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 3bwq_1_B DATA FIRST_RESID 43 DATA SEQUENCE SFTEVECFLN PQMGNPDEHQ KGLSKSLAAE KQFTDDSPDK EQLPCYSVAR DATA SEQUENCE IPLPNINEDL TCGNILMWEA VTVKTEVIGV TAMLNLHSGT QKTHENGAGK DATA SEQUENCE PIQGSNFHFF AVGGEPLELQ GVLANYRTKY PAQTVTPKNA TVDSQQMNTD DATA SEQUENCE HKAVLDKDNA YPVECWVPDP SKNENTRYFG TYTGGENVPP VLHITNTATT DATA SEQUENCE VLLDEQGVGP LCKADSLYVS AVDICGLFTN TSGTQQWKGL PRYFKITLRK DATA SEQUENCE RSVKN 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.605 174.600 0.009 0.000 1.055 43 S CA 0.000 58.232 58.200 0.053 0.000 1.107 43 S CB 0.000 63.234 63.200 0.056 0.000 0.593 44 F N 1.340 121.424 119.950 0.223 0.000 2.611 44 F HA 0.841 5.369 4.527 0.001 0.000 0.324 44 F C 0.340 176.253 175.800 0.188 0.000 1.061 44 F CA -0.273 57.866 58.000 0.232 0.000 0.954 44 F CB 2.175 41.245 39.000 0.117 0.000 1.301 44 F HN 0.033 nan 8.300 nan 0.000 0.482 45 T N 0.532 115.230 114.554 0.240 0.000 2.827 45 T HA 0.356 4.707 4.350 0.002 0.000 0.328 45 T C -1.974 172.687 174.700 -0.064 0.000 1.598 45 T CA -0.683 61.410 62.100 -0.012 0.000 1.043 45 T CB 1.302 69.977 68.868 -0.322 0.000 1.447 45 T HN 0.632 nan 8.240 nan 0.000 0.491 46 E N 1.192 121.345 120.200 -0.078 0.000 2.266 46 E HA 0.660 5.012 4.350 0.002 0.000 0.268 46 E C -0.916 175.615 176.600 -0.116 0.000 0.879 46 E CA -1.046 55.308 56.400 -0.076 0.000 0.762 46 E CB 2.484 32.171 29.700 -0.023 0.000 1.199 46 E HN 0.562 nan 8.360 nan 0.000 0.422 47 V N -0.741 119.095 119.914 -0.130 0.000 2.876 47 V HA 0.683 4.804 4.120 0.002 0.000 0.312 47 V C -0.664 175.352 176.094 -0.130 0.000 1.085 47 V CA -0.846 61.374 62.300 -0.133 0.000 0.945 47 V CB 1.792 33.508 31.823 -0.178 0.000 1.017 47 V HN 0.850 nan 8.190 nan 0.000 0.428 48 E N 2.103 122.234 120.200 -0.114 0.000 2.410 48 E HA 0.825 5.176 4.350 0.002 0.000 0.269 48 E C -1.395 175.112 176.600 -0.155 0.000 0.937 48 E CA -0.902 55.387 56.400 -0.185 0.000 0.793 48 E CB 2.336 32.009 29.700 -0.044 0.000 1.314 48 E HN 1.001 nan 8.360 nan 0.000 0.447 49 C N 1.514 120.651 119.300 -0.273 0.000 3.146 49 C HA 0.539 5.001 4.460 0.002 0.000 0.405 49 C C -1.989 172.936 174.990 -0.108 0.000 1.012 49 C CA -0.677 58.281 59.018 -0.101 0.000 1.217 49 C CB 0.125 27.802 27.740 -0.103 0.000 1.599 49 C HN 0.728 nan 8.230 nan 0.000 0.567 50 F N 5.446 125.508 119.950 0.187 0.000 2.404 50 F HA 0.595 5.124 4.527 0.003 0.000 0.354 50 F C 0.319 176.219 175.800 0.166 0.000 1.122 50 F CA -0.478 57.651 58.000 0.215 0.000 1.080 50 F CB 1.250 40.358 39.000 0.179 0.000 1.131 50 F HN 0.387 nan 8.300 nan 0.000 0.471 51 L N 4.831 126.267 121.223 0.355 0.000 2.280 51 L HA 0.368 4.709 4.340 0.002 0.000 0.287 51 L C -0.260 176.749 176.870 0.233 0.000 1.023 51 L CA -0.718 54.283 54.840 0.268 0.000 0.819 51 L CB 0.679 42.917 42.059 0.299 0.000 1.212 51 L HN 0.559 nan 8.230 nan 0.000 0.420 52 N N 5.398 124.204 118.700 0.177 0.000 2.479 52 N HA 0.199 4.940 4.740 0.002 0.000 0.257 52 N C -2.269 173.319 175.510 0.130 0.000 1.232 52 N CA -0.878 52.254 53.050 0.136 0.000 0.920 52 N CB 0.538 39.085 38.487 0.099 0.000 1.105 52 N HN 0.345 nan 8.380 nan 0.000 0.444 53 P HA 0.153 nan 4.420 nan 0.000 0.276 53 P C -0.889 176.462 177.300 0.085 0.000 1.244 53 P CA -0.241 62.918 63.100 0.098 0.000 0.801 53 P CB 0.844 32.594 31.700 0.084 0.000 1.006 54 Q N 1.676 121.524 119.800 0.079 0.000 2.965 54 Q HA 0.268 4.609 4.340 0.002 0.000 0.288 54 Q C 0.474 176.511 176.000 0.063 0.000 0.974 54 Q CA -0.460 55.388 55.803 0.075 0.000 0.849 54 Q CB 1.198 29.991 28.738 0.090 0.000 1.280 54 Q HN 0.395 nan 8.270 nan 0.000 0.441 55 M N -1.311 118.331 119.600 0.070 0.000 2.447 55 M HA 0.164 4.646 4.480 0.002 0.000 0.264 55 M C 1.155 177.522 176.300 0.111 0.000 1.095 55 M CA 1.214 56.566 55.300 0.087 0.000 1.125 55 M CB 0.078 32.753 32.600 0.126 0.000 1.389 55 M HN 0.597 nan 8.290 nan 0.000 0.459 56 G N -0.720 108.136 108.800 0.094 0.000 3.675 56 G HA2 -0.164 3.797 3.960 0.002 0.000 0.206 56 G HA3 -0.164 3.797 3.960 0.002 0.000 0.206 56 G C -0.121 174.822 174.900 0.072 0.000 1.086 56 G CA -0.277 44.879 45.100 0.093 0.000 0.894 56 G HN 0.267 nan 8.290 nan 0.000 0.412 57 N N 1.039 119.780 118.700 0.068 0.000 2.608 57 N HA -0.114 4.627 4.740 0.002 0.000 0.273 57 N C -1.338 174.197 175.510 0.042 0.000 1.133 57 N CA 1.185 54.264 53.050 0.047 0.000 0.726 57 N CB -0.357 38.152 38.487 0.037 0.000 0.890 57 N HN 0.478 nan 8.380 nan 0.000 0.548 58 P HA -0.123 nan 4.420 nan 0.000 0.218 58 P C 0.211 177.532 177.300 0.035 0.000 1.149 58 P CA 1.608 64.736 63.100 0.045 0.000 0.817 58 P CB 0.308 32.039 31.700 0.053 0.000 0.785 59 D N -2.562 117.855 120.400 0.029 0.000 2.639 59 D HA -0.004 4.637 4.640 0.002 0.000 0.271 59 D C 0.806 177.084 176.300 -0.036 0.000 1.254 59 D CA -0.755 53.250 54.000 0.008 0.000 0.810 59 D CB 0.137 40.962 40.800 0.043 0.000 1.351 59 D HN -0.037 nan 8.370 nan 0.000 0.427 60 E N -0.745 119.378 120.200 -0.129 0.000 2.267 60 E HA -0.273 4.078 4.350 0.002 0.000 0.197 60 E C 0.592 177.049 176.600 -0.239 0.000 0.998 60 E CA 1.079 57.352 56.400 -0.211 0.000 0.830 60 E CB -0.453 29.059 29.700 -0.312 0.000 0.751 60 E HN 0.468 nan 8.360 nan 0.000 0.491 61 H N 0.406 119.475 119.070 -0.001 0.000 2.548 61 H HA 0.173 4.730 4.556 0.002 0.000 0.265 61 H C 0.416 175.732 175.328 -0.020 0.000 0.969 61 H CA 0.534 56.577 56.048 -0.009 0.000 1.155 61 H CB 0.435 30.193 29.762 -0.006 0.000 1.394 61 H HN 0.332 nan 8.280 nan 0.000 0.570 62 Q N 1.151 120.992 119.800 0.068 0.000 2.462 62 Q HA 0.197 4.538 4.340 0.002 0.000 0.395 62 Q C -0.383 175.624 176.000 0.012 0.000 0.911 62 Q CA -0.202 55.617 55.803 0.028 0.000 1.112 62 Q CB 1.060 29.820 28.738 0.035 0.000 1.350 62 Q HN 0.138 nan 8.270 nan 0.000 0.407 63 K N -0.087 120.315 120.400 0.004 0.000 2.322 63 K HA 0.337 4.659 4.320 0.002 0.000 0.283 63 K C 0.889 177.493 176.600 0.006 0.000 1.042 63 K CA 0.589 56.880 56.287 0.008 0.000 0.958 63 K CB 0.931 33.432 32.500 0.002 0.000 0.984 63 K HN 0.525 nan 8.250 nan 0.000 0.473 64 G N 2.090 110.905 108.800 0.025 0.000 2.232 64 G HA2 -0.222 3.739 3.960 0.002 0.000 0.226 64 G HA3 -0.222 3.739 3.960 0.002 0.000 0.226 64 G C -0.035 174.892 174.900 0.046 0.000 0.996 64 G CA -0.467 44.652 45.100 0.031 0.000 0.626 64 G HN 0.433 nan 8.290 nan 0.000 0.509 65 L N 1.376 122.624 121.223 0.041 0.000 2.332 65 L HA 0.759 5.100 4.340 0.002 0.000 0.269 65 L C 1.156 178.094 176.870 0.113 0.000 1.016 65 L CA -0.420 54.463 54.840 0.072 0.000 0.809 65 L CB 1.853 43.924 42.059 0.020 0.000 1.280 65 L HN 0.374 nan 8.230 nan 0.000 0.447 66 S N -0.139 115.662 115.700 0.168 0.000 2.713 66 S HA 0.395 4.866 4.470 0.002 0.000 0.277 66 S C -0.287 174.388 174.600 0.125 0.000 1.168 66 S CA -0.752 57.558 58.200 0.183 0.000 0.994 66 S CB 1.441 64.836 63.200 0.326 0.000 1.054 66 S HN 0.568 nan 8.310 nan 0.000 0.555 67 K N 0.204 120.672 120.400 0.114 0.000 2.149 67 K HA 0.226 4.547 4.320 0.002 0.000 0.245 67 K C -0.264 176.374 176.600 0.062 0.000 1.024 67 K CA -0.331 56.003 56.287 0.079 0.000 0.899 67 K CB 0.211 32.752 32.500 0.069 0.000 1.038 67 K HN 0.677 nan 8.250 nan 0.000 0.496 68 S N 1.898 117.621 115.700 0.038 0.000 2.546 68 S HA 0.041 4.513 4.470 0.002 0.000 0.290 68 S C 0.055 174.648 174.600 -0.011 0.000 1.290 68 S CA -0.317 57.887 58.200 0.007 0.000 1.069 68 S CB -0.011 63.191 63.200 0.005 0.000 0.846 68 S HN 0.329 nan 8.310 nan 0.000 0.495 69 L N 2.643 123.830 121.223 -0.059 0.000 2.371 69 L HA 0.504 4.845 4.340 0.002 0.000 0.272 69 L C 0.645 177.480 176.870 -0.057 0.000 1.124 69 L CA -0.571 54.228 54.840 -0.068 0.000 0.816 69 L CB 0.467 42.416 42.059 -0.184 0.000 1.129 69 L HN 0.680 nan 8.230 nan 0.000 0.448 70 A N 2.326 125.124 122.820 -0.036 0.000 2.294 70 A HA 0.895 5.216 4.320 0.002 0.000 0.330 70 A C -0.367 177.185 177.584 -0.054 0.000 1.133 70 A CA -0.233 51.778 52.037 -0.043 0.000 0.836 70 A CB 1.395 20.372 19.000 -0.037 0.000 1.190 70 A HN 0.805 nan 8.150 nan 0.000 0.492 71 A N 0.024 122.807 122.820 -0.062 0.000 2.527 71 A HA 0.738 5.060 4.320 0.002 0.000 0.293 71 A C -0.103 177.431 177.584 -0.084 0.000 1.117 71 A CA -0.146 51.849 52.037 -0.070 0.000 0.723 71 A CB 0.418 19.379 19.000 -0.065 0.000 1.313 71 A HN 1.163 nan 8.150 nan 0.000 0.411 72 E N -0.309 119.830 120.200 -0.102 0.000 2.476 72 E HA -0.155 4.196 4.350 0.002 0.000 0.251 72 E C -0.463 176.053 176.600 -0.139 0.000 1.130 72 E CA 0.852 57.182 56.400 -0.117 0.000 0.736 72 E CB -1.258 28.393 29.700 -0.081 0.000 1.298 72 E HN 0.525 nan 8.360 nan 0.000 0.400 73 K N 1.021 121.319 120.400 -0.170 0.000 2.144 73 K HA 0.261 4.582 4.320 0.002 0.000 0.270 73 K C 0.341 176.788 176.600 -0.256 0.000 1.005 73 K CA -0.383 55.800 56.287 -0.173 0.000 0.932 73 K CB 1.111 33.521 32.500 -0.149 0.000 1.021 73 K HN 0.113 nan 8.250 nan 0.000 0.462 74 Q N 1.183 120.870 119.800 -0.189 0.000 2.332 74 Q HA 0.049 