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 1lqm_1_C DATA FIRST_RESID 4 DATA SEQUENCE ELTWHDVLAE EKQQPYFLNT LQTVASERQS GVTIYPPQKD VFNAFRFTEL DATA SEQUENCE GDVKVVILGQ DPYHGPGQAH GLAFSVRPGI AIPPSLLNMY KELENTIPGF DATA SEQUENCE TRPNHGYLES WARQGVLLLN TVLTVRAGQA HSHASLGWET FTDKVISLIN DATA SEQUENCE QHREGVVFLL WGSHAQKKGA IIDKQRHHVL KAPHPSPLSA HRGFFGCNHF DATA SEQUENCE VLANQWLEQR GETPIDWMPV LPAE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.590 176.600 -0.017 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.012 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 5 L N 3.075 124.276 121.223 -0.037 0.000 2.257 5 L HA 0.608 4.948 4.340 0.000 0.000 0.290 5 L C 0.460 177.264 176.870 -0.109 0.000 1.044 5 L CA -0.060 54.750 54.840 -0.051 0.000 0.810 5 L CB 1.621 43.652 42.059 -0.046 0.000 1.193 5 L HN 0.523 nan 8.230 nan 0.000 0.425 6 T N -1.535 112.984 114.554 -0.059 0.000 2.944 6 T HA 0.203 4.553 4.350 0.000 0.000 0.284 6 T C 0.995 175.699 174.700 0.006 0.000 1.010 6 T CA -0.631 61.432 62.100 -0.061 0.000 1.025 6 T CB 1.050 69.949 68.868 0.052 0.000 1.079 6 T HN 0.590 nan 8.240 nan 0.000 0.516 7 W N -0.289 121.049 121.300 0.063 0.000 2.325 7 W HA -0.183 4.477 4.660 0.000 0.000 0.299 7 W C 2.589 179.090 176.519 -0.029 0.000 1.215 7 W CA 1.482 58.844 57.345 0.027 0.000 1.244 7 W CB -0.409 29.087 29.460 0.060 0.000 1.140 7 W HN 1.008 nan 8.180 nan 0.000 0.523 8 H N 0.697 119.871 119.070 0.173 0.000 2.253 8 H HA -0.221 4.335 4.556 0.000 0.000 0.296 8 H C 1.786 177.125 175.328 0.019 0.000 1.074 8 H CA 2.637 58.713 56.048 0.047 0.000 1.263 8 H CB -0.674 29.099 29.762 0.019 0.000 1.363 8 H HN -0.139 nan 8.280 nan 0.000 0.489 9 D N -0.359 120.038 120.400 -0.005 0.000 2.242 9 D HA -0.208 4.432 4.640 0.000 0.000 0.190 9 D C 2.322 178.526 176.300 -0.160 0.000 1.012 9 D CA 2.579 56.532 54.000 -0.078 0.000 0.875 9 D CB -0.534 40.271 40.800 0.009 0.000 0.922 9 D HN 0.481 nan 8.370 nan 0.000 0.448 10 V N -1.729 118.119 119.914 -0.111 0.000 2.725 10 V HA 0.058 4.178 4.120 0.000 0.000 0.247 10 V C 2.105 178.139 176.094 -0.100 0.000 1.058 10 V CA 0.604 62.829 62.300 -0.125 0.000 1.080 10 V CB -0.488 31.253 31.823 -0.137 0.000 0.713 10 V HN 0.107 nan 8.190 nan 0.000 0.465 11 L N 0.670 121.839 121.223 -0.090 0.000 2.629 11 L HA 0.390 4.730 4.340 0.000 0.000 0.230 11 L C 2.505 179.235 176.870 -0.233 0.000 1.151 11 L CA 0.487 55.247 54.840 -0.133 0.000 0.924 11 L CB -0.293 41.697 42.059 -0.116 0.000 1.137 11 L HN 0.342 nan 8.230 nan 0.000 0.457 12 A N 0.535 123.167 122.820 -0.313 0.000 1.865 12 A HA -0.235 4.085 4.320 0.000 0.000 0.217 12 A C 2.142 179.595 177.584 -0.218 0.000 1.191 12 A CA 1.789 53.610 52.037 -0.360 0.000 0.623 12 A CB -0.192 18.539 19.000 -0.447 0.000 0.826 12 A HN 0.356 nan 8.150 nan 0.000 0.444 13 E N -0.489 119.614 120.200 -0.161 0.000 2.028 13 E HA -0.131 4.219 4.350 0.000 0.000 0.191 13 E C 2.165 178.691 176.600 -0.123 0.000 0.988 13 E CA 1.078 57.413 56.400 -0.108 0.000 0.799 13 E CB -0.139 29.523 29.700 -0.063 0.000 0.755 13 E HN 0.499 nan 8.360 nan 0.000 0.447 14 E N 0.744 120.872 120.200 -0.120 0.000 2.136 14 E HA -0.256 4.094 4.350 0.000 0.000 0.202 14 E C 1.850 178.226 176.600 -0.372 0.000 1.019 14 E CA 1.067 57.392 56.400 -0.124 0.000 0.819 14 E CB -0.106 29.560 29.700 -0.057 0.000 0.739 14 E HN 0.172 nan 8.360 nan 0.000 0.458 15 K N 0.102 120.208 120.400 -0.490 0.000 2.286 15 K HA -0.189 4.131 4.320 0.000 0.000 0.203 15 K C 1.445 177.788 176.600 -0.429 0.000 1.045 15 K CA 0.997 56.844 56.287 -0.733 0.000 0.935 15 K CB -0.081 32.142 32.500 -0.462 0.000 0.737 15 K HN 0.146 nan 8.250 nan 0.000 0.460 16 Q N -0.260 119.398 119.800 -0.238 0.000 2.135 16 Q HA 0.085 4.425 4.340 0.000 0.000 0.222 16 Q C -0.239 175.723 176.000 -0.063 0.000 0.808 16 Q CA -0.187 55.549 55.803 -0.111 0.000 1.049 16 Q CB 0.861 29.553 28.738 -0.076 0.000 1.168 16 Q HN 0.067 nan 8.270 nan 0.000 0.483 17 Q N 0.183 119.939 119.800 -0.073 0.000 2.584 17 Q HA 0.055 4.395 4.340 0.000 0.000 0.218 17 Q C -1.539 174.479 176.000 0.030 0.000 1.079 17 Q CA -1.146 54.675 55.803 0.030 0.000 1.008 17 Q CB 0.033 28.866 28.738 0.158 0.000 1.267 17 Q HN 0.076 nan 8.270 nan 0.000 0.586 18 P HA -0.133 nan 4.420 nan 0.000 0.213 18 P C 1.281 178.623 177.300 0.070 0.000 1.169 18 P CA 1.467 64.612 63.100 0.075 0.000 0.885 18 P CB -0.419 31.334 31.700 0.089 0.000 0.779 19 Y N -1.019 119.286 120.300 0.009 0.000 2.102 19 Y HA -0.267 4.283 4.550 0.000 0.000 0.280 19 Y C 2.165 178.022 175.900 -0.071 0.000 1.178 19 Y CA 1.092 59.173 58.100 -0.032 0.000 1.146 19 Y CB -1.941 36.514 38.460 -0.009 0.000 0.968 19 Y HN -0.153 nan 8.280 nan 0.000 0.504 20 F N 0.804 120.137 119.950 -1.028 0.000 2.069 20 F HA -0.209 4.318 4.527 0.000 0.000 0.298 20 F C 2.262 177.774 175.800 -0.480 0.000 1.113 20 F CA 1.905 59.371 58.000 -0.890 0.000 1.214 20 F CB -0.507 37.981 39.000 -0.854 0.000 0.978 20 F HN 0.124 nan 8.300 nan 0.000 0.474 21 L N -0.135 121.010 121.223 -0.131 0.000 2.131 21 L HA -0.269 4.071 4.340 0.000 0.000 0.210 21 L C 1.852 178.608 176.870 -0.190 0.000 1.092 21 L CA 1.820 56.590 54.840 -0.116 0.000 0.759 21 L CB -0.801 