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 3bk9_1_D DATA FIRST_RESID 22 DATA SEQUENCE LTYGGYLRLD QLLSAQQPLS EPAHHDEMLF IIQAQTSELW LKLLAHELRA DATA SEQUENCE AIVHLQRDEV WQCRKVLARS KQVLRQLTEQ WSVLETLTPS EYMGFRDVLG DATA SEQUENCE PSSGFQSLQY RYIEFLLGNK NPQMLQVFAY DPAGQARLRE VLEAPSLYEE DATA SEQUENCE FLRYLARFGH AIPQQYQARD WTAAHVADDT LRPVFERIYE NTDRYWREYS DATA SEQUENCE LCEDLVDVET QFQLWRFRHM RTVMRVIGFK RGTGGSSGVG FLQQALALTF DATA SEQUENCE FPELFDVRTS VG 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.896 176.870 0.044 0.000 1.165 22 L CA 0.000 54.858 54.840 0.030 0.000 0.813 22 L CB 0.000 42.065 42.059 0.009 0.000 0.961 23 T N -0.745 113.854 114.554 0.075 0.000 2.940 23 T HA 0.323 4.676 4.350 0.005 0.000 0.288 23 T C 0.926 175.731 174.700 0.175 0.000 1.033 23 T CA -0.399 61.767 62.100 0.109 0.000 1.033 23 T CB 1.691 70.620 68.868 0.101 0.000 1.079 23 T HN 0.499 nan 8.240 nan 0.000 0.496 24 Y N 2.336 122.671 120.300 0.060 0.000 1.977 24 Y HA -0.182 4.371 4.550 0.005 0.000 0.264 24 Y C 2.598 178.555 175.900 0.095 0.000 1.167 24 Y CA 2.599 60.754 58.100 0.091 0.000 1.102 24 Y CB -0.989 37.500 38.460 0.048 0.000 0.948 24 Y HN 0.863 nan 8.280 nan 0.000 0.489 25 G N -1.159 107.749 108.800 0.180 0.000 2.475 25 G HA2 -0.262 3.702 3.960 0.005 0.000 0.220 25 G HA3 -0.262 3.702 3.960 0.005 0.000 0.220 25 G C 1.695 176.583 174.900 -0.019 0.000 1.125 25 G CA 0.936 46.061 45.100 0.041 0.000 0.755 25 G HN 0.671 nan 8.290 nan 0.000 0.565 26 G N -0.544 108.273 108.800 0.030 0.000 2.408 26 G HA2 -0.106 3.857 3.960 0.005 0.000 0.213 26 G HA3 -0.106 3.857 3.960 0.005 0.000 0.213 26 G C 1.582 176.491 174.900 0.014 0.000 1.177 26 G CA 0.820 45.931 45.100 0.018 0.000 0.802 26 G HN 0.349 nan 8.290 nan 0.000 0.533 27 Y N 1.226 121.478 120.300 -0.079 0.000 2.151 27 Y HA -0.059 4.494 4.550 0.005 0.000 0.284 27 Y C 2.001 177.810 175.900 -0.153 0.000 1.166 27 Y CA 1.388 59.427 58.100 -0.102 0.000 1.163 27 Y CB -0.124 38.284 38.460 -0.087 0.000 0.974 27 Y HN 0.080 nan 8.280 nan 0.000 0.511 28 L N 0.776 121.774 121.223 -0.375 0.000 2.685 28 L HA 0.138 4.481 4.340 0.005 0.000 0.233 28 L C 0.250 176.931 176.870 -0.315 0.000 1.173 28 L CA -0.015 54.541 54.840 -0.473 0.000 0.961 28 L CB -0.088 41.678 42.059 -0.489 0.000 1.217 28 L HN 0.045 nan 8.230 nan 0.000 0.478 29 R N 0.170 120.529 120.500 -0.234 0.000 3.333 29 R HA -0.194 4.149 4.340 0.005 0.000 0.256 29 R C 0.864 177.083 176.300 -0.137 0.000 1.010 29 R CA 0.401 56.403 56.100 -0.163 0.000 0.680 29 R CB -2.317 27.878 30.300 -0.174 0.000 1.102 29 R HN 0.446 nan 8.270 nan 0.000 0.440 30 L N -0.653 120.497 121.223 -0.123 0.000 2.240 30 L HA -0.118 4.225 4.340 0.005 0.000 0.211 30 L C 1.736 178.570 176.870 -0.060 0.000 1.106 30 L CA 1.056 55.837 54.840 -0.097 0.000 0.793 30 L CB -0.201 41.811 42.059 -0.078 0.000 0.927 30 L HN 0.105 nan 8.230 nan 0.000 0.446 31 D N 0.572 120.944 120.400 -0.047 0.000 2.116 31 D HA -0.254 4.389 4.640 0.005 0.000 0.193 31 D C 2.207 178.481 176.300 -0.042 0.000 0.998 31 D CA 1.682 55.660 54.000 -0.035 0.000 0.836 31 D CB -0.168 40.616 40.800 -0.027 0.000 0.951 31 D HN 0.560 nan 8.370 nan 0.000 0.449 32 Q N -0.097 119.669 119.800 -0.056 0.000 2.245 32 Q HA -0.026 4.317 4.340 0.005 0.000 0.201 32 Q C 2.225 178.189 176.000 -0.061 0.000 0.955 32 Q CA 0.469 56.240 55.803 -0.054 0.000 0.870 32 Q CB -0.336 28.368 28.738 -0.057 0.000 0.945 32 Q HN 0.205 nan 8.270 nan 0.000 0.461 33 L N 0.886 122.062 121.223 -0.077 0.000 2.027 33 L HA -0.028 4.315 4.340 0.005 0.000 0.206 33 L C 1.792 178.623 176.870 -0.065 0.000 1.074 33 L CA 1.471 56.259 54.840 -0.086 0.000 0.745 33 L CB -0.034 41.956 42.059 -0.115 0.000 0.898 33 L HN 0.254 nan 8.230 nan 0.000 0.433 34 L N -0.745 120.446 121.223 -0.053 0.000 2.627 34 L HA 0.133 4.476 4.340 0.005 0.000 0.232 34 L C 1.159 178.013 176.870 -0.027 0.000 1.150 34 L CA 0.504 55.321 54.840 -0.037 0.000 0.917 34 L CB -0.503 41.541 42.059 -0.026 0.000 1.104 34 L HN 0.356 nan 8.230 nan 0.000 0.445 35 S N -1.969 113.714 115.700 -0.028 0.000 2.749 35 S HA 0.305 4.779 4.470 0.005 0.000 0.246 35 S C 1.227 175.816 174.600 -0.019 0.000 1.023 35 S CA 0.120 58.308 58.200 -0.020 0.000 1.012 35 S CB 0.722 63.912 63.200 -0.017 0.000 0.942 35 S HN 0.189 nan 8.310 nan 0.000 0.531 36 A N 0.602 123.407 122.820 -0.026 0.000 2.307 36 A HA 0.391 4.715 4.320 0.005 0.000 0.218 36 A C 0.363 177.939 177.584 -0.014 0.000 1.228 36 A CA -0.127 51.898 52.037 -0.021 0.000 0.857 36 A CB -0.120 18.861 19.000 -0.031 0.000 0.897 36 A HN 0.476 nan 8.150 nan 0.000 0.495 37 Q N 1.182 120.974 119.800 -0.014 0.000 2.398 37 Q HA 0.421 4.764 4.340 0.005 0.000 0.251 37 Q C -0.943 175.055 176.000 -0.003 0.000 0.999 37 Q CA 0.135 55.933 55.803 -0.009 0.000 0.874 37 Q CB 1.216 29.944 28.738 -0.017 0.000 1.215 37 Q HN 0.235 nan 8.270 nan 0.000 0.470 38 Q N 3.095 122.899 119.800 0.006 0.000 2.674 38 Q HA 0.327 4.670 4.340 0.005 0.000 0.249 38 Q C -2.361 173.646 176.000 0.012 0.000 1.011 38 Q CA -1.900 53.908 55.803 0.008 0.000 0.734 38 Q CB 1.144 29.890 28.738 0.012 0.000 1.201 38 Q HN 0.473 nan 8.270 nan 0.000 0.498 39 P HA 0.049 nan 4.420 nan 0.000 0.266 39 P C 0.409 177.712 177.300 0.004 0.000 1.195 39 P CA 0.033 63.124 63.100 -0.015 0.000 0.768 39 P CB 1.106 32.779 31.700 -0.045 0.000 0.838 40 L N 0.678 121.910 121.223 0.015 0.000 2.585 40 L HA 0.044 4.388 4.340 0.005 0.000 0.226 40 L C 1.237 178.125 176.870 0.030 0.000 1.113 40 L CA 0.128 54.983 54.840 0.026 0.000 0.876 40 L CB -0.263 41.818 42.059 0.036 0.000 1.072 40 L HN 0.384 nan 8.230 nan 0.000 0.468 41 S N 0.026 115.747 115.700 0.035 0.000 2.549 41 S HA 0.309 4.782 4.470 0.005 0.000 0.279 41 S C -0.237 174.392 174.600 0.048 0.000 1.321 41 S CA -0.481 57.757 58.200 0.062 0.000 1.054 41 S CB 1.619 64.893 63.200 0.123 0.000 0.899 41 S HN 0.117 nan 8.310 nan 0.000 0.497 42 E N 2.286 122.514 120.200 0.046 0.000 2.218 42 E HA 0.515 4.868 4.350 0.005 0.000 0.263 42 E C -2.198 174.424 176.600 0.036 0.000 0.879 42 E CA -1.598 54.822 56.400 0.033 0.000 0.762 42 E CB 1.033 30.746 29.700 0.022 0.000 1.166 42 E HN 0.678 nan 8.360 nan 0.000 0.415 43 P HA 0.242 nan 4.420 nan 0.000 0.271 43 P C -0.840 176.480 177.300 0.033 0.000 1.233 43 P CA -0.607 62.506 63.100 0.021 0.000 0.789 43 P CB 0.602 32.307 31.700 0.008 0.000 0.951 44 A N 1.007 123.840 122.820 0.023 0.000 2.498 44 A HA 0.083 4.407 4.320 0.005 0.000 0.239 44 A C 0.100 177.708 177.584 0.039 0.000 1.068 44 A CA 0.070 52.124 52.037 0.029 0.000 0.766 44 A CB -0.642 18.366 19.000 0.012 0.000 1.003 44 A HN 0.778 nan 8.150 nan 0.000 0.497 45 H N -0.024 119.033 119.070 -0.021 0.000 2.467 45 H HA 0.357 4.916 4.556 0.005 0.000 0.326 45 H C 1.062 176.369 175.328 -0.034 0.000 1.094 45 H CA -0.100 55.952 56.048 0.007 0.000 1.253 45 H CB 0.773 30.566 29.762 0.051 0.000 1.439 45 H HN 0.926 nan 8.280 nan 0.000 0.479 46 H N 2.917 121.939 119.070 -0.080 0.000 2.353 46 H HA -0.164 4.395 4.556 0.005 0.000 0.298 46 H C 0.911 176.304 175.328 0.109 0.000 1.103 46 H CA 2.474 58.532 56.048 0.016 0.000 1.293 46 H CB 0.277 30.023 29.762 -0.026 0.000 1.372 46 H HN 0.741 nan 8.280 nan 0.000 0.501 47 D N -0.096 120.433 120.400 0.216 0.000 2.363 47 D HA -0.096 4.547 4.640 0.005 0.000 0.220 47 D C 1.712 177.816 176.300 -0.327 0.000 0.994 47 D CA 0.496 54.511 54.000 0.026 0.000 0.890 47 D CB -0.111 40.888 40.800 0.332 0.000 0.906 47 D HN 0.648 nan 8.370 nan 0.000 0.530 48 E N 0.023 119.857 120.200 -0.609 0.000 2.204 48 E HA -0.160 4.193 4.350 0.005 0.000 0.194 48 E C 1.853 178.280 176.600 -0.289 0.000 0.989 48 E CA 0.525 56.409 56.400 -0.861 0.000 0.824 48 E CB 0.136 29.409 29.700 -0.711 0.000 0.756 48 E HN 0.022 nan 8.360 nan 0.000 0.477 49 M N 0.256 119.735 119.600 -0.203 0.000 2.193 49 M HA -0.039 4.444 4.480 0.005 0.000 0.265 49 M C 1.907 178.169 176.300 -0.062 0.000 1.071 49 M CA 0.815 56.048 55.300 -0.111 0.000 1.140 49 M CB -0.240 32.288 32.600 -0.119 0.000 1.369 49 M HN 0.260 nan 8.290 nan 0.000 0.423 50 L N -0.120 121.062 121.223 -0.069 0.000 1.990 50 L HA -0.184 4.159 4.340 0.005 0.000 0.213 50 L C 2.098 179.006 176.870 0.064 0.000 1.072 50 L CA 2.114 56.955 54.840 0.001 0.000 0.755 50 L CB -1.514 40.562 42.059 0.030 0.000 0.889 50 L HN 0.394 nan 8.230 nan 0.000 0.432 51 F N 0.021 119.940 119.950 -0.051 0.000 2.063 51 F HA -0.298 4.232 4.527 0.005 0.000 0.298 51 F C 2.247 178.053 175.800 0.010 0.000 1.109 51 F CA 2.335 60.349 58.000 0.024 0.000 1.212 51 F CB -0.348 38.711 39.000 0.098 0.000 0.973 51 F HN 0.145 nan 8.300 nan 0.000 0.480 52 I N 0.141 120.789 120.570 0.130 0.000 2.099 52 I HA -0.368 3.805 4.170 0.005 0.000 0.239 52 I C 2.394 178.485 176.117 -0.042 0.000 1.066 52 I CA 1.584 62.907 61.300 0.038 0.000 1.324 52 I CB -0.542 37.489 38.000 0.051 0.000 1.037 52 I HN 0.128 nan 8.210 nan 0.000 0.401 53 I N 0.184 120.729 120.570 -0.040 0.000 2.264 53 I HA -0.338 3.835 4.170 0.005 0.000 0.248 53 I C 2.601 178.667 176.117 -0.085 0.000 1.111 53 I CA 1.509 62.773 61.300 -0.059 0.000 1.382 53 I CB -0.604 37.368 38.000 -0.046 0.000 1.060 53 I HN 0.392 nan 8.210 nan 0.000 0.418 54 Q N 1.428 121.162 119.800 -0.111 0.000 2.046 54 Q HA -0.143 4.200 4.340 0.005 0.000 0.200 54 Q C 2.269 