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 1k4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLELFDVSYE ELXXXXXXXX XXXXXXXXXX RLGWEVICSQ GMESDEFDGP DATA SEQUENCE GTRYILGICE GQLVCSVRFT SLDRPNMITH TFQHCFSDVT LPAYGTESSR DATA SEQUENCE FFVDKARARA LLGEHYPISQ VLFLAMVNWA QNNAYGNIYT IVSRAMLKIL DATA SEQUENCE TRSGWQIKVI KEAFLTEKER IYLLTLPAGQ DDKQQLGGDV VSRTGCPPVA DATA SEQUENCE VTTWPLTLPV XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXH 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 3.880 125.084 121.223 -0.031 0.000 2.298 2 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 2 L C -1.240 175.651 176.870 0.034 0.000 1.013 2 L CA 0.314 55.138 54.840 -0.027 0.000 0.824 2 L CB 1.557 43.568 42.059 -0.080 0.000 1.221 2 L HN 0.666 nan 8.230 nan 0.000 0.418 3 E N 5.123 125.365 120.200 0.069 0.000 2.151 3 E HA 0.599 4.949 4.350 -0.000 0.000 0.275 3 E C -1.288 175.429 176.600 0.196 0.000 0.936 3 E CA -0.250 56.235 56.400 0.143 0.000 0.777 3 E CB 1.552 31.368 29.700 0.193 0.000 1.108 3 E HN 0.385 nan 8.360 nan 0.000 0.401 4 L N 5.334 126.660 121.223 0.172 0.000 2.349 4 L HA 0.605 4.944 4.340 -0.000 0.000 0.278 4 L C -0.774 176.116 176.870 0.032 0.000 0.996 4 L CA -0.742 54.173 54.840 0.125 0.000 0.825 4 L CB -0.080 42.108 42.059 0.214 0.000 1.243 4 L HN 0.589 nan 8.230 nan 0.000 0.412 5 F N 0.817 120.753 119.950 -0.023 0.000 2.741 5 F HA 0.679 5.206 4.527 -0.001 0.000 0.313 5 F C -1.113 174.879 175.800 0.320 0.000 1.153 5 F CA -1.125 56.787 58.000 -0.148 0.000 0.931 5 F CB 1.351 40.261 39.000 -0.150 0.000 1.335 5 F HN 0.447 nan 8.300 nan 0.000 0.460 6 D N 0.922 121.689 120.400 0.612 0.000 2.299 6 D HA 0.612 5.252 4.640 -0.000 0.000 0.243 6 D C -1.048 175.564 176.300 0.520 0.000 0.982 6 D CA -0.691 53.604 54.000 0.492 0.000 0.924 6 D CB 2.495 43.675 40.800 0.633 0.000 1.238 6 D HN 0.896 nan 8.370 nan 0.000 0.484 7 V N -1.853 118.312 119.914 0.419 0.000 2.888 7 V HA 0.618 4.738 4.120 -0.000 0.000 0.309 7 V C 0.046 176.406 176.094 0.443 0.000 1.114 7 V CA -0.972 61.592 62.300 0.440 0.000 0.940 7 V CB 1.016 33.111 31.823 0.453 0.000 1.021 7 V HN 0.812 nan 8.190 nan 0.000 0.426 8 S N 2.427 118.361 115.700 0.390 0.000 2.652 8 S HA 0.426 4.895 4.470 -0.000 0.000 0.270 8 S C 0.714 175.580 174.600 0.443 0.000 1.243 8 S CA 0.113 58.549 58.200 0.393 0.000 0.999 8 S CB 0.938 64.324 63.200 0.310 0.000 0.973 8 S HN 1.202 nan 8.310 nan 0.000 0.544 9 Y N 1.609 122.132 120.300 0.371 0.000 2.165 9 Y HA -0.133 4.417 4.550 -0.001 0.000 0.286 9 Y C 1.986 178.014 175.900 0.214 0.000 1.155 9 Y CA 2.304 60.616 58.100 0.354 0.000 1.164 9 Y CB -0.630 38.015 38.460 0.308 0.000 0.978 9 Y HN 0.814 nan 8.280 nan 0.000 0.513 10 E N 0.450 120.814 120.200 0.274 0.000 2.209 10 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 10 E C 1.832 178.464 176.600 0.053 0.000 0.993 10 E CA 1.858 58.341 56.400 0.139 0.000 0.819 10 E CB -0.172 29.640 29.700 0.187 0.000 0.745 10 E HN 0.686 nan 8.360 nan 0.000 0.477 11 E N -0.285 119.976 120.200 0.101 0.000 2.318 11 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 11 E C 0.489 177.125 176.600 0.060 0.000 0.998 11 E CA 0.015 56.467 56.400 0.086 0.000 0.859 11 E CB 0.270 30.064 29.700 0.156 0.000 0.812 11 E HN 0.186 nan 8.360 nan 0.000 0.492 32 L N 1.154 122.429 121.223 0.088 0.000 2.044 32 L HA 0.392 4.732 4.340 -0.000 0.000 0.205 32 L C 2.323 179.243 176.870 0.085 0.000 1.075 32 L CA 3.217 58.100 54.840 0.071 0.000 0.747 32 L CB -0.719 41.366 42.059 0.043 0.000 0.903 32 L HN 0.470 nan 8.230 nan 0.000 0.435 33 G N -1.116 107.746 108.800 0.103 0.000 2.443 33 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 33 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 33 G C 1.459 176.424 174.900 0.108 0.000 1.131 33 G CA 0.514 45.668 45.100 0.091 0.000 0.775 33 G HN 0.622 nan 8.290 nan 0.000 0.547 34 W N 1.097 122.398 121.300 0.002 0.000 2.402 34 W HA -0.022 4.637 4.660 -0.000 0.000 0.286 34 W C 2.083 178.595 176.519 -0.011 0.000 1.221 34 W CA 1.452 58.800 57.345 0.004 0.000 1.257 34 W CB 0.250 29.712 29.460 0.003 0.000 1.120 34 W HN 0.345 nan 8.180 nan 0.000 0.551 35 E N 0.037 120.293 120.200 0.095 0.000 2.299 35 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 35 E C 1.911 178.475 176.600 -0.059 0.000 0.998 35 E CA 0.817 57.222 56.400 0.009 0.000 0.851 35 E CB -0.490 29.239 29.700 0.048 0.000 0.795 35 E HN -0.007 nan 8.360 nan 0.000 0.492 36 V N 0.712 120.596 119.914 -0.051 0.000 2.358 36 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 36 V C 2.257 178.280 176.094 -0.118 0.000 1.047 36 V CA 1.649 63.911 62.300 -0.063 0.000 1.035 36 V CB -0.393 31.407 31.823 -0.037 0.000 0.658 36 V HN 0.301 nan 8.190 nan 0.000 0.452 37 I N -0.492 119.961 120.570 -0.194 0.000 2.113 37 I HA -0.291 3.879 4.170 -0.000 0.000 0.238 37 I C 2.630 178.577 176.117 -0.284 0.000 1.070 37 I CA 1.796 62.927 61.300 -0.283 0.000 1.332 37 I CB -0.675 37.021 38.000 -0.507 0.000 1.044 37 I HN 0.327 nan 8.210 nan 0.000 0.402 38 C N 0.406 119.518 119.300 -0.312 0.000 2.401 38 C HA -0.174 4.285 4.460 -0.000 0.000 0.276 38 C C 3.190 178.075 174.990 -0.175 0.000 1.233 38 C CA 1.402 60.275 59.018 -0.243 0.000 1.753 38 C CB -1.356 26.277 27.740 -0.178 0.000 2.029 38 C HN 0.674 nan 8.230 nan 0.000 0.478 39 S N 0.029 115.649 115.700 -0.133 0.000 2.595 39 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 39 S C 1.308 175.842 174.600 -0.111 0.000 0.974 39 S CA 1.132 59.272 58.200 -0.100 0.000 0.942 39 S CB -0.496 62.664 63.200 -0.067 0.000 0.766 39 S HN 0.818 nan 8.310 nan 0.000 0.536 40 Q N 0.019 119.731 119.800 -0.145 0.000 2.149 40 Q HA 0.335 4.675 4.340 -0.000 0.000 0.221 40 Q C 0.743 176.579 176.000 -0.275 0.000 0.807 40 Q CA -0.059 55.657 55.803 -0.145 0.000 1.000 40 Q CB 1.147 29.838 28.738 -0.079 0.000 1.157 40 Q HN 0.583 nan 8.270 nan 0.000 0.487 41 G N 0.509 109.133 108.800 -0.293 0.000 2.477 41 G HA2 0.401 4.361 3.960 -0.000 0.000 0.304 41 G HA3 0.401 4.361 3.960 -0.000 0.000 0.304 41 G C 0.009 174.687 174.900 -0.370 0.000 1.175 41 G CA -0.633 44.236 45.100 -0.385 0.000 0.907 41 G HN -0.013 nan 8.290 nan 0.000 0.509 42 M N 1.343 120.706 119.600 -0.395 0.000 2.268 42 M HA 0.103 4.582 4.480 -0.000 0.000 0.349 42 M C -0.162 176.050 176.300 -0.147 0.000 1.485 42 M CA -0.024 55.117 55.300 -0.266 0.000 1.094 42 M CB 0.224 32.706 32.600 -0.198 0.000 1.843 42 M HN 0.518 nan 8.290 nan 0.000 0.460 43 E N 1.692 121.828 120.200 -0.108 0.000 2.417 43 E HA 0.183 4.533 4.350 -0.000 0.000 0.261 43 E C 0.064 176.648 176.600 -0.026 0.000 1.000 43 E CA -0.099 56.263 56.400 -0.063 0.000 0.919 43 E CB -0.022 29.648 29.700 -0.049 0.000 0.955 43 E HN 0.463 nan 8.360 nan 0.000 0.455 44 S N 2.629 118.326 115.700 -0.004 0.000 2.548 44 S