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 2jex_1_A DATA FIRST_RESID 3 DATA SEQUENCE TACERLHVAQ ETQMQLIEKS SDKLQDHILY WTAVRTENTL LYAARKKGVT DATA SEQUENCE VLGHCRVPHS VVCQERAKQA IEMQLSLQEL SKTEFGDEPW SLLDTSWDRY DATA SEQUENCE MSEPKRCFKK GARVVEVEFD GNASNTNWYT VYSNLYMRTE DGWQLAKAGA DATA SEQUENCE DGTGLYYCTM AGAGRIYYSA FGDEAARFST TGHYSVRDQD RVYAGVS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.707 174.700 0.012 0.000 1.109 3 T CA 0.000 62.104 62.100 0.006 0.000 1.349 3 T CB 0.000 68.871 68.868 0.005 0.000 0.612 4 A N 0.105 122.931 122.820 0.010 0.000 2.015 4 A HA 0.064 4.487 4.320 0.172 0.000 0.219 4 A C 2.487 180.083 177.584 0.021 0.000 1.163 4 A CA 1.613 53.658 52.037 0.013 0.000 0.646 4 A CB -1.113 17.892 19.000 0.008 0.000 0.806 4 A HN 0.663 nan 8.150 nan 0.000 0.448 5 C N -0.518 118.794 119.300 0.020 0.000 2.475 5 C HA 0.001 4.564 4.460 0.172 0.000 0.279 5 C C 2.604 177.622 174.990 0.046 0.000 1.322 5 C CA 1.250 60.286 59.018 0.029 0.000 1.734 5 C CB -1.000 26.750 27.740 0.016 0.000 2.005 5 C HN 0.727 nan 8.230 nan 0.000 0.495 6 E N -0.150 120.071 120.200 0.035 0.000 2.112 6 E HA -0.134 4.319 4.350 0.172 0.000 0.190 6 E C 2.348 178.996 176.600 0.080 0.000 0.979 6 E CA 0.565 56.996 56.400 0.052 0.000 0.814 6 E CB -0.210 29.503 29.700 0.022 0.000 0.762 6 E HN 0.509 nan 8.360 nan 0.000 0.460 7 R N 0.744 121.273 120.500 0.048 0.000 2.092 7 R HA -0.132 4.311 4.340 0.172 0.000 0.231 7 R C 2.321 178.642 176.300 0.034 0.000 1.119 7 R CA 0.758 56.879 56.100 0.035 0.000 0.970 7 R CB -0.161 30.152 30.300 0.020 0.000 0.864 7 R HN 0.135 nan 8.270 nan 0.000 0.440 8 L N 0.272 121.521 121.223 0.043 0.000 2.012 8 L HA -0.204 4.239 4.340 0.172 0.000 0.210 8 L C 2.162 179.061 176.870 0.048 0.000 1.073 8 L CA 2.294 57.156 54.840 0.037 0.000 0.748 8 L CB -0.760 41.326 42.059 0.044 0.000 0.891 8 L HN 0.274 nan 8.230 nan 0.000 0.431 9 H N -1.541 117.526 119.070 -0.005 0.000 2.353 9 H HA -0.125 4.536 4.556 0.175 0.000 0.300 9 H C 2.004 177.325 175.328 -0.012 0.000 1.090 9 H CA 2.215 58.260 56.048 -0.006 0.000 1.327 9 H CB -0.177 29.582 29.762 -0.005 0.000 1.383 9 H HN 0.197 nan 8.280 nan 0.000 0.508 10 V N 0.633 120.541 119.914 -0.010 0.000 2.358 10 V HA -0.221 4.002 4.120 0.172 0.000 0.246 10 V C 2.737 178.772 176.094 -0.098 0.000 1.047 10 V CA 1.595 63.858 62.300 -0.062 0.000 1.035 10 V CB -1.228 30.603 31.823 0.012 0.000 0.658 10 V HN 0.693 nan 8.190 nan 0.000 0.452 11 A N -0.750 122.027 122.820 -0.072 0.000 1.933 11 A HA -0.264 4.159 4.320 0.172 0.000 0.218 11 A C 2.189 179.701 177.584 -0.119 0.000 1.175 11 A CA 1.849 53.834 52.037 -0.087 0.000 0.628 11 A CB -0.412 18.549 19.000 -0.065 0.000 0.814 11 A HN 0.622 nan 8.150 nan 0.000 0.444 12 Q N -1.242 118.485 119.800 -0.123 0.000 2.123 12 Q HA -0.148 4.295 4.340 0.172 0.000 0.199 12 Q C 2.048 177.960 176.000 -0.147 0.000 0.966 12 Q CA 1.430 57.158 55.803 -0.125 0.000 0.845 12 Q CB -0.079 28.600 28.738 -0.098 0.000 0.907 12 Q HN 0.730 nan 8.270 nan 0.000 0.439 13 E N -0.083 119.983 120.200 -0.224 0.000 2.150 13 E HA -0.125 4.328 4.350 0.172 0.000 0.193 13 E C 1.717 178.248 176.600 -0.116 0.000 0.985 13 E CA 1.433 57.705 56.400 -0.213 0.000 0.814 13 E CB 0.087 29.583 29.700 -0.339 0.000 0.752 13 E HN 0.201 nan 8.360 nan 0.000 0.466 14 T N 0.381 114.873 114.554 -0.103 0.000 2.746 14 T HA -0.169 4.284 4.350 0.172 0.000 0.267 14 T C 1.706 176.392 174.700 -0.023 0.000 1.039 14 T CA 1.460 63.523 62.100 -0.061 0.000 1.142 14 T CB -0.198 68.631 68.868 -0.066 0.000 0.866 14 T HN 0.252 nan 8.240 nan 0.000 0.444 15 Q N 0.227 120.000 119.800 -0.046 0.000 2.050 15 Q HA 0.001 4.444 4.340 0.172 0.000 0.202 15 Q C 2.318 178.368 176.000 0.084 0.000 0.980 15 Q CA 1.348 57.180 55.803 0.047 0.000 0.840 15 Q CB -0.254 28.432 28.738 -0.087 0.000 0.898 15 Q HN 0.444 nan 8.270 nan 0.000 0.424 16 M N 0.203 119.806 119.600 0.005 0.000 2.229 16 M HA -0.226 4.357 4.480 0.172 0.000 0.264 16 M C 1.886 178.182 176.300 -0.006 0.000 1.063 16 M CA 1.504 56.801 55.300 -0.004 0.000 1.114 16 M CB 0.181 32.764 32.600 -0.030 0.000 1.387 16 M HN 0.182 nan 8.290 nan 0.000 0.420 17 Q N -0.235 119.558 119.800 -0.012 0.000 2.123 17 Q HA -0.108 4.335 4.340 0.172 0.000 0.199 17 Q C 1.910 177.906 176.000 -0.007 0.000 0.966 17 Q CA 1.219 57.014 55.803 -0.013 0.000 0.845 17 Q CB 0.018 28.744 28.738 -0.020 0.000 0.907 17 Q HN 0.521 nan 8.270 nan 0.000 0.439 18 L N -0.143 121.088 121.223 0.012 0.000 2.179 18 L HA -0.083 4.360 4.340 0.172 0.000 0.208 18 L C 2.077 178.924 176.870 -0.039 0.000 1.096 18 L CA 0.459 55.300 54.840 0.002 0.000 0.779 18 L CB -0.102 41.991 42.059 0.058 0.000 0.922 18 L HN 0.230 nan 8.230 nan 0.000 0.443 19 I N -0.210 120.333 120.570 -0.044 0.000 2.179 19 I HA -0.280 3.994 4.170 0.172 0.000 0.242 19 I C 2.434 178.525 176.117 -0.042 0.000 1.088 19 I CA 1.361 62.614 61.300 -0.078 0.000 1.357 19 I CB -0.244 37.721 38.000 -0.057 0.000 1.051 19 I HN 0.250 nan 8.210 nan 0.000 0.409 20 E N 0.885 121.071 120.200 -0.024 0.000 2.070 20 E HA -0.320 4.134 4.350 0.172 0.000 0.197 20 E C 2.185 178.774 176.600 -0.017 0.000 1.004 20 E CA 1.573 57.963 56.400 -0.017 0.000 0.805 20 E CB -0.185 29.508 29.700 -0.013 0.000 0.744 20 E HN 0.379 nan 8.360 nan 0.000 0.451 21 K N 0.887 121.275 120.400 -0.019 0.000 2.063 21 K HA -0.156 4.267 4.320 0.172 0.000 0.208 21 K C 0.844 177.436 176.600 -0.014 0.000 1.048 21 K CA 1.343 57.619 56.287 -0.019 0.000 0.928 21 K CB -0.081 32.403 32.500 -0.027 0.000 0.713 21 K HN 0.000 nan 8.250 nan 0.000 0.442 22 S N 0.512 116.204 115.700 -0.012 0.000 3.484 22 S HA -0.154 4.419 4.470 0.172 0.000 0.384 22 S C -0.297 174.323 174.600 0.034 0.000 0.932 22 S CA 0.431 58.637 58.200 0.011 0.000 1.293 22 S CB -1.505 61.696 63.200 0.001 0.000 0.919 22 S HN 0.568 nan 8.310 nan 0.000 0.540 23 S N 0.632 116.348 115.700 0.027 0.000 2.593 23 S HA 0.341 4.914 4.470 0.172 0.000 0.269 23 S C 0.668 175.311 174.600 0.071 0.000 1.334 23 S CA -0.255 57.931 58.200 -0.024 0.000 1.015 23 S CB 0.528 63.628 63.200 -0.166 0.000 0.912 23 S HN 0.565 nan 8.310 nan 0.000 0.541 24 D N 1.259 121.686 120.400 0.045 0.000 2.402 24 D HA 0.160 4.903 4.640 0.172 0.000 0.216 24 D C -0.308 176.051 176.300 0.098 0.000 1.128 24 D CA -0.053 54.018 54.000 0.118 0.000 0.833 24 D CB 0.393 41.227 40.800 0.058 0.000 0.971 24 D HN 0.273 nan 8.370 nan 0.000 0.503 25 K N 1.429 121.809 120.400 -0.033 0.000 2.183 25 K HA 0.134 4.557 4.320 0.172 0.000 0.274 25 K C 0.793 177.308 176.600 -0.142 0.000 1.009 25 K CA -0.608 55.649 56.287 -0.049 0.000 0.888 25 K CB 1.327 33.779 32.500 -0.080 0.000 1.078 25 K HN -0.245 nan 8.250 nan 0.000 0.459 26 L N 3.148 124.371 121.223 0.000 0.000 2.081 26 L HA -0.142 4.301 4.340 0.172 0.000 0.212 26 L C 1.754 178.535 176.870 -0.147 0.000 1.080 26 L CA 1.928 56.715 54.840 -0.089 0.000 0.754 26 L CB -0.706 41.215 42.059 -0.230 0.000 0.893 26 L HN 0.946 nan 8.230 nan 0.000 0.433 27 Q N -0.425 119.295 119.800 -0.133 0.000 2.119 27 Q HA -0.187 4.256 4.340 0.172 0.000 0.201 27 Q C 1.867 177.798 176.000 -0.115 0.000 0.972 27 Q CA 1.882 57.621 55.803 -0.107 0.000 0.847 27 Q CB -0.313 28.377 28.738 -0.080 0.000 0.903 27 Q HN 0.563 nan 8.270 nan 0.000 0.433 28 D N -0.995 119.281 120.400 -0.207 0.000 2.178 28 D HA -0.161 4.582 4.640 0.172 0.000 0.201 28 D C 1.513 177.721 176.300 -0.153 0.000 0.980 28 D CA 1.025 54.893 54.000 -0.220 0.000 0.842 28 D CB -0.021 40.584 40.800 -0.324 0.000 0.948 28 D HN 0.469 nan 8.370 nan 0.000 0.472 29 H N 0.345 119.420 119.070 0.009 0.000 2.403 29 H HA 0.094 4.789 4.556 0.231 0.000 0.298 29 H C 2.514 177.949 175.328 0.177 0.000 1.059 29 H CA 0.166 56.256 56.048 0.070 0.000 1.363 29 H CB -0.137 29.640 29.762 0.025 0.000 1.410 29 H HN 0.186 nan 8.280 nan 0.000 0.528 30 I N 0.393 121.054 120.570 0.152 0.000 2.151 30 I HA -0.284 3.989 4.170 0.172 0.000 0.243 30 I C 2.180 178.370 176.117 0.123 0.000 1.080 30 I CA 0.910 62.275 61.300 0.108 0.000 1.339 30 I CB -0.226 37.769 38.000 -0.009 0.000 1.039 30 I HN 0.105 nan 8.210 nan 0.000 0.409 31 L N -0.100 121.164 121.223 0.068 0.000 2.042 31 L HA -0.263 4.180 4.340 0.172 0.000 0.210 31 L C 2.471 179.368 176.870 0.046 0.000 1.076 31 L CA 1.910 56.774 54.840 0.040 0.000 0.749 31 L CB -1.382 40.681 42.059 0.007 0.000 0.893 31 L HN 0.290 nan 8.230 nan 0.000 0.432 32 Y N -1.594 118.671 120.300 -0.058 0.000 2.128 32 Y HA -0.292 4.376 4.550 0.195 0.000 0.284 32 Y C 2.241 178.006 175.900 -0.224 0.000 1.154 32 Y CA 1.667 59.663 58.100 -0.174 0.000 1.149 32 Y CB -0.575 37.740 38.460 -0.242 0.000 0.976 32 Y HN 0.152 nan 8.280 nan 0.000 0.505 33 W N 0.406 121.699 121.300 -0.012 0.000 2.467 33 W HA -0.102 4.585 4.660 0.046 0.000 0.275 33 W C 2.736 179.171 176.519 -0.140 0.000 1.239 33 W CA 1.855 59.130 57.345 -0.117 0.000 1.266 33 W CB -0.516 28.958 29.460 0.024 0.000 1.112 33 W HN 0.206 nan 8.180 nan 0.000 0.576 34 T N -2.655 111.960 114.554 0.103 0.000 2.915 34 T HA -0.033 4.420 4.350 0.172 0.000 0.269 34 T C 1.822 176.501 174.700 -0.036 0.000 1.071 34 T CA 1.250 63.372 62.100 0.036 0.000 1.132 34 T CB -0.508 68.377 68.868 0.028 0.000 0.878 34 T HN 0.049 nan 8.240 nan 0.000 0.479 35 A N 1.004 123.756 122.820 -0.114 0.000 1.970 35 A HA 0.240 4.663 4.320 0.172 0.000 0.216 35 A C 2.545 180.005 177.584 -0.207 0.000 1.170 35 A CA 1.000 52.943 52.037 -0.157 0.000 0.645 35 A CB -0.777 18.110 19.000 -0.187 0.000 0.816 35 A HN 0.401 nan 8.150 nan 0.000 0.447 36 V N 0.318 120.042 119.914 -0.316 0.000 2.343 36 V HA -0.254 3.970 4.120 0.172 0.000 0.247 36 V C 2.607 178.650 176.094 -0.085 0.000 1.051 36 V CA 2.238 64.379 62.300 -0.264 0.000 1.036 36 V CB -0.859 30.749 31.823 -0.359 0.000 0.654 36 V HN 0.692 nan 8.190 nan 0.000 0.451 37 R N 0.146 120.632 120.500 -0.022 0.000 2.080 37 R HA -0.187 4.257 4.340 0.172 0.000 0.236 37 R C 2.398 178.689 176.300 -0.015 0.000 1.137 37 R CA 2.332 58.432 56.100 -0.001 0.000 0.943 37 R CB -0.668 29.645 30.300 0.022 0.000 0.846 37 R HN 0.531 nan 8.270 nan 0.000 0.431 38 T N 0.873 115.412 114.554 -0.024 0.000 2.635 38 T HA -0.239 4.214 4.350 0.172 0.000 0.267 38 T C 1.616 176.307 174.700 -0.016 0.000 1.040 38 T CA 1.802 63.892 62.100 -0.017 0.000 1.156 38 T CB -0.377 68.476 68.868 -0.025 0.000 0.863 38 T HN 0.484 nan 8.240 nan 0.000 0.430 39 E N 1.096 121.273 120.200 -0.038 0.000 2.049 39 E HA -0.221 4.232 4.350 0.172 0.000 0.198 39 E C 2.052 178.649 176.600 -0.005 0.000 1.007 39 E CA 1.345 57.727 56.400 -0.030 0.000 0.809 39 E CB -0.117 29.547 29.700 -0.060 0.000 0.749 39 E HN 0.416 nan 8.360 nan 0.000 0.450 40 N N -0.446 118.249 118.700 -0.009 0.000 2.409 40 N HA -0.061 4.782 4.740 0.172 0.000 0.179 40 N C 1.674 177.216 175.510 0.054 0.000 1.032 40 N CA 1.234 54.292 53.050 0.014 0.000 0.898 40 N CB -0.019 38.460 38.487 -0.015 0.000 0.971 40 N HN 0.197 nan 8.380 nan 0.000 0.441 41 T N 1.986 116.565 114.554 0.041 0.000 2.737 41 T HA 0.025 4.478 4.350 0.172 0.000 0.265 41 T C 2.237 177.002 174.700 0.108 0.000 1.038 41 T CA 0.646 62.794 62.100 0.079 0.000 1.144 41 T CB -0.140 68.754 68.868 0.044 0.000 0.866 41 T HN 0.105 nan 8.240 nan 0.000 0.434 42 L N 0.530 121.789 121.223 0.061 0.000 2.046 42 L HA -0.029 4.414 4.340 0.172 0.000 0.208 42 L C 2.512 179.410 176.870 0.047 0.000 1.077 42 L CA 1.125 55.992 54.840 0.045 0.000 0.747 42 L CB -0.704 41.370 42.059 0.026 0.000 0.896 42 L HN 0.216 nan 8.230 nan 0.000 0.432 43 L N -1.544 119.713 121.223 0.057 0.000 2.046 43 L HA -0.259 4.185 4.340 0.172 0.000 0.208 43 L C 2.673 179.589 176.870 0.076 0.000 1.077 43 L CA 1.336 56.208 54.840 0.053 0.000 0.747 43 L CB -0.606 41.484 42.059 0.053 0.000 0.896 43 L HN 0.231 nan 8.230 nan 0.000 0.432 44 Y N 0.694 120.991 120.300 -0.006 0.000 2.200 44 Y HA -0.229 4.425 4.550 0.174 0.000 0.290 44 Y C 2.484 178.380 175.900 -0.006 0.000 1.137 44 Y CA 1.214 59.312 58.100 -0.003 0.000 1.163 44 Y CB -0.282 38.177 38.460 -0.001 0.000 0.988 44 Y HN 0.089 nan 8.280 nan 0.000 0.518 45 A N 0.500 123.310 122.820 -0.018 0.000 1.933 45 A HA -0.109 4.314 4.320 0.172 0.000 0.218 45 A C 2.413 179.925 177.584 -0.120 0.000 1.175 45 A CA 1.823 53.803 52.037 -0.095 0.000 0.628 45 A CB -1.449 17.555 19.000 0.006 0.000 0.814 45 A HN 0.604 nan 8.150 nan 0.000 0.444 46 A N -0.405 122.371 122.820 -0.074 0.000 1.902 46 A HA -0.139 4.284 4.320 0.172 0.000 0.217 46 A C 2.179 179.701 177.584 -0.104 0.000 1.181 46 A CA 2.022 54.019 52.037 -0.067 0.000 0.623 46 A CB -0.433 18.547 19.000 -0.033 0.000 0.818 46 A HN 0.404 nan 8.150 nan 0.000 0.443 47 R N 0.266 120.683 120.500 -0.138 0.000 2.091 47 R HA -0.085 4.358 4.340 0.172 0.000 0.238 47 R C 1.914 178.086 176.300 -0.213 0.000 1.136 47 R CA 1.694 57.693 56.100 -0.168 0.000 0.959 47 R CB -0.314 29.888 30.300 -0.164 0.000 0.856 47 R HN 0.372 nan 8.270 nan 0.000 0.437 48 K N 0.481 120.697 120.400 -0.306 0.000 2.211 48 K HA -0.125 4.299 4.320 0.172 0.000 0.204 48 K C 1.486 177.995 176.600 -0.152 0.000 1.047 48 K CA 1.384 57.515 56.287 -0.259 0.000 0.935 48 K CB -0.040 32.274 32.500 -0.310 0.000 0.728 48 K HN 0.266 nan 8.250 nan 0.000 0.452 49 K N -0.624 119.699 120.400 -0.128 0.000 2.404 49 K HA 0.081 4.504 4.320 0.172 0.000 0.194 49 K C 0.765 177.321 176.600 -0.073 0.000 1.023 49 K CA 0.457 56.693 56.287 -0.085 0.000 1.094 49 K CB 0.533 32.992 32.500 -0.068 0.000 0.841 49 K HN 0.287 nan 8.250 nan 0.000 0.523 50 G N 0.988 109.736 108.800 -0.087 0.000 2.157 50 G HA2 -0.231 3.832 3.960 0.172 0.000 0.248 50 G HA3 -0.231 3.832 3.960 0.172 0.000 0.248 50 G C 0.144 175.006 174.900 -0.065 0.000 0.979 50 G CA -0.086 44.969 45.100 -0.075 0.000 0.650 50 G HN 0.107 nan 8.290 nan 0.000 0.529 51 V N 1.317 121.192 119.914 -0.065 0.000 2.637 51 V HA 0.501 4.724 4.120 0.172 0.000 0.296 51 V C 1.609 177.672 176.094 -0.051 0.000 1.046 51 V CA 1.168 63.438 62.300 -0.050 0.000 1.066 51 V CB 1.260 33.058 31.823 -0.042 