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 3gpw_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.504 177.584 -0.134 0.000 1.274 6 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 6 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 7 G N -1.073 107.558 108.800 -0.281 0.000 2.708 7 G HA2 0.104 4.064 3.960 -0.000 0.000 0.210 7 G HA3 0.104 4.064 3.960 -0.000 0.000 0.210 7 G C 0.813 175.515 174.900 -0.330 0.000 1.141 7 G CA 1.244 46.175 45.100 -0.282 0.000 0.788 7 G HN 0.457 nan 8.290 nan 0.000 0.531 8 Y N 1.175 121.346 120.300 -0.215 0.000 2.490 8 Y HA 0.035 4.585 4.550 -0.000 0.000 0.281 8 Y C 1.975 177.804 175.900 -0.118 0.000 1.174 8 Y CA -0.332 57.577 58.100 -0.318 0.000 1.295 8 Y CB 0.140 38.498 38.460 -0.170 0.000 1.062 8 Y HN 0.367 nan 8.280 nan 0.000 0.522 9 D N -0.207 120.248 120.400 0.091 0.000 2.390 9 D HA -0.110 4.530 4.640 -0.000 0.000 0.235 9 D C 1.031 177.440 176.300 0.183 0.000 1.040 9 D CA 0.475 54.555 54.000 0.133 0.000 0.923 9 D CB -0.071 40.810 40.800 0.135 0.000 0.886 9 D HN 0.329 nan 8.370 nan 0.000 0.532 10 R N -1.044 119.554 120.500 0.162 0.000 2.509 10 R HA 0.207 4.547 4.340 -0.000 0.000 0.297 10 R C 1.034 177.585 176.300 0.418 0.000 0.951 10 R CA -0.187 56.059 56.100 0.244 0.000 1.103 10 R CB 0.301 30.683 30.300 0.136 0.000 1.283 10 R HN 0.404 nan 8.270 nan 0.000 0.534 11 H N 0.185 119.360 119.070 0.174 0.000 2.545 11 H HA 0.215 4.771 4.556 -0.000 0.000 0.283 11 H C 1.118 176.496 175.328 0.083 0.000 0.997 11 H CA 0.132 56.264 56.048 0.139 0.000 1.269 11 H CB 0.859 30.699 29.762 0.130 0.000 1.451 11 H HN 0.039 nan 8.280 nan 0.000 0.508 12 I N -0.314 120.376 120.570 0.200 0.000 3.100 12 I HA 0.397 4.567 4.170 -0.000 0.000 0.312 12 I C 0.875 177.028 176.117 0.059 0.000 1.063 12 I CA -0.904 60.456 61.300 0.101 0.000 1.031 12 I CB 1.961 40.005 38.000 0.073 0.000 1.243 12 I HN -0.036 nan 8.210 nan 0.000 0.483 13 T N -1.193 113.367 114.554 0.010 0.000 3.717 13 T HA 0.417 4.767 4.350 -0.000 0.000 0.326 13 T C 0.649 175.270 174.700 -0.132 0.000 1.248 13 T CA 0.700 62.767 62.100 -0.055 0.000 0.896 13 T CB 0.451 69.282 68.868 -0.061 0.000 2.155 13 T HN 0.934 nan 8.240 nan 0.000 0.537 14 E N -0.242 119.966 120.200 0.013 0.000 3.948 14 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 14 E C -0.879 175.733 176.600 0.019 0.000 1.198 14 E CA 1.895 58.297 56.400 0.004 0.000 2.232 14 E CB -1.083 28.608 29.700 -0.014 0.000 1.824 14 E HN 0.561 nan 8.360 nan 0.000 0.346 15 F N -1.438 118.530 119.950 0.030 0.000 2.641 15 F HA 0.236 4.763 4.527 -0.000 0.000 0.308 15 F C 0.841 176.660 175.800 0.033 0.000 1.105 15 F CA 0.072 58.079 58.000 0.011 0.000 0.964 15 F CB 1.651 40.654 39.000 0.004 0.000 1.294 15 F HN 0.193 nan 8.300 nan 0.000 0.442 16 S N 0.890 116.738 115.700 0.247 0.000 2.433 16 S HA 0.115 4.585 4.470 -0.000 0.000 0.216 16 S C 1.313 176.002 174.600 0.148 0.000 1.031 16 S CA 0.348 58.669 58.200 0.201 0.000 0.931 16 S CB -0.099 63.247 63.200 0.243 0.000 0.875 16 S HN 0.638 nan 8.310 nan 0.000 0.553 17 K N 2.178 122.557 120.400 -0.036 0.000 2.361 17 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 17 K C 0.932 177.532 176.600 -0.001 0.000 1.039 17 K CA 0.622 56.902 56.287 -0.012 0.000 1.001 17 K CB -0.154 32.339 32.500 -0.012 0.000 0.795 17 K HN 0.604 nan 8.250 nan 0.000 0.495 18 S N 1.243 116.941 115.700 -0.003 0.000 3.243 18 S HA -0.221 4.249 4.470 -0.000 0.000 0.266 18 S C 1.131 175.716 174.600 -0.024 0.000 0.540 18 S CA 0.424 58.586 58.200 -0.063 0.000 1.320 18 S CB -2.302 60.790 63.200 -0.180 0.000 0.710 18 S HN 0.536 nan 8.310 nan 0.000 0.316 19 G N 0.331 109.127 108.800 -0.006 0.000 2.475 19 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.321 19 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.321 19 G C 0.282 175.261 174.900 0.131 0.000 0.922 19 G CA 1.066 46.148 45.100 -0.030 0.000 0.843 19 G HN 0.826 nan 8.290 nan 0.000 0.511 20 R N -1.511 119.020 120.500 0.052 0.000 2.758 20 R HA 0.722 5.062 4.340 -0.000 0.000 0.265 20 R C 0.017 176.221 176.300 -0.161 0.000 1.016 20 R CA -0.971 55.051 56.100 -0.131 0.000 1.040 20 R CB 1.202 31.229 30.300 -0.455 0.000 1.152 20 R HN 0.120 nan 8.270 nan 0.000 0.503 21 L N 2.957 124.034 121.223 -0.244 0.000 2.445 21 L HA 0.268 4.608 4.340 -0.000 0.000 0.252 21 L C 0.051 176.765 176.870 -0.259 0.000 1.105 21 L CA -0.391 54.325 54.840 -0.205 0.000 0.943 21 L CB 0.547 42.518 42.059 -0.147 0.000 1.277 21 L HN 0.709 nan 8.230 nan 0.000 0.465 22 Y N 0.017 120.199 120.300 -0.196 0.000 2.139 22 Y HA -0.310 4.240 4.550 -0.000 0.000 0.282 22 Y C 2.520 178.028 175.900 -0.654 0.000 1.179 22 Y CA 1.427 59.225 58.100 -0.504 0.000 1.161 22 Y CB -0.089 38.046 38.460 -0.542 0.000 0.970 22 Y HN 0.543 nan 8.280 nan 0.000 0.511 23 Q N -0.319 119.380 119.800 -0.168 0.000 2.181 23 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 23 Q C 2.515 178.524 176.000 0.015 0.000 0.980 23 Q CA 1.398 57.176 55.803 -0.043 0.000 0.862 23 Q CB -0.704 28.058 28.738 0.039 0.000 0.905 23 Q HN 0.422 nan 8.270 nan 0.000 0.429 24 V N 0.905 120.825 119.914 0.010 0.000 2.453 24 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 24 V C 2.050 178.302 176.094 0.264 0.000 1.048 24 V CA 1.506 63.877 62.300 0.119 0.000 1.049 24 V CB -0.363 31.532 31.823 0.121 0.000 0.672 24 V HN 0.366 nan 8.190 nan 0.000 0.457 25 E N -0.534 119.737 120.200 0.117 0.000 2.047 25 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 25 E C 2.182 178.994 176.600 0.354 0.000 0.987 25 E CA 1.445 57.952 56.400 0.177 0.000 0.799 25 E CB -0.192 29.511 29.700 0.006 0.000 0.752 25 E HN 0.631 nan 8.360 nan 0.000 0.449 26 Y N 0.340 120.767 120.300 0.210 0.000 2.421 26 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 26 Y C 2.215 178.200 175.900 0.141 0.000 1.136 26 Y CA 0.403 58.600 58.100 0.162 0.000 1.255 26 Y CB -0.948 37.592 38.460 0.133 0.000 0.991 26 Y HN 0.042 nan 8.280 nan 0.000 0.552 27 A N -0.575 122.414 122.820 0.282 0.000 1.929 27 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 27 A C 2.005 179.658 177.584 0.115 0.000 1.176 27 A CA 0.901 53.024 52.037 0.143 0.000 0.628 27 A CB -1.190 17.846 19.000 0.060 0.000 0.816 27 A HN 0.320 nan 8.150 nan 0.000 0.444 28 F N 0.125 120.135 119.950 0.100 0.000 2.171 28 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 28 F C 2.293 178.141 175.800 0.079 0.000 1.090 28 F CA 1.876 59.924 58.000 0.079 0.000 1.293 28 F CB -0.033 39.009 39.000 0.070 0.000 1.013 28 F HN 0.056 nan 8.300 nan 0.000 0.486 29 K N 0.468 121.048 120.400 0.300 0.000 2.057 29 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 29 K C 2.161 178.834 176.600 0.122 0.000 1.049 29 K CA 1.273 57.675 56.287 0.192 0.000 0.931 29 K CB -0.870 31.737 32.500 0.177 0.000 0.714 29 K HN 0.157 nan 8.250 nan 0.000 0.440 30 A N 0.111 122.996 122.820 0.109 0.000 2.024 30 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 30 A C 2.119 179.730 177.584 0.045 0.000 1.164 30 A CA 2.380 54.455 52.037 0.064 0.000 0.643 30 A CB -1.306 17.726 19.000 0.054 0.000 0.806 30 A HN 0.571 nan 8.150 nan 0.000 0.451 31 T N -2.130 112.451 114.554 0.044 0.000 2.897 31 T HA -0.130 4.220 4.350 -0.000 0.000 0.271 31 T C 1.333 176.044 174.700 0.019 0.000 1.084 31 T CA 1.611 63.724 62.100 0.022 0.000 1.123 31 T CB -0.471 68.405 68.868 0.013 0.000 0.865 31 T HN 0.392 nan 8.240 nan 0.000 0.496 32 N N 0.944 119.665 118.700 0.035 0.000 2.336 32 N HA 0.068 4.808 4.740 -0.000 0.000 0.189 32 N C 1.173 176.684 175.510 0.002 0.000 1.113 32 N CA 0.072 53.132 53.050 0.016 0.000 0.858 32 N CB -0.190 38.317 38.487 0.034 0.000 0.970 32 N HN 0.619 nan 8.380 nan 0.000 0.471 33 Q N 1.029 120.835 119.800 0.009 0.000 2.442 33 Q HA -0.028 4.312 4.340 -0.000 0.000 0.185 33 Q C -0.337 175.657 176.000 -0.009 0.000 0.869 33 Q CA 0.604 56.411 55.803 0.007 0.000 1.064 33 Q CB -0.786 27.965 28.738 0.021 0.000 1.087 33 Q HN 0.295 nan 8.270 nan 0.000 0.532 34 N N -0.413 118.249 