178.166 176.000 -0.171 0.000 0.975 54 Q CA 2.269 57.980 55.803 -0.153 0.000 0.836 54 Q CB -0.209 28.416 28.738 -0.189 0.000 0.896 54 Q HN 0.466 nan 8.270 nan 0.000 0.428 55 A N 0.005 122.708 122.820 -0.194 0.000 1.969 55 A HA -0.203 4.120 4.320 0.005 0.000 0.218 55 A C 1.997 179.532 177.584 -0.082 0.000 1.169 55 A CA 1.522 53.473 52.037 -0.144 0.000 0.635 55 A CB -0.494 18.403 19.000 -0.172 0.000 0.810 55 A HN 0.552 nan 8.150 nan 0.000 0.445 56 Q N -0.583 119.166 119.800 -0.085 0.000 2.079 56 Q HA -0.130 4.214 4.340 0.005 0.000 0.200 56 Q C 2.358 178.294 176.000 -0.107 0.000 0.974 56 Q CA 1.994 57.749 55.803 -0.080 0.000 0.840 56 Q CB -0.410 28.283 28.738 -0.076 0.000 0.898 56 Q HN 0.890 nan 8.270 nan 0.000 0.430 57 T N -1.445 113.043 114.554 -0.109 0.000 2.788 57 T HA -0.111 4.242 4.350 0.005 0.000 0.268 57 T C 2.088 176.737 174.700 -0.085 0.000 1.044 57 T CA 1.499 63.510 62.100 -0.148 0.000 1.139 57 T CB -0.312 68.513 68.868 -0.071 0.000 0.867 57 T HN 0.037 nan 8.240 nan 0.000 0.454 58 S N 1.460 117.163 115.700 0.005 0.000 2.356 58 S HA -0.101 4.372 4.470 0.005 0.000 0.223 58 S C 2.148 176.783 174.600 0.057 0.000 1.032 58 S CA 1.046 59.298 58.200 0.087 0.000 1.005 58 S CB -0.372 62.847 63.200 0.032 0.000 0.867 58 S HN 0.501 nan 8.310 nan 0.000 0.449 59 E N 1.362 121.558 120.200 -0.006 0.000 2.085 59 E HA -0.114 4.239 4.350 0.005 0.000 0.194 59 E C 2.119 178.683 176.600 -0.061 0.000 0.994 59 E CA 0.835 57.220 56.400 -0.024 0.000 0.801 59 E CB -0.488 29.191 29.700 -0.035 0.000 0.743 59 E HN 0.475 nan 8.360 nan 0.000 0.453 60 L N -1.113 120.029 121.223 -0.134 0.000 2.056 60 L HA -0.143 4.200 4.340 0.005 0.000 0.207 60 L C 2.491 179.253 176.870 -0.180 0.000 1.078 60 L CA 1.198 55.899 54.840 -0.230 0.000 0.749 60 L CB -0.519 41.312 42.059 -0.380 0.000 0.901 60 L HN 0.222 nan 8.230 nan 0.000 0.433 61 W N 0.114 121.372 121.300 -0.070 0.000 2.358 61 W HA -0.163 4.500 4.660 0.005 0.000 0.303 61 W C 2.422 178.899 176.519 -0.069 0.000 1.208 61 W CA 0.187 57.495 57.345 -0.062 0.000 1.274 61 W CB -0.238 29.188 29.460 -0.056 0.000 1.138 61 W HN 0.031 nan 8.180 nan 0.000 0.515 62 L N 0.475 121.783 121.223 0.142 0.000 2.083 62 L HA -0.222 4.121 4.340 0.005 0.000 0.209 62 L C 2.483 179.349 176.870 -0.008 0.000 1.083 62 L CA 1.347 56.211 54.840 0.040 0.000 0.752 62 L CB -0.854 41.208 42.059 0.004 0.000 0.899 62 L HN -0.009 nan 8.230 nan 0.000 0.433 63 K N 0.474 120.851 120.400 -0.039 0.000 2.009 63 K HA -0.256 4.067 4.320 0.005 0.000 0.210 63 K C 2.178 178.757 176.600 -0.035 0.000 1.049 63 K CA 1.593 57.828 56.287 -0.087 0.000 0.929 63 K CB -0.190 32.236 32.500 -0.123 0.000 0.714 63 K HN 0.053 nan 8.250 nan 0.000 0.440 64 L N 1.404 122.640 121.223 0.023 0.000 2.012 64 L HA -0.177 4.167 4.340 0.005 0.000 0.210 64 L C 2.173 179.118 176.870 0.125 0.000 1.073 64 L CA 1.470 56.370 54.840 0.100 0.000 0.748 64 L CB -0.792 41.387 42.059 0.200 0.000 0.891 64 L HN 0.323 nan 8.230 nan 0.000 0.431 65 L N -0.175 121.112 121.223 0.107 0.000 1.990 65 L HA -0.195 4.148 4.340 0.005 0.000 0.213 65 L C 2.545 179.440 176.870 0.042 0.000 1.072 65 L CA 2.276 57.157 54.840 0.068 0.000 0.755 65 L CB -1.171 40.919 42.059 0.051 0.000 0.889 65 L HN 0.320 nan 8.230 nan 0.000 0.432 66 A N -1.366 121.458 122.820 0.006 0.000 1.892 66 A HA -0.357 3.966 4.320 0.005 0.000 0.218 66 A C 2.289 179.875 177.584 0.003 0.000 1.188 66 A CA 2.059 54.081 52.037 -0.026 0.000 0.631 66 A CB -1.215 17.630 19.000 -0.258 0.000 0.822 66 A HN 0.760 nan 8.150 nan 0.000 0.447 67 H N -0.200 118.819 119.070 -0.085 0.000 2.319 67 H HA -0.136 4.423 4.556 0.005 0.000 0.297 67 H C 1.996 177.305 175.328 -0.031 0.000 1.097 67 H CA 2.154 58.165 56.048 -0.062 0.000 1.285 67 H CB 0.075 29.802 29.762 -0.058 0.000 1.368 67 H HN 0.442 nan 8.280 nan 0.000 0.495 68 E N 0.343 120.548 120.200 0.008 0.000 2.046 68 E HA -0.096 4.257 4.350 0.005 0.000 0.190 68 E C 2.630 179.192 176.600 -0.065 0.000 0.982 68 E CA 0.964 57.334 56.400 -0.050 0.000 0.800 68 E CB -0.361 29.350 29.700 0.019 0.000 0.756 68 E HN 0.529 nan 8.360 nan 0.000 0.449 69 L N 0.516 121.722 121.223 -0.028 0.000 2.191 69 L HA -0.109 4.235 4.340 0.005 0.000 0.212 69 L C 2.656 179.496 176.870 -0.049 0.000 1.103 69 L CA 0.868 55.687 54.840 -0.035 0.000 0.769 69 L CB -0.338 41.711 42.059 -0.016 0.000 0.908 69 L HN 0.023 nan 8.230 nan 0.000 0.438 70 R N 0.136 120.608 120.500 -0.045 0.000 2.073 70 R HA -0.141 4.202 4.340 0.005 0.000 0.234 70 R C 2.510 178.729 176.300 -0.136 0.000 1.134 70 R CA 1.389 57.451 56.100 -0.064 0.000 0.952 70 R CB -0.520 29.754 30.300 -0.042 0.000 0.850 70 R HN 0.362 nan 8.270 nan 0.000 0.433 71 A N 1.346 124.049 122.820 -0.195 0.000 1.892 71 A HA -0.213 4.110 4.320 0.005 0.000 0.218 71 A C 2.386 179.854 177.584 -0.193 0.000 1.188 71 A CA 2.029 53.914 52.037 -0.252 0.000 0.631 71 A CB -0.778 18.068 19.000 -0.257 0.000 0.822 71 A HN 0.441 nan 8.150 nan 0.000 0.447 72 A N -0.343 122.425 122.820 -0.086 0.000 1.933 72 A HA -0.090 4.233 4.320 0.005 0.000 0.218 72 A C 2.118 179.661 177.584 -0.069 0.000 1.175 72 A CA 1.545 53.559 52.037 -0.038 0.000 0.628 72 A CB -0.626 18.338 19.000 -0.060 0.000 0.814 72 A HN 0.531 nan 8.150 nan 0.000 0.444 73 I N -0.578 119.937 120.570 -0.091 0.000 2.226 73 I HA -0.224 3.949 4.170 0.005 0.000 0.245 73 I C 2.347 178.407 176.117 -0.096 0.000 1.100 73 I CA 1.152 62.399 61.300 -0.089 0.000 1.374 73 I CB -0.348 37.597 38.000 -0.093 0.000 1.057 73 I HN 0.159 nan 8.210 nan 0.000 0.413 74 V N 0.500 120.325 119.914 -0.147 0.000 2.295 74 V HA -0.313 3.810 4.120 0.005 0.000 0.246 74 V C 2.518 178.512 176.094 -0.166 0.000 1.049 74 V CA 1.892 64.085 62.300 -0.178 0.000 1.024 74 V CB -0.984 30.691 31.823 -0.247 0.000 0.648 74 V HN 0.416 nan 8.190 nan 0.000 0.447 75 H N -0.284 118.715 119.070 -0.119 0.000 2.289 75 H HA -0.167 4.393 4.556 0.005 0.000 0.296 75 H C 2.396 177.657 175.328 -0.111 0.000 1.091 75 H CA 1.986 57.949 56.048 -0.142 0.000 1.274 75 H CB -0.590 29.045 29.762 -0.211 0.000 1.364 75 H HN 0.308 nan 8.280 nan 0.000 0.490 76 L N 0.649 121.873 121.223 0.002 0.000 2.013 76 L HA -0.272 4.072 4.340 0.005 0.000 0.212 76 L C 2.771 179.700 176.870 0.097 0.000 1.073 76 L CA 1.372 56.206 54.840 -0.010 0.000 0.753 76 L CB -0.434 41.608 42.059 -0.028 0.000 0.890 76 L HN 0.295 nan 8.230 nan 0.000 0.432 77 Q N -0.506 119.322 119.800 0.046 0.000 2.197 77 Q HA -0.230 4.113 4.340 0.005 0.000 0.207 77 Q C 2.058 178.107 176.000 0.080 0.000 0.984 77 Q CA 1.567 57.399 55.803 0.049 0.000 0.869 77 Q CB -0.028 28.705 28.738 -0.009 0.000 0.906 77 Q HN 0.480 nan 8.270 nan 0.000 0.426 78 R N -0.060 120.486 120.500 0.077 0.000 2.317 78 R HA 0.004 4.347 4.340 0.005 0.000 0.208 78 R C -0.336 176.060 176.300 0.159 0.000 0.914 78 R CA 0.418 56.574 56.100 0.093 0.000 1.060 78 R CB 0.527 30.863 30.300 0.060 0.000 1.015 78 R HN 0.120 nan 8.270 nan 0.000 0.498 79 D N 0.501 121.037 120.400 0.227 0.000 3.099 79 D HA -0.141 4.502 4.640 0.005 0.000 0.213 79 D C -0.870 175.523 176.300 0.156 0.000 1.121 79 D CA 0.983 55.203 54.000 0.367 0.000 0.951 79 D CB -1.255 39.861 40.800 0.526 0.000 1.102 79 D HN 0.440 nan 8.370 nan 0.000 0.423 80 E N 0.698 120.920 120.200 0.036 0.000 1.892 80 E HA 0.246 4.599 4.350 0.005 0.000 0.271 80 E C 1.450 177.894 176.600 -0.259 0.000 1.146 80 E CA -0.319 56.019 56.400 -0.105 0.000 1.096 80 E CB 0.900 30.536 29.700 -0.107 0.000 1.155 80 E HN 0.012 nan 8.360 nan 0.000 0.458 81 V N 2.832 122.623 119.914 -0.205 0.000 2.323 81 V HA -0.216 3.907 4.120 0.005 0.000 0.244 81 V C 2.095 178.087 176.094 -0.169 0.000 1.041 81 V CA 1.645 63.797 62.300 -0.248 0.000 1.025 81 V CB -0.649 31.026 31.823 -0.247 0.000 0.656 81 V HN 0.825 nan 8.190 nan 0.000 0.451 82 W N 1.414 122.648 121.300 -0.111 0.000 2.355 82 W HA -0.263 4.400 4.660 0.005 0.000 0.309 82 W C 1.956 178.378 176.519 -0.161 0.000 1.206 82 W CA 1.490 58.788 57.345 -0.079 0.000 1.284 82 W CB -0.896 28.559 29.460 -0.008 0.000 1.145 82 W HN 0.268 nan 8.180 nan 0.000 0.502 83 Q N 0.883 119.816 119.800 -1.445 0.000 2.124 83 Q HA -0.175 4.169 4.340 0.005 0.000 0.202 83 Q C 2.608 178.082 176.000 -0.876 0.000 0.977 83 Q CA 2.587 57.504 55.803 -1.478 0.000 0.850 83 Q CB -1.162 26.423 28.738 -1.922 0.000 0.901 83 Q HN 0.391 nan 8.270 nan 0.000 0.429 84 C N 0.834 119.776 119.300 -0.596 0.000 2.432 84 C HA -0.106 4.357 4.460 0.005 0.000 0.277 84 C C 2.476 177.335 174.990 -0.218 0.000 1.249 84 C CA 0.748 59.591 59.018 -0.292 0.000 1.725 84 C CB -0.645 26.954 27.740 -0.234 0.000 2.028 84 C HN 0.472 nan 8.230 nan 0.000 0.477 85 R N 0.535 120.920 120.500 -0.193 0.000 2.103 85 R HA -0.193 4.150 4.340 0.005 0.000 0.242 85 R C 2.429 178.685 176.300 -0.072 0.000 1.142 85 R CA 1.970 58.000 56.100 -0.116 0.000 0.960 85 R CB -0.525 29.742 30.300 -0.054 0.000 0.858 85 R HN 0.620 nan 8.270 nan 0.000 0.439 86 K N 0.970 121.328 120.400 -0.070 0.000 2.057 86 K HA -0.134 4.189 4.320 0.005 0.000 0.207 86 K C 2.090 178.665 176.600 -0.042 0.000 1.049 86 K CA 1.717 57.996 56.287 -0.014 0.000 0.931 86 K CB -0.011 32.507 32.500 0.030 0.000 0.714 86 K HN 0.190 nan 8.250 nan 0.000 0.440 87 V N -0.799 119.066 119.914 -0.082 0.000 2.515 87 V HA -0.158 3.965 4.120 