0.000 0.968 51 V HN 0.727 nan 8.190 nan 0.000 0.483 52 T N 0.464 114.993 114.554 -0.042 0.000 2.954 52 T HA 0.267 4.720 4.350 0.172 0.000 0.252 52 T C 0.069 174.750 174.700 -0.031 0.000 0.983 52 T CA -0.032 62.044 62.100 -0.039 0.000 0.941 52 T CB 0.489 69.333 68.868 -0.039 0.000 1.141 52 T HN 0.322 nan 8.240 nan 0.000 0.500 53 V N 2.220 122.116 119.914 -0.030 0.000 2.569 53 V HA 0.601 4.824 4.120 0.172 0.000 0.301 53 V C -1.507 174.576 176.094 -0.018 0.000 1.044 53 V CA -0.974 61.309 62.300 -0.029 0.000 0.874 53 V CB 2.000 33.797 31.823 -0.042 0.000 1.002 53 V HN 0.314 nan 8.190 nan 0.000 0.424 54 L N 5.554 126.773 121.223 -0.007 0.000 2.301 54 L HA 0.846 5.289 4.340 0.172 0.000 0.278 54 L C 0.813 177.697 176.870 0.024 0.000 1.022 54 L CA 1.625 56.468 54.840 0.006 0.000 0.854 54 L CB 0.238 42.302 42.059 0.008 0.000 1.226 54 L HN 0.990 nan 8.230 nan 0.000 0.429 55 G N 3.479 112.295 108.800 0.027 0.000 3.377 55 G HA2 -0.352 3.711 3.960 0.172 0.000 0.304 55 G HA3 -0.352 3.711 3.960 0.172 0.000 0.304 55 G C 0.682 175.639 174.900 0.095 0.000 1.366 55 G CA 0.503 45.637 45.100 0.056 0.000 1.020 55 G HN 0.748 nan 8.290 nan 0.000 0.621 56 H N 1.038 120.113 119.070 0.009 0.000 2.665 56 H HA 0.464 5.122 4.556 0.171 0.000 0.248 56 H C 0.012 175.350 175.328 0.016 0.000 1.175 56 H CA 0.733 56.787 56.048 0.010 0.000 0.952 56 H CB -0.052 29.717 29.762 0.011 0.000 1.883 56 H HN 1.100 nan 8.280 nan 0.000 0.623 57 C N -0.082 119.234 119.300 0.027 0.000 2.686 57 C HA 0.620 5.183 4.460 0.172 0.000 0.318 57 C C 0.031 175.014 174.990 -0.012 0.000 1.160 57 C CA -1.189 57.836 59.018 0.010 0.000 1.396 57 C CB 1.753 29.525 27.740 0.053 0.000 1.924 57 C HN 0.365 nan 8.230 nan 0.000 0.471 58 R N 1.800 122.287 120.500 -0.022 0.000 2.543 58 R HA 0.511 4.954 4.340 0.172 0.000 0.277 58 R C -0.447 175.852 176.300 -0.002 0.000 1.074 58 R CA -0.338 55.750 56.100 -0.019 0.000 1.076 58 R CB 0.860 31.148 30.300 -0.019 0.000 0.993 58 R HN 0.696 nan 8.270 nan 0.000 0.459 59 V N 5.657 125.568 119.914 -0.005 0.000 2.432 59 V HA 0.142 4.365 4.120 0.172 0.000 0.271 59 V C -1.739 174.364 176.094 0.015 0.000 1.046 59 V CA -1.681 60.621 62.300 0.003 0.000 0.945 59 V CB 0.805 32.622 31.823 -0.011 0.000 0.992 59 V HN 0.677 nan 8.190 nan 0.000 0.471 60 P HA 0.033 nan 4.420 nan 0.000 0.270 60 P C 0.143 177.500 177.300 0.095 0.000 1.227 60 P CA -0.236 62.904 63.100 0.067 0.000 0.788 60 P CB 0.233 31.975 31.700 0.070 0.000 0.926 61 H N 1.235 120.320 119.070 0.025 0.000 3.115 61 H HA -0.082 4.577 4.556 0.172 0.000 0.324 61 H C 1.440 176.807 175.328 0.065 0.000 1.007 61 H CA 1.252 57.320 56.048 0.033 0.000 1.385 61 H CB 0.734 30.514 29.762 0.029 0.000 1.351 61 H HN 0.468 nan 8.280 nan 0.000 0.592 62 S N 3.081 118.905 115.700 0.206 0.000 2.383 62 S HA -0.152 4.421 4.470 0.172 0.000 0.229 62 S C 2.207 177.065 174.600 0.430 0.000 1.030 62 S CA 1.346 59.733 58.200 0.312 0.000 1.002 62 S CB -0.646 62.638 63.200 0.140 0.000 0.829 62 S HN 0.418 nan 8.310 nan 0.000 0.467 63 V N 1.487 121.678 119.914 0.462 0.000 2.469 63 V HA -0.127 4.096 4.120 0.172 0.000 0.251 63 V C 2.641 178.779 176.094 0.073 0.000 1.064 63 V CA 1.640 64.047 62.300 0.178 0.000 1.066 63 V CB -0.781 31.045 31.823 0.004 0.000 0.667 63 V HN 0.487 nan 8.190 nan 0.000 0.461 64 V N -1.189 118.785 119.914 0.100 0.000 2.283 64 V HA -0.232 3.991 4.120 0.172 0.000 0.243 64 V C 2.519 178.633 176.094 0.033 0.000 1.039 64 V CA 2.128 64.454 62.300 0.042 0.000 1.016 64 V CB -0.567 31.292 31.823 0.059 0.000 0.650 64 V HN 0.629 nan 8.190 nan 0.000 0.449 65 C N -0.447 118.910 119.300 0.095 0.000 2.413 65 C HA -0.225 4.338 4.460 0.172 0.000 0.276 65 C C 2.814 177.790 174.990 -0.022 0.000 1.248 65 C CA 1.538 60.604 59.018 0.081 0.000 1.742 65 C CB -1.082 26.777 27.740 0.199 0.000 2.017 65 C HN 0.664 nan 8.230 nan 0.000 0.481 66 Q N 0.613 120.360 119.800 -0.089 0.000 2.135 66 Q HA -0.246 4.197 4.340 0.172 0.000 0.204 66 Q C 2.077 177.939 176.000 -0.231 0.000 0.981 66 Q CA 1.785 57.361 55.803 -0.378 0.000 0.856 66 Q CB -0.091 28.394 28.738 -0.421 0.000 0.902 66 Q HN 0.589 nan 8.270 nan 0.000 0.425 67 E N 0.387 120.500 120.200 -0.144 0.000 2.046 67 E HA -0.087 4.366 4.350 0.172 0.000 0.190 67 E C 1.915 178.389 176.600 -0.210 0.000 0.982 67 E CA 1.152 57.459 56.400 -0.154 0.000 0.800 67 E CB 0.050 29.680 29.700 -0.116 0.000 0.756 67 E HN 0.272 nan 8.360 nan 0.000 0.449 68 R N -0.236 120.164 120.500 -0.166 0.000 2.127 68 R HA -0.060 4.383 4.340 0.172 0.000 0.238 68 R C 2.216 178.435 176.300 -0.134 0.000 1.134 68 R CA 1.209 57.212 56.100 -0.162 0.000 0.975 68 R CB -0.288 29.961 30.300 -0.086 0.000 0.865 68 R HN 0.157 nan 8.270 nan 0.000 0.447 69 A N 1.129 123.876 122.820 -0.121 0.000 1.897 69 A HA -0.133 4.290 4.320 0.172 0.000 0.215 69 A C 1.864 179.381 177.584 -0.113 0.000 1.181 69 A CA 1.141 53.120 52.037 -0.096 0.000 0.620 69 A CB -0.141 18.797 19.000 -0.103 0.000 0.821 69 A HN 0.154 nan 8.150 nan 0.000 0.443 70 K N -0.346 119.962 120.400 -0.154 0.000 2.057 70 K HA -0.158 4.265 4.320 0.172 0.000 0.207 70 K C 2.340 178.849 176.600 -0.152 0.000 1.049 70 K CA 1.659 57.867 56.287 -0.131 0.000 0.931 70 K CB -0.195 32.231 32.500 -0.123 0.000 0.714 70 K HN 0.594 nan 8.250 nan 0.000 0.440 71 Q N -0.047 119.556 119.800 -0.329 0.000 2.096 71 Q HA -0.161 4.282 4.340 0.172 0.000 0.204 71 Q C 2.180 177.978 176.000 -0.337 0.000 0.982 71 Q CA 1.593 57.012 55.803 -0.641 0.000 0.850 71 Q CB -0.180 27.736 28.738 -1.369 0.000 0.901 71 Q HN 0.346 nan 8.270 nan 0.000 0.422 72 A N 0.740 123.461 122.820 -0.166 0.000 1.930 72 A HA -0.135 4.288 4.320 0.172 0.000 0.217 72 A C 2.037 179.616 177.584 -0.008 0.000 1.175 72 A CA 0.876 52.940 52.037 0.045 0.000 0.627 72 A CB -0.543 18.601 19.000 0.240 0.000 0.815 72 A HN 0.278 nan 8.150 nan 0.000 0.443 73 I N -0.456 120.097 120.570 -0.028 0.000 2.127 73 I HA -0.318 3.955 4.170 0.172 0.000 0.241 73 I C 2.579 178.680 176.117 -0.027 0.000 1.075 73 I CA 2.037 63.328 61.300 -0.016 0.000 1.334 73 I CB -0.321 37.668 38.000 -0.019 0.000 1.040 73 I HN 0.540 nan 8.210 nan 0.000 0.405 74 E N 0.532 120.717 120.200 -0.025 0.000 2.085 74 E HA -0.261 4.193 4.350 0.172 0.000 0.194 74 E C 2.333 178.862 176.600 -0.117 0.000 0.994 74 E CA 1.410 57.811 56.400 0.001 0.000 0.801 74 E CB 0.107 29.889 29.700 0.137 0.000 0.743 74 E HN 0.278 nan 8.360 nan 0.000 0.453 75 M N 0.515 119.947 119.600 -0.280 0.000 2.077 75 M HA -0.161 4.422 4.480 0.172 0.000 0.261 75 M C 2.393 178.517 176.300 -0.293 0.000 1.070 75 M CA 1.582 56.570 55.300 -0.520 0.000 1.125 75 M CB -1.357 30.417 32.600 -1.377 0.000 1.339 75 M HN 0.253 nan 8.290 nan 0.000 0.409 76 Q N 0.649 120.370 119.800 -0.133 0.000 2.014 76 Q HA -0.199 4.244 4.340 0.172 0.000 0.207 76 Q C 2.097 178.075 176.000 -0.037 0.000 0.993 76 Q CA 1.785 57.583 55.803 -0.008 0.000 0.850 76 Q CB -0.179 28.591 28.738 0.052 0.000 0.916 76 Q HN 0.496 nan 8.270 nan 0.000 