000 0.506 169 T N -0.488 114.047 114.554 -0.032 0.000 3.098 169 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 169 T C 0.854 175.466 174.700 -0.147 0.000 1.145 169 T CA 0.190 62.243 62.100 -0.077 0.000 1.092 169 T CB -0.427 68.394 68.868 -0.079 0.000 0.908 169 T HN 0.297 nan 8.240 nan 0.000 0.526 170 Q N 1.768 121.441 119.800 -0.212 0.000 2.340 170 Q HA 0.267 4.607 4.340 -0.000 0.000 0.249 170 Q C 1.575 177.285 176.000 -0.484 0.000 0.957 170 Q CA 0.413 55.932 55.803 -0.473 0.000 0.882 170 Q CB 1.501 29.727 28.738 -0.854 0.000 1.235 170 Q HN 0.535 nan 8.270 nan 0.000 0.439 171 S N 0.802 116.202 115.700 -0.500 0.000 2.489 171 S HA -0.121 4.348 4.470 -0.000 0.000 0.228 171 S C 1.330 175.821 174.600 -0.182 0.000 0.995 171 S CA 0.733 58.782 58.200 -0.251 0.000 0.934 171 S CB -0.281 62.844 63.200 -0.126 0.000 0.771 171 S HN 0.650 nan 8.310 nan 0.000 0.522 172 Y N 0.673 120.984 120.300 0.018 0.000 2.482 172 Y HA 0.567 5.117 4.550 -0.000 0.000 0.270 172 Y C 1.560 177.470 175.900 0.017 0.000 1.152 172 Y CA -1.056 57.054 58.100 0.018 0.000 1.292 172 Y CB -1.223 37.248 38.460 0.018 0.000 1.070 172 Y HN 0.336 nan 8.280 nan 0.000 0.528 173 G N 0.583 109.374 108.800 -0.016 0.000 2.596 173 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.295 173 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.295 173 G C -0.285 174.708 174.900 0.155 0.000 1.240 173 G CA 0.338 45.471 45.100 0.055 0.000 0.985 173 G HN 0.590 nan 8.290 nan 0.000 0.555 174 c N 1.887 120.574 118.600 0.146 0.000 3.471 174 c HA 0.469 5.039 4.570 -0.000 0.000 0.191 174 c C -0.645 173.608 174.090 0.271 0.000 1.480 174 c CA 0.110 56.569 56.329 0.216 0.000 1.281 174 c CB 0.807 43.454 42.510 0.228 0.000 1.898 174 c HN 0.650 nan 8.230 nan 0.000 0.533 175 P HA -0.104 nan 4.420 nan 0.000 0.221 175 P C 1.331 178.709 177.300 0.130 0.000 1.145 175 P CA 1.494 64.687 63.100 0.156 0.000 0.795 175 P CB 0.291 32.069 31.700 0.129 0.000 0.775 176 A N -0.652 122.265 122.820 0.163 0.000 2.123 176 A HA 0.453 4.773 4.320 -0.000 0.000 0.214 176 A C 1.114 178.678 177.584 -0.034 0.000 1.152 176 A CA 0.992 53.021 52.037 -0.014 0.000 0.728 176 A CB -0.686 18.155 19.000 -0.265 0.000 0.814 176 A HN 0.394 nan 8.150 nan 0.000 0.464 177 G N -1.268 107.562 108.800 0.049 0.000 2.379 177 G HA2 0.209 4.169 3.960 -0.000 0.000 0.609 177 G HA3 0.209 4.169 3.960 -0.000 0.000 0.609 177 G C -0.047 174.921 174.900 0.114 0.000 1.484 177 G CA 0.135 45.270 45.100 0.057 0.000 0.921 177 G HN 0.581 nan 8.290 nan 0.000 0.658 178 Q N 0.042 119.919 119.800 0.127 0.000 2.369 178 Q HA 0.382 4.721 4.340 -0.000 0.000 0.206 178 Q C 1.767 177.857 176.000 0.150 0.000 0.963 178 Q CA 2.457 58.356 55.803 0.160 0.000 0.894 178 Q CB 0.213 29.021 28.738 0.117 0.000 0.965 178 Q HN 1.575 nan 8.270 nan 0.000 0.475 179 A N -0.296 122.594 122.820 0.116 0.000 2.610 179 A HA 0.682 5.001 4.320 -0.000 0.000 0.286 179 A C 1.233 178.879 177.584 0.103 0.000 1.306 179 A CA 0.179 52.314 52.037 0.164 0.000 0.942 179 A CB 0.089 19.208 19.000 0.198 0.000 1.112 179 A HN 0.442 nan 8.150 nan 0.000 0.527 180 A N -1.407 121.301 122.820 -0.187 0.000 2.390 180 A HA 0.433 4.753 4.320 -0.000 0.000 0.232 180 A C 0.401 177.183 177.584 -1.337 0.000 1.233 180 A CA 0.238 51.852 52.037 -0.704 0.000 0.907 180 A CB -0.055 18.470 19.000 -0.791 0.000 0.967 180 A HN 0.439 nan 8.150 nan 0.000 0.512 181 Y N 0.215 120.139 120.300 -0.627 0.000 2.736 181 Y HA 0.291 4.841 4.550 -0.000 0.000 0.293 181 Y C 0.266 175.758 175.900 -0.680 0.000 1.062 181 Y CA -1.678 55.948 58.100 -0.791 0.000 1.247 181 Y CB -0.779 37.396 38.460 -0.474 0.000 1.200 181 Y HN 0.450 nan 8.280 nan 0.000 0.552 182 Y N -1.271 118.673 120.300 -0.593 0.000 2.258 182 Y HA 0.593 5.143 4.550 -0.000 0.000 0.345 182 Y C 1.049 176.579 175.900 -0.617 0.000 1.303 182 Y CA -1.758 55.834 58.100 -0.847 0.000 1.537 182 Y CB 0.064 37.850 38.460 -1.123 0.000 1.383 182 Y HN 0.157 nan 8.280 nan 0.000 0.606 183 G N 1.553 110.163 108.800 -0.318 0.000 2.365 183 G HA2 0.449 4.409 3.960 -0.000 0.000 0.249 183 G HA3 0.449 4.409 3.960 -0.000 0.000 0.249 183 G C -0.561 174.324 174.900 -0.026 0.000 1.288 183 G CA -0.911 44.087 45.100 -0.171 0.000 0.887 183 G HN 0.685 nan 8.290 nan 0.000 0.524 184 R N 1.406 121.884 120.500 -0.037 0.000 2.651 184 R HA 0.649 4.989 4.340 -0.000 0.000 0.278 184 R C 0.340 176.645 176.300 0.010 0.000 1.010 184 R CA -0.012 56.082 56.100 -0.009 0.000 0.896 184 R CB 2.115 32.385 30.300 -0.050 0.000 1.211 184 R HN 1.265 nan 