0.005 0.000 0.250 87 V C 2.067 178.137 176.094 -0.039 0.000 1.058 87 V CA 1.302 63.578 62.300 -0.040 0.000 1.064 87 V CB -0.663 31.149 31.823 -0.018 0.000 0.675 87 V HN 0.212 nan 8.190 nan 0.000 0.461 88 L N 0.645 121.829 121.223 -0.065 0.000 2.141 88 L HA -0.024 4.319 4.340 0.005 0.000 0.209 88 L C 3.036 179.878 176.870 -0.047 0.000 1.094 88 L CA 1.428 56.226 54.840 -0.068 0.000 0.763 88 L CB -0.878 41.114 42.059 -0.112 0.000 0.908 88 L HN 0.430 nan 8.230 nan 0.000 0.437 89 A N 0.409 123.206 122.820 -0.038 0.000 1.877 89 A HA -0.260 4.063 4.320 0.005 0.000 0.216 89 A C 2.453 180.029 177.584 -0.014 0.000 1.186 89 A CA 1.907 53.931 52.037 -0.021 0.000 0.620 89 A CB -0.583 18.413 19.000 -0.008 0.000 0.822 89 A HN 0.367 nan 8.150 nan 0.000 0.443 90 R N -0.108 120.389 120.500 -0.004 0.000 2.081 90 R HA -0.110 4.233 4.340 0.005 0.000 0.235 90 R C 2.267 178.562 176.300 -0.008 0.000 1.131 90 R CA 1.842 57.944 56.100 0.004 0.000 0.960 90 R CB -0.360 29.957 30.300 0.029 0.000 0.856 90 R HN 0.484 nan 8.270 nan 0.000 0.436 91 S N 1.029 116.725 115.700 -0.006 0.000 2.365 91 S HA -0.165 4.309 4.470 0.005 0.000 0.225 91 S C 1.693 176.285 174.600 -0.013 0.000 1.039 91 S CA 1.796 59.993 58.200 -0.005 0.000 1.033 91 S CB -0.186 63.009 63.200 -0.009 0.000 0.887 91 S HN 0.420 nan 8.310 nan 0.000 0.447 92 K N 0.758 121.150 120.400 -0.013 0.000 2.103 92 K HA -0.068 4.256 4.320 0.005 0.000 0.207 92 K C 2.426 179.004 176.600 -0.036 0.000 1.048 92 K CA 0.986 57.268 56.287 -0.007 0.000 0.930 92 K CB -0.109 32.389 32.500 -0.004 0.000 0.716 92 K HN 0.193 nan 8.250 nan 0.000 0.444 93 Q N 0.440 120.206 119.800 -0.058 0.000 2.119 93 Q HA -0.079 4.265 4.340 0.005 0.000 0.201 93 Q C 2.278 178.151 176.000 -0.212 0.000 0.972 93 Q CA 1.019 56.760 55.803 -0.105 0.000 0.847 93 Q CB -0.185 28.504 28.738 -0.081 0.000 0.903 93 Q HN 0.145 nan 8.270 nan 0.000 0.433 94 V N 1.217 121.007 119.914 -0.207 0.000 2.295 94 V HA -0.255 3.868 4.120 0.005 0.000 0.246 94 V C 2.485 178.399 176.094 -0.300 0.000 1.049 94 V CA 1.364 63.456 62.300 -0.346 0.000 1.024 94 V CB -0.664 31.091 31.823 -0.114 0.000 0.648 94 V HN 0.290 nan 8.190 nan 0.000 0.447 95 L N -0.473 120.673 121.223 -0.129 0.000 2.137 95 L HA -0.277 4.066 4.340 0.005 0.000 0.213 95 L C 2.747 179.604 176.870 -0.022 0.000 1.085 95 L CA 1.913 56.725 54.840 -0.045 0.000 0.760 95 L CB -0.497 41.586 42.059 0.040 0.000 0.893 95 L HN 0.291 nan 8.230 nan 0.000 0.434 96 R N -0.759 119.697 120.500 -0.074 0.000 2.075 96 R HA -0.153 4.190 4.340 0.005 0.000 0.232 96 R C 2.413 178.639 176.300 -0.124 0.000 1.126 96 R CA 1.065 57.127 56.100 -0.063 0.000 0.963 96 R CB 0.076 30.337 30.300 -0.065 0.000 0.858 96 R HN 0.349 nan 8.270 nan 0.000 0.435 97 Q N 0.545 120.160 119.800 -0.308 0.000 2.079 97 Q HA -0.145 4.199 4.340 0.005 0.000 0.200 97 Q C 2.277 178.116 176.000 -0.268 0.000 0.974 97 Q CA 1.172 56.732 55.803 -0.405 0.000 0.840 97 Q CB -0.323 27.824 28.738 -0.986 0.000 0.898 97 Q HN 0.388 nan 8.270 nan 0.000 0.430 98 L N 0.349 121.429 121.223 -0.239 0.000 2.042 98 L HA -0.217 4.126 4.340 0.005 0.000 0.210 98 L C 2.336 179.330 176.870 0.207 0.000 1.076 98 L CA 1.571 56.422 54.840 0.019 0.000 0.749 98 L CB -0.573 41.517 42.059 0.052 0.000 0.893 98 L HN 0.228 nan 8.230 nan 0.000 0.432 99 T N -1.734 112.973 114.554 0.254 0.000 2.851 99 T HA -0.157 4.196 4.350 0.005 0.000 0.262 99 T C 1.748 176.591 174.700 0.238 0.000 1.043 99 T CA 1.072 63.390 62.100 0.362 0.000 1.140 99 T CB -0.033 69.012 68.868 0.295 0.000 0.872 99 T HN 0.178 nan 8.240 nan 0.000 0.446 100 E N 1.962 122.214 120.200 0.086 0.000 2.204 100 E HA -0.154 4.199 4.350 0.005 0.000 0.195 100 E C 2.242 178.850 176.600 0.013 0.000 0.990 100 E CA 1.136 57.568 56.400 0.053 0.000 0.821 100 E CB -0.235 29.467 29.700 0.004 0.000 0.750 100 E HN 0.716 nan 8.360 nan 0.000 0.477 101 Q N -1.311 118.430 119.800 -0.098 0.000 2.378 101 Q HA -0.117 4.226 4.340 0.005 0.000 0.205 101 Q C 1.590 177.471 176.000 -0.198 0.000 0.954 101 Q CA 0.816 56.526 55.803 -0.155 0.000 0.901 101 Q CB -0.751 27.878 28.738 -0.182 0.000 0.981 101 Q HN 0.362 nan 8.270 nan 0.000 0.483 102 W N 1.923 123.209 121.300 -0.024 0.000 2.303 102 W HA -0.207 4.456 4.660 0.004 0.000 0.287 102 W C 2.309 178.797 176.519 -0.051 0.000 1.213 102 W CA 1.139 58.442 57.345 -0.070 0.000 1.203 102 W CB -0.224 29.157 29.460 -0.131 0.000 1.136 102 W HN 0.129 nan 8.180 nan 0.000 0.547 103 S N 0.123 115.918 115.700 0.158 0.000 2.419 103 S HA -0.165 4.309 4.470 0.005 0.000 0.235 103 S C 1.766 176.406 174.600 0.066 0.000 1.019 103 S CA 1.421 59.679 58.200 0.097 0.000 0.982 103 S CB -0.439 62.805 63.200 0.072 0.000 0.789 103 S HN 0.134 nan 8.310 nan 0.000 0.490 104 V N 0.984 120.925 119.914 0.045 0.000 2.346 104 V HA -0.011 4.112 4.120 0.005 0.000 0.244 104 V C 2.124 178.249 176.094 0.051 0.000 1.037 104 V CA 0.999 63.320 62.300 0.036 0.000 1.029 104 V CB -0.616 31.212 31.823 0.009 0.000 0.663 104 V HN 0.343 nan 8.190 nan 0.000 0.454 105 L N 0.588 121.847 121.223 0.060 0.000 2.191 105 L HA -0.123 4.220 4.340 0.005 0.000 0.212 105 L C 2.274 179.197 176.870 0.087 0.000 1.103 105 L CA 1.775 56.667 54.840 0.088 0.000 0.769 105 L CB -0.707 41.428 42.059 0.128 0.000 0.908 105 L HN 0.397 nan 8.230 nan 0.000 0.438 106 E N -1.459 118.790 120.200 0.082 0.000 2.511 106 E HA -0.103 4.250 4.350 0.005 0.000 0.196 106 E C 1.536 178.162 176.600 0.044 0.000 1.066 106 E CA 0.937 57.365 56.400 0.046 0.000 0.871 106 E CB -0.161 29.562 29.700 0.040 0.000 0.863 106 E HN 0.648 nan 8.360 nan 0.000 0.520 107 T N -0.852 113.737 114.554 0.058 0.000 3.148 107 T HA 0.039 4.393 4.350 0.005 0.000 0.253 107 T C 0.581 175.331 174.700 0.082 0.000 1.134 107 T CA -0.174 61.966 62.100 0.065 0.000 1.051 107 T CB -0.097 68.812 68.868 0.069 0.000 0.959 107 T HN -0.051 nan 8.240 nan 0.000 0.525 108 L N 3.612 124.883 121.223 0.080 0.000 2.257 108 L HA 0.516 4.859 4.340 0.005 0.000 0.290 108 L C 0.252 177.158 176.870 0.060 0.000 1.044 108 L CA -0.230 54.670 54.840 0.099 0.000 0.810 108 L CB 1.184 43.314 42.059 0.119 0.000 1.193 108 L HN 0.315 nan 8.230 nan 0.000 0.425 109 T N 2.725 117.324 114.554 0.076 0.000 2.922 109 T HA 0.480 4.833 4.350 0.005 0.000 0.285 109 T C -1.764 172.971 174.700 0.058 0.000 1.005 109 T CA -1.604 60.529 62.100 0.054 0.000 1.061 109 T CB 1.247 70.151 68.868 0.060 0.000 1.007 109 T HN 0.560 nan 8.240 nan 0.000 0.502 110 P HA -0.133 nan 4.420 nan 0.000 0.218 110 P C 1.682 179.002 177.300 0.032 0.000 1.149 110 P CA 1.238 64.367 63.100 0.048 0.000 0.817 110 P CB -0.148 31.565 31.700 0.022 0.000 0.785 111 S N 0.047 115.764 115.700 0.029 0.000 2.402 111 S HA -0.140 4.333 4.470 0.005 0.000 0.229 111 S C 1.954 176.581 174.600 0.045 0.000 1.021 111 S CA 0.894 59.108 58.200 0.025 0.000 0.974 111 S CB -1.050 62.170 63.200 0.035 0.000 0.800 111 S HN 0.244 nan 8.310 nan 0.000 0.484 112 E N 0.345 120.597 120.200 0.087 0.000 2.047 112 E HA -0.099 4.254 4.350 0.005 0.000 0.191 112 E C 1.798 178.380 176.600 -0.031 0.000 0.987 112 E CA 1.137 57.624 56.400 0.145 0.000 0.799 112 E CB -0.346 29.489 29.700 0.225 0.000 0.752 112 E HN 0.720 nan 8.360 nan 0.000 0.449 113 Y N 0.737 120.884 120.300 -0.255 0.000 2.165 113 Y HA -0.272 4.281 4.550 0.006 0.000 0.286 113 Y C 2.247 177.687 175.900 -0.767 0.000 1.155 113 Y CA 0.785 58.495 58.100 -0.648 0.000 1.164 113 Y CB 0.125 38.340 38.460 -0.409 0.000 0.978 113 Y HN 0.032 nan 8.280 nan 0.000 0.513 114 M N -0.229 119.121 119.600 -0.417 0.000 2.435 114 M HA -0.152 4.331 4.480 0.005 0.000 0.262 114 M C 2.203 178.304 176.300 -0.331 0.000 1.065 114 M CA 1.281 56.350 55.300 -0.384 0.000 1.076 114 M CB -1.661 30.829 32.600 -0.183 0.000 1.403 114 M HN 0.443 nan 8.290 nan 0.000 0.454 115 G N -0.648 107.975 108.800 -0.295 0.000 2.534 115 G HA2 -0.118 3.845 3.960 0.005 0.000 0.217 115 G HA3 -0.118 3.845 3.960 0.005 0.000 0.217 115 G C 0.981 175.821 174.900 -0.099 0.000 1.128 115 G CA 0.539 45.580 45.100 -0.098 0.000 0.784 115 G HN 0.601 nan 8.290 nan 0.000 0.542 116 F N -2.746 116.972 119.950 -0.386 0.000 2.974 116 F HA 0.472 5.002 4.527 0.005 0.000 0.357 116 F C 1.569 177.110 175.800 -0.433 0.000 1.114 116 F CA -0.621 57.179 58.000 -0.334 0.000 1.099 116 F CB 0.073 38.892 39.000 -0.301 0.000 1.205 116 F HN -0.049 nan 8.300 nan 0.000 0.535 117 R N 2.038 121.878 120.500 -1.100 0.000 2.119 117 R HA -0.238 4.106 4.340 0.005 0.000 0.246 117 R C 1.644 177.674 176.300 -0.449 0.000 1.146 117 R CA 2.751 58.224 56.100 -1.044 0.000 0.962 117 R CB -0.595 28.953 30.300 -1.254 0.000 0.863 117 R HN 0.567 nan 8.270 nan 0.000 0.442 118 D N -0.106 120.102 120.400 -0.321 0.000 2.221 118 D HA -0.157 4.486 4.640 0.005 0.000 0.204 118 D C 1.753 177.997 176.300 -0.094 0.000 0.982 118 D CA 1.337 55.235 54.000 -0.170 0.000 0.857 118 D CB -0.471 40.249 40.800 -0.132 0.000 0.934 118 D HN 0.299 nan 8.370 nan 0.000 0.475 119 V N -1.798 118.078 119.914 -0.063 0.000 3.305 119 V HA 0.037 4.161 4.120 0.005 0.000 0.269 119 V C 1.952 178.054 176.094 0.014 0.000 1.157 119 V CA 0.809 63.108 62.300 -0.003 0.000 1.157 119 V CB -0.783 31.063 31.823 0.038 0.000 0.772 119 V HN 0.275 nan 8.190 nan 0.000 0.498 120 L N 0.460 121.682 121.223 -0.002 