0.417 77 L N 0.141 121.355 121.223 -0.015 0.000 2.046 77 L HA -0.164 4.279 4.340 0.172 0.000 0.208 77 L C 2.672 179.570 176.870 0.046 0.000 1.077 77 L CA 1.144 55.996 54.840 0.020 0.000 0.747 77 L CB -0.483 41.602 42.059 0.044 0.000 0.896 77 L HN 0.204 nan 8.230 nan 0.000 0.432 78 S N 0.290 116.027 115.700 0.062 0.000 2.356 78 S HA -0.131 4.442 4.470 0.172 0.000 0.223 78 S C 1.995 176.493 174.600 -0.171 0.000 1.032 78 S CA 1.289 59.590 58.200 0.169 0.000 1.005 78 S CB -0.317 63.048 63.200 0.274 0.000 0.867 78 S HN 0.281 nan 8.310 nan 0.000 0.449 79 L N 1.200 122.234 121.223 -0.315 0.000 2.093 79 L HA -0.145 4.298 4.340 0.172 0.000 0.208 79 L C 2.703 179.350 176.870 -0.373 0.000 1.085 79 L CA 1.126 55.636 54.840 -0.550 0.000 0.755 79 L CB -0.549 41.215 42.059 -0.491 0.000 0.904 79 L HN 0.350 nan 8.230 nan 0.000 0.435 80 Q N -0.122 119.564 119.800 -0.190 0.000 2.124 80 Q HA -0.213 4.230 4.340 0.172 0.000 0.202 80 Q C 2.112 178.057 176.000 -0.092 0.000 0.977 80 Q CA 1.427 57.161 55.803 -0.114 0.000 0.850 80 Q CB -0.037 28.674 28.738 -0.045 0.000 0.901 80 Q HN 0.554 nan 8.270 nan 0.000 0.429 81 E N 0.674 120.846 120.200 -0.046 0.000 2.051 81 E HA -0.178 4.275 4.350 0.172 0.000 0.192 81 E C 2.101 178.638 176.600 -0.105 0.000 0.991 81 E CA 0.705 57.142 56.400 0.062 0.000 0.799 81 E CB -0.121 29.815 29.700 0.394 0.000 0.748 81 E HN 0.302 nan 8.360 nan 0.000 0.449 82 L N 1.291 122.229 121.223 -0.474 0.000 2.013 82 L HA -0.249 4.194 4.340 0.172 0.000 0.212 82 L C 2.707 179.409 176.870 -0.279 0.000 1.073 82 L CA 1.714 56.200 54.840 -0.589 0.000 0.753 82 L CB -0.430 41.056 42.059 -0.954 0.000 0.890 82 L HN 0.224 nan 8.230 nan 0.000 0.432 83 S N -1.139 114.400 115.700 -0.267 0.000 2.419 83 S HA -0.146 4.427 4.470 0.172 0.000 0.233 83 S C 1.646 176.200 174.600 -0.076 0.000 1.016 83 S CA 0.721 58.824 58.200 -0.161 0.000 0.974 83 S CB -0.253 62.853 63.200 -0.156 0.000 0.786 83 S HN 0.293 nan 8.310 nan 0.000 0.492 84 K N 2.345 122.714 120.400 -0.051 0.000 2.505 84 K HA 0.167 4.590 4.320 0.172 0.000 0.192 84 K C 1.039 177.646 176.600 0.013 0.000 1.025 84 K CA 0.477 56.760 56.287 -0.007 0.000 1.086 84 K CB -0.406 32.105 32.500 0.018 0.000 0.840 84 K HN 0.777 nan 8.250 nan 0.000 0.514 85 T N -2.551 112.009 114.554 0.009 0.000 2.919 85 T HA 0.183 4.636 4.350 0.172 0.000 0.282 85 T C 1.281 175.922 174.700 -0.099 0.000 1.020 85 T CA -0.729 61.368 62.100 -0.004 0.000 0.994 85 T CB 1.630 70.569 68.868 0.119 0.000 1.180 85 T HN 0.161 nan 8.240 nan 0.000 0.566 86 E N 0.029 120.060 120.200 -0.282 0.000 2.267 86 E HA -0.117 4.336 4.350 0.172 0.000 0.197 86 E C 1.148 177.603 176.600 -0.241 0.000 0.998 86 E CA 1.206 57.410 56.400 -0.326 0.000 0.830 86 E CB -0.701 28.718 29.700 -0.468 0.000 0.751 86 E HN 0.745 nan 8.360 nan 0.000 0.491 87 F N 1.158 121.190 119.950 0.136 0.000 2.615 87 F HA 0.250 4.883 4.527 0.176 0.000 0.297 87 F C 2.471 178.372 175.800 0.169 0.000 1.124 87 F CA 0.198 58.307 58.000 0.182 0.000 1.451 87 F CB 0.029 39.172 39.000 0.238 0.000 1.103 87 F HN 0.113 nan 8.300 nan 0.000 0.569 88 G N 0.092 108.997 108.800 0.174 0.000 2.448 88 G HA2 -0.240 3.823 3.960 0.172 0.000 0.219 88 G HA3 -0.240 3.823 3.960 0.172 0.000 0.219 88 G C 1.148 176.129 174.900 0.135 0.000 1.127 88 G CA 1.027 46.171 45.100 0.073 0.000 0.766 88 G HN 0.201 nan 8.290 nan 0.000 0.552 89 D N 0.639 121.112 120.400 0.122 0.000 2.178 89 D HA 0.019 4.762 4.640 0.172 0.000 0.202 89 D C 1.406 177.777 176.300 0.118 0.000 0.974 89 D CA 0.327 54.383 54.000 0.094 0.000 0.841 89 D CB -0.004 40.831 40.800 0.057 0.000 0.953 89 D HN 0.478 nan 8.370 nan 0.000 0.478 90 E N 0.960 121.257 120.200 0.161 0.000 2.438 90 E HA 0.094 4.547 4.350 0.172 0.000 0.261 90 E C -2.269 174.322 176.600 -0.015 0.000 1.103 90 E CA -1.096 55.325 56.400 0.035 0.000 0.959 90 E CB 0.081 29.745 29.700 -0.060 0.000 0.958 90 E HN 0.081 nan 8.360 nan 0.000 0.447 91 P HA 0.086 nan 4.420 nan 0.000 0.281 91 P C -1.363 175.758 177.300 -0.298 0.000 1.252 91 P CA -0.073 62.965 63.100 -0.103 0.000 0.778 91 P CB 0.327 31.974 31.700 -0.087 0.000 0.895 92 W N 1.833 123.137 121.300 0.007 0.000 2.715 92 W HA 0.385 5.124 4.660 0.133 0.000 0.331 92 W C 0.356 176.954 176.519 0.132 0.000 1.031 92 W CA -0.173 57.177 57.345 0.009 0.000 1.237 92 W CB 1.567 31.019 29.460 -0.014 0.000 1.378 92 W HN 0.304 nan 8.180 nan 0.000 0.454 93 S N 1.608 117.422 115.700 0.191 0.000 2.713 93 S HA 0.426 4.999 4.470 0.172 0.000 0.277 93 S C 0.888 175.331 174.600 -0.261 0.000 1.168 93 S CA -0.642 57.624 58.200 0.110 0.000 0.994 93 S CB 0.791 64.014 63.200 0.039 0.000 1.054 93 S HN 0.550 nan 8.310 nan 0.000 0.555 94 L N 0.071 121.153 121.223 -0.236 0.000 2.012 94 L HA -0.108 4.335 4.340 0.172 0.000 0.210 94 L C 2.499 179.251 176.870 -0.195 0.000 1.073 94 L CA 1.333 55.950 54.840 -0.371 0.000 0.748 94 L CB -0.694 41.234 42.059 -0.218 0.000 0.891 94 L HN 0.663 nan 8.230 nan 0.000 0.431 95 L N -0.665 120.517 121.223 -0.068 0.000 2.093 95 L HA -0.200 4.243 4.340 0.172 0.000 0.208 95 L C 2.190 179.097 176.870 0.062 0.000 1.085 95 L CA 0.875 55.728 54.840 0.022 0.000 0.755 95 L CB -0.612 41.474 42.059 0.045 0.000 0.904 95 L HN 0.319 nan 8.230 nan 0.000 0.435 96 D N -0.460 119.975 120.400 0.060 0.000 2.218 96 D HA -0.133 4.610 4.640 0.172 0.000 0.204 96 D C 1.640 178.082 176.300 0.238 0.000 0.976 96 D CA 1.853 55.950 54.000 0.160 0.000 0.853 96 D CB -0.089 40.840 40.800 0.214 0.000 0.939 96 D HN 0.399 nan 8.370 nan 0.000 0.481 97 T N -1.652 112.959 114.554 0.095 0.000 3.248 97 T HA 0.223 4.676 4.350 0.172 0.000 0.271 97 T C 0.495 175.399 174.700 0.339 0.000 1.005 97 T CA -0.634 61.511 62.100 0.076 0.000 0.902 97 T CB -0.078 68.684 68.868 -0.177 0.000 1.102 97 T HN -0.021 nan 8.240 nan 0.000 0.548 98 S N -0.090 115.802 115.700 0.320 0.000 2.616 98 S HA 0.331 4.904 4.470 0.172 0.000 0.277 98 S C 0.786 175.655 174.600 0.448 0.000 1.234 98 S CA -1.056 57.426 58.200 0.470 0.000 1.028 98 S CB 1.203 64.582 63.200 0.297 0.000 0.988 98 S HN 0.478 nan 8.310 nan 0.000 0.522 99 W N 2.028 123.539 121.300 0.351 0.000 2.358 99 W HA -0.162 4.568 4.660 0.116 0.000 0.303 99 W C 0.468 177.097 176.519 0.183 0.000 1.208 99 W CA 1.983 59.441 57.345 0.189 0.000 1.274 99 W CB -0.505 29.076 29.460 0.201 0.000 1.138 99 W HN 0.751 nan 8.180 nan 0.000 0.515 100 D N 0.187 120.757 120.400 0.283 0.000 2.144 100 D HA -0.194 4.549 4.640 0.172 0.000 0.199 100 D C 2.051 178.360 176.300 0.015 0.000 0.984 100 D CA 1.589 55.666 54.000 0.128 0.000 0.834 100 D CB -0.385 40.532 40.800 0.196 0.000 0.955 100 D HN 0.105 nan 8.370 nan 0.000 0.465 101 R N -0.090 120.441 120.500 0.052 0.000 2.073 101 R HA -0.177 4.266 4.340 0.172 0.000 0.234 101 R C 2.219 178.437 176.300 -0.137 0.000 1.134 101 R CA 1.077 57.150 56.100 -0.044 0.000 0.952 101 R CB -1.010 29.286 30.300 -0.006 0.000 0.850 101 R HN 0.198 nan 8.270 nan 0.000 0.433 102 Y N -0.590 119.538 120.300 -0.286 0.000 