118.700 -0.063 0.000 3.348 34 N HA 0.054 4.794 4.740 -0.000 0.000 0.160 34 N C -1.387 174.083 175.510 -0.066 0.000 1.096 34 N CA -0.188 52.835 53.050 -0.046 0.000 2.544 34 N CB 0.336 38.809 38.487 -0.024 0.000 1.374 34 N HN 0.066 nan 8.380 nan 0.000 0.748 35 I N 0.887 121.389 120.570 -0.112 0.000 2.530 35 I HA 0.423 4.593 4.170 -0.000 0.000 0.297 35 I C -0.564 175.496 176.117 -0.094 0.000 1.011 35 I CA -0.680 60.541 61.300 -0.131 0.000 1.107 35 I CB 1.825 39.662 38.000 -0.271 0.000 1.285 35 I HN 0.107 nan 8.210 nan 0.000 0.436 36 N N 3.524 122.188 118.700 -0.060 0.000 2.370 36 N HA 0.548 5.288 4.740 -0.000 0.000 0.303 36 N C -0.881 174.597 175.510 -0.053 0.000 1.103 36 N CA -0.302 52.725 53.050 -0.038 0.000 0.848 36 N CB 2.485 40.973 38.487 0.002 0.000 1.235 36 N HN 0.700 nan 8.380 nan 0.000 0.496 37 S N 0.140 115.812 115.700 -0.047 0.000 2.588 37 S HA 0.825 5.295 4.470 -0.000 0.000 0.275 37 S C -1.042 173.534 174.600 -0.041 0.000 1.130 37 S CA -0.808 57.362 58.200 -0.050 0.000 0.855 37 S CB 1.749 64.918 63.200 -0.051 0.000 1.116 37 S HN 0.462 nan 8.310 nan 0.000 0.472 38 L N -1.407 119.795 121.223 -0.035 0.000 2.465 38 L HA 1.078 5.418 4.340 -0.000 0.000 0.257 38 L C -0.915 175.943 176.870 -0.021 0.000 0.988 38 L CA -0.951 53.872 54.840 -0.029 0.000 0.827 38 L CB 1.327 43.386 42.059 -0.000 0.000 1.397 38 L HN 1.204 nan 8.230 nan 0.000 0.410 39 A N 1.466 124.269 122.820 -0.028 0.000 2.414 39 A HA 0.968 5.287 4.320 -0.000 0.000 0.306 39 A C -0.856 176.725 177.584 -0.005 0.000 1.054 39 A CA -0.121 51.909 52.037 -0.012 0.000 0.724 39 A CB 1.903 20.890 19.000 -0.023 0.000 1.267 39 A HN 1.947 nan 8.150 nan 0.000 0.418 40 V N -0.779 119.136 119.914 0.002 0.000 3.049 40 V HA 0.768 4.888 4.120 -0.000 0.000 0.309 40 V C -0.670 175.403 176.094 -0.034 0.000 1.148 40 V CA -1.204 61.078 62.300 -0.030 0.000 0.990 40 V CB 1.809 33.595 31.823 -0.062 0.000 1.039 40 V HN 0.926 nan 8.190 nan 0.000 0.430 41 R N 1.481 121.947 120.500 -0.057 0.000 2.407 41 R HA 0.731 5.071 4.340 -0.000 0.000 0.303 41 R C 0.466 176.727 176.300 -0.065 0.000 0.981 41 R CA -0.057 56.023 56.100 -0.033 0.000 0.905 41 R CB 2.018 32.310 30.300 -0.013 0.000 1.099 41 R HN 1.107 nan 8.270 nan 0.000 0.459 42 G N 0.801 109.588 108.800 -0.022 0.000 2.543 42 G HA2 0.063 4.023 3.960 -0.000 0.000 0.267 42 G HA3 0.063 4.023 3.960 -0.000 0.000 0.267 42 G C 0.276 175.174 174.900 -0.004 0.000 1.406 42 G CA -0.394 44.693 45.100 -0.020 0.000 1.048 42 G HN 0.521 nan 8.290 nan 0.000 0.548 43 K N -0.846 119.562 120.400 0.014 0.000 2.116 43 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 43 K C 0.338 176.961 176.600 0.038 0.000 1.052 43 K CA 1.580 57.879 56.287 0.020 0.000 0.952 43 K CB 0.205 32.719 32.500 0.023 0.000 0.729 43 K HN 0.545 nan 8.250 nan 0.000 0.446 44 D N -0.716 119.720 120.400 0.059 0.000 2.914 44 D HA 0.082 4.722 4.640 -0.000 0.000 0.349 44 D C -0.463 175.891 176.300 0.090 0.000 1.540 44 D CA -0.628 53.414 54.000 0.071 0.000 0.778 44 D CB -0.867 39.979 40.800 0.076 0.000 1.213 44 D HN 0.211 nan 8.370 nan 0.000 0.451 45 C N -1.887 117.462 119.300 0.082 0.000 3.320 45 C HA 0.942 5.402 4.460 -0.000 0.000 0.335 45 C C -0.991 174.032 174.990 0.055 0.000 1.430 45 C CA -0.502 58.564 59.018 0.080 0.000 1.271 45 C CB 1.568 29.389 27.740 0.135 0.000 1.609 45 C HN 0.146 nan 8.230 nan 0.000 0.457 46 T N 1.239 115.814 114.554 0.036 0.000 2.991 46 T HA 0.651 5.001 4.350 -0.000 0.000 0.303 46 T C -0.855 173.854 174.700 0.014 0.000 1.015 46 T CA -0.318 61.805 62.100 0.037 0.000 1.007 46 T CB 1.547 70.455 68.868 0.066 0.000 1.034 46 T HN 0.881 nan 8.240 nan 0.000 0.446 47 V N 3.293 123.219 119.914 0.020 0.000 2.715 47 V HA 0.833 4.953 4.120 -0.000 0.000 0.310 47 V C -0.293 175.816 176.094 0.024 0.000 1.054 47 V CA -0.917 61.388 62.300 0.009 0.000 0.928 47 V CB 1.898 33.748 31.823 0.044 0.000 1.007 47 V HN 0.815 nan 8.190 nan 0.000 0.437 48 V N 2.132 122.057 119.914 0.018 0.000 2.569 48 V HA 0.740 4.860 4.120 -0.000 0.000 0.301 48 V C -1.009 175.083 176.094 -0.002 0.000 1.044 48 V CA -0.591 61.721 62.300 0.020 0.000 0.874 48 V CB 1.454 33.308 31.823 0.051 0.000 1.002 48 V HN 0.584 nan 8.190 nan 0.000 0.424 49 I N 3.755 124.315 120.570 -0.016 0.000 2.493 49 I HA 0.831 5.001 4.170 -0.000 0.000 0.298 49 I C 0.253 176.329 176.117 -0.068 0.000 0.998 49 I CA 0.151 61.420 61.300 -0.051 0.000 1.137 49 I CB 2.049 40.012 38.000 -0.062 0.000 1.310 49 I HN 0.931 nan 8.210 nan 0.000 0.445 50 S N 4.538 120.181 115.700 -0.096 0.000 2.572 50 S HA 0.455 4.925 4.470 -0.000 0.000 0.274 50 S C -1.061 173.456 174.600 -0.138 0.000 1.150 50 S CA -0.750 57.393 58.200 -0.095 0.000 0.944 50 S CB 0.922 64.095 63.200 -0.046 0.000 1.071 50 S HN 0.556 nan 8.310 nan 0.000 0.479 51 Q N 2.359 122.073 119.800 -0.145 0.000 2.395 51 Q HA 0.202 4.542 4.340 -0.000 0.000 0.271 51 Q C -0.433 175.517 176.000 -0.084 0.000 1.026 51 Q CA 0.395 56.113 55.803 -0.142 0.000 0.900 51 Q CB 0.570 29.274 28.738 -0.056 0.000 1.266 51 Q HN 0.482 nan 8.270 nan 0.000 0.430 52 K N 2.304 122.671 120.400 -0.054 0.000 2.413 52 K HA 0.307 4.627 4.320 -0.000 0.000 0.257 52 K C -1.336 175.275 176.600 0.018 0.000 0.946 52 K CA -0.487 55.797 56.287 -0.005 0.000 0.823 52 K CB 0.806 33.303 32.500 -0.004 0.000 1.109 52 K HN 0.344 nan 8.250 nan 0.000 0.427 53 K N 3.438 123.855 120.400 0.028 0.000 2.535 53 K HA 0.313 4.633 4.320 -0.000 0.000 0.253 53 K C -1.245 175.381 176.600 0.044 0.000 0.953 53 K CA -0.860 55.448 56.287 0.034 0.000 0.863 53 K CB 2.202 34.715 32.500 0.021 0.000 1.111 53 K HN 0.228 nan 8.250 nan 0.000 0.431 54 V N 4.979 124.917 119.914 0.039 0.000 2.284 54 V HA 0.138 4.258 4.120 -0.000 0.000 0.274 54 V C -0.972 175.140 176.094 0.030 0.000 1.023 54 V CA -1.101 61.221 62.300 0.037 0.000 0.808 54 V CB 0.622 32.464 31.823 0.031 0.000 1.035 54 V HN 0.777 nan 8.190 nan 0.000 0.445 55 P HA -0.039 nan 4.420 nan 0.000 0.212 55 P C 0.399 177.710 177.300 0.019 0.000 1.180 55 P CA 0.547 63.661 63.100 0.023 0.000 0.902 55 P CB 0.288 32.002 31.700 0.022 0.000 0.778 56 D N 0.601 121.013 120.400 0.019 0.000 2.450 56 D HA -0.024 4.616 4.640 -0.000 0.000 0.247 56 D C 1.047 177.356 176.300 0.014 0.000 1.162 56 D CA 0.264 54.273 54.000 0.015 0.000 0.879 56 D CB 0.876 41.685 40.800 0.015 0.000 1.163 56 D HN 0.055 nan 8.370 nan 0.000 0.472 57 K N 3.024 123.431 120.400 0.011 0.000 2.366 57 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 57 K C 1.560 178.165 176.600 0.008 0.000 1.044 57 K CA 0.393 56.686 56.287 0.010 0.000 0.973 57 K CB 0.296 32.801 32.500 0.009 0.000 0.767 57 K HN 0.475 nan 8.250 nan 0.000 0.475 58 L N 1.127 122.355 121.223 0.008 0.000 2.599 58 L HA 0.073 4.413 4.340 -0.000 0.000 0.230 58 L C 0.701 177.575 176.870 0.006 0.000 1.141 58 L CA 0.052 54.896 54.840 0.006 0.000 0.877 58 L CB -0.137 41.926 42.059 0.006 0.000 1.009 58 L HN 0.084 nan 8.230 nan 0.000 0.447 59 L N -0.007 121.220 121.223 0.008 0.000 2.399 59 L HA 0.164 4.504 4.340 -0.000 0.000 0.266 59 L C 0.168 177.040 176.870 0.005 0.000 1.114 59 L CA -0.364 54.481 54.840 0.007 0.000 0.804 59 L CB 0.765 42.830 42.059 0.011 0.000 1.146 59 L HN -0.101 nan 8.230 nan 0.000 0.451 60 D N 3.081 123.482 120.400 0.001 0.000 2.441 60 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 60 D C -1.716 174.582 176.300 -0.003 0.000 1.156 60 D CA -2.128 51.871 54.000 -0.002 0.000 0.896 60 D CB 1.406 42.203 40.800 -0.005 0.000 1.028 60 D HN 0.140 nan 8.370 nan 0.000 0.509 61 P HA -0.213 nan 4.420 nan 0.000 0.218 61 P C 1.307 178.602 177.300 -0.008 0.000 1.150 61 P CA 1.781 64.882 63.100 0.002 0.000 0.841 61 P CB 0.032 31.736 31.700 0.006 0.000 0.784 62 T N -4.605 109.943 114.554 -0.011 0.000 2.929 62 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 62 T C 1.546 176.226 174.700 -0.034 0.000 1.085 62 T CA 1.746 63.834 62.100 -0.019 0.000 1.125 62 T CB -1.494 67.366 68.868 -0.014 0.000 0.874 62 T HN 0.242 nan 8.240 nan 0.000 0.494 