0.000 2.477 120 L HA 0.434 4.777 4.340 0.005 0.000 0.220 120 L C 1.906 178.798 176.870 0.037 0.000 1.106 120 L CA 0.722 55.592 54.840 0.050 0.000 0.851 120 L CB -0.658 41.438 42.059 0.063 0.000 0.994 120 L HN 0.638 nan 8.230 nan 0.000 0.462 121 G N 1.680 110.479 108.800 -0.001 0.000 2.583 121 G HA2 -0.315 3.648 3.960 0.005 0.000 0.292 121 G HA3 -0.315 3.648 3.960 0.005 0.000 0.292 121 G C -1.639 173.259 174.900 -0.005 0.000 1.203 121 G CA 0.238 45.332 45.100 -0.009 0.000 0.987 121 G HN 0.257 nan 8.290 nan 0.000 0.554 122 P HA 0.228 nan 4.420 nan 0.000 0.262 122 P C 0.739 178.055 177.300 0.026 0.000 1.304 122 P CA 0.936 64.035 63.100 -0.002 0.000 0.859 122 P CB -0.131 31.555 31.700 -0.023 0.000 1.310 123 S N -0.361 115.368 115.700 0.049 0.000 2.549 123 S HA 0.373 4.846 4.470 0.005 0.000 0.283 123 S C 0.183 174.864 174.600 0.136 0.000 1.320 123 S CA -0.198 58.052 58.200 0.084 0.000 1.058 123 S CB 0.383 63.644 63.200 0.101 0.000 0.882 123 S HN 0.138 nan 8.310 nan 0.000 0.498 124 S N 1.488 117.282 115.700 0.156 0.000 2.537 124 S HA 0.606 5.080 4.470 0.005 0.000 0.270 124 S C 1.063 175.791 174.600 0.213 0.000 1.142 124 S CA -0.234 58.086 58.200 0.199 0.000 0.870 124 S CB 0.974 64.299 63.200 0.209 0.000 1.112 124 S HN 1.125 nan 8.310 nan 0.000 0.466 125 G N 1.964 110.887 108.800 0.204 0.000 2.516 125 G HA2 -0.162 3.801 3.960 0.005 0.000 0.221 125 G HA3 -0.162 3.801 3.960 0.005 0.000 0.221 125 G C 1.006 176.022 174.900 0.194 0.000 1.107 125 G CA 0.724 45.923 45.100 0.164 0.000 0.747 125 G HN 0.694 nan 8.290 nan 0.000 0.567 126 F N 1.150 121.159 119.950 0.100 0.000 2.250 126 F HA -0.083 4.447 4.527 0.005 0.000 0.301 126 F C 2.494 178.366 175.800 0.120 0.000 1.077 126 F CA 1.392 59.468 58.000 0.127 0.000 1.348 126 F CB 0.039 39.115 39.000 0.126 0.000 1.040 126 F HN 0.241 nan 8.300 nan 0.000 0.509 127 Q N -0.462 119.418 119.800 0.132 0.000 2.282 127 Q HA 0.061 4.404 4.340 0.005 0.000 0.205 127 Q C 0.552 176.805 176.000 0.420 0.000 0.915 127 Q CA -0.018 55.861 55.803 0.127 0.000 0.949 127 Q CB 0.057 28.886 28.738 0.152 0.000 1.035 127 Q HN 0.150 nan 8.270 nan 0.000 0.484 128 S N 0.528 116.420 115.700 0.319 0.000 2.430 128 S HA 0.086 4.559 4.470 0.005 0.000 0.282 128 S C 1.088 175.843 174.600 0.259 0.000 1.186 128 S CA -0.415 57.946 58.200 0.268 0.000 1.060 128 S CB 0.286 63.607 63.200 0.202 0.000 0.966 128 S HN 0.496 nan 8.310 nan 0.000 0.501 129 L N 4.909 126.181 121.223 0.082 0.000 2.013 129 L HA -0.193 4.150 4.340 0.005 0.000 0.212 129 L C 2.401 179.190 176.870 -0.137 0.000 1.073 129 L CA 1.965 56.635 54.840 -0.284 0.000 0.753 129 L CB -0.548 41.308 42.059 -0.337 0.000 0.890 129 L HN 0.829 nan 8.230 nan 0.000 0.432 130 Q N -1.617 118.157 119.800 -0.044 0.000 2.079 130 Q HA -0.267 4.076 4.340 0.005 0.000 0.200 130 Q C 2.027 178.037 176.000 0.017 0.000 0.974 130 Q CA 1.648 57.429 55.803 -0.036 0.000 0.840 130 Q CB -0.418 28.282 28.738 -0.064 0.000 0.898 130 Q HN 0.477 nan 8.270 nan 0.000 0.430 131 Y N 1.822 122.094 120.300 -0.046 0.000 2.102 131 Y HA -0.334 4.219 4.550 0.005 0.000 0.280 131 Y C 2.466 178.354 175.900 -0.021 0.000 1.178 131 Y CA 2.052 60.124 58.100 -0.047 0.000 1.146 131 Y CB -0.021 38.410 38.460 -0.048 0.000 0.968 131 Y HN -0.081 nan 8.280 nan 0.000 0.504 132 R N -0.678 119.773 120.500 -0.082 0.000 2.090 132 R HA -0.156 4.187 4.340 0.005 0.000 0.228 132 R C 2.172 178.192 176.300 -0.468 0.000 1.110 132 R CA 1.683 57.583 56.100 -0.333 0.000 0.973 132 R CB -1.414 28.712 30.300 -0.290 0.000 0.869 132 R HN 0.588 nan 8.270 nan 0.000 0.440 133 Y N 0.109 120.185 120.300 -0.374 0.000 2.114 133 Y HA -0.249 4.304 4.550 0.005 0.000 0.282 133 Y C 1.833 177.630 175.900 -0.171 0.000 1.165 133 Y CA 2.209 60.163 58.100 -0.243 0.000 1.148 133 Y CB -0.138 38.218 38.460 -0.174 0.000 0.972 133 Y HN 0.040 nan 8.280 nan 0.000 0.504 134 I N -0.097 120.506 120.570 0.055 0.000 2.202 134 I HA -0.265 3.909 4.170 0.005 0.000 0.242 134 I C 2.344 178.349 176.117 -0.186 0.000 1.091 134 I CA 1.287 62.570 61.300 -0.028 0.000 1.368 134 I CB -0.439 37.552 38.000 -0.014 0.000 1.058 134 I HN 0.233 nan 8.210 nan 0.000 0.410 135 E N 0.447 120.487 120.200 -0.267 0.000 2.114 135 E HA -0.231 4.122 4.350 0.005 0.000 0.199 135 E C 2.184 178.839 176.600 0.093 0.000 1.008 135 E CA 1.581 57.898 56.400 -0.138 0.000 0.810 135 E CB -0.218 29.399 29.700 -0.138 0.000 0.739 135 E HN 0.406 nan 8.360 nan 0.000 0.456 136 F N 0.384 120.248 119.950 -0.142 0.000 2.187 136 F HA 0.011 4.541 4.527 0.005 0.000 0.295 136 F C 2.452 178.151 175.800 -0.168 0.000 1.091 136 F CA 0.219 58.143 58.000 -0.126 0.000 1.308 136 F CB -1.093 37.809 39.000 -0.164 0.000 1.030 136 F HN -0.032 nan 8.300 nan 0.000 0.487 137 L N -0.456 120.735 121.223 -0.053 0.000 2.043 137 L HA -0.261 4.082 4.340 0.005 0.000 0.212 137 L C 2.351 179.146 176.870 -0.125 0.000 1.075 137 L CA 1.229 56.002 54.840 -0.111 0.000 0.752 137 L CB -0.558 41.449 42.059 -0.087 0.000 0.891 137 L HN 0.124 nan 8.230 nan 0.000 0.432 138 L N -1.397 119.668 121.223 -0.264 0.000 2.240 138 L HA 0.026 4.369 4.340 0.005 0.000 0.211 138 L C 1.477 178.179 176.870 -0.279 0.000 1.106 138 L CA 0.910 55.428 54.840 -0.535 0.000 0.793 138 L CB -0.306 40.851 42.059 -1.503 0.000 0.927 138 L HN 0.525 nan 8.230 nan 0.000 0.446 139 G N -0.021 108.756 108.800 -0.039 0.000 2.164 139 G HA2 -0.235 3.729 3.960 0.005 0.000 0.154 139 G HA3 -0.235 3.729 3.960 0.005 0.000 0.154 139 G C 0.069 175.081 174.900 0.186 0.000 1.014 139 G CA -0.097 45.072 45.100 0.114 0.000 0.683 139 G HN 0.291 nan 8.290 nan 0.000 0.500 140 N N 1.134 119.991 118.700 0.262 0.000 2.971 140 N HA 0.279 5.022 4.740 0.005 0.000 0.294 140 N C 0.259 175.896 175.510 0.210 0.000 1.210 140 N CA 0.175 53.351 53.050 0.211 0.000 1.157 140 N CB -0.219 38.381 38.487 0.187 0.000 1.450 140 N HN 0.411 nan 8.380 nan 0.000 0.527 141 K N 1.541 121.958 120.400 0.029 0.000 2.312 141 K HA 0.184 4.507 4.320 0.005 0.000 0.287 141 K C -0.550 175.970 176.600 -0.133 0.000 1.062 141 K CA -0.501 55.596 56.287 -0.317 0.000 0.934 141 K CB 0.454 32.744 32.500 -0.350 0.000 1.027 141 K HN 0.277 nan 8.250 nan 0.000 0.478 142 N N 4.330 122.997 118.700 -0.054 0.000 2.531 142 N HA 0.258 5.001 4.740 0.005 0.000 0.268 142 N C -2.421 173.157 175.510 0.115 0.000 1.023 142 N CA -2.419 50.692 53.050 0.102 0.000 0.896 142 N CB 1.622 40.249 38.487 0.234 0.000 1.233 142 N HN 0.153 nan 8.380 nan 0.000 0.512 143 P HA -0.102 nan 4.420 nan 0.000 0.219 143 P C 1.001 178.394 177.300 0.155 0.000 1.146 143 P CA 1.101 64.244 63.100 0.072 0.000 0.808 143 P CB 0.433 32.152 31.700 0.032 0.000 0.779 144 Q N -1.411 118.485 119.800 0.160 0.000 2.197 144 Q HA -0.234 4.109 4.340 0.005 0.000 0.211 144 Q C 1.934 178.065 176.000 0.219 0.000 0.993 144 Q CA 1.510 57.423 55.803 0.183 0.000 0.883 144 Q CB -0.491 28.366 28.738 0.198 0.000 0.916 144 Q HN 0.215 nan 8.270 nan 0.000 0.418 145 M N -0.326 119.443 119.600 0.282 0.000 2.213 145 M HA -0.147 4.336 4.480 0.005 0.000 0.263 145 M C 2.037 178.495 176.300 0.262 0.000 1.062 145 M CA 1.278 56.733 55.300 0.259 0.000 1.105 145 M CB -0.764 32.052 32.600 0.359 0.000 1.385 145 M HN 0.239 nan 8.290 nan 0.000 0.417 146 L N -0.005 121.412 121.223 0.323 0.000 2.187 146 L HA -0.244 4.099 4.340 0.005 0.000 0.213 146 L C 2.446 179.464 176.870 0.247 0.000 1.100 146 L CA 1.342 56.379 54.840 0.328 0.000 0.765 146 L CB -0.624 41.589 42.059 0.256 0.000 0.904 146 L HN 0.392 nan 8.230 nan 0.000 0.437 147 Q N -1.141 118.759 119.800 0.167 0.000 2.124 147 Q HA -0.174 4.169 4.340 0.005 0.000 0.202 147 Q C 2.266 178.317 176.000 0.085 0.000 0.977 147 Q CA 1.487 57.363 55.803 0.123 0.000 0.850 147 Q CB -0.292 28.510 28.738 0.106 0.000 0.901 147 Q HN 0.365 nan 8.270 nan 0.000 0.429 148 V N 0.076 119.967 119.914 -0.039 0.000 2.720 148 V HA -0.187 3.936 4.120 0.005 0.000 0.256 148 V C 0.843 176.823 176.094 -0.191 0.000 1.082 148 V CA 1.367 63.525 62.300 -0.236 0.000 1.101 148 V CB -0.364 31.090 31.823 -0.614 0.000 0.693 148 V HN 0.280 nan 8.190 nan 0.000 0.479 149 F N -0.483 119.579 119.950 0.186 0.000 2.772 149 F HA 0.545 5.075 4.527 0.005 0.000 0.302 149 F C 1.670 177.496 175.800 0.043 0.000 1.136 149 F CA -0.020 58.057 58.000 0.129 0.000 1.322 149 F CB -0.495 38.516 39.000 0.017 0.000 0.967 149 F HN 0.011 nan 8.300 nan 0.000 0.513 150 A N -0.312 122.657 122.820 0.248 0.000 2.016 150 A HA -0.161 4.162 4.320 0.005 0.000 0.217 150 A C 1.984 179.653 177.584 0.142 0.000 1.162 150 A CA 1.120 53.253 52.037 0.161 0.000 0.662 150 A CB -1.141 17.941 19.000 0.137 0.000 0.812 150 A HN 0.589 nan 8.150 nan 0.000 0.450 151 Y N -0.120 120.240 120.300 0.099 0.000 2.315 151 Y HA -0.032 4.521 4.550 0.005 0.000 0.288 151 Y C 0.313 176.268 175.900 0.092 0.000 1.154 151 Y CA 0.903 59.054 58.100 0.086 0.000 1.229 151 Y CB -0.272 38.237 38.460 0.081 0.000 0.980 151 Y HN 0.248 nan 8.280 nan 0.000 0.540 152 D N 0.608 120.638 120.400 -0.618 0.000 2.408 152 D HA 0.281 4.924 4.640 0.005 0.000 0.261 152 D C -2.435 173.734 176.300 -0.218 0.000 1.190 152 D CA -2.807 50.885 54.000 -0.514 0.000 0.910 152 D CB 1.585 41.891 40.800 -0.822 0.000 1.097 152 D HN 0.013 nan 8.370 nan 0.000 0.522 153 P HA 0.155 nan 4.420 nan 0.000 0.230 