HA 0.077 4.547 4.470 -0.000 0.000 0.266 44 S C 0.195 174.802 174.600 0.012 0.000 1.374 44 S CA 0.683 58.902 58.200 0.033 0.000 0.997 44 S CB -0.018 63.216 63.200 0.056 0.000 0.855 44 S HN 0.784 nan 8.310 nan 0.000 0.534 45 D N -1.020 119.382 120.400 0.004 0.000 2.759 45 D HA 0.336 4.976 4.640 -0.000 0.000 0.321 45 D C 0.100 176.285 176.300 -0.192 0.000 1.267 45 D CA -0.740 53.218 54.000 -0.070 0.000 0.933 45 D CB -0.229 40.561 40.800 -0.016 0.000 1.431 45 D HN 0.256 nan 8.370 nan 0.000 0.504 46 E N -0.682 119.263 120.200 -0.425 0.000 2.233 46 E HA -0.076 4.274 4.350 -0.000 0.000 0.199 46 E C 0.754 176.967 176.600 -0.646 0.000 1.004 46 E CA 1.490 57.514 56.400 -0.627 0.000 0.819 46 E CB -0.502 28.631 29.700 -0.945 0.000 0.738 46 E HN 0.480 nan 8.360 nan 0.000 0.478 47 F N 0.529 120.429 119.950 -0.082 0.000 2.692 47 F HA 0.174 4.701 4.527 0.001 0.000 0.303 47 F C 0.196 175.931 175.800 -0.109 0.000 1.114 47 F CA -0.181 57.752 58.000 -0.111 0.000 1.361 47 F CB 0.358 39.291 39.000 -0.112 0.000 1.063 47 F HN -0.233 nan 8.300 nan 0.000 0.550 48 D N 1.511 121.912 120.400 0.001 0.000 2.479 48 D HA 0.466 5.106 4.640 -0.000 0.000 0.218 48 D C 0.453 176.500 176.300 -0.422 0.000 1.131 48 D CA 0.337 54.343 54.000 0.010 0.000 0.916 48 D CB 1.271 42.182 40.800 0.187 0.000 1.022 48 D HN 0.379 nan 8.370 nan 0.000 0.515 49 G N 1.778 110.132 108.800 -0.744 0.000 2.606 49 G HA2 0.408 4.368 3.960 -0.000 0.000 0.300 49 G HA3 0.408 4.368 3.960 -0.000 0.000 0.300 49 G C -3.084 171.342 174.900 -0.790 0.000 1.360 49 G CA -1.098 43.205 45.100 -1.328 0.000 0.783 49 G HN -0.019 nan 8.290 nan 0.000 0.484 50 P HA 0.231 nan 4.420 nan 0.000 0.264 50 P C 1.109 178.441 177.300 0.053 0.000 1.173 50 P CA 2.314 65.473 63.100 0.099 0.000 0.761 50 P CB 0.826 32.604 31.700 0.131 0.000 0.794 51 G N 1.388 110.266 108.800 0.130 0.000 2.358 51 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.224 51 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.224 51 G C 0.307 175.267 174.900 0.101 0.000 1.073 51 G CA 0.102 45.267 45.100 0.109 0.000 0.635 51 G HN 0.628 nan 8.290 nan 0.000 0.509 52 T N 3.464 118.046 114.554 0.047 0.000 2.888 52 T HA 0.528 4.878 4.350 -0.000 0.000 0.301 52 T C 0.600 175.259 174.700 -0.068 0.000 1.001 52 T CA 0.333 62.397 62.100 -0.061 0.000 1.147 52 T CB 0.772 69.557 68.868 -0.139 0.000 0.931 52 T HN 0.477 nan 8.240 nan 0.000 0.541 53 R N 1.755 122.157 120.500 -0.164 0.000 2.873 53 R HA 0.623 4.963 4.340 -0.000 0.000 0.264 53 R C -1.311 174.750 176.300 -0.398 0.000 1.026 53 R CA -0.833 55.233 56.100 -0.057 0.000 1.002 53 R CB 1.547 31.969 30.300 0.204 0.000 1.174 53 R HN 0.553 nan 8.270 nan 0.000 0.488 54 Y N 0.082 120.427 120.300 0.076 0.000 2.524 54 Y HA 0.484 5.033 4.550 -0.000 0.000 0.347 54 Y C -0.112 175.757 175.900 -0.051 0.000 1.005 54 Y CA -0.848 57.242 58.100 -0.018 0.000 1.025 54 Y CB 1.644 40.093 38.460 -0.018 0.000 1.275 54 Y HN 0.261 nan 8.280 nan 0.000 0.460 55 I N 4.156 124.759 120.570 0.054 0.000 2.354 55 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 55 I C -0.974 175.094 176.117 -0.082 0.000 0.989 55 I CA -0.625 60.694 61.300 0.033 0.000 1.188 55 I CB 1.203 39.275 38.000 0.120 0.000 1.342 55 I HN 0.372 nan 8.210 nan 0.000 0.457 56 L N 5.601 126.637 121.223 -0.310 0.000 2.346 56 L HA 0.630 4.970 4.340 -0.000 0.000 0.276 56 L C 0.314 176.999 176.870 -0.309 0.000 1.006 56 L CA -0.703 53.922 54.840 -0.357 0.000 0.817 56 L CB 1.900 43.647 42.059 -0.520 0.000 1.272 56 L HN 0.626 nan 8.230 nan 0.000 0.421 57 G N 4.118 112.831 108.800 -0.145 0.000 2.415 57 G HA2 0.686 4.645 3.960 -0.000 0.000 0.317 57 G HA3 0.686 4.645 3.960 -0.000 0.000 0.317 57 G C -0.684 174.187 174.900 -0.049 0.000 1.152 57 G CA -0.269 44.792 45.100 -0.065 0.000 0.956 57 G HN 0.429 nan 8.290 nan 0.000 0.458 58 I N 1.552 122.132 120.570 0.018 0.000 2.433 58 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 58 I C -0.600 175.529 176.117 0.019 0.000 1.001 58 I CA -0.747 60.571 61.300 0.029 0.000 1.119 58 I CB 2.313 40.380 38.000 0.113 0.000 1.289 58 I HN 0.399 nan 8.210 nan 0.000 0.438 59 C N 6.711 126.000 119.300 -0.019 0.000 2.381 59 C HA 0.398 4.858 4.460 -0.000 0.000 0.328 59 C C 0.036 175.010 174.990 -0.028 0.000 1.190 59 C CA -0.221 58.774 59.018 -0.038 0.000 1.369 59 C CB -0.162 27.526 27.740 -0.088 0.000 2.029 59 C HN 0.917 nan 8.230 nan 0.000 0.448 60 E N 3.485 123.677 120.200 -0.014 0.000 2.252 60 E HA -0.201 4.149 4.350 -0.000 0.000 0.218 60 E C 1.018 177.618 176.600 0.000 0.000 1.253 60 E CA 1.492 57.888 56.400 -0.008 0.000 0.705 60 E CB -1.530 28.158 29.700 -0.019 0.000 1.172 60 E HN 1.883 nan 8.360 nan 0.000 0.369 61 G N -0.137 108.673 108.800 0.017 0.000 2.168 61 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.263 61 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.263 61 G C 0.190 175.086 174.900 -0.006 0.000 0.977 61 G CA 0.979 46.093 45.100 0.023 0.000 0.659 61 G HN 0.389 nan 8.290 nan 0.000 0.533 62 Q N -1.225 118.562 119.800 -0.021 0.000 2.394 62 Q HA 0.669 5.009 4.340 -0.000 0.000 0.273 62 Q C -0.590 175.379 176.000 -0.051 0.000 1.089 62 Q CA -1.186 54.592 55.803 -0.041 0.000 0.812 62 Q CB 2.258 30.976 28.738 -0.034 0.000 1.353 62 Q HN 0.219 nan 8.270 nan 0.000 0.438 63 L N 3.107 124.294 121.223 -0.061 0.000 2.385 63 L HA 0.086 4.426 4.340 -0.000 0.000 0.281 63 L C 0.359 177.233 176.870 0.007 0.000 1.106 63 L CA 0.439 55.252 54.840 -0.044 0.000 0.856 63 L CB 0.862 42.886 42.059 -0.057 0.000 1.186 63 L HN 0.707 nan 8.230 nan 0.000 0.453 64 V N 2.651 122.541 119.914 -0.039 0.000 3.431 64 V HA 0.300 4.420 4.120 -0.000 0.000 0.253 64 V C 0.512 176.490 176.094 -0.193 0.000 1.184 64 V CA 0.659 62.901 62.300 -0.096 0.000 1.104 64 V CB -0.283 31.468 31.823 -0.120 0.000 0.799 64 V HN 0.909 nan 8.190 nan 0.000 0.462 65 C N -0.389 118.833 119.300 -0.129 0.000 3.275 65 C HA 0.912 5.372 4.460 -0.000 0.000 0.340 65 C C -0.592 174.362 174.990 -0.060 0.000 1.366 65 C CA 0.046 58.930 59.018 -0.225 0.000 1.227 65 C CB 0.989 28.552 27.740 -0.294 0.000 1.512 65 C HN 1.449 nan 8.230 nan 0.000 0.461 66 S N 0.117 115.761 115.700 -0.093 0.000 2.627 66 S HA 0.819 5.289 4.470 -0.000 0.000 0.268 66 S C -1.725 172.778 174.600 -0.162 0.000 1.130 66 S CA -0.067 58.092 58.200 -0.068 0.000 0.819 66 S CB 0.985 64.197 63.200 0.020 0.000 1.100 66 S HN 2.680 nan 8.310 nan 0.000 0.465 67 V N 0.459 120.299 119.914 -0.124 0.000 3.147 67 V HA 0.759 4.878 4.120 -0.000 0.000 0.299 67 V C -1.391 174.547 176.094 -0.260 0.000 1.302 67 V CA -0.655 61.528 62.300 -0.196 0.000 1.015 67 V CB 2.209 33.903 31.823 -0.216 0.000 1.086 67 V HN 1.216 nan 8.190 nan 0.000 0.437 68 R N 3.569 123.861 120.500 -0.346 0.000 2.589 68 R HA 0.685 5.025 4.340 -0.000 0.000 0.293 