63 T N -0.693 113.840 114.554 -0.035 0.000 3.086 63 T HA 0.359 4.709 4.350 -0.000 0.000 0.250 63 T C 0.343 174.997 174.700 -0.076 0.000 1.074 63 T CA -0.473 61.596 62.100 -0.052 0.000 0.988 63 T CB -0.269 68.576 68.868 -0.037 0.000 0.988 63 T HN 0.209 nan 8.240 nan 0.000 0.530 64 V N 2.230 122.108 119.914 -0.060 0.000 2.318 64 V HA 0.671 4.791 4.120 -0.000 0.000 0.271 64 V C -0.046 175.999 176.094 -0.081 0.000 1.030 64 V CA -0.419 61.845 62.300 -0.061 0.000 0.844 64 V CB 0.463 32.291 31.823 0.009 0.000 1.015 64 V HN 0.508 nan 8.190 nan 0.000 0.460 65 S N 3.656 119.228 115.700 -0.214 0.000 2.550 65 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 65 S C -0.952 173.357 174.600 -0.484 0.000 1.145 65 S CA -0.370 57.690 58.200 -0.233 0.000 0.852 65 S CB 1.500 64.533 63.200 -0.279 0.000 1.119 65 S HN 0.505 nan 8.310 nan 0.000 0.465 66 Y N 2.161 122.316 120.300 -0.242 0.000 2.682 66 Y HA 0.529 5.079 4.550 -0.000 0.000 0.251 66 Y C 0.009 175.811 175.900 -0.163 0.000 1.172 66 Y CA -0.245 57.760 58.100 -0.160 0.000 1.186 66 Y CB 0.572 39.021 38.460 -0.017 0.000 1.216 66 Y HN 0.436 nan 8.280 nan 0.000 0.540 67 I N 0.424 120.833 120.570 -0.268 0.000 2.441 67 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 67 I C -1.073 174.846 176.117 -0.331 0.000 0.994 67 I CA -0.701 60.541 61.300 -0.096 0.000 1.144 67 I CB 1.715 39.724 38.000 0.014 0.000 1.314 67 I HN -0.138 nan 8.210 nan 0.000 0.445 68 F N 3.280 123.246 119.950 0.027 0.000 2.565 68 F HA 0.364 4.891 4.527 -0.000 0.000 0.313 68 F C -0.268 175.542 175.800 0.016 0.000 1.091 68 F CA -0.720 57.292 58.000 0.019 0.000 0.915 68 F CB 1.657 40.641 39.000 -0.027 0.000 1.208 68 F HN 0.275 nan 8.300 nan 0.000 0.453 69 C N 4.167 123.631 119.300 0.273 0.000 2.227 69 C HA 0.353 4.813 4.460 -0.000 0.000 0.333 69 C C 1.908 176.969 174.990 0.119 0.000 1.145 69 C CA -0.447 58.698 59.018 0.212 0.000 1.643 69 C CB -1.365 26.544 27.740 0.283 0.000 2.185 69 C HN 0.822 nan 8.230 nan 0.000 0.497 70 I N 2.194 122.775 120.570 0.019 0.000 2.333 70 I HA -0.028 4.142 4.170 -0.000 0.000 0.246 70 I C 1.422 177.551 176.117 0.020 0.000 1.106 70 I CA 1.154 62.468 61.300 0.022 0.000 1.411 70 I CB 0.024 38.033 38.000 0.015 0.000 1.082 70 I HN 0.757 nan 8.210 nan 0.000 0.420 71 S N -1.130 114.580 115.700 0.017 0.000 2.705 71 S HA 0.363 4.833 4.470 -0.000 0.000 0.280 71 S C 0.405 175.051 174.600 0.078 0.000 1.174 71 S CA -0.865 57.356 58.200 0.036 0.000 0.823 71 S CB 1.917 65.119 63.200 0.004 0.000 1.162 71 S HN 0.023 nan 8.310 nan 0.000 0.487 72 R N 0.687 121.238 120.500 0.085 0.000 2.139 72 R HA -0.062 4.278 4.340 -0.000 0.000 0.243 72 R C 1.856 178.241 176.300 0.142 0.000 1.145 72 R CA 2.878 59.046 56.100 0.114 0.000 0.976 72 R CB -1.129 29.225 30.300 0.090 0.000 0.866 72 R HN 0.900 nan 8.270 nan 0.000 0.449 73 T N -3.496 111.120 114.554 0.103 0.000 2.990 73 T HA 0.355 4.705 4.350 -0.000 0.000 0.250 73 T C 0.746 175.485 174.700 0.065 0.000 1.041 73 T CA -0.272 61.893 62.100 0.108 0.000 1.010 73 T CB 0.181 69.093 68.868 0.074 0.000 1.003 73 T HN 0.046 nan 8.240 nan 0.000 0.499 74 I N 1.909 122.466 120.570 -0.021 0.000 2.404 74 I HA 0.637 4.807 4.170 -0.000 0.000 0.293 74 I C 0.363 176.209 176.117 -0.452 0.000 0.992 74 I CA -1.172 60.041 61.300 -0.146 0.000 1.149 74 I CB 1.828 39.774 38.000 -0.090 0.000 1.315 74 I HN 0.250 nan 8.210 nan 0.000 0.446 75 G N 6.322 114.586 108.800 -0.894 0.000 2.448 75 G HA2 0.730 4.690 3.960 -0.000 0.000 0.324 75 G HA3 0.730 4.690 3.960 -0.000 0.000 0.324 75 G C -1.126 173.425 174.900 -0.580 0.000 1.203 75 G CA -0.603 43.512 45.100 -1.642 0.000 0.954 75 G HN 0.558 nan 8.290 nan 0.000 0.480 76 M N 2.798 122.197 119.600 -0.335 0.000 2.267 76 M HA 0.574 5.054 4.480 -0.000 0.000 0.289 76 M C -1.818 174.453 176.300 -0.048 0.000 1.043 76 M CA -0.846 54.312 55.300 -0.237 0.000 0.928 76 M CB 2.200 34.632 32.600 -0.281 0.000 1.613 76 M HN 0.464 nan 8.290 nan 0.000 0.450 77 V N 5.956 125.815 119.914 -0.092 0.000 2.483 77 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 77 V C -1.234 174.864 176.094 0.006 0.000 1.035 77 V CA -0.342 61.979 62.300 0.035 0.000 0.896 77 V CB 2.019 33.850 31.823 0.014 0.000 0.986 77 V HN 0.739 nan 8.190 nan 0.000 0.447 78 V N 5.928 125.936 119.914 0.157 0.000 2.459 78 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 78 V C -0.279 175.898 176.094 0.139 0.000 1.029 78 V CA -0.721 61.659 62.300 0.132 0.000 0.874 78 V CB 1.865 33.828 31.823 0.234 0.000 0.985 78 V HN 0.958 nan 8.190 nan 0.000 0.438 79 N N 3.248 121.970 118.700 0.036 0.000 2.501 79 N HA 0.735 5.475 4.740 -0.000 0.000 0.245 79 N C 0.093 175.609 175.510 0.010 0.000 0.974 79 N CA 0.313 53.355 53.050 -0.013 0.000 0.941 79 N CB 1.550 40.018 38.487 -0.033 0.000 1.122 79 N HN 1.119 nan 8.380 nan 0.000 0.507 80 G N 1.950 110.768 108.800 0.030 0.000 2.352 80 G HA2 0.068 4.028 3.960 -0.000 0.000 0.302 80 G HA3 0.068 4.028 3.960 -0.000 0.000 0.302 80 G C -3.182 171.813 174.900 0.157 0.000 1.370 80 G CA -1.036 44.100 45.100 0.060 0.000 0.918 80 G HN 0.174 nan 8.290 nan 0.000 0.610 81 P HA 0.124 nan 4.420 nan 0.000 0.264 81 P C 1.063 178.481 177.300 0.198 0.000 1.179 81 P CA -0.245 62.945 63.100 0.150 0.000 0.763 81 P CB 0.646 32.392 31.700 0.076 0.000 0.806 82 I N 7.084 127.776 120.570 0.203 0.000 2.226 82 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 82 I C -0.818 175.324 176.117 0.042 0.000 1.100 82 I CA 1.518 62.864 61.300 0.077 0.000 1.374 82 I CB -1.359 36.605 38.000 -0.059 0.000 1.057 82 I HN 0.437 nan 8.210 nan 0.000 0.413 83 P HA -0.175 nan 4.420 nan 0.000 0.215 83 P C 1.021 178.316 177.300 -0.009 0.000 1.157 83 P CA 1.807 64.911 63.100 0.007 0.000 0.868 83 P CB -0.150 31.552 31.700 0.003 0.000 0.788 84 D N -0.181 120.219 120.400 -0.001 0.000 2.178 84 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 84 D C 2.192 178.470 176.300 -0.036 0.000 0.974 84 D CA 1.408 55.395 54.000 -0.023 0.000 0.841 84 D CB -0.781 40.011 40.800 -0.013 0.000 0.953 84 D HN 0.116 nan 8.370 nan 0.000 0.478 85 A N 0.707 123.527 122.820 -0.001 0.000 1.902 85 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 85 A C 2.144 179.598 177.584 -0.217 0.000 1.181 85 A CA 1.246 53.261 52.037 -0.036 0.000 0.623 85 A CB -0.392 18.694 19.000 0.144 0.000 0.818 85 A HN 0.113 nan 8.150 nan 0.000 0.443 86 R N -0.714 119.720 120.500 -0.110 0.000 2.148 86 R HA -0.100 4.240 4.340 -0.000 0.000 0.227 86 R C 2.089 178.291 176.300 -0.163 0.000 1.103 86 R CA 1.324 57.334 56.100 -0.150 0.000 0.983 86 R CB -0.392 29.914 30.300 0.009 0.000 0.874 86 R HN 0.820 nan 8.270 nan 0.000 0.451 87 N N 0.523 119.153 118.700 -0.116 0.000 2.216 87 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 87 N C 1.720 177.165 175.510 -0.109 0.000 1.017 87 N CA 1.064 54.058 53.050 -0.093 0.000 0.861 87 N CB 0.025 38.467 38.487 -0.075 0.000 0.986 87 N HN 0.167 nan 8.380 nan 0.000 0.428 88 A N 0.387 123.125 122.820 -0.137 0.000 1.929 88 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 88 A C 2.319 179.794 177.584 -0.181 0.000 1.176 88 A CA 1.381 53.348 52.037 -0.117 0.000 0.628 88 A CB -0.962 17.977 19.000 -0.103 0.000 0.816 88 A HN 0.488 nan 8.150 nan 0.000 0.444 89 A N -0.286 122.307 122.820 -0.379 0.000 1.873 89 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 89 A C 2.109 179.568 177.584 -0.208 0.000 1.186 89 A CA 1.682 53.441 52.037 -0.464 0.000 0.616 89 A CB -0.696 17.670 19.000 -1.058 0.000 0.823 89 A HN 0.614 nan 8.150 nan 0.000 0.442 90 L N -0.234 120.893 121.223 -0.160 0.000 1.989 90 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 90 L C 2.421 179.258 176.870 -0.056 0.000 1.071 90 L CA 2.589 57.383 54.840 -0.077 0.000 0.749 90 L CB -0.739 41.285 42.059 -0.058 0.000 0.890 90 L HN 0.395 nan 8.230 nan 0.000 0.431 91 R N 0.135 120.602 120.500 -0.054 0.000 2.091 91 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 91 R C 2.145 178.426 176.300 -0.033 0.000 1.136 91 R