4.390 4.340 0.002 0.000 0.263 74 Q C 0.375 176.270 176.000 -0.174 0.000 0.979 74 Q CA 0.095 55.791 55.803 -0.179 0.000 0.885 74 Q CB 0.451 29.146 28.738 -0.072 0.000 1.218 74 Q HN 0.488 nan 8.270 nan 0.000 0.405 75 F N 0.532 120.441 119.950 -0.069 0.000 2.192 75 F HA -0.259 4.269 4.527 0.002 0.000 0.301 75 F C 2.184 177.906 175.800 -0.130 0.000 1.079 75 F CA 1.623 59.565 58.000 -0.096 0.000 1.303 75 F CB -0.037 38.914 39.000 -0.081 0.000 1.024 75 F HN 0.625 nan 8.300 nan 0.000 0.494 76 T N -4.174 110.418 114.554 0.064 0.000 3.107 76 T HA 0.052 4.403 4.350 0.002 0.000 0.249 76 T C 0.244 174.917 174.700 -0.045 0.000 1.096 76 T CA 0.320 62.413 62.100 -0.012 0.000 1.012 76 T CB 0.075 68.943 68.868 -0.001 0.000 0.977 76 T HN 0.024 nan 8.240 nan 0.000 0.527 77 D N 1.176 121.541 120.400 -0.058 0.000 2.968 77 D HA 0.207 4.848 4.640 0.002 0.000 0.301 77 D C -1.720 174.524 176.300 -0.094 0.000 1.226 77 D CA -0.389 53.569 54.000 -0.070 0.000 0.746 77 D CB 0.249 41.017 40.800 -0.054 0.000 1.278 77 D HN 0.133 nan 8.370 nan 0.000 0.544 78 D N -0.134 120.193 120.400 -0.121 0.000 2.464 78 D HA 0.332 4.973 4.640 0.002 0.000 0.243 78 D C -0.969 175.230 176.300 -0.169 0.000 1.104 78 D CA -0.393 53.519 54.000 -0.147 0.000 0.883 78 D CB 0.761 41.457 40.800 -0.173 0.000 1.050 78 D HN -0.170 nan 8.370 nan 0.000 0.524 79 S N 5.328 120.953 115.700 -0.125 0.000 2.426 79 S HA 0.372 4.843 4.470 0.002 0.000 0.236 79 S C -2.331 172.221 174.600 -0.080 0.000 1.368 79 S CA -1.035 57.096 58.200 -0.114 0.000 1.154 79 S CB 1.007 64.163 63.200 -0.074 0.000 1.037 79 S HN 0.447 nan 8.310 nan 0.000 0.481 80 P HA 0.275 nan 4.420 nan 0.000 0.275 80 P C -0.712 176.598 177.300 0.017 0.000 1.227 80 P CA -0.389 62.696 63.100 -0.025 0.000 0.781 80 P CB 0.624 32.319 31.700 -0.009 0.000 0.906 81 D N 1.548 121.967 120.400 0.032 0.000 2.362 81 D HA 0.018 4.659 4.640 0.002 0.000 0.242 81 D C 1.253 177.596 176.300 0.071 0.000 1.132 81 D CA -0.203 53.823 54.000 0.045 0.000 0.907 81 D CB 1.066 41.889 40.800 0.039 0.000 1.195 81 D HN 0.391 nan 8.370 nan 0.000 0.429 82 K N 0.790 121.232 120.400 0.070 0.000 2.147 82 K HA -0.180 4.141 4.320 0.002 0.000 0.205 82 K C 0.879 177.531 176.600 0.085 0.000 1.049 82 K CA 1.218 57.554 56.287 0.081 0.000 0.936 82 K CB 0.175 32.713 32.500 0.064 0.000 0.722 82 K HN 0.227 nan 8.250 nan 0.000 0.446 83 E N 0.424 120.669 120.200 0.076 0.000 2.418 83 E HA -0.099 4.253 4.350 0.002 0.000 0.197 83 E C 1.317 177.982 176.600 0.109 0.000 1.026 83 E CA 0.702 57.151 56.400 0.082 0.000 0.862 83 E CB 0.191 29.930 29.700 0.065 0.000 0.799 83 E HN 0.357 nan 8.360 nan 0.000 0.518 84 Q N -0.406 119.464 119.800 0.116 0.000 2.392 84 Q HA 0.172 4.514 4.340 0.002 0.000 0.203 84 Q C -0.205 175.924 176.000 0.214 0.000 0.917 84 Q CA 0.207 56.102 55.803 0.154 0.000 0.939 84 Q CB 0.513 29.319 28.738 0.114 0.000 1.063 84 Q HN 0.228 nan 8.270 nan 0.000 0.516 85 L N 2.142 123.463 121.223 0.165 0.000 2.318 85 L HA 0.429 4.770 4.340 0.002 0.000 0.277 85 L C -2.438 174.483 176.870 0.085 0.000 1.008 85 L CA -2.241 52.682 54.840 0.140 0.000 0.846 85 L CB 1.177 43.322 42.059 0.143 0.000 1.220 85 L HN -0.220 nan 8.230 nan 0.000 0.423 86 P HA 0.075 nan 4.420 nan 0.000 0.268 86 P C -0.736 176.551 177.300 -0.023 0.000 1.205 86 P CA -0.183 62.893 63.100 -0.040 0.000 0.771 86 P CB 0.672 32.243 31.700 -0.214 0.000 0.858 87 C N 2.388 121.704 119.300 0.027 0.000 2.719 87 C HA 0.419 4.880 4.460 0.002 0.000 0.327 87 C C -0.095 174.954 174.990 0.099 0.000 1.238 87 C CA -0.527 58.552 59.018 0.103 0.000 1.727 87 C CB 0.517 28.350 27.740 0.155 0.000 2.256 87 C HN 0.502 nan 8.230 nan 0.000 0.489 88 Y N 1.243 121.613 120.300 0.118 0.000 2.597 88 Y HA 0.177 4.728 4.550 0.002 0.000 0.336 88 Y C 1.156 177.131 175.900 0.126 0.000 1.216 88 Y CA 1.055 59.225 58.100 0.117 0.000 1.463 88 Y CB 0.467 38.966 38.460 0.065 0.000 1.303 88 Y HN 0.613 nan 8.280 nan 0.000 0.576 89 S N 1.974 117.847 115.700 0.288 0.000 2.578 89 S HA 0.666 5.137 4.470 0.002 0.000 0.283 89 S C -0.945 173.789 174.600 0.223 0.000 1.195 89 S CA -0.763 57.573 58.200 0.226 0.000 1.050 89 S CB 1.676 64.999 63.200 0.204 0.000 1.012 89 S HN 0.469 nan 8.310 nan 0.000 0.511 90 V N 1.271 121.278 119.914 0.154 0.000 2.969 90 V HA 0.849 4.971 4.120 0.002 0.000 0.304 90 V C -1.665 174.466 176.094 0.062 0.000 1.192 90 V CA -0.416 61.952 62.300 0.112 0.000 0.962 90 V CB 1.899 33.790 31.823 0.113 0.000 1.045 90 V HN 1.091 nan 8.190 nan 0.000 0.428 91 A N 5.812 128.630 122.820 -0.004 0.000 2.427 91 A HA 0.839 5.160 4.320 0.002 0.000 0.298 91 A C -0.870 176.595 177.584 -0.199 0.000 1.036 91 A CA -0.755 51.239 52.037 -0.073 0.000 0.701 91 A CB 1.712 20.662 19.000 -0.084 0.000 1.250 91 A HN 0.938 nan 8.150 nan 0.000 0.412 92 R N 2.823 123.150 120.500 -0.290 0.000 2.265 92 R HA 0.615 4.956 4.340 0.002 0.000 0.319 92 R C -1.308 174.769 176.300 -0.371 0.000 1.006 92 R CA -0.398 55.341 56.100 -0.601 0.000 0.880 92 R CB 0.446 30.310 30.300 -0.726 0.000 1.077 92 R HN 0.684 nan 8.270 nan 0.000 0.454 93 I N 7.264 127.614 120.570 -0.367 0.000 2.330 93 I HA 0.310 4.482 4.170 0.002 0.000 0.289 93 I C -2.101 173.890 176.117 -0.209 0.000 1.001 93 I CA -2.624 58.532 61.300 -0.240 0.000 1.193 93 I CB 1.909 39.777 38.000 -0.221 0.000 1.345 93 I HN 0.413 nan 8.210 nan 0.000 0.461 94 P HA 0.316 nan 4.420 nan 0.000 0.276 94 P C -0.836 176.396 177.300 -0.112 0.000 1.235 94 P CA -0.095 62.939 63.100 -0.110 0.000 0.772 94 P CB 0.708 32.363 31.700 -0.075 0.000 0.871 95 L N 4.801 125.970 121.223 -0.089 0.000 2.313 95 L HA 0.575 4.916 4.340 0.002 0.000 0.268 95 L C -2.089 174.798 176.870 0.027 0.000 1.010 95 L CA -2.681 52.078 54.840 -0.135 0.000 0.814 95 L CB 0.866 42.757 42.059 -0.280 0.000 1.304 95 L HN 0.164 nan 8.230 nan 0.000 0.441 96 P HA 0.000 nan 4.420 nan 0.000 0.265 96 P C -0.830 176.667 177.300 0.328 0.000 1.193 96 P CA -0.111 63.117 63.100 0.213 0.000 0.765 96 P CB 0.238 32.104 31.700 0.276 0.000 0.823 97 N N 2.850 121.654 118.700 0.173 0.000 2.513 97 N HA 0.055 4.796 4.740 0.002 0.000 0.268 97 N C 0.680 176.236 175.510 0.075 0.000 1.180 97 N CA 0.056 53.176 53.050 0.117 0.000 0.948 97 N CB 0.293 38.818 38.487 0.062 0.000 1.083 97 N HN 0.369 nan 8.380 nan 0.000 0.455 98 I N -1.630 118.936 120.570 -0.006 0.000 4.439 98 I HA 0.390 4.562 4.170 0.002 0.000 0.331 98 I C -0.258 175.801 176.117 -0.097 0.000 1.345 98 I CA -0.506 60.732 61.300 -0.104 0.000 1.193 98 I CB 0.143 37.950 38.000 -0.321 0.000 1.221 98 I HN 0.096 nan 8.210 nan 0.000 0.429 99 N N 1.259 119.923 118.700 -0.060 0.000 2.619 99 N HA 0.447 5.188 4.740 0.002 0.000 0.294 99 N C 0.184 175.677 175.510 -0.027 0.000 1.279 99 N CA -0.380 52.639 53.050 -0.051 0.000 0.867 99 N CB 2.043 40.499 38.487 -0.051 0.000 1.329 99 N HN 0.114 nan 8.380 nan 0.000 0.557 100 E N -0.997 119.188 120.200 -0.025 0.000 2.652 100 E HA 0.042 4.393 4.350 0.002 0.000 0.197 100 E C -1.132 175.460 176.600 -0.014 0.000 0.936 100 E CA 0.159 56.549 56.400 -0.016 0.000 1.638 100 E CB 1.097 30.787 29.700 -0.017 0.000 1.884 100 E HN 0.441 nan 8.360 nan 0.000 1.005 101 D N 0.592 120.982 120.400 -0.017 0.000 2.479 101 D HA 0.147 4.789 4.640 0.002 0.000 0.246 101 D C -0.291 175.999 176.300 -0.017 0.000 1.336 101 D CA -0.359 53.633 54.000 -0.014 0.000 0.967 101 D CB 1.402 42.194 40.800 -0.013 0.000 1.275 101 D HN -0.074 nan 8.370 nan 0.000 0.577 102 L N 3.173 124.387 121.223 -0.014 0.000 2.645 102 L HA 0.114 4.456 4.340 0.002 0.000 0.235 102 L C 2.148 179.010 176.870 -0.013 0.000 1.150 102 L CA 0.878 55.709 54.840 -0.014 0.000 0.911 102 L CB -0.300 41.752 42.059 -0.010 0.000 1.077 102 L HN 0.584 nan 8.230 nan 0.000 0.438 103 T N -5.583 108.964 114.554 -0.012 0.000 3.107 103 T HA 0.085 4.437 4.350 0.002 0.000 0.249 103 T C 0.866 175.558 174.700 -0.013 0.000 1.096 103 T CA -0.307 61.787 62.100 -0.011 0.000 1.012 103 T CB -0.681 68.182 68.868 -0.009 0.000 0.977 103 T HN 0.135 nan 8.240 nan 0.000 0.527 104 C N 1.889 121.179 119.300 -0.016 0.000 2.604 104 C HA 0.652 5.113 4.460 0.002 0.000 0.396 104 C C 2.366 177.344 174.990 -0.020 0.000 1.282 104 C CA -0.253 58.754 59.018 -0.018 0.000 2.292 104 C CB 0.399 28.126 27.740 -0.022 0.000 2.633 104 C HN 0.648 nan 8.230 nan 0.000 0.620 105 G N 1.667 110.456 108.800 -0.019 0.000 2.448 105 G HA2 -0.058 3.903 3.960 0.002 0.000 0.218 105 G HA3 -0.058 3.903 3.960 0.002 0.000 0.218 105 G C 0.340 175.226 174.900 -0.023 0.000 1.135 105 G CA 0.608 45.696 45.100 -0.019 0.000 0.784 105 G HN 0.771 nan 8.290 nan 0.000 0.543 106 N N 0.215 118.899 118.700 -0.027 0.000 2.399 106 N HA 0.495 5.236 4.740 0.002 0.000 0.284 106 N C -0.533 174.951 175.510 -0.043 0.000 1.025 106 N CA -0.429 52.601 53.050 -0.034 0.000 0.885 106 N CB 2.322 40.789 38.487 -0.033 0.000 1.339 106 N HN 0.365 nan 8.380 nan 0.000 0.487 107 I N -1.907 118.632 120.570 -0.051 0.000 3.239 107 