68 R C -1.937 173.962 176.300 -0.669 0.000 0.963 68 R CA -0.417 55.428 56.100 -0.426 0.000 0.905 68 R CB 1.550 31.718 30.300 -0.221 0.000 1.144 68 R HN 0.599 nan 8.270 nan 0.000 0.459 69 F N 1.325 121.024 119.950 -0.420 0.000 2.482 69 F HA 0.405 4.931 4.527 -0.002 0.000 0.331 69 F C -0.050 175.597 175.800 -0.256 0.000 1.115 69 F CA -0.467 57.326 58.000 -0.345 0.000 0.955 69 F CB 2.714 41.412 39.000 -0.504 0.000 1.136 69 F HN 0.347 nan 8.300 nan 0.000 0.452 70 T N 1.507 116.054 114.554 -0.013 0.000 2.893 70 T HA 0.320 4.669 4.350 -0.000 0.000 0.293 70 T C -0.517 174.155 174.700 -0.047 0.000 1.027 70 T CA -0.850 61.219 62.100 -0.053 0.000 0.988 70 T CB 1.597 70.386 68.868 -0.133 0.000 1.043 70 T HN 0.426 nan 8.240 nan 0.000 0.461 71 S N 2.297 117.983 115.700 -0.024 0.000 2.562 71 S HA 0.161 4.631 4.470 -0.000 0.000 0.281 71 S C 1.716 176.265 174.600 -0.085 0.000 1.333 71 S CA -0.610 57.563 58.200 -0.044 0.000 1.052 71 S CB 0.309 63.520 63.200 0.018 0.000 0.884 71 S HN 0.545 nan 8.310 nan 0.000 0.506 72 L N 1.632 122.782 121.223 -0.122 0.000 2.191 72 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 72 L C 1.855 178.679 176.870 -0.077 0.000 1.103 72 L CA 1.224 55.981 54.840 -0.137 0.000 0.769 72 L CB -0.567 41.370 42.059 -0.203 0.000 0.908 72 L HN 0.698 nan 8.230 nan 0.000 0.438 73 D N -1.567 118.813 120.400 -0.032 0.000 2.347 73 D HA -0.056 4.584 4.640 -0.000 0.000 0.213 73 D C 0.982 177.292 176.300 0.017 0.000 0.985 73 D CA 0.220 54.224 54.000 0.007 0.000 0.879 73 D CB 0.077 40.899 40.800 0.037 0.000 0.919 73 D HN 0.022 nan 8.370 nan 0.000 0.526 74 R N 0.686 121.184 120.500 -0.003 0.000 2.543 74 R HA 0.413 4.753 4.340 -0.000 0.000 0.268 74 R C -2.435 173.840 176.300 -0.041 0.000 1.067 74 R CA -2.222 53.877 56.100 -0.001 0.000 1.142 74 R CB -0.471 29.828 30.300 -0.001 0.000 1.110 74 R HN 0.044 nan 8.270 nan 0.000 0.549 75 P HA 0.012 nan 4.420 nan 0.000 0.265 75 P C -0.681 176.471 177.300 -0.248 0.000 1.193 75 P CA 0.295 63.204 63.100 -0.318 0.000 0.765 75 P CB 0.446 31.916 31.700 -0.383 0.000 0.823 76 N N 0.881 119.311 118.700 -0.450 0.000 3.243 76 N HA 0.325 5.064 4.740 -0.000 0.000 0.280 76 N C 0.375 175.361 175.510 -0.873 0.000 1.545 76 N CA -0.855 51.700 53.050 -0.826 0.000 0.854 76 N CB 0.230 38.448 38.487 -0.448 0.000 1.612 76 N HN 0.041 nan 8.380 nan 0.000 0.577 77 M N -0.227 118.811 119.600 -0.937 0.000 2.296 77 M HA 0.084 4.564 4.480 -0.000 0.000 0.265 77 M C 1.118 177.420 176.300 0.002 0.000 1.064 77 M CA 1.423 56.482 55.300 -0.402 0.000 1.109 77 M CB -0.495 31.972 32.600 -0.221 0.000 1.396 77 M HN 0.527 nan 8.290 nan 0.000 0.430 78 I N -0.423 120.142 120.570 -0.008 0.000 2.333 78 I HA -0.190 3.980 4.170 -0.000 0.000 0.246 78 I C 2.512 178.726 176.117 0.162 0.000 1.106 78 I CA 1.531 62.908 61.300 0.128 0.000 1.411 78 I CB -0.431 37.566 38.000 -0.004 0.000 1.082 78 I HN 0.359 nan 8.210 nan 0.000 0.420 79 T N -2.980 111.645 114.554 0.119 0.000 3.023 79 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 79 T C 1.480 176.388 174.700 0.347 0.000 1.093 79 T CA 0.942 63.178 62.100 0.226 0.000 1.129 79 T CB -0.264 68.763 68.868 0.264 0.000 0.899 79 T HN 0.421 nan 8.240 nan 0.000 0.491 80 H N 0.398 119.508 119.070 0.066 0.000 2.302 80 H HA 0.158 4.713 4.556 -0.000 0.000 0.252 80 H C 2.514 177.878 175.328 0.060 0.000 1.017 80 H CA 0.526 56.636 56.048 0.103 0.000 1.404 80 H CB -0.044 29.843 29.762 0.208 0.000 1.394 80 H HN 0.194 nan 8.280 nan 0.000 0.560 81 T N 1.510 116.164 114.554 0.166 0.000 2.620 81 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 81 T C 0.896 175.364 174.700 -0.386 0.000 1.044 81 T CA 1.668 63.645 62.100 -0.204 0.000 1.161 81 T CB -0.457 68.121 68.868 -0.483 0.000 0.862 81 T HN 0.153 nan 8.240 nan 0.000 0.438 82 F N 1.229 121.277 119.950 0.164 0.000 2.963 82 F HA 0.364 4.891 4.527 0.001 0.000 0.321 82 F C 1.787 177.567 175.800 -0.034 0.000 1.234 82 F CA -0.851 57.165 58.000 0.026 0.000 1.296 82 F CB -0.046 38.985 39.000 0.051 0.000 0.981 82 F HN 0.083 nan 8.300 nan 0.000 0.507 83 Q N 1.031 120.946 119.800 0.192 0.000 2.030 83 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 83 Q C 2.492 178.540 176.000 0.079 0.000 0.986 83 Q CA 2.403 58.292 55.803 0.144 0.000 0.843 83 Q CB -0.228 28.581 28.738 0.119 0.000 0.904 83 Q HN 0.658 nan 8.270 nan 0.000 0.420 84 H N -1.043 118.039 119.070 0.020 0.000 2.457 84 H HA -0.112 4.444 4.556 0.000 0.000 0.297 84 H C 1.933 177.209 175.328 -0.087 0.000 1.092 84 H CA 1.406 57.442 56.048 -0.019 0.000 1.309 84 H CB -0.960 28.794 29.762 -0.013 0.000 1.382 84 H HN 0.369 nan 8.280 nan 0.000 0.535 85 C N 0.003 118.866 119.300 -0.728 0.000 2.486 85 C HA 0.078 4.538 4.460 -0.000 0.000 0.279 85 C C 1.838 176.332 174.990 -0.827 0.000 1.302 85 C CA 0.385 58.860 59.018 -0.905 0.000 1.720 85 C CB -1.042 25.855 27.740 -1.405 0.000 2.030 85 C HN 0.454 nan 8.230 nan 0.000 0.490 86 F N 0.902 120.810 119.950 -0.070 0.000 2.764 86 F HA 0.132 4.659 4.527 0.001 0.000 0.310 86 F C 1.893 177.688 175.800 -0.009 0.000 1.124 86 F CA 0.049 58.028 58.000 -0.034 0.000 1.252 86 F CB -0.262 38.722 39.000 -0.027 0.000 1.010 86 F HN 0.091 nan 8.300 nan 0.000 0.518 87 S N -0.821 114.938 115.700 0.099 0.000 2.595 87 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 87 S C 1.201 175.840 174.600 0.066 0.000 0.974 87 S CA 1.024 59.271 58.200 0.078 0.000 0.942 87 S CB -0.502 62.728 63.200 0.050 0.000 0.766 87 S HN 0.571 nan 8.310 nan 0.000 0.536 88 D N 0.649 121.094 120.400 0.076 0.000 2.363 88 D HA 0.107 4.747 4.640 -0.000 0.000 0.214 88 D C -0.120 176.223 176.300 0.071 0.000 1.093 88 D CA -0.209 53.827 54.000 0.061 0.000 0.837 88 D CB 0.196 41.025 40.800 0.049 0.000 0.948 88 D HN 0.306 nan 8.370 nan 0.000 0.507 89 V N 1.181 121.149 119.914 0.090 0.000 2.398 89 V HA 0.216 4.336 4.120 -0.000 0.000 0.286 89 V C 0.479 176.599 176.094 0.044 0.000 1.026 89 V CA -0.631 61.714 62.300 0.076 0.000 0.868 89 V CB 1.578 33.457 31.823 0.094 0.000 0.982 89 V HN -0.005 nan 8.190 nan 0.000 0.443 90 T N 7.013 121.589 114.554 0.035 0.000 2.799 90 T HA 0.410 4.760 4.350 -0.000 0.000 0.296 90 T C -0.157 174.536 174.700 -0.011 0.000 0.947 90 T CA 0.227 62.337 62.100 0.017 0.000 1.141 90 T CB -0.094 68.789 68.868 0.026 0.000 0.891 90 T HN 0.334 nan 8.240 nan 0.000 0.533 91 L N 5.830 127.020 121.223 -0.056 0.000 2.307 91 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 91 L C -1.753 175.045 176.870 -0.119 0.000 1.023 91 L CA -2.223 52.518 54.840 -0.164 0.000 0.810 91 L CB 1.331 43.259 42.059 -0.218 0.000 1.231 91 L HN 0.432 nan 8.230 nan 0.000 0.423 92 P HA 0.071 nan 4.420 nan 0.000 0.270 92 P C 0.152 177.439 177.300 -0.023 0.000 1.227 92 P CA -0.189 62.895 63.100 -0.026 0.000 0.788 92 P CB 0.799 