8.270 nan 0.000 0.456 185 G N 2.652 111.499 108.800 0.078 0.000 2.693 185 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 185 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 185 G C -1.965 172.994 174.900 0.098 0.000 1.354 185 G CA -0.602 44.597 45.100 0.164 0.000 0.873 185 G HN 0.436 nan 8.290 nan 0.000 0.562 186 P HA -0.005 nan 4.420 nan 0.000 0.218 186 P C 1.560 178.792 177.300 -0.114 0.000 1.148 186 P CA 2.321 65.267 63.100 -0.258 0.000 0.822 186 P CB -0.127 31.328 31.700 -0.409 0.000 0.784 187 I N -6.057 114.496 120.570 -0.028 0.000 3.936 187 I HA 0.297 4.467 4.170 -0.000 0.000 0.330 187 I C -0.374 175.721 176.117 -0.036 0.000 1.509 187 I CA -0.367 60.916 61.300 -0.028 0.000 1.126 187 I CB -0.264 37.724 38.000 -0.021 0.000 1.115 187 I HN -0.307 nan 8.210 nan 0.000 0.424 188 Q N 1.797 121.586 119.800 -0.019 0.000 2.452 188 Q HA -0.182 4.158 4.340 -0.000 0.000 0.318 188 Q C -0.125 175.831 176.000 -0.074 0.000 1.386 188 Q CA 0.553 56.338 55.803 -0.030 0.000 0.872 188 Q CB -1.608 27.124 28.738 -0.010 0.000 1.151 188 Q HN 0.665 nan 8.270 nan 0.000 0.417 189 L N 0.547 121.704 121.223 -0.110 0.000 2.628 189 L HA 0.007 4.347 4.340 -0.000 0.000 0.274 189 L C 0.049 176.769 176.870 -0.249 0.000 1.209 189 L CA 1.148 55.855 54.840 -0.221 0.000 0.930 189 L CB 0.561 42.349 42.059 -0.453 0.000 1.183 189 L HN 0.239 nan 8.230 nan 0.000 0.492 190 S N 3.814 119.428 115.700 -0.142 0.000 2.548 190 S HA 0.738 5.208 4.470 -0.000 0.000 0.286 190 S C -1.856 172.780 174.600 0.060 0.000 1.098 190 S CA -0.390 57.728 58.200 -0.136 0.000 0.930 190 S CB 1.028 64.079 63.200 -0.249 0.000 1.070 190 S HN 0.659 nan 8.310 nan 0.000 0.480 191 W N 2.437 123.727 121.300 -0.016 0.000 3.078 191 W HA -0.211 4.449 4.660 0.000 0.000 0.465 191 W C 0.993 177.338 176.519 -0.290 0.000 1.859 191 W CA 0.010 57.205 57.345 -0.250 0.000 0.459 191 W CB -0.913 27.943 29.460 -1.007 0.000 2.859 191 W HN 0.938 nan 8.180 nan 0.000 0.416 192 N N 1.861 120.437 118.700 -0.205 0.000 2.144 192 N HA -0.302 4.437 4.740 -0.000 0.000 0.195 192 N C 1.306 176.774 175.510 -0.070 0.000 1.006 192 N CA 2.823 55.542 53.050 -0.553 0.000 0.880 192 N CB -1.070 37.017 38.487 -0.667 0.000 1.018 192 N HN 0.652 nan 8.380 nan 0.000 0.443 193 F N 0.049 120.137 119.950 0.230 0.000 2.293 193 F HA 0.284 4.811 4.527 -0.000 0.000 0.297 193 F C 1.911 177.800 175.800 0.148 0.000 1.089 193 F CA 0.233 58.367 58.000 0.223 0.000 1.377 193 F CB -0.738 38.395 39.000 0.223 0.000 1.051 193 F HN -0.163 nan 8.300 nan 0.000 0.511 194 N N 0.398 119.049 118.700 -0.081 0.000 2.171 194 N HA -0.166 4.573 4.740 -0.000 0.000 0.184 194 N C 1.713 177.088 175.510 -0.224 0.000 1.021 194 N CA 1.443 54.498 53.050 0.008 0.000 0.854 194 N CB -0.783 37.731 38.487 0.045 0.000 0.994 194 N HN 0.375 nan 8.380 nan 0.000 0.426 195 Y N 1.440 121.624 120.300 -0.194 0.000 2.224 195 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 195 Y C 2.475 178.220 175.900 -0.258 0.000 1.146 195 Y CA 1.250 59.223 58.100 -0.211 0.000 1.182 195 Y CB -0.148 38.273 38.460 -0.064 0.000 0.983 195 Y HN -0.025 nan 8.280 nan 0.000 0.524 196 K N 0.660 120.989 120.400 -0.118 0.000 2.002 196 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 196 K C 2.233 178.702 176.600 -0.218 0.000 1.048 196 K CA 1.602 57.733 56.287 -0.259 0.000 0.930 196 K CB -0.776 31.409 32.500 -0.526 0.000 0.714 196 K HN 0.144 nan 8.250 nan 0.000 0.438 197 A N 0.696 123.427 122.820 -0.149 0.000 1.883 197 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 197 A C 2.430 179.783 177.584 -0.385 0.000 1.186 197 A CA 2.383 54.366 52.037 -0.090 0.000 0.624 197 A CB -1.313 17.792 19.000 0.176 0.000 0.822 197 A HN 0.480 nan 8.150 nan 0.000 0.444 198 A N -0.621 121.641 122.820 -0.930 0.000 1.908 198 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 198 A C 2.432 179.616 177.584 -0.666 0.000 1.181 198 A CA 2.110 53.237 52.037 -1.518 0.000 0.627 198 A CB -1.420 16.671 19.000 -1.515 0.000 0.818 198 A HN 0.766 nan 8.150 nan 0.000 0.445 199 G N -0.458 108.104 108.800 -0.397 0.000 2.402 199 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 199 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 199 G C 1.161 175.973 174.900 -0.147 0.000 1.162 199 G CA 1.161 46.137 45.100 -0.206 0.000 0.777 199 G HN 0.438 nan 8.290 nan 0.000 0.539 200 D N 1.160 121.475 120.400 -0.143 0.000 2.104 200 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 200 D C 2.839 179.114 176.300 -0.042 0.000 0.994 200 D CA 1.367 