I HA 0.615 4.786 4.170 0.002 0.000 0.314 107 I C -1.127 174.936 176.117 -0.090 0.000 1.126 107 I CA -1.098 60.163 61.300 -0.065 0.000 0.973 107 I CB 1.906 39.872 38.000 -0.056 0.000 1.252 107 I HN 0.101 nan 8.210 nan 0.000 0.463 108 L N 2.552 123.700 121.223 -0.125 0.000 2.317 108 L HA 0.612 4.953 4.340 0.002 0.000 0.281 108 L C -0.419 176.327 176.870 -0.207 0.000 1.024 108 L CA -0.459 54.270 54.840 -0.185 0.000 0.810 108 L CB 1.754 43.663 42.059 -0.251 0.000 1.240 108 L HN 0.557 nan 8.230 nan 0.000 0.427 109 M N 0.910 120.386 119.600 -0.207 0.000 2.591 109 M HA 0.356 4.837 4.480 0.002 0.000 0.306 109 M C -1.370 174.810 176.300 -0.200 0.000 1.190 109 M CA -0.445 54.756 55.300 -0.166 0.000 0.889 109 M CB 2.414 34.983 32.600 -0.051 0.000 1.728 109 M HN 0.374 nan 8.290 nan 0.000 0.458 110 W N 1.493 122.767 121.300 -0.044 0.000 2.253 110 W HA 0.236 4.896 4.660 0.001 0.000 0.322 110 W C 0.311 176.802 176.519 -0.047 0.000 1.342 110 W CA 0.126 57.439 57.345 -0.055 0.000 1.218 110 W CB 0.370 29.804 29.460 -0.044 0.000 1.205 110 W HN 0.477 nan 8.180 nan 0.000 0.551 111 E N 2.807 123.143 120.200 0.227 0.000 2.182 111 E HA 0.508 4.860 4.350 0.002 0.000 0.258 111 E C -0.775 175.892 176.600 0.112 0.000 0.879 111 E CA -0.778 55.691 56.400 0.115 0.000 0.754 111 E CB 0.986 30.710 29.700 0.041 0.000 1.162 111 E HN 0.494 nan 8.360 nan 0.000 0.419 112 A N 3.946 126.823 122.820 0.094 0.000 2.451 112 A HA 0.233 4.554 4.320 0.002 0.000 0.266 112 A C 0.545 178.178 177.584 0.082 0.000 1.119 112 A CA -0.256 51.828 52.037 0.078 0.000 0.786 112 A CB 0.759 19.800 19.000 0.069 0.000 1.061 112 A HN 0.564 nan 8.150 nan 0.000 0.503 113 V N 2.187 122.155 119.914 0.090 0.000 2.908 113 V HA 0.135 4.257 4.120 0.002 0.000 0.240 113 V C 1.171 177.322 176.094 0.095 0.000 1.117 113 V CA 1.814 64.173 62.300 0.099 0.000 1.133 113 V CB 0.090 31.994 31.823 0.135 0.000 0.857 113 V HN 1.058 nan 8.190 nan 0.000 0.478 114 T N -2.154 112.453 114.554 0.088 0.000 2.883 114 T HA 0.713 5.064 4.350 0.002 0.000 0.301 114 T C -1.460 173.274 174.700 0.056 0.000 1.158 114 T CA -0.566 61.576 62.100 0.070 0.000 1.007 114 T CB 2.278 71.178 68.868 0.054 0.000 1.186 114 T HN 0.037 nan 8.240 nan 0.000 0.499 115 V N 1.135 121.074 119.914 0.042 0.000 2.760 115 V HA 0.677 4.798 4.120 0.002 0.000 0.309 115 V C -1.472 174.576 176.094 -0.077 0.000 1.077 115 V CA -0.828 61.474 62.300 0.005 0.000 0.910 115 V CB 2.020 33.891 31.823 0.080 0.000 1.008 115 V HN 1.022 nan 8.190 nan 0.000 0.424 116 K N 3.413 123.741 120.400 -0.119 0.000 2.206 116 K HA 0.676 4.997 4.320 0.002 0.000 0.264 116 K C -0.785 175.636 176.600 -0.299 0.000 0.967 116 K CA -0.399 55.791 56.287 -0.162 0.000 0.844 116 K CB 1.951 34.411 32.500 -0.066 0.000 1.099 116 K HN 0.726 nan 8.250 nan 0.000 0.441 117 T N 1.646 115.952 114.554 -0.413 0.000 2.909 117 T HA 0.376 4.728 4.350 0.002 0.000 0.299 117 T C -1.869 172.583 174.700 -0.414 0.000 1.073 117 T CA -0.624 61.094 62.100 -0.635 0.000 0.999 117 T CB 1.537 69.680 68.868 -1.209 0.000 1.098 117 T HN 0.675 nan 8.240 nan 0.000 0.477 118 E N 2.231 122.235 120.200 -0.326 0.000 2.343 118 E HA 0.586 4.938 4.350 0.002 0.000 0.278 118 E C -1.649 174.886 176.600 -0.108 0.000 0.910 118 E CA -0.696 55.614 56.400 -0.150 0.000 0.757 118 E CB 1.872 31.548 29.700 -0.041 0.000 1.218 118 E HN 0.458 nan 8.360 nan 0.000 0.435 119 V N 4.617 124.492 119.914 -0.065 0.000 2.461 119 V HA 0.329 4.450 4.120 0.002 0.000 0.275 119 V C -0.266 175.847 176.094 0.031 0.000 1.047 119 V CA -0.557 61.742 62.300 -0.001 0.000 0.955 119 V CB 0.744 32.571 31.823 0.007 0.000 0.988 119 V HN 0.559 nan 8.190 nan 0.000 0.471 120 I N 4.288 124.904 120.570 0.076 0.000 2.312 120 I HA 0.667 4.839 4.170 0.002 0.000 0.290 120 I C 0.960 177.109 176.117 0.054 0.000 1.008 120 I CA -0.430 60.922 61.300 0.086 0.000 1.226 120 I CB 0.556 38.656 38.000 0.167 0.000 1.371 120 I HN 0.865 nan 8.210 nan 0.000 0.468 121 G N 3.968 112.785 108.800 0.028 0.000 2.167 121 G HA2 -0.156 3.805 3.960 0.002 0.000 0.194 121 G HA3 -0.156 3.805 3.960 0.002 0.000 0.194 121 G C 0.676 175.586 174.900 0.016 0.000 1.027 121 G CA 0.096 45.206 45.100 0.016 0.000 0.717 121 G HN 0.778 nan 8.290 nan 0.000 0.501 122 V N -1.724 118.197 119.914 0.012 0.000 2.515 122 V HA -0.049 4.072 4.120 0.002 0.000 0.250 122 V C 2.721 178.819 176.094 0.006 0.000 1.058 122 V CA 2.952 65.257 62.300 0.009 0.000 1.064 122 V CB -1.113 30.703 31.823 -0.011 0.000 0.675 122 V HN 1.061 nan 8.190 nan 0.000 0.461 123 T N -1.778 112.778 114.554 0.003 0.000 3.072 123 T HA 0.181 4.533 4.350 0.002 0.000 0.266 123 T C 1.921 176.625 174.700 0.007 0.000 1.127 123 T CA 1.084 63.187 62.100 0.005 0.000 1.107 123 T CB -0.369 68.501 68.868 0.003 0.000 0.910 123 T HN 0.832 nan 8.240 nan 0.000 0.513 124 A N 1.854 124.677 122.820 0.004 0.000 2.024 124 A HA 0.106 4.427 4.320 0.002 0.000 0.220 124 A C 2.279 179.859 177.584 -0.006 0.000 1.164 124 A CA 1.283 53.317 52.037 -0.004 0.000 0.643 124 A CB -0.819 18.176 19.000 -0.008 0.000 0.806 124 A HN 0.592 nan 8.150 nan 0.000 0.451 125 M N -0.645 118.961 119.600 0.010 0.000 2.618 125 M HA 0.138 4.619 4.480 0.002 0.000 0.240 125 M C 0.960 177.272 176.300 0.021 0.000 1.123 125 M CA 0.445 55.759 55.300 0.024 0.000 1.060 125 M CB -0.147 32.479 32.600 0.044 0.000 1.535 125 M HN 0.320 nan 8.290 nan 0.000 0.507 126 L N -0.012 121.220 121.223 0.014 0.000 2.599 126 L HA -0.003 4.338 4.340 0.002 0.000 0.230 126 L C 0.983 177.862 176.870 0.015 0.000 1.141 126 L CA -0.102 54.750 54.840 0.021 0.000 0.877 126 L CB -0.544 41.531 42.059 0.027 0.000 1.009 126 L HN 0.246 nan 8.230 nan 0.000 0.447 127 N N 1.269 119.947 118.700 -0.037 0.000 2.399 127 N HA 0.079 4.820 4.740 0.002 0.000 0.259 127 N C 0.112 175.510 175.510 -0.187 0.000 1.160 127 N CA 0.289 53.227 53.050 -0.187 0.000 0.946 127 N CB 0.794 39.124 38.487 -0.262 0.000 1.156 127 N HN 0.201 nan 8.380 nan 0.000 0.489 128 L N 3.525 124.668 121.223 -0.134 0.000 2.910 128 L HA 0.201 4.543 4.340 0.002 0.000 0.252 128 L C 0.555 177.427 176.870 0.002 0.000 1.195 128 L CA -0.101 54.723 54.840 -0.028 0.000 1.003 128 L CB -0.176 41.904 42.059 0.034 0.000 1.328 128 L HN 0.628 nan 8.230 nan 0.000 0.540 129 H N -4.482 114.617 119.070 0.049 0.000 2.788 129 H HA 0.269 4.826 4.556 0.002 0.000 0.262 129 H C 0.801 176.159 175.328 0.051 0.000 0.968 129 H CA -0.248 55.821 56.048 0.034 0.000 1.218 129 H CB 0.072 29.845 29.762 0.019 0.000 1.443 129 H HN -0.045 nan 8.280 nan 0.000 0.478 130 S N 1.367 117.002 115.700 -0.109 0.000 2.416 130 S HA 0.394 4.866 4.470 0.002 0.000 0.302 130 S C 1.050 175.720 174.600 0.117 0.000 1.120 130 S CA 0.241 58.455 58.200 0.022 0.000 1.067 130 S CB 0.143 63.306 63.200 -0.061 0.000 1.057 130 S HN 0.924 nan 8.310 nan 0.000 0.518 131 G N 3.407 112.284 108.800 0.128 0.000 2.203 131 G HA2 -0.289 3.673 3.960 0.002 0.000 0.263 131 G HA3 -0.289 3.673 3.960 0.002 0.000 0.263 131 G C 0.307 175.322 174.900 0.192 0.000 1.012 131 G CA 0.544 45.750 45.100 0.176 0.000 0.749 131 G HN 0.837 nan 8.290 nan 0.000 0.512 132 T N -3.006 111.607 114.554 0.099 0.000 2.847 132 T HA 0.630 4.982 4.350 0.002 0.000 0.279 132 T C 0.051 174.698 174.700 -0.090 0.000 0.984 132 T CA -0.167 61.908 62.100 -0.041 0.000 0.988 132 T CB 2.110 70.972 68.868 -0.010 0.000 1.040 132 T HN 0.387 nan 8.240 nan 0.000 0.528 133 Q N 0.870 120.578 119.800 -0.153 0.000 2.307 133 Q HA 0.286 4.628 4.340 0.002 0.000 0.262 133 Q C -0.373 175.571 176.000 -0.092 0.000 0.961 133 Q CA -0.926 54.807 55.803 -0.116 0.000 0.882 133 Q CB 1.004 29.658 28.738 -0.139 0.000 1.264 133 Q HN 0.780 nan 8.270 nan 0.000 0.446 134 K N 2.101 122.455 120.400 -0.077 0.000 2.401 134 K HA 0.057 4.379 4.320 0.002 0.000 0.278 134 K C 0.712 177.265 176.600 -0.078 0.000 1.018 134 K CA 0.426 56.658 56.287 -0.093 0.000 0.981 134 K CB 0.784 33.217 32.500 -0.111 0.000 0.933 134 K HN 0.680 nan 8.250 nan 0.000 0.477 135 T N -0.361 114.150 114.554 -0.072 0.000 2.788 135 T HA -0.169 4.182 4.350 0.002 0.000 0.268 135 T C 0.735 175.500 174.700 0.108 0.000 1.044 135 T CA 1.069 63.187 62.100 0.029 0.000 1.139 135 T CB -0.767 68.174 68.868 0.122 0.000 0.867 135 T HN 0.921 nan 8.240 nan 0.000 0.454 136 H N -0.596 118.466 119.070 -0.014 0.000 2.981 136 H HA 0.357 4.914 4.556 0.002 0.000 0.327 136 H C -1.212 174.111 175.328 -0.009 0.000 1.342 136 H CA -1.050 54.991 56.048 -0.012 0.000 1.123 136 H CB 0.568 30.325 29.762 -0.009 0.000 1.851 136 H HN 0.209 nan 8.280 nan 0.000 0.531 137 E N 1.482 121.727 120.200 0.076 0.000 2.606 137 E HA -0.063 4.289 4.350 0.002 0.000 0.248 137 E C -0.323 176.272 176.600 -0.009 0.000 1.005 137 E CA 0.121 56.532 56.400 0.018 0.000 0.946 137 E CB -0.065 29.666 29.700 0.053 0.000 0.928 137 E HN 0.672 nan 8.360 nan 0.000 0.494 138 N N 0.467 119.116 118.700 -0.085 0.000 2.984 138 N HA -0.118 4.623 4.740 0.002 0.000 0.227 