CA 1.875 57.956 56.100 -0.030 0.000 0.959 91 R CB -1.109 29.184 30.300 -0.012 0.000 0.856 91 R HN 0.521 nan 8.270 nan 0.000 0.437 92 A N 0.447 123.246 122.820 -0.036 0.000 1.933 92 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 92 A C 2.028 179.586 177.584 -0.043 0.000 1.175 92 A CA 1.804 53.819 52.037 -0.036 0.000 0.628 92 A CB -0.402 18.622 19.000 0.041 0.000 0.814 92 A HN 0.409 nan 8.150 nan 0.000 0.444 93 K N -0.333 120.048 120.400 -0.031 0.000 2.025 93 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 93 K C 2.383 178.974 176.600 -0.014 0.000 1.049 93 K CA 1.086 57.362 56.287 -0.017 0.000 0.933 93 K CB -0.354 32.143 32.500 -0.005 0.000 0.714 93 K HN 0.420 nan 8.250 nan 0.000 0.438 94 A N 1.930 124.739 122.820 -0.017 0.000 1.883 94 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 94 A C 2.003 179.586 177.584 -0.003 0.000 1.186 94 A CA 1.619 53.648 52.037 -0.012 0.000 0.624 94 A CB -0.401 18.590 19.000 -0.016 0.000 0.822 94 A HN 0.202 nan 8.150 nan 0.000 0.444 95 E N -0.161 120.032 120.200 -0.011 0.000 2.085 95 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 95 E C 2.332 178.942 176.600 0.016 0.000 0.994 95 E CA 1.296 57.696 56.400 -0.001 0.000 0.801 95 E CB -0.568 29.106 29.700 -0.044 0.000 0.743 95 E HN 0.600 nan 8.360 nan 0.000 0.453 96 A N 1.319 124.124 122.820 -0.025 0.000 1.930 96 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 96 A C 2.387 180.000 177.584 0.048 0.000 1.175 96 A CA 1.807 53.825 52.037 -0.031 0.000 0.627 96 A CB -0.393 18.568 19.000 -0.065 0.000 0.815 96 A HN 0.264 nan 8.150 nan 0.000 0.443 97 A N -0.373 122.472 122.820 0.042 0.000 1.897 97 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 97 A C 2.044 179.681 177.584 0.088 0.000 1.181 97 A CA 1.603 53.673 52.037 0.055 0.000 0.620 97 A CB -0.497 18.515 19.000 0.021 0.000 0.821 97 A HN 0.641 nan 8.150 nan 0.000 0.443 98 E N -1.135 119.111 120.200 0.078 0.000 2.077 98 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 98 E C 1.795 178.468 176.600 0.122 0.000 0.989 98 E CA 1.349 57.803 56.400 0.090 0.000 0.800 98 E CB -0.290 29.442 29.700 0.054 0.000 0.746 98 E HN 0.546 nan 8.360 nan 0.000 0.452 99 F N 1.741 121.692 119.950 0.002 0.000 2.120 99 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 99 F C 2.497 178.275 175.800 -0.036 0.000 1.095 99 F CA 2.060 60.080 58.000 0.032 0.000 1.249 99 F CB -0.201 38.790 39.000 -0.015 0.000 0.995 99 F HN -0.028 nan 8.300 nan 0.000 0.480 100 R N -0.416 120.222 120.500 0.230 0.000 2.081 100 R HA -0.234 4.106 4.340 -0.000 0.000 0.235 100 R C 2.165 178.468 176.300 0.005 0.000 1.131 100 R CA 2.093 58.261 56.100 0.113 0.000 0.960 100 R CB -1.622 28.758 30.300 0.133 0.000 0.856 100 R HN 0.497 nan 8.270 nan 0.000 0.436 101 Y N 0.962 121.208 120.300 -0.090 0.000 2.145 101 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 101 Y C 1.573 177.335 175.900 -0.229 0.000 1.145 101 Y CA 2.114 60.139 58.100 -0.124 0.000 1.148 101 Y CB -0.037 38.360 38.460 -0.104 0.000 0.981 101 Y HN 0.050 nan 8.280 nan 0.000 0.507 102 K N -1.344 118.777 120.400 -0.466 0.000 2.062 102 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 102 K C 1.274 177.311 176.600 -0.938 0.000 1.051 102 K CA 1.665 57.458 56.287 -0.823 0.000 0.941 102 K CB -0.259 31.632 32.500 -1.015 0.000 0.719 102 K HN 0.336 nan 8.250 nan 0.000 0.440 103 Y N -0.542 119.465 120.300 -0.489 0.000 2.458 103 Y HA 0.253 4.803 4.550 -0.000 0.000 0.256 103 Y C 1.302 177.069 175.900 -0.221 0.000 1.159 103 Y CA 0.006 57.828 58.100 -0.463 0.000 1.261 103 Y CB 0.616 38.533 38.460 -0.905 0.000 1.119 103 Y HN 0.216 nan 8.280 nan 0.000 0.524 104 G N 0.270 109.001 108.800 -0.114 0.000 2.155 104 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 104 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 104 G C -0.201 174.816 174.900 0.195 0.000 0.983 104 G CA 0.750 45.866 45.100 0.027 0.000 0.676 104 G HN 0.574 nan 8.290 nan 0.000 0.528 105 Y N -1.914 118.457 120.300 0.118 0.000 2.625 105 Y HA 0.678 5.228 4.550 -0.000 0.000 0.338 105 Y C -0.592 175.477 175.900 0.281 0.000 1.123 105 Y CA -1.920 56.280 58.100 0.166 0.000 1.046 105 Y CB 0.635 39.183 38.460 0.147 0.000 1.299 105 Y HN -0.024 nan 8.280 nan 0.000 0.464 106 D N 3.004 123.599 120.400 0.324 0.000 2.458 106 D HA 0.064 4.704 4.640 -0.000 0.000 0.243 106 D C -0.174 176.156 176.300 0.051 0.000 1.146 106 D CA 0.381 54.483 54.000 0.171 0.000 0.877 106 D CB 1.011 41.891 40.800 0.133 0.000 1.176 106 D HN 0.815 nan 8.370 nan 0.000 0.461 107 M N 3.585 123.041 119.600 -0.239 0.000 2.269 107 M HA 0.134 4.614 4.480 -0.000 0.000 0.350 107 M C -2.347 173.674 176.300 -0.465 0.000 1.429 107 M CA -0.768 53.995 55.300 -0.895 0.000 1.063 107 M CB 0.651 32.642 32.600 -1.016 0.000 1.841 107 M HN 0.010 nan 8.290 nan 0.000 0.455 108 P HA 0.065 nan 4.420 nan 0.000 0.272 108 P C 0.126 177.233 177.300 -0.321 0.000 1.223 108 P CA -0.513 62.447 63.100 -0.233 0.000 0.784 108 P CB 0.752 32.358 31.700 -0.156 0.000 0.923 109 C N 2.307 121.470 119.300 -0.229 0.000 2.393 109 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 109 C C 2.300 177.036 174.990 -0.423 0.000 1.215 109 C CA 2.001 60.880 59.018 -0.232 0.000 1.743 109 C CB -1.620 26.109 27.740 -0.019 0.000 2.044 109 C HN 0.721 nan 8.230 nan 0.000 0.464 110 D N 0.454 120.469 120.400 -0.642 0.000 2.144 110 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 110 D C 2.111 178.077 176.300 -0.557 0.000 0.984 110 D CA 1.780 55.188 54.000 -0.987 0.000 0.834 110 D CB -0.856 39.206 40.800 -1.230 0.000 0.955 110 D HN 0.448 nan 8.370 nan 0.000 0.465 111 V N 1.034 120.672 119.914 -0.461 0.000 2.307 111 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 111 V C 2.662 178.457 176.094 -0.498 0.000 1.045 111 V CA 1.304 63.353 62.300 -0.419 0.000 1.024 111 V CB -0.690 30.890 31.823 -0.406 0.000 0.651 111 V HN 0.147 nan 8.190 nan 0.000 0.449 112 L N 1.081 121.961 121.223 -0.572 0.000 2.079 112 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 112 L C 2.403 178.816 176.870 -0.762 0.000 1.081 112 L CA 2.374 56.835 54.840 -0.633 0.000 0.752 112 L CB -1.033 40.611 42.059 -0.691 0.000 0.896 112 L HN 0.219 nan 8.230 nan 0.000 0.433 113 A N -0.286 122.055 122.820 -0.798 0.000 1.858 113 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 113 A C 2.467 179.624 177.584 -0.712 0.000 1.190 113 A CA 2.055 53.700 52.037 -0.653 0.000 0.617 113 A CB -0.746 18.127 19.000 -0.212 0.000 0.827 113 A HN 0.530 nan 8.150 nan 0.000 0.443 114 K N -0.675 119.150 120.400 -0.957 0.000 2.044 114 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 114 K C 2.281 178.562 176.600 -0.532 0.000 1.049 114 K CA 1.954 57.620 56.287 -1.036 0.000 0.927 114 K CB -0.177 31.921 32.500 -0.671 0.000 0.713 114 K HN 0.280 nan 8.250 nan 0.000 0.443 115 R N 0.514 120.768 120.500 -0.410 0.000 2.083 115 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 115 R C 2.149 178.308 176.300 -0.236 0.000 1.137 115 R CA 1.898 57.837 56.100 -0.269 0.000 0.951 115 R CB -0.370 29.791 30.300 -0.230 0.000 0.851 115 R HN 0.256 nan 8.270 nan 0.000 0.434 116 M N -0.101 119.343 119.600 -0.261 0.000 2.175 116 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 116 M C 2.218 178.442 176.300 -0.127 0.000 1.063 116 M CA 1.678 56.893 55.300 -0.142 0.000 1.119 116 M CB -1.215 31.359 32.600 -0.044 0.000 1.377 116 M HN 0.329 nan 8.290 nan 0.000 0.415 117 A N 0.749 123.459 122.820 -0.183 0.000 1.902 117 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 117 A C 2.037 179.539 177.584 -0.137 0.000 1.181 117 A CA 1.949 53.913 52.037 -0.122 0.000 0.623 117 A CB -1.087 17.813 19.000 -0.166 0.000 0.818 117 A HN 0.629 nan 8.150 nan 0.000 0.443 118 N N -0.525 118.068 118.700 -0.177 0.000 2.120 118 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 118 N C 1.454 176.833 175.510 -0.220 0.000 1.024 118 N CA 0.993 53.950 53.050 -0.156 0.000 0.852 118 N CB -0.171 38.234 38.487 -0.137 0.000 