55.322 54.000 -0.076 0.000 0.830 200 D CB -0.540 40.228 40.800 -0.053 0.000 0.959 200 D HN 0.285 nan 8.370 nan 0.000 0.452 201 A N 0.323 123.122 122.820 -0.035 0.000 1.940 201 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 201 A C 2.263 179.865 177.584 0.030 0.000 1.176 201 A CA 1.012 53.087 52.037 0.064 0.000 0.631 201 A CB -0.624 18.530 19.000 0.256 0.000 0.814 201 A HN 0.257 nan 8.150 nan 0.000 0.446 202 L N -1.406 119.804 121.223 -0.022 0.000 2.567 202 L HA 0.228 4.568 4.340 -0.000 0.000 0.225 202 L C 1.557 178.409 176.870 -0.031 0.000 1.119 202 L CA 0.455 55.287 54.840 -0.013 0.000 0.871 202 L CB -0.140 41.914 42.059 -0.008 0.000 1.036 202 L HN 0.547 nan 8.230 nan 0.000 0.459 203 G N 1.382 110.160 108.800 -0.037 0.000 2.198 203 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 203 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 203 G C -0.048 174.833 174.900 -0.030 0.000 1.042 203 G CA 0.110 45.191 45.100 -0.032 0.000 0.791 203 G HN 0.326 nan 8.290 nan 0.000 0.502 204 I N -0.301 120.246 120.570 -0.038 0.000 2.499 204 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 204 I C -0.192 175.904 176.117 -0.036 0.000 1.048 204 I CA -1.123 60.160 61.300 -0.029 0.000 1.062 204 I CB 1.891 39.878 38.000 -0.021 0.000 1.238 204 I HN 0.012 nan 8.210 nan 0.000 0.426 205 N N 6.724 125.410 118.700 -0.023 0.000 2.549 205 N HA 0.186 4.925 4.740 -0.000 0.000 0.267 205 N C 0.541 176.048 175.510 -0.005 0.000 1.182 205 N CA 0.208 53.244 53.050 -0.023 0.000 1.019 205 N CB 0.406 38.884 38.487 -0.015 0.000 1.380 205 N HN 0.623 nan 8.380 nan 0.000 0.505 206 L N 1.900 123.122 121.223 -0.002 0.000 2.492 206 L HA -0.027 4.313 4.340 -0.000 0.000 0.223 206 L C 1.868 178.798 176.870 0.100 0.000 1.132 206 L CA 0.114 54.991 54.840 0.061 0.000 0.850 206 L CB -0.121 41.996 42.059 0.097 0.000 0.966 206 L HN 0.387 nan 8.230 nan 0.000 0.454 207 L N 0.394 121.651 121.223 0.058 0.000 2.056 207 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 207 L C 2.596 179.548 176.870 0.137 0.000 1.078 207 L CA 2.017 56.920 54.840 0.105 0.000 0.749 207 L CB -0.498 41.525 42.059 -0.060 0.000 0.901 207 L HN 0.144 nan 8.230 nan 0.000 0.433 208 A N -1.038 121.816 122.820 0.057 0.000 1.898 208 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 208 A C 1.387 178.981 177.584 0.017 0.000 1.183 208 A CA 1.241 53.304 52.037 0.044 0.000 0.622 208 A CB -0.406 18.609 19.000 0.025 0.000 0.824 208 A HN 0.486 nan 8.150 nan 0.000 0.444 209 N N -0.399 118.307 118.700 0.009 0.000 2.918 209 N HA 0.230 4.969 4.740 -0.000 0.000 0.270 209 N C -2.313 173.184 175.510 -0.022 0.000 1.536 209 N CA -1.924 51.135 53.050 0.014 0.000 0.877 209 N CB 1.149 39.649 38.487 0.022 0.000 1.190 209 N HN 0.124 nan 8.380 nan 0.000 0.492 210 P HA -0.079 nan 4.420 nan 0.000 0.223 210 P C 0.846 177.941 177.300 -0.342 0.000 1.151 210 P CA 0.798 63.675 63.100 -0.371 0.000 0.787 210 P CB 0.088 31.144 31.700 -1.074 0.000 0.788 211 Y N 0.185 120.332 120.300 -0.255 0.000 2.483 211 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 211 Y C 2.498 178.342 175.900 -0.094 0.000 1.143 211 Y CA 0.564 58.553 58.100 -0.184 0.000 1.289 211 Y CB -1.259 37.105 38.460 -0.160 0.000 0.983 211 Y HN -0.162 nan 8.280 nan 0.000 0.556 212 L N -1.160 120.104 121.223 0.069 0.000 2.129 212 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 212 L C 2.044 178.956 176.870 0.071 0.000 1.087 212 L CA 0.881 55.760 54.840 0.065 0.000 0.757 212 L CB -0.773 41.318 42.059 0.054 0.000 0.896 212 L HN 0.120 nan 8.230 nan 0.000 0.434 213 V N 0.292 120.231 119.914 0.043 0.000 2.809 213 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 213 V C 2.158 178.262 176.094 0.017 0.000 1.080 213 V CA 1.810 64.141 62.300 0.051 0.000 1.102 213 V CB -0.657 31.192 31.823 0.043 0.000 0.705 213 V HN 0.664 nan 8.190 nan 0.000 0.475 214 E N -0.513 119.634 120.200 -0.087 0.000 2.481 214 E HA 0.006 4.356 4.350 -0.000 0.000 0.198 214 E C 1.545 177.881 176.600 -0.441 0.000 1.027 214 E CA 0.091 56.292 56.400 -0.331 0.000 0.900 214 E CB 0.167 29.725 29.700 -0.238 0.000 0.993 214 E HN 0.633 nan 8.360 nan 0.000 0.482 215 Q N 0.154 119.927 119.800 -0.046 0.000 2.288 215 Q HA 0.117 4.457 4.340 -0.000 0.000 0.256 215 Q C -0.340 175.857 176.000 0.329 0.000 0.835 215 Q CA 0.044 55.898 55.803 0.085 0.000 0.958 215 Q CB 1.006 29.779 28.738 0.059 0.000 1.125 215 Q HN 0.067 nan 8.270 nan 0.000 0.513 216 D N 0.896 121.488 120.400 0.321 0.000 2.471 216 D HA 0.138 4.777 4.640 -0.000 