32.516 31.700 0.030 0.000 0.926 93 A N 0.431 123.281 122.820 0.050 0.000 1.975 93 A HA -0.040 4.279 4.320 -0.000 0.000 0.215 93 A C 0.442 178.107 177.584 0.135 0.000 1.170 93 A CA 1.057 53.136 52.037 0.070 0.000 0.656 93 A CB -0.739 18.310 19.000 0.081 0.000 0.821 93 A HN 0.588 nan 8.150 nan 0.000 0.449 94 Y N -0.427 119.892 120.300 0.033 0.000 2.352 94 Y HA 0.525 5.074 4.550 -0.001 0.000 0.339 94 Y C 0.239 176.222 175.900 0.138 0.000 0.992 94 Y CA -0.054 58.098 58.100 0.087 0.000 1.100 94 Y CB 1.229 39.737 38.460 0.080 0.000 1.192 94 Y HN 0.395 nan 8.280 nan 0.000 0.458 95 G N 2.397 110.964 108.800 -0.388 0.000 2.313 95 G HA2 0.379 4.339 3.960 -0.000 0.000 0.296 95 G HA3 0.379 4.339 3.960 -0.000 0.000 0.296 95 G C -1.724 172.925 174.900 -0.419 0.000 1.356 95 G CA -0.602 44.340 45.100 -0.263 0.000 0.833 95 G HN 0.634 nan 8.290 nan 0.000 0.552 96 T N -0.567 113.678 114.554 -0.516 0.000 2.900 96 T HA 0.646 4.996 4.350 -0.000 0.000 0.295 96 T C -1.383 173.265 174.700 -0.088 0.000 1.044 96 T CA -0.473 61.373 62.100 -0.423 0.000 0.995 96 T CB 1.838 70.215 68.868 -0.818 0.000 1.072 96 T HN 0.640 nan 8.240 nan 0.000 0.473 97 E N 2.541 122.720 120.200 -0.034 0.000 2.176 97 E HA 0.506 4.856 4.350 -0.000 0.000 0.267 97 E C -0.623 175.944 176.600 -0.055 0.000 0.893 97 E CA -0.631 55.755 56.400 -0.024 0.000 0.761 97 E CB 1.407 31.045 29.700 -0.104 0.000 1.133 97 E HN 0.726 nan 8.360 nan 0.000 0.409 98 S N 2.737 118.369 115.700 -0.112 0.000 2.616 98 S HA 0.735 5.204 4.470 -0.000 0.000 0.277 98 S C -0.133 174.318 174.600 -0.249 0.000 1.234 98 S CA -0.363 57.588 58.200 -0.416 0.000 1.028 98 S CB 1.475 64.368 63.200 -0.512 0.000 0.988 98 S HN 0.566 nan 8.310 nan 0.000 0.522 99 S N 0.691 116.241 115.700 -0.250 0.000 2.636 99 S HA 0.589 5.058 4.470 -0.000 0.000 0.268 99 S C -0.710 173.872 174.600 -0.030 0.000 1.159 99 S CA -1.309 56.837 58.200 -0.091 0.000 0.815 99 S CB 0.569 63.716 63.200 -0.089 0.000 1.130 99 S HN 0.932 nan 8.310 nan 0.000 0.471 100 R N -0.487 120.049 120.500 0.061 0.000 3.333 100 R HA -0.174 4.166 4.340 -0.000 0.000 0.256 100 R C -0.825 175.549 176.300 0.123 0.000 1.010 100 R CA 0.625 56.782 56.100 0.095 0.000 0.680 100 R CB -2.292 28.046 30.300 0.062 0.000 1.102 100 R HN 0.605 nan 8.270 nan 0.000 0.440 101 F N 1.446 121.423 119.950 0.046 0.000 2.538 101 F HA 0.145 4.672 4.527 0.001 0.000 0.382 101 F C 0.159 176.057 175.800 0.163 0.000 1.069 101 F CA 0.167 58.212 58.000 0.076 0.000 1.138 101 F CB 0.166 39.216 39.000 0.083 0.000 1.068 101 F HN 0.129 nan 8.300 nan 0.000 0.556 102 F N 6.861 126.495 119.950 -0.526 0.000 2.507 102 F HA 0.692 5.219 4.527 0.001 0.000 0.325 102 F C -1.767 173.777 175.800 -0.428 0.000 1.116 102 F CA -1.003 56.797 58.000 -0.333 0.000 0.930 102 F CB 1.359 40.239 39.000 -0.200 0.000 1.146 102 F HN 0.099 nan 8.300 nan 0.000 0.447 103 V N 5.071 124.309 119.914 -1.127 0.000 2.612 103 V HA 0.224 4.344 4.120 -0.000 0.000 0.301 103 V C -1.352 174.141 176.094 -1.002 0.000 1.059 103 V CA -0.825 60.900 62.300 -0.958 0.000 0.886 103 V CB 1.743 33.317 31.823 -0.414 0.000 1.007 103 V HN 0.664 nan 8.190 nan 0.000 0.426 104 D N 4.990 124.841 120.400 -0.914 0.000 2.441 104 D HA 0.249 4.888 4.640 -0.000 0.000 0.221 104 D C 1.306 177.461 176.300 -0.242 0.000 1.156 104 D CA -0.458 53.267 54.000 -0.459 0.000 0.896 104 D CB 1.127 41.799 40.800 -0.213 0.000 1.028 104 D HN 0.473 nan 8.370 nan 0.000 0.509 105 K N 2.763 123.056 120.400 -0.177 0.000 2.063 105 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 105 K C 1.685 178.236 176.600 -0.082 0.000 1.048 105 K CA 1.012 57.233 56.287 -0.110 0.000 0.928 105 K CB -0.865 31.591 32.500 -0.074 0.000 0.713 105 K HN 0.312 nan 8.250 nan 0.000 0.442 106 A N 2.056 124.836 122.820 -0.066 0.000 1.877 106 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 106 A C 2.385 179.937 177.584 -0.052 0.000 1.186 106 A CA 1.490 53.499 52.037 -0.048 0.000 0.620 106 A CB -0.474 18.509 19.000 -0.028 0.000 0.822 106 A HN 0.293 nan 8.150 nan 0.000 0.443 107 R N -0.831 119.635 120.500 -0.058 0.000 2.090 107 R HA -0.025 4.314 4.340 -0.000 0.000 0.228 107 R C 2.444 178.698 176.300 -0.078 0.000 1.110 107 R CA 1.059 57.125 56.100 -0.057 0.000 0.973 107 R CB -0.332 29.941 30.300 -0.045 0.000 0.869 107 R HN 0.504 nan 8.270 nan 0.000 0.440 108 A N 1.121 123.882 122.820 -0.098 0.000 1.883 108 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 108 A C 2.123 179.653 177.584 -0.091 0.000 1.186 108 A CA 1.551 53.523 52.037 -0.110 0.000 0.624 108 A CB -0.576 18.363 19.000 -0.101 0.000 0.822 108 A HN 0.309 nan 8.150 nan 0.000 0.444 109 R N -0.349 120.109 120.500 -0.070 0.000 2.094 109 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 109 R C 2.245 178.510 176.300 -0.058 0.000 1.137 109 R CA 1.783 57.846 56.100 -0.062 0.000 0.943 109 R CB -0.481 29.778 30.300 -0.069 0.000 0.850 109 R HN 0.437 nan 8.270 nan 0.000 0.433 110 A N 0.129 122.916 122.820 -0.056 0.000 2.019 110 A HA -0.078 4.241 4.320 -0.000 0.000 0.219 110 A C 2.000 179.553 177.584 -0.052 0.000 1.164 110 A CA 1.174 53.183 52.037 -0.047 0.000 0.644 110 A CB -0.143 18.834 19.000 -0.039 0.000 0.805 110 A HN 0.388 nan 8.150 nan 0.000 0.449 111 L N -1.896 119.284 121.223 -0.072 0.000 2.467 111 L HA 0.215 4.555 4.340 -0.000 0.000 0.213 111 L C 1.481 178.280 176.870 -0.118 0.000 1.053 111 L CA 0.292 55.081 54.840 -0.085 0.000 0.847 111 L CB 0.051 42.055 42.059 -0.091 0.000 1.075 111 L HN 0.240 nan 8.230 nan 0.000 0.479 112 L N -0.150 120.975 121.223 -0.163 0.000 2.700 112 L HA 0.427 4.767 4.340 -0.000 0.000 0.234 112 L C 0.729 177.550 176.870 -0.081 0.000 1.156 112 L CA -0.152 54.535 54.840 -0.255 0.000 0.946 112 L CB -0.476 41.227 42.059 -0.592 0.000 1.216 112 L HN 0.251 nan 8.230 nan 0.000 0.493 113 G N 1.485 110.263 108.800 -0.037 0.000 2.819 113 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.682 113 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.682 113 G C -0.388 174.525 174.900 0.022 0.000 1.481 113 G CA -0.491 44.616 45.100 0.011 0.000 0.904 113 G HN 0.370 nan 8.290 nan 0.000 0.563 114 E N 0.358 120.544 120.200 -0.025 0.000 2.390 114 E HA 0.444 4.793 4.350 -0.000 0.000 0.261 114 E C 1.241 177.778 176.600 -0.104 0.000 1.076 114 E CA 0.127 56.426 56.400 -0.169 0.000 0.905 114 E CB 0.180 29.677 29.700 -0.338 0.000 0.984 114 E HN 0.871 nan 8.360 nan 0.000 0.427 115 H N 0.189 119.290 119.070 0.050 0.000 3.642 115 H HA -0.261 4.295 4.556 0.000 0.000 0.185 115 H C -0.768 174.576 175.328 0.026 0.000 0.992 115 H CA 1.008 57.073 56.048 0.029 0.000 1.216 115 H CB -2.291 27.478 29.762 0.013 0.000 1.055 115 H HN 0.622 nan 8.280 nan 0.000 0.351 116 Y N 5.251 125.577 120.300 0.043 0.000 2.526 116 Y HA 0.183 4.735 4.550 0.003 0.000 0.330 