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 2dr3_1_D DATA FIRST_RESID 2 DATA SEQUENCE TRRVKTGIPG VDEILHGGIP ERNVVLLSGG PGTGKTIFSQ QFLWNGLKMG DATA SEQUENCE EPGIYVALEE HPVQVRQNMA QFGWDVKPYE EKGMFAMVDA FTAGIGKSKE DATA SEQUENCE YEKYIVHDLT DIREFIEVLR QAIRDINAKR VVVDSVTTLY INKPAMARSI DATA SEQUENCE ILQLKRVLAG TGCTSIFVSQ VSVGERGFGG PGVEHGVDGI IRLDLDEIDG DATA SEQUENCE ELKRSLIVWK MRGTSHSMRR HPFDITDKGI IVYPDKVLKR GK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.009 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.874 68.868 0.010 0.000 0.612 3 R N 2.486 122.990 120.500 0.006 0.000 2.570 3 R HA 0.253 4.593 4.340 0.000 0.000 0.277 3 R C -0.286 176.020 176.300 0.010 0.000 1.039 3 R CA -0.152 55.951 56.100 0.006 0.000 1.065 3 R CB 0.419 30.720 30.300 0.001 0.000 0.964 3 R HN 0.332 nan 8.270 nan 0.000 0.428 4 R N 3.213 123.720 120.500 0.013 0.000 2.407 4 R HA 0.257 4.597 4.340 0.000 0.000 0.303 4 R C -0.822 175.491 176.300 0.021 0.000 0.981 4 R CA -0.858 55.254 56.100 0.020 0.000 0.905 4 R CB 1.673 31.988 30.300 0.025 0.000 1.099 4 R HN 0.358 nan 8.270 nan 0.000 0.459 5 V N 4.143 124.080 119.914 0.039 0.000 2.372 5 V HA 0.103 4.223 4.120 0.000 0.000 0.261 5 V C 0.489 176.625 176.094 0.069 0.000 1.055 5 V CA -0.582 61.749 62.300 0.051 0.000 0.930 5 V CB 0.509 32.397 31.823 0.108 0.000 1.031 5 V HN 0.423 nan 8.190 nan 0.000 0.479 6 K N 3.237 123.646 120.400 0.016 0.000 2.416 6 K HA 0.142 4.462 4.320 0.000 0.000 0.283 6 K C 1.495 178.103 176.600 0.013 0.000 1.037 6 K CA 0.521 56.812 56.287 0.007 0.000 0.995 6 K CB 0.855 33.336 32.500 -0.031 0.000 0.938 6 K HN 0.880 nan 8.250 nan 0.000 0.475 7 T N 0.154 114.746 114.554 0.063 0.000 2.985 7 T HA 0.051 4.401 4.350 0.000 0.000 0.266 7 T C 1.572 176.236 174.700 -0.059 0.000 1.076 7 T CA 0.809 62.973 62.100 0.107 0.000 1.135 7 T CB -0.271 68.645 68.868 0.079 0.000 0.890 7 T HN 0.708 nan 8.240 nan 0.000 0.480 8 G N 1.687 110.442 108.800 -0.074 0.000 2.328 8 G HA2 -0.260 3.700 3.960 0.000 0.000 0.256 8 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 8 G C 0.215 175.049 174.900 -0.109 0.000 1.014 8 G CA 0.192 45.236 45.100 -0.094 0.000 0.620 8 G HN 0.702 nan 8.290 nan 0.000 0.530 9 I N 3.226 123.698 120.570 -0.163 0.000 2.662 9 I HA 0.140 4.310 4.170 0.000 0.000 0.285 9 I C -1.678 174.349 176.117 -0.150 0.000 1.161 9 I CA -1.429 59.741 61.300 -0.216 0.000 1.415 9 I CB 0.543 38.285 38.000 -0.430 0.000 1.385 9 I HN -0.058 nan 8.210 nan 0.000 0.552 10 P HA -0.072 nan 4.420 nan 0.000 0.258 10 P C 0.903 178.121 177.300 -0.135 0.000 1.172 10 P CA 1.036 64.066 63.100 -0.117 0.000 0.762 10 P CB 0.427 32.053 31.700 -0.123 0.000 0.764 11 G N 1.832 110.566 108.800 -0.111 0.000 2.267 11 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 11 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 11 G C 1.052 175.902 174.900 -0.083 0.000 0.998 11 G CA 0.305 45.340 45.100 -0.107 0.000 0.620 11 G HN 0.400 nan 8.290 nan 0.000 0.529 12 V N 1.371 121.244 119.914 -0.069 0.000 2.283 12 V HA -0.066 4.054 4.120 0.000 0.000 0.243 12 V C 2.522 178.609 176.094 -0.012 0.000 1.039 12 V CA 2.561 64.844 62.300 -0.028 0.000 1.016 12 V CB -0.445 31.362 31.823 -0.027 0.000 0.650 12 V HN 0.410 nan 8.190 nan 0.000 0.449 13 D N -0.065 120.326 120.400 -0.015 0.000 2.218 13 D HA -0.165 4.475 4.640 0.000 0.000 0.204 13 D C 2.108 178.426 176.300 0.030 0.000 0.976 13 D CA 1.127 55.133 54.000 0.008 0.000 0.853 13 D CB -0.082 40.719 40.800 0.001 0.000 0.939 13 D HN 0.522 nan 8.370 nan 0.000 0.481 14 E N 0.779 120.989 120.200 0.016 0.000 2.028 14 E HA -0.050 4.300 4.350 0.000 0.000 0.191 14 E C 2.316 178.981 176.600 0.109 0.000 0.988 14 E CA 0.317 56.745 56.400 0.047 0.000 0.799 14 E CB -0.317 29.384 29.700 0.001 0.000 0.755 14 E HN 0.271 nan 8.360 nan 0.000 0.447 15 I N 0.561 121.143 120.570 0.020 0.000 2.315 15 I HA -0.266 3.904 4.170 0.000 0.000 0.251 15 I C 1.704 177.811 176.117 -0.018 0.000 1.125 15 I CA 1.084 62.387 61.300 0.004 0.000 1.392 15 I CB -0.159 37.816 38.000 -0.042 0.000 1.065 15 I HN 0.108 nan 8.210 nan 0.000 0.424 16 L N -0.605 120.621 121.223 0.005 0.000 2.592 16 L HA 0.089 4.429 4.340 0.000 0.000 0.227 16 L C 0.131 177.041 176.870 0.067 0.000 1.127 16 L CA 0.162 54.989 54.840 -0.021 0.000 0.884 16 L CB -0.593 41.462 42.059 -0.006 0.000 1.065 16 L HN 0.335 nan 8.230 nan 0.000 0.457 17 H N -0.330 118.761 119.070 0.035 0.000 2.748 17 H HA -0.192 4.364 4.556 0.000 0.000 0.322 17 H C 1.247 176.584 175.328 0.015 0.000 1.208 17 H CA -0.074 55.988 56.048 0.023 0.000 1.151 17 H CB -1.184 28.596 29.762 0.031 0.000 1.505 17 H HN 0.613 nan 8.280 nan 0.000 0.429 18 G N -1.653 107.217 108.800 0.117 0.000 2.541 18 G HA2 0.115 4.075 3.960 0.000 0.000 0.201 18 G HA3 0.115 4.075 3.960 0.000 0.000 0.201 18 G C 0.604 175.532 174.900 0.046 0.000 1.026 18 G CA 0.453 45.590 45.100 0.063 0.000 0.687 18 G HN 1.562 nan 8.290 nan 0.000 0.492 19 G N -0.636 108.194 108.800 0.050 0.000 2.302 19 G HA2 0.363 4.323 3.960 0.000 0.000 0.276 19 G HA3 0.363 4.323 3.960 0.000 0.000 0.276 19 G C -0.907 174.011 174.900 0.029 0.000 1.316 19 G CA -0.321 44.801 45.100 0.038 0.000 0.988 19 G HN 0.980 nan 8.290 nan 0.000 0.479 20 I N 2.335 122.925 120.570 0.033 0.000 2.337 20 I HA 0.276 4.446 4.170 0.000 0.000 0.291 20 I C -2.069 174.057 176.117 0.014 0.000 1.046 20 I CA -1.654 59.652 61.300 0.010 0.000 1.324 20 I CB 1.553 39.557 38.000 0.007 0.000 1.409 20 I HN 0.084 nan 8.210 nan 0.000 0.494 21 P HA -0.036 nan 4.420 nan 0.000 0.261 21 P C -0.303 176.997 177.300 -0.000 0.000 1.183 21 P CA 0.141 63.242 63.100 0.003 0.000 0.761 21 P CB 0.300 31.998 31.700 -0.004 0.000 0.785 22 E N 3.447 123.651 120.200 0.007 0.000 2.534 22 E HA -0.167 4.183 4.350 0.000 0.000 0.264 22 E C 0.676 177.274 176.600 -0.004 0.000 0.981 22 E CA 0.719 57.124 56.400 0.007 0.000 0.948 22 E CB 0.041 29.744 29.700 0.006 0.000 0.934 22 E HN 0.389 nan 8.360 nan 0.000 0.459 23 R N 0.415 120.913 120.500 -0.004 0.000 3.922 23 R HA -0.190 4.150 4.340 0.000 0.000 0.447 23 R C -0.381 175.892 176.300 -0.045 0.000 1.035 23 R CA 0.504 56.594 56.100 -0.017 0.000 1.289 23 R CB -1.316 28.977 30.300 -0.013 0.000 1.906 23 R HN 0.468 nan 8.270 nan 0.000 0.540 24 N N 0.526 119.193 118.700 -0.054 0.000 2.513 24 N HA 0.189 4.929 4.740 0.000 0.000 0.268 24 N C -0.557 174.858 175.510 -0.158 0.000 1.180 24 N CA 0.114 53.106 53.050 -0.095 0.000 0.948 24 N CB 1.061 39.496 38.487 -0.087 0.000 1.083 24 N HN -0.045 nan 8.380 nan 0.000 0.455 25 V N 3.397 123.172 119.914 -0.233 0.000 2.348 25 V HA 0.235 4.355 4.120 0.000 0.000 0.270 25 V C -0.092 175.768 176.094 -0.390 0.000 1.037 25 V CA -0.675 61.374 62.300 -0.419 0.000 0.872 25 V CB 1.088 32.559 31.823 -0.587 0.000 1.002 25 V HN 0.302 nan 8.190 nan 0.000 0.464 26 V N 6.681 126.376 119.914 -0.364 0.000 2.383 26 V HA 0.352 4.473 4.120 0.000 0.000 0.275 26 V C -0.043 175.892 176.094 -0.266 0.000 1.036 26 V CA -0.549 61.576 62.300 -0.291 0.000 0.889 26 V CB 1.596 33.258 31.823 -0.267 0.000 0.985 26 V HN 0.675 nan 8.190 nan 0.000 0.459 27 L N 6.188 127.283 121.223 -0.214 0.000 2.290 27 L HA 0.507 4.847 4.340 0.000 0.000 0.284 27 L C -0.549 176.231 176.870 -0.149 0.000 1.078 27 L CA 0.083 54.853 54.840 -0.117 0.000 0.815 27 L CB 1.098 43.101 42.059 -0.092 0.000 1.162 27 L HN 0.634 nan 8.230 nan 0.000 0.435 28 L N 5.698 126.848 121.223 -0.121 0.000 2.294 28 L HA 0.634 4.974 4.340 0.000 0.000 0.283 28 L C -0.291 176.526 176.870 -0.088 0.000 1.015 28 L CA 0.287 55.016 54.840 -0.185 0.000 0.831 28 L CB 1.174 43.066 42.059 -0.279 0.000 1.217 28 L HN 0.796 nan 8.230 nan 0.000 0.420 29 S N 2.969 118.640 115.700 -0.048 0.000 2.599 29 S HA 1.058 5.528 4.470 0.000 0.000 0.294 29 S C -0.341 174.292 174.600 0.055 0.000 1.094 29 S CA -0.085 58.132 58.200 0.029 0.000 0.931 29 S CB 2.082 65.342 63.200 0.099 0.000 1.093 29 S HN 1.162 nan 8.310 nan 0.000 0.488 30 G N -0.270 108.565 108.800 0.059 0.000 2.316 30 G HA2 0.523 4.483 3.960 0.000 0.000 0.296 30 G HA3 0.523 4.483 3.960 0.000 0.000 0.296 30 G C -0.125 174.806 174.900 0.051 0.000 1.399 30 G CA -0.299 44.841 45.100 0.067 0.000 0.833 30 G HN 1.161 nan 8.290 nan 0.000 0.565 31 G N -0.286 108.544 108.800 0.050 0.000 2.570 31 G HA2 0.658 4.618 3.960 0.000 0.000 0.276 31 G HA3 0.658 4.618 3.960 0.000 0.000 0.276 31 G C -2.144 172.787 174.900 0.050 0.000 1.346 31 G CA -0.737 44.387 45.100 0.040 0.000 1.034 31 G HN 0.600 nan 8.290 nan 0.000 0.512 32 P HA 0.216 nan 4.420 nan 0.000 