0.000 0.245 216 D C -2.057 174.298 176.300 0.091 0.000 1.116 216 D CA -2.072 52.037 54.000 0.182 0.000 0.853 216 D CB 2.009 42.868 40.800 0.097 0.000 1.123 216 D HN -0.132 nan 8.370 nan 0.000 0.540 217 P HA -0.036 nan 4.420 nan 0.000 0.221 217 P C 1.094 178.377 177.300 -0.028 0.000 1.150 217 P CA 0.481 63.280 63.100 -0.502 0.000 0.800 217 P CB 0.405 31.669 31.700 -0.727 0.000 0.787 218 A N 0.324 123.167 122.820 0.039 0.000 1.873 218 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 218 A C 2.451 180.109 177.584 0.123 0.000 1.186 218 A CA 1.740 53.843 52.037 0.110 0.000 0.616 218 A CB -1.655 17.367 19.000 0.037 0.000 0.823 218 A HN 0.037 nan 8.150 nan 0.000 0.442 219 V N 0.037 120.000 119.914 0.082 0.000 2.287 219 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 219 V C 3.077 179.229 176.094 0.097 0.000 1.053 219 V CA 2.046 64.395 62.300 0.082 0.000 1.027 219 V CB -1.355 30.508 31.823 0.067 0.000 0.646 219 V HN 0.623 nan 8.190 nan 0.000 0.447 220 A N -1.114 121.758 122.820 0.087 0.000 1.908 220 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 220 A C 1.960 179.572 177.584 0.046 0.000 1.181 220 A CA 2.171 54.239 52.037 0.051 0.000 0.627 220 A CB -0.893 18.142 19.000 0.057 0.000 0.818 220 A HN 0.687 nan 8.150 nan 0.000 0.445 221 W N -0.336 121.035 121.300 0.118 0.000 2.418 221 W HA -0.029 4.631 4.660 -0.000 0.000 0.292 221 W C 2.357 178.937 176.519 0.101 0.000 1.213 221 W CA 1.207 58.627 57.345 0.125 0.000 1.283 221 W CB -0.024 29.463 29.460 0.045 0.000 1.119 221 W HN 0.209 nan 8.180 nan 0.000 0.542 222 K N -0.120 120.458 120.400 0.296 0.000 2.074 222 K HA -0.228 4.091 4.320 -0.000 0.000 0.209 222 K C 2.075 178.830 176.600 0.258 0.000 1.048 222 K CA 2.453 58.879 56.287 0.231 0.000 0.926 222 K CB -0.737 31.863 32.500 0.167 0.000 0.713 222 K HN 0.212 nan 8.250 nan 0.000 0.444 223 T N -2.053 112.626 114.554 0.209 0.000 2.833 223 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 223 T C 2.055 176.982 174.700 0.379 0.000 1.054 223 T CA 1.270 63.510 62.100 0.234 0.000 1.135 223 T CB -0.669 68.241 68.868 0.070 0.000 0.869 223 T HN 0.276 nan 8.240 nan 0.000 0.466 224 G N 1.542 110.552 108.800 0.350 0.000 2.402 224 G HA2 0.007 3.967 3.960 -0.000 0.000 0.216 224 G HA3 0.007 3.967 3.960 -0.000 0.000 0.216 224 G C 1.547 176.698 174.900 0.418 0.000 1.162 224 G CA 0.617 46.005 45.100 0.481 0.000 0.777 224 G HN 0.527 nan 8.290 nan 0.000 0.539 225 L N -0.947 120.341 121.223 0.107 0.000 2.141 225 L HA 0.001 4.340 4.340 -0.000 0.000 0.209 225 L C 2.582 179.168 176.870 -0.473 0.000 1.094 225 L CA 1.092 55.695 54.840 -0.394 0.000 0.763 225 L CB -0.358 41.415 42.059 -0.477 0.000 0.908 225 L HN 0.541 nan 8.230 nan 0.000 0.437 226 W N 0.216 121.338 121.300 -0.295 0.000 2.354 226 W HA -0.295 4.365 4.660 -0.000 0.000 0.315 226 W C 2.574 179.012 176.519 -0.134 0.000 1.206 226 W CA 1.398 58.594 57.345 -0.248 0.000 1.290 226 W CB -0.741 28.755 29.460 0.060 0.000 1.152 226 W HN 0.065 nan 8.180 nan 0.000 0.489 227 Y N 0.191 120.287 120.300 -0.341 0.000 2.097 227 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 227 Y C 2.611 178.303 175.900 -0.348 0.000 1.152 227 Y CA 2.775 60.509 58.100 -0.610 0.000 1.136 227 Y CB -1.302 37.085 38.460 -0.121 0.000 0.975 227 Y HN 0.233 nan 8.280 nan 0.000 0.498 228 W N 1.264 122.532 121.300 -0.053 0.000 2.338 228 W HA -0.261 4.399 4.660 -0.000 0.000 0.304 228 W C 1.184 177.592 176.519 -0.185 0.000 1.212 228 W CA 2.148 59.480 57.345 -0.021 0.000 1.264 228 W CB -0.356 29.068 29.460 -0.060 0.000 1.142 228 W HN 0.237 nan 8.180 nan 0.000 0.512 229 N N -0.566 117.972 118.700 -0.270 0.000 2.299 229 N HA -0.073 4.667 4.740 -0.000 0.000 0.187 229 N C 1.374 176.695 175.510 -0.316 0.000 1.099 229 N CA 1.269 54.133 53.050 -0.309 0.000 0.867 229 N CB 0.451 38.677 38.487 -0.434 0.000 0.974 229 N HN 0.133 nan 8.380 nan 0.000 0.477 230 S N -1.194 114.221 115.700 -0.475 0.000 2.679 230 S HA 0.184 4.654 4.470 -0.000 0.000 0.258 230 S C 0.168 174.446 174.600 -0.535 0.000 1.068 230 S CA -0.416 57.534 58.200 -0.416 0.000 1.115 230 S CB 0.685 63.661 63.200 -0.374 0.000 1.078 230 S HN -0.109 nan 8.310 nan 0.000 0.603 231 Q N 1.659 120.983 119.800 -0.794 0.000 2.316 231 Q HA 0.500 4.840 4.340 -0.000 0.000 0.264 231 Q C -0.549 175.058 176.000 -0.655 0.000 0.987 231 Q CA -0.418 54.865 55.803 -0.867 0.000 0.852 231 Q CB 1.594 29.383 28.738 -1.582 0.000 1.287 231 Q HN 0.176 nan 8.270 nan 0.000 0.448 232 N N 1.077 119.535 118.700 -0.404 0.000 2.424 232 