138 N C 0.283 175.680 175.510 -0.189 0.000 0.903 138 N CA 1.506 54.509 53.050 -0.079 0.000 0.995 138 N CB -1.416 37.078 38.487 0.012 0.000 1.065 138 N HN 0.705 nan 8.380 nan 0.000 0.585 139 G N -0.634 107.868 108.800 -0.498 0.000 2.477 139 G HA2 0.736 4.697 3.960 0.002 0.000 0.304 139 G HA3 0.736 4.697 3.960 0.002 0.000 0.304 139 G C 0.355 175.080 174.900 -0.291 0.000 1.175 139 G CA 0.207 44.909 45.100 -0.663 0.000 0.907 139 G HN 0.386 nan 8.290 nan 0.000 0.509 140 A N -0.507 122.221 122.820 -0.154 0.000 2.346 140 A HA 0.644 4.966 4.320 0.002 0.000 0.255 140 A C 1.140 178.686 177.584 -0.063 0.000 1.113 140 A CA 0.407 52.408 52.037 -0.061 0.000 0.798 140 A CB -0.245 18.754 19.000 -0.003 0.000 1.073 140 A HN 1.411 nan 8.150 nan 0.000 0.502 141 G N -0.548 108.237 108.800 -0.024 0.000 2.569 141 G HA2 0.411 4.373 3.960 0.002 0.000 0.249 141 G HA3 0.411 4.373 3.960 0.002 0.000 0.249 141 G C 0.057 174.938 174.900 -0.032 0.000 1.216 141 G CA -0.492 44.588 45.100 -0.034 0.000 0.845 141 G HN 0.813 nan 8.290 nan 0.000 0.568 142 K N 1.951 122.315 120.400 -0.060 0.000 2.349 142 K HA 0.229 4.550 4.320 0.002 0.000 0.288 142 K C -2.059 174.512 176.600 -0.049 0.000 1.058 142 K CA -1.187 55.067 56.287 -0.055 0.000 0.953 142 K CB 0.577 33.027 32.500 -0.084 0.000 0.997 142 K HN 0.151 nan 8.250 nan 0.000 0.477 143 P HA 0.044 nan 4.420 nan 0.000 0.272 143 P C -0.236 177.081 177.300 0.029 0.000 1.230 143 P CA -0.192 62.922 63.100 0.023 0.000 0.788 143 P CB 0.478 32.194 31.700 0.027 0.000 0.949 144 I N 1.797 122.416 120.570 0.083 0.000 2.683 144 I HA 0.049 4.220 4.170 0.002 0.000 0.286 144 I C 1.051 177.214 176.117 0.077 0.000 1.175 144 I CA 0.912 62.276 61.300 0.107 0.000 1.429 144 I CB -0.186 37.916 38.000 0.170 0.000 1.371 144 I HN 0.476 nan 8.210 nan 0.000 0.569 145 Q N 4.949 124.789 119.800 0.067 0.000 2.804 145 Q HA 0.712 5.053 4.340 0.002 0.000 0.302 145 Q C -0.491 175.547 176.000 0.063 0.000 0.885 145 Q CA -0.706 55.133 55.803 0.060 0.000 0.759 145 Q CB 2.037 30.794 28.738 0.032 0.000 1.465 145 Q HN 0.821 nan 8.270 nan 0.000 0.432 146 G N 0.377 109.216 108.800 0.065 0.000 2.396 146 G HA2 -0.077 3.884 3.960 0.002 0.000 0.254 146 G HA3 -0.077 3.884 3.960 0.002 0.000 0.254 146 G C -0.895 174.076 174.900 0.119 0.000 1.248 146 G CA -0.459 44.684 45.100 0.071 0.000 1.033 146 G HN 0.805 nan 8.290 nan 0.000 0.502 147 S N 0.836 116.639 115.700 0.171 0.000 2.558 147 S HA 0.430 4.902 4.470 0.002 0.000 0.291 147 S C 0.529 175.274 174.600 0.242 0.000 1.306 147 S CA 1.008 59.317 58.200 0.181 0.000 1.056 147 S CB 0.278 63.683 63.200 0.341 0.000 0.836 147 S HN 1.257 nan 8.310 nan 0.000 0.504 148 N N 0.210 118.953 118.700 0.071 0.000 2.525 148 N HA 0.714 5.455 4.740 0.002 0.000 0.270 148 N C -1.616 173.979 175.510 0.142 0.000 1.321 148 N CA -0.936 52.177 53.050 0.106 0.000 0.797 148 N CB 0.896 39.486 38.487 0.171 0.000 1.529 148 N HN 0.429 nan 8.380 nan 0.000 0.491 149 F N 0.537 120.401 119.950 -0.143 0.000 2.689 149 F HA 0.400 4.928 4.527 0.002 0.000 0.332 149 F C -1.712 173.967 175.800 -0.201 0.000 1.209 149 F CA -0.331 57.642 58.000 -0.046 0.000 1.028 149 F CB 1.175 40.175 39.000 -0.000 0.000 1.291 149 F HN 0.573 nan 8.300 nan 0.000 0.500 150 H N 6.765 125.640 119.070 -0.324 0.000 2.505 150 H HA 0.533 5.090 4.556 0.002 0.000 0.338 150 H C -1.619 173.542 175.328 -0.279 0.000 1.057 150 H CA -0.543 55.366 56.048 -0.232 0.000 1.202 150 H CB 2.387 32.124 29.762 -0.041 0.000 1.466 150 H HN 0.651 nan 8.280 nan 0.000 0.499 151 F N 5.124 124.926 119.950 -0.246 0.000 2.615 151 F HA 0.435 4.963 4.527 0.003 0.000 0.312 151 F C -2.130 173.797 175.800 0.211 0.000 1.119 151 F CA -1.040 56.870 58.000 -0.150 0.000 0.979 151 F CB 1.415 40.129 39.000 -0.477 0.000 1.266 151 F HN 0.415 nan 8.300 nan 0.000 0.444 152 F N 3.294 122.813 119.950 -0.718 0.000 2.645 152 F HA 0.989 5.516 4.527 0.001 0.000 0.310 152 F C -1.604 173.903 175.800 -0.488 0.000 1.102 152 F CA -0.899 56.862 58.000 -0.398 0.000 0.952 152 F CB 1.406 40.395 39.000 -0.017 0.000 1.326 152 F HN 0.771 nan 8.300 nan 0.000 0.456 153 A N 1.716 124.526 122.820 -0.016 0.000 2.549 153 A HA 0.822 5.143 4.320 0.002 0.000 0.297 153 A C -2.133 175.579 177.584 0.213 0.000 1.061 153 A CA -0.854 51.180 52.037 -0.005 0.000 0.690 153 A CB 1.823 20.825 19.000 0.004 0.000 1.287 153 A HN 1.054 nan 8.150 nan 0.000 0.402 154 V N 0.765 120.791 119.914 0.188 0.000 2.638 154 V HA 0.875 4.996 4.120 0.002 0.000 0.306 154 V C 0.448 176.601 176.094 0.099 0.000 1.052 154 V CA 0.273 62.662 62.300 0.148 0.000 0.885 154 V CB 1.693 33.642 31.823 0.211 0.000 0.999 154 V HN 1.637 nan 8.190 nan 0.000 0.424 155 G N 1.970 110.822 108.800 0.087 0.000 2.677 155 G HA2 0.538 4.499 3.960 0.002 0.000 0.291 155 G HA3 0.538 4.499 3.960 0.002 0.000 0.291 155 G C 0.277 175.245 174.900 0.113 0.000 1.435 155 G CA 0.059 45.206 45.100 0.078 0.000 0.826 155 G HN 0.931 nan 8.290 nan 0.000 0.491 156 G N -0.984 107.871 108.800 0.091 0.000 3.181 156 G HA2 0.489 4.450 3.960 0.002 0.000 0.219 156 G HA3 0.489 4.450 3.960 0.002 0.000 0.219 156 G C 0.291 175.280 174.900 0.147 0.000 1.182 156 G CA 0.677 45.849 45.100 0.120 0.000 0.791 156 G HN 0.937 nan 8.290 nan 0.000 0.537 157 E N -1.332 118.918 120.200 0.084 0.000 2.422 157 E HA 0.318 4.669 4.350 0.002 0.000 0.280 157 E C -3.310 172.923 176.600 -0.612 0.000 1.091 157 E CA -2.165 54.127 56.400 -0.180 0.000 0.849 157 E CB 0.434 30.052 29.700 -0.136 0.000 1.353 157 E HN -0.148 nan 8.360 nan 0.000 0.449 158 P HA 0.029 nan 4.420 nan 0.000 0.266 158 P C -0.549 176.484 177.300 -0.444 0.000 1.195 158 P CA -0.406 62.147 63.100 -0.912 0.000 0.768 158 P CB 0.285 31.550 31.700 -0.724 0.000 0.838 159 L N 2.992 124.014 121.223 -0.336 0.000 2.455 159 L HA 0.077 4.418 4.340 0.002 0.000 0.272 159 L C 0.172 176.852 176.870 -0.317 0.000 1.174 159 L CA 0.576 55.271 54.840 -0.242 0.000 0.869 159 L CB -0.282 41.677 42.059 -0.168 0.000 1.130 159 L HN 0.327 nan 8.230 nan 0.000 0.474 160 E N 5.490 125.545 120.200 -0.242 0.000 2.259 160 E HA 0.469 4.820 4.350 0.002 0.000 0.281 160 E C -0.987 175.457 176.600 -0.260 0.000 1.027 160 E CA -0.318 55.937 56.400 -0.242 0.000 0.838 160 E CB 1.154 30.764 29.700 -0.149 0.000 1.066 160 E HN 0.555 nan 8.360 nan 0.000 0.401 161 L N 2.250 123.299 121.223 -0.289 0.000 2.333 161 L HA 0.465 4.806 4.340 0.002 0.000 0.269 161 L C -0.481 176.398 176.870 0.015 0.000 1.010 161 L CA -1.086 53.618 54.840 -0.227 0.000 0.818 161 L CB 1.737 43.521 42.059 -0.458 0.000 1.306 161 L HN 0.414 nan 8.230 nan 0.000 0.430 162 Q N 0.637 120.526 119.800 0.148 0.000 2.340 162 Q HA 0.589 4.930 4.340 0.002 0.000 0.268 162 Q C -0.599 175.576 176.000 0.290 0.000 1.031 162 Q CA -0.388 55.550 55.803 0.226 0.000 0.804 162 Q CB 2.202 30.992 28.738 0.086 0.000 1.286 162 Q HN 0.691 nan 8.270 nan 0.000 0.448 163 G N 1.958 110.888 108.800 0.217 0.000 2.370 163 G HA2 0.568 4.530 3.960 0.002 0.000 0.272 163 G HA3 0.568 4.530 3.960 0.002 0.000 0.272 163 G C -1.112 173.676 174.900 -0.186 0.000 1.208 163 G CA -0.302 44.601 45.100 -0.328 0.000 0.856 163 G HN 0.501 nan 8.290 nan 0.000 0.500 164 V N 3.232 122.983 119.914 -0.271 0.000 2.808 164 V HA 0.436 4.557 4.120 0.002 0.000 0.308 164 V C -0.936 175.039 176.094 -0.198 0.000 1.099 164 V CA -0.851 61.351 62.300 -0.163 0.000 0.920 164 V CB 1.850 33.610 31.823 -0.104 0.000 1.014 164 V HN 0.556 nan 8.190 nan 0.000 0.425 165 L N 2.516 123.670 121.223 -0.115 0.000 2.346 165 L HA 0.746 5.088 4.340 0.002 0.000 0.276 165 L C 1.046 177.919 176.870 0.005 0.000 1.006 165 L CA 0.241 55.046 54.840 -0.059 0.000 0.817 165 L CB 1.693 43.747 42.059 -0.007 0.000 1.272 165 L HN 0.739 nan 8.230 nan 0.000 0.421 166 A N 2.923 125.758 122.820 0.024 0.000 1.897 166 A HA -0.021 4.300 4.320 0.002 0.000 0.215 166 A C 0.766 178.418 177.584 0.114 0.000 1.181 166 A CA 1.125 53.195 52.037 0.056 0.000 0.620 166 A CB -0.283 18.751 19.000 0.056 0.000 0.821 166 A HN 0.685 nan 8.150 nan 0.000 0.443 167 N N -1.061 117.714 118.700 0.125 0.000 2.540 167 N HA 0.306 5.047 4.740 0.002 0.000 0.275 167 N C -0.018 175.545 175.510 0.089 0.000 1.053 167 N CA -0.756 52.379 53.050 0.142 0.000 0.876 167 N CB 0.892 39.500 38.487 0.201 0.000 1.284 167 N HN 0.292 nan 8.380 nan 0.000 0.518 168 Y N 2.622 122.936 120.300 0.023 0.000 2.574 168 Y HA 0.207 4.759 4.550 0.002 0.000 0.294 168 Y C 0.864 176.776 175.900 0.019 0.000 1.142 168 Y CA 0.761 58.870 58.100 0.016 0.000 1.314 168 Y CB 0.123 38.586 38.460 0.005 0.000 0.991 168 Y HN 0.383 nan 8.280 nan 0.000 0.555 169 R N 0.376 120.547 120.500 -0.548 0.000 2.359 169 R HA 0.171 4.513 4.340 0.002 0.000 0.231 169 R C 0.089 176.242 176.300 -0.246 0.000 0.913 169 R CA 0.137 55.949 56.100 -0.479 0.000 1.075 169 R CB 0.055 30.023 30.300 -0.555 0.000 1.087 169 R HN 0.127 nan 8.270 nan 0.000 0.515 170 T N 1.769 116.189 114.554 -0.223 0.000 2.928 