2.274 102 Y HA -0.119 4.522 4.550 0.152 0.000 0.290 102 Y C 1.575 177.129 175.900 -0.577 0.000 1.145 102 Y CA 1.635 59.426 58.100 -0.515 0.000 1.203 102 Y CB 0.146 38.215 38.460 -0.652 0.000 0.984 102 Y HN 0.071 nan 8.280 nan 0.000 0.533 103 M N -0.852 118.402 119.600 -0.577 0.000 2.492 103 M HA 0.085 4.668 4.480 0.172 0.000 0.255 103 M C 0.867 176.970 176.300 -0.330 0.000 1.139 103 M CA 0.272 55.214 55.300 -0.597 0.000 1.096 103 M CB -0.774 31.434 32.600 -0.653 0.000 1.360 103 M HN -0.052 nan 8.290 nan 0.000 0.480 104 S N 1.568 117.138 115.700 -0.216 0.000 2.553 104 S HA -0.029 4.544 4.470 0.172 0.000 0.271 104 S C 0.543 175.045 174.600 -0.163 0.000 1.362 104 S CA 0.152 58.295 58.200 -0.094 0.000 1.010 104 S CB 0.428 63.628 63.200 -0.000 0.000 0.865 104 S HN 0.238 nan 8.310 nan 0.000 0.543 105 E N 2.769 122.927 120.200 -0.070 0.000 2.313 105 E HA 0.233 4.686 4.350 0.172 0.000 0.276 105 E C -2.145 174.171 176.600 -0.473 0.000 1.031 105 E CA -1.844 54.443 56.400 -0.189 0.000 0.857 105 E CB 0.533 30.277 29.700 0.074 0.000 1.040 105 E HN 0.345 nan 8.360 nan 0.000 0.408 106 P HA 0.159 nan 4.420 nan 0.000 0.278 106 P C -0.526 176.488 177.300 -0.477 0.000 1.238 106 P CA -0.374 62.320 63.100 -0.677 0.000 0.794 106 P CB 1.100 32.349 31.700 -0.752 0.000 0.955 107 K N 2.074 122.241 120.400 -0.389 0.000 2.295 107 K HA 0.168 4.591 4.320 0.172 0.000 0.270 107 K C 0.546 176.776 176.600 -0.618 0.000 1.011 107 K CA -0.320 55.686 56.287 -0.468 0.000 0.953 107 K CB 0.256 32.551 32.500 -0.341 0.000 0.956 107 K HN 0.411 nan 8.250 nan 0.000 0.477 108 R N -0.934 118.952 120.500 -1.024 0.000 3.332 108 R HA -0.172 4.271 4.340 0.172 0.000 0.263 108 R C -0.764 174.968 176.300 -0.946 0.000 1.053 108 R CA 0.703 55.965 56.100 -1.396 0.000 0.705 108 R CB -2.502 27.398 30.300 -0.668 0.000 1.166 108 R HN 0.901 nan 8.270 nan 0.000 0.427 109 C N -2.765 115.993 119.300 -0.902 0.000 3.082 109 C HA 0.744 5.307 4.460 0.172 0.000 0.324 109 C C 0.121 174.946 174.990 -0.275 0.000 1.210 109 C CA -1.586 57.221 59.018 -0.352 0.000 1.366 109 C CB 1.313 28.913 27.740 -0.233 0.000 1.756 109 C HN 0.200 nan 8.230 nan 0.000 0.485 110 F N 1.842 121.940 119.950 0.247 0.000 2.389 110 F HA 0.631 5.235 4.527 0.128 0.000 0.337 110 F C 0.930 176.873 175.800 0.239 0.000 1.112 110 F CA 0.073 58.197 58.000 0.206 0.000 1.192 110 F CB 0.949 40.009 39.000 0.100 0.000 1.185 110 F HN 0.518 nan 8.300 nan 0.000 0.552 111 K N 2.809 123.380 120.400 0.285 0.000 2.513 111 K HA 0.511 4.934 4.320 0.172 0.000 0.251 111 K C -1.293 175.309 176.600 0.003 0.000 0.939 111 K CA -1.110 55.182 56.287 0.008 0.000 0.793 111 K CB 2.896 35.071 32.500 -0.542 0.000 1.241 111 K HN 0.525 nan 8.250 nan 0.000 0.431 112 K N 0.257 120.740 120.400 0.140 0.000 2.443 112 K HA 0.604 5.028 4.320 0.172 0.000 0.251 112 K C -0.289 176.450 176.600 0.231 0.000 0.972 112 K CA -1.059 55.306 56.287 0.130 0.000 0.833 112 K CB 2.157 34.634 32.500 -0.038 0.000 1.317 112 K HN 0.793 nan 8.250 nan 0.000 0.441 113 G N 0.697 109.621 108.800 0.207 0.000 2.734 113 G HA2 -0.062 4.001 3.960 0.172 0.000 0.277 113 G HA3 -0.062 4.001 3.960 0.172 0.000 0.277 113 G C -0.350 174.609 174.900 0.098 0.000 1.099 113 G CA -0.178 44.998 45.100 0.127 0.000 1.218 113 G HN 0.713 nan 8.290 nan 0.000 0.554 114 A N 1.974 124.809 122.820 0.025 0.000 2.327 114 A HA 0.958 5.381 4.320 0.172 0.000 0.283 114 A C 0.725 178.190 177.584 -0.198 0.000 1.127 114 A CA 0.499 52.348 52.037 -0.313 0.000 0.810 114 A CB 0.610 19.451 19.000 -0.265 0.000 1.066 114 A HN 1.803 nan 8.150 nan 0.000 0.492 115 R N 0.437 120.793 120.500 -0.239 0.000 2.739 115 R HA 0.668 5.112 4.340 0.172 0.000 0.271 115 R C -2.079 174.158 176.300 -0.104 0.000 1.010 115 R CA -0.795 55.229 56.100 -0.127 0.000 0.897 115 R CB 1.217 31.477 30.300 -0.067 0.000 1.236 115 R HN 0.321 nan 8.270 nan 0.000 0.466 116 V N 2.063 121.939 119.914 -0.063 0.000 2.407 116 V HA 0.306 4.529 4.120 0.172 0.000 0.278 116 V C -0.149 175.980 176.094 0.058 0.000 1.037 116 V CA -0.687 61.603 62.300 -0.017 0.000 0.900 116 V CB 1.520 33.284 31.823 -0.099 0.000 0.983 116 V HN 0.500 nan 8.190 nan 0.000 0.459 117 V N 4.822 124.829 119.914 0.154 0.000 2.427 117 V HA 0.377 4.600 4.120 0.172 0.000 0.286 117 V C 0.132 176.389 176.094 0.272 0.000 1.034 117 V CA -0.447 61.976 62.300 0.204 0.000 0.893 117 V CB 1.595 33.567 31.823 0.247 0.000 0.982 117 V HN 0.949 nan 8.190 nan 0.000 0.452 118 E N 3.805 124.111 120.200 0.177 0.000 2.158 118 E HA 0.599 5.052 4.350 0.172 0.000 0.271 118 E C -1.658 174.950 176.600 0.014 0.000 0.911 118 E CA -0.493 56.004 56.400 0.162 0.000 0.767 118 E CB 1.977 31.763 29.700 0.144 0.000 1.120 118 E HN 0.475 nan 8.360 nan 0.000 0.405 119 V N 4.479 124.351 119.914 -0.069 0.000 2.448 119 V HA 0.295 4.518 4.120 0.172 0.000 0.295 119 V C -0.213 175.554 176.094 -0.544 0.000 1.025 119 V CA -0.716 61.348 62.300 -0.393 0.000 0.859 119 V CB 1.536 32.975 31.823 -0.640 0.000 0.988 119 V HN 0.706 nan 8.190 nan 0.000 0.431 120 E N 2.927 122.855 120.200 -0.452 0.000 2.166 120 E HA 0.436 4.889 4.350 0.172 0.000 0.275 120 E C -0.539 175.862 176.600 -0.331 0.000 0.941 120 E CA -0.420 55.794 56.400 -0.310 0.000 0.784 120 E CB 1.359 31.000 29.700 -0.098 0.000 1.115 120 E HN 0.525 nan 8.360 nan 0.000 0.399 121 F N 1.839 121.849 119.950 0.100 0.000 2.208 121 F HA 0.064 4.693 4.527 0.170 0.000 0.282 121 F C 1.390 177.282 175.800 0.153 0.000 1.071 121 F CA 0.236 58.328 58.000 0.152 0.000 1.228 121 F CB 0.482 39.567 39.000 0.142 0.000 1.088 121 F HN 0.396 nan 8.300 nan 0.000 0.512 122 D N -0.131 120.436 120.400 0.278 0.000 2.738 122 D HA 0.204 4.948 4.640 0.172 0.000 0.246 122 D C 1.144 177.510 176.300 0.109 0.000 1.270 122 D CA 0.532 54.649 54.000 0.195 0.000 0.833 122 D CB 0.229 41.128 40.800 0.165 0.000 1.040 122 D HN 0.423 nan 8.370 nan 0.000 0.487 123 G N 2.125 110.977 108.800 0.087 0.000 2.203 123 G HA2 -0.322 3.741 3.960 0.172 0.000 0.263 123 G HA3 -0.322 3.741 3.960 0.172 0.000 0.263 123 G C 0.235 175.159 174.900 0.040 0.000 1.012 123 G CA 0.121 45.244 45.100 0.038 0.000 0.749 123 G HN 0.490 nan 8.290 nan 0.000 0.512 124 N N -0.373 118.366 118.700 0.064 0.000 2.518 124 N HA 0.570 5.413 4.740 0.172 0.000 0.254 124 N C 1.477 177.019 175.510 0.054 0.000 0.979 124 N CA 0.033 53.118 53.050 0.059 0.000 0.930 124 N CB 0.642 39.175 38.487 0.077 0.000 1.152 124 N HN 0.258 nan 8.380 nan 0.000 0.505 125 A N 2.197 125.039 122.820 0.036 0.000 2.076 125 A HA -0.159 4.264 4.320 0.172 0.000 0.220 125 A C 1.953 179.559 177.584 0.036 0.000 1.160 125 A CA 1.850 53.906 52.037 0.032 0.000 0.653 125 A CB -0.380 18.636 19.000 0.027 0.000 0.801 125 A HN 0.723 nan 8.150 nan 0.000 0.455 126 S N -1.409 114.313 115.700 0.036 0.000 2.548 126 S HA 0.060 4.633 4.470 0.172 0.000 0.215 126 S C 0.505 175.122 174.600 0.027 0.000 0.976 126 S CA 0.119 58.335 58.200 0.027 0.000 0.908 126 S CB -0.510 62.703 63.200 0.022 0.000 