N HA 0.022 4.761 4.740 -0.000 0.000 0.178 232 N C 1.026 176.427 175.510 -0.181 0.000 1.060 232 N CA 0.894 53.790 53.050 -0.257 0.000 0.901 232 N CB 0.162 38.548 38.487 -0.168 0.000 0.979 232 N HN 0.865 nan 8.380 nan 0.000 0.451 233 G N 1.518 110.213 108.800 -0.176 0.000 2.602 233 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.306 233 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.306 233 G C -1.820 173.086 174.900 0.011 0.000 1.301 233 G CA 0.236 45.353 45.100 0.027 0.000 0.974 233 G HN 0.237 nan 8.290 nan 0.000 0.547 234 P HA 0.310 nan 4.420 nan 0.000 0.263 234 P C 0.689 177.979 177.300 -0.018 0.000 1.386 234 P CA 1.366 64.473 63.100 0.012 0.000 0.797 234 P CB -0.027 31.690 31.700 0.028 0.000 1.381 235 G N -0.835 107.940 108.800 -0.042 0.000 3.175 235 G HA2 0.432 4.392 3.960 -0.000 0.000 0.255 235 G HA3 0.432 4.392 3.960 -0.000 0.000 0.255 235 G C 0.265 175.120 174.900 -0.074 0.000 1.352 235 G CA -0.260 44.802 45.100 -0.063 0.000 1.037 235 G HN 0.011 nan 8.290 nan 0.000 0.556 236 T N -2.416 112.089 114.554 -0.081 0.000 3.085 236 T HA 0.414 4.763 4.350 -0.000 0.000 0.264 236 T C 0.516 175.160 174.700 -0.093 0.000 1.019 236 T CA 0.381 62.435 62.100 -0.077 0.000 0.910 236 T CB -0.609 68.222 68.868 -0.061 0.000 1.059 236 T HN 0.811 nan 8.240 nan 0.000 0.542 237 M N -0.448 119.078 119.600 -0.123 0.000 2.732 237 M HA 0.541 5.021 4.480 -0.000 0.000 0.272 237 M C -0.999 175.180 176.300 -0.201 0.000 1.203 237 M CA -1.010 54.206 55.300 -0.140 0.000 0.841 237 M CB 1.347 33.873 32.600 -0.124 0.000 1.685 237 M HN -0.017 nan 8.290 nan 0.000 0.492 238 T N -1.663 112.761 114.554 -0.217 0.000 2.918 238 T HA 0.392 4.742 4.350 -0.000 0.000 0.302 238 T C -2.283 172.180 174.700 -0.395 0.000 1.045 238 T CA -1.075 60.840 62.100 -0.307 0.000 1.114 238 T CB 0.479 69.199 68.868 -0.246 0.000 0.965 238 T HN 0.542 nan 8.240 nan 0.000 0.540 239 P HA -0.154 nan 4.420 nan 0.000 0.216 239 P C 1.316 178.076 177.300 -0.900 0.000 1.150 239 P CA 1.326 63.820 63.100 -1.010 0.000 0.837 239 P CB -0.135 30.440 31.700 -1.875 0.000 0.786 240 H N -0.171 118.369 119.070 -0.883 0.000 2.319 240 H HA -0.135 4.421 4.556 -0.000 0.000 0.297 240 H C 1.728 176.987 175.328 -0.115 0.000 1.097 240 H CA 2.076 57.977 56.048 -0.245 0.000 1.285 240 H CB -0.548 29.181 29.762 -0.055 0.000 1.368 240 H HN -0.010 nan 8.280 nan 0.000 0.495 241 N N 0.124 118.701 118.700 -0.205 0.000 2.354 241 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 241 N C 1.962 177.365 175.510 -0.179 0.000 1.021 241 N CA 0.914 53.843 53.050 -0.200 0.000 0.887 241 N CB -0.413 38.016 38.487 -0.097 0.000 0.974 241 N HN 0.528 nan 8.380 nan 0.000 0.437 242 A N 1.844 124.548 122.820 -0.193 0.000 1.873 242 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 242 A C 2.044 179.580 177.584 -0.079 0.000 1.193 242 A CA 1.165 53.115 52.037 -0.145 0.000 0.629 242 A CB -0.471 18.411 19.000 -0.196 0.000 0.826 242 A HN 0.098 nan 8.150 nan 0.000 0.447 243 I N -0.382 120.158 120.570 -0.049 0.000 2.202 243 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 243 I C 2.543 178.655 176.117 -0.009 0.000 1.091 243 I CA 0.996 62.325 61.300 0.050 0.000 1.368 243 I CB -1.507 36.610 38.000 0.195 0.000 1.058 243 I HN 0.126 nan 8.210 nan 0.000 0.410 244 V N 1.480 121.323 119.914 -0.118 0.000 2.358 244 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 244 V C 1.579 177.625 176.094 -0.080 0.000 1.047 244 V CA 1.762 63.978 62.300 -0.141 0.000 1.035 244 V CB -0.941 30.674 31.823 -0.347 0.000 0.658 244 V HN 0.482 nan 8.190 nan 0.000 0.452 245 N N 0.467 119.118 118.700 -0.082 0.000 2.434 245 N HA 0.037 4.777 4.740 -0.000 0.000 0.196 245 N C 0.668 176.164 175.510 -0.023 0.000 1.183 245 N CA 0.165 53.187 53.050 -0.046 0.000 0.849 245 N CB -0.208 38.248 38.487 -0.051 0.000 0.992 245 N HN 0.509 nan 8.380 nan 0.000 0.460 246 N N 0.019 118.714 118.700 -0.009 0.000 2.708 246 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 246 N C 0.586 176.104 175.510 0.014 0.000 1.097 246 N CA 0.135 53.196 53.050 0.018 0.000 0.710 246 N CB -0.497 38.004 38.487 0.022 0.000 1.032 246 N HN 0.413 nan 8.380 nan 0.000 0.551 247 A N 0.178 122.995 122.820 -0.005 0.000 2.168 247 A HA 0.395 4.715 4.320 -0.000 0.000 0.215 247 A C 1.181 178.768 177.584 0.005 0.000 1.152 247 A CA 1.676 53.706 52.037 -0.011 0.000 0.716 247 A CB -0.061 18.915 19.000 -0.040 0.000 0.794 247 A HN 1.231 nan 8.150 nan 0.000 0.465 248 G N -2.760 106.059 108.800 0.031 0.000 2.742 248 