1.003 118 N HN 0.246 nan 8.380 nan 0.000 0.424 119 L N 0.985 122.058 121.223 -0.249 0.000 2.083 119 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 119 L C 2.274 178.654 176.870 -0.817 0.000 1.083 119 L CA 1.480 56.087 54.840 -0.388 0.000 0.752 119 L CB -0.891 41.043 42.059 -0.209 0.000 0.899 119 L HN 0.051 nan 8.230 nan 0.000 0.433 120 S N -1.336 114.062 115.700 -0.504 0.000 2.357 120 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 120 S C 1.836 176.215 174.600 -0.369 0.000 1.031 120 S CA 0.755 58.682 58.200 -0.455 0.000 0.982 120 S CB -0.204 62.926 63.200 -0.116 0.000 0.853 120 S HN 0.465 nan 8.310 nan 0.000 0.458 121 Q N 1.019 120.687 119.800 -0.221 0.000 2.133 121 Q HA -0.185 4.155 4.340 -0.000 0.000 0.208 121 Q C 1.994 177.894 176.000 -0.167 0.000 0.991 121 Q CA 1.559 57.288 55.803 -0.124 0.000 0.867 121 Q CB -0.509 28.186 28.738 -0.071 0.000 0.911 121 Q HN 0.544 nan 8.270 nan 0.000 0.417 122 I N 0.126 120.523 120.570 -0.289 0.000 2.179 122 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 122 I C 1.877 177.915 176.117 -0.131 0.000 1.088 122 I CA 1.208 62.375 61.300 -0.222 0.000 1.357 122 I CB -0.435 37.417 38.000 -0.246 0.000 1.051 122 I HN 0.175 nan 8.210 nan 0.000 0.409 123 Y N -0.251 120.004 120.300 -0.075 0.000 2.403 123 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 123 Y C 2.725 178.576 175.900 -0.082 0.000 1.143 123 Y CA 0.773 58.808 58.100 -0.109 0.000 1.257 123 Y CB -1.927 36.467 38.460 -0.110 0.000 0.984 123 Y HN 0.107 nan 8.280 nan 0.000 0.550 124 T N -0.680 113.888 114.554 0.024 0.000 2.951 124 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 124 T C 1.865 176.531 174.700 -0.056 0.000 1.073 124 T CA 1.424 63.516 62.100 -0.014 0.000 1.134 124 T CB 0.037 68.894 68.868 -0.020 0.000 0.884 124 T HN 0.438 nan 8.240 nan 0.000 0.479 125 Q N -0.383 119.393 119.800 -0.040 0.000 2.423 125 Q HA 0.186 4.526 4.340 -0.000 0.000 0.231 125 Q C 0.341 176.340 176.000 -0.002 0.000 0.894 125 Q CA 0.004 55.782 55.803 -0.042 0.000 0.938 125 Q CB 0.611 29.335 28.738 -0.022 0.000 1.079 125 Q HN 0.230 nan 8.270 nan 0.000 0.552 126 R N 0.075 120.595 120.500 0.033 0.000 2.254 126 R HA 0.357 4.697 4.340 -0.000 0.000 0.318 126 R C 0.368 176.712 176.300 0.074 0.000 1.031 126 R CA 0.304 56.459 56.100 0.092 0.000 0.905 126 R CB 1.312 31.707 30.300 0.159 0.000 1.050 126 R HN 0.176 nan 8.270 nan 0.000 0.456 127 A N 3.209 126.094 122.820 0.109 0.000 2.067 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 127 A C 1.615 179.269 177.584 0.117 0.000 1.158 127 A CA 1.012 53.103 52.037 0.089 0.000 0.661 127 A CB -0.454 18.595 19.000 0.082 0.000 0.801 127 A HN 0.905 nan 8.150 nan 0.000 0.452 128 Y N -2.875 117.433 120.300 0.013 0.000 2.523 128 Y HA 0.441 4.991 4.550 -0.000 0.000 0.279 128 Y C 0.560 176.453 175.900 -0.012 0.000 1.139 128 Y CA -0.393 57.707 58.100 -0.001 0.000 1.296 128 Y CB 0.077 38.536 38.460 -0.002 0.000 1.045 128 Y HN 0.053 nan 8.280 nan 0.000 0.538 129 M N 3.594 122.864 119.600 -0.549 0.000 2.180 129 M HA 0.302 4.782 4.480 -0.000 0.000 0.350 129 M C -0.205 175.946 176.300 -0.248 0.000 1.125 129 M CA -0.646 54.328 55.300 -0.544 0.000 1.031 129 M CB 1.460 33.749 32.600 -0.518 0.000 1.623 129 M HN 0.403 nan 8.290 nan 0.000 0.451 130 R N 3.425 123.772 120.500 -0.254 0.000 2.500 130 R HA 0.724 5.064 4.340 -0.000 0.000 0.275 130 R C -2.748 173.468 176.300 -0.141 0.000 1.051 130 R CA -1.304 54.715 56.100 -0.134 0.000 1.088 130 R CB -0.008 30.229 30.300 -0.105 0.000 1.063 130 R HN 0.247 nan 8.270 nan 0.000 0.511 131 P HA 0.114 nan 4.420 nan 0.000 0.274 131 P C -0.871 176.423 177.300 -0.011 0.000 1.256 131 P CA -0.466 62.678 63.100 0.072 0.000 0.795 131 P CB 0.559 32.302 31.700 0.072 0.000 1.038 132 L N 0.683 121.921 121.223 0.025 0.000 2.289 132 L HA 0.420 4.760 4.340 -0.000 0.000 0.285 132 L C 1.383 178.234 176.870 -0.030 0.000 1.049 132 L CA -0.462 54.365 54.840 -0.022 0.000 0.804 132 L CB 0.931 42.988 42.059 -0.004 0.000 1.195 132 L HN 0.495 nan 8.230 nan 0.000 0.428 133 G N 3.633 112.417 108.800 -0.026 0.000 3.284 133 G HA2 0.379 4.339 3.960 -0.000 0.000 0.251 133 G HA3 0.379 4.339 3.960 -0.000 0.000 0.251 133 G C -0.112 174.765 174.900 -0.038 0.000 0.913 133 G CA 0.002 45.084 45.100 -0.030 0.000 1.947 133 G HN 0.397 nan 8.290 nan 0.000 0.635 134 V N -1.869 118.004 119.914 -0.069 0.000 3.114 134 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 134 V C -0.656 175.385 176.094 -0.090 0.000 1.168 134 V CA -1.571 60.697 62.300 -0.053 0.000 1.015 134 V CB 2.289 34.100 31.823 -0.019 0.000 1.050 134 V HN 0.094 nan 8.190 nan 0.000 0.433 135 I N 2.832 123.365 120.570 -0.061 0.000 2.436 135 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 135 I C -0.970 175.106 176.117 -0.068 0.000 1.010 135 I CA -0.468 60.801 61.300 -0.052 0.000 1.098 135 I CB 1.916 39.903 38.000 -0.022 0.000 1.266 135 I HN 0.504 nan 8.210 nan 0.000 0.434 136 L N 5.794 126.963 121.223 -0.089 0.000 2.296 136 L HA 0.487 4.827 4.340 -0.000 0.000 0.286 136 L C -0.153 176.512 176.870 -0.342 0.000 1.023 136 L CA -0.408 54.258 54.840 -0.290 0.000 0.812 136 L CB 1.585 43.436 42.059 -0.347 0.000 1.223 136 L HN 0.514 nan 8.230 nan 0.000 0.421 137 T N 3.007 117.311 114.554 -0.416 0.000 2.788 137 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 137 T C -0.449 174.037 174.700 -0.356 0.000 1.009 137 T CA -0.275 61.677 62.100 -0.246 0.000 0.949 137 T CB 0.202 68.988 68.868 -0.137 0.000 0.946 137 T HN 0.097 nan 8.240 nan 0.000 0.453 138 F N 2.797 122.784 119.950 0.061 0.000 2.404 138 F HA 0.649 5.176 4.527 -0.000 0.000 0.339 138 F C 0.507 176.335 175.800 0.047 0.000 1.105 138 F CA -0.917 57.094 58.000 0.018 0.000 1.087 138 F CB 1.381 40.395 39.000 0.022 0.000 1.143 138 F HN 0.327 nan 8.300 nan 0.000 0.491 139 V N -0.071 119.922 119.914 0.132 0.000 3.007 139 V HA 0.977 5.097 4.120 -0.000 0.000 0.311 139 V C -0.650 175.482 176.094 0.063 0.000 1.120 139 V CA -0.631 61.734 62.300 0.108 0.000 0.980 139 V CB 1.436 33.310 31.823 0.085 0.000 1.033 139 V HN 1.003 nan 8.190 nan 0.000 0.429 140 S N 1.302 117.066 115.700 0.108 0.000 2.655 140 S HA 0.593 5.063 4.470 -0.000 0.000 0.263 140 S C -1.444 173.217 174.600 0.103 0.000 1.091 140 S CA -0.182 58.078 58.200 0.101 0.000 0.865 140 S CB 1.301 64.538 63.200 0.061 0.000 1.146 140 S HN 1.773 nan 8.310 nan 0.000 0.482 141 V N 1.977 121.946 119.914 0.092 0.000 2.266 141 V HA 0.405 4.525 4.120 -0.000 0.000 0.266 141 V C -0.179 175.958 176.094 0.071 0.000 1.036 141 V CA -0.371 61.978 62.300 0.082 0.000 0.828 141 V CB -0.054 31.817 31.823 0.080 0.000 1.081 141 V HN 0.934 nan 8.190 nan 0.000 0.449 142 D N 2.559 123.000 120.400 0.068 0.000 2.525 142 D HA -0.054 4.586 4.640 -0.000 0.000 0.235 142 D C 1.453 177.780 176.300 0.046 0.000 1.137 142 D CA 0.252 54.282 54.000 0.050 0.000 0.868 142 D CB 0.909 41.736 40.800 0.044 0.000 1.180 142 D HN 0.776 nan 8.370 nan 0.000 0.465 143 E N 3.944 124.168 120.200 0.040 0.000 2.482 143 E HA -0.103 4.247 4.350 -0.000 0.000 0.200 143 E C 1.506 178.116 176.600 0.017 0.000 1.147 143 E CA 0.001 56.420 56.400 0.032 0.000 0.912 143 E CB -0.439 29.281 29.700 0.032 0.000 0.938 143 E HN 0.605 nan 8.360 nan 0.000 0.519 144 L N 0.572 121.815 121.223 0.033 0.000 2.612 144 L HA -0.376 3.964 4.340 -0.000 0.000 0.217 144 L C 1.387 178.295 176.870 0.063 0.000 1.117 144 L CA 1.415 56.287 54.840 0.054 0.000 0.802 144 L CB -1.873 40.235 42.059 0.083 0.000 0.887 144 L HN 0.659 nan 8.230 nan 0.000 0.445 145 G N -1.637 107.198 108.800 0.059 0.000 2.681 145 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 145 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 145 G C -2.571 172.374 174.900 0.076 0.000 1.353 145 G CA -0.603 44.533 45.100 0.059 0.000 0.872 145 G HN 0.100 nan 8.290 nan 0.000 0.557 146 P HA 0.335 nan 4.420 nan 0.000 0.261 146 P C -0.338 177.021 177.300 0.099 0.000 1.173 146 P CA 0.733 63.878 63.100 0.076 0.000 0.760 146 