0.275 32 P C 0.549 177.887 177.300 0.063 0.000 1.228 32 P CA 1.020 64.152 63.100 0.053 0.000 0.786 32 P CB 1.113 32.839 31.700 0.044 0.000 0.927 33 G N 2.122 110.968 108.800 0.078 0.000 2.160 33 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 33 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 33 G C 0.627 175.593 174.900 0.109 0.000 1.008 33 G CA 0.655 45.807 45.100 0.088 0.000 0.724 33 G HN 0.720 nan 8.290 nan 0.000 0.514 34 T N -3.090 111.541 114.554 0.128 0.000 3.060 34 T HA 0.462 4.812 4.350 0.000 0.000 0.249 34 T C 2.100 176.966 174.700 0.277 0.000 1.079 34 T CA 1.339 63.547 62.100 0.181 0.000 1.013 34 T CB 0.645 69.608 68.868 0.158 0.000 0.975 34 T HN 2.121 nan 8.240 nan 0.000 0.518 35 G N 1.795 110.726 108.800 0.219 0.000 2.134 35 G HA2 -0.249 3.711 3.960 0.000 0.000 0.209 35 G HA3 -0.249 3.711 3.960 0.000 0.000 0.209 35 G C 0.730 175.740 174.900 0.182 0.000 0.993 35 G CA 0.255 45.498 45.100 0.238 0.000 0.669 35 G HN 0.525 nan 8.290 nan 0.000 0.519 36 K N -0.327 120.148 120.400 0.124 0.000 2.057 36 K HA -0.048 4.272 4.320 0.000 0.000 0.207 36 K C 2.555 179.243 176.600 0.148 0.000 1.049 36 K CA 1.786 58.119 56.287 0.076 0.000 0.931 36 K CB -0.315 32.205 32.500 0.034 0.000 0.714 36 K HN 0.341 nan 8.250 nan 0.000 0.440 37 T N 2.001 116.651 114.554 0.160 0.000 2.708 37 T HA -0.087 4.263 4.350 0.000 0.000 0.266 37 T C 1.987 176.815 174.700 0.214 0.000 1.037 37 T CA 1.136 63.361 62.100 0.209 0.000 1.146 37 T CB -0.224 68.764 68.868 0.200 0.000 0.865 37 T HN 0.126 nan 8.240 nan 0.000 0.435 38 I N 0.271 120.936 120.570 0.159 0.000 2.208 38 I HA -0.156 4.014 4.170 0.000 0.000 0.245 38 I C 2.152 178.330 176.117 0.101 0.000 1.097 38 I CA 1.364 62.706 61.300 0.069 0.000 1.363 38 I CB -0.392 37.576 38.000 -0.055 0.000 1.051 38 I HN 0.140 nan 8.210 nan 0.000 0.413 39 F N 1.461 121.401 119.950 -0.016 0.000 2.102 39 F HA -0.228 4.299 4.527 0.000 0.000 0.298 39 F C 2.696 178.487 175.800 -0.014 0.000 1.105 39 F CA 1.760 59.727 58.000 -0.056 0.000 1.239 39 F CB -0.321 38.618 39.000 -0.100 0.000 0.991 39 F HN -0.093 nan 8.300 nan 0.000 0.474 40 S N -0.139 115.782 115.700 0.369 0.000 2.399 40 S HA -0.214 4.256 4.470 0.000 0.000 0.231 40 S C 1.840 176.614 174.600 0.291 0.000 1.022 40 S CA 1.445 59.837 58.200 0.321 0.000 0.983 40 S CB -0.324 63.035 63.200 0.265 0.000 0.803 40 S HN 0.548 nan 8.310 nan 0.000 0.480 41 Q N 0.561 120.472 119.800 0.185 0.000 2.137 41 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 41 Q C 2.292 178.089 176.000 -0.337 0.000 0.960 41 Q CA 0.790 56.621 55.803 0.046 0.000 0.847 41 Q CB -0.177 28.611 28.738 0.083 0.000 0.915 41 Q HN 0.549 nan 8.270 nan 0.000 0.448 42 Q N 0.122 119.593 119.800 -0.548 0.000 2.170 42 Q HA -0.194 4.146 4.340 0.000 0.000 0.203 42 Q C 1.761 177.513 176.000 -0.414 0.000 0.976 42 Q CA 1.055 56.346 55.803 -0.853 0.000 0.858 42 Q CB -0.028 28.357 28.738 -0.588 0.000 0.907 42 Q HN 0.326 nan 8.270 nan 0.000 0.433 43 F N 0.592 120.328 119.950 -0.356 0.000 2.102 43 F HA -0.181 4.346 4.527 0.000 0.000 0.298 43 F C 1.616 177.318 175.800 -0.164 0.000 1.105 43 F CA 1.367 59.227 58.000 -0.233 0.000 1.239 43 F CB -0.249 38.686 39.000 -0.110 0.000 0.991 43 F HN 0.029 nan 8.300 nan 0.000 0.474 44 L N -0.930 120.195 121.223 -0.162 0.000 2.093 44 L HA -0.236 4.104 4.340 0.000 0.000 0.208 44 L C 2.551 179.219 176.870 -0.336 0.000 1.085 44 L CA 1.298 56.008 54.840 -0.216 0.000 0.755 44 L CB -1.011 41.128 42.059 0.133 0.000 0.904 44 L HN 0.478 nan 8.230 nan 0.000 0.435 45 W N 1.825 122.781 121.300 -0.573 0.000 2.353 45 W HA -0.233 4.427 4.660 0.000 0.000 0.319 45 W C 2.233 178.414 176.519 -0.563 0.000 1.207 45 W CA 1.641 58.574 57.345 -0.687 0.000 1.291 45 W CB -0.252 28.586 29.460 -1.036 0.000 1.159 45 W HN 0.267 nan 8.180 nan 0.000 0.478 46 N N 0.383 118.827 118.700 -0.426 0.000 2.272 46 N HA -0.138 4.602 4.740 0.000 0.000 0.185 46 N C 1.838 177.081 175.510 -0.445 0.000 1.014 46 N CA 1.752 54.565 53.050 -0.395 0.000 0.870 46 N CB -1.181 37.145 38.487 -0.269 0.000 0.975 46 N HN 0.286 nan 8.380 nan 0.000 0.433 47 G N 1.293 109.784 108.800 -0.516 0.000 2.432 47 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 47 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 47 G C 1.715 176.371 174.900 -0.406 0.000 1.135 47 G CA 0.293 45.109 45.100 -0.474 0.000 0.767 47 G HN 0.215 nan 8.290 nan 0.000 0.550 48 L N -0.164 120.722 121.223 -0.562 0.000 2.007 48 L HA -0.001 4.339 4.340 0.000 0.000 0.205 48 L C 2.932 179.539 176.870 -0.438 0.000 1.073 48 L CA 1.264 55.731 54.840 -0.621 0.000 0.744 48 L CB -0.451 40.811 42.059 -1.329 0.000 0.898 48 L HN 0.120 nan 8.230 nan 0.000 0.435 49 K N -0.248 119.823 120.400 -0.549 0.000 2.113 49 K HA -0.212 4.108 4.320 0.000 0.000 0.208 49 K C 1.884 178.367 176.600 -0.195 0.000 1.047 49 K CA 1.308 57.403 56.287 -0.320 0.000 0.928 49 K CB -0.178 32.136 32.500 -0.310 0.000 0.716 49 K HN 0.224 nan 8.250 nan 0.000 0.446 50 M N 0.398 119.872 119.600 -0.209 0.000 2.691 50 M HA 0.001 4.481 4.480 0.000 0.000 0.227 50 M C 0.135 176.365 176.300 -0.117 0.000 1.120 50 M CA 0.745 55.960 55.300 -0.142 0.000 1.034 50 M CB -0.470 32.047 32.600 -0.137 0.000 1.675 50 M HN 0.427 nan 8.290 nan 0.000 0.514 51 G N 1.964 110.693 108.800 -0.117 0.000 2.182 51 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 51 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 51 G C -0.480 174.375 174.900 -0.075 0.000 1.042 51 G CA 0.118 45.177 45.100 -0.069 0.000 0.775 51 G HN 0.620 nan 8.290 nan 0.000 0.501 52 E N 0.650 120.776 120.200 -0.123 0.000 2.165 52 E HA 0.396 4.746 4.350 0.000 0.000 0.266 52 E C -2.656 173.877 176.600 -0.113 0.000 0.889 52 E CA -2.171 54.158 56.400 -0.119 0.000 0.756 52 E CB 2.260 31.862 29.700 -0.163 0.000 1.131 52 E HN 0.126 nan 8.360 nan 0.000 0.411 53 P HA 0.143 nan 4.420 nan 0.000 0.282 53 P C -0.423 176.873 177.300 -0.006 0.000 1.274 53 P CA -0.209 62.890 63.100 -0.001 0.000 0.770 53 P CB 1.096 32.802 31.700 0.010 0.000 0.867 54 G N 2.952 111.799 108.800 0.078 0.000 2.473 54 G HA2 0.760 4.720 3.960 0.000 0.000 0.321 54 G HA3 0.760 4.720 3.960 0.000 0.000 0.321 54 G C -1.215 173.688 174.900 0.006 0.000 1.200 54 G CA -0.778 44.375 45.100 0.088 0.000 0.963 54 G HN 0.392 nan 8.290 nan 0.000 0.483 55 I N 0.033 120.583 120.570 -0.033 0.000 2.608 55 I HA 0.300 4.470 4.170 0.000 0.000 0.295 55 I C -1.598 174.529 176.117 0.016 0.000 1.049 55 I CA -0.913 60.276 61.300 -0.185 0.000 1.063 55 I CB 2.682 40.561 38.000 -0.202 0.000 1.248 55 I HN 0.494 nan 8.210 nan 0.000 0.424 56 Y N 6.324 126.538 120.300 -0.144 0.000 2.376 56 Y HA 0.498 5.048 4.550 0.000 0.000 0.326 56 Y C -0.848 175.029 175.900 -0.039 0.000 0.970 56 Y CA -0.794 57.320 58.100 0.022 0.000 1.248 56 Y CB 1.188 39.753 38.460 0.174 0.000 1.117 56 Y HN 0.210 nan 8.280 nan 0.000 0.476 57 V N 6.266 126.074 119.914 -0.177 0.000 2.427 57 V HA 0.536 4.656 4.120 0.000 0.000 0.268 57 V C 0.289 176.313 176.094 -0.117 0.000 1.046 57 V CA -0.261 61.964 62.300 -0.125 0.000 0.970 57 V CB 0.375 32.120 31.823 -0.130 0.000 1.001 57 V HN 0.891 nan 8.190 nan 0.000 0.476 58 A N 5.528 128.412 122.820 0.107 0.000 2.249 58 A HA 0.758 5.078 4.320 0.000 0.000 0.314 58 A C 0.147 177.828 177.584 0.162 0.000 1.290 58 A CA -0.337 51.824 52.037 0.207 0.000 0.893 58 A CB 0.569 19.753 19.000 0.307 0.000 1.165 58 A HN 0.796 nan 8.150 nan 0.000 0.530 59 L N 1.204 122.516 121.223 0.149 0.000 2.817 59 L HA 0.251 4.591 4.340 0.000 0.000 0.248 59 L C 1.346 178.387 176.870 0.285 0.000 1.133 59 L CA 0.483 55.443 54.840 0.201 0.000 0.935 59 L CB 0.322 42.438 42.059 0.095 0.000 1.266 59 L HN 0.624 nan 8.230 nan 0.000 0.535 60 E N -0.294 120.018 120.200 0.187 0.000 2.465 60 E HA 0.280 4.630 4.350 0.000 0.000 0.209 60 E C 0.021 176.542 176.600 -0.132 0.000 0.951 60 E CA 0.255 56.748 56.400 0.156 0.000 0.997 60 E CB 1.087 30.843 29.700 0.095 0.000 1.025 60 E HN 0.410 nan 8.360 nan 0.000 0.500 61 E N -0.010 119.913 120.200 -0.461 0.000 2.408 61 E HA 0.212 4.562 4.350 0.000 0.000 0.275 61 E C -0.859 175.138 176.600 -1.005 0.000 0.935 61 E CA -0.703 55.157 56.400 -0.900 0.000 0.775 61 E CB 2.095 31.610 29.700 -0.308 0.000 1.277 61 E HN 0.013 nan 8.360 nan 0.000 0.455 62 H N 2.025 120.514 119.070 -0.968 0.000 2.629 62 H HA 0.108 4.664 4.556 0.000 0.000 0.357 62 H C -1.892 173.373 175.328 -0.105 0.000 1.121 62 H CA -1.609 54.277 56.048 -0.269 0.000 1.406 62 H CB 1.361 31.133 29.762 0.017 0.000 1.456 62 H HN 0.210 nan 