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.686 248 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.686 248 G C 0.012 174.948 174.900 0.061 0.000 1.220 248 G CA -0.108 45.038 45.100 0.075 0.000 0.783 248 G HN 0.736 nan 8.290 nan 0.000 0.646 249 F N 2.071 121.997 119.950 -0.039 0.000 2.192 249 F HA -0.014 4.513 4.527 -0.000 0.000 0.301 249 F C 2.376 178.105 175.800 -0.119 0.000 1.079 249 F CA 3.254 61.148 58.000 -0.175 0.000 1.303 249 F CB -0.234 38.536 39.000 -0.383 0.000 1.024 249 F HN 0.751 nan 8.300 nan 0.000 0.494 250 G N -0.217 108.562 108.800 -0.035 0.000 2.450 250 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 250 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 250 G C 1.529 176.315 174.900 -0.189 0.000 1.130 250 G CA 0.843 45.884 45.100 -0.099 0.000 0.760 250 G HN 0.331 nan 8.290 nan 0.000 0.557 251 E N 0.477 120.575 120.200 -0.169 0.000 2.208 251 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 251 E C 2.921 179.368 176.600 -0.255 0.000 0.988 251 E CA 1.382 57.678 56.400 -0.174 0.000 0.828 251 E CB -0.623 28.994 29.700 -0.138 0.000 0.763 251 E HN 0.620 nan 8.360 nan 0.000 0.478 252 T N -1.063 113.264 114.554 -0.378 0.000 2.915 252 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 252 T C 2.076 176.560 174.700 -0.361 0.000 1.071 252 T CA 0.667 62.512 62.100 -0.426 0.000 1.132 252 T CB -0.280 68.308 68.868 -0.467 0.000 0.878 252 T HN 0.073 nan 8.240 nan 0.000 0.479 253 I N 0.502 120.810 120.570 -0.438 0.000 2.286 253 I HA -0.039 4.130 4.170 -0.000 0.000 0.245 253 I C 3.162 179.183 176.117 -0.161 0.000 1.104 253 I CA 1.076 62.196 61.300 -0.300 0.000 1.397 253 I CB -0.448 37.386 38.000 -0.277 0.000 1.072 253 I HN 0.209 nan 8.210 nan 0.000 0.417 254 R N 1.000 121.410 120.500 -0.150 0.000 2.073 254 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 254 R C 2.293 178.555 176.300 -0.064 0.000 1.134 254 R CA 1.868 57.914 56.100 -0.090 0.000 0.952 254 R CB -0.067 30.181 30.300 -0.086 0.000 0.850 254 R HN 0.236 nan 8.270 nan 0.000 0.433 255 S N 0.130 115.777 115.700 -0.089 0.000 2.507 255 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 255 S C 1.658 176.314 174.600 0.094 0.000 0.988 255 S CA 0.684 58.855 58.200 -0.047 0.000 0.944 255 S CB 0.022 63.140 63.200 -0.137 0.000 0.762 255 S HN 0.307 nan 8.310 nan 0.000 0.526 256 I N 0.521 121.127 120.570 0.059 0.000 2.729 256 I HA 0.151 4.321 4.170 -0.000 0.000 0.256 256 I C 1.063 177.206 176.117 0.043 0.000 1.115 256 I CA 0.545 61.890 61.300 0.075 0.000 1.446 256 I CB 0.243 38.249 38.000 0.010 0.000 1.176 256 I HN 0.132 nan 8.210 nan 0.000 0.446 257 N N 0.047 118.756 118.700 0.015 0.000 2.595 257 N HA 0.163 4.903 4.740 -0.000 0.000 0.291 257 N C 0.773 176.294 175.510 0.018 0.000 1.706 257 N CA 0.213 53.282 53.050 0.032 0.000 0.867 257 N CB 0.545 39.054 38.487 0.037 0.000 1.414 257 N HN 0.129 nan 8.380 nan 0.000 0.492 258 G N -0.014 108.790 108.800 0.008 0.000 2.422 258 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.218 258 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.218 258 G C 1.456 176.361 174.900 0.008 0.000 1.146 258 G CA 0.963 46.060 45.100 -0.006 0.000 0.769 258 G HN 0.405 nan 8.290 nan 0.000 0.547 259 A N 0.265 123.099 122.820 0.022 0.000 1.972 259 A HA 0.121 4.440 4.320 -0.000 0.000 0.219 259 A C 2.342 179.945 177.584 0.031 0.000 1.169 259 A CA 1.282 53.335 52.037 0.026 0.000 0.635 259 A CB -0.245 18.777 19.000 0.036 0.000 0.810 259 A HN 0.384 nan 8.150 nan 0.000 0.446 260 L N -1.997 119.249 121.223 0.038 0.000 2.408 260 L HA 0.085 4.425 4.340 -0.000 0.000 0.215 260 L C 2.205 179.097 176.870 0.036 0.000 1.081 260 L CA 0.633 55.498 54.840 0.043 0.000 0.840 260 L CB -0.141 41.953 42.059 0.059 0.000 1.002 260 L HN 0.380 nan 8.230 nan 0.000 0.468 261 E N -0.955 119.261 120.200 0.026 0.000 2.290 261 E HA 0.069 4.419 4.350 -0.000 0.000 0.197 261 E C 0.669 177.275 176.600 0.011 0.000 0.948 261 E CA -0.043 56.369 56.400 0.020 0.000 0.895 261 E CB 0.507 30.212 29.700 0.008 0.000 0.865 261 E HN 0.355 nan 8.360 nan 0.000 0.486 262 c N 1.006 119.608 118.600 0.003 0.000 2.470 262 c HA 0.130 4.700 4.570 -0.000 0.000 0.350 262 c C 0.848 174.941 174.090 0.006 0.000 1.341 262 c CA -0.275 56.053 56.329 -0.001 0.000 2.440 262 c CB -0.334 42.168 42.510 -0.013 0.000 2.295 262 c HN 0.555 nan 8.230 nan 0.000 0.645 263 N N 0.264 118.967 118.700 0.005 0.000 2.708 263 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 263 N C 0.659 176.175 175.510 0.011 0.000 1.017 