170 T HA 0.034 4.385 4.350 0.002 0.000 0.305 170 T C 0.145 174.601 174.700 -0.407 0.000 1.035 170 T CA 0.395 62.272 62.100 -0.371 0.000 1.145 170 T CB 0.647 69.145 68.868 -0.617 0.000 0.963 170 T HN 0.038 nan 8.240 nan 0.000 0.545 171 K N 3.333 123.518 120.400 -0.360 0.000 2.257 171 K HA 0.251 4.573 4.320 0.002 0.000 0.270 171 K C -0.800 175.659 176.600 -0.236 0.000 1.098 171 K CA -0.338 55.819 56.287 -0.216 0.000 0.943 171 K CB 0.333 32.758 32.500 -0.124 0.000 1.316 171 K HN 0.511 nan 8.250 nan 0.000 0.447 172 Y N 3.236 123.519 120.300 -0.029 0.000 2.346 172 Y HA 0.125 4.676 4.550 0.002 0.000 0.330 172 Y C -1.345 174.549 175.900 -0.011 0.000 1.178 172 Y CA -1.933 56.155 58.100 -0.020 0.000 1.331 172 Y CB 0.045 38.489 38.460 -0.027 0.000 1.253 172 Y HN 0.506 nan 8.280 nan 0.000 0.529 173 P HA 0.250 nan 4.420 nan 0.000 0.274 173 P C -0.998 176.346 177.300 0.073 0.000 1.256 173 P CA -0.513 62.638 63.100 0.085 0.000 0.795 173 P CB 0.752 32.498 31.700 0.077 0.000 1.038 174 A N 0.978 123.825 122.820 0.044 0.000 2.371 174 A HA 0.290 4.612 4.320 0.002 0.000 0.257 174 A C 0.512 178.109 177.584 0.022 0.000 1.089 174 A CA -0.020 52.034 52.037 0.028 0.000 0.794 174 A CB -0.130 18.883 19.000 0.020 0.000 1.029 174 A HN 0.611 nan 8.150 nan 0.000 0.488 175 Q N -1.637 118.166 119.800 0.006 0.000 2.422 175 Q HA -0.122 4.219 4.340 0.002 0.000 0.217 175 Q C 0.093 176.083 176.000 -0.018 0.000 0.649 175 Q CA 1.429 57.231 55.803 -0.002 0.000 1.316 175 Q CB -2.830 25.916 28.738 0.014 0.000 1.159 175 Q HN 1.488 nan 8.270 nan 0.000 0.896 176 T N -3.360 111.176 114.554 -0.031 0.000 2.903 176 T HA 0.738 5.090 4.350 0.002 0.000 0.299 176 T C -0.164 174.455 174.700 -0.134 0.000 1.093 176 T CA -0.656 61.400 62.100 -0.072 0.000 1.002 176 T CB 2.808 71.667 68.868 -0.014 0.000 1.127 176 T HN -0.044 nan 8.240 nan 0.000 0.488 177 V N 3.326 123.071 119.914 -0.281 0.000 2.294 177 V HA 0.592 4.713 4.120 0.002 0.000 0.272 177 V C 0.742 176.849 176.094 0.023 0.000 1.027 177 V CA -0.455 61.664 62.300 -0.302 0.000 0.823 177 V CB 0.266 31.601 31.823 -0.814 0.000 1.030 177 V HN 1.257 nan 8.190 nan 0.000 0.457 178 T N 3.174 117.771 114.554 0.072 0.000 2.940 178 T HA 0.692 5.044 4.350 0.002 0.000 0.288 178 T C -2.965 171.759 174.700 0.041 0.000 1.045 178 T CA -2.566 59.532 62.100 -0.003 0.000 1.018 178 T CB 1.884 70.472 68.868 -0.467 0.000 1.151 178 T HN 0.317 nan 8.240 nan 0.000 0.529 179 P HA 0.164 nan 4.420 nan 0.000 0.263 179 P C -0.349 176.860 177.300 -0.151 0.000 1.195 179 P CA -0.115 62.719 63.100 -0.442 0.000 0.762 179 P CB 0.279 31.264 31.700 -1.191 0.000 0.799 180 K N 3.195 123.649 120.400 0.090 0.000 2.218 180 K HA 0.119 4.440 4.320 0.002 0.000 0.276 180 K C 0.402 177.120 176.600 0.197 0.000 1.022 180 K CA -0.243 56.124 56.287 0.133 0.000 0.946 180 K CB 0.146 32.734 32.500 0.146 0.000 1.000 180 K HN 0.491 nan 8.250 nan 0.000 0.468 181 N N 0.051 118.835 118.700 0.141 0.000 2.725 181 N HA -0.235 4.507 4.740 0.002 0.000 0.251 181 N C -0.645 174.989 175.510 0.207 0.000 1.031 181 N CA 0.297 53.433 53.050 0.144 0.000 0.720 181 N CB -0.820 37.734 38.487 0.111 0.000 0.930 181 N HN 0.703 nan 8.380 nan 0.000 0.543 182 A N 0.612 123.550 122.820 0.196 0.000 2.567 182 A HA 0.361 4.683 4.320 0.002 0.000 0.240 182 A C 1.122 178.858 177.584 0.253 0.000 1.053 182 A CA 1.053 53.228 52.037 0.230 0.000 0.755 182 A CB 0.209 19.300 19.000 0.153 0.000 0.978 182 A HN 0.457 nan 8.150 nan 0.000 0.507 183 T N -1.244 113.402 114.554 0.153 0.000 2.724 183 T HA 0.430 4.781 4.350 0.002 0.000 0.274 183 T C 1.032 175.392 174.700 -0.567 0.000 0.984 183 T CA 0.074 62.126 62.100 -0.080 0.000 1.024 183 T CB 0.448 69.268 68.868 -0.081 0.000 1.320 183 T HN 0.429 nan 8.240 nan 0.000 0.555 184 V N 1.304 120.779 119.914 -0.731 0.000 2.380 184 V HA -0.136 3.985 4.120 0.002 0.000 0.251 184 V C 1.970 177.799 176.094 -0.442 0.000 1.063 184 V CA 2.281 64.084 62.300 -0.829 0.000 1.055 184 V CB -0.711 30.852 31.823 -0.434 0.000 0.657 184 V HN 0.832 nan 8.190 nan 0.000 0.455 185 D N -0.822 119.423 120.400 -0.258 0.000 2.340 185 D HA 0.010 4.652 4.640 0.002 0.000 0.220 185 D C 2.138 178.392 176.300 -0.076 0.000 1.039 185 D CA 0.520 54.434 54.000 -0.142 0.000 0.866 185 D CB 0.279 41.011 40.800 -0.114 0.000 0.913 185 D HN 0.363 nan 8.370 nan 0.000 0.523 186 S N 0.675 116.351 115.700 -0.040 0.000 2.507 186 S HA -0.091 4.380 4.470 0.002 0.000 0.235 186 S C 1.704 176.320 174.600 0.027 0.000 0.988 186 S CA 0.580 58.830 58.200 0.083 0.000 0.944 186 S CB 0.060 63.363 63.200 0.173 0.000 0.762 186 S HN 0.372 nan 8.310 nan 0.000 0.526 187 Q N 0.344 120.140 119.800 -0.006 0.000 2.424 187 Q HA 0.043 4.384 4.340 0.002 0.000 0.204 187 Q C 1.493 177.480 176.000 -0.021 0.000 0.933 187 Q CA 0.314 56.117 55.803 -0.000 0.000 0.929 187 Q CB 0.228 28.976 28.738 0.017 0.000 1.037 187 Q HN 0.728 nan 8.270 nan 0.000 0.511 188 Q N -1.173 118.609 119.800 -0.031 0.000 3.082 188 Q HA 0.344 4.685 4.340 0.002 0.000 0.211 188 Q C -0.282 175.704 176.000 -0.024 0.000 1.155 188 Q CA -0.813 54.972 55.803 -0.030 0.000 0.396 188 Q CB 0.432 29.148 28.738 -0.036 0.000 5.496 188 Q HN -0.033 nan 8.270 nan 0.000 0.293 189 M N 2.161 121.743 119.600 -0.029 0.000 2.105 189 M HA 0.326 4.807 4.480 0.002 0.000 0.350 189 M C -1.091 175.180 176.300 -0.049 0.000 1.308 189 M CA 0.119 55.402 55.300 -0.028 0.000 1.108 189 M CB -0.189 32.394 32.600 -0.028 0.000 1.622 189 M HN 0.656 nan 8.290 nan 0.000 0.468 190 N N 1.549 120.218 118.700 -0.053 0.000 2.617 190 N HA 0.160 4.902 4.740 0.002 0.000 0.263 190 N C 0.623 176.023 175.510 -0.184 0.000 1.074 190 N CA -0.075 52.885 53.050 -0.151 0.000 0.841 190 N CB 1.026 39.372 38.487 -0.235 0.000 1.221 190 N HN 0.659 nan 8.380 nan 0.000 0.529 191 T N -0.543 113.935 114.554 -0.125 0.000 3.155 191 T HA -0.061 4.290 4.350 0.002 0.000 0.264 191 T C 0.798 175.443 174.700 -0.092 0.000 1.160 191 T CA 0.714 62.767 62.100 -0.077 0.000 1.075 191 T CB 0.003 68.840 68.868 -0.052 0.000 0.921 191 T HN 0.360 nan 8.240 nan 0.000 0.533 192 D N 1.044 121.322 120.400 -0.204 0.000 2.234 192 D HA -0.040 4.601 4.640 0.002 0.000 0.205 192 D C 0.448 176.713 176.300 -0.060 0.000 0.962 192 D CA 0.740 54.638 54.000 -0.170 0.000 0.855 192 D CB -0.214 40.441 40.800 -0.240 0.000 0.951 192 D HN 0.529 nan 8.370 nan 0.000 0.500 193 H N 1.770 120.878 119.070 0.064 0.000 2.998 193 H HA 0.174 4.731 4.556 0.002 0.000 0.241 193 H C 0.256 175.733 175.328 0.247 0.000 1.852 193 H CA 0.232 56.366 56.048 0.144 0.000 1.419 193 H CB -0.383 29.390 29.762 0.019 0.000 1.793 193 H HN -0.131 nan 8.280 nan 0.000 0.553 194 K N 1.220 121.788 120.400 0.279 0.000 2.156 194 K HA 0.834 5.155 4.320 0.002 0.000 0.254 194 K C 0.002 176.649 176.600 0.078 0.000 0.950 194 K CA -0.796 55.588 56.287 0.163 0.000 0.849 194 K CB 3.053 35.587 32.500 0.057 0.000 1.100 194 K HN 0.480 nan 8.250 nan 0.000 0.434 195 A N 0.590 123.341 122.820 -0.116 0.000 2.536 195 A HA 0.677 4.998 4.320 0.002 0.000 0.293 195 A C -1.327 176.015 177.584 -0.405 0.000 1.119 195 A CA -0.668 51.178 52.037 -0.318 0.000 0.654 195 A CB 1.148 19.730 19.000 -0.696 0.000 1.291 195 A HN 0.446 nan 8.150 nan 0.000 0.439 196 V N -1.919 117.720 119.914 -0.459 0.000 2.876 196 V HA 0.787 4.908 4.120 0.002 0.000 0.312 196 V C -0.682 174.945 176.094 -0.778 0.000 1.085 196 V CA -0.795 61.200 62.300 -0.508 0.000 0.945 196 V CB 1.597 33.217 31.823 -0.338 0.000 1.017 196 V HN 1.302 nan 8.190 nan 0.000 0.428 197 L N 4.581 125.343 121.223 -0.768 0.000 2.404 197 L HA 0.480 4.821 4.340 0.002 0.000 0.277 197 L C 0.606 177.221 176.870 -0.425 0.000 1.184 197 L CA 0.624 54.969 54.840 -0.825 0.000 1.013 197 L CB -0.509 41.182 42.059 -0.613 0.000 1.318 197 L HN 0.951 nan 8.230 nan 0.000 0.435 198 D N 0.810 121.036 120.400 -0.291 0.000 2.433 198 D HA 0.131 4.772 4.640 0.002 0.000 0.211 198 D C 0.204 176.551 176.300 0.080 0.000 1.114 198 D CA -0.073 53.893 54.000 -0.057 0.000 0.837 198 D CB 0.251 41.023 40.800 -0.047 0.000 0.984 198 D HN 0.199 nan 8.370 nan 0.000 0.505 199 K N 0.664 121.157 120.400 0.156 0.000 2.482 199 K HA 0.361 4.682 4.320 0.002 0.000 0.251 199 K C -1.834 174.884 176.600 0.197 0.000 0.936 199 K CA -0.633 55.765 56.287 0.185 0.000 0.791 199 K CB 2.166 34.782 32.500 0.193 0.000 1.213 199 K HN -0.159 nan 8.250 nan 0.000 0.428 200 D N 2.402 122.885 120.400 0.138 0.000 2.345 200 D HA 0.142 4.783 4.640 0.002 0.000 0.247 200 D C -0.161 176.219 176.300 0.132 0.000 1.108 200 D CA 0.812 54.894 54.000 0.138 0.000 0.894 200 D CB 0.442 41.304 40.800 0.104 0.000 1.203 200 D HN 0.721 nan 8.370 nan 0.000 0.430 201 N N 1.801 120.589 118.700 0.146 0.000 2.725 201 N HA -0.313 4.429 4.740 0.002 0.000 0.251 201 N C -0.385 175.185 175.510 0.100 0.000 1.031 201 N CA 0.436 53.557 53.050 0.119 0.000 0.720 201 N CB -0.732 37.807 38.487 0.087 0.000 0.930 201 N HN 0.422 nan 8.380 nan 