8.280 nan 0.000 0.579 63 P HA -0.190 nan 4.420 nan 0.000 0.217 63 P C 1.645 179.046 177.300 0.169 0.000 1.148 63 P CA 0.975 64.065 63.100 -0.017 0.000 0.828 63 P CB 0.329 31.974 31.700 -0.092 0.000 0.783 64 V N -0.140 120.047 119.914 0.456 0.000 2.295 64 V HA -0.266 3.854 4.120 0.000 0.000 0.246 64 V C 2.514 178.668 176.094 0.099 0.000 1.049 64 V CA 1.772 64.198 62.300 0.209 0.000 1.024 64 V CB -1.203 30.675 31.823 0.091 0.000 0.648 64 V HN 0.155 nan 8.190 nan 0.000 0.447 65 Q N -0.180 119.670 119.800 0.084 0.000 2.084 65 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 65 Q C 2.412 178.408 176.000 -0.006 0.000 0.978 65 Q CA 1.572 57.383 55.803 0.013 0.000 0.844 65 Q CB -0.923 27.802 28.738 -0.022 0.000 0.898 65 Q HN 0.562 nan 8.270 nan 0.000 0.426 66 V N 1.700 121.599 119.914 -0.025 0.000 2.287 66 V HA -0.278 3.843 4.120 0.000 0.000 0.248 66 V C 2.478 178.542 176.094 -0.049 0.000 1.053 66 V CA 1.999 64.250 62.300 -0.082 0.000 1.027 66 V CB -0.581 31.132 31.823 -0.184 0.000 0.646 66 V HN 0.336 nan 8.190 nan 0.000 0.447 67 R N -0.315 120.185 120.500 0.000 0.000 2.096 67 R HA -0.182 4.158 4.340 0.000 0.000 0.235 67 R C 2.312 178.622 176.300 0.016 0.000 1.127 67 R CA 1.503 57.622 56.100 0.031 0.000 0.968 67 R CB -0.365 29.980 30.300 0.075 0.000 0.861 67 R HN 0.601 nan 8.270 nan 0.000 0.440 68 Q N -0.007 119.798 119.800 0.009 0.000 2.364 68 Q HA -0.060 4.280 4.340 0.000 0.000 0.207 68 Q C 1.264 177.248 176.000 -0.026 0.000 0.970 68 Q CA 0.751 56.548 55.803 -0.010 0.000 0.888 68 Q CB 0.124 28.857 28.738 -0.008 0.000 0.951 68 Q HN 0.367 nan 8.270 nan 0.000 0.469 69 N N -0.148 118.550 118.700 -0.004 0.000 2.368 69 N HA 0.032 4.772 4.740 0.000 0.000 0.178 69 N C 1.595 177.154 175.510 0.083 0.000 1.021 69 N CA 0.748 53.814 53.050 0.026 0.000 0.875 69 N CB -0.009 38.514 38.487 0.059 0.000 1.020 69 N HN 0.228 nan 8.380 nan 0.000 0.433 70 M N 0.813 120.467 119.600 0.089 0.000 2.229 70 M HA 0.000 4.480 4.480 0.000 0.000 0.264 70 M C 2.151 178.432 176.300 -0.032 0.000 1.063 70 M CA 1.054 56.455 55.300 0.168 0.000 1.114 70 M CB -0.196 32.488 32.600 0.140 0.000 1.387 70 M HN 0.109 nan 8.290 nan 0.000 0.420 71 A N -0.193 122.581 122.820 -0.076 0.000 1.933 71 A HA -0.237 4.083 4.320 0.000 0.000 0.218 71 A C 1.967 179.404 177.584 -0.246 0.000 1.175 71 A CA 1.656 53.606 52.037 -0.145 0.000 0.628 71 A CB -0.800 18.153 19.000 -0.078 0.000 0.814 71 A HN 0.573 nan 8.150 nan 0.000 0.444 72 Q N -2.180 117.467 119.800 -0.256 0.000 2.508 72 Q HA -0.087 4.253 4.340 0.000 0.000 0.214 72 Q C 0.274 175.857 176.000 -0.695 0.000 0.979 72 Q CA 0.942 56.500 55.803 -0.408 0.000 0.911 72 Q CB -0.120 28.381 28.738 -0.395 0.000 0.969 72 Q HN 0.665 nan 8.270 nan 0.000 0.504 73 F N -1.545 118.017 119.950 -0.646 0.000 2.654 73 F HA 0.332 4.859 4.527 0.000 0.000 0.303 73 F C 1.195 176.219 175.800 -1.294 0.000 1.099 73 F CA 0.416 57.760 58.000 -1.093 0.000 1.270 73 F CB 1.278 39.178 39.000 -1.833 0.000 1.024 73 F HN 0.102 nan 8.300 nan 0.000 0.548 74 G N -0.688 107.695 108.800 -0.695 0.000 2.136 74 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 74 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 74 G C -0.355 174.184 174.900 -0.603 0.000 0.989 74 G CA -0.335 44.457 45.100 -0.513 0.000 0.682 74 G HN 0.197 nan 8.290 nan 0.000 0.522 75 W N 1.299 122.147 121.300 -0.753 0.000 2.322 75 W HA 0.604 5.264 4.660 0.000 0.000 0.321 75 W C -0.549 175.466 176.519 -0.840 0.000 0.991 75 W CA -1.998 54.337 57.345 -1.684 0.000 1.448 75 W CB 0.600 29.017 29.460 -1.740 0.000 1.239 75 W HN 0.105 nan 8.180 nan 0.000 0.399 76 D N 2.495 122.792 120.400 -0.171 0.000 2.359 76 D HA 0.181 4.821 4.640 0.000 0.000 0.230 76 D C 0.926 177.523 176.300 0.495 0.000 1.118 76 D CA -0.135 53.974 54.000 0.182 0.000 0.844 76 D CB 1.851 42.761 40.800 0.184 0.000 1.059 76 D HN 0.192 nan 8.370 nan 0.000 0.493 77 V N 1.815 121.919 119.914 0.317 0.000 3.649 77 V HA 0.103 4.223 4.120 0.000 0.000 0.275 77 V C 1.886 178.157 176.094 0.296 0.000 1.281 77 V CA 0.211 62.648 62.300 0.228 0.000 1.143 77 V CB -0.406 31.254 31.823 -0.271 0.000 0.892 77 V HN 0.287 nan 8.190 nan 0.000 0.441 78 K N 1.404 121.953 120.400 0.249 0.000 2.020 78 K HA -0.101 4.219 4.320 0.000 0.000 0.212 78 K C -0.106 176.602 176.600 0.179 0.000 1.050 78 K CA 2.346 58.751 56.287 0.197 0.000 0.929 78 K CB -1.512 31.072 32.500 0.140 0.000 0.714 78 K HN 0.458 nan 8.250 nan 0.000 0.443 79 P HA -0.165 nan 4.420 nan 0.000 0.218 79 P C 0.775 178.034 177.300 -0.068 0.000 1.148 79 P CA 1.346 64.443 63.100 -0.005 0.000 0.822 79 P CB -0.013 31.625 31.700 -0.103 0.000 0.784 80 Y N -0.024 120.313 120.300 0.062 0.000 2.286 80 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 80 Y C 2.261 178.259 175.900 0.163 0.000 1.124 80 Y CA 0.968 59.113 58.100 0.075 0.000 1.178 80 Y CB -1.001 37.472 38.460 0.021 0.000 1.010 80 Y HN 0.045 nan 8.280 nan 0.000 0.536 81 E N 0.118 120.545 120.200 0.378 0.000 2.204 81 E HA -0.177 4.173 4.350 0.000 0.000 0.195 81 E C 1.778 178.482 176.600 0.174 0.000 0.990 81 E CA 1.034 57.618 56.400 0.307 0.000 0.821 81 E CB -0.037 29.839 29.700 0.294 0.000 0.750 81 E HN 0.534 nan 8.360 nan 0.000 0.477 82 E N 1.078 121.358 120.200 0.133 0.000 2.051 82 E HA -0.074 4.276 4.350 0.000 0.000 0.189 82 E C 1.728 178.360 176.600 0.053 0.000 0.979 82 E CA 0.693 57.138 56.400 0.076 0.000 0.803 82 E CB -0.006 29.726 29.700 0.053 0.000 0.761 82 E HN 0.166 nan 8.360 nan 0.000 0.451 83 K N -0.153 120.268 120.400 0.034 0.000 2.504 83 K HA -0.017 4.303 4.320 0.000 0.000 0.195 83 K C 0.965 177.596 176.600 0.052 0.000 1.036 83 K CA 0.558 56.853 56.287 0.014 0.000 0.984 83 K CB 0.096 32.573 32.500 -0.040 0.000 0.788 83 K HN 0.260 nan 8.250 nan 0.000 0.488 84 G N 1.373 110.228 108.800 0.091 0.000 2.143 84 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 84 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 84 G C 0.628 175.593 174.900 0.110 0.000 0.991 84 G CA 0.459 45.617 45.100 0.097 0.000 0.689 84 G HN 0.282 nan 8.290 nan 0.000 0.522 85 M N -1.417 118.279 119.600 0.161 0.000 2.561 85 M HA 0.457 4.937 4.480 0.000 0.000 0.238 85 M C 0.444 176.903 176.300 0.264 0.000 1.131 85 M CA 0.568 55.980 55.300 0.186 0.000 1.046 85 M CB 0.394 33.137 32.600 0.238 0.000 1.532 85 M HN 0.296 nan 8.290 nan 0.000 0.497 86 F N 0.390 120.396 119.950 0.093 0.000 2.628 86 F HA 0.702 5.229 4.527 0.000 0.000 0.309 86 F C -1.706 174.143 175.800 0.080 0.000 1.108 86 F CA -1.251 56.785 58.000 0.060 0.000 0.971 86 F CB 1.130 40.169 39.000 0.066 0.000 1.279 86 F HN -0.184 nan 8.300 nan 0.000 0.441 87 A N 6.275 128.545 122.820 -0.917 0.000 2.498 87 A HA 0.862 5.182 4.320 0.000 0.000 0.298 87 A C -1.779 175.309 177.584 -0.827 0.000 1.075 87 A CA -0.787 50.877 52.037 -0.622 0.000 0.714 87 A CB 1.937 20.725 19.000 -0.353 0.000 1.299 87 A HN 0.905 nan 8.150 nan 0.000 0.407 88 M N 2.126 121.524 119.600 -0.338 0.000 2.327 88 M HA 0.547 5.027 4.480 0.000 0.000 0.298 88 M C -1.834 174.445 176.300 -0.036 0.000 1.065 88 M CA -0.540 54.664 55.300 -0.161 0.000 0.916 88 M CB 1.868 34.460 32.600 -0.015 0.000 1.630 88 M HN 0.456 nan 8.290 nan 0.000 0.442 89 V N 3.014 122.892 119.914 -0.059 0.000 2.472 89 V HA 0.318 4.438 4.120 0.000 0.000 0.290 89 V C -0.558 175.510 176.094 -0.044 0.000 1.037 89 V CA -0.551 61.706 62.300 -0.072 0.000 0.908 89 V CB 1.680 33.375 31.823 -0.214 0.000 0.985 89 V HN 0.734 nan 8.190 nan 0.000 0.454 90 D N 4.036 124.400 120.400 -0.059 0.000 2.456 90 D HA 0.513 5.153 4.640 0.000 0.000 0.219 90 D C 0.281 176.566 176.300 -0.024 0.000 1.126 90 D CA -0.244 53.716 54.000 -0.067 0.000 0.890 90 D CB 1.326 42.047 40.800 -0.132 0.000 1.025 90 D HN 0.634 nan 8.370 nan 0.000 0.511 91 A N 3.654 126.505 122.820 0.051 0.000 2.676 91 A HA 0.200 4.520 4.320 0.000 0.000 0.297 91 A C 0.378 178.062 177.584 0.167 0.000 1.132 91 A CA -0.538 51.557 52.037 0.097 0.000 0.972 91 A CB -0.458 18.643 19.000 0.168 0.000 1.197 91 A HN 0.514 nan 8.150 nan 0.000 0.524 92 F N -0.239 119.710 119.950 -0.001 0.000 2.479 92 F HA 0.091 4.618 4.527 0.000 0.000 0.280 92 F C 2.035 177.860 175.800 0.042 0.000 0.982 92 F CA 1.946 59.960 58.000 0.023 0.000 1.276 92 F CB -0.284 38.729 39.000 0.021 0.000 1.137 92 F HN 0.125 nan 8.300 nan 0.000 0.660 93 T N 1.427 115.890 114.554 -0.151 0.000 2.624 93 T HA -0.269 4.081 4.350 0.000 0.000 0.268 93 T C 2.146 176.736 174.700 -0.182 0.000 1.041 93 T CA 2.034 64.001 62.100 -0.221 0.000 1.159 93 T CB -1.066 67.829 68.868 