263 N CA 0.846 53.900 53.050 0.007 0.000 0.742 263 N CB -1.089 37.401 38.487 0.005 0.000 0.943 263 N HN 1.328 nan 8.380 nan 0.000 0.539 264 G N -2.774 106.034 108.800 0.014 0.000 2.194 264 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 264 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 264 G C 1.137 176.048 174.900 0.020 0.000 0.987 264 G CA 0.374 45.484 45.100 0.017 0.000 0.635 264 G HN 0.713 nan 8.290 nan 0.000 0.520 265 G N 0.110 108.922 108.800 0.020 0.000 2.446 265 G HA2 0.011 3.971 3.960 -0.000 0.000 0.217 265 G HA3 0.011 3.971 3.960 -0.000 0.000 0.217 265 G C 0.779 175.697 174.900 0.030 0.000 1.168 265 G CA 1.533 46.647 45.100 0.024 0.000 0.771 265 G HN 0.933 nan 8.290 nan 0.000 0.551 266 N N -0.585 118.135 118.700 0.032 0.000 2.751 266 N HA 0.244 4.984 4.740 -0.000 0.000 0.234 266 N C -2.257 173.278 175.510 0.042 0.000 1.403 266 N CA -1.254 51.820 53.050 0.041 0.000 0.747 266 N CB 1.566 40.084 38.487 0.052 0.000 1.326 266 N HN -0.145 nan 8.380 nan 0.000 0.532 267 P HA -0.067 nan 4.420 nan 0.000 0.218 267 P C 1.068 178.395 177.300 0.045 0.000 1.148 267 P CA 1.062 64.184 63.100 0.037 0.000 0.822 267 P CB 0.410 32.128 31.700 0.031 0.000 0.784 268 A N -0.510 122.340 122.820 0.049 0.000 1.897 268 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 268 A C 2.219 179.851 177.584 0.080 0.000 1.181 268 A CA 1.297 53.367 52.037 0.056 0.000 0.620 268 A CB -1.054 17.977 19.000 0.051 0.000 0.821 268 A HN 0.068 nan 8.150 nan 0.000 0.443 269 Q N -0.248 119.609 119.800 0.095 0.000 2.230 269 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 269 Q C 2.236 178.278 176.000 0.069 0.000 0.963 269 Q CA 1.242 57.132 55.803 0.145 0.000 0.866 269 Q CB -0.754 28.085 28.738 0.169 0.000 0.931 269 Q HN 0.476 nan 8.270 nan 0.000 0.452 270 V N 0.861 120.805 119.914 0.050 0.000 2.307 270 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 270 V C 2.367 178.507 176.094 0.078 0.000 1.045 270 V CA 1.879 64.205 62.300 0.043 0.000 1.024 270 V CB -0.463 31.383 31.823 0.039 0.000 0.651 270 V HN 0.290 nan 8.190 nan 0.000 0.449 271 Q N 0.016 119.858 119.800 0.071 0.000 2.167 271 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 271 Q C 2.396 178.439 176.000 0.072 0.000 0.970 271 Q CA 2.093 57.938 55.803 0.068 0.000 0.855 271 Q CB -0.538 28.230 28.738 0.051 0.000 0.911 271 Q HN 0.539 nan 8.270 nan 0.000 0.438 272 S N -0.572 115.182 115.700 0.089 0.000 2.355 272 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 272 S C 1.841 176.514 174.600 0.121 0.000 1.031 272 S CA 1.107 59.373 58.200 0.111 0.000 0.993 272 S CB -0.112 63.196 63.200 0.181 0.000 0.859 272 S HN 0.445 nan 8.310 nan 0.000 0.453 273 R N 0.310 120.872 120.500 0.103 0.000 2.096 273 R HA -0.088 4.252 4.340 -0.000 0.000 0.240 273 R C 2.259 178.653 176.300 0.157 0.000 1.139 273 R CA 1.963 58.135 56.100 0.121 0.000 0.952 273 R CB -0.585 29.764 30.300 0.081 0.000 0.854 273 R HN 0.473 nan 8.270 nan 0.000 0.436 274 I N 1.044 121.703 120.570 0.148 0.000 2.179 274 I HA -0.296 3.873 4.170 -0.000 0.000 0.242 274 I C 1.848 177.943 176.117 -0.036 0.000 1.088 274 I CA 1.055 62.375 61.300 0.033 0.000 1.357 274 I CB -0.412 37.647 38.000 0.097 0.000 1.051 274 I HN 0.177 nan 8.210 nan 0.000 0.409 275 N N 1.095 119.787 118.700 -0.014 0.000 2.037 275 N HA -0.260 4.480 4.740 -0.000 0.000 0.196 275 N C 1.839 177.281 175.510 -0.114 0.000 1.034 275 N CA 1.539 54.560 53.050 -0.049 0.000 0.861 275 N CB -0.373 38.103 38.487 -0.018 0.000 1.039 275 N HN 0.228 nan 8.380 nan 0.000 0.427 276 K N 0.290 120.611 120.400 -0.131 0.000 2.167 276 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 276 K C 1.827 178.172 176.600 -0.426 0.000 1.052 276 K CA 0.430 56.529 56.287 -0.314 0.000 0.956 276 K CB -0.620 31.702 32.500 -0.297 0.000 0.735 276 K HN 0.068 nan 8.250 nan 0.000 0.451 277 F N 1.386 121.067 119.950 -0.449 0.000 2.126 277 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 277 F C 1.673 177.288 175.800 -0.308 0.000 1.096 277 F CA 2.025 59.735 58.000 -0.482 0.000 1.255 277 F CB -0.875 37.514 39.000 -1.019 0.000 0.997 277 F HN 0.042 nan 8.300 nan 0.000 0.479 278 T N 0.361 114.675 114.554 -0.400 0.000 2.777 278 T HA -0.189 4.160 4.350 -0.000 0.000 0.266 278 T C 1.861 176.416 174.700 -0.242 0.000 1.040 278 T CA 1.558 63.417 62.100 -0.401 0.000 1.141 278 T CB -0.287 68.438 68.868 -0.238 0.000 0.868 278 T HN 0.383 nan 8.240 nan 0.000 0.444 279 Q N -0.018 119.684 119.800 -0.163 0.000 2.061 279 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 