116 Y C -1.512 174.385 175.900 -0.005 0.000 1.156 116 Y CA -1.091 57.019 58.100 0.016 0.000 1.419 116 Y CB 0.930 39.384 38.460 -0.010 0.000 1.250 116 Y HN -0.071 nan 8.280 nan 0.000 0.540 117 P HA 0.044 nan 4.420 nan 0.000 0.214 117 P C 0.761 178.015 177.300 -0.077 0.000 1.826 117 P CA 0.113 63.100 63.100 -0.187 0.000 0.977 117 P CB -0.077 31.485 31.700 -0.229 0.000 1.930 118 I N 1.435 122.109 120.570 0.173 0.000 2.315 118 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 118 I C 2.291 178.381 176.117 -0.046 0.000 1.125 118 I CA 1.842 63.243 61.300 0.169 0.000 1.392 118 I CB -0.486 37.566 38.000 0.087 0.000 1.065 118 I HN 0.140 nan 8.210 nan 0.000 0.424 119 S N -0.478 115.145 115.700 -0.129 0.000 2.356 119 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 119 S C 2.049 176.230 174.600 -0.700 0.000 1.032 119 S CA 1.349 59.347 58.200 -0.337 0.000 1.005 119 S CB -0.373 62.685 63.200 -0.238 0.000 0.867 119 S HN 0.574 nan 8.310 nan 0.000 0.449 120 Q N 0.372 119.952 119.800 -0.367 0.000 2.167 120 Q HA -0.023 4.316 4.340 -0.000 0.000 0.202 120 Q C 2.374 178.300 176.000 -0.123 0.000 0.970 120 Q CA 1.135 56.815 55.803 -0.205 0.000 0.855 120 Q CB -0.531 28.169 28.738 -0.062 0.000 0.911 120 Q HN 0.514 nan 8.270 nan 0.000 0.438 121 V N 1.025 120.886 119.914 -0.088 0.000 2.307 121 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 121 V C 2.303 178.436 176.094 0.065 0.000 1.045 121 V CA 1.357 63.673 62.300 0.026 0.000 1.024 121 V CB -0.556 31.338 31.823 0.118 0.000 0.651 121 V HN 0.258 nan 8.190 nan 0.000 0.449 122 L N -0.312 120.922 121.223 0.020 0.000 2.131 122 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 122 L C 2.149 179.210 176.870 0.317 0.000 1.092 122 L CA 1.886 56.806 54.840 0.133 0.000 0.759 122 L CB -0.781 41.313 42.059 0.059 0.000 0.903 122 L HN 0.301 nan 8.230 nan 0.000 0.435 123 F N -1.748 118.308 119.950 0.176 0.000 2.134 123 F HA -0.250 4.276 4.527 -0.002 0.000 0.299 123 F C 2.285 177.927 175.800 -0.263 0.000 1.097 123 F CA 0.514 58.500 58.000 -0.023 0.000 1.264 123 F CB -0.277 38.617 39.000 -0.177 0.000 1.001 123 F HN 0.217 nan 8.300 nan 0.000 0.479 124 L N 0.916 122.160 121.223 0.034 0.000 2.093 124 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 124 L C 2.376 179.309 176.870 0.105 0.000 1.085 124 L CA 1.826 56.657 54.840 -0.015 0.000 0.755 124 L CB -1.123 40.950 42.059 0.024 0.000 0.904 124 L HN 0.011 nan 8.230 nan 0.000 0.435 125 A N -0.591 122.359 122.820 0.217 0.000 1.933 125 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 125 A C 2.268 179.944 177.584 0.154 0.000 1.175 125 A CA 2.089 54.336 52.037 0.349 0.000 0.628 125 A CB -0.543 18.734 19.000 0.460 0.000 0.814 125 A HN 0.547 nan 8.150 nan 0.000 0.444 126 M N -0.863 118.888 119.600 0.252 0.000 2.117 126 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 126 M C 2.107 178.564 176.300 0.262 0.000 1.065 126 M CA 1.393 56.921 55.300 0.380 0.000 1.114 126 M CB -0.428 32.532 32.600 0.600 0.000 1.361 126 M HN 0.259 nan 8.290 nan 0.000 0.408 127 V N 0.817 120.805 119.914 0.124 0.000 2.307 127 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 127 V C 1.846 177.932 176.094 -0.013 0.000 1.045 127 V CA 1.884 64.224 62.300 0.066 0.000 1.024 127 V CB -0.906 30.879 31.823 -0.064 0.000 0.651 127 V HN 0.449 nan 8.190 nan 0.000 0.449 128 N N -0.891 117.789 118.700 -0.034 0.000 2.166 128 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 128 N C 1.368 176.626 175.510 -0.421 0.000 1.019 128 N CA 1.603 54.615 53.050 -0.064 0.000 0.856 128 N CB -0.452 38.155 38.487 0.200 0.000 0.993 128 N HN 0.747 nan 8.380 nan 0.000 0.426 129 W N 1.556 122.251 121.300 -1.008 0.000 2.418 129 W HA 0.102 4.761 4.660 -0.002 0.000 0.292 129 W C 2.151 178.294 176.519 -0.626 0.000 1.213 129 W CA 1.537 58.037 57.345 -1.408 0.000 1.283 129 W CB -0.285 28.354 29.460 -1.369 0.000 1.119 129 W HN 0.042 nan 8.180 nan 0.000 0.542 130 A N 0.430 123.042 122.820 -0.346 0.000 1.902 130 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 130 A C 1.932 179.320 177.584 -0.327 0.000 1.181 130 A CA 1.915 53.766 52.037 -0.310 0.000 0.623 130 A CB -0.875 18.157 19.000 0.053 0.000 0.818 130 A HN 0.530 nan 8.150 nan 0.000 0.443 131 Q N -0.928 118.732 119.800 -0.234 0.000 2.124 131 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 131 Q C 1.802 177.659 176.000 -0.239 0.000 0.977 131 Q CA 1.511 57.211 55.803 -0.172 0.000 0.850 131 Q CB -0.306 28.380 28.738 -0.087 0.000 0.901 131 Q HN 0.711 nan 8.270 nan 0.000 0.429 132 N N 0.608 119.110 118.700 -0.331 0.000 2.520 132 N HA -0.071 4.668 4.740 -0.000 0.000 0.185 132 N C 0.699 175.976 175.510 -0.389 0.000 1.068 132 N CA 0.669 53.554 53.050 -0.274 0.000 0.911 132 N CB 0.198 38.565 38.487 -0.199 0.000 0.961 132 N HN 0.181 nan 8.380 nan 0.000 0.446 133 N N -0.331 118.001 118.700 -0.613 0.000 2.197 133 N HA 0.176 4.916 4.740 -0.000 0.000 0.228 133 N C -0.681 174.416 175.510 -0.688 0.000 1.212 133 N CA 0.535 53.189 53.050 -0.660 0.000 0.883 133 N CB 0.999 38.868 38.487 -1.030 0.000 1.107 133 N HN 0.148 nan 8.380 nan 0.000 0.519 134 A N 0.810 123.334 122.820 -0.493 0.000 2.917 134 A HA -0.237 4.083 4.320 -0.000 0.000 0.286 134 A C -1.114 176.218 177.584 -0.421 0.000 1.435 134 A CA 0.501 52.309 52.037 -0.381 0.000 0.737 134 A CB -2.571 16.250 19.000 -0.299 0.000 1.049 134 A HN 0.451 nan 8.150 nan 0.000 0.483 135 Y N -1.170 119.089 120.300 -0.069 0.000 2.329 135 Y HA 0.502 5.051 4.550 -0.001 0.000 0.328 135 Y C 1.497 177.395 175.900 -0.003 0.000 0.992 135 Y CA -0.227 57.863 58.100 -0.016 0.000 1.151 135 Y CB 1.732 40.129 38.460 -0.104 0.000 1.150 135 Y HN 0.385 nan 8.280 nan 0.000 0.450 136 G N 2.430 111.343 108.800 0.188 0.000 2.408 136 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.217 136 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.217 136 G C 0.361 175.327 174.900 0.109 0.000 1.150 136 G CA 0.651 45.819 45.100 0.115 0.000 0.776 136 G HN 0.626 nan 8.290 nan 0.000 0.542 137 N N -1.249 117.522 118.700 0.117 0.000 2.972 137 N HA 0.485 5.225 4.740 -0.000 0.000 0.262 137 N C -1.762 173.767 175.510 0.031 0.000 1.478 137 N CA -0.818 52.257 53.050 0.041 0.000 0.841 137 N CB 1.350 39.789 38.487 -0.080 0.000 1.512 137 N HN 0.003 nan 8.380 nan 0.000 0.548 138 I N 0.673 121.209 120.570 -0.057 0.000 2.498 138 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 138 I C -1.114 174.896 176.117 -0.179 0.000 1.032 138 I CA -0.764 60.528 61.300 -0.013 0.000 1.073 138 I CB 1.510 39.604 38.000 0.157 0.000 1.251 138 I HN 0.408 nan 8.210 nan 0.000 0.426 139 Y N 3.518 123.750 120.300 -0.113 0.000 2.310 139 Y HA 0.600 5.151 4.550 0.002 0.000 0.326 139 Y C 0.632 176.429 175.900 -0.172 0.000 1.151 139 Y CA -0.110 57.895 58.100 -0.159 0.000 