0.044 0.000 0.863 93 T HN 0.374 nan 8.240 nan 0.000 0.434 94 A N 1.113 123.890 122.820 -0.072 0.000 2.076 94 A HA 0.084 4.404 4.320 0.000 0.000 0.220 94 A C 2.519 180.064 177.584 -0.066 0.000 1.160 94 A CA 1.756 53.776 52.037 -0.029 0.000 0.653 94 A CB -1.141 17.873 19.000 0.023 0.000 0.801 94 A HN 0.554 nan 8.150 nan 0.000 0.455 95 G N -0.047 108.679 108.800 -0.124 0.000 2.572 95 G HA2 0.170 4.130 3.960 0.000 0.000 0.216 95 G HA3 0.170 4.130 3.960 0.000 0.000 0.216 95 G C 0.964 175.776 174.900 -0.146 0.000 1.133 95 G CA 0.982 46.013 45.100 -0.116 0.000 0.791 95 G HN 0.988 nan 8.290 nan 0.000 0.538 96 I N -3.888 116.550 120.570 -0.219 0.000 3.007 96 I HA 0.655 4.825 4.170 0.000 0.000 0.333 96 I C 0.201 176.244 176.117 -0.124 0.000 1.489 96 I CA -0.367 60.828 61.300 -0.175 0.000 0.906 96 I CB 0.715 38.572 38.000 -0.239 0.000 1.702 96 I HN 0.134 nan 8.210 nan 0.000 0.548 97 G N 1.695 110.445 108.800 -0.083 0.000 2.351 97 G HA2 0.069 4.029 3.960 0.000 0.000 0.353 97 G HA3 0.069 4.029 3.960 0.000 0.000 0.353 97 G C -0.880 174.011 174.900 -0.015 0.000 1.358 97 G CA -0.837 44.238 45.100 -0.042 0.000 0.995 97 G HN 0.204 nan 8.290 nan 0.000 0.611 98 K N 0.150 120.554 120.400 0.007 0.000 2.618 98 K HA 0.363 4.683 4.320 0.000 0.000 0.207 98 K C 0.551 177.177 176.600 0.044 0.000 1.058 98 K CA -0.222 56.084 56.287 0.032 0.000 1.086 98 K CB 0.973 33.486 32.500 0.022 0.000 0.827 98 K HN 0.370 nan 8.250 nan 0.000 0.481 99 S N 2.369 118.093 115.700 0.041 0.000 2.576 99 S HA 0.058 4.528 4.470 0.000 0.000 0.276 99 S C 0.178 174.829 174.600 0.085 0.000 1.339 99 S CA -0.317 57.915 58.200 0.052 0.000 1.039 99 S CB 0.557 63.784 63.200 0.045 0.000 0.902 99 S HN 0.316 nan 8.310 nan 0.000 0.516 100 K N 0.977 121.426 120.400 0.082 0.000 2.090 100 K HA 0.765 5.085 4.320 0.000 0.000 0.250 100 K C -0.165 176.508 176.600 0.122 0.000 1.004 100 K CA -0.666 55.685 56.287 0.107 0.000 0.919 100 K CB 0.775 33.324 32.500 0.081 0.000 1.045 100 K HN 0.499 nan 8.250 nan 0.000 0.471 101 E N -0.270 120.025 120.200 0.157 0.000 2.299 101 E HA 0.185 4.535 4.350 0.000 0.000 0.260 101 E C -2.163 174.599 176.600 0.269 0.000 1.288 101 E CA -0.731 55.781 56.400 0.187 0.000 0.904 101 E CB 0.463 30.284 29.700 0.202 0.000 1.562 101 E HN 0.524 nan 8.360 nan 0.000 0.462 102 Y N 1.851 122.213 120.300 0.103 0.000 2.341 102 Y HA 0.754 5.304 4.550 0.000 0.000 0.337 102 Y C -1.130 174.839 175.900 0.115 0.000 1.014 102 Y CA -0.769 57.382 58.100 0.085 0.000 1.111 102 Y CB 1.452 39.948 38.460 0.060 0.000 1.194 102 Y HN 0.542 nan 8.280 nan 0.000 0.462 103 E N 4.058 124.085 120.200 -0.290 0.000 3.287 103 E HA 0.136 4.486 4.350 0.000 0.000 0.355 103 E C -0.175 176.250 176.600 -0.292 0.000 1.027 103 E CA -0.294 55.891 56.400 -0.358 0.000 0.840 103 E CB 0.942 30.578 29.700 -0.105 0.000 1.273 103 E HN 0.669 nan 8.360 nan 0.000 0.458 104 K N 2.223 122.380 120.400 -0.406 0.000 2.074 104 K HA -0.114 4.206 4.320 0.000 0.000 0.209 104 K C -0.258 176.007 176.600 -0.559 0.000 1.048 104 K CA 1.431 57.437 56.287 -0.469 0.000 0.926 104 K CB 0.021 32.133 32.500 -0.647 0.000 0.713 104 K HN 0.441 nan 8.250 nan 0.000 0.444 105 Y N 0.294 120.523 120.300 -0.117 0.000 2.334 105 Y HA 0.443 4.993 4.550 0.000 0.000 0.336 105 Y C -0.351 175.454 175.900 -0.159 0.000 0.960 105 Y CA -0.775 57.246 58.100 -0.130 0.000 1.164 105 Y CB 1.133 39.504 38.460 -0.149 0.000 1.155 105 Y HN -0.107 nan 8.280 nan 0.000 0.478 106 I N 3.532 124.065 120.570 -0.062 0.000 2.619 106 I HA 0.409 4.579 4.170 0.000 0.000 0.292 106 I C -1.173 174.750 176.117 -0.323 0.000 1.100 106 I CA -1.172 60.007 61.300 -0.202 0.000 1.043 106 I CB 2.372 40.207 38.000 -0.274 0.000 1.239 106 I HN 0.159 nan 8.210 nan 0.000 0.420 107 V N 5.403 125.169 119.914 -0.246 0.000 2.328 107 V HA 0.196 4.316 4.120 0.000 0.000 0.278 107 V C 0.437 176.443 176.094 -0.147 0.000 1.021 107 V CA -0.317 61.886 62.300 -0.161 0.000 0.838 107 V CB 0.831 32.636 31.823 -0.031 0.000 0.999 107 V HN 0.729 nan 8.190 nan 0.000 0.447 108 H N 1.263 120.360 119.070 0.044 0.000 2.436 108 H HA 0.097 4.653 4.556 0.000 0.000 0.294 108 H C 0.466 175.814 175.328 0.033 0.000 1.048 108 H CA 0.877 56.946 56.048 0.036 0.000 1.353 108 H CB 0.441 30.222 29.762 0.032 0.000 1.414 108 H HN 0.584 nan 8.280 nan 0.000 0.536 109 D N -0.271 120.221 120.400 0.154 0.000 2.593 109 D HA 0.169 4.809 4.640 0.000 0.000 0.251 109 D C -0.336 176.015 176.300 0.085 0.000 1.140 109 D CA -0.416 53.644 54.000 0.100 0.000 0.855 109 D CB 1.502 42.355 40.800 0.088 0.000 1.267 109 D HN 0.085 nan 8.370 nan 0.000 0.532 110 L N 3.054 124.312 121.223 0.058 0.000 2.818 110 L HA 0.154 4.494 4.340 0.000 0.000 0.243 110 L C 1.619 178.495 176.870 0.009 0.000 1.185 110 L CA -0.017 54.847 54.840 0.039 0.000 0.988 110 L CB 0.353 42.425 42.059 0.022 0.000 1.292 110 L HN 0.368 nan 8.230 nan 0.000 0.519 111 T N -0.827 113.738 114.554 0.019 0.000 2.777 111 T HA -0.047 4.303 4.350 0.000 0.000 0.266 111 T C 0.292 174.997 174.700 0.007 0.000 1.040 111 T CA 1.139 63.245 62.100 0.010 0.000 1.141 111 T CB -0.008 68.869 68.868 0.016 0.000 0.868 111 T HN 0.254 nan 8.240 nan 0.000 0.444 112 D N -1.119 119.291 120.400 0.017 0.000 2.419 112 D HA 0.492 5.132 4.640 0.000 0.000 0.234 112 D C 0.029 176.341 176.300 0.021 0.000 1.014 112 D CA -0.661 53.348 54.000 0.016 0.000 0.919 112 D CB 1.416 42.231 40.800 0.026 0.000 1.366 112 D HN -0.158 nan 8.370 nan 0.000 0.490 113 I N 1.088 121.661 120.570 0.006 0.000 3.793 113 I HA 0.113 4.283 4.170 0.000 0.000 0.315 113 I C 2.032 178.212 176.117 0.105 0.000 1.275 113 I CA 0.171 61.477 61.300 0.010 0.000 1.214 113 I CB -0.317 37.627 38.000 -0.093 0.000 1.018 113 I HN 0.229 nan 8.210 nan 0.000 0.439 114 R N 0.627 121.176 120.500 0.081 0.000 2.080 114 R HA -0.209 4.131 4.340 0.000 0.000 0.236 114 R C 2.021 178.384 176.300 0.105 0.000 1.137 114 R CA 1.715 57.865 56.100 0.083 0.000 0.943 114 R CB -0.457 29.877 30.300 0.058 0.000 0.846 114 R HN 0.461 nan 8.270 nan 0.000 0.431 115 E N 0.403 120.669 120.200 0.111 0.000 2.077 115 E HA -0.202 4.148 4.350 0.000 0.000 0.193 115 E C 1.829 178.499 176.600 0.116 0.000 0.989 115 E CA 0.814 57.276 56.400 0.103 0.000 0.800 115 E CB -0.144 29.619 29.700 0.105 0.000 0.746 115 E HN 0.207 nan 8.360 nan 0.000 0.452 116 F N 1.444 121.391 119.950 -0.005 0.000 2.063 116 F HA -0.263 4.264 4.527 0.000 0.000 0.298 116 F C 2.026 177.811 175.800 -0.026 0.000 1.109 116 F CA 1.964 59.949 58.000 -0.025 0.000 1.212 116 F CB -0.199 38.779 39.000 -0.036 0.000 0.973 116 F HN 0.025 nan 8.300 nan 0.000 0.480 117 I N -0.028 120.693 120.570 0.253 0.000 2.226 117 I HA -0.285 3.885 4.170 0.000 0.000 0.245 117 I C 2.474 178.605 176.117 0.023 0.000 1.100 117 I CA 1.715 63.095 61.300 0.134 0.000 1.374 117 I CB -0.681 37.404 38.000 0.142 0.000 1.057 117 I HN 0.283 nan 8.210 nan 0.000 0.413 118 E N 1.006 121.228 120.200 0.035 0.000 2.048 118 E HA -0.250 4.100 4.350 0.000 0.000 0.202 118 E C 2.269 178.857 176.600 -0.019 0.000 1.021 118 E CA 2.407 58.817 56.400 0.018 0.000 0.825 118 E CB 0.021 29.743 29.700 0.037 0.000 0.756 118 E HN 0.260 nan 8.360 nan 0.000 0.454 119 V N 1.136 121.020 119.914 -0.050 0.000 2.392 119 V HA -0.255 3.865 4.120 0.000 0.000 0.249 119 V C 2.473 178.457 176.094 -0.184 0.000 1.059 119 V CA 1.616 63.865 62.300 -0.085 0.000 1.051 119 V CB -0.589 31.158 31.823 -0.127 0.000 0.658 119 V HN 0.346 nan 8.190 nan 0.000 0.455 120 L N 0.488 121.560 121.223 -0.251 0.000 2.027 120 L HA -0.123 4.217 4.340 0.000 0.000 0.206 120 L C 2.657 179.420 176.870 -0.179 0.000 1.074 120 L CA 1.852 56.524 54.840 -0.280 0.000 0.745 120 L CB -0.649 41.250 42.059 -0.266 0.000 0.898 120 L HN 0.215 nan 8.230 nan 0.000 0.433 121 R N -1.006 119.436 120.500 -0.097 0.000 2.096 121 R HA -0.196 4.144 4.340 0.000 0.000 0.235 121 R C 2.244 178.506 176.300 -0.064 0.000 1.127 121 R CA 1.412 57.477 56.100 -0.057 0.000 0.968 121 R CB -0.514 29.775 30.300 -0.017 0.000 0.861 121 R HN 0.408 nan 8.270 nan 0.000 0.440 122 Q N 1.101 120.865 119.800 -0.059 0.000 2.079 122 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 122 Q C 2.017 177.972 176.000 -0.075 0.000 0.974 122 Q CA 1.918 57.713 55.803 -0.012 0.000 0.840 122 Q CB -0.194 28.578 28.738 0.056 0.000 0.898 122 Q HN 0.345 nan 8.270 nan 0.000 0.430 123 A N 0.061 122.702 122.820 -0.297 0.000 1.969 123 A HA -0.090 4.230 4.320 0.000 0.000 0.218 123 A C 2.057 179.428 177.584 -0.356 0.000 1.169 123 A CA 1.279 52.907 52.037 -0.682 0.000 0.635 