0.781 126 S HN 0.606 nan 8.310 nan 0.000 0.519 127 N N 1.048 119.787 118.700 0.065 0.000 2.801 127 N HA 0.299 5.142 4.740 0.172 0.000 0.235 127 N C -1.427 174.209 175.510 0.210 0.000 1.069 127 N CA 0.001 53.129 53.050 0.129 0.000 0.946 127 N CB 0.558 39.152 38.487 0.178 0.000 1.212 127 N HN 0.115 nan 8.380 nan 0.000 0.509 128 T N 1.889 116.506 114.554 0.104 0.000 2.903 128 T HA 0.407 4.860 4.350 0.172 0.000 0.299 128 T C -1.301 173.323 174.700 -0.126 0.000 1.093 128 T CA -0.629 61.467 62.100 -0.007 0.000 1.002 128 T CB 1.826 70.666 68.868 -0.047 0.000 1.127 128 T HN 0.479 nan 8.240 nan 0.000 0.488 129 N N 0.302 118.906 118.700 -0.160 0.000 2.484 129 N HA 0.610 5.453 4.740 0.172 0.000 0.269 129 N C -1.975 173.334 175.510 -0.335 0.000 1.237 129 N CA -0.857 51.935 53.050 -0.429 0.000 0.838 129 N CB 1.903 40.236 38.487 -0.257 0.000 1.593 129 N HN 0.587 nan 8.380 nan 0.000 0.485 130 W N 1.401 122.447 121.300 -0.422 0.000 2.844 130 W HA 0.649 5.410 4.660 0.169 0.000 0.340 130 W C -2.023 174.169 176.519 -0.546 0.000 1.093 130 W CA -0.925 56.226 57.345 -0.323 0.000 1.212 130 W CB 0.030 29.410 29.460 -0.135 0.000 1.422 130 W HN 0.257 nan 8.180 nan 0.000 0.515 131 Y N 0.713 121.198 120.300 0.308 0.000 2.406 131 Y HA 0.535 5.186 4.550 0.169 0.000 0.340 131 Y C 0.144 176.132 175.900 0.146 0.000 0.975 131 Y CA -1.519 56.720 58.100 0.232 0.000 1.056 131 Y CB 2.387 40.997 38.460 0.250 0.000 1.210 131 Y HN 0.378 nan 8.280 nan 0.000 0.448 132 T N 3.827 118.513 114.554 0.219 0.000 2.749 132 T HA 0.499 4.952 4.350 0.172 0.000 0.295 132 T C -0.291 174.392 174.700 -0.029 0.000 0.936 132 T CA -0.454 61.657 62.100 0.018 0.000 1.060 132 T CB 0.226 69.072 68.868 -0.038 0.000 0.904 132 T HN 0.325 nan 8.240 nan 0.000 0.500 133 V N 4.166 124.000 119.914 -0.134 0.000 2.628 133 V HA 0.452 4.675 4.120 0.172 0.000 0.306 133 V C -1.031 174.884 176.094 -0.298 0.000 1.045 133 V CA -1.058 61.194 62.300 -0.080 0.000 0.905 133 V CB 1.421 33.258 31.823 0.023 0.000 0.997 133 V HN 0.778 nan 8.190 nan 0.000 0.436 134 Y N 1.695 122.021 120.300 0.044 0.000 2.331 134 Y HA 0.278 4.940 4.550 0.186 0.000 0.338 134 Y C 1.534 177.425 175.900 -0.015 0.000 0.992 134 Y CA -0.231 57.877 58.100 0.014 0.000 1.121 134 Y CB 2.106 40.573 38.460 0.011 0.000 1.184 134 Y HN 0.740 nan 8.280 nan 0.000 0.469 135 S N 0.841 116.599 115.700 0.097 0.000 2.453 135 S HA 0.024 4.597 4.470 0.172 0.000 0.231 135 S C 0.137 174.738 174.600 0.001 0.000 1.005 135 S CA 0.470 58.690 58.200 0.032 0.000 0.949 135 S CB -0.115 63.097 63.200 0.020 0.000 0.774 135 S HN 0.608 nan 8.310 nan 0.000 0.510 136 N N 1.259 119.965 118.700 0.009 0.000 2.448 136 N HA 0.522 5.365 4.740 0.172 0.000 0.279 136 N C -1.631 173.755 175.510 -0.207 0.000 1.025 136 N CA -0.258 52.703 53.050 -0.148 0.000 0.898 136 N CB 1.851 40.268 38.487 -0.115 0.000 1.303 136 N HN 0.269 nan 8.380 nan 0.000 0.495 137 L N 2.308 123.302 121.223 -0.381 0.000 2.362 137 L HA 0.505 4.948 4.340 0.172 0.000 0.275 137 L C -1.120 175.472 176.870 -0.464 0.000 0.998 137 L CA -0.905 53.764 54.840 -0.284 0.000 0.820 137 L CB 1.248 43.171 42.059 -0.226 0.000 1.270 137 L HN 0.388 nan 8.230 nan 0.000 0.415 138 Y N 3.965 124.275 120.300 0.016 0.000 2.388 138 Y HA 0.568 5.220 4.550 0.170 0.000 0.328 138 Y C 0.153 176.245 175.900 0.319 0.000 0.963 138 Y CA -0.830 57.317 58.100 0.079 0.000 1.240 138 Y CB 1.311 39.838 38.460 0.111 0.000 1.118 138 Y HN 0.439 nan 8.280 nan 0.000 0.484 139 M N 1.666 121.447 119.600 0.301 0.000 2.465 139 M HA 0.628 5.211 4.480 0.172 0.000 0.316 139 M C -0.760 175.442 176.300 -0.164 0.000 1.121 139 M CA -1.054 54.297 55.300 0.085 0.000 0.934 139 M CB 2.655 35.151 32.600 -0.174 0.000 1.692 139 M HN 0.513 nan 8.290 nan 0.000 0.444 140 R N 1.688 121.726 120.500 -0.769 0.000 2.316 140 R HA 0.399 4.842 4.340 0.172 0.000 0.314 140 R C -0.782 175.243 176.300 -0.458 0.000 1.069 140 R CA 0.293 55.785 56.100 -1.014 0.000 0.959 140 R CB 0.807 30.236 30.300 -1.451 0.000 0.987 140 R HN 0.876 nan 8.270 nan 0.000 0.446 141 T N 2.351 116.727 114.554 -0.297 0.000 2.893 141 T HA 0.066 4.519 4.350 0.172 0.000 0.279 141 T C 0.768 175.376 174.700 -0.153 0.000 0.991 141 T CA -0.800 61.203 62.100 -0.163 0.000 0.950 141 T CB 1.120 69.946 68.868 -0.071 0.000 1.223 141 T HN 0.544 nan 8.240 nan 0.000 0.585 142 E N 0.611 120.756 120.200 -0.091 0.000 2.409 142 E HA -0.070 4.383 4.350 0.172 0.000 0.198 142 E C -0.099 176.474 176.600 -0.044 0.000 1.024 142 E CA 0.697 57.057 56.400 -0.067 0.000 0.861 142 E CB -0.056 29.619 29.700 -0.042 0.000 0.788 142 E HN 0.435 nan 8.360 nan 0.000 0.521 143 D N 0.450 120.829 120.400 -0.036 0.000 2.930 143 D HA 0.259 5.002 4.640 0.172 0.000 0.304 143 D C 0.695 177.002 176.300 0.013 0.000 1.298 143 D CA 0.429 54.428 54.000 -0.001 0.000 0.949 143 D CB -0.010 40.801 40.800 0.019 0.000 1.013 143 D HN 0.211 nan 8.370 nan 0.000 0.510 144 G N 0.855 109.645 108.800 -0.017 0.000 2.622 144 G HA2 -0.301 3.763 3.960 0.172 0.000 0.272 144 G HA3 -0.301 3.763 3.960 0.172 0.000 0.272 144 G C -0.512 174.367 174.900 -0.037 0.000 1.308 144 G CA -0.465 44.641 45.100 0.009 0.000 0.919 144 G HN 0.388 nan 8.290 nan 0.000 0.565 145 W N 1.259 122.673 121.300 0.190 0.000 2.251 145 W HA 0.575 5.341 4.660 0.176 0.000 0.329 145 W C 0.831 177.592 176.519 0.403 0.000 1.234 145 W CA 0.340 57.844 57.345 0.266 0.000 1.228 145 W CB 0.839 30.498 29.460 0.332 0.000 1.135 145 W HN 0.828 nan 8.180 nan 0.000 0.576 146 Q N 1.619 121.709 119.800 0.483 0.000 2.377 146 Q HA 0.614 5.057 4.340 0.172 0.000 0.279 146 Q C -1.772 174.252 176.000 0.040 0.000 1.049 146 Q CA -1.338 54.693 55.803 0.380 0.000 0.825 146 Q CB 1.855 30.727 28.738 0.224 0.000 1.401 146 Q HN 0.448 nan 8.270 nan 0.000 0.404 147 L N 1.766 122.982 121.223 -0.011 0.000 2.331 147 L HA 0.796 5.239 4.340 0.172 0.000 0.278 147 L C -1.175 175.606 176.870 -0.149 0.000 1.106 147 L CA 0.181 54.828 54.840 -0.322 0.000 0.824 147 L CB 0.997 42.929 42.059 -0.213 0.000 1.142 147 L HN 0.859 nan 8.230 nan 0.000 0.443 148 A N 4.451 127.134 122.820 -0.228 0.000 2.413 148 A HA 0.845 5.268 4.320 0.172 0.000 0.307 148 A C -0.960 176.566 177.584 -0.097 0.000 1.087 148 A CA -0.825 51.158 52.037 -0.090 0.000 0.750 148 A CB 1.182 20.143 19.000 -0.065 0.000 1.296 148 A HN 0.611 nan 8.150 nan 0.000 0.423 149 K N 0.456 120.857 120.400 0.001 0.000 2.182 149 K HA 0.741 5.164 4.320 0.172 0.000 0.262 149 K C -0.323 176.291 176.600 0.023 0.000 0.957 149 K CA 0.057 56.344 56.287 0.000 0.000 0.842 149 K CB 1.989 34.502 32.500 0.022 0.000 1.099 149 K HN 0.920 nan 8.250 nan 0.000 0.438 150 A N 1.295 124.101 122.820 -0.024 0.000 2.340 150 A HA 0.904 5.327 4.320 0.172 0.000 0.331 150 A C -0.207 177.217 177.584 -0.267 0.000 1.140 150 A CA -0.189 51.787 52.037 -0.102 0.000 0.801 150 A CB 1.340 20.370 19.000 0.050 0.000 1.234 150 A HN 0.685 nan 8.150 nan 0.000 0.469 151 G N -1.111 107.267 108.800 -0.703 0.000 2.663 