1.195 139 Y CB 1.778 40.146 38.460 -0.154 0.000 1.210 139 Y HN 0.464 nan 8.280 nan 0.000 0.483 140 T N 3.414 117.910 114.554 -0.096 0.000 2.840 140 T HA 0.558 4.908 4.350 -0.000 0.000 0.317 140 T C -1.956 172.637 174.700 -0.178 0.000 1.401 140 T CA -0.674 61.345 62.100 -0.135 0.000 1.028 140 T CB 0.709 69.473 68.868 -0.173 0.000 1.317 140 T HN 0.330 nan 8.240 nan 0.000 0.495 141 I N 4.459 124.948 120.570 -0.135 0.000 2.382 141 I HA 0.546 4.715 4.170 -0.000 0.000 0.286 141 I C 0.390 176.457 176.117 -0.084 0.000 1.002 141 I CA -0.664 60.553 61.300 -0.138 0.000 1.135 141 I CB 0.889 38.854 38.000 -0.058 0.000 1.288 141 I HN 0.580 nan 8.210 nan 0.000 0.448 142 V N 3.315 123.186 119.914 -0.073 0.000 3.113 142 V HA 0.836 4.956 4.120 -0.000 0.000 0.316 142 V C 0.198 176.311 176.094 0.032 0.000 1.125 142 V CA -0.717 61.560 62.300 -0.037 0.000 1.026 142 V CB 1.729 33.490 31.823 -0.103 0.000 1.080 142 V HN 0.773 nan 8.190 nan 0.000 0.444 143 S N 0.776 116.496 115.700 0.032 0.000 2.693 143 S HA 0.487 4.957 4.470 -0.000 0.000 0.276 143 S C 0.907 175.570 174.600 0.106 0.000 1.192 143 S CA 0.104 58.340 58.200 0.060 0.000 0.994 143 S CB 1.507 64.731 63.200 0.040 0.000 1.012 143 S HN 1.057 nan 8.310 nan 0.000 0.550 144 R N 1.358 121.951 120.500 0.156 0.000 2.115 144 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 144 R C 2.359 178.652 176.300 -0.011 0.000 1.133 144 R CA 2.574 58.758 56.100 0.141 0.000 0.935 144 R CB -1.546 28.821 30.300 0.113 0.000 0.853 144 R HN 0.879 nan 8.270 nan 0.000 0.433 145 A N -0.018 122.805 122.820 0.006 0.000 1.865 145 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 145 A C 2.229 179.794 177.584 -0.031 0.000 1.191 145 A CA 2.101 54.133 52.037 -0.008 0.000 0.623 145 A CB -0.719 18.292 19.000 0.018 0.000 0.826 145 A HN 0.505 nan 8.150 nan 0.000 0.444 146 M N -0.744 118.838 119.600 -0.029 0.000 2.108 146 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 146 M C 1.867 178.083 176.300 -0.141 0.000 1.066 146 M CA 1.727 56.986 55.300 -0.068 0.000 1.107 146 M CB -0.673 31.883 32.600 -0.074 0.000 1.356 146 M HN 0.382 nan 8.290 nan 0.000 0.406 147 L N -0.005 121.110 121.223 -0.181 0.000 2.042 147 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 147 L C 2.055 178.782 176.870 -0.238 0.000 1.076 147 L CA 1.989 56.647 54.840 -0.303 0.000 0.749 147 L CB -0.777 40.952 42.059 -0.551 0.000 0.893 147 L HN 0.292 nan 8.230 nan 0.000 0.432 148 K N -0.472 119.829 120.400 -0.165 0.000 2.063 148 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 148 K C 2.060 178.619 176.600 -0.068 0.000 1.048 148 K CA 2.048 58.270 56.287 -0.109 0.000 0.928 148 K CB -0.287 32.174 32.500 -0.066 0.000 0.713 148 K HN 0.387 nan 8.250 nan 0.000 0.442 149 I N 0.853 121.399 120.570 -0.040 0.000 2.163 149 I HA -0.295 3.874 4.170 -0.000 0.000 0.240 149 I C 2.155 178.297 176.117 0.041 0.000 1.081 149 I CA 1.179 62.498 61.300 0.031 0.000 1.353 149 I CB -0.300 37.748 38.000 0.080 0.000 1.054 149 I HN 0.117 nan 8.210 nan 0.000 0.407 150 L N 0.207 121.382 121.223 -0.080 0.000 2.081 150 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 150 L C 2.633 179.426 176.870 -0.128 0.000 1.080 150 L CA 1.670 56.384 54.840 -0.210 0.000 0.754 150 L CB -0.886 40.918 42.059 -0.424 0.000 0.893 150 L HN 0.283 nan 8.230 nan 0.000 0.433 151 T N -0.863 113.612 114.554 -0.132 0.000 2.701 151 T HA -0.164 4.186 4.350 -0.000 0.000 0.263 151 T C 1.963 176.644 174.700 -0.032 0.000 1.040 151 T CA 1.175 63.212 62.100 -0.104 0.000 1.147 151 T CB -0.182 68.610 68.868 -0.127 0.000 0.865 151 T HN 0.300 nan 8.240 nan 0.000 0.426 152 R N 1.538 122.032 120.500 -0.009 0.000 2.152 152 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 152 R C 2.807 179.144 176.300 0.061 0.000 1.117 152 R CA 1.421 57.534 56.100 0.021 0.000 0.981 152 R CB -0.427 29.888 30.300 0.025 0.000 0.870 152 R HN 0.486 nan 8.270 nan 0.000 0.451 153 S N -0.592 115.176 115.700 0.112 0.000 2.507 153 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 153 S C 1.631 176.316 174.600 0.141 0.000 0.988 153 S CA 0.891 59.200 58.200 0.182 0.000 0.944 153 S CB 0.138 63.558 63.200 0.366 0.000 0.762 153 S HN 0.542 nan 8.310 nan 0.000 0.526 154 G N -0.141 108.721 108.800 0.103 0.000 2.241 154 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.244 154 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.244 154 G C -0.114 174.873 174.900 0.146 0.000 0.998 154 G CA 0.044 45.196 45.100 0.087 0.000 0.621 154 G HN 0.552 nan 8.290 nan 0.000 0.519 155 W N 3.392 124.654 121.300 -0.063 0.000 2.295 155 W HA 0.474 5.131 4.660 -0.006 0.000 0.335 155 W C 0.498 176.946 176.519 -0.119 0.000 1.351 155 W CA -0.099 57.186 57.345 -0.100 0.000 1.273 155 W CB 0.396 29.743 29.460 -0.188 0.000 1.214 155 W HN 0.195 nan 8.180 nan 0.000 0.563 156 Q N 7.705 127.644 119.800 0.231 0.000 3.179 156 Q HA 0.064 4.404 4.340 -0.000 0.000 0.328 156 Q C 0.598 176.494 176.000 -0.172 0.000 1.336 156 Q CA -0.076 55.731 55.803 0.006 0.000 0.939 156 Q CB -1.312 27.449 28.738 0.037 0.000 1.658 156 Q HN 0.601 nan 8.270 nan 0.000 0.486 157 I N -2.172 118.188 120.570 -0.349 0.000 3.112 157 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 157 I C 0.166 176.094 176.117 -0.316 0.000 1.227 157 I CA -0.144 60.865 61.300 -0.485 0.000 1.369 157 I CB 0.622 38.268 38.000 -0.590 0.000 1.376 157 I HN -0.016 nan 8.210 nan 0.000 0.608 158 K N 4.174 124.381 120.400 -0.322 0.000 2.579 158 K HA 0.449 4.769 4.320 -0.000 0.000 0.250 158 K C -1.540 174.927 176.600 -0.222 0.000 0.952 158 K CA -0.698 55.450 56.287 -0.232 0.000 0.857 158 K CB 1.873 34.252 32.500 -0.202 0.000 1.123 158 K HN 0.633 nan 8.250 nan 0.000 0.433 159 V N 6.552 126.363 119.914 -0.171 0.000 2.479 159 V HA 0.019 4.139 4.120 -0.000 0.000 0.281 159 V C 1.368 177.414 176.094 -0.079 0.000 1.031 159 V CA -0.210 62.019 62.300 -0.119 0.000 1.038 159 V CB 0.715 32.498 31.823 -0.066 0.000 0.981 159 V HN 0.787 nan 8.190 nan 0.000 0.478 160 I N 3.270 123.788 120.570 -0.087 0.000 2.867 160 I HA 0.205 4.375 4.170 -0.000 0.000 0.265 160 I C 0.883 177.002 176.117 0.003 0.000 1.162 160 I CA 0.979 62.248 61.300 -0.052 0.000 1.471 160 I CB -0.465 37.494 38.000 -0.067 0.000 1.123 160 I HN 0.662 nan 8.210 nan 0.000 0.440 161 K N 1.253 121.665 120.400 0.020 0.000 2.580 161 K HA 0.168 4.488 4.320 -0.000 0.000 0.258 161 K C -0.974 175.716 176.600 0.150 0.000 0.936 161 K CA -0.423 55.933 56.287 0.114 0.000 0.852 161 K CB 1.933 34.565 32.500 0.221 0.000 1.329 161 K HN -0.009 nan 8.250 nan 0.000 0.430 162 E N 3.008 123.255 120.200 0.078 0.000 2.249 162 E HA 0.618 4.968 4.350 -0.000 0.000 0.280 162 E C -1.361 175.119 176.600 -0.200 0.000 1.016 162 E CA -0.498 55.795 56.400 -0.178 0.000 0.830 162 E CB 1.415 31.044 