0.000 0.543 202 A N -0.312 122.585 122.820 0.129 0.000 1.895 202 A HA 0.195 4.517 4.320 0.002 0.000 0.198 202 A C -0.236 177.310 177.584 -0.062 0.000 1.709 202 A CA 0.023 52.063 52.037 0.004 0.000 1.194 202 A CB 0.192 19.149 19.000 -0.071 0.000 1.260 202 A HN 0.295 nan 8.150 nan 0.000 0.441 203 Y N 1.768 122.110 120.300 0.071 0.000 2.477 203 Y HA 0.423 4.975 4.550 0.003 0.000 0.349 203 Y C -2.581 173.492 175.900 0.290 0.000 0.977 203 Y CA -2.854 55.320 58.100 0.123 0.000 1.214 203 Y CB 0.196 38.580 38.460 -0.127 0.000 1.124 203 Y HN 0.156 nan 8.280 nan 0.000 0.521 204 P HA -0.030 nan 4.420 nan 0.000 0.267 204 P C 0.861 178.312 177.300 0.252 0.000 1.205 204 P CA 0.167 63.386 63.100 0.198 0.000 0.765 204 P CB 1.092 32.815 31.700 0.037 0.000 0.828 205 V N 4.104 124.061 119.914 0.071 0.000 2.332 205 V HA -0.266 3.855 4.120 0.002 0.000 0.248 205 V C 2.041 178.082 176.094 -0.089 0.000 1.055 205 V CA 2.395 64.638 62.300 -0.095 0.000 1.038 205 V CB -1.408 30.198 31.823 -0.362 0.000 0.651 205 V HN 0.682 nan 8.190 nan 0.000 0.450 206 E N -1.004 119.128 120.200 -0.113 0.000 2.516 206 E HA -0.151 4.201 4.350 0.002 0.000 0.199 206 E C 1.789 178.288 176.600 -0.169 0.000 1.069 206 E CA 1.323 57.640 56.400 -0.138 0.000 0.876 206 E CB -0.391 29.278 29.700 -0.052 0.000 0.843 206 E HN 0.630 nan 8.360 nan 0.000 0.530 207 C N -0.516 118.651 119.300 -0.223 0.000 2.820 207 C HA 0.279 4.741 4.460 0.002 0.000 0.323 207 C C 0.031 174.609 174.990 -0.687 0.000 1.279 207 C CA -0.592 58.086 59.018 -0.567 0.000 1.790 207 C CB -0.682 26.523 27.740 -0.892 0.000 2.328 207 C HN 0.472 nan 8.230 nan 0.000 0.579 208 W N 0.351 121.621 121.300 -0.051 0.000 2.844 208 W HA 0.621 5.282 4.660 0.002 0.000 0.340 208 W C -0.515 175.948 176.519 -0.093 0.000 1.093 208 W CA -0.703 56.593 57.345 -0.082 0.000 1.212 208 W CB 1.010 30.395 29.460 -0.125 0.000 1.422 208 W HN -0.113 nan 8.180 nan 0.000 0.515 209 V N -0.148 119.820 119.914 0.090 0.000 3.001 209 V HA 0.723 4.845 4.120 0.002 0.000 0.314 209 V C -2.580 173.420 176.094 -0.157 0.000 1.099 209 V CA -3.427 58.842 62.300 -0.053 0.000 0.989 209 V CB 1.698 33.476 31.823 -0.076 0.000 1.040 209 V HN 0.327 nan 8.190 nan 0.000 0.434 210 P HA 0.134 nan 4.420 nan 0.000 0.268 210 P C -0.961 176.175 177.300 -0.273 0.000 1.204 210 P CA 0.406 63.228 63.100 -0.462 0.000 0.768 210 P CB 0.489 31.556 31.700 -1.056 0.000 0.842 211 D N 4.409 124.711 120.400 -0.164 0.000 2.339 211 D HA 0.117 4.758 4.640 0.002 0.000 0.241 211 D C -1.329 175.001 176.300 0.049 0.000 1.183 211 D CA -2.389 51.588 54.000 -0.037 0.000 0.859 211 D CB 0.707 41.489 40.800 -0.030 0.000 1.067 211 D HN 0.180 nan 8.370 nan 0.000 0.484 212 P HA -0.085 nan 4.420 nan 0.000 0.229 212 P C 0.893 178.238 177.300 0.075 0.000 1.160 212 P CA 0.501 63.692 63.100 0.151 0.000 0.777 212 P CB 0.151 31.931 31.700 0.134 0.000 0.814 213 S N -2.213 113.514 115.700 0.045 0.000 2.603 213 S HA 0.118 4.589 4.470 0.002 0.000 0.220 213 S C 1.008 175.617 174.600 0.015 0.000 0.967 213 S CA 0.051 58.265 58.200 0.023 0.000 0.920 213 S CB -0.316 62.892 63.200 0.013 0.000 0.773 213 S HN 0.129 nan 8.310 nan 0.000 0.529 214 K N 0.206 120.619 120.400 0.021 0.000 1.761 214 K HA 0.420 4.742 4.320 0.002 0.000 0.275 214 K C -0.503 176.113 176.600 0.026 0.000 0.950 214 K CA -0.983 55.309 56.287 0.007 0.000 0.951 214 K CB 0.070 32.561 32.500 -0.016 0.000 2.864 214 K HN -0.050 nan 8.250 nan 0.000 1.032 215 N N 1.729 120.436 118.700 0.012 0.000 2.754 215 N HA -0.194 4.548 4.740 0.002 0.000 0.248 215 N C 0.424 175.944 175.510 0.017 0.000 1.093 215 N CA 1.022 54.092 53.050 0.034 0.000 0.699 215 N CB -0.811 37.762 38.487 0.142 0.000 1.016 215 N HN 0.653 nan 8.380 nan 0.000 0.552 216 E N 0.250 120.449 120.200 -0.003 0.000 2.265 216 E HA -0.122 4.229 4.350 0.002 0.000 0.196 216 E C 0.975 177.568 176.600 -0.010 0.000 0.996 216 E CA 0.999 57.392 56.400 -0.011 0.000 0.832 216 E CB 0.084 29.777 29.700 -0.011 0.000 0.756 216 E HN 0.277 nan 8.360 nan 0.000 0.491 217 N N -0.187 118.508 118.700 -0.008 0.000 2.234 217 N HA 0.086 4.827 4.740 0.002 0.000 0.227 217 N C -1.490 174.025 175.510 0.007 0.000 1.151 217 N CA 0.076 53.126 53.050 -0.001 0.000 0.865 217 N CB 0.996 39.481 38.487 -0.003 0.000 1.066 217 N HN -0.106 nan 8.380 nan 0.000 0.515 218 T N 0.214 114.772 114.554 0.007 0.000 2.909 218 T HA 0.488 4.839 4.350 0.002 0.000 0.299 218 T C -1.039 173.651 174.700 -0.017 0.000 1.073 218 T CA -0.732 61.381 62.100 0.022 0.000 0.999 218 T CB 1.692 70.587 68.868 0.045 0.000 1.098 218 T HN -0.089 nan 8.240 nan 0.000 0.477 219 R N 2.433 122.910 120.500 -0.038 0.000 2.387 219 R HA 0.548 4.889 4.340 0.002 0.000 0.314 219 R C -1.233 174.870 176.300 -0.330 0.000 0.958 219 R CA -0.750 55.216 56.100 -0.224 0.000 0.846 219 R CB 1.086 31.333 30.300 -0.088 0.000 1.147 219 R HN 0.812 nan 8.270 nan 0.000 0.447 220 Y N -0.161 119.709 120.300 -0.716 0.000 2.545 220 Y HA 0.808 5.360 4.550 0.004 0.000 0.348 220 Y C -1.330 173.861 175.900 -1.182 0.000 1.002 220 Y CA -1.915 55.722 58.100 -0.771 0.000 1.039 220 Y CB 1.538 39.851 38.460 -0.245 0.000 1.271 220 Y HN 0.356 nan 8.280 nan 0.000 0.467 221 F N 1.024 120.726 119.950 -0.414 0.000 2.588 221 F HA 0.772 5.300 4.527 0.001 0.000 0.318 221 F C 0.083 175.820 175.800 -0.104 0.000 1.155 221 F CA -0.988 56.839 58.000 -0.289 0.000 0.967 221 F CB 2.491 41.186 39.000 -0.508 0.000 1.236 221 F HN 0.961 nan 8.300 nan 0.000 0.455 222 G N 0.611 109.642 108.800 0.386 0.000 2.696 222 G HA2 0.652 4.613 3.960 0.002 0.000 0.295 222 G HA3 0.652 4.613 3.960 0.002 0.000 0.295 222 G C -1.763 173.359 174.900 0.370 0.000 1.398 222 G CA -0.881 44.469 45.100 0.417 0.000 0.920 222 G HN 0.462 nan 8.290 nan 0.000 0.492 223 T N 0.698 115.429 114.554 0.295 0.000 2.928 223 T HA 0.417 4.769 4.350 0.002 0.000 0.296 223 T C -1.577 173.432 174.700 0.516 0.000 1.000 223 T CA -0.295 62.018 62.100 0.356 0.000 0.989 223 T CB 1.353 70.366 68.868 0.241 0.000 1.005 223 T HN 0.498 nan 8.240 nan 0.000 0.442 224 Y N 2.713 123.273 120.300 0.432 0.000 2.330 224 Y HA 0.587 5.138 4.550 0.002 0.000 0.336 224 Y C -0.347 175.692 175.900 0.232 0.000 1.036 224 Y CA -0.421 57.908 58.100 0.382 0.000 1.125 224 Y CB 1.170 39.757 38.460 0.211 0.000 1.194 224 Y HN 0.569 nan 8.280 nan 0.000 0.469 225 T N 5.174 119.381 114.554 -0.579 0.000 2.840 225 T HA 0.596 4.947 4.350 0.002 0.000 0.287 225 T C -0.175 174.061 174.700 -0.774 0.000 0.991 225 T CA -0.606 61.202 62.100 -0.486 0.000 0.964 225 T CB 1.219 70.009 68.868 -0.130 0.000 0.954 225 T HN 0.951 nan 8.240 nan 0.000 0.438 226 G N 0.571 109.075 108.800 -0.493 0.000 2.416 226 G HA2 0.750 4.711 3.960 0.002 0.000 0.329 226 G HA3 0.750 4.711 3.960 0.002 0.000 0.329 226 G C -0.138 174.760 174.900 -0.004 0.000 1.173 226 G CA -0.762 44.240 45.100 -0.163 0.000 0.929 226 G HN 1.085 nan 8.290 nan 0.000 0.475 227 G N 1.362 110.191 108.800 0.047 0.000 2.634 227 G HA2 0.226 4.187 3.960 0.002 0.000 0.568 227 G HA3 0.226 4.187 3.960 0.002 0.000 0.568 227 G C 0.351 175.276 174.900 0.043 0.000 1.495 227 G CA 0.195 45.323 45.100 0.046 0.000 0.903 227 G HN 0.806 nan 8.290 nan 0.000 0.646 228 E N 0.889 121.109 120.200 0.033 0.000 2.347 228 E HA -0.067 4.285 4.350 0.002 0.000 0.196 228 E C 0.707 177.312 176.600 0.008 0.000 1.008 228 E CA 0.849 57.258 56.400 0.015 0.000 0.852 228 E CB 0.098 29.795 29.700 -0.006 0.000 0.783 228 E HN 0.355 nan 8.360 nan 0.000 0.505 229 N N 0.895 119.603 118.700 0.014 0.000 2.204 229 N HA 0.110 4.851 4.740 0.002 0.000 0.219 229 N C -0.473 175.048 175.510 0.018 0.000 1.151 229 N CA -0.097 52.960 53.050 0.011 0.000 0.867 229 N CB 1.306 39.798 38.487 0.008 0.000 1.043 229 N HN -0.051 nan 8.380 nan 0.000 0.516 230 V N 3.631 123.559 119.914 0.024 0.000 2.493 230 V HA 0.076 4.198 4.120 0.002 0.000 0.292 230 V C -2.031 174.082 176.094 0.032 0.000 1.016 230 V CA -0.790 61.525 62.300 0.025 0.000 1.097 230 V CB 0.492 32.327 31.823 0.020 0.000 0.947 230 V HN 0.022 nan 8.190 nan 0.000 0.479 231 P HA 0.259 nan 4.420 nan 0.000 0.282 231 P C -2.466 174.849 177.300 0.024 0.000 1.262 231 P CA -1.523 61.591 63.100 0.024 0.000 0.773 231 P CB 0.023 31.732 31.700 0.015 0.000 0.879 232 P HA 0.043 nan 4.420 nan 0.000 0.268 232 P C -0.776 176.502 177.300 -0.036 0.000 1.204 232 P CA 0.317 63.432 63.100 0.026 0.000 0.768 232 P CB 0.445 32.178 31.700 0.055 0.000 0.842 233 V N 5.002 124.861 119.914 -0.090 0.000 2.409 233 V HA 0.361 4.482 4.120 0.002 0.000 0.290 233 V C 0.019 175.911 176.094 -0.338 0.000 1.017 233 V CA -0.375 61.811 62.300 -0.189 0.000 0.841 233 V CB 1.249 32.987 31.823 -0.142 0.000 1.003 233 V HN 0.372 nan 8.190 nan 0.000 0.426 234 L N 5.195 126.182 121.223 -0.392 0.000 2.406 234 L HA 0.626 4.967 4.340 0.002 0.000 0.272 234 L C -0.601 176.026 176.870 -0.404 0.000 0.980 234 L CA -0.597 54.016 54.840 -0.378 0.000 0.831 234 L CB 1.895 43.825 