151 G HA2 0.782 4.845 3.960 0.172 0.000 0.299 151 G HA3 0.782 4.845 3.960 0.172 0.000 0.299 151 G C -1.056 173.410 174.900 -0.724 0.000 1.372 151 G CA 0.099 44.842 45.100 -0.596 0.000 0.781 151 G HN 1.729 nan 8.290 nan 0.000 0.491 152 A N -0.255 122.443 122.820 -0.203 0.000 2.401 152 A HA 0.875 5.298 4.320 0.172 0.000 0.310 152 A C -0.708 176.854 177.584 -0.038 0.000 1.075 152 A CA -0.087 51.952 52.037 0.003 0.000 0.746 152 A CB 1.963 21.059 19.000 0.161 0.000 1.277 152 A HN 1.038 nan 8.150 nan 0.000 0.425 153 D N 0.004 120.336 120.400 -0.114 0.000 2.989 153 D HA 0.477 5.220 4.640 0.172 0.000 0.284 153 D C 1.085 177.203 176.300 -0.303 0.000 1.212 153 D CA 0.275 53.746 54.000 -0.882 0.000 1.055 153 D CB -0.045 40.474 40.800 -0.469 0.000 1.351 153 D HN 0.506 nan 8.370 nan 0.000 0.611 154 G N -1.360 107.349 108.800 -0.152 0.000 2.509 154 G HA2 -0.089 3.974 3.960 0.172 0.000 0.218 154 G HA3 -0.089 3.974 3.960 0.172 0.000 0.218 154 G C 1.019 176.094 174.900 0.293 0.000 1.124 154 G CA 1.321 46.533 45.100 0.187 0.000 0.776 154 G HN 0.471 nan 8.290 nan 0.000 0.547 155 T N -0.578 114.039 114.554 0.104 0.000 2.983 155 T HA 0.458 4.911 4.350 0.172 0.000 0.250 155 T C 1.085 175.648 174.700 -0.229 0.000 1.037 155 T CA 1.071 63.106 62.100 -0.109 0.000 1.142 155 T CB 0.289 68.840 68.868 -0.529 0.000 0.876 155 T HN 0.638 nan 8.240 nan 0.000 0.455 156 G N 0.079 108.717 108.800 -0.271 0.000 2.335 156 G HA2 0.449 4.512 3.960 0.172 0.000 0.291 156 G HA3 0.449 4.512 3.960 0.172 0.000 0.291 156 G C -2.065 172.481 174.900 -0.590 0.000 1.261 156 G CA -1.097 43.420 45.100 -0.973 0.000 0.871 156 G HN 0.241 nan 8.290 nan 0.000 0.491 157 L N 0.856 121.600 121.223 -0.798 0.000 2.334 157 L HA 0.764 5.207 4.340 0.172 0.000 0.277 157 L C -0.228 176.211 176.870 -0.718 0.000 1.075 157 L CA -0.893 53.517 54.840 -0.716 0.000 0.804 157 L CB 1.217 42.722 42.059 -0.923 0.000 1.174 157 L HN 0.793 nan 8.230 nan 0.000 0.438 158 Y N 1.429 121.434 120.300 -0.492 0.000 2.638 158 Y HA 0.684 5.340 4.550 0.176 0.000 0.335 158 Y C -1.299 174.586 175.900 -0.024 0.000 1.155 158 Y CA -1.783 56.053 58.100 -0.440 0.000 1.046 158 Y CB 1.095 38.953 38.460 -1.003 0.000 1.303 158 Y HN 0.471 nan 8.280 nan 0.000 0.460 159 Y N -0.203 120.181 120.300 0.140 0.000 2.536 159 Y HA 0.851 5.507 4.550 0.177 0.000 0.347 159 Y C -0.944 175.035 175.900 0.132 0.000 1.000 159 Y CA -2.024 56.133 58.100 0.095 0.000 1.051 159 Y CB 1.403 39.885 38.460 0.038 0.000 1.259 159 Y HN 0.979 nan 8.280 nan 0.000 0.468 160 C N 0.811 120.259 119.300 0.245 0.000 2.507 160 C HA 0.984 5.548 4.460 0.172 0.000 0.319 160 C C 0.061 175.150 174.990 0.166 0.000 1.208 160 C CA -0.178 58.912 59.018 0.121 0.000 1.619 160 C CB 0.714 28.503 27.740 0.080 0.000 2.230 160 C HN 1.157 nan 8.230 nan 0.000 0.492 161 T N -0.813 113.811 114.554 0.117 0.000 2.838 161 T HA 0.608 5.061 4.350 0.172 0.000 0.292 161 T C -0.107 174.632 174.700 0.064 0.000 1.113 161 T CA -0.694 61.473 62.100 0.110 0.000 1.008 161 T CB 1.438 70.392 68.868 0.145 0.000 1.259 161 T HN 0.478 nan 8.240 nan 0.000 0.520 162 M N 0.764 120.400 119.600 0.061 0.000 2.673 162 M HA 0.422 5.005 4.480 0.172 0.000 0.334 162 M C 1.464 177.787 176.300 0.038 0.000 1.211 162 M CA -0.484 54.842 55.300 0.044 0.000 0.962 162 M CB -0.673 31.954 32.600 0.045 0.000 1.343 162 M HN 0.913 nan 8.290 nan 0.000 0.511 163 A N 0.198 123.042 122.820 0.041 0.000 1.911 163 A HA 0.472 4.895 4.320 0.172 0.000 0.212 163 A C 1.301 178.898 177.584 0.020 0.000 1.189 163 A CA 1.054 53.110 52.037 0.031 0.000 0.639 163 A CB -0.037 18.984 19.000 0.035 0.000 0.839 163 A HN 0.485 nan 8.150 nan 0.000 0.449 164 G N -0.319 108.491 108.800 0.017 0.000 3.329 164 G HA2 0.534 4.597 3.960 0.172 0.000 0.313 164 G HA3 0.534 4.597 3.960 0.172 0.000 0.313 164 G C -0.138 174.757 174.900 -0.008 0.000 1.611 164 G CA 0.221 45.323 45.100 0.002 0.000 0.991 164 G HN 0.705 nan 8.290 nan 0.000 0.508 165 A N 0.992 123.809 122.820 -0.005 0.000 2.561 165 A HA 0.638 5.061 4.320 0.172 0.000 0.251 165 A C 1.119 178.683 177.584 -0.034 0.000 1.062 165 A CA 1.103 53.133 52.037 -0.012 0.000 0.761 165 A CB -0.028 18.970 19.000 -0.004 0.000 0.986 165 A HN 2.214 nan 8.150 nan 0.000 0.510 166 G N 2.168 110.935 108.800 -0.056 0.000 2.353 166 G HA2 0.319 4.382 3.960 0.172 0.000 0.308 166 G HA3 0.319 4.382 3.960 0.172 0.000 0.308 166 G C -0.900 173.898 174.900 -0.170 0.000 1.418 166 G CA -1.199 43.842 45.100 -0.100 0.000 0.966 166 G HN 0.853 nan 8.290 nan 0.000 0.638 167 R N -0.410 119.919 120.500 -0.285 0.000 2.347 167 R HA 0.450 4.893 4.340 0.172 0.000 0.304 167 R C -0.250 175.740 176.300 -0.516 0.000 1.072 167 R CA -0.080 55.714 56.100 -0.511 0.000 0.980 167 R CB 0.845 30.524 30.300 -1.036 0.000 0.986 167 R HN 0.371 nan 8.270 nan 0.000 0.448 168 I N 4.128 124.358 120.570 -0.565 0.000 2.354 168 I HA 0.175 4.448 4.170 0.172 0.000 0.286 168 I C -0.585 175.213 176.117 -0.533 0.000 1.007 168 I CA -0.640 60.323 61.300 -0.561 0.000 1.167 168 I CB 0.691 38.263 38.000 -0.714 0.000 1.320 168 I HN 0.419 nan 8.210 nan 0.000 0.458 169 Y N 5.901 126.088 120.300 -0.188 0.000 2.359 169 Y HA 0.082 4.736 4.550 0.172 0.000 0.334 169 Y C 0.796 176.656 175.900 -0.068 0.000 1.058 169 Y CA -0.168 57.841 58.100 -0.151 0.000 1.244 169 Y CB 0.440 38.787 38.460 -0.187 0.000 1.187 169 Y HN 0.570 nan 8.280 nan 0.000 0.510 170 Y N -0.942 119.394 120.300 0.059 0.000 2.442 170 Y HA 0.449 5.106 4.550 0.177 0.000 0.250 170 Y C 0.463 176.364 175.900 0.002 0.000 1.113 170 Y CA -0.426 57.707 58.100 0.054 0.000 1.273 170 Y CB 0.427 38.950 38.460 0.104 0.000 1.138 170 Y HN 0.381 nan 8.280 nan 0.000 0.522 171 S N 0.472 115.949 115.700 -0.372 0.000 2.549 171 S HA 0.835 5.408 4.470 0.172 0.000 0.280 171 S C -1.250 173.101 174.600 -0.416 0.000 1.109 171 S CA -0.428 57.558 58.200 -0.357 0.000 0.905 171 S CB 1.351 64.242 63.200 -0.514 0.000 1.081 171 S HN 0.555 nan 8.310 nan 0.000 0.477 172 A N 2.894 125.510 122.820 -0.340 0.000 2.319 172 A HA 0.701 5.124 4.320 0.172 0.000 0.310 172 A C -0.117 177.290 177.584 -0.295 0.000 1.152 172 A CA -0.485 51.344 52.037 -0.347 0.000 0.783 172 A CB 0.178 19.050 19.000 -0.213 0.000 1.184 172 A HN 0.744 nan 8.150 nan 0.000 0.474 173 F N 2.104 121.915 119.950 -0.231 0.000 2.365 173 F HA 0.041 4.670 4.527 0.170 0.000 0.300 173 F C 2.327 177.883 175.800 -0.407 0.000 1.090 173 F CA 1.444 59.217 58.000 -0.378 0.000 1.408 173 F CB -0.578 38.094 39.000 -0.547 0.000 1.060 173 F HN 0.671 nan 8.300 nan 0.000 0.534 174 G N -0.435 108.345 108.800 -0.034 0.000 2.422 174 G HA2 -0.197 3.866 3.960 0.172 0.000 0.218 174 G HA3 -0.197 3.866 3.960 0.172 0.000 0.218 174 G C 1.424 176.303 174.900 -0.035 0.000 1.140 174 G CA 0.843 45.955 45.100 0.020 0.000 0.775 174 G HN 0.217 nan 8.290 nan 0.000 0.545 175 D N 0.436 120.797 120.400 -0.064 0.000 2.183 175 D HA -0.040 4.704 4.640 0.172 0.000 0.203 175 D C 2.369 178.599 176.300 -0.116 