123 A CB -0.645 17.748 19.000 -1.011 0.000 0.810 123 A HN 0.486 nan 8.150 nan 0.000 0.445 124 I N -1.324 119.113 120.570 -0.221 0.000 2.394 124 I HA -0.206 3.964 4.170 0.000 0.000 0.251 124 I C 2.771 178.841 176.117 -0.078 0.000 1.136 124 I CA 0.980 62.201 61.300 -0.132 0.000 1.425 124 I CB -0.309 37.639 38.000 -0.087 0.000 1.079 124 I HN 0.309 nan 8.210 nan 0.000 0.425 125 R N 0.797 121.263 120.500 -0.058 0.000 2.055 125 R HA -0.130 4.210 4.340 0.000 0.000 0.228 125 R C 1.947 178.249 176.300 0.003 0.000 1.143 125 R CA 1.565 57.655 56.100 -0.017 0.000 0.945 125 R CB -0.215 30.084 30.300 -0.001 0.000 0.841 125 R HN 0.290 nan 8.270 nan 0.000 0.429 126 D N 0.771 121.188 120.400 0.027 0.000 2.190 126 D HA -0.131 4.509 4.640 0.000 0.000 0.200 126 D C 1.403 177.731 176.300 0.046 0.000 0.992 126 D CA 1.389 55.430 54.000 0.067 0.000 0.854 126 D CB -0.126 40.776 40.800 0.170 0.000 0.936 126 D HN 0.362 nan 8.370 nan 0.000 0.462 127 I N -2.390 118.188 120.570 0.014 0.000 3.944 127 I HA 0.328 4.498 4.170 0.000 0.000 0.259 127 I C -0.537 175.576 176.117 -0.007 0.000 1.337 127 I CA -0.927 60.377 61.300 0.008 0.000 1.104 127 I CB 0.984 38.984 38.000 0.001 0.000 1.465 127 I HN -0.400 nan 8.210 nan 0.000 0.564 128 N N 1.098 119.795 118.700 -0.005 0.000 2.635 128 N HA 0.455 5.195 4.740 0.000 0.000 0.307 128 N C -0.478 175.020 175.510 -0.020 0.000 1.433 128 N CA -0.343 52.701 53.050 -0.010 0.000 0.973 128 N CB 1.020 39.505 38.487 -0.004 0.000 1.304 128 N HN 0.728 nan 8.380 nan 0.000 0.507 129 A N 0.890 123.688 122.820 -0.035 0.000 2.540 129 A HA -0.098 4.222 4.320 0.000 0.000 0.268 129 A C 1.077 178.647 177.584 -0.024 0.000 1.061 129 A CA 0.594 52.605 52.037 -0.042 0.000 0.821 129 A CB 0.186 19.146 19.000 -0.067 0.000 0.970 129 A HN 0.213 nan 8.150 nan 0.000 0.524 130 K N 1.658 122.044 120.400 -0.024 0.000 2.399 130 K HA 0.141 4.461 4.320 0.000 0.000 0.196 130 K C 0.412 177.012 176.600 0.001 0.000 1.103 130 K CA 0.734 57.011 56.287 -0.017 0.000 0.986 130 K CB 0.555 33.033 32.500 -0.036 0.000 0.952 130 K HN 0.771 nan 8.250 nan 0.000 0.541 131 R N 0.561 121.058 120.500 -0.005 0.000 2.621 131 R HA 0.576 4.916 4.340 0.000 0.000 0.292 131 R C -0.961 175.406 176.300 0.112 0.000 0.969 131 R CA -0.637 55.498 56.100 0.058 0.000 0.887 131 R CB 2.486 32.683 30.300 -0.170 0.000 1.180 131 R HN -0.259 nan 8.270 nan 0.000 0.450 132 V N 2.333 122.373 119.914 0.211 0.000 2.925 132 V HA 0.534 4.654 4.120 0.000 0.000 0.311 132 V C -0.827 175.399 176.094 0.219 0.000 1.104 132 V CA -0.840 61.558 62.300 0.163 0.000 0.954 132 V CB 2.628 34.520 31.823 0.115 0.000 1.022 132 V HN 0.440 nan 8.190 nan 0.000 0.427 133 V N 3.487 123.480 119.914 0.132 0.000 2.569 133 V HA 0.456 4.576 4.120 0.000 0.000 0.301 133 V C -0.740 175.277 176.094 -0.129 0.000 1.044 133 V CA -0.534 61.798 62.300 0.053 0.000 0.874 133 V CB 2.209 34.067 31.823 0.058 0.000 1.002 133 V HN 0.614 nan 8.190 nan 0.000 0.424 134 V N 3.658 123.545 119.914 -0.044 0.000 2.313 134 V HA 0.531 4.651 4.120 0.000 0.000 0.278 134 V C -0.692 175.297 176.094 -0.176 0.000 1.017 134 V CA -0.309 61.909 62.300 -0.138 0.000 0.823 134 V CB 1.487 33.185 31.823 -0.209 0.000 1.010 134 V HN 0.912 nan 8.190 nan 0.000 0.443 135 D N 3.630 123.879 120.400 -0.252 0.000 2.473 135 D HA 0.434 5.074 4.640 0.000 0.000 0.253 135 D C -0.440 175.818 176.300 -0.070 0.000 1.233 135 D CA -0.075 53.830 54.000 -0.157 0.000 0.908 135 D CB 2.015 42.702 40.800 -0.188 0.000 1.170 135 D HN 0.563 nan 8.370 nan 0.000 0.558 136 S N 2.603 118.268 115.700 -0.059 0.000 2.503 136 S HA 0.295 4.765 4.470 0.000 0.000 0.301 136 S C 0.996 175.481 174.600 -0.193 0.000 1.087 136 S CA -0.687 57.453 58.200 -0.100 0.000 1.042 136 S CB 1.796 64.958 63.200 -0.063 0.000 1.043 136 S HN 0.211 nan 8.310 nan 0.000 0.489 137 V N 4.237 124.006 119.914 -0.242 0.000 2.688 137 V HA -0.120 4.000 4.120 0.000 0.000 0.256 137 V C 2.173 177.918 176.094 -0.582 0.000 1.084 137 V CA 2.814 64.878 62.300 -0.392 0.000 1.103 137 V CB -1.246 30.342 31.823 -0.392 0.000 0.688 137 V HN 1.096 nan 8.190 nan 0.000 0.480 138 T N -0.373 113.914 114.554 -0.445 0.000 2.759 138 T HA -0.208 4.142 4.350 0.000 0.000 0.269 138 T C 1.793 176.109 174.700 -0.641 0.000 1.042 138 T CA 2.128 63.873 62.100 -0.592 0.000 1.140 138 T CB -0.478 68.261 68.868 -0.215 0.000 0.864 138 T HN 0.609 nan 8.240 nan 0.000 0.455 139 T N 2.279 116.600 114.554 -0.387 0.000 2.849 139 T HA 0.040 4.390 4.350 0.000 0.000 0.270 139 T C 1.885 176.395 174.700 -0.315 0.000 1.066 139 T CA 0.666 62.609 62.100 -0.262 0.000 1.130 139 T CB -0.392 68.393 68.868 -0.138 0.000 0.864 139 T HN 0.296 nan 8.240 nan 0.000 0.481 140 L N 0.241 121.178 121.223 -0.477 0.000 2.131 140 L HA -0.107 4.233 4.340 0.000 0.000 0.210 140 L C 1.884 178.616 176.870 -0.231 0.000 1.092 140 L CA 1.481 56.089 54.840 -0.388 0.000 0.759 140 L CB -0.223 41.559 42.059 -0.460 0.000 0.903 140 L HN 0.568 nan 8.230 nan 0.000 0.435 141 Y N -5.336 114.899 120.300 -0.108 0.000 2.610 141 Y HA 0.261 4.811 4.550 0.000 0.000 0.254 141 Y C 1.512 177.380 175.900 -0.052 0.000 1.110 141 Y CA -1.092 56.961 58.100 -0.078 0.000 1.238 141 Y CB -0.830 37.582 38.460 -0.079 0.000 1.322 141 Y HN -0.150 nan 8.280 nan 0.000 0.547 142 I N 2.127 122.678 120.570 -0.033 0.000 2.300 142 I HA -0.305 3.865 4.170 0.000 0.000 0.252 142 I C 1.199 177.346 176.117 0.051 0.000 1.119 142 I CA 1.890 63.208 61.300 0.030 0.000 1.384 142 I CB -0.195 37.771 38.000 -0.057 0.000 1.062 142 I HN 0.343 nan 8.210 nan 0.000 0.426 143 N N 0.933 119.651 118.700 0.030 0.000 2.299 143 N HA 0.043 4.783 4.740 0.000 0.000 0.187 143 N C -0.018 175.512 175.510 0.034 0.000 1.099 143 N CA 0.379 53.443 53.050 0.024 0.000 0.867 143 N CB 0.112 38.603 38.487 0.006 0.000 0.974 143 N HN 0.592 nan 8.380 nan 0.000 0.477 144 K N 0.060 120.496 120.400 0.060 0.000 3.029 144 K HA 0.326 4.646 4.320 0.000 0.000 0.169 144 K C -2.331 174.305 176.600 0.061 0.000 1.090 144 K CA -1.080 55.236 56.287 0.048 0.000 0.883 144 K CB 1.530 34.053 32.500 0.038 0.000 1.080 144 K HN -0.232 nan 8.250 nan 0.000 0.613 145 P HA -0.257 nan 4.420 nan 0.000 0.218 145 P C 1.142 178.405 177.300 -0.060 0.000 1.146 145 P CA 1.576 64.683 63.100 0.011 0.000 0.813 145 P CB 0.306 32.016 31.700 0.016 0.000 0.778 146 A N -0.800 121.998 122.820 -0.037 0.000 2.119 146 A HA -0.034 4.286 4.320 0.000 0.000 0.217 146 A C 2.085 179.629 177.584 -0.066 0.000 1.153 146 A CA 1.127 53.135 52.037 -0.048 0.000 0.692 146 A CB -0.915 18.069 19.000 -0.027 0.000 0.799 146 A HN 0.051 nan 8.150 nan 0.000 0.458 147 M N -0.912 118.652 119.600 -0.061 0.000 2.541 147 M HA 0.167 4.647 4.480 0.000 0.000 0.252 147 M C 2.276 178.492 176.300 -0.141 0.000 1.125 147 M CA 0.801 56.065 55.300 -0.061 0.000 1.091 147 M CB -1.282 31.314 32.600 -0.008 0.000 1.420 147 M HN 0.447 nan 8.290 nan 0.000 0.486 148 A N 1.199 123.828 122.820 -0.319 0.000 1.873 148 A HA -0.244 4.076 4.320 0.000 0.000 0.218 148 A C 2.377 179.720 177.584 -0.401 0.000 1.193 148 A CA 2.285 53.863 52.037 -0.765 0.000 0.629 148 A CB -0.794 17.506 19.000 -1.166 0.000 0.826 148 A HN 0.482 nan 8.150 nan 0.000 0.447 149 R N 0.136 120.493 120.500 -0.238 0.000 2.097 149 R HA -0.200 4.140 4.340 0.000 0.000 0.236 149 R C 2.565 178.824 176.300 -0.069 0.000 1.135 149 R CA 2.648 58.677 56.100 -0.120 0.000 0.934 149 R CB -0.444 29.812 30.300 -0.073 0.000 0.846 149 R HN 0.673 nan 8.270 nan 0.000 0.431 150 S N 0.159 115.824 115.700 -0.059 0.000 2.382 150 S HA -0.132 4.338 4.470 0.000 0.000 0.228 150 S C 2.138 176.730 174.600 -0.015 0.000 1.027 150 S CA 1.340 59.524 58.200 -0.027 0.000 0.991 150 S CB -0.542 62.645 63.200 -0.022 0.000 0.823 150 S HN 0.408 nan 8.310 nan 0.000 0.469 151 I N 1.340 121.891 120.570 -0.031 0.000 2.179 151 I HA -0.154 4.016 4.170 0.000 0.000 0.242 151 I C 2.421 178.551 176.117 0.021 0.000 1.088 151 I CA 1.157 62.449 61.300 -0.014 0.000 1.357 151 I CB -0.402 37.604 38.000 0.011 0.000 1.051 151 I HN 0.281 nan 8.210 nan 0.000 0.409 152 I N 0.685 121.275 120.570 0.033 0.000 2.163 152 I HA -0.282 3.888 4.170 0.000 0.000 0.243 152 I C 2.533 178.741 176.117 0.152 0.000 1.085 152 I CA 1.904 63.289 61.300 0.142 0.000 1.347 152 I CB -0.936 37.125 38.000 0.101 0.000 1.044 152 I HN 0.261 nan 8.210 nan 0.000 0.408 153 L N -0.287 120.979 121.223 0.071 0.000 2.141 153 L HA -0.202 4.138 4.340 0.000 0.000 0.209 153 L C 2.597 179.507 176.870 0.066 0.000 1.094 153 L CA 1.040 55.915 54.840 0.058 0.000 0.763 153 L