42.059 -0.217 0.000 1.253 234 L HN 0.585 nan 8.230 nan 0.000 0.406 235 H N 4.613 123.635 119.070 -0.081 0.000 2.463 235 H HA 0.643 5.201 4.556 0.003 0.000 0.332 235 H C -0.461 174.827 175.328 -0.068 0.000 1.127 235 H CA -0.508 55.502 56.048 -0.063 0.000 1.238 235 H CB 2.571 32.297 29.762 -0.059 0.000 1.478 235 H HN 0.539 nan 8.280 nan 0.000 0.499 236 I N -0.780 119.828 120.570 0.064 0.000 2.647 236 I HA 0.692 4.864 4.170 0.002 0.000 0.295 236 I C -0.473 175.645 176.117 0.000 0.000 1.078 236 I CA -0.653 60.653 61.300 0.009 0.000 1.048 236 I CB 2.744 40.738 38.000 -0.011 0.000 1.239 236 I HN 0.462 nan 8.210 nan 0.000 0.421 237 T N 2.261 116.801 114.554 -0.024 0.000 2.831 237 T HA 0.271 4.622 4.350 0.002 0.000 0.333 237 T C -0.908 173.766 174.700 -0.043 0.000 1.684 237 T CA -0.570 61.511 62.100 -0.031 0.000 1.049 237 T CB 1.393 70.241 68.868 -0.034 0.000 1.518 237 T HN 0.927 nan 8.240 nan 0.000 0.491 238 N N 0.533 119.210 118.700 -0.040 0.000 2.234 238 N HA 0.112 4.853 4.740 0.002 0.000 0.227 238 N C 0.965 176.454 175.510 -0.034 0.000 1.151 238 N CA 0.456 53.483 53.050 -0.038 0.000 0.865 238 N CB 0.257 38.721 38.487 -0.038 0.000 1.066 238 N HN 0.638 nan 8.380 nan 0.000 0.515 239 T N -4.360 110.171 114.554 -0.039 0.000 3.044 239 T HA 0.518 4.869 4.350 0.002 0.000 0.260 239 T C 0.533 175.207 174.700 -0.045 0.000 1.019 239 T CA -0.295 61.783 62.100 -0.037 0.000 0.921 239 T CB 0.091 68.939 68.868 -0.034 0.000 1.053 239 T HN 0.253 nan 8.240 nan 0.000 0.533 240 A N 1.420 124.206 122.820 -0.056 0.000 2.274 240 A HA 0.669 4.991 4.320 0.002 0.000 0.309 240 A C -0.040 177.499 177.584 -0.075 0.000 1.226 240 A CA -0.483 51.513 52.037 -0.069 0.000 0.853 240 A CB 0.587 19.537 19.000 -0.085 0.000 1.146 240 A HN 0.336 nan 8.150 nan 0.000 0.518 241 T N 2.021 116.537 114.554 -0.064 0.000 2.841 241 T HA 0.560 4.911 4.350 0.002 0.000 0.283 241 T C -0.231 174.435 174.700 -0.056 0.000 1.000 241 T CA -0.233 61.833 62.100 -0.056 0.000 0.977 241 T CB 1.545 70.395 68.868 -0.030 0.000 0.979 241 T HN 0.552 nan 8.240 nan 0.000 0.446 242 T N 2.529 117.051 114.554 -0.054 0.000 2.794 242 T HA 0.492 4.843 4.350 0.002 0.000 0.280 242 T C 0.103 174.818 174.700 0.026 0.000 0.987 242 T CA -0.513 61.563 62.100 -0.040 0.000 0.993 242 T CB 1.009 69.829 68.868 -0.079 0.000 0.939 242 T HN 0.338 nan 8.240 nan 0.000 0.449 243 V N 5.025 124.964 119.914 0.041 0.000 2.498 243 V HA 0.268 4.390 4.120 0.002 0.000 0.279 243 V C 0.865 177.024 176.094 0.110 0.000 1.048 243 V CA -0.309 62.032 62.300 0.068 0.000 0.967 243 V CB 1.178 33.033 31.823 0.053 0.000 0.988 243 V HN 0.837 nan 8.190 nan 0.000 0.473 244 L N 4.764 126.053 121.223 0.111 0.000 2.693 244 L HA 0.319 4.660 4.340 0.002 0.000 0.235 244 L C 0.308 177.229 176.870 0.085 0.000 1.127 244 L CA 0.081 54.996 54.840 0.126 0.000 0.914 244 L CB 0.047 42.185 42.059 0.130 0.000 1.193 244 L HN 0.470 nan 8.230 nan 0.000 0.502 245 L N 0.905 122.170 121.223 0.071 0.000 2.426 245 L HA 0.108 4.449 4.340 0.002 0.000 0.271 245 L C 0.269 177.162 176.870 0.039 0.000 1.169 245 L CA -0.453 54.417 54.840 0.051 0.000 0.836 245 L CB 0.189 42.276 42.059 0.048 0.000 1.112 245 L HN 0.146 nan 8.230 nan 0.000 0.465 246 D N 1.183 121.597 120.400 0.024 0.000 2.511 246 D HA 0.046 4.687 4.640 0.002 0.000 0.276 246 D C 0.722 177.028 176.300 0.011 0.000 1.220 246 D CA -0.566 53.440 54.000 0.010 0.000 1.077 246 D CB 0.388 41.187 40.800 -0.002 0.000 1.126 246 D HN 0.463 nan 8.370 nan 0.000 0.583 247 E N -0.688 119.514 120.200 0.004 0.000 2.401 247 E HA -0.172 4.180 4.350 0.002 0.000 0.199 247 E C 1.183 177.787 176.600 0.007 0.000 1.023 247 E CA 0.978 57.381 56.400 0.005 0.000 0.859 247 E CB -0.634 29.066 29.700 0.001 0.000 0.780 247 E HN 0.492 nan 8.360 nan 0.000 0.523 248 Q N -0.205 119.599 119.800 0.006 0.000 2.356 248 Q HA 0.224 4.565 4.340 0.002 0.000 0.205 248 Q C 0.982 176.988 176.000 0.010 0.000 0.901 248 Q CA 0.641 56.448 55.803 0.006 0.000 0.938 248 Q CB 0.662 29.402 28.738 0.003 0.000 1.081 248 Q HN 0.419 nan 8.270 nan 0.000 0.517 249 G N 0.750 109.559 108.800 0.015 0.000 2.132 249 G HA2 -0.213 3.748 3.960 0.002 0.000 0.228 249 G HA3 -0.213 3.748 3.960 0.002 0.000 0.228 249 G C -0.148 174.764 174.900 0.021 0.000 1.000 249 G CA 0.193 45.305 45.100 0.021 0.000 0.693 249 G HN 0.185 nan 8.290 nan 0.000 0.515 250 V N 0.277 120.202 119.914 0.018 0.000 2.448 250 V HA 0.818 4.939 4.120 0.002 0.000 0.295 250 V C 1.034 177.143 176.094 0.025 0.000 1.025 250 V CA -0.151 62.159 62.300 0.018 0.000 0.859 250 V CB 1.549 33.378 31.823 0.009 0.000 0.988 250 V HN 0.712 nan 8.190 nan 0.000 0.431 251 G N 4.525 113.345 108.800 0.034 0.000 2.547 251 G HA2 0.580 4.541 3.960 0.002 0.000 0.291 251 G HA3 0.580 4.541 3.960 0.002 0.000 0.291 251 G C -2.850 172.075 174.900 0.042 0.000 1.211 251 G CA -1.718 43.409 45.100 0.045 0.000 0.950 251 G HN 0.543 nan 8.290 nan 0.000 0.504 252 P HA 0.086 nan 4.420 nan 0.000 0.262 252 P C -0.440 176.894 177.300 0.057 0.000 1.182 252 P CA 0.374 63.502 63.100 0.048 0.000 0.761 252 P CB 0.433 32.167 31.700 0.058 0.000 0.795 253 L N 4.051 125.302 121.223 0.048 0.000 2.264 253 L HA 0.305 4.647 4.340 0.002 0.000 0.289 253 L C -0.040 176.872 176.870 0.070 0.000 1.044 253 L CA -0.696 54.176 54.840 0.055 0.000 0.807 253 L CB 0.871 42.947 42.059 0.029 0.000 1.192 253 L HN 0.347 nan 8.230 nan 0.000 0.425 254 C N 3.753 123.115 119.300 0.103 0.000 2.383 254 C HA 0.177 4.638 4.460 0.002 0.000 0.350 254 C C 0.815 175.867 174.990 0.103 0.000 1.173 254 C CA -0.974 58.114 59.018 0.117 0.000 1.645 254 C CB -1.146 26.682 27.740 0.148 0.000 2.221 254 C HN 0.668 nan 8.230 nan 0.000 0.528 255 K N 2.464 122.917 120.400 0.088 0.000 2.350 255 K HA 0.387 4.709 4.320 0.002 0.000 0.279 255 K C 0.962 177.610 176.600 0.080 0.000 1.027 255 K CA 0.520 56.848 56.287 0.069 0.000 0.969 255 K CB 0.424 32.956 32.500 0.052 0.000 0.954 255 K HN 0.838 nan 8.250 nan 0.000 0.474 256 A N 3.391 126.247 122.820 0.060 0.000 2.826 256 A HA -0.213 4.109 4.320 0.002 0.000 0.274 256 A C -0.166 177.456 177.584 0.064 0.000 1.443 256 A CA 0.997 53.068 52.037 0.056 0.000 0.833 256 A CB -1.899 17.135 19.000 0.056 0.000 1.023 256 A HN 1.020 nan 8.150 nan 0.000 0.600 257 D N -1.567 118.887 120.400 0.090 0.000 2.708 257 D HA -0.142 4.499 4.640 0.002 0.000 0.236 257 D C -0.051 176.285 176.300 0.060 0.000 1.146 257 D CA 1.725 55.802 54.000 0.127 0.000 0.662 257 D CB -1.637 39.241 40.800 0.130 0.000 1.059 257 D HN 0.837 nan 8.370 nan 0.000 0.428 258 S N -0.125 115.601 115.700 0.044 0.000 2.521 258 S HA 0.638 5.109 4.470 0.002 0.000 0.295 258 S C -0.460 174.114 174.600 -0.043 0.000 1.098 258 S CA -0.775 57.395 58.200 -0.050 0.000 0.999 258 S CB 2.517 65.687 63.200 -0.051 0.000 1.034 258 S HN 0.247 nan 8.310 nan 0.000 0.483 259 L N 3.812 124.936 121.223 -0.166 0.000 2.313 259 L HA 0.608 4.949 4.340 0.002 0.000 0.283 259 L C -1.860 174.863 176.870 -0.245 0.000 1.013 259 L CA -0.341 54.428 54.840 -0.119 0.000 0.816 259 L CB 0.570 42.550 42.059 -0.132 0.000 1.236 259 L HN 0.620 nan 8.230 nan 0.000 0.419 260 Y N 4.316 124.561 120.300 -0.091 0.000 2.341 260 Y HA 0.610 5.161 4.550 0.002 0.000 0.337 260 Y C -0.024 175.775 175.900 -0.168 0.000 1.014 260 Y CA -0.543 57.489 58.100 -0.114 0.000 1.111 260 Y CB 1.945 40.355 38.460 -0.082 0.000 1.194 260 Y HN 0.477 nan 8.280 nan 0.000 0.462 261 V N 0.185 120.013 119.914 -0.144 0.000 2.540 261 V HA 0.852 4.974 4.120 0.002 0.000 0.302 261 V C -0.573 175.411 176.094 -0.183 0.000 1.035 261 V CA -0.658 61.414 62.300 -0.381 0.000 0.873 261 V CB 1.469 32.645 31.823 -1.078 0.000 0.992 261 V HN 0.682 nan 8.190 nan 0.000 0.428 262 S N 2.664 118.365 115.700 0.002 0.000 2.568 262 S HA 1.023 5.494 4.470 0.002 0.000 0.293 262 S C -0.208 174.649 174.600 0.429 0.000 1.089 262 S CA -0.251 58.087 58.200 0.231 0.000 0.945 262 S CB 1.837 65.213 63.200 0.294 0.000 1.077 262 S HN 1.878 nan 8.310 nan 0.000 0.485 263 A N 1.083 124.210 122.820 0.512 0.000 2.594 263 A HA 0.747 5.068 4.320 0.002 0.000 0.296 263 A C -1.756 176.078 177.584 0.417 0.000 1.061 263 A CA -0.637 51.717 52.037 0.528 0.000 0.689 263 A CB 1.124 20.409 19.000 0.474 0.000 1.280 263 A HN 0.690 nan 8.150 nan 0.000 0.406 264 V N 1.527 121.649 119.914 0.346 0.000 2.686 264 V HA 0.593 4.715 4.120 0.002 0.000 0.306 264 V C -1.249 174.840 176.094 -0.008 0.000 1.065 264 V CA -0.589 61.760 62.300 0.081 0.000 0.894 264 V CB 2.206 33.995 31.823 -0.056 0.000 1.004 264 V HN 0.870 nan 8.190 nan 0.000 0.424 265 D N 4.401 124.772 120.400 -0.049 0.000 2.735 265 D HA 0.343 4.984 4.640 0.002 0.000 0.291 265 D C -0.287 175.880 176.300 -0.221 0.000 1.205 265 D CA -0.068 53.836 54.000 -0.161 0.000 0.777 265 D CB 1.378 42.224 40.800 0.077 0.000 1.234 265 D HN 0.405 nan 8.370 nan 0.000 0.520 266 I N 1.231 121.626 120.570 -0.291 0.000 2.406 266 I HA 0.022 4.194 4.170 0.002 