153 P C 0.697 177.977 177.300 -0.033 0.000 1.168 153 P CA 0.326 63.405 63.100 -0.036 0.000 0.793 153 P CB 0.570 32.264 31.700 -0.009 0.000 0.851 154 A N -0.553 122.233 122.820 -0.056 0.000 2.220 154 A HA 0.384 4.707 4.320 0.005 0.000 0.211 154 A C 2.119 179.664 177.584 -0.065 0.000 1.176 154 A CA 0.957 52.966 52.037 -0.045 0.000 0.834 154 A CB -1.084 17.891 19.000 -0.042 0.000 0.868 154 A HN 0.243 nan 8.150 nan 0.000 0.488 155 G N -1.080 107.655 108.800 -0.108 0.000 2.510 155 G HA2 -0.075 3.888 3.960 0.005 0.000 0.212 155 G HA3 -0.075 3.888 3.960 0.005 0.000 0.212 155 G C 1.420 176.222 174.900 -0.163 0.000 1.151 155 G CA 0.722 45.729 45.100 -0.155 0.000 0.817 155 G HN 0.472 nan 8.290 nan 0.000 0.534 156 Q N 0.005 119.741 119.800 -0.106 0.000 2.234 156 Q HA -0.043 4.300 4.340 0.005 0.000 0.206 156 Q C 2.570 178.579 176.000 0.015 0.000 0.980 156 Q CA 1.324 57.121 55.803 -0.010 0.000 0.869 156 Q CB -0.119 28.654 28.738 0.058 0.000 0.912 156 Q HN 0.468 nan 8.270 nan 0.000 0.436 157 A N -0.154 122.665 122.820 -0.002 0.000 2.030 157 A HA 0.007 4.330 4.320 0.005 0.000 0.215 157 A C 1.851 179.446 177.584 0.018 0.000 1.164 157 A CA 0.195 52.242 52.037 0.016 0.000 0.697 157 A CB -0.076 18.930 19.000 0.010 0.000 0.827 157 A HN 0.207 nan 8.150 nan 0.000 0.457 158 R N -0.525 119.977 120.500 0.003 0.000 2.096 158 R HA -0.012 4.332 4.340 0.005 0.000 0.235 158 R C 1.892 178.220 176.300 0.047 0.000 1.127 158 R CA 1.288 57.409 56.100 0.035 0.000 0.968 158 R CB -0.334 29.983 30.300 0.028 0.000 0.861 158 R HN 0.490 nan 8.270 nan 0.000 0.440 159 L N -0.273 120.960 121.223 0.016 0.000 2.044 159 L HA -0.149 4.194 4.340 0.005 0.000 0.205 159 L C 2.652 179.600 176.870 0.130 0.000 1.075 159 L CA 1.175 56.044 54.840 0.048 0.000 0.747 159 L CB -0.258 41.818 42.059 0.028 0.000 0.903 159 L HN 0.131 nan 8.230 nan 0.000 0.435 160 R N 0.328 120.889 120.500 0.101 0.000 2.127 160 R HA -0.245 4.098 4.340 0.005 0.000 0.238 160 R C 2.138 178.466 176.300 0.047 0.000 1.134 160 R CA 1.691 57.841 56.100 0.083 0.000 0.975 160 R CB -0.137 30.205 30.300 0.069 0.000 0.865 160 R HN 0.360 nan 8.270 nan 0.000 0.447 161 E N -0.430 119.790 120.200 0.033 0.000 2.110 161 E HA -0.173 4.181 4.350 0.005 0.000 0.193 161 E C 1.717 178.302 176.600 -0.025 0.000 0.988 161 E CA 1.377 57.785 56.400 0.014 0.000 0.804 161 E CB 0.020 29.734 29.700 0.023 0.000 0.745 161 E HN 0.287 nan 8.360 nan 0.000 0.458 162 V N 0.346 120.216 119.914 -0.073 0.000 2.788 162 V HA -0.098 4.026 4.120 0.005 0.000 0.251 162 V C 2.015 178.065 176.094 -0.072 0.000 1.068 162 V CA 0.859 63.061 62.300 -0.163 0.000 1.090 162 V CB -0.048 31.451 31.823 -0.540 0.000 0.710 162 V HN 0.304 nan 8.190 nan 0.000 0.467 163 L N 0.824 122.031 121.223 -0.026 0.000 2.093 163 L HA -0.056 4.287 4.340 0.005 0.000 0.208 163 L C 2.340 179.193 176.870 -0.030 0.000 1.085 163 L CA 2.147 56.899 54.840 -0.147 0.000 0.755 163 L CB -0.612 41.334 42.059 -0.189 0.000 0.904 163 L HN 0.458 nan 8.230 nan 0.000 0.435 164 E N -0.344 119.871 120.200 0.025 0.000 2.427 164 E HA 0.123 4.476 4.350 0.005 0.000 0.196 164 E C 0.714 177.422 176.600 0.181 0.000 1.028 164 E CA 0.369 56.836 56.400 0.112 0.000 0.864 164 E CB -0.056 29.697 29.700 0.088 0.000 0.813 164 E HN 0.522 nan 8.360 nan 0.000 0.514 165 A N 2.209 125.038 122.820 0.016 0.000 2.293 165 A HA 0.409 4.732 4.320 0.005 0.000 0.302 165 A C -2.449 174.882 177.584 -0.421 0.000 1.119 165 A CA -1.788 50.139 52.037 -0.183 0.000 0.823 165 A CB 0.256 19.157 19.000 -0.165 0.000 1.097 165 A HN -0.164 nan 8.150 nan 0.000 0.491 166 P HA 0.055 nan 4.420 nan 0.000 0.265 166 P C 0.416 177.479 177.300 -0.396 0.000 1.187 166 P CA 0.210 62.671 63.100 -1.064 0.000 0.766 166 P CB 0.452 31.308 31.700 -1.406 0.000 0.820 167 S N 2.855 118.452 115.700 -0.172 0.000 2.598 167 S HA -0.017 4.456 4.470 0.005 0.000 0.256 167 S C 1.316 175.879 174.600 -0.062 0.000 1.350 167 S CA -0.391 57.779 58.200 -0.051 0.000 0.984 167 S CB -0.222 63.033 63.200 0.092 0.000 0.930 167 S HN 0.378 nan 8.310 nan 0.000 0.577 168 L N 0.868 122.082 121.223 -0.016 0.000 2.051 168 L HA -0.123 4.221 4.340 0.005 0.000 0.214 168 L C 2.178 179.099 176.870 0.084 0.000 1.076 168 L CA 2.041 56.883 54.840 0.003 0.000 0.758 168 L CB -1.123 40.930 42.059 -0.010 0.000 0.890 168 L HN 0.868 nan 8.230 nan 0.000 0.433 169 Y N 0.056 120.382 120.300 0.043 0.000 2.163 169 Y HA -0.266 4.288 4.550 0.006 0.000 0.288 169 Y C 2.454 178.362 175.900 0.012 0.000 1.136 169 Y CA 1.816 59.942 58.100 0.043 0.000 1.147 169 Y CB 0.067 38.664 38.460 0.228 0.000 0.987 169 Y HN 0.330 nan 8.280 nan 0.000 0.509 170 E N -0.144 120.035 120.200 -0.035 0.000 2.153 170 E HA -0.206 4.147 4.350 0.005 0.000 0.194 170 E C 1.991 178.503 176.600 -0.147 0.000 0.988 170 E CA 1.178 57.504 56.400 -0.125 0.000 0.811 170 E CB -0.010 29.682 29.700 -0.014 0.000 0.746 170 E HN 0.491 nan 8.360 nan 0.000 0.466 171 E N 0.104 120.232 120.200 -0.119 0.000 2.107 171 E HA -0.149 4.204 4.350 0.005 0.000 0.191 171 E C 1.815 178.438 176.600 0.038 0.000 0.982 171 E CA 0.499 56.857 56.400 -0.070 0.000 0.809 171 E CB -0.197 29.452 29.700 -0.086 0.000 0.756 171 E HN 0.233 nan 8.360 nan 0.000 0.459 172 F N 1.772 121.651 119.950 -0.119 0.000 2.102 172 F HA -0.158 4.372 4.527 0.006 0.000 0.298 172 F C 2.060 177.818 175.800 -0.070 0.000 1.105 172 F CA 1.194 59.139 58.000 -0.091 0.000 1.239 172 F CB -0.445 38.463 39.000 -0.153 0.000 0.991 172 F HN -0.094 nan 8.300 nan 0.000 0.474 173 L N -0.246 120.736 121.223 -0.401 0.000 2.056 173 L HA -0.163 4.180 4.340 0.005 0.000 0.207 173 L C 2.575 179.287 176.870 -0.262 0.000 1.078 173 L CA 1.316 55.844 54.840 -0.521 0.000 0.749 173 L CB -0.741 40.896 42.059 -0.704 0.000 0.901 173 L HN -0.008 nan 8.230 nan 0.000 0.433 174 R N -0.789 119.648 120.500 -0.105 0.000 2.117 174 R HA -0.249 4.094 4.340 0.005 0.000 0.243 174 R C 2.250 178.558 176.300 0.013 0.000 1.143 174 R CA 1.965 58.062 56.100 -0.005 0.000 0.968 174 R CB -0.782 29.542 30.300 0.040 0.000 0.863 174 R HN 0.288 nan 8.270 nan 0.000 0.444 175 Y N 1.555 121.829 120.300 -0.043 0.000 2.053 175 Y HA -0.285 4.269 4.550 0.006 0.000 0.277 175 Y C 1.880 177.834 175.900 0.090 0.000 1.159 175 Y CA 1.818 59.953 58.100 0.058 0.000 1.125 175 Y CB -0.391 38.109 38.460 0.066 0.000 0.969 175 Y HN -0.054 nan 8.280 nan 0.000 0.492 176 L N -0.001 121.111 121.223 -0.185 0.000 2.043 176 L HA -0.310 4.033 4.340 0.005 0.000 0.212 176 L C 2.836 179.671 176.870 -0.058 0.000 1.075 176 L CA 1.360 56.079 54.840 -0.201 0.000 0.752 176 L CB -1.210 40.578 42.059 -0.452 0.000 0.891 176 L HN 0.414 nan 8.230 nan 0.000 0.432 177 A N 0.207 122.965 122.820 -0.105 0.000 1.908 177 A HA -0.227 4.096 4.320 0.005 0.000 0.218 177 A C 2.367 179.864 177.584 -0.144 0.000 1.181 177 A CA 1.677 53.663 52.037 -0.084 0.000 0.627 177 A CB -0.550 18.422 19.000 -0.046 0.000 0.818 177 A HN 0.355 nan 8.150 nan 0.000 0.445 178 R N -1.959 118.417 120.500 -0.207 0.000 2.170 178 R HA -0.123 4.220 4.340 0.005 0.000 0.242 178 R C 0.598 176.487 176.300 -0.685 0.000 1.145 178 R CA 1.461 57.307 56.100 -0.423 0.000 0.984 178 R CB -0.343 29.670 30.300 -0.478 0.000 0.869 178 R HN 0.575 nan 8.270 nan 0.000 0.455 179 F N -0.740 119.047 119.950 -0.273 0.000 2.639 179 F HA 0.275 4.806 4.527 0.006 0.000 0.300 179 F C 1.264 176.890 175.800 -0.289 0.000 1.109 179 F CA 0.290 58.133 58.000 -0.262 0.000 1.335 179 F CB 1.218 40.009 39.000 -0.349 0.000 1.014 179 F HN 0.153 nan 8.300 nan 0.000 0.537 180 G N -0.441 108.241 108.800 -0.197 0.000 2.157 180 G HA2 -0.230 3.733 3.960 0.005 0.000 0.239 180 G HA3 -0.230 3.733 3.960 0.005 0.000 0.239 180 G C 0.119 174.822 174.900 -0.328 0.000 0.982 180 G CA -0.494 44.466 45.100 -0.233 0.000 0.650 180 G HN 0.386 nan 8.290 nan 0.000 0.527 181 H N 0.188 119.175 119.070 -0.137 0.000 2.629 181 H HA 0.490 5.049 4.556 0.006 0.000 0.357 181 H C 1.003 176.238 175.328 -0.155 0.000 1.121 181 H CA 0.425 56.361 56.048 -0.187 0.000 1.406 181 H CB 1.381 30.983 29.762 -0.267 0.000 1.456 181 H HN 0.402 nan 8.280 nan 0.000 0.579 182 A N 5.223 128.017 122.820 -0.043 0.000 3.051 182 A HA 0.109 4.433 4.320 0.005 0.000 0.257 182 A C 0.494 178.050 177.584 -0.046 0.000 1.785 182 A CA -0.346 51.662 52.037 -0.049 0.000 1.420 182 A CB -1.210 17.762 19.000 -0.048 0.000 1.063 182 A HN 0.391 nan 8.150 nan 0.000 0.630 183 I N 1.828 122.376 120.570 -0.037 0.000 2.396 183 I HA 0.179 4.352 4.170 0.005 0.000 0.289 183 I C -1.895 174.276 176.117 0.090 0.000 1.056 183 I CA -2.190 59.111 61.300 0.001 0.000 1.365 183 I CB 0.040 38.022 38.000 -0.030 0.000 1.407 183 I HN 0.235 nan 8.210 nan 0.000 0.509 184 P HA -0.116 nan 4.420 nan 0.000 0.269 184 P C 0.683 178.013 177.300 0.050 0.000 1.185 184 P CA 0.085 63.237 63.100 0.087 0.000 0.769 184 P CB 0.543 32.276 31.700 0.056 0.000 0.809 185 Q N 1.553 121.338 119.800 -0.026 0.000 2.297 185 Q HA -0.219 4.124 4.340 0.005 0.000 0.208 185 Q C 1.790 177.724 176.000 -0.110 0.000 0.981 185 Q CA 1.720 57.496 55.803 -0.045 0.000 0.876 185 Q CB -0.431 28.275 28.738 -0.054 0.000 0.921 185 Q HN 0.449 nan 8.270 nan 0.000 0.446 186 Q N -1.075 118.573 119.800 -0.254 0.000 2.062 186 Q HA -0.226 4.118 4.340 0.005 0.000 0.209 186 Q C 1.299 