CB -0.548 41.527 42.059 0.027 0.000 0.908 153 L HN 0.303 nan 8.230 nan 0.000 0.437 154 Q N 0.013 119.849 119.800 0.060 0.000 2.079 154 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 154 Q C 2.373 178.431 176.000 0.096 0.000 0.974 154 Q CA 1.293 57.133 55.803 0.061 0.000 0.840 154 Q CB -0.087 28.677 28.738 0.043 0.000 0.898 154 Q HN 0.499 nan 8.270 nan 0.000 0.430 155 L N 0.615 121.918 121.223 0.133 0.000 2.093 155 L HA -0.177 4.163 4.340 0.000 0.000 0.208 155 L C 2.516 179.531 176.870 0.243 0.000 1.085 155 L CA 1.038 56.004 54.840 0.208 0.000 0.755 155 L CB -0.431 41.765 42.059 0.229 0.000 0.904 155 L HN 0.184 nan 8.230 nan 0.000 0.435 156 K N 0.714 121.241 120.400 0.212 0.000 2.009 156 K HA -0.263 4.057 4.320 0.000 0.000 0.210 156 K C 2.372 179.009 176.600 0.061 0.000 1.049 156 K CA 1.651 57.998 56.287 0.100 0.000 0.929 156 K CB -0.127 32.399 32.500 0.043 0.000 0.714 156 K HN 0.094 nan 8.250 nan 0.000 0.440 157 R N 0.500 121.035 120.500 0.058 0.000 2.094 157 R HA -0.158 4.182 4.340 0.000 0.000 0.239 157 R C 2.170 178.497 176.300 0.045 0.000 1.137 157 R CA 1.917 58.041 56.100 0.040 0.000 0.943 157 R CB -0.460 29.862 30.300 0.037 0.000 0.850 157 R HN 0.128 nan 8.270 nan 0.000 0.433 158 V N 1.667 121.621 119.914 0.065 0.000 2.220 158 V HA -0.331 3.789 4.120 0.000 0.000 0.250 158 V C 2.490 178.616 176.094 0.054 0.000 1.056 158 V CA 2.270 64.607 62.300 0.063 0.000 1.016 158 V CB -0.536 31.340 31.823 0.087 0.000 0.639 158 V HN 0.367 nan 8.190 nan 0.000 0.446 159 L N -0.136 121.131 121.223 0.074 0.000 2.046 159 L HA -0.171 4.169 4.340 0.000 0.000 0.208 159 L C 2.708 179.595 176.870 0.028 0.000 1.077 159 L CA 1.688 56.563 54.840 0.058 0.000 0.747 159 L CB -0.885 41.227 42.059 0.087 0.000 0.896 159 L HN 0.385 nan 8.230 nan 0.000 0.432 160 A N 0.406 123.237 122.820 0.019 0.000 1.933 160 A HA -0.105 4.215 4.320 0.000 0.000 0.218 160 A C 2.387 179.976 177.584 0.008 0.000 1.175 160 A CA 1.597 53.636 52.037 0.004 0.000 0.628 160 A CB -1.251 17.746 19.000 -0.004 0.000 0.814 160 A HN 0.446 nan 8.150 nan 0.000 0.444 161 G N -0.760 108.049 108.800 0.014 0.000 2.498 161 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 161 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 161 G C 1.346 176.252 174.900 0.009 0.000 1.119 161 G CA 1.753 46.860 45.100 0.012 0.000 0.766 161 G HN 0.788 nan 8.290 nan 0.000 0.552 162 T N -3.787 110.773 114.554 0.010 0.000 3.129 162 T HA 0.435 4.785 4.350 0.000 0.000 0.267 162 T C 1.649 176.351 174.700 0.003 0.000 1.018 162 T CA 0.762 62.865 62.100 0.004 0.000 0.903 162 T CB 0.368 69.237 68.868 0.001 0.000 1.067 162 T HN 1.188 nan 8.240 nan 0.000 0.549 163 G N 0.636 109.438 108.800 0.004 0.000 2.155 163 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 163 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 163 G C 0.288 175.192 174.900 0.007 0.000 0.983 163 G CA -0.116 44.985 45.100 0.003 0.000 0.676 163 G HN 0.731 nan 8.290 nan 0.000 0.528 164 C N 0.948 120.255 119.300 0.012 0.000 2.536 164 C HA 0.671 5.131 4.460 0.000 0.000 0.396 164 C C 0.985 175.994 174.990 0.032 0.000 1.279 164 C CA 0.155 59.188 59.018 0.024 0.000 2.148 164 C CB 0.830 28.588 27.740 0.030 0.000 2.584 164 C HN 0.489 nan 8.230 nan 0.000 0.579 165 T N 3.188 117.781 114.554 0.065 0.000 2.779 165 T HA 0.558 4.908 4.350 0.000 0.000 0.280 165 T C -0.331 174.446 174.700 0.128 0.000 0.987 165 T CA -0.195 61.951 62.100 0.077 0.000 0.966 165 T CB 1.106 70.048 68.868 0.123 0.000 0.933 165 T HN 0.777 nan 8.240 nan 0.000 0.442 166 S N 2.401 118.098 115.700 -0.005 0.000 2.632 166 S HA 0.721 5.191 4.470 0.000 0.000 0.289 166 S C -0.777 173.711 174.600 -0.187 0.000 1.115 166 S CA -0.889 57.301 58.200 -0.016 0.000 0.889 166 S CB 1.448 64.642 63.200 -0.010 0.000 1.116 166 S HN 0.586 nan 8.310 nan 0.000 0.486 167 I N 2.176 122.686 120.570 -0.100 0.000 2.418 167 I HA 0.367 4.537 4.170 0.000 0.000 0.287 167 I C -1.370 174.861 176.117 0.190 0.000 1.008 167 I CA -0.496 60.733 61.300 -0.118 0.000 1.104 167 I CB 1.096 38.968 38.000 -0.212 0.000 1.264 167 I HN 0.447 nan 8.210 nan 0.000 0.438 168 F N 6.089 125.984 119.950 -0.091 0.000 2.404 168 F HA 0.291 4.818 4.527 0.000 0.000 0.358 168 F C 0.394 176.149 175.800 -0.076 0.000 1.120 168 F CA -0.969 56.991 58.000 -0.066 0.000 1.144 168 F CB 1.150 40.128 39.000 -0.037 0.000 1.133 168 F HN -0.003 nan 8.300 nan 0.000 0.495 169 V N 3.270 123.237 119.914 0.087 0.000 2.455 169 V HA 0.190 4.310 4.120 0.000 0.000 0.273 169 V C 0.339 176.444 176.094 0.019 0.000 1.045 169 V CA -0.162 62.153 62.300 0.024 0.000 0.976 169 V CB 1.191 33.016 31.823 0.003 0.000 0.993 169 V HN 0.756 nan 8.190 nan 0.000 0.475 170 S N 5.081 120.799 115.700 0.029 0.000 2.474 170 S HA 0.427 4.897 4.470 0.000 0.000 0.321 170 S C -0.411 174.206 174.600 0.028 0.000 1.080 170 S CA -0.778 57.445 58.200 0.038 0.000 1.106 170 S CB 0.778 64.027 63.200 0.081 0.000 0.984 170 S HN 0.788 nan 8.310 nan 0.000 0.464 171 Q N 3.102 122.909 119.800 0.011 0.000 2.294 171 Q HA 0.487 4.827 4.340 0.000 0.000 0.257 171 Q C -0.171 175.840 176.000 0.017 0.000 0.955 171 Q CA -0.699 55.113 55.803 0.014 0.000 0.936 171 Q CB 1.358 30.097 28.738 0.001 0.000 1.188 171 Q HN 0.600 nan 8.270 nan 0.000 0.420 172 V N -0.615 119.310 119.914 0.019 0.000 2.864 172 V HA 0.597 4.717 4.120 0.000 0.000 0.314 172 V C -0.055 176.041 176.094 0.003 0.000 1.073 172 V CA -0.982 61.321 62.300 0.006 0.000 0.956 172 V CB 2.034 33.852 31.823 -0.008 0.000 1.023 172 V HN 0.657 nan 8.190 nan 0.000 0.435 173 S N 1.651 117.348 115.700 -0.005 0.000 2.585 173 S HA 0.340 4.810 4.470 0.000 0.000 0.273 173 S C 0.126 174.724 174.600 -0.004 0.000 1.339 173 S CA -0.134 58.065 58.200 -0.002 0.000 1.028 173 S CB 1.438 64.634 63.200 -0.006 0.000 0.906 173 S HN 1.268 nan 8.310 nan 0.000 0.528 174 V N 3.311 123.227 119.914 0.004 0.000 2.617 174 V HA 0.397 4.517 4.120 0.000 0.000 0.304 174 V C 1.317 177.408 176.094 -0.006 0.000 1.040 174 V CA 1.846 64.148 62.300 0.005 0.000 1.149 174 V CB -0.056 31.774 31.823 0.010 0.000 0.914 174 V HN 1.255 nan 8.190 nan 0.000 0.487 175 G N 4.278 113.072 108.800 -0.009 0.000 2.268 175 G HA2 -0.250 3.710 3.960 0.000 0.000 0.240 175 G HA3 -0.250 3.710 3.960 0.000 0.000 0.240 175 G C 0.188 175.064 174.900 -0.039 0.000 1.010 175 G CA 0.389 45.478 45.100 -0.018 0.000 0.618 175 G HN 1.244 nan 8.290 nan 0.000 0.516 176 E N 1.453 121.624 120.200 -0.047 0.000 2.344 176 E HA 0.482 4.832 4.350 0.000 0.000 0.270 176 E C 1.769 178.294 176.600 -0.126 0.000 1.021 176 E CA 0.168 56.520 56.400 -0.080 0.000 0.887 176 E CB 0.346 30.003 29.700 -0.071 0.000 0.997 176 E HN 0.610 nan 8.360 nan 0.000 0.429 177 R N 2.883 123.275 120.500 -0.181 0.000 2.161 177 R HA 0.226 4.566 4.340 0.000 0.000 0.213 177 R C 1.115 177.112 176.300 -0.506 0.000 1.055 177 R CA 0.575 56.520 56.100 -0.258 0.000 0.996 177 R CB -0.030 30.131 30.300 -0.231 0.000 0.901 177 R HN 0.383 nan 8.270 nan 0.000 0.456 178 G N -0.030 108.446 108.800 -0.540 0.000 2.641 178 G HA2 0.378 4.338 3.960 0.000 0.000 0.239 178 G HA3 0.378 4.338 3.960 0.000 0.000 0.239 178 G C -0.381 174.024 174.900 -0.825 0.000 1.402 178 G CA -0.704 43.840 45.100 -0.927 0.000 1.046 178 G HN 0.153 nan 8.290 nan 0.000 0.565 179 F N -1.357 118.488 119.950 -0.175 0.000 2.834 179 F HA 0.420 4.947 4.527 0.000 0.000 0.332 179 F C 1.645 177.397 175.800 -0.081 0.000 1.056 179 F CA 0.168 58.079 58.000 -0.149 0.000 1.178 179 F CB 1.279 40.161 39.000 -0.196 0.000 1.037 179 F HN 0.685 nan 8.300 nan 0.000 0.580 180 G N -0.753 108.085 108.800 0.064 0.000 4.362 180 G HA2 0.379 4.339 3.960 0.000 0.000 0.220 180 G HA3 0.379 4.339 3.960 0.000 0.000 0.220 180 G C 0.495 175.415 174.900 0.033 0.000 0.795 180 G CA 0.272 45.417 45.100 0.075 0.000 0.920 180 G HN 0.771 nan 8.290 nan 0.000 0.715 181 G N -0.139 108.650 108.800 -0.018 0.000 2.757 181 G HA2 0.148 4.108 3.960 0.000 0.000 0.638 181 G HA3 0.148 4.108 3.960 0.000 0.000 0.638 181 G C -2.688 172.193 174.900 -0.031 0.000 1.344 181 G CA -0.214 44.865 45.100 -0.035 0.000 0.855 181 G HN 0.553 nan 8.290 nan 0.000 0.537 182 P HA 0.362 nan 4.420 nan 0.000 0.257 182 P C 1.095 178.399 177.300 0.007 0.000 1.189 182 P CA 2.173 65.304 63.100 0.052 0.000 0.780 182 P CB 0.319 32.036 31.700 0.028 0.000 0.772 183 G N 1.620 110.452 108.800 0.054 0.000 1.819 183 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 183 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 183 G C 0.904 175.788 174.900 -0.026 