P CB 0.703 32.435 31.700 0.053 0.000 0.783 147 S N 2.941 118.722 115.700 0.135 0.000 2.538 147 S HA 0.627 5.097 4.470 -0.000 0.000 0.288 147 S C -0.446 174.274 174.600 0.201 0.000 1.108 147 S CA -0.532 57.796 58.200 0.213 0.000 0.971 147 S CB 0.948 64.375 63.200 0.378 0.000 1.041 147 S HN 0.237 nan 8.310 nan 0.000 0.483 148 I N 3.077 123.695 120.570 0.081 0.000 2.468 148 I HA 0.435 4.605 4.170 -0.000 0.000 0.285 148 I C -1.673 174.404 176.117 -0.067 0.000 1.039 148 I CA -0.542 60.809 61.300 0.085 0.000 1.074 148 I CB 1.354 39.384 38.000 0.049 0.000 1.228 148 I HN 0.586 nan 8.210 nan 0.000 0.436 149 Y N 4.948 125.418 120.300 0.283 0.000 2.406 149 Y HA 0.505 5.055 4.550 -0.000 0.000 0.340 149 Y C -0.261 175.889 175.900 0.417 0.000 0.975 149 Y CA -0.763 57.555 58.100 0.364 0.000 1.056 149 Y CB 2.399 41.049 38.460 0.316 0.000 1.210 149 Y HN 0.406 nan 8.280 nan 0.000 0.448 150 K N 1.708 122.441 120.400 0.556 0.000 2.371 150 K HA 0.741 5.061 4.320 -0.000 0.000 0.251 150 K C -1.074 175.796 176.600 0.450 0.000 0.934 150 K CA -0.583 55.946 56.287 0.404 0.000 0.798 150 K CB 1.637 34.273 32.500 0.227 0.000 1.204 150 K HN 0.732 nan 8.250 nan 0.000 0.427 151 T N -0.203 114.554 114.554 0.338 0.000 2.893 151 T HA 0.543 4.893 4.350 -0.000 0.000 0.291 151 T C -0.827 173.992 174.700 0.199 0.000 1.028 151 T CA -0.845 61.445 62.100 0.316 0.000 0.995 151 T CB 1.494 70.528 68.868 0.276 0.000 1.051 151 T HN 0.649 nan 8.240 nan 0.000 0.470 152 D N 0.715 121.234 120.400 0.199 0.000 2.553 152 D HA 0.520 5.160 4.640 -0.000 0.000 0.249 152 D C -2.356 173.869 176.300 -0.126 0.000 1.062 152 D CA -2.365 51.627 54.000 -0.013 0.000 1.085 152 D CB 0.376 41.231 40.800 0.092 0.000 1.350 152 D HN 0.226 nan 8.370 nan 0.000 0.575 153 P HA 0.072 nan 4.420 nan 0.000 0.231 153 P C 0.613 177.892 177.300 -0.035 0.000 1.158 153 P CA 1.096 64.038 63.100 -0.264 0.000 0.763 153 P CB 0.071 31.512 31.700 -0.433 0.000 0.805 154 A N -0.890 121.995 122.820 0.109 0.000 2.238 154 A HA 0.455 4.775 4.320 -0.000 0.000 0.210 154 A C 1.700 179.390 177.584 0.176 0.000 1.179 154 A CA 0.738 52.916 52.037 0.236 0.000 0.827 154 A CB -0.976 18.260 19.000 0.393 0.000 0.856 154 A HN 0.228 nan 8.150 nan 0.000 0.488 155 G N -2.098 106.791 108.800 0.148 0.000 2.141 155 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 155 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 155 G C 0.011 175.042 174.900 0.218 0.000 0.982 155 G CA 0.354 45.521 45.100 0.111 0.000 0.662 155 G HN 0.966 nan 8.290 nan 0.000 0.527 156 Y N 0.908 121.312 120.300 0.175 0.000 2.307 156 Y HA 0.663 5.213 4.550 -0.000 0.000 0.324 156 Y C 0.007 176.098 175.900 0.318 0.000 1.238 156 Y CA -0.900 57.331 58.100 0.220 0.000 1.280 156 Y CB 0.813 39.387 38.460 0.190 0.000 1.248 156 Y HN 0.860 nan 8.280 nan 0.000 0.508 157 Y N 3.501 123.415 120.300 -0.643 0.000 2.624 157 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 157 Y C -2.288 173.302 175.900 -0.516 0.000 1.155 157 Y CA -1.485 56.423 58.100 -0.319 0.000 1.046 157 Y CB 0.759 39.198 38.460 -0.035 0.000 1.316 157 Y HN 0.757 nan 8.280 nan 0.000 0.457 158 V N 1.102 120.747 119.914 -0.449 0.000 3.278 158 V HA 0.834 4.954 4.120 -0.000 0.000 0.288 158 V C -0.530 175.316 176.094 -0.413 0.000 1.514 158 V CA -0.166 61.776 62.300 -0.596 0.000 1.051 158 V CB 2.042 33.512 31.823 -0.588 0.000 1.163 158 V HN 1.550 nan 8.190 nan 0.000 0.458 159 G N 1.490 109.931 108.800 -0.599 0.000 2.425 159 G HA2 0.648 4.608 3.960 -0.000 0.000 0.302 159 G HA3 0.648 4.608 3.960 -0.000 0.000 0.302 159 G C -1.784 172.699 174.900 -0.696 0.000 1.159 159 G CA -0.187 44.336 45.100 -0.961 0.000 0.865 159 G HN 0.639 nan 8.290 nan 0.000 0.515 160 Y N -0.849 119.234 120.300 -0.361 0.000 2.576 160 Y HA 0.382 4.932 4.550 -0.000 0.000 0.346 160 Y C 1.280 177.098 175.900 -0.136 0.000 1.018 160 Y CA -0.993 57.005 58.100 -0.171 0.000 1.050 160 Y CB 2.668 41.070 38.460 -0.097 0.000 1.280 160 Y HN 0.502 nan 8.280 nan 0.000 0.474 161 K N 1.266 121.719 120.400 0.087 0.000 2.186 161 K HA 0.446 4.766 4.320 -0.000 0.000 0.202 161 K C 0.019 176.643 176.600 0.040 0.000 1.052 161 K CA 1.025 57.333 56.287 0.035 0.000 0.965 161 K CB 0.328 32.847 32.500 0.030 0.000 0.746 161 K HN 0.605 nan 8.250 nan 0.000 0.457 162 A N 0.043 122.911 122.820 0.080 0.000 2.586 162 A HA 0.569 4.889 4.320 -0.000 0.000 0.291 162 A C -1.081 176.508 177.584 0.008 0.000 1.062 162 A CA -0.559 51.495 52.037 0.029 0.000 0.666 162 A CB 1.851 20.858 19.000 0.010 0.000 1.281 162 A HN -0.063 nan 8.150 nan 0.000 0.421 163 T N -1.305 113.195 114.554 -0.090 0.000 2.749 163 T HA 0.806 5.156 4.350 -0.000 0.000 0.310 163 T C -1.455 173.155 174.700 -0.149 0.000 1.496 163 T CA 0.473 62.442 62.100 -0.219 0.000 1.006 163 T CB 1.389 69.837 68.868 -0.699 0.000 1.457 163 T HN 2.467 nan 8.240 nan 0.000 0.497 164 A N 1.138 123.873 122.820 -0.142 0.000 2.556 164 A HA 0.896 5.216 4.320 -0.000 0.000 0.294 164 A C -0.950 176.587 177.584 -0.078 0.000 1.091 164 A CA -0.614 51.376 52.037 -0.078 0.000 0.704 164 A CB 2.039 21.023 19.000 -0.026 0.000 1.300 164 A HN 0.841 nan 8.150 nan 0.000 0.406 165 T N -0.148 114.375 114.554 -0.051 0.000 3.041 165 T HA 0.771 5.121 4.350 -0.000 0.000 0.321 165 T C -0.106 174.581 174.700 -0.021 0.000 1.184 165 T CA 0.200 62.281 62.100 -0.032 0.000 1.050 165 T CB 1.549 70.391 68.868 -0.044 0.000 1.159 165 T HN 2.480 nan 8.240 nan 0.000 0.469 166 G N 3.195 111.994 108.800 -0.002 0.000 2.346 166 G HA2 0.202 4.162 3.960 -0.000 0.000 0.294 166 G HA3 0.202 4.162 3.960 -0.000 0.000 0.294 166 G C -2.709 172.197 174.900 0.009 0.000 1.294 166 G CA -0.663 44.434 45.100 -0.006 0.000 0.962 166 G HN 0.461 nan 8.290 nan 0.000 0.508 167 P HA -0.011 nan 4.420 nan 0.000 0.216 167 P C 1.063 178.372 177.300 0.015 0.000 1.153 167 P CA 1.646 64.754 63.100 0.013 0.000 0.858 167 P CB 0.051 31.755 31.700 0.007 0.000 0.789 168 K N -0.296 120.113 120.400 0.015 0.000 2.811 168 K HA 0.079 4.399 4.320 -0.000 0.000 0.217 168 K C 1.599 178.211 176.600 0.020 0.000 1.115 168 K CA -0.202 56.096 56.287 0.018 0.000 1.179 168 K CB 0.025 32.538 32.500 0.022 0.000 0.994 168 K HN 0.088 nan 8.250 nan 0.000 0.464 169 Q N 1.621 121.431 119.800 0.017 0.000 2.045 169 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 169 Q C 1.872 177.883 176.000 0.020 0.000 0.991 169 Q CA 1.978 57.790 55.803 0.015 0.000 0.851 169 Q CB 0.151 28.899 28.738 0.016 0.000 0.911 169 Q HN 0.328 nan 8.270 nan 0.000 0.418 170 Q N 0.644 120.457 119.800 0.021 0.000 2.112 170 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 170 Q C 1.725 177.742 176.000 0.028 0.000 0.987 170 Q CA 2.423 58.241 55.803 0.024 0.000 0.858 170 Q CB -0.163 28.587 28.738 0.020 0.000 0.905 170 Q HN 0.461 nan 8.270 nan 0.000 0.420 171 E N -0.425 119.791 120.200 0.026 0.000 2.051 171 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 171 E C 1.860 178.484 176.600 0.040 0.000 0.991 171 E CA 1.383 57.800 56.400 0.030 0.000 0.799 171 E CB -0.236 29.478 29.700 0.024 0.000 0.748 171 E HN 0.355 nan 8.360 nan 0.000 0.449 172 I N 1.031 121.626 120.570 0.041 0.000 2.163 172 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 172 I C 2.074 178.224 176.117 0.055 0.000 1.085 172 I CA 1.508 62.838 61.300 0.051 0.000 1.347 172 I CB -1.752 36.271 38.000 0.039 0.000 1.044 172 I HN 0.132 nan 8.210 nan 0.000 0.408 173 T N 1.252 115.831 114.554 0.043 0.000 2.652 173 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 173 T C 1.936 176.674 174.700 0.064 0.000 1.039 173 T CA 2.601 64.730 62.100 0.048 0.000 1.153 173 T CB -0.623 68.269 68.868 0.041 0.000 0.863 173 T HN 0.582 nan 8.240 nan 0.000 0.428 174 T N 1.470 116.059 114.554 0.058 0.000 2.788 174 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 174 T C 1.901 176.651 174.700 0.083 0.000 1.044 174 T CA 1.242 63.379 62.100 0.062 0.000 1.139 174 T CB -0.504 68.392 68.868 0.047 0.000 0.867 174 T HN 0.300 nan 8.240 nan 0.000 0.454 175 N N 