177.086 176.000 -0.355 0.000 0.996 186 Q CA 1.935 57.483 55.803 -0.426 0.000 0.859 186 Q CB -0.384 27.862 28.738 -0.819 0.000 0.920 186 Q HN 0.567 nan 8.270 nan 0.000 0.415 187 Y N 0.644 120.963 120.300 0.031 0.000 2.632 187 Y HA -0.075 4.478 4.550 0.006 0.000 0.301 187 Y C 2.078 178.091 175.900 0.190 0.000 1.172 187 Y CA 0.381 58.568 58.100 0.144 0.000 1.328 187 Y CB -0.074 38.466 38.460 0.134 0.000 1.016 187 Y HN 0.101 nan 8.280 nan 0.000 0.529 188 Q N 0.382 120.281 119.800 0.164 0.000 2.230 188 Q HA 0.229 4.572 4.340 0.005 0.000 0.202 188 Q C 0.515 176.629 176.000 0.190 0.000 0.963 188 Q CA 0.901 56.796 55.803 0.153 0.000 0.866 188 Q CB 0.140 28.914 28.738 0.060 0.000 0.931 188 Q HN 0.402 nan 8.270 nan 0.000 0.452 189 A N -0.077 122.786 122.820 0.072 0.000 2.586 189 A HA 0.651 4.974 4.320 0.005 0.000 0.296 189 A C -0.877 176.478 177.584 -0.381 0.000 1.040 189 A CA -0.402 51.624 52.037 -0.018 0.000 0.701 189 A CB 1.229 20.245 19.000 0.027 0.000 1.277 189 A HN 0.218 nan 8.150 nan 0.000 0.413 190 R N 0.293 120.355 120.500 -0.729 0.000 3.000 190 R HA 0.379 4.723 4.340 0.005 0.000 0.280 190 R C -2.111 173.642 176.300 -0.911 0.000 0.950 190 R CA -0.354 55.264 56.100 -0.803 0.000 0.822 190 R CB 0.219 29.994 30.300 -0.876 0.000 1.445 190 R HN 0.648 nan 8.270 nan 0.000 0.492 191 D N 0.494 120.553 120.400 -0.568 0.000 2.453 191 D HA 0.231 4.874 4.640 0.005 0.000 0.223 191 D C 0.178 176.345 176.300 -0.221 0.000 1.183 191 D CA -0.512 53.277 54.000 -0.352 0.000 0.933 191 D CB -0.077 40.619 40.800 -0.174 0.000 1.038 191 D HN 0.444 nan 8.370 nan 0.000 0.513 192 W N 1.578 122.880 121.300 0.004 0.000 2.424 192 W HA -0.147 4.516 4.660 0.005 0.000 0.264 192 W C 2.466 178.968 176.519 -0.029 0.000 1.229 192 W CA 0.866 58.215 57.345 0.007 0.000 1.208 192 W CB -0.383 29.080 29.460 0.005 0.000 1.127 192 W HN 0.420 nan 8.180 nan 0.000 0.588 193 T N -1.803 112.816 114.554 0.108 0.000 3.051 193 T HA 0.148 4.501 4.350 0.005 0.000 0.269 193 T C 0.931 175.617 174.700 -0.024 0.000 1.127 193 T CA 0.517 62.621 62.100 0.006 0.000 1.107 193 T CB -0.411 68.447 68.868 -0.017 0.000 0.898 193 T HN 0.035 nan 8.240 nan 0.000 0.517 194 A N 1.292 124.124 122.820 0.020 0.000 2.320 194 A HA 0.751 5.074 4.320 0.005 0.000 0.287 194 A C 0.773 178.406 177.584 0.082 0.000 1.181 194 A CA -0.406 51.648 52.037 0.027 0.000 0.831 194 A CB -0.102 18.908 19.000 0.016 0.000 1.102 194 A HN 0.809 nan 8.150 nan 0.000 0.513 195 A N 2.474 125.333 122.820 0.065 0.000 2.598 195 A HA 0.235 4.558 4.320 0.005 0.000 0.239 195 A C 0.523 178.219 177.584 0.187 0.000 1.032 195 A CA 0.500 52.611 52.037 0.123 0.000 0.760 195 A CB -0.643 18.410 19.000 0.088 0.000 0.946 195 A HN 1.218 nan 8.150 nan 0.000 0.512 196 H N 1.446 120.636 119.070 0.200 0.000 3.038 196 H HA 0.281 4.840 4.556 0.005 0.000 0.338 196 H C -0.414 175.040 175.328 0.211 0.000 1.041 196 H CA 1.126 57.334 56.048 0.267 0.000 1.394 196 H CB 0.344 30.337 29.762 0.385 0.000 1.357 196 H HN 0.361 nan 8.280 nan 0.000 0.600 197 V N 4.933 124.616 119.914 -0.385 0.000 2.487 197 V HA 0.469 4.592 4.120 0.005 0.000 0.298 197 V C -0.047 175.862 176.094 -0.309 0.000 1.028 197 V CA -0.386 61.794 62.300 -0.199 0.000 0.860 197 V CB 1.220 32.988 31.823 -0.091 0.000 0.991 197 V HN 1.162 nan 8.190 nan 0.000 0.427 198 A N 3.776 126.566 122.820 -0.050 0.000 2.565 198 A HA 0.263 4.586 4.320 0.005 0.000 0.237 198 A C 0.052 177.693 177.584 0.095 0.000 1.053 198 A CA 0.421 52.522 52.037 0.107 0.000 0.755 198 A CB -0.052 19.040 19.000 0.154 0.000 0.980 198 A HN 0.817 nan 8.150 nan 0.000 0.506 199 D N 1.574 122.100 120.400 0.209 0.000 2.420 199 D HA 0.282 4.926 4.640 0.005 0.000 0.255 199 D C -0.007 176.410 176.300 0.195 0.000 1.185 199 D CA -0.493 53.627 54.000 0.200 0.000 0.904 199 D CB 0.774 41.767 40.800 0.321 0.000 1.102 199 D HN 0.419 nan 8.370 nan 0.000 0.534 200 D N 0.974 121.456 120.400 0.136 0.000 2.271 200 D HA -0.177 4.466 4.640 0.005 0.000 0.207 200 D C 1.938 178.298 176.300 0.099 0.000 0.983 200 D CA 1.399 55.469 54.000 0.116 0.000 0.878 200 D CB -0.086 40.763 40.800 0.082 0.000 0.920 200 D HN 0.558 nan 8.370 nan 0.000 0.479 201 T N -1.579 113.031 114.554 0.094 0.000 3.055 201 T HA -0.007 4.347 4.350 0.005 0.000 0.265 201 T C 1.970 176.688 174.700 0.031 0.000 1.111 201 T CA 0.251 62.388 62.100 0.062 0.000 1.118 201 T CB -0.294 68.606 68.868 0.053 0.000 0.909 201 T HN 0.151 nan 8.240 nan 0.000 0.501 202 L N 0.075 121.328 121.223 0.051 0.000 2.291 202 L HA 0.161 4.504 4.340 0.005 0.000 0.214 202 L C 3.011 179.820 176.870 -0.102 0.000 1.120 202 L CA 0.689 55.473 54.840 -0.092 0.000 0.799 202 L CB -0.604 41.433 42.059 -0.036 0.000 0.925 202 L HN 0.263 nan 8.230 nan 0.000 0.446 203 R N 1.211 121.758 120.500 0.077 0.000 2.143 203 R HA -0.201 4.143 4.340 0.005 0.000 0.239 203 R C -0.425 175.911 176.300 0.061 0.000 1.126 203 R CA 2.504 58.677 56.100 0.121 0.000 0.927 203 R CB -1.429 28.944 30.300 0.122 0.000 0.860 203 R HN 0.199 nan 8.270 nan 0.000 0.433 204 P HA -0.150 nan 4.420 nan 0.000 0.217 204 P C 1.553 178.829 177.300 -0.039 0.000 1.148 204 P CA 1.289 64.393 63.100 0.007 0.000 0.828 204 P CB -0.147 31.552 31.700 -0.002 0.000 0.783 205 V N -0.523 119.298 119.914 -0.155 0.000 2.231 205 V HA -0.248 3.875 4.120 0.005 0.000 0.248 205 V C 2.471 178.421 176.094 -0.241 0.000 1.054 205 V CA 2.092 64.207 62.300 -0.309 0.000 1.015 205 V CB -1.578 29.881 31.823 -0.606 0.000 0.638 205 V HN -0.064 nan 8.190 nan 0.000 0.444 206 F N 0.289 120.272 119.950 0.055 0.000 2.325 206 F HA -0.030 4.501 4.527 0.006 0.000 0.299 206 F C 2.379 178.305 175.800 0.210 0.000 1.090 206 F CA 0.933 59.021 58.000 0.147 0.000 1.392 206 F CB -0.731 38.387 39.000 0.196 0.000 1.053 206 F HN 0.233 nan 8.300 nan 0.000 0.521 207 E N -0.072 120.281 120.200 0.254 0.000 2.072 207 E HA -0.202 4.152 4.350 0.005 0.000 0.191 207 E C 2.327 179.032 176.600 0.175 0.000 0.985 207 E CA 0.862 57.382 56.400 0.199 0.000 0.801 207 E CB -0.145 29.628 29.700 0.122 0.000 0.750 207 E HN 0.264 nan 8.360 nan 0.000 0.452 208 R N 0.640 121.208 120.500 0.113 0.000 2.083 208 R HA -0.149 4.194 4.340 0.005 0.000 0.237 208 R C 2.293 178.672 176.300 0.133 0.000 1.137 208 R CA 1.273 57.432 56.100 0.099 0.000 0.951 208 R CB -0.194 30.121 30.300 0.025 0.000 0.851 208 R HN 0.139 nan 8.270 nan 0.000 0.434 209 I N -0.659 119.949 120.570 0.062 0.000 2.142 209 I HA -0.313 3.860 4.170 0.005 0.000 0.240 209 I C 1.750 177.864 176.117 -0.005 0.000 1.078 209 I CA 1.476 62.803 61.300 0.044 0.000 1.343 209 I CB -0.305 37.689 38.000 -0.011 0.000 1.046 209 I HN 0.225 nan 8.210 nan 0.000 0.405 210 Y N 0.583 120.914 120.300 0.052 0.000 2.421 210 Y HA -0.143 4.410 4.550 0.005 0.000 0.292 210 Y C 2.246 178.083 175.900 -0.105 0.000 1.136 210 Y CA 1.059 59.118 58.100 -0.067 0.000 1.255 210 Y CB -0.120 38.365 38.460 0.041 0.000 0.991 210 Y HN 0.219 nan 8.280 nan 0.000 0.552 211 E N -0.883 119.385 120.200 0.113 0.000 2.472 211 E HA 0.022 4.376 4.350 0.005 0.000 0.196 211 E C -0.106 176.524 176.600 0.051 0.000 1.033 211 E CA 0.131 56.578 56.400 0.078 0.000 0.886 211 E CB 0.156 29.917 29.700 0.103 0.000 0.944 211 E HN 0.308 nan 8.360 nan 0.000 0.492 212 N N -0.211 118.527 118.700 0.064 0.000 2.703 212 N HA 0.002 4.745 4.740 0.005 0.000 0.283 212 N C 0.332 175.854 175.510 0.020 0.000 1.851 212 N CA 0.023 53.109 53.050 0.061 0.000 0.826 212 N CB 1.021 39.591 38.487 0.138 0.000 1.239 212 N HN -0.005 nan 8.380 nan 0.000 0.495 213 T N -2.956 111.529 114.554 -0.115 0.000 2.803 213 T HA -0.156 4.197 4.350 0.005 0.000 0.269 213 T C 1.184 175.933 174.700 0.082 0.000 1.052 213 T CA 1.287 63.284 62.100 -0.171 0.000 1.136 213 T CB 0.031 68.659 68.868 -0.400 0.000 0.864 213 T HN 0.072 nan 8.240 nan 0.000 0.467 214 D N 0.699 121.126 120.400 0.045 0.000 2.137 214 D HA 0.058 4.701 4.640 0.005 0.000 0.202 214 D C 2.530 178.881 176.300 0.084 0.000 0.970 214 D CA 0.528 54.577 54.000 0.080 0.000 0.837 214 D CB -0.220 40.592 40.800 0.020 0.000 0.981 214 D HN 0.196 nan 8.370 nan 0.000 0.475 215 R N -0.203 120.237 120.500 -0.100 0.000 2.083 215 R HA -0.115 4.228 4.340 0.005 0.000 0.237 215 R C 0.595 176.632 176.300 -0.438 0.000 1.137 215 R CA 1.031 56.892 56.100 -0.397 0.000 0.951 215 R CB -0.241 29.549 30.300 -0.851 0.000 0.851 215 R HN 0.332 nan 8.270 nan 0.000 0.434 216 Y N 0.185 120.539 120.300 0.090 0.000 2.699 216 Y HA 0.065 4.618 4.550 0.005 0.000 0.282 216 Y C 1.260 177.190 175.900 0.049 0.000 1.058 216 Y CA -1.318 56.795 58.100 0.022 0.000 1.194 216 Y CB -0.644 37.861 38.460 0.074 0.000 1.193 216 Y HN 0.219 nan 8.280 nan 0.000 0.562 217 W N 0.250 121.654 121.300 0.174 0.000 2.321 217 W HA -0.207 4.457 4.660 0.005 0.000 0.306 217 W C 1.093 177.708 176.519 0.160 0.000 1.217 217 W CA 1.253 58.715 57.345 0.195 0.000 1.257 217 W CB -0.780 28.748 29.460 0.113 0.000 1.145 217 W HN 0.173 nan 8.180 nan 0.000 0.509 218 R N 0.888 121.009 120.500 -0.633 0.000 2.073 218 R HA -0.147 4.196 4.340 0.005 0.000 0.234 218 R C 2.278 178.491 176.300 -0.144 0.000 1.134 218 R CA 2.353 58.114 56.100 -0.566 0.000 0.952 218 R CB -0.315 29.496 30.300 -0.815 0.000 0.850 218 R HN 0.151 nan 8.270 nan 0.000 0.433 219 E N -0.506 119.699 120.200 