0.000 1.982 183 G CA -0.059 45.029 45.100 -0.020 0.000 1.468 183 G HN 0.229 nan 8.290 nan 0.000 0.474 184 V N 3.205 123.066 119.914 -0.089 0.000 2.233 184 V HA -0.353 3.767 4.120 0.000 0.000 0.256 184 V C 2.884 178.958 176.094 -0.033 0.000 1.069 184 V CA 3.723 66.005 62.300 -0.031 0.000 1.054 184 V CB -1.199 30.634 31.823 0.017 0.000 0.664 184 V HN 0.914 nan 8.190 nan 0.000 0.453 185 E N -0.646 119.499 120.200 -0.091 0.000 2.204 185 E HA -0.250 4.100 4.350 0.000 0.000 0.195 185 E C 1.930 178.366 176.600 -0.273 0.000 0.990 185 E CA 1.755 58.044 56.400 -0.185 0.000 0.821 185 E CB -0.448 29.171 29.700 -0.135 0.000 0.750 185 E HN 0.792 nan 8.360 nan 0.000 0.477 186 H N 0.158 119.225 119.070 -0.005 0.000 2.497 186 H HA 0.133 4.689 4.556 0.000 0.000 0.282 186 H C 2.203 177.516 175.328 -0.024 0.000 1.003 186 H CA 1.060 57.100 56.048 -0.013 0.000 1.307 186 H CB 0.261 30.017 29.762 -0.010 0.000 1.437 186 H HN 0.386 nan 8.280 nan 0.000 0.544 187 G N 1.552 110.393 108.800 0.067 0.000 2.551 187 G HA2 0.013 3.973 3.960 0.000 0.000 0.216 187 G HA3 0.013 3.973 3.960 0.000 0.000 0.216 187 G C 0.920 175.813 174.900 -0.011 0.000 1.137 187 G CA 0.590 45.709 45.100 0.032 0.000 0.798 187 G HN 0.230 nan 8.290 nan 0.000 0.536 188 V N -2.405 117.482 119.914 -0.045 0.000 2.904 188 V HA 0.387 4.507 4.120 0.000 0.000 0.305 188 V C 0.626 176.654 176.094 -0.110 0.000 1.067 188 V CA -0.523 61.711 62.300 -0.110 0.000 1.044 188 V CB 1.534 33.271 31.823 -0.145 0.000 1.050 188 V HN 0.036 nan 8.190 nan 0.000 0.475 189 D N 2.003 122.320 120.400 -0.139 0.000 2.213 189 D HA 0.185 4.825 4.640 0.000 0.000 0.205 189 D C 0.796 177.023 176.300 -0.122 0.000 0.961 189 D CA 1.669 55.604 54.000 -0.109 0.000 0.853 189 D CB 0.547 41.282 40.800 -0.108 0.000 0.967 189 D HN 0.867 nan 8.370 nan 0.000 0.496 190 G N 0.011 108.711 108.800 -0.167 0.000 2.619 190 G HA2 0.647 4.607 3.960 0.000 0.000 0.296 190 G HA3 0.647 4.607 3.960 0.000 0.000 0.296 190 G C -1.216 173.549 174.900 -0.224 0.000 1.334 190 G CA -0.525 44.462 45.100 -0.189 0.000 0.934 190 G HN -0.005 nan 8.290 nan 0.000 0.476 191 I N 0.997 121.417 120.570 -0.249 0.000 2.500 191 I HA 0.371 4.541 4.170 0.000 0.000 0.286 191 I C -0.968 175.007 176.117 -0.235 0.000 1.063 191 I CA -0.451 60.667 61.300 -0.302 0.000 1.062 191 I CB 2.197 39.893 38.000 -0.506 0.000 1.223 191 I HN 0.187 nan 8.210 nan 0.000 0.435 192 I N 5.788 126.229 120.570 -0.216 0.000 2.418 192 I HA 0.433 4.603 4.170 0.000 0.000 0.287 192 I C -0.169 175.884 176.117 -0.105 0.000 1.008 192 I CA -0.740 60.457 61.300 -0.171 0.000 1.104 192 I CB 1.646 39.482 38.000 -0.273 0.000 1.264 192 I HN 0.396 nan 8.210 nan 0.000 0.438 193 R N 6.780 127.322 120.500 0.069 0.000 2.265 193 R HA 0.556 4.896 4.340 0.000 0.000 0.319 193 R C -1.080 175.289 176.300 0.115 0.000 1.006 193 R CA -0.683 55.516 56.100 0.165 0.000 0.880 193 R CB 1.298 31.870 30.300 0.454 0.000 1.077 193 R HN 0.580 nan 8.270 nan 0.000 0.454 194 L N 4.158 125.429 121.223 0.080 0.000 2.265 194 L HA 0.384 4.724 4.340 0.000 0.000 0.289 194 L C 0.036 177.029 176.870 0.204 0.000 1.033 194 L CA -0.454 54.480 54.840 0.158 0.000 0.814 194 L CB 1.490 43.600 42.059 0.085 0.000 1.203 194 L HN 0.353 nan 8.230 nan 0.000 0.423 195 D N 3.224 123.770 120.400 0.243 0.000 2.350 195 D HA 0.579 5.219 4.640 0.000 0.000 0.238 195 D C -1.036 175.325 176.300 0.101 0.000 0.989 195 D CA -0.422 53.673 54.000 0.159 0.000 0.921 195 D CB 3.375 44.265 40.800 0.150 0.000 1.297 195 D HN 0.117 nan 8.370 nan 0.000 0.490 196 L N 1.965 123.225 121.223 0.061 0.000 2.518 196 L HA 0.323 4.663 4.340 0.000 0.000 0.262 196 L C -1.686 175.194 176.870 0.017 0.000 0.982 196 L CA -0.318 54.533 54.840 0.018 0.000 0.873 196 L CB 1.274 43.351 42.059 0.029 0.000 1.198 196 L HN 0.169 nan 8.230 nan 0.000 0.427 197 D N 3.354 123.757 120.400 0.005 0.000 2.481 197 D HA 0.235 4.875 4.640 0.000 0.000 0.244 197 D C -0.956 175.343 176.300 -0.002 0.000 1.057 197 D CA -0.382 53.623 54.000 0.008 0.000 0.848 197 D CB 2.654 43.465 40.800 0.018 0.000 1.388 197 D HN 0.492 nan 8.370 nan 0.000 0.475 198 E N 1.902 122.103 120.200 0.001 0.000 2.129 198 E HA 0.293 4.643 4.350 0.000 0.000 0.283 198 E C -0.747 175.851 176.600 -0.003 0.000 1.080 198 E CA -0.142 56.257 56.400 -0.003 0.000 0.867 198 E CB 0.381 30.081 29.700 -0.000 0.000 1.056 198 E HN 0.336 nan 8.360 nan 0.000 0.404 199 I N 4.348 124.914 120.570 -0.006 0.000 2.439 199 I HA 0.147 4.317 4.170 0.000 0.000 0.285 199 I C -0.808 175.304 176.117 -0.008 0.000 1.021 199 I CA -0.714 60.583 61.300 -0.006 0.000 1.091 199 I CB 1.639 39.634 38.000 -0.007 0.000 1.242 199 I HN 0.592 nan 8.210 nan 0.000 0.439 200 D N 5.373 125.770 120.400 -0.006 0.000 2.828 200 D HA -0.144 4.496 4.640 0.000 0.000 0.241 200 D C 1.115 177.411 176.300 -0.007 0.000 1.142 200 D CA 1.650 55.646 54.000 -0.006 0.000 0.755 200 D CB -0.621 40.174 40.800 -0.008 0.000 1.014 200 D HN 1.102 nan 8.370 nan 0.000 0.420 201 G N 0.307 109.104 108.800 -0.005 0.000 2.200 201 G HA2 -0.369 3.591 3.960 0.000 0.000 0.267 201 G HA3 -0.369 3.591 3.960 0.000 0.000 0.267 201 G C 0.211 175.107 174.900 -0.007 0.000 0.993 201 G CA 0.933 46.030 45.100 -0.005 0.000 0.701 201 G HN 0.708 nan 8.290 nan 0.000 0.524 202 E N -0.567 119.628 120.200 -0.009 0.000 2.272 202 E HA 0.564 4.914 4.350 0.000 0.000 0.269 202 E C -0.074 176.517 176.600 -0.016 0.000 0.877 202 E CA -1.091 55.301 56.400 -0.013 0.000 0.755 202 E CB 0.969 30.659 29.700 -0.017 0.000 1.192 202 E HN 0.166 nan 8.360 nan 0.000 0.422 203 L N 4.176 125.388 121.223 -0.018 0.000 2.313 203 L HA 0.364 4.704 4.340 0.000 0.000 0.282 203 L C 0.017 176.861 176.870 -0.043 0.000 1.092 203 L CA -0.107 54.719 54.840 -0.023 0.000 0.831 203 L CB 0.568 42.617 42.059 -0.017 0.000 1.159 203 L HN 0.367 nan 8.230 nan 0.000 0.442 204 K N 4.480 124.849 120.400 -0.051 0.000 2.221 204 K HA 0.534 4.854 4.320 0.000 0.000 0.258 204 K C -0.749 175.776 176.600 -0.126 0.000 0.944 204 K CA -0.855 55.382 56.287 -0.082 0.000 0.823 204 K CB 2.212 34.678 32.500 -0.057 0.000 1.113 204 K HN 0.487 nan 8.250 nan 0.000 0.431 205 R N 1.143 121.491 120.500 -0.254 0.000 2.349 205 R HA 0.339 4.679 4.340 0.000 0.000 0.299 205 R C -0.329 175.730 176.300 -0.401 0.000 1.027 205 R CA -0.458 55.350 56.100 -0.487 0.000 0.958 205 R CB 1.369 31.017 30.300 -1.086 0.000 1.047 205 R HN 0.793 nan 8.270 nan 0.000 0.468 206 S N 2.436 118.081 115.700 -0.091 0.000 2.550 206 S HA 0.526 4.996 4.470 0.000 0.000 0.270 206 S C -1.112 173.772 174.600 0.473 0.000 1.145 206 S CA -1.048 57.291 58.200 0.232 0.000 0.852 206 S CB 1.578 64.850 63.200 0.121 0.000 1.119 206 S HN 0.554 nan 8.310 nan 0.000 0.465 207 L N 2.435 123.933 121.223 0.459 0.000 2.341 207 L HA 0.902 5.242 4.340 0.000 0.000 0.267 207 L C -1.499 175.464 176.870 0.155 0.000 1.009 207 L CA -1.110 53.895 54.840 0.275 0.000 0.819 207 L CB 1.676 43.834 42.059 0.166 0.000 1.323 207 L HN 0.962 nan 8.230 nan 0.000 0.425 208 I N 3.143 123.757 120.570 0.074 0.000 2.743 208 I HA 0.325 4.495 4.170 0.000 0.000 0.292 208 I C -1.453 174.603 176.117 -0.103 0.000 1.343 208 I CA -0.633 60.636 61.300 -0.052 0.000 1.038 208 I CB 2.296 40.197 38.000 -0.165 0.000 1.311 208 I HN 0.324 nan 8.210 nan 0.000 0.426 209 V N 7.727 127.538 119.914 -0.172 0.000 2.353 209 V HA 0.112 4.232 4.120 0.000 0.000 0.264 209 V C -0.043 175.874 176.094 -0.296 0.000 1.049 209 V CA 0.087 62.236 62.300 -0.253 0.000 0.896 209 V CB 0.784 32.375 31.823 -0.387 0.000 1.025 209 V HN 0.881 nan 8.190 nan 0.000 0.475 210 W N 3.436 124.603 121.300 -0.222 0.000 2.523 210 W HA 0.199 4.859 4.660 0.000 0.000 0.278 210 W C 1.137 177.557 176.519 -0.166 0.000 1.236 210 W CA 0.306 57.554 57.345 -0.162 0.000 1.306 210 W CB 0.533 29.821 29.460 -0.287 0.000 1.101 210 W HN 0.365 nan 8.180 nan 0.000 0.577 211 K N 0.084 120.433 120.400 -0.085 0.000 2.557 211 K HA 0.417 4.737 4.320 0.000 0.000 0.261 211 K C -1.647 174.819 176.600 -0.223 0.000 0.932 211 K CA -0.728 55.505 56.287 -0.089 0.000 0.829 211 K CB 1.356 33.818 32.500 -0.064 0.000 1.358 211 K HN -0.251 nan 8.250 nan 0.000 0.430 212 M N 3.982 123.497 119.600 -0.142 0.000 2.450 212 M HA 0.291 4.771 4.480 0.000 0.000 0.194 212 M C -1.446 174.846 176.300 -0.012 0.000 1.021 212 M CA -0.082 55.136 55.300 -0.138 0.000 0.915 212 M CB 0.798 33.246 32.600 -0.253 0.000 2.919 212 M HN 0.555 nan 8.290 nan 0.000 0.374 213 R N 0.971 121.458 120.500 -0.022 0.000 2.638 213 R HA 0.417 4.757 4.340 0.000 0.000 0.268 213 R