1.812 120.566 118.700 0.090 0.000 2.043 175 N HA -0.078 4.662 4.740 -0.000 0.000 0.193 175 N C 1.951 177.571 175.510 0.183 0.000 1.037 175 N CA 1.538 54.666 53.050 0.130 0.000 0.851 175 N CB -0.446 38.116 38.487 0.126 0.000 1.027 175 N HN 0.459 nan 8.380 nan 0.000 0.422 176 L N 1.059 122.369 121.223 0.146 0.000 2.046 176 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 176 L C 2.465 179.433 176.870 0.162 0.000 1.077 176 L CA 1.190 56.112 54.840 0.137 0.000 0.747 176 L CB -0.504 41.605 42.059 0.084 0.000 0.896 176 L HN 0.227 nan 8.230 nan 0.000 0.432 177 E N 0.308 120.582 120.200 0.124 0.000 2.070 177 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 177 E C 1.926 178.597 176.600 0.119 0.000 1.004 177 E CA 1.753 58.218 56.400 0.108 0.000 0.805 177 E CB -0.281 29.467 29.700 0.081 0.000 0.744 177 E HN 0.573 nan 8.360 nan 0.000 0.451 178 N N -0.109 118.668 118.700 0.127 0.000 2.069 178 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 178 N C 1.264 176.861 175.510 0.144 0.000 1.031 178 N CA 0.334 53.454 53.050 0.117 0.000 0.852 178 N CB -0.204 38.350 38.487 0.112 0.000 1.018 178 N HN 0.201 nan 8.380 nan 0.000 0.423 187 E N 2.271 122.090 120.200 -0.636 0.000 2.070 187 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 187 E C 1.999 178.520 176.600 -0.131 0.000 1.004 187 E CA 2.483 58.553 56.400 -0.551 0.000 0.805 187 E CB -0.110 29.171 29.700 -0.699 0.000 0.744 187 E HN -0.080 nan 8.360 nan 0.000 0.451 188 K N 0.142 120.484 120.400 -0.096 0.000 2.148 188 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 188 K C 2.123 178.779 176.600 0.094 0.000 1.050 188 K CA 0.606 56.899 56.287 0.009 0.000 0.942 188 K CB -0.455 32.048 32.500 0.005 0.000 0.724 188 K HN 0.088 nan 8.250 nan 0.000 0.446 189 V N 0.930 120.901 119.914 0.094 0.000 2.358 189 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 189 V C 2.450 178.652 176.094 0.180 0.000 1.047 189 V CA 1.236 63.603 62.300 0.111 0.000 1.035 189 V CB -0.445 31.429 31.823 0.085 0.000 0.658 189 V HN -0.057 nan 8.190 nan 0.000 0.452 190 V N 0.026 120.057 119.914 0.194 0.000 2.392 190 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 190 V C 2.413 178.602 176.094 0.159 0.000 1.059 190 V CA 2.147 64.561 62.300 0.190 0.000 1.051 190 V CB -0.682 31.291 31.823 0.251 0.000 0.658 190 V HN 0.623 nan 8.190 nan 0.000 0.455 191 E N -0.611 119.675 120.200 0.143 0.000 2.072 191 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 191 E C 2.030 178.730 176.600 0.167 0.000 0.985 191 E CA 1.494 57.968 56.400 0.123 0.000 0.801 191 E CB -0.255 29.497 29.700 0.087 0.000 0.750 191 E HN 0.623 nan 8.360 nan 0.000 0.452 192 F N 1.774 121.762 119.950 0.063 0.000 2.095 192 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 192 F C 2.137 177.997 175.800 0.100 0.000 1.104 192 F CA 1.499 59.553 58.000 0.090 0.000 1.232 192 F CB -0.536 38.468 39.000 0.006 0.000 0.987 192 F HN -0.042 nan 8.300 nan 0.000 0.475 193 A N 1.220 124.281 122.820 0.401 0.000 1.859 193 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 193 A C 2.364 180.010 177.584 0.105 0.000 1.198 193 A CA 2.376 54.561 52.037 0.247 0.000 0.629 193 A CB -1.400 17.707 19.000 0.177 0.000 0.830 193 A HN 0.521 nan 8.150 nan 0.000 0.446 194 I N -0.751 119.871 120.570 0.086 0.000 2.286 194 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 194 I C 2.616 178.783 176.117 0.083 0.000 1.115 194 I CA 1.683 63.021 61.300 0.065 0.000 1.392 194 I CB -0.846 37.191 38.000 0.062 0.000 1.065 194 I HN 0.288 nan 8.210 nan 0.000 0.418 195 T N -0.444 114.129 114.554 0.031 0.000 2.622 195 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 195 T C 1.840 176.470 174.700 -0.116 0.000 1.047 195 T CA 1.452 63.523 62.100 -0.048 0.000 1.159 195 T CB -0.468 68.336 68.868 -0.107 0.000 0.863 195 T HN 0.409 nan 8.240 nan 0.000 0.422 196 H N -0.037 118.874 119.070 -0.265 0.000 2.489 196 H HA 0.005 4.561 4.556 -0.000 0.000 0.293 196 H C 2.292 177.582 175.328 -0.065 0.000 1.066 196 H CA 1.402 57.316 56.048 -0.223 0.000 1.305 196 H CB -0.171 29.368 29.762 -0.372 0.000 1.386 196 H HN 0.279 nan 8.280 nan 0.000 0.551 197 M N 0.845 120.508 119.600 0.104 0.000 2.086 197 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 197 M C 2.030 178.451 176.300 0.201 0.000 1.067 197 M CA 1.447 56.840 55.300 0.155 0.000 1.116 197 M CB -0.298 32.396 32.600 0.155 0.000 1.348 197 M HN 0.099 nan 8.290 nan 0.000 0.407 198 I N 0.203 120.889 120.570 0.193 0.000 2.113 198 I HA -0.318 3.852 4.170 -0.000 0.000 0.238 198 I C 1.880 177.974 176.117 -0.038 0.000 1.070 198 I CA 1.519 62.853 61.300 0.057 0.000 1.332 198 I CB -0.966 37.041 38.000 0.013 0.000 1.044 198 I HN 0.286 nan 8.210 nan 0.000 0.402 199 D N 1.341 121.696 120.400 -0.075 0.000 2.126 199 D HA -0.230 4.410 4.640 -0.000 0.000 0.190 199 D C 2.198 178.466 176.300 -0.054 0.000 1.001 199 D CA 1.906 55.845 54.000 -0.103 0.000 0.841 199 D CB -0.426 40.255 40.800 -0.198 0.000 0.949 199 D HN 0.398 nan 8.370 nan 0.000 0.446 200 A N 0.394 123.203 122.820 -0.018 0.000 1.902 200 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 200 A C 2.299 179.889 177.584 0.011 0.000 1.181 200 A CA 0.951 52.996 52.037 0.012 0.000 0.623 200 A CB -0.656 18.371 19.000 0.046 0.000 0.818 200 A HN 0.241 nan 8.150 nan 0.000 0.443 201 L N -0.935 120.302 121.223 0.022 0.000 2.558 201 L HA 0.149 4.489 4.340 -0.000 0.000 0.225 201 L C 1.572 178.416 176.870 -0.043 0.000 1.128 201 L CA 0.422 55.270 54.840 0.012 0.000 0.868 201 L CB -0.516 41.584 42.059 0.068 0.000 1.006 201 L HN 0.588 nan 8.230 nan 0.000 0.454 202 G N 1.436 110.198 108.800 -0.063 0.000 2.305 202 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.287 202 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.287 202 G C 0.100 174.913 174.900 -0.146 0.000 1.036 202 G CA 0.693 45.738 45.100 -0.090 0.000 0.887 202 G HN 0.347 nan 8.290 nan 0.000 0.505 203 T N -0.986 113.423 114.554 -0.242 0.000 2.906 203 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 203 T C -0.506 173.827 174.700 -0.611 0.000 1.075 203 T CA -0.668 61.195 62.100 -0.395 0.000 1.005 203 T CB 2.400 70.992 68.868 -0.460 0.000 1.136 203 T HN 0.231 nan 8.240 nan 0.000 0.498 204 E N 0.465 120.351 120.200 -0.524 0.000 2.248 204 E HA 0.676 5.026 4.350 -0.000 0.000 0.272 204 E C -1.500 174.755 176.600 -0.575 0.000 1.008 204 E CA -0.465 55.679 56.400 -0.426 0.000 0.856 204 E CB 0.675 30.258 29.700 -0.194 0.000 1.120 204 E HN 0.445 nan 8.360 nan 0.000 0.397 205 F N 0.993 120.937 119.950 -0.009 0.000 2.551 205 F HA 0.401 4.928 4.527 -0.000 0.000 0.316 205 F C 0.494 176.294 175.800 -0.000 0.000 1.089 205 F CA -0.900 57.098 58.000 -0.004 0.000 0.915 205 F CB 1.920 40.920 39.000 -0.001 0.000 1.186 205 F HN 0.459 nan 8.300 nan 0.000 0.456 206 S N 1.194 117.023 115.700 0.215 0.000 2.745 206 S HA 0.327 4.797 4.470 -0.000 0.000 0.292 206 S C 0.854 175.519 174.600 0.108 0.000 1.127 206 S CA -0.685 57.587 58.200 0.118 0.000 1.007 206 S CB 1.375 64.623 63.200 0.079 0.000 1.165 206 S HN 0.802 nan 8.310 nan 0.000 0.544 207 K N 0.178 120.619 120.400 0.067 0.000 2.362 207 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 207 K C 0.207 176.827 176.600 0.034 0.000 1.046 207 K CA 0.995 57.310 56.287 0.047 0.000 0.952 207 K CB -0.510 32.013 32.500 0.038 0.000 0.753 207 K HN 0.446 nan 8.250 nan 0.000 0.466 208 N N 0.992 119.717 118.700 0.043 0.000 2.214 208 N HA 0.017 4.757 4.740 -0.000 0.000 0.214 208 N C -0.221 175.312 175.510 0.038 0.000 1.132 208 N CA 0.187 53.256 53.050 0.032 0.000 0.856 208 N CB 0.838 39.344 38.487 0.031 0.000 1.020 208 N HN 0.228 nan 8.380 nan 0.000 0.509 209 D N -0.007 120.427 120.400 0.056 0.000 2.389 209 D HA 0.207 4.847 4.640 -0.000 0.000 0.206 209 D C 0.625 176.883 176.300 -0.070 0.000 1.055 209 D CA 0.249 54.297 54.000 0.080 0.000 0.856 209 D CB 1.304 42.275 40.800 0.285 0.000 0.957 209 D HN 0.180 nan 8.370 nan 0.000 0.509 210 L N -0.085 121.066 121.223 -0.121 