0.009 0.000 2.072 219 E HA -0.200 4.153 4.350 0.005 0.000 0.191 219 E C 1.605 178.280 176.600 0.126 0.000 0.985 219 E CA 1.044 57.539 56.400 0.159 0.000 0.801 219 E CB -0.286 29.484 29.700 0.117 0.000 0.750 219 E HN 0.300 nan 8.360 nan 0.000 0.452 220 Y N 1.469 121.733 120.300 -0.061 0.000 2.165 220 Y HA -0.258 4.295 4.550 0.005 0.000 0.286 220 Y C 2.358 178.154 175.900 -0.173 0.000 1.155 220 Y CA 1.667 59.643 58.100 -0.207 0.000 1.164 220 Y CB -0.729 37.642 38.460 -0.148 0.000 0.978 220 Y HN 0.109 nan 8.280 nan 0.000 0.513 221 S N -0.221 115.367 115.700 -0.187 0.000 2.387 221 S HA -0.157 4.317 4.470 0.005 0.000 0.226 221 S C 2.099 176.538 174.600 -0.267 0.000 1.026 221 S CA 1.272 59.306 58.200 -0.277 0.000 0.972 221 S CB -1.056 62.093 63.200 -0.085 0.000 0.814 221 S HN 0.498 nan 8.310 nan 0.000 0.477 222 L N 0.828 121.893 121.223 -0.263 0.000 2.046 222 L HA -0.119 4.225 4.340 0.005 0.000 0.208 222 L C 2.978 179.483 176.870 -0.607 0.000 1.077 222 L CA 1.191 55.768 54.840 -0.439 0.000 0.747 222 L CB -0.921 40.843 42.059 -0.492 0.000 0.896 222 L HN 0.445 nan 8.230 nan 0.000 0.432 223 C N -0.329 118.707 119.300 -0.441 0.000 2.413 223 C HA -0.140 4.324 4.460 0.005 0.000 0.276 223 C C 2.782 177.593 174.990 -0.298 0.000 1.236 223 C CA 0.613 59.416 59.018 -0.359 0.000 1.735 223 C CB -0.676 27.013 27.740 -0.085 0.000 2.031 223 C HN 0.493 nan 8.230 nan 0.000 0.474 224 E N 0.927 120.975 120.200 -0.253 0.000 2.106 224 E HA -0.128 4.225 4.350 0.005 0.000 0.192 224 E C 1.681 178.160 176.600 -0.203 0.000 0.984 224 E CA 1.129 57.406 56.400 -0.205 0.000 0.806 224 E CB -0.599 28.942 29.700 -0.264 0.000 0.750 224 E HN 0.618 nan 8.360 nan 0.000 0.458 225 D N 0.595 120.846 120.400 -0.248 0.000 2.123 225 D HA -0.135 4.508 4.640 0.005 0.000 0.196 225 D C 2.179 178.351 176.300 -0.212 0.000 0.992 225 D CA 0.697 54.571 54.000 -0.212 0.000 0.833 225 D CB -0.269 40.391 40.800 -0.233 0.000 0.954 225 D HN 0.197 nan 8.370 nan 0.000 0.455 226 L N 0.410 121.417 121.223 -0.360 0.000 2.093 226 L HA -0.115 4.228 4.340 0.005 0.000 0.208 226 L C 2.551 179.370 176.870 -0.085 0.000 1.085 226 L CA 0.529 55.111 54.840 -0.429 0.000 0.755 226 L CB -0.464 40.966 42.059 -1.049 0.000 0.904 226 L HN -0.053 nan 8.230 nan 0.000 0.435 227 V N -0.095 119.739 119.914 -0.134 0.000 2.332 227 V HA -0.293 3.830 4.120 0.005 0.000 0.248 227 V C 2.163 178.321 176.094 0.108 0.000 1.055 227 V CA 1.883 64.166 62.300 -0.028 0.000 1.038 227 V CB -0.526 31.139 31.823 -0.263 0.000 0.651 227 V HN 0.418 nan 8.190 nan 0.000 0.450 228 D N 0.075 120.499 120.400 0.039 0.000 2.097 228 D HA -0.134 4.509 4.640 0.005 0.000 0.195 228 D C 2.200 178.577 176.300 0.128 0.000 0.989 228 D CA 1.387 55.428 54.000 0.069 0.000 0.827 228 D CB -0.402 40.402 40.800 0.007 0.000 0.966 228 D HN 0.311 nan 8.370 nan 0.000 0.456 229 V N 0.920 120.908 119.914 0.123 0.000 2.287 229 V HA -0.265 3.858 4.120 0.005 0.000 0.248 229 V C 2.471 178.742 176.094 0.296 0.000 1.053 229 V CA 2.114 64.520 62.300 0.178 0.000 1.027 229 V CB -0.537 31.370 31.823 0.140 0.000 0.646 229 V HN 0.228 nan 8.190 nan 0.000 0.447 230 E N 0.177 120.615 120.200 0.396 0.000 2.038 230 E HA -0.234 4.120 4.350 0.005 0.000 0.195 230 E C 2.193 179.027 176.600 0.391 0.000 1.000 230 E CA 2.157 58.821 56.400 0.440 0.000 0.803 230 E CB -0.323 29.697 29.700 0.534 0.000 0.750 230 E HN 0.620 nan 8.360 nan 0.000 0.448 231 T N 0.354 115.115 114.554 0.345 0.000 2.665 231 T HA -0.263 4.090 4.350 0.005 0.000 0.268 231 T C 1.866 176.710 174.700 0.240 0.000 1.035 231 T CA 1.696 63.949 62.100 0.256 0.000 1.151 231 T CB -0.419 68.581 68.868 0.220 0.000 0.862 231 T HN 0.207 nan 8.240 nan 0.000 0.438 232 Q N 0.052 119.997 119.800 0.242 0.000 2.124 232 Q HA -0.034 4.309 4.340 0.005 0.000 0.202 232 Q C 1.828 178.026 176.000 0.330 0.000 0.977 232 Q CA 1.381 57.326 55.803 0.237 0.000 0.850 232 Q CB -0.566 28.281 28.738 0.182 0.000 0.901 232 Q HN 0.560 nan 8.270 nan 0.000 0.429 233 F N 0.111 120.207 119.950 0.244 0.000 2.259 233 F HA -0.111 4.419 4.527 0.006 0.000 0.298 233 F C 1.973 177.991 175.800 0.363 0.000 1.088 233 F CA 1.172 59.360 58.000 0.312 0.000 1.358 233 F CB 0.103 39.300 39.000 0.329 0.000 1.040 233 F HN 0.121 nan 8.300 nan 0.000 0.505 234 Q N -0.202 119.892 119.800 0.490 0.000 2.172 234 Q HA -0.138 4.205 4.340 0.005 0.000 0.200 234 Q C 2.288 178.459 176.000 0.285 0.000 0.964 234 Q CA 1.070 57.074 55.803 0.335 0.000 0.855 234 Q CB -0.768 28.070 28.738 0.167 0.000 0.918 234 Q HN 0.448 nan 8.270 nan 0.000 0.444 235 L N -0.346 121.035 121.223 0.264 0.000 2.027 235 L HA -0.119 4.225 4.340 0.005 0.000 0.206 235 L C 2.074 179.102 176.870 0.263 0.000 1.074 235 L CA 1.749 56.727 54.840 0.231 0.000 0.745 235 L CB -0.914 41.257 42.059 0.186 0.000 0.898 235 L HN 0.279 nan 8.230 nan 0.000 0.433 236 W N 0.993 122.372 121.300 0.131 0.000 2.301 236 W HA -0.312 4.352 4.660 0.006 0.000 0.325 236 W C 2.705 179.260 176.519 0.060 0.000 1.250 236 W CA 2.661 60.092 57.345 0.144 0.000 1.261 236 W CB -0.204 29.276 29.460 0.034 0.000 1.157 236 W HN 0.062 nan 8.180 nan 0.000 0.473 237 R N -0.985 119.773 120.500 0.431 0.000 2.113 237 R HA -0.255 4.088 4.340 0.005 0.000 0.244 237 R C 2.265 178.499 176.300 -0.110 0.000 1.142 237 R CA 2.043 58.257 56.100 0.190 0.000 0.953 237 R CB -1.381 29.139 30.300 0.367 0.000 0.860 237 R HN 0.341 nan 8.270 nan 0.000 0.438 238 F N 1.509 121.368 119.950 -0.152 0.000 2.146 238 F HA -0.083 4.446 4.527 0.004 0.000 0.298 238 F C 2.357 177.925 175.800 -0.386 0.000 1.096 238 F CA 1.303 59.179 58.000 -0.207 0.000 1.275 238 F CB -0.001 38.931 39.000 -0.113 0.000 1.008 238 F HN -0.181 nan 8.300 nan 0.000 0.480 239 R N -0.964 119.250 120.500 -0.478 0.000 2.115 239 R HA -0.165 4.179 4.340 0.005 0.000 0.226 239 R C 2.438 177.842 176.300 -1.494 0.000 1.100 239 R CA 1.244 56.868 56.100 -0.792 0.000 0.980 239 R CB -0.982 28.998 30.300 -0.533 0.000 0.875 239 R HN 0.488 nan 8.270 nan 0.000 0.445 240 H N 0.904 118.800 119.070 -1.957 0.000 2.321 240 H HA -0.124 4.435 4.556 0.005 0.000 0.300 240 H C 2.040 176.693 175.328 -1.126 0.000 1.087 240 H CA 1.647 56.461 56.048 -2.057 0.000 1.319 240 H CB 0.087 28.761 29.762 -1.814 0.000 1.379 240 H HN 0.069 nan 8.280 nan 0.000 0.501 241 M N 0.735 119.749 119.600 -0.977 0.000 2.159 241 M HA -0.143 4.341 4.480 0.005 0.000 0.263 241 M C 1.915 177.744 176.300 -0.785 0.000 1.063 241 M CA 1.332 56.159 55.300 -0.788 0.000 1.110 241 M CB -0.503 31.791 32.600 -0.510 0.000 1.374 241 M HN 0.179 nan 8.290 nan 0.000 0.411 242 R N -0.108 119.867 120.500 -0.876 0.000 2.115 242 R HA -0.008 4.335 4.340 0.005 0.000 0.230 242 R C 2.089 178.065 176.300 -0.540 0.000 1.111 242 R CA 1.801 57.479 56.100 -0.703 0.000 0.976 242 R CB -1.563 28.290 30.300 -0.746 0.000 0.870 242 R HN 0.461 nan 8.270 nan 0.000 0.445 243 T N 1.009 115.181 114.554 -0.636 0.000 2.701 243 T HA -0.073 4.281 4.350 0.005 0.000 0.263 243 T C 2.073 176.515 174.700 -0.430 0.000 1.040 243 T CA 1.445 63.263 62.100 -0.471 0.000 1.147 243 T CB -0.357 68.215 68.868 -0.493 0.000 0.865 243 T HN -0.057 nan 8.240 nan 0.000 0.426 244 V N 2.043 121.612 119.914 -0.576 0.000 2.317 244 V HA -0.292 3.831 4.120 0.005 0.000 0.251 244 V C 2.536 178.407 176.094 -0.372 0.000 1.065 244 V CA 1.856 63.879 62.300 -0.461 0.000 1.049 244 V CB -0.802 30.683 31.823 -0.564 0.000 0.651 244 V HN 0.498 nan 8.190 nan 0.000 0.450 245 M N 0.106 119.459 119.600 -0.411 0.000 2.117 245 M HA -0.191 4.292 4.480 0.005 0.000 0.262 245 M C 2.395 178.577 176.300 -0.197 0.000 1.065 245 M CA 2.127 57.233 55.300 -0.325 0.000 1.114 245 M CB -0.525 31.897 32.600 -0.296 0.000 1.361 245 M HN 0.470 nan 8.290 nan 0.000 0.408 246 R N -0.664 119.721 120.500 -0.192 0.000 2.240 246 R HA 0.067 4.410 4.340 0.005 0.000 0.203 246 R C 1.612 177.855 176.300 -0.095 0.000 1.011 246 R CA 0.666 56.697 56.100 -0.116 0.000 1.007 246 R CB -0.428 29.812 30.300 -0.100 0.000 0.911 246 R HN 0.181 nan 8.270 nan 0.000 0.468 247 V N 1.877 121.712 119.914 -0.132 0.000 2.436 247 V HA -0.011 4.112 4.120 0.005 0.000 0.240 247 V C 2.059 178.131 176.094 -0.037 0.000 1.040 247 V CA 1.444 63.679 62.300 -0.109 0.000 1.052 247 V CB 0.084 31.784 31.823 -0.205 0.000 0.707 247 V HN 0.466 nan 8.190 nan 0.000 0.469 248 I N -2.792 117.741 120.570 -0.061 0.000 4.139 248 I HA 0.662 4.836 4.170 0.005 0.000 0.335 248 I C 1.248 177.328 176.117 -0.063 0.000 1.327 248 I CA 0.586 61.874 61.300 -0.019 0.000 1.112 248 I CB 0.097 38.106 38.000 0.015 0.000 1.058 248 I HN 0.295 nan 8.210 nan 0.000 0.396 249 G N 2.485 111.213 108.800 -0.119 0.000 2.583 249 G HA2 -0.360 3.604 3.960 0.005 0.000 0.292 249 G HA3 -0.360 3.604 3.960 0.005 0.000 0.292 249 G C 0.068 174.833 174.900 -0.224 0.000 1.203 249 G CA 0.783 45.825 45.100 -0.096 0.000 0.987 249 G HN 0.335 nan 8.290 nan 0.000 0.554 250 F N 3.084 123.003 119.950 -0.052 0.000 2.731 250 F HA 0.314 4.844 4.527 0.004 0.000 0.304 250 F C 1.815 177.591 175.800 -0.040 0.000 1.133 250 F CA 0.536 58.508 58.000 -0.046 0.000 1.380 250 F CB 0.131 39.107 39.000 -0.041 0.000 1.079 250 F HN 0.144 nan 8.300 nan 0.000 0.550 251 K N 0.805 121.223 120.400 0.029 0.000 2.336 251 K HA 0.138 4.462 4.320 0.005 0.000 0.262 251 K C 