279 Q C 2.036 178.096 176.000 0.100 0.000 0.984 279 Q CA 1.411 57.187 55.803 -0.045 0.000 0.846 279 Q CB -0.279 28.439 28.738 -0.032 0.000 0.902 279 Q HN 0.422 nan 8.270 nan 0.000 0.421 280 F N 0.603 120.449 119.950 -0.173 0.000 2.186 280 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 280 F C 2.731 178.428 175.800 -0.172 0.000 1.090 280 F CA 1.536 59.448 58.000 -0.148 0.000 1.307 280 F CB -1.367 37.590 39.000 -0.072 0.000 1.019 280 F HN 0.181 nan 8.300 nan 0.000 0.489 281 T N -2.381 112.109 114.554 -0.106 0.000 2.915 281 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 281 T C 1.791 176.413 174.700 -0.129 0.000 1.071 281 T CA 0.861 62.846 62.100 -0.192 0.000 1.132 281 T CB -0.290 68.326 68.868 -0.421 0.000 0.878 281 T HN 0.165 nan 8.240 nan 0.000 0.479 282 Q N 0.936 120.667 119.800 -0.114 0.000 2.046 282 Q HA 0.074 4.414 4.340 -0.000 0.000 0.200 282 Q C 2.528 178.489 176.000 -0.065 0.000 0.975 282 Q CA 1.217 56.970 55.803 -0.083 0.000 0.836 282 Q CB -0.471 28.224 28.738 -0.071 0.000 0.896 282 Q HN 0.584 nan 8.270 nan 0.000 0.428 283 I N 0.717 121.255 120.570 -0.054 0.000 2.248 283 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 283 I C 1.765 177.833 176.117 -0.082 0.000 1.107 283 I CA 1.139 62.395 61.300 -0.074 0.000 1.373 283 I CB -0.136 37.797 38.000 -0.111 0.000 1.055 283 I HN 0.123 nan 8.210 nan 0.000 0.418 284 L N 0.195 121.371 121.223 -0.077 0.000 2.628 284 L HA 0.295 4.635 4.340 -0.000 0.000 0.229 284 L C 1.272 178.103 176.870 -0.064 0.000 1.137 284 L CA 0.152 54.946 54.840 -0.078 0.000 0.909 284 L CB -0.261 41.752 42.059 -0.077 0.000 1.137 284 L HN 0.390 nan 8.230 nan 0.000 0.470 285 G N 1.085 109.848 108.800 -0.062 0.000 2.295 285 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.287 285 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.287 285 G C 0.201 175.071 174.900 -0.049 0.000 1.055 285 G CA 0.770 45.838 45.100 -0.053 0.000 0.922 285 G HN 0.353 nan 8.290 nan 0.000 0.503 286 T N -1.157 113.361 114.554 -0.059 0.000 2.841 286 T HA 0.846 5.196 4.350 -0.000 0.000 0.276 286 T C 0.746 175.402 174.700 -0.074 0.000 1.003 286 T CA 0.764 62.835 62.100 -0.049 0.000 0.995 286 T CB 1.497 70.348 68.868 -0.029 0.000 1.260 286 T HN 0.993 nan 8.240 nan 0.000 0.581 287 T N -1.175 113.345 114.554 -0.057 0.000 2.940 287 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 287 T C 1.464 176.111 174.700 -0.088 0.000 1.033 287 T CA 0.026 62.084 62.100 -0.071 0.000 1.033 287 T CB 1.012 69.866 68.868 -0.024 0.000 1.079 287 T HN 0.724 nan 8.240 nan 0.000 0.496 288 T N -1.487 112.994 114.554 -0.121 0.000 2.995 288 T HA 0.368 4.718 4.350 -0.000 0.000 0.269 288 T C 1.479 176.288 174.700 0.182 0.000 1.091 288 T CA 0.562 62.607 62.100 -0.092 0.000 1.128 288 T CB -1.241 67.574 68.868 -0.089 0.000 0.891 288 T HN 1.860 nan 8.240 nan 0.000 0.492 289 G N 2.420 111.288 108.800 0.113 0.000 2.752 289 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.234 289 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.234 289 G C -2.644 172.337 174.900 0.134 0.000 1.367 289 G CA -0.402 44.776 45.100 0.130 0.000 0.879 289 G HN 0.631 nan 8.290 nan 0.000 0.563 290 P HA 0.312 nan 4.420 nan 0.000 0.284 290 P C -0.077 177.296 177.300 0.120 0.000 1.292 290 P CA -0.351 62.807 63.100 0.097 0.000 0.800 290 P CB 0.330 32.071 31.700 0.068 0.000 1.188 291 N N -0.365 118.391 118.700 0.093 0.000 2.669 291 N HA -0.154 4.586 4.740 -0.000 0.000 0.266 291 N C 0.881 176.468 175.510 0.129 0.000 1.024 291 N CA 0.364 53.466 53.050 0.087 0.000 0.766 291 N CB -1.262 37.258 38.487 0.055 0.000 0.898 291 N HN 0.423 nan 8.380 nan 0.000 0.548 292 L N -1.156 120.166 121.223 0.166 0.000 2.240 292 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 292 L C 1.524 178.546 176.870 0.253 0.000 1.106 292 L CA 0.859 55.860 54.840 0.268 0.000 0.793 292 L CB -0.189 42.010 42.059 0.232 0.000 0.927 292 L HN 0.447 nan 8.230 nan 0.000 0.446 293 S N -1.024 114.758 115.700 0.138 0.000 2.766 293 S HA 0.644 5.114 4.470 -0.000 0.000 0.307 293 S C -0.289 174.335 174.600 0.039 0.000 1.121 293 S CA -0.542 57.714 58.200 0.093 0.000 0.980 293 S CB 2.277 65.522 63.200 0.075 0.000 1.159 293 S HN 0.319 nan 8.310 nan 0.000 0.546 294 c N 0.000 118.611 118.600 0.018 0.000 2.653 294 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 294 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 294 c CB 0.000 42.490 42.510 -0.033 0.000 2.134 294 c HN 0.000 nan 8.230 nan 0.000 0.568