0.000 0.969 175 D CA 0.561 54.510 54.000 -0.085 0.000 0.842 175 D CB 0.030 40.783 40.800 -0.078 0.000 0.957 175 D HN 0.220 nan 8.370 nan 0.000 0.484 176 E N 0.975 121.154 120.200 -0.035 0.000 2.072 176 E HA -0.049 4.404 4.350 0.172 0.000 0.190 176 E C 2.093 178.592 176.600 -0.169 0.000 0.982 176 E CA 0.605 57.017 56.400 0.020 0.000 0.803 176 E CB -0.267 29.691 29.700 0.430 0.000 0.755 176 E HN 0.179 nan 8.360 nan 0.000 0.453 177 A N 1.312 124.117 122.820 -0.025 0.000 2.067 177 A HA 0.014 4.438 4.320 0.172 0.000 0.219 177 A C 2.310 179.816 177.584 -0.131 0.000 1.158 177 A CA 1.504 53.536 52.037 -0.009 0.000 0.661 177 A CB -0.346 18.788 19.000 0.223 0.000 0.801 177 A HN 0.226 nan 8.150 nan 0.000 0.452 178 A N -0.339 122.384 122.820 -0.161 0.000 2.067 178 A HA -0.061 4.362 4.320 0.172 0.000 0.219 178 A C 2.208 179.624 177.584 -0.280 0.000 1.158 178 A CA 1.242 53.179 52.037 -0.167 0.000 0.661 178 A CB -0.267 18.652 19.000 -0.134 0.000 0.801 178 A HN 0.574 nan 8.150 nan 0.000 0.452 179 R N -2.102 118.088 120.500 -0.516 0.000 2.123 179 R HA 0.208 4.651 4.340 0.172 0.000 0.209 179 R C 0.894 176.788 176.300 -0.675 0.000 1.078 179 R CA 1.133 56.776 56.100 -0.762 0.000 1.028 179 R CB -0.103 29.357 30.300 -1.401 0.000 0.939 179 R HN 0.589 nan 8.270 nan 0.000 0.463 180 F N 0.245 119.931 119.950 -0.440 0.000 2.682 180 F HA 0.228 4.857 4.527 0.171 0.000 0.308 180 F C 0.819 176.308 175.800 -0.518 0.000 1.093 180 F CA -0.773 56.852 58.000 -0.626 0.000 1.244 180 F CB 0.790 39.089 39.000 -1.169 0.000 1.052 180 F HN -0.103 nan 8.300 nan 0.000 0.573 181 S N -0.744 114.841 115.700 -0.192 0.000 2.607 181 S HA 0.411 4.984 4.470 0.172 0.000 0.303 181 S C 0.632 175.250 174.600 0.030 0.000 1.086 181 S CA 0.065 58.281 58.200 0.026 0.000 0.995 181 S CB 1.782 65.107 63.200 0.208 0.000 1.084 181 S HN 0.131 nan 8.310 nan 0.000 0.507 182 T N -2.164 112.435 114.554 0.075 0.000 3.015 182 T HA 0.110 4.563 4.350 0.172 0.000 0.250 182 T C 1.547 176.295 174.700 0.080 0.000 1.057 182 T CA 0.836 62.971 62.100 0.057 0.000 1.066 182 T CB -0.647 68.252 68.868 0.052 0.000 0.959 182 T HN 0.804 nan 8.240 nan 0.000 0.488 183 T N -2.114 112.519 114.554 0.132 0.000 3.042 183 T HA 0.534 4.987 4.350 0.172 0.000 0.245 183 T C 2.024 176.826 174.700 0.170 0.000 1.029 183 T CA 0.856 63.064 62.100 0.181 0.000 1.120 183 T CB -0.123 68.902 68.868 0.262 0.000 0.917 183 T HN 0.846 nan 8.240 nan 0.000 0.467 184 G N 0.871 109.772 108.800 0.168 0.000 2.238 184 G HA2 -0.153 3.911 3.960 0.172 0.000 0.217 184 G HA3 -0.153 3.911 3.960 0.172 0.000 0.217 184 G C -0.110 174.843 174.900 0.088 0.000 0.996 184 G CA -0.114 45.038 45.100 0.087 0.000 0.632 184 G HN 0.767 nan 8.290 nan 0.000 0.503 185 H N -0.066 119.109 119.070 0.174 0.000 2.505 185 H HA 0.687 5.346 4.556 0.172 0.000 0.355 185 H C 0.187 175.644 175.328 0.215 0.000 1.179 185 H CA 0.716 56.804 56.048 0.068 0.000 1.343 185 H CB 0.848 30.611 29.762 0.002 0.000 1.501 185 H HN 0.686 nan 8.280 nan 0.000 0.569 186 Y N -2.205 118.191 120.300 0.160 0.000 2.713 186 Y HA 0.551 5.205 4.550 0.173 0.000 0.335 186 Y C -1.302 174.577 175.900 -0.035 0.000 1.222 186 Y CA -1.306 56.803 58.100 0.015 0.000 1.061 186 Y CB 0.836 39.262 38.460 -0.057 0.000 1.314 186 Y HN 0.671 nan 8.280 nan 0.000 0.453 187 S N 0.458 116.181 115.700 0.039 0.000 2.536 187 S HA 0.847 5.420 4.470 0.172 0.000 0.287 187 S C -1.806 172.788 174.600 -0.011 0.000 1.101 187 S CA -0.745 57.458 58.200 0.005 0.000 0.950 187 S CB 1.725 64.917 63.200 -0.013 0.000 1.056 187 S HN 0.864 nan 8.310 nan 0.000 0.481 188 V N 2.801 122.750 119.914 0.058 0.000 2.409 188 V HA 0.597 4.820 4.120 0.172 0.000 0.291 188 V C 0.044 176.228 176.094 0.151 0.000 1.020 188 V CA -0.715 61.599 62.300 0.024 0.000 0.848 188 V CB 1.352 33.203 31.823 0.046 0.000 0.990 188 V HN 0.987 nan 8.190 nan 0.000 0.430 189 R N 2.602 123.154 120.500 0.086 0.000 2.265 189 R HA 0.403 4.846 4.340 0.172 0.000 0.328 189 R C 0.129 176.510 176.300 0.135 0.000 0.969 189 R CA -0.350 55.813 56.100 0.105 0.000 0.832 189 R CB 1.224 31.555 30.300 0.052 0.000 1.139 189 R HN 0.775 nan 8.270 nan 0.000 0.457 190 D N 2.703 123.213 120.400 0.183 0.000 2.414 190 D HA 0.033 4.776 4.640 0.172 0.000 0.237 190 D C 0.537 176.899 176.300 0.104 0.000 0.975 190 D CA 1.289 55.392 54.000 0.171 0.000 0.917 190 D CB 0.712 41.666 40.800 0.256 0.000 1.061 190 D HN 0.709 nan 8.370 nan 0.000 0.480 191 Q N -1.309 118.545 119.800 0.090 0.000 1.841 191 Q HA 0.114 4.557 4.340 0.172 0.000 0.150 191 Q C -0.063 175.955 176.000 0.030 0.000 0.511 191 Q CA 0.410 56.242 55.803 0.049 0.000 0.798 191 Q CB 0.745 29.511 28.738 0.047 0.000 0.961 191 Q HN 0.178 nan 8.270 nan 0.000 0.280 192 D N 0.047 120.462 120.400 0.025 0.000 2.469 192 D HA 0.143 4.886 4.640 0.172 0.000 0.215 192 D C 0.017 176.301 176.300 -0.027 0.000 1.154 192 D CA -0.079 53.921 54.000 0.000 0.000 0.832 192 D CB 0.645 41.444 40.800 -0.001 0.000 1.008 192 D HN 0.011 nan 8.370 nan 0.000 0.506 193 R N 0.331 120.812 120.500 -0.033 0.000 2.637 193 R HA 0.660 5.103 4.340 0.172 0.000 0.291 193 R C -0.963 175.234 176.300 -0.171 0.000 0.963 193 R CA -0.905 55.101 56.100 -0.155 0.000 0.901 193 R CB 2.930 33.085 30.300 -0.241 0.000 1.160 193 R HN -0.153 nan 8.270 nan 0.000 0.457 194 V N 3.456 123.220 119.914 -0.250 0.000 2.495 194 V HA 0.407 4.630 4.120 0.172 0.000 0.298 194 V C -0.970 174.960 176.094 -0.273 0.000 1.031 194 V CA -0.841 61.369 62.300 -0.151 0.000 0.871 194 V CB 1.132 32.913 31.823 -0.069 0.000 0.988 194 V HN 0.593 nan 8.190 nan 0.000 0.432 195 Y N 1.974 122.288 120.300 0.023 0.000 2.487 195 Y HA 0.798 5.451 4.550 0.172 0.000 0.337 195 Y C 0.475 176.365 175.900 -0.017 0.000 1.076 195 Y CA -0.624 57.492 58.100 0.027 0.000 1.115 195 Y CB 1.942 40.453 38.460 0.085 0.000 1.235 195 Y HN 0.738 nan 8.280 nan 0.000 0.468 196 A N 0.813 123.699 122.820 0.109 0.000 2.330 196 A HA 0.945 5.368 4.320 0.172 0.000 0.329 196 A C -0.182 177.309 177.584 -0.156 0.000 1.135 196 A CA -0.128 51.881 52.037 -0.046 0.000 0.817 196 A CB 1.057 20.030 19.000 -0.045 0.000 1.269 196 A HN 0.936 nan 8.150 nan 0.000 0.469 197 G N -1.141 107.341 108.800 -0.530 0.000 2.677 197 G HA2 0.631 4.694 3.960 0.172 0.000 0.291 197 G HA3 0.631 4.694 3.960 0.172 0.000 0.291 197 G C -1.568 172.786 174.900 -0.910 0.000 1.435 197 G CA -0.247 44.396 45.100 -0.762 0.000 0.826 197 G HN 1.314 nan 8.290 nan 0.000 0.491 198 V N -0.493 119.173 119.914 -0.414 0.000 3.114 198 V HA 0.867 5.090 4.120 0.172 0.000 0.308 198 V C -0.098 176.001 176.094 0.010 0.000 1.168 198 V CA -0.856 61.287 62.300 -0.260 0.000 1.015 198 V CB 1.692 33.315 31.823 -0.333 0.000 1.050 198 V HN 1.033 nan 8.190 nan 0.000 0.433 199 S N 0.000 115.706 115.700 0.011 0.000 2.498 199 S HA 0.000 4.573 4.470 0.172 0.000 0.327 199 S CA 0.000 58.215 58.200 0.026 0.000 1.107 199 S CB 0.000 63.244 63.200 0.074 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517