0.714 177.302 176.600 -0.020 0.000 0.992 251 K CA -0.384 55.906 56.287 0.006 0.000 0.927 251 K CB 0.563 33.056 32.500 -0.012 0.000 0.956 251 K HN 0.078 nan 8.250 nan 0.000 0.495 252 R N 0.336 120.821 120.500 -0.025 0.000 2.641 252 R HA 0.064 4.407 4.340 0.005 0.000 0.269 252 R C 0.565 176.834 176.300 -0.050 0.000 1.074 252 R CA -0.127 55.945 56.100 -0.047 0.000 1.133 252 R CB 0.493 30.760 30.300 -0.056 0.000 1.029 252 R HN 0.746 nan 8.270 nan 0.000 0.488 253 G N -0.195 108.567 108.800 -0.063 0.000 2.503 253 G HA2 0.025 3.988 3.960 0.005 0.000 0.257 253 G HA3 0.025 3.988 3.960 0.005 0.000 0.257 253 G C 1.249 176.130 174.900 -0.031 0.000 1.214 253 G CA -0.264 44.815 45.100 -0.034 0.000 0.839 253 G HN 0.711 nan 8.290 nan 0.000 0.559 254 T N -0.875 113.685 114.554 0.011 0.000 2.737 254 T HA -0.142 4.211 4.350 0.005 0.000 0.269 254 T C 2.294 176.990 174.700 -0.007 0.000 1.040 254 T CA 1.704 63.809 62.100 0.008 0.000 1.142 254 T CB -0.471 68.428 68.868 0.051 0.000 0.861 254 T HN 0.680 nan 8.240 nan 0.000 0.456 255 G N 0.268 109.065 108.800 -0.004 0.000 2.776 255 G HA2 0.372 4.335 3.960 0.005 0.000 0.209 255 G HA3 0.372 4.335 3.960 0.005 0.000 0.209 255 G C 1.249 176.070 174.900 -0.131 0.000 1.145 255 G CA 0.043 45.123 45.100 -0.032 0.000 0.791 255 G HN 1.355 nan 8.290 nan 0.000 0.530 256 G N -0.622 108.092 108.800 -0.142 0.000 2.195 256 G HA2 -0.211 3.752 3.960 0.005 0.000 0.224 256 G HA3 -0.211 3.752 3.960 0.005 0.000 0.224 256 G C 0.789 175.526 174.900 -0.272 0.000 0.990 256 G CA 0.776 45.770 45.100 -0.177 0.000 0.639 256 G HN 1.460 nan 8.290 nan 0.000 0.514 257 S N 0.303 115.772 115.700 -0.384 0.000 2.634 257 S HA 0.582 5.055 4.470 0.005 0.000 0.261 257 S C 1.904 176.350 174.600 -0.257 0.000 1.271 257 S CA 0.960 58.858 58.200 -0.502 0.000 0.985 257 S CB 1.450 64.176 63.200 -0.790 0.000 0.968 257 S HN 1.624 nan 8.310 nan 0.000 0.568 258 S N 0.612 116.194 115.700 -0.197 0.000 2.500 258 S HA 0.272 4.745 4.470 0.005 0.000 0.239 258 S C 1.484 176.065 174.600 -0.031 0.000 0.989 258 S CA 0.734 58.895 58.200 -0.065 0.000 0.951 258 S CB -1.636 61.563 63.200 -0.000 0.000 0.759 258 S HN 2.130 nan 8.310 nan 0.000 0.523 259 G N 0.729 109.512 108.800 -0.029 0.000 2.742 259 G HA2 -0.340 3.624 3.960 0.005 0.000 0.255 259 G HA3 -0.340 3.624 3.960 0.005 0.000 0.255 259 G C 0.647 175.518 174.900 -0.047 0.000 1.322 259 G CA 0.083 45.157 45.100 -0.045 0.000 0.967 259 G HN 0.801 nan 8.290 nan 0.000 0.556 260 V N 2.234 122.017 119.914 -0.219 0.000 2.278 260 V HA -0.128 3.995 4.120 0.005 0.000 0.251 260 V C 3.306 179.354 176.094 -0.076 0.000 1.062 260 V CA 3.692 65.820 62.300 -0.287 0.000 1.038 260 V CB -1.492 29.913 31.823 -0.697 0.000 0.646 260 V HN 1.626 nan 8.190 nan 0.000 0.447 261 G N -1.452 107.372 108.800 0.040 0.000 2.469 261 G HA2 -0.331 3.632 3.960 0.005 0.000 0.219 261 G HA3 -0.331 3.632 3.960 0.005 0.000 0.219 261 G C 1.622 176.608 174.900 0.143 0.000 1.150 261 G CA 1.113 46.285 45.100 0.119 0.000 0.763 261 G HN 0.528 nan 8.290 nan 0.000 0.561 262 F N 0.745 120.680 119.950 -0.025 0.000 2.186 262 F HA 0.074 4.604 4.527 0.005 0.000 0.299 262 F C 2.480 178.288 175.800 0.014 0.000 1.090 262 F CA 0.738 58.727 58.000 -0.019 0.000 1.307 262 F CB 0.063 39.021 39.000 -0.069 0.000 1.019 262 F HN 0.039 nan 8.300 nan 0.000 0.489 263 L N -0.197 121.028 121.223 0.004 0.000 2.056 263 L HA -0.226 4.117 4.340 0.005 0.000 0.207 263 L C 2.418 179.255 176.870 -0.054 0.000 1.078 263 L CA 1.280 56.091 54.840 -0.049 0.000 0.749 263 L CB -0.854 41.202 42.059 -0.005 0.000 0.901 263 L HN 0.175 nan 8.230 nan 0.000 0.433 264 Q N -0.341 119.438 119.800 -0.034 0.000 2.181 264 Q HA -0.253 4.090 4.340 0.005 0.000 0.205 264 Q C 2.292 178.279 176.000 -0.021 0.000 0.980 264 Q CA 1.448 57.246 55.803 -0.008 0.000 0.862 264 Q CB 0.019 28.770 28.738 0.021 0.000 0.905 264 Q HN 0.531 nan 8.270 nan 0.000 0.429 265 Q N -0.691 119.077 119.800 -0.053 0.000 2.084 265 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 265 Q C 2.065 178.002 176.000 -0.104 0.000 0.978 265 Q CA 1.231 56.990 55.803 -0.074 0.000 0.844 265 Q CB -0.130 28.552 28.738 -0.093 0.000 0.898 265 Q HN 0.397 nan 8.270 nan 0.000 0.426 266 A N 0.766 123.500 122.820 -0.143 0.000 1.933 266 A HA -0.154 4.169 4.320 0.005 0.000 0.218 266 A C 2.012 179.566 177.584 -0.050 0.000 1.175 266 A CA 1.026 53.014 52.037 -0.082 0.000 0.628 266 A CB -0.626 18.367 19.000 -0.012 0.000 0.814 266 A HN 0.307 nan 8.150 nan 0.000 0.444 267 L N -0.967 120.248 121.223 -0.013 0.000 2.265 267 L HA -0.152 4.191 4.340 0.005 0.000 0.215 267 L C 2.668 179.506 176.870 -0.055 0.000 1.117 267 L CA 0.858 55.699 54.840 0.003 0.000 0.782 267 L CB -0.202 41.888 42.059 0.053 0.000 0.914 267 L HN 0.439 nan 8.230 nan 0.000 0.441 268 A N -1.026 121.754 122.820 -0.067 0.000 2.251 268 A HA 0.208 4.531 4.320 0.005 0.000 0.209 268 A C 0.715 178.228 177.584 -0.119 0.000 1.187 268 A CA -0.086 51.903 52.037 -0.081 0.000 0.823 268 A CB -0.119 18.852 19.000 -0.050 0.000 0.846 268 A HN 0.141 nan 8.150 nan 0.000 0.486 269 L N -0.286 120.846 121.223 -0.152 0.000 2.436 269 L HA 0.387 4.730 4.340 0.005 0.000 0.265 269 L C 0.708 177.396 176.870 -0.303 0.000 1.168 269 L CA 0.696 55.413 54.840 -0.205 0.000 0.815 269 L CB 1.186 43.104 42.059 -0.235 0.000 1.109 269 L HN 0.093 nan 8.230 nan 0.000 0.462 270 T N 0.821 115.208 114.554 -0.279 0.000 2.824 270 T HA 0.392 4.745 4.350 0.005 0.000 0.282 270 T C 0.900 175.407 174.700 -0.322 0.000 0.993 270 T CA -0.370 61.544 62.100 -0.309 0.000 0.967 270 T CB 0.346 69.095 68.868 -0.198 0.000 0.960 270 T HN 0.278 nan 8.240 nan 0.000 0.441 271 F N 3.089 122.790 119.950 -0.414 0.000 2.128 271 F HA 0.291 4.821 4.527 0.005 0.000 0.295 271 F C 0.837 176.227 175.800 -0.683 0.000 1.100 271 F CA 0.735 58.290 58.000 -0.742 0.000 1.260 271 F CB -0.020 38.073 39.000 -1.512 0.000 1.009 271 F HN 0.546 nan 8.300 nan 0.000 0.476 272 F N 0.267 120.188 119.950 -0.047 0.000 2.523 272 F HA 0.381 4.911 4.527 0.005 0.000 0.322 272 F C -1.758 173.968 175.800 -0.123 0.000 1.361 272 F CA -3.310 54.387 58.000 -0.506 0.000 1.151 272 F CB -0.518 38.086 39.000 -0.660 0.000 1.391 272 F HN -0.212 nan 8.300 nan 0.000 0.566 273 P HA -0.213 nan 4.420 nan 0.000 0.215 273 P C 1.136 178.609 177.300 0.288 0.000 1.157 273 P CA 1.710 64.962 63.100 0.254 0.000 0.874 273 P CB 0.457 32.303 31.700 0.242 0.000 0.790 274 E N -0.347 120.056 120.200 0.338 0.000 2.171 274 E HA -0.139 4.214 4.350 0.005 0.000 0.197 274 E C 2.182 178.881 176.600 0.165 0.000 0.997 274 E CA 0.822 57.445 56.400 0.373 0.000 0.810 274 E CB -0.910 29.191 29.700 0.669 0.000 0.738 274 E HN 0.246 nan 8.360 nan 0.000 0.467 275 L N -0.924 120.274 121.223 -0.042 0.000 2.109 275 L HA -0.104 4.240 4.340 0.005 0.000 0.207 275 L C 1.774 178.452 176.870 -0.320 0.000 1.086 275 L CA 0.902 55.532 54.840 -0.351 0.000 0.760 275 L CB -0.161 41.622 42.059 -0.461 0.000 0.910 275 L HN 0.167 nan 8.230 nan 0.000 0.437 276 F N -0.209 119.728 119.950 -0.021 0.000 2.270 276 F HA -0.124 4.406 4.527 0.005 0.000 0.295 276 F C 2.257 178.055 175.800 -0.003 0.000 1.087 276 F CA 0.679 58.668 58.000 -0.017 0.000 1.365 276 F CB -0.219 38.782 39.000 0.002 0.000 1.056 276 F HN 0.050 nan 8.300 nan 0.000 0.506 277 D N 0.064 120.589 120.400 0.209 0.000 2.123 277 D HA -0.187 4.457 4.640 0.005 0.000 0.196 277 D C 2.478 178.838 176.300 0.101 0.000 0.992 277 D CA 1.114 55.206 54.000 0.153 0.000 0.833 277 D CB -0.836 40.069 40.800 0.174 0.000 0.954 277 D HN 0.107 nan 8.370 nan 0.000 0.455 278 V N 0.821 120.782 119.914 0.079 0.000 2.546 278 V HA -0.278 3.845 4.120 0.005 0.000 0.254 278 V C 2.027 178.090 176.094 -0.051 0.000 1.076 278 V CA 1.549 63.873 62.300 0.040 0.000 1.087 278 V CB -0.212 31.662 31.823 0.084 0.000 0.674 278 V HN 0.030 nan 8.190 nan 0.000 0.470 279 R N -0.213 120.236 120.500 -0.085 0.000 2.211 279 R HA -0.133 4.210 4.340 0.005 0.000 0.240 279 R C 2.270 178.557 176.300 -0.023 0.000 1.144 279 R CA 1.820 57.868 56.100 -0.087 0.000 0.992 279 R CB -1.362 28.914 30.300 -0.040 0.000 0.869 279 R HN 0.496 nan 8.270 nan 0.000 0.462 280 T N -0.557 114.004 114.554 0.011 0.000 2.867 280 T HA -0.086 4.268 4.350 0.005 0.000 0.268 280 T C 1.507 176.222 174.700 0.025 0.000 1.057 280 T CA 1.680 63.796 62.100 0.026 0.000 1.136 280 T CB -0.071 68.822 68.868 0.042 0.000 0.874 280 T HN 0.492 nan 8.240 nan 0.000 0.466 281 S N -0.192 115.524 115.700 0.026 0.000 2.520 281 S HA 0.255 4.728 4.470 0.005 0.000 0.219 281 S C 0.696 175.315 174.600 0.031 0.000 1.028 281 S CA -0.442 57.778 58.200 0.033 0.000 0.921 281 S CB -0.255 62.973 63.200 0.047 0.000 0.844 281 S HN 0.275 nan 8.310 nan 0.000 0.495 282 V N 3.231 123.154 119.914 0.015 0.000 2.694 282 V HA 0.484 4.608 4.120 0.005 0.000 0.306 282 V C 0.869 176.982 176.094 0.032 0.000 1.054 282 V CA 1.266 63.581 62.300 0.025 0.000 1.161 282 V CB -0.429 31.380 31.823 -0.022 0.000 0.916 282 V HN 1.156 nan 8.190 nan 0.000 0.490 283 G N 0.000 108.829 108.800 0.048 0.000 5.446 283 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 283 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 283 G CA 0.000 45.126 45.100 0.043 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925