29.700 -0.118 0.000 1.081 162 E HN 0.623 nan 8.360 nan 0.000 0.395 163 A N 3.793 126.369 122.820 -0.406 0.000 2.479 163 A HA 0.640 4.959 4.320 -0.000 0.000 0.296 163 A C -1.619 175.655 177.584 -0.516 0.000 1.121 163 A CA -0.723 51.108 52.037 -0.345 0.000 0.743 163 A CB 0.882 19.559 19.000 -0.538 0.000 1.323 163 A HN 0.578 nan 8.150 nan 0.000 0.415 164 F N 1.400 121.198 119.950 -0.253 0.000 2.361 164 F HA 0.352 4.879 4.527 0.000 0.000 0.364 164 F C 1.050 176.759 175.800 -0.151 0.000 1.117 164 F CA -0.479 57.412 58.000 -0.182 0.000 1.071 164 F CB 1.732 40.664 39.000 -0.114 0.000 1.188 164 F HN 0.551 nan 8.300 nan 0.000 0.464 165 L N 2.659 123.844 121.223 -0.064 0.000 1.988 165 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 165 L C 1.447 178.377 176.870 0.101 0.000 1.071 165 L CA 2.210 57.049 54.840 -0.001 0.000 0.744 165 L CB -0.607 41.424 42.059 -0.046 0.000 0.893 165 L HN 0.670 nan 8.230 nan 0.000 0.433 166 T N -4.967 109.648 114.554 0.102 0.000 2.769 166 T HA 0.235 4.584 4.350 -0.000 0.000 0.258 166 T C 1.102 175.892 174.700 0.151 0.000 1.008 166 T CA -0.366 61.800 62.100 0.110 0.000 1.021 166 T CB 0.180 69.097 68.868 0.082 0.000 1.788 166 T HN 0.127 nan 8.240 nan 0.000 0.577 167 E N 0.771 121.034 120.200 0.105 0.000 2.072 167 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 167 E C 2.137 178.841 176.600 0.174 0.000 0.982 167 E CA 1.742 58.192 56.400 0.084 0.000 0.803 167 E CB -0.224 29.500 29.700 0.038 0.000 0.755 167 E HN 0.770 nan 8.360 nan 0.000 0.453 168 K N 1.056 121.551 120.400 0.158 0.000 2.402 168 K HA 0.080 4.399 4.320 -0.000 0.000 0.204 168 K C 0.496 177.160 176.600 0.106 0.000 1.056 168 K CA 0.079 56.463 56.287 0.162 0.000 1.069 168 K CB 0.374 32.930 32.500 0.094 0.000 0.888 168 K HN -0.118 nan 8.250 nan 0.000 0.546 169 E N 1.679 121.926 120.200 0.079 0.000 2.052 169 E HA 0.229 4.579 4.350 -0.000 0.000 0.283 169 E C -0.836 175.660 176.600 -0.173 0.000 1.071 169 E CA -0.186 56.204 56.400 -0.017 0.000 0.851 169 E CB 0.856 30.560 29.700 0.006 0.000 1.066 169 E HN 0.353 nan 8.360 nan 0.000 0.396 170 R N 2.733 123.062 120.500 -0.286 0.000 2.346 170 R HA 0.589 4.928 4.340 -0.000 0.000 0.311 170 R C 0.438 176.433 176.300 -0.508 0.000 0.983 170 R CA -0.471 55.262 56.100 -0.613 0.000 0.880 170 R CB 1.128 31.040 30.300 -0.646 0.000 1.100 170 R HN 0.496 nan 8.270 nan 0.000 0.453 171 I N -1.311 118.835 120.570 -0.707 0.000 2.934 171 I HA 0.605 4.775 4.170 -0.000 0.000 0.306 171 I C -1.356 174.352 176.117 -0.682 0.000 1.110 171 I CA -1.230 59.789 61.300 -0.468 0.000 1.019 171 I CB 1.992 39.778 38.000 -0.357 0.000 1.227 171 I HN 0.413 nan 8.210 nan 0.000 0.434 172 Y N 3.012 123.245 120.300 -0.111 0.000 2.512 172 Y HA 0.632 5.184 4.550 0.002 0.000 0.348 172 Y C -0.825 174.905 175.900 -0.283 0.000 0.990 172 Y CA -1.084 56.942 58.100 -0.124 0.000 1.033 172 Y CB 1.935 40.296 38.460 -0.164 0.000 1.259 172 Y HN 0.498 nan 8.280 nan 0.000 0.461 173 L N 4.104 125.140 121.223 -0.311 0.000 2.272 173 L HA 0.656 4.996 4.340 -0.000 0.000 0.289 173 L C -1.397 175.302 176.870 -0.285 0.000 1.032 173 L CA -0.378 54.127 54.840 -0.559 0.000 0.810 173 L CB 0.157 41.624 42.059 -0.987 0.000 1.205 173 L HN 0.582 nan 8.230 nan 0.000 0.422 174 L N 3.432 124.488 121.223 -0.280 0.000 2.333 174 L HA 0.711 5.051 4.340 -0.000 0.000 0.263 174 L C -0.179 176.451 176.870 -0.400 0.000 1.014 174 L CA -0.830 53.823 54.840 -0.311 0.000 0.820 174 L CB 2.376 44.225 42.059 -0.351 0.000 1.352 174 L HN 0.642 nan 8.230 nan 0.000 0.421 175 T N -0.298 113.975 114.554 -0.469 0.000 2.807 175 T HA 0.701 5.051 4.350 -0.000 0.000 0.279 175 T C -0.688 173.696 174.700 -0.527 0.000 0.993 175 T CA -0.676 61.057 62.100 -0.612 0.000 0.970 175 T CB 1.179 69.675 68.868 -0.620 0.000 0.950 175 T HN 0.345 nan 8.240 nan 0.000 0.441 176 L N 4.829 125.742 121.223 -0.517 0.000 2.298 176 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 176 L C -2.199 174.522 176.870 -0.248 0.000 1.013 176 L CA -2.533 51.906 54.840 -0.667 0.000 0.824 176 L CB 1.806 43.348 42.059 -0.861 0.000 1.221 176 L HN 0.471 nan 8.230 nan 0.000 0.418 177 P HA 0.062 nan 4.420 nan 0.000 0.271 177 P C -0.317 177.186 177.300 0.339 0.000 1.220 177 P CA -0.193 62.974 63.100 0.111 0.000 0.768 177 P CB 1.583 33.341 31.700 0.096 0.000 0.848 178 A N 3.297 126.237 122.820 0.201 0.000 2.643 178 A HA 0.518 4.838 4.320 -0.000 0.000 0.295 178 A C 0.873 178.515 177.584 0.096 0.000 1.065 178 A CA -0.340 51.807 52.037 0.183 0.000 0.986 178 A CB -0.234 18.870 19.000 0.174 0.000 1.212 178 A HN 0.572 nan 8.150 nan 0.000 0.516 179 G N -1.427 107.424 108.800 0.085 0.000 2.588 179 G HA2 0.342 4.302 3.960 -0.000 0.000 0.281 179 G HA3 0.342 4.302 3.960 -0.000 0.000 0.281 179 G C 0.675 175.595 174.900 0.034 0.000 1.236 179 G CA -0.048 45.081 45.100 0.049 0.000 0.969 179 G HN 0.236 nan 8.290 nan 0.000 0.504 180 Q N -0.693 119.120 119.800 0.021 0.000 2.135 180 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 180 Q C 1.851 177.858 176.000 0.012 0.000 0.981 180 Q CA 2.205 58.017 55.803 0.014 0.000 0.856 180 Q CB -0.149 28.595 28.738 0.011 0.000 0.902 180 Q HN 0.619 nan 8.270 nan 0.000 0.425 181 D N 0.160 120.571 120.400 0.018 0.000 2.144 181 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 181 D C 1.193 177.502 176.300 0.014 0.000 0.978 181 D CA 1.311 55.321 54.000 0.017 0.000 0.833 181 D CB -0.139 40.675 40.800 0.023 0.000 0.961 181 D HN 0.443 nan 8.370 nan 0.000 0.470 182 D N 0.807 121.223 120.400 0.028 0.000 2.117 182 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 182 D C 1.950 178.200 176.300 -0.083 0.000 0.982 182 D CA 0.673 54.678 54.000 0.009 0.000 0.828 182 D CB 0.018 40.885 40.800 0.112 0.000 0.967 182 D HN 0.262 nan 8.370 nan 0.000 0.464 183 K N 1.081 121.452 120.400 -0.047 0.000 2.002 183 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 183 K C 2.164 178.738 176.600 -0.044 0.000 1.048 183 K CA 1.226 57.480 56.287 -0.055 0.000 0.930 183 K CB 0.052 32.544 32.500 -0.013 0.000 0.714 183 K HN 0.043 nan 8.250 nan 0.000 0.438 184 Q N 0.260 120.047 119.800 -0.021 0.000 2.124 184 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 184 Q C 2.292 178.278 176.000 -0.023 0.000 0.977 184 Q CA 1.794 57.589 55.803 -0.013 0.000 0.850 184 Q CB -0.055 28.681 28.738 -0.003 0.000 0.901 184 Q HN 0.465 nan 8.270 nan 0.000 0.429 185 Q N 0.625 120.406 119.800 -0.031 0.000 2.050 185 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 185 Q C 1.963 177.931 176.000 -0.053 0.000 0.980 185 Q CA 1.149 56.933 55.803 -0.031 0.000 0.840 185 Q CB 0.026 28.754 28.738 -0.017 0.000 0.898 185 Q HN 0.393 nan 8.270 nan 0.000 0.424 186 L N -0.581 120.578 121.223 -0.107 0.000 2.179 186 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 