0.000 0.293 266 I C 1.525 177.551 176.117 -0.151 0.000 1.101 266 I CA -0.304 60.901 61.300 -0.159 0.000 1.334 266 I CB 0.715 38.596 38.000 -0.198 0.000 1.421 266 I HN 0.245 nan 8.210 nan 0.000 0.513 267 C N 4.765 124.097 119.300 0.053 0.000 2.495 267 C HA 0.318 4.779 4.460 0.002 0.000 0.275 267 C C 1.371 176.495 174.990 0.224 0.000 1.392 267 C CA 0.638 59.772 59.018 0.194 0.000 1.766 267 C CB -1.311 26.551 27.740 0.203 0.000 1.933 267 C HN 1.072 nan 8.230 nan 0.000 0.519 268 G N -0.576 108.391 108.800 0.277 0.000 2.332 268 G HA2 0.225 4.187 3.960 0.002 0.000 0.265 268 G HA3 0.225 4.187 3.960 0.002 0.000 0.265 268 G C -1.767 173.320 174.900 0.312 0.000 1.329 268 G CA -0.827 44.455 45.100 0.303 0.000 0.949 268 G HN 0.098 nan 8.290 nan 0.000 0.476 269 L N 0.431 121.737 121.223 0.137 0.000 2.322 269 L HA 0.654 4.996 4.340 0.002 0.000 0.281 269 L C -0.548 176.371 176.870 0.081 0.000 1.014 269 L CA -0.761 54.085 54.840 0.011 0.000 0.815 269 L CB 1.881 43.831 42.059 -0.181 0.000 1.247 269 L HN 0.547 nan 8.230 nan 0.000 0.421 270 F N 1.965 121.894 119.950 -0.035 0.000 2.411 270 F HA 0.354 4.882 4.527 0.002 0.000 0.350 270 F C 0.148 175.916 175.800 -0.054 0.000 1.114 270 F CA -0.158 57.825 58.000 -0.027 0.000 1.135 270 F CB 1.185 40.181 39.000 -0.006 0.000 1.120 270 F HN 0.318 nan 8.300 nan 0.000 0.495 271 T N 6.523 120.590 114.554 -0.812 0.000 2.743 271 T HA 0.236 4.588 4.350 0.002 0.000 0.292 271 T C -0.122 174.060 174.700 -0.864 0.000 0.972 271 T CA -0.742 60.986 62.100 -0.619 0.000 0.967 271 T CB 0.233 68.880 68.868 -0.367 0.000 0.926 271 T HN 0.520 nan 8.240 nan 0.000 0.459 272 N N 1.700 120.116 118.700 -0.473 0.000 2.399 272 N HA 0.090 4.832 4.740 0.002 0.000 0.250 272 N C 1.494 176.898 175.510 -0.176 0.000 1.272 272 N CA -0.072 52.832 53.050 -0.243 0.000 0.928 272 N CB 0.890 39.364 38.487 -0.022 0.000 1.158 272 N HN 0.479 nan 8.380 nan 0.000 0.463 273 T N 0.005 114.505 114.554 -0.091 0.000 2.737 273 T HA -0.184 4.167 4.350 0.002 0.000 0.269 273 T C 1.901 176.564 174.700 -0.061 0.000 1.040 273 T CA 1.911 63.971 62.100 -0.068 0.000 1.142 273 T CB -0.256 68.595 68.868 -0.027 0.000 0.861 273 T HN 0.700 nan 8.240 nan 0.000 0.456 274 S N 0.322 115.993 115.700 -0.049 0.000 2.515 274 S HA 0.278 4.750 4.470 0.002 0.000 0.231 274 S C 1.946 176.513 174.600 -0.055 0.000 0.987 274 S CA 0.875 59.051 58.200 -0.041 0.000 0.936 274 S CB -0.301 62.883 63.200 -0.026 0.000 0.766 274 S HN 0.804 nan 8.310 nan 0.000 0.528 275 G N 0.865 109.617 108.800 -0.080 0.000 2.213 275 G HA2 -0.232 3.730 3.960 0.002 0.000 0.226 275 G HA3 -0.232 3.730 3.960 0.002 0.000 0.226 275 G C 0.277 175.120 174.900 -0.096 0.000 0.992 275 G CA 0.097 45.142 45.100 -0.091 0.000 0.632 275 G HN 1.203 nan 8.290 nan 0.000 0.511 276 T N -0.504 114.003 114.554 -0.079 0.000 2.918 276 T HA 0.624 4.975 4.350 0.002 0.000 0.302 276 T C -0.033 174.614 174.700 -0.089 0.000 1.045 276 T CA 0.195 62.252 62.100 -0.071 0.000 1.114 276 T CB 1.875 70.720 68.868 -0.038 0.000 0.965 276 T HN 0.540 nan 8.240 nan 0.000 0.540 277 Q N 1.106 120.846 119.800 -0.100 0.000 2.433 277 Q HA 0.527 4.868 4.340 0.002 0.000 0.279 277 Q C -0.926 175.010 176.000 -0.107 0.000 1.105 277 Q CA -1.100 54.631 55.803 -0.121 0.000 0.815 277 Q CB 2.555 31.177 28.738 -0.194 0.000 1.403 277 Q HN 0.847 nan 8.270 nan 0.000 0.435 278 Q N 0.132 119.899 119.800 -0.055 0.000 2.340 278 Q HA 0.375 4.717 4.340 0.002 0.000 0.276 278 Q C -1.432 174.571 176.000 0.006 0.000 1.048 278 Q CA -0.871 54.907 55.803 -0.041 0.000 0.832 278 Q CB 1.292 30.082 28.738 0.087 0.000 1.373 278 Q HN 0.528 nan 8.270 nan 0.000 0.409 279 W N 1.605 122.959 121.300 0.090 0.000 2.231 279 W HA 0.220 4.881 4.660 0.002 0.000 0.341 279 W C 0.401 176.968 176.519 0.079 0.000 1.298 279 W CA 0.172 57.566 57.345 0.081 0.000 1.266 279 W CB 0.468 29.966 29.460 0.063 0.000 1.172 279 W HN 0.521 nan 8.180 nan 0.000 0.568 280 K N 2.033 122.644 120.400 0.352 0.000 2.221 280 K HA 0.720 5.041 4.320 0.002 0.000 0.258 280 K C -0.189 176.514 176.600 0.171 0.000 0.944 280 K CA -0.465 55.946 56.287 0.207 0.000 0.823 280 K CB 1.339 33.940 32.500 0.169 0.000 1.113 280 K HN 0.516 nan 8.250 nan 0.000 0.431 281 G N 2.839 111.708 108.800 0.115 0.000 2.569 281 G HA2 0.722 4.683 3.960 0.002 0.000 0.300 281 G HA3 0.722 4.683 3.960 0.002 0.000 0.300 281 G C -1.570 173.379 174.900 0.080 0.000 1.269 281 G CA -0.762 44.389 45.100 0.085 0.000 0.959 281 G HN 0.507 nan 8.290 nan 0.000 0.478 282 L N 0.466 121.742 121.223 0.089 0.000 2.371 282 L HA 0.470 4.812 4.340 0.002 0.000 0.262 282 L C -2.330 174.604 176.870 0.106 0.000 1.006 282 L CA -2.091 52.803 54.840 0.091 0.000 0.818 282 L CB 3.141 45.258 42.059 0.096 0.000 1.354 282 L HN 0.308 nan 8.230 nan 0.000 0.415 283 P HA 0.226 nan 4.420 nan 0.000 0.272 283 P C -1.371 176.028 177.300 0.165 0.000 1.240 283 P CA -0.443 62.752 63.100 0.159 0.000 0.791 283 P CB 0.566 32.373 31.700 0.179 0.000 0.978 284 R N 0.839 121.453 120.500 0.190 0.000 2.628 284 R HA 0.438 4.780 4.340 0.002 0.000 0.288 284 R C -1.629 174.706 176.300 0.057 0.000 0.980 284 R CA -0.812 55.330 56.100 0.070 0.000 0.891 284 R CB 0.904 31.206 30.300 0.004 0.000 1.188 284 R HN 0.494 nan 8.270 nan 0.000 0.450 285 Y N 4.096 124.222 120.300 -0.291 0.000 2.361 285 Y HA 0.545 5.096 4.550 0.002 0.000 0.332 285 Y C -1.605 173.930 175.900 -0.609 0.000 1.101 285 Y CA -0.510 57.312 58.100 -0.463 0.000 1.137 285 Y CB 0.954 39.075 38.460 -0.565 0.000 1.207 285 Y HN 0.491 nan 8.280 nan 0.000 0.463 286 F N 4.445 123.712 119.950 -1.138 0.000 2.551 286 F HA 0.504 5.032 4.527 0.002 0.000 0.316 286 F C -0.603 174.507 175.800 -1.150 0.000 1.089 286 F CA -1.071 56.396 58.000 -0.887 0.000 0.915 286 F CB 2.145 40.866 39.000 -0.465 0.000 1.186 286 F HN 0.333 nan 8.300 nan 0.000 0.456 287 K N 3.971 124.072 120.400 -0.499 0.000 2.690 287 K HA 0.593 4.914 4.320 0.002 0.000 0.243 287 K C -1.942 174.584 176.600 -0.124 0.000 0.982 287 K CA -0.360 55.746 56.287 -0.302 0.000 0.955 287 K CB 0.945 33.348 32.500 -0.161 0.000 1.185 287 K HN 0.607 nan 8.250 nan 0.000 0.467 288 I N 2.326 122.839 120.570 -0.094 0.000 2.412 288 I HA 0.266 4.438 4.170 0.002 0.000 0.296 288 I C -0.003 176.093 176.117 -0.035 0.000 0.987 288 I CA -0.357 60.918 61.300 -0.042 0.000 1.180 288 I CB 2.187 40.161 38.000 -0.042 0.000 1.340 288 I HN 0.395 nan 8.210 nan 0.000 0.455 289 T N 6.872 121.434 114.554 0.014 0.000 2.794 289 T HA 0.761 5.112 4.350 0.002 0.000 0.280 289 T C -0.465 174.284 174.700 0.081 0.000 0.987 289 T CA -0.406 61.729 62.100 0.059 0.000 0.993 289 T CB 0.721 69.655 68.868 0.111 0.000 0.939 289 T HN 0.155 nan 8.240 nan 0.000 0.449 290 L N 3.093 124.358 121.223 0.071 0.000 2.354 290 L HA 0.750 5.091 4.340 0.002 0.000 0.264 290 L C 0.130 177.075 176.870 0.125 0.000 1.008 290 L CA -1.024 53.872 54.840 0.093 0.000 0.819 290 L CB 1.833 43.904 42.059 0.020 0.000 1.339 290 L HN 0.619 nan 8.230 nan 0.000 0.420 291 R N -0.182 120.350 120.500 0.053 0.000 2.888 291 R HA 0.692 5.033 4.340 0.002 0.000 0.266 291 R C -1.244 174.988 176.300 -0.113 0.000 1.020 291 R CA -1.063 54.867 56.100 -0.282 0.000 0.963 291 R CB 1.579 31.463 30.300 -0.694 0.000 1.197 291 R HN 0.364 nan 8.270 nan 0.000 0.481 292 K N 1.642 121.837 120.400 -0.341 0.000 2.297 292 K HA 0.263 4.585 4.320 0.002 0.000 0.286 292 K C -0.282 176.157 176.600 -0.268 0.000 1.053 292 K CA -0.385 55.638 56.287 -0.440 0.000 0.940 292 K CB 1.084 33.261 32.500 -0.538 0.000 1.019 292 K HN 0.313 nan 8.250 nan 0.000 0.475 293 R N 1.089 121.461 120.500 -0.214 0.000 2.740 293 R HA 0.328 4.669 4.340 0.002 0.000 0.282 293 R C -0.792 175.433 176.300 -0.125 0.000 0.969 293 R CA -0.665 55.355 56.100 -0.134 0.000 0.918 293 R CB 2.184 32.435 30.300 -0.081 0.000 1.175 293 R HN 0.565 nan 8.270 nan 0.000 0.464 294 S N 1.668 117.313 115.700 -0.092 0.000 2.475 294 S HA 0.437 4.908 4.470 0.002 0.000 0.281 294 S C -0.226 174.339 174.600 -0.057 0.000 1.198 294 S CA -0.733 57.420 58.200 -0.078 0.000 1.063 294 S CB 1.236 64.397 63.200 -0.064 0.000 0.972 294 S HN 0.350 nan 8.310 nan 0.000 0.486 295 V N 1.555 121.437 119.914 -0.054 0.000 3.040 295 V HA 0.538 4.659 4.120 0.002 0.000 0.312 295 V C -0.073 176.001 176.094 -0.034 0.000 1.115 295 V CA -1.419 60.858 62.300 -0.039 0.000 0.998 295 V CB 1.391 33.193 31.823 -0.035 0.000 1.042 295 V HN 0.659 nan 8.190 nan 0.000 0.433 296 K N 1.478 121.863 120.400 -0.026 0.000 2.276 296 K HA 0.342 4.663 4.320 0.002 0.000 0.259 296 K C -0.339 176.248 176.600 -0.021 0.000 1.001 296 K CA 0.090 56.364 56.287 -0.022 0.000 0.927 296 K CB 0.289 32.778 32.500 -0.018 0.000 0.969 296 K HN 0.797 nan 8.250 nan 0.000 0.490 297 N N 0.000 118.688 118.700 -0.019 0.000 1.763 297 N HA 0.000 4.741 4.740 0.002 0.000 0.220 297 N CA 0.000 53.039 53.050 -0.017 0.000 0.885 297 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667