0.000 2.271 210 L HA 0.550 4.890 4.340 -0.000 0.000 0.265 210 L C -0.257 176.550 176.870 -0.105 0.000 1.013 210 L CA -0.832 53.882 54.840 -0.209 0.000 0.820 210 L CB 2.249 44.143 42.059 -0.274 0.000 1.352 210 L HN -0.255 nan 8.230 nan 0.000 0.443 211 E N 0.229 120.366 120.200 -0.106 0.000 2.311 211 E HA 0.529 4.879 4.350 -0.000 0.000 0.281 211 E C -2.074 174.488 176.600 -0.062 0.000 0.905 211 E CA -0.419 55.944 56.400 -0.060 0.000 0.778 211 E CB 2.424 32.101 29.700 -0.039 0.000 1.240 211 E HN 0.260 nan 8.360 nan 0.000 0.410 212 V N 2.525 122.406 119.914 -0.054 0.000 2.735 212 V HA 0.849 4.969 4.120 -0.000 0.000 0.310 212 V C 0.182 176.201 176.094 -0.125 0.000 1.061 212 V CA -0.432 61.830 62.300 -0.063 0.000 0.913 212 V CB 2.003 33.808 31.823 -0.031 0.000 1.005 212 V HN 0.721 nan 8.190 nan 0.000 0.428 213 G N 2.220 110.929 108.800 -0.153 0.000 2.566 213 G HA2 0.692 4.652 3.960 -0.000 0.000 0.311 213 G HA3 0.692 4.652 3.960 -0.000 0.000 0.311 213 G C -1.549 173.055 174.900 -0.492 0.000 1.322 213 G CA -0.525 44.369 45.100 -0.343 0.000 0.969 213 G HN 0.570 nan 8.290 nan 0.000 0.490 214 V N 0.488 119.737 119.914 -1.108 0.000 2.735 214 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 214 V C 0.072 175.543 176.094 -1.039 0.000 1.061 214 V CA -0.867 60.803 62.300 -1.049 0.000 0.913 214 V CB 1.786 32.693 31.823 -1.526 0.000 1.005 214 V HN 1.196 nan 8.190 nan 0.000 0.428 215 A N 2.611 125.214 122.820 -0.362 0.000 2.330 215 A HA 0.923 5.243 4.320 -0.000 0.000 0.313 215 A C -0.081 177.478 177.584 -0.041 0.000 1.124 215 A CA -0.186 51.828 52.037 -0.039 0.000 0.774 215 A CB 1.537 20.674 19.000 0.228 0.000 1.198 215 A HN 1.036 nan 8.150 nan 0.000 0.465 216 T N -0.900 113.670 114.554 0.028 0.000 2.831 216 T HA 0.639 4.989 4.350 -0.000 0.000 0.287 216 T C -0.137 174.623 174.700 0.100 0.000 1.070 216 T CA -0.928 61.219 62.100 0.077 0.000 1.010 216 T CB 0.768 69.706 68.868 0.116 0.000 1.264 216 T HN 0.557 nan 8.240 nan 0.000 0.532 217 K N 1.786 122.244 120.400 0.096 0.000 2.437 217 K HA 0.174 4.494 4.320 -0.000 0.000 0.277 217 K C -0.097 176.556 176.600 0.088 0.000 1.073 217 K CA 0.877 57.215 56.287 0.085 0.000 1.105 217 K CB -1.232 31.314 32.500 0.076 0.000 0.881 217 K HN 0.709 nan 8.250 nan 0.000 0.475 221 F N 5.521 125.536 119.950 0.107 0.000 2.547 221 F HA 0.724 5.251 4.527 -0.000 0.000 0.316 221 F C -1.710 174.131 175.800 0.069 0.000 1.121 221 F CA -0.535 57.455 58.000 -0.017 0.000 0.911 221 F CB 1.010 39.988 39.000 -0.036 0.000 1.179 221 F HN 0.438 nan 8.300 nan 0.000 0.443 222 F N 1.806 121.127 119.950 -1.048 0.000 2.645 222 F HA 0.775 5.302 4.527 -0.000 0.000 0.310 222 F C -0.922 174.358 175.800 -0.866 0.000 1.102 222 F CA -0.973 56.582 58.000 -0.741 0.000 0.952 222 F CB 1.275 40.022 39.000 -0.421 0.000 1.326 222 F HN 0.540 nan 8.300 nan 0.000 0.456 223 T N 0.420 114.778 114.554 -0.327 0.000 2.895 223 T HA 0.726 5.076 4.350 -0.000 0.000 0.283 223 T C -0.481 174.187 174.700 -0.053 0.000 1.014 223 T CA -0.806 61.141 62.100 -0.256 0.000 1.037 223 T CB 1.345 70.144 68.868 -0.115 0.000 1.006 223 T HN 0.777 nan 8.240 nan 0.000 0.468 224 L N 2.504 123.699 121.223 -0.047 0.000 2.421 224 L HA 0.517 4.857 4.340 -0.000 0.000 0.263 224 L C 1.126 178.016 176.870 0.034 0.000 1.122 224 L CA -1.008 53.863 54.840 0.052 0.000 0.804 224 L CB 1.170 43.283 42.059 0.090 0.000 1.150 224 L HN 0.971 nan 8.230 nan 0.000 0.457 225 S N 0.225 115.957 115.700 0.053 0.000 2.713 225 S HA 0.464 4.934 4.470 -0.000 0.000 0.283 225 S C 0.951 175.572 174.600 0.034 0.000 1.161 225 S CA -0.224 57.996 58.200 0.033 0.000 0.999 225 S CB 1.653 64.872 63.200 0.032 0.000 1.039 225 S HN 0.693 nan 8.310 nan 0.000 0.548 226 A N 0.946 123.780 122.820 0.023 0.000 1.927 226 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 226 A C 2.094 179.697 177.584 0.032 0.000 1.185 226 A CA 1.765 53.816 52.037 0.023 0.000 0.639 226 A CB -0.955 18.056 19.000 0.018 0.000 0.820 226 A HN 0.843 nan 8.150 nan 0.000 0.451 227 E N 0.119 120.339 120.200 0.033 0.000 2.107 227 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 227 E C 1.763 178.393 176.600 0.050 0.000 0.982 227 E CA 1.180 57.601 56.400 0.036 0.000 0.809 227 E CB -0.678 29.040 29.700 0.030 0.000 0.756 227 E HN 0.823 nan 8.360 nan 0.000 0.459 228 N N 0.686 119.427 118.700 0.069 0.000 2.166 228 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 228 N C 1.962 177.534 175.510 0.102 0.000 1.019 228 N CA 0.686 53.800 53.050 0.107 0.000 0.856 228 N CB 0.008 38.592 38.487 0.161 0.000 0.993 228 N HN 0.118 nan 8.380 nan 0.000 0.426 229 I N 1.086 121.704 120.570 0.079 0.000 2.163 229 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 229 I C 2.544 178.693 176.117 0.053 0.000 1.081 229 I CA 1.148 62.487 61.300 0.065 0.000 1.353 229 I CB -0.683 37.341 38.000 0.040 0.000 1.054 229 I HN 0.140 nan 8.210 nan 0.000 0.407 230 E N 1.802 122.029 120.200 0.045 0.000 2.086 230 E HA -0.315 4.035 4.350 -0.000 0.000 0.200 230 E C 2.038 178.659 176.600 0.035 0.000 1.012 230 E CA 2.049 58.472 56.400 0.039 0.000 0.812 230 E CB -0.316 29.404 29.700 0.033 0.000 0.743 230 E HN 0.457 nan 8.360 nan 0.000 0.453 231 E N -0.761 119.459 120.200 0.034 0.000 2.160 231 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 231 E C 2.051 178.662 176.600 0.020 0.000 0.991 231 E CA 1.060 57.474 56.400 0.023 0.000 0.810 231 E CB -0.021 29.692 29.700 0.022 0.000 0.742 231 E HN 0.032 nan 8.360 nan 0.000 0.466 232 R N -0.194 120.327 120.500 0.035 0.000 2.062 232 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 232 R C 2.188 178.512 176.300 0.039 0.000 1.128 232 R CA 0.735 56.857 56.100 0.036 0.000 0.960 232 R CB -0.550 29.787 30.300 0.061 0.000 0.855 232 R HN 0.174 nan 8.270 nan 0.000 0.432 233 L N -0.213 121.038 121.223 0.047 0.000 2.079 233 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 233 L C 2.160 179.052 176.870 0.037 0.000 1.081 233 L CA 1.368 56.239 54.840 0.052 0.000 0.752 233 L CB -0.779 41.317 42.059 0.062 0.000 0.896 233 L HN 0.007 nan 8.230 nan 0.000 0.433 234 V N -0.520 119.410 119.914 0.027 0.000 2.307 234 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 234 V C 2.691 178.793 176.094 0.013 0.000 1.045 234 V CA 1.546 63.857 62.300 0.018 0.000 1.024 234 V CB -1.037 30.794 31.823 0.014 0.000 0.651 234 V HN 0.492 nan 8.190 nan 0.000 0.449 235 A N 1.025 123.852 122.820 0.011 0.000 1.892 235 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 235 A C 2.083 179.674 177.584 0.012 0.000 1.188 235 A CA 2.396 54.437 52.037 0.006 0.000 0.631 235 A CB -0.711 18.288 19.000 -0.001 0.000 0.822 235 A HN 0.720 nan 8.150 nan 0.000 0.447 236 I N -2.041 118.541 120.570 0.020 0.000 2.614 236 I HA 0.063 4.232 4.170 -0.000 0.000 0.258 236 I C 2.217 178.341 176.117 0.012 0.000 1.189 236 I CA 1.244 62.556 61.300 0.021 0.000 1.462 236 I CB -0.858 37.161 38.000 0.031 0.000 1.092 236 I HN 0.144 nan 8.210 nan 0.000 0.442 237 A N 0.885 123.712 122.820 0.013 0.000 1.929 237 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 237 A C 1.829 179.415 177.584 0.003 0.000 1.176 237 A CA 1.061 53.102 52.037 0.006 0.000 0.628 237 A CB -0.767 18.238 19.000 0.009 0.000 0.816 237 A HN 0.625 nan 8.150 nan 0.000 0.444 238 E N -0.542 119.661 120.200 0.004 0.000 2.545 238 E HA 0.101 4.451 4.350 -0.000 0.000 0.271 238 E C 0.612 177.213 176.600 0.003 0.000 1.508 238 E CA -0.050 56.351 56.400 0.002 0.000 1.774 238 E CB 0.034 29.735 29.700 0.002 0.000 1.460 238 E HN 0.725 nan 8.360 nan 0.000 0.449 239 Q N -0.247 119.554 119.800 0.002 0.000 2.010 239 Q HA 0.032 4.372 4.340 -0.000 0.000 0.215 239 Q C -0.200 175.798 176.000 -0.003 0.000 0.697 239 Q CA -0.022 55.782 55.803 0.003 0.000 0.855 239 Q CB 0.895 29.638 28.738 0.007 0.000 1.235 239 Q HN 0.158 nan 8.270 nan 0.000 0.442 240 D N 0.000 120.395 120.400 -0.008 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 240 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683