186 L C 2.411 179.242 176.870 -0.065 0.000 1.096 186 L CA 0.739 55.507 54.840 -0.120 0.000 0.779 186 L CB -0.558 41.350 42.059 -0.252 0.000 0.922 186 L HN 0.354 nan 8.230 nan 0.000 0.443 187 G N 0.075 108.845 108.800 -0.049 0.000 2.421 187 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 187 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 187 G C 1.611 176.503 174.900 -0.015 0.000 1.171 187 G CA 0.717 45.806 45.100 -0.018 0.000 0.775 187 G HN 0.454 nan 8.290 nan 0.000 0.543 188 G N 0.127 108.917 108.800 -0.016 0.000 2.448 188 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 188 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 188 G C 1.483 176.372 174.900 -0.018 0.000 1.127 188 G CA 1.222 46.314 45.100 -0.013 0.000 0.766 188 G HN 0.383 nan 8.290 nan 0.000 0.552 189 D N 0.404 120.790 120.400 -0.023 0.000 2.084 189 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 189 D C 2.732 179.007 176.300 -0.041 0.000 0.990 189 D CA 1.035 55.019 54.000 -0.026 0.000 0.826 189 D CB -0.113 40.675 40.800 -0.020 0.000 0.971 189 D HN 0.158 nan 8.370 nan 0.000 0.453 190 V N 0.677 120.563 119.914 -0.046 0.000 2.490 190 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 190 V C 2.634 178.692 176.094 -0.059 0.000 1.061 190 V CA 0.891 63.150 62.300 -0.068 0.000 1.064 190 V CB -0.227 31.570 31.823 -0.043 0.000 0.670 190 V HN 0.074 nan 8.190 nan 0.000 0.461 191 V N 0.948 120.843 119.914 -0.031 0.000 2.221 191 V HA -0.211 3.909 4.120 -0.000 0.000 0.242 191 V C 2.593 178.672 176.094 -0.026 0.000 1.041 191 V CA 2.276 64.565 62.300 -0.019 0.000 0.995 191 V CB -1.036 30.783 31.823 -0.007 0.000 0.635 191 V HN 0.739 nan 8.190 nan 0.000 0.448 192 S N -0.174 115.511 115.700 -0.025 0.000 2.493 192 S HA -0.216 4.254 4.470 -0.000 0.000 0.243 192 S C 1.918 176.496 174.600 -0.037 0.000 0.991 192 S CA 1.505 59.691 58.200 -0.025 0.000 0.957 192 S CB -0.465 62.722 63.200 -0.020 0.000 0.756 192 S HN 0.534 nan 8.310 nan 0.000 0.521 193 R N 0.717 121.184 120.500 -0.055 0.000 2.090 193 R HA 0.039 4.378 4.340 -0.000 0.000 0.219 193 R C 2.431 178.671 176.300 -0.100 0.000 1.100 193 R CA 1.570 57.621 56.100 -0.081 0.000 0.991 193 R CB -0.226 30.008 30.300 -0.109 0.000 0.893 193 R HN 0.713 nan 8.270 nan 0.000 0.443 194 T N -4.295 110.197 114.554 -0.103 0.000 3.014 194 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 194 T C 1.319 176.010 174.700 -0.016 0.000 1.060 194 T CA 0.475 62.523 62.100 -0.086 0.000 1.040 194 T CB 0.957 69.759 68.868 -0.111 0.000 0.971 194 T HN 0.315 nan 8.240 nan 0.000 0.497 195 G N 1.660 110.451 108.800 -0.016 0.000 2.179 195 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 195 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 195 G C 0.495 175.404 174.900 0.015 0.000 1.010 195 G CA 0.226 45.326 45.100 0.000 0.000 0.736 195 G HN 1.324 nan 8.290 nan 0.000 0.513 196 C N -1.364 117.948 119.300 0.021 0.000 2.639 196 C HA 0.729 5.188 4.460 -0.000 0.000 0.360 196 C C -1.071 173.935 174.990 0.027 0.000 1.351 196 C CA -2.146 56.894 59.018 0.036 0.000 2.408 196 C CB 0.472 28.245 27.740 0.055 0.000 2.517 196 C HN 0.331 nan 8.230 nan 0.000 0.696 197 P HA 0.185 nan 4.420 nan 0.000 0.265 197 P C -1.996 175.319 177.300 0.025 0.000 1.193 197 P CA -0.471 62.643 63.100 0.024 0.000 0.765 197 P CB -0.014 31.701 31.700 0.026 0.000 0.823 198 P HA -0.144 nan 4.420 nan 0.000 0.218 198 P C 1.344 178.660 177.300 0.025 0.000 1.148 198 P CA 0.793 63.905 63.100 0.019 0.000 0.822 198 P CB 0.095 31.803 31.700 0.014 0.000 0.784 199 V N -0.697 119.233 119.914 0.027 0.000 3.129 199 V HA 0.014 4.134 4.120 -0.000 0.000 0.259 199 V C 1.927 178.046 176.094 0.042 0.000 1.116 199 V CA 1.534 63.854 62.300 0.032 0.000 1.127 199 V CB -1.164 30.675 31.823 0.027 0.000 0.742 199 V HN 0.033 nan 8.190 nan 0.000 0.474 200 A N 0.101 122.946 122.820 0.043 0.000 2.121 200 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 200 A C 1.986 179.612 177.584 0.071 0.000 1.154 200 A CA 1.725 53.794 52.037 0.053 0.000 0.679 200 A CB -0.413 18.618 19.000 0.051 0.000 0.795 200 A HN 1.041 nan 8.150 nan 0.000 0.458 201 V N -2.940 117.013 119.914 0.065 0.000 3.542 201 V HA 0.109 4.229 4.120 -0.000 0.000 0.296 201 V C 1.460 177.605 176.094 0.084 0.000 1.364 201 V CA 1.331 63.676 62.300 0.076 0.000 1.118 201 V CB -0.895 30.958 31.823 0.050 0.000 0.972 201 V HN 0.550 nan 8.190 nan 0.000 0.430 202 T N -1.959 112.644 114.554 0.081 0.000 3.040 202 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 202 T C 0.942 175.713 174.700 0.118 0.000 1.058 202 T CA 0.713 62.863 62.100 0.083 0.000 0.988 202 T CB -0.188 68.714 68.868 0.058 0.000 0.993 202 T HN 0.747 nan 8.240 nan 0.000 0.519 203 T N -1.703 112.935 114.554 0.140 0.000 2.923 203 T HA 0.539 4.889 4.350 -0.000 0.000 0.281 203 T C -1.335 173.549 174.700 0.306 0.000 0.995 203 T CA -1.057 61.145 62.100 0.170 0.000 0.985 203 T CB 1.826 70.753 68.868 0.098 0.000 1.114 203 T HN 0.479 nan 8.240 nan 0.000 0.548 204 W N 1.992 123.343 121.300 0.085 0.000 3.216 204 W HA 0.379 5.038 4.660 -0.001 0.000 0.335 204 W C -2.938 173.655 176.519 0.123 0.000 1.077 204 W CA -1.760 55.659 57.345 0.123 0.000 1.252 204 W CB 1.111 30.643 29.460 0.121 0.000 1.312 204 W HN 0.695 nan 8.180 nan 0.000 0.446 205 P HA 0.144 nan 4.420 nan 0.000 0.270 205 P C -0.455 176.608 177.300 -0.396 0.000 1.227 205 P CA 0.057 62.514 63.100 -1.073 0.000 0.788 205 P CB 0.916 32.259 31.700 -0.595 0.000 0.926 206 L N 0.421 121.470 121.223 -0.291 0.000 2.344 206 L HA 0.497 4.837 4.340 -0.000 0.000 0.272 206 L C -0.153 176.725 176.870 0.012 0.000 1.035 206 L CA -0.192 54.657 54.840 0.015 0.000 0.807 206 L CB 1.625 43.791 42.059 0.179 0.000 1.237 206 L HN 0.386 nan 8.230 nan 0.000 0.442 207 T N 3.331 117.910 114.554 0.043 0.000 3.170 207 T HA 0.488 4.838 4.350 -0.000 0.000 0.315 207 T C -0.866 173.868 174.700 0.056 0.000 0.967 207 T CA -0.450 61.672 62.100 0.038 0.000 1.024 207 T CB 1.252 70.127 68.868 0.012 0.000 1.018 207 T HN 0.103 nan 8.240 nan 0.000 0.449 208 L N 4.772 126.035 121.223 0.068 0.000 2.346 208 L HA 0.575 4.915 4.340 -0.000 0.000 0.276 208 L C -2.464 174.446 176.870 0.066 0.000 1.006 208 L CA -2.163 52.730 54.840 0.089 0.000 0.817 208 L CB 1.675 43.828 42.059 0.157 0.000 1.272 208 L HN 0.303 nan 8.230 nan 0.000 0.421 209 P HA 0.221 nan 4.420 nan 0.000 0.286 209 P C -0.693 176.650 177.300 0.071 0.000 1.321 209 P CA -0.341 62.790 63.100 0.051 0.000 0.790 209 P CB 0.810 32.538 31.700 0.048 0.000 0.897 399 H N 0.000 119.062 119.070 -0.014 0.000 2.539 399 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 399 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 399 H CB 0.000 nan 29.762 nan 0.000 1.292 399 H HN 0.000 nan 8.280 nan 0.000 0.496