C 1.083 177.385 176.300 0.004 0.000 1.006 213 R CA 1.713 57.813 56.100 0.000 0.000 1.088 213 R CB 0.186 30.477 30.300 -0.015 0.000 0.950 213 R HN 1.032 nan 8.270 nan 0.000 0.419 214 G N 0.657 109.468 108.800 0.018 0.000 2.175 214 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 214 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 214 G C 0.171 175.092 174.900 0.034 0.000 0.982 214 G CA 0.368 45.479 45.100 0.018 0.000 0.641 214 G HN 0.781 nan 8.290 nan 0.000 0.527 215 T N -0.775 113.813 114.554 0.055 0.000 2.786 215 T HA 0.635 4.985 4.350 0.000 0.000 0.316 215 T C 0.180 174.938 174.700 0.096 0.000 1.503 215 T CA 1.026 63.171 62.100 0.075 0.000 1.019 215 T CB 1.032 69.946 68.868 0.077 0.000 1.415 215 T HN 1.473 nan 8.240 nan 0.000 0.496 216 S N 1.597 117.345 115.700 0.080 0.000 2.669 216 S HA 0.864 5.334 4.470 0.000 0.000 0.270 216 S C -0.411 174.084 174.600 -0.175 0.000 1.225 216 S CA -0.070 58.116 58.200 -0.023 0.000 0.991 216 S CB 0.560 63.838 63.200 0.130 0.000 0.987 216 S HN 1.267 nan 8.310 nan 0.000 0.552 217 H N -2.385 116.437 119.070 -0.413 0.000 2.950 217 H HA 0.605 5.161 4.556 0.000 0.000 0.307 217 H C -0.749 174.285 175.328 -0.489 0.000 1.403 217 H CA -0.635 54.931 56.048 -0.802 0.000 1.145 217 H CB 0.465 30.008 29.762 -0.365 0.000 1.844 217 H HN 0.660 nan 8.280 nan 0.000 0.515 218 S N 0.228 115.825 115.700 -0.171 0.000 2.549 218 S HA 0.095 4.565 4.470 0.000 0.000 0.286 218 S C 0.475 175.135 174.600 0.101 0.000 1.314 218 S CA -0.392 57.856 58.200 0.081 0.000 1.062 218 S CB -0.007 63.362 63.200 0.283 0.000 0.865 218 S HN 0.586 nan 8.310 nan 0.000 0.498 219 M N 4.156 123.759 119.600 0.005 0.000 2.404 219 M HA 0.258 4.738 4.480 0.000 0.000 0.271 219 M C 0.447 176.667 176.300 -0.132 0.000 1.128 219 M CA 0.292 55.548 55.300 -0.072 0.000 0.982 219 M CB -0.495 32.043 32.600 -0.103 0.000 1.445 219 M HN 0.511 nan 8.290 nan 0.000 0.495 220 R N 0.632 121.049 120.500 -0.137 0.000 2.758 220 R HA 0.517 4.857 4.340 0.000 0.000 0.265 220 R C 0.051 176.042 176.300 -0.514 0.000 1.016 220 R CA -0.786 55.134 56.100 -0.299 0.000 1.040 220 R CB 2.118 32.251 30.300 -0.279 0.000 1.152 220 R HN 0.105 nan 8.270 nan 0.000 0.503 221 R N 1.965 122.216 120.500 -0.414 0.000 2.216 221 R HA 0.136 4.476 4.340 0.000 0.000 0.332 221 R C -0.824 175.272 176.300 -0.340 0.000 1.056 221 R CA -0.243 55.685 56.100 -0.287 0.000 0.901 221 R CB 0.375 30.602 30.300 -0.121 0.000 1.039 221 R HN 0.556 nan 8.270 nan 0.000 0.456 222 H N 5.499 124.631 119.070 0.103 0.000 2.459 222 H HA 0.301 4.857 4.556 0.000 0.000 0.332 222 H C -2.154 173.315 175.328 0.235 0.000 1.094 222 H CA -2.230 53.912 56.048 0.157 0.000 1.224 222 H CB 1.663 31.524 29.762 0.166 0.000 1.449 222 H HN 0.533 nan 8.280 nan 0.000 0.484 223 P HA 0.159 nan 4.420 nan 0.000 0.274 223 P C -0.663 176.926 177.300 0.482 0.000 1.237 223 P CA -0.108 63.137 63.100 0.241 0.000 0.793 223 P CB 0.958 32.709 31.700 0.085 0.000 0.977 224 F N -1.520 118.596 119.950 0.276 0.000 2.713 224 F HA 0.628 5.155 4.527 0.000 0.000 0.311 224 F C -1.702 174.267 175.800 0.280 0.000 1.141 224 F CA -0.997 57.215 58.000 0.353 0.000 0.939 224 F CB 1.319 40.465 39.000 0.244 0.000 1.325 224 F HN 0.059 nan 8.300 nan 0.000 0.453 225 D N 1.781 122.514 120.400 0.555 0.000 2.527 225 D HA 0.553 5.193 4.640 0.000 0.000 0.233 225 D C -0.866 175.687 176.300 0.421 0.000 1.063 225 D CA -0.218 53.979 54.000 0.327 0.000 0.880 225 D CB 3.148 44.122 40.800 0.290 0.000 1.457 225 D HN 0.564 nan 8.370 nan 0.000 0.475 226 I N 1.210 121.957 120.570 0.296 0.000 2.354 226 I HA 0.237 4.407 4.170 0.000 0.000 0.292 226 I C 0.790 177.041 176.117 0.223 0.000 0.989 226 I CA -0.302 61.171 61.300 0.288 0.000 1.188 226 I CB 1.730 39.898 38.000 0.281 0.000 1.342 226 I HN 0.351 nan 8.210 nan 0.000 0.457 227 T N -0.024 114.662 114.554 0.220 0.000 2.807 227 T HA 0.222 4.572 4.350 0.000 0.000 0.277 227 T C 0.692 175.537 174.700 0.241 0.000 1.006 227 T CA -0.647 61.563 62.100 0.182 0.000 1.006 227 T CB 1.565 70.516 68.868 0.139 0.000 1.274 227 T HN 0.660 nan 8.240 nan 0.000 0.569 228 D N -0.730 119.737 120.400 0.111 0.000 2.371 228 D HA -0.040 4.600 4.640 0.000 0.000 0.221 228 D C 1.182 177.507 176.300 0.041 0.000 0.986 228 D CA 0.509 54.506 54.000 -0.004 0.000 0.899 228 D CB 0.105 40.840 40.800 -0.108 0.000 0.902 228 D HN 0.608 nan 8.370 nan 0.000 0.530 229 K N -0.190 120.270 120.400 0.101 0.000 2.374 229 K HA 0.328 4.648 4.320 0.000 0.000 0.202 229 K C 0.512 177.199 176.600 0.145 0.000 1.040 229 K CA 0.346 56.663 56.287 0.050 0.000 1.085 229 K CB 0.936 33.473 32.500 0.062 0.000 0.873 229 K HN 0.246 nan 8.250 nan 0.000 0.539 230 G N 0.465 109.358 108.800 0.155 0.000 2.280 230 G HA2 -0.049 3.912 3.960 0.000 0.000 0.277 230 G HA3 -0.049 3.912 3.960 0.000 0.000 0.277 230 G C -1.361 173.610 174.900 0.118 0.000 1.288 230 G CA -0.888 44.296 45.100 0.140 0.000 1.075 230 G HN 0.017 nan 8.290 nan 0.000 0.480 231 I N 0.885 121.500 120.570 0.075 0.000 2.428 231 I HA 0.557 4.727 4.170 0.000 0.000 0.296 231 I C -0.022 176.113 176.117 0.029 0.000 0.985 231 I CA -0.659 60.688 61.300 0.078 0.000 1.260 231 I CB 1.373 39.353 38.000 -0.033 0.000 1.389 231 I HN 0.337 nan 8.210 nan 0.000 0.484 232 I N 6.477 127.102 120.570 0.091 0.000 2.476 232 I HA 0.288 4.458 4.170 0.000 0.000 0.281 232 I C -0.719 175.354 176.117 -0.073 0.000 1.040 232 I CA -0.646 60.615 61.300 -0.066 0.000 1.094 232 I CB 1.610 39.546 38.000 -0.107 0.000 1.219 232 I HN 0.138 nan 8.210 nan 0.000 0.450 233 V N 6.029 125.868 119.914 -0.125 0.000 2.481 233 V HA 0.283 4.403 4.120 0.000 0.000 0.286 233 V C -0.764 175.236 176.094 -0.156 0.000 1.042 233 V CA -0.578 61.739 62.300 0.028 0.000 0.928 233 V CB 1.169 33.015 31.823 0.038 0.000 0.986 233 V HN 0.397 nan 8.190 nan 0.000 0.462 234 Y N 5.222 125.598 120.300 0.127 0.000 2.700 234 Y HA 0.343 4.893 4.550 0.000 0.000 0.333 234 Y C -1.739 174.163 175.900 0.004 0.000 1.036 234 Y CA -2.576 55.568 58.100 0.072 0.000 1.287 234 Y CB 0.738 39.260 38.460 0.103 0.000 1.132 234 Y HN 0.513 nan 8.280 nan 0.000 0.510 235 P HA -0.142 nan 4.420 nan 0.000 0.221 235 P C 0.554 177.837 177.300 -0.029 0.000 1.145 235 P CA 1.533 64.461 63.100 -0.286 0.000 0.795 235 P CB 0.435 32.024 31.700 -0.185 0.000 0.775 236 D N -1.480 118.980 120.400 0.100 0.000 2.350 236 D HA 0.039 4.679 4.640 0.000 0.000 0.213 236 D C 0.594 176.991 176.300 0.161 0.000 1.031 236 D CA 0.671 54.746 54.000 0.126 0.000 0.861 236 D CB 0.272 41.133 40.800 0.102 0.000 0.926 236 D HN 0.262 nan 8.370 nan 0.000 0.520 237 K N 0.805 121.340 120.400 0.225 0.000 2.166 237 K HA 0.593 4.913 4.320 0.000 0.000 0.245 237 K C -0.416 176.321 176.600 0.229 0.000 0.967 237 K CA -0.775 55.620 56.287 0.179 0.000 0.863 237 K CB 3.174 35.747 32.500 0.122 0.000 1.107 237 K HN -0.258 nan 8.250 nan 0.000 0.436 238 V N 2.302 122.278 119.914 0.104 0.000 2.760 238 V HA 0.288 4.408 4.120 0.000 0.000 0.309 238 V C -1.028 175.069 176.094 0.005 0.000 1.077 238 V CA -1.062 61.255 62.300 0.028 0.000 0.910 238 V CB 1.912 33.730 31.823 -0.008 0.000 1.008 238 V HN 0.557 nan 8.190 nan 0.000 0.424 239 L N 4.225 125.439 121.223 -0.014 0.000 2.295 239 L HA 0.633 4.973 4.340 0.000 0.000 0.285 239 L C -0.202 176.657 176.870 -0.018 0.000 1.035 239 L CA -0.235 54.600 54.840 -0.008 0.000 0.806 239 L CB 1.266 43.329 42.059 0.006 0.000 1.214 239 L HN 0.610 nan 8.230 nan 0.000 0.426 240 K N 4.251 124.643 120.400 -0.012 0.000 2.414 240 K HA 0.392 4.712 4.320 0.000 0.000 0.251 240 K C 0.716 177.315 176.600 -0.002 0.000 1.037 240 K CA -0.114 56.168 56.287 -0.009 0.000 0.980 240 K CB 0.813 33.308 32.500 -0.009 0.000 1.280 240 K HN 0.535 nan 8.250 nan 0.000 0.451 241 R N 1.022 121.525 120.500 0.006 0.000 2.193 241 R HA 0.020 4.360 4.340 0.000 0.000 0.213 241 R C 0.894 177.202 176.300 0.013 0.000 1.055 241 R CA 0.910 57.018 56.100 0.013 0.000 0.995 241 R CB 0.221 30.537 30.300 0.027 0.000 0.893 241 R HN 0.895 nan 8.270 nan 0.000 0.459 242 G N 0.608 109.415 108.800 0.012 0.000 2.184 242 G HA2 -0.223 3.737 3.960 0.000 0.000 0.206 242 G HA3 -0.223 3.737 3.960 0.000 0.000 0.206 242 G C 0.043 174.953 174.900 0.018 0.000 0.995 242 G CA -0.191 44.916 45.100 0.012 0.000 0.651 242 G HN 0.235 nan 8.290 nan 0.000 0.511 243 K N 0.000 120.416 120.400 0.026 0.000 2.780 243 K HA 0.000 4.320 4.320 0.000 0.000 0.191 243 K CA 0.000 56.310 56.287 0.038 0.000 0.838 243 K CB 0.000 32.530 32.500 0.050 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543