41.232 42.059 -0.044 0.000 0.903 21 L HN 0.291 nan 8.230 nan 0.000 0.435 22 N N -1.361 117.224 118.700 -0.193 0.000 2.270 22 N HA -0.128 4.612 4.740 0.000 0.000 0.181 22 N C 1.598 176.936 175.510 -0.286 0.000 1.016 22 N CA 1.379 54.320 53.050 -0.182 0.000 0.870 22 N CB 0.003 38.419 38.487 -0.117 0.000 0.979 22 N HN 0.223 nan 8.380 nan 0.000 0.431 23 T N 1.217 115.499 114.554 -0.453 0.000 2.777 23 T HA -0.045 4.305 4.350 0.000 0.000 0.266 23 T C 1.828 176.176 174.700 -0.588 0.000 1.040 23 T CA 0.696 62.397 62.100 -0.666 0.000 1.141 23 T CB -0.153 68.033 68.868 -1.136 0.000 0.868 23 T HN 0.018 nan 8.240 nan 0.000 0.444 24 L N 1.273 122.169 121.223 -0.545 0.000 2.017 24 L HA -0.040 4.300 4.340 0.000 0.000 0.208 24 L C 2.745 179.504 176.870 -0.184 0.000 1.073 24 L CA 1.611 56.263 54.840 -0.314 0.000 0.745 24 L CB -0.907 41.003 42.059 -0.248 0.000 0.894 24 L HN 0.193 nan 8.230 nan 0.000 0.432 25 Q N -0.856 118.839 119.800 -0.175 0.000 2.112 25 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 25 Q C 2.061 177.996 176.000 -0.108 0.000 0.987 25 Q CA 2.276 58.011 55.803 -0.113 0.000 0.858 25 Q CB -0.613 28.063 28.738 -0.103 0.000 0.905 25 Q HN 0.568 nan 8.270 nan 0.000 0.420 26 T N 0.904 115.367 114.554 -0.153 0.000 2.668 26 T HA -0.082 4.268 4.350 0.000 0.000 0.262 26 T C 2.192 176.828 174.700 -0.106 0.000 1.045 26 T CA 1.466 63.484 62.100 -0.136 0.000 1.152 26 T CB -0.499 68.253 68.868 -0.193 0.000 0.864 26 T HN 0.050 nan 8.240 nan 0.000 0.419 27 V N 2.214 122.042 119.914 -0.143 0.000 2.324 27 V HA -0.223 3.897 4.120 0.000 0.000 0.250 27 V C 2.954 179.052 176.094 0.006 0.000 1.060 27 V CA 1.773 64.044 62.300 -0.049 0.000 1.042 27 V CB -1.394 30.424 31.823 -0.008 0.000 0.650 27 V HN 0.567 nan 8.190 nan 0.000 0.450 28 A N -0.633 122.175 122.820 -0.020 0.000 1.972 28 A HA -0.181 4.139 4.320 0.000 0.000 0.219 28 A C 2.465 180.045 177.584 -0.005 0.000 1.169 28 A CA 2.108 54.142 52.037 -0.004 0.000 0.635 28 A CB -0.563 18.429 19.000 -0.014 0.000 0.810 28 A HN 0.503 nan 8.150 nan 0.000 0.446 29 S N -0.384 115.305 115.700 -0.018 0.000 2.406 29 S HA -0.091 4.379 4.470 0.000 0.000 0.228 29 S C 1.771 176.369 174.600 -0.003 0.000 1.020 29 S CA 1.137 59.329 58.200 -0.014 0.000 0.965 29 S CB -0.201 62.984 63.200 -0.025 0.000 0.798 29 S HN 0.707 nan 8.310 nan 0.000 0.488 30 E N 1.205 121.410 120.200 0.008 0.000 2.107 30 E HA -0.066 4.284 4.350 0.000 0.000 0.191 30 E C 2.212 178.818 176.600 0.011 0.000 0.982 30 E CA 0.634 57.046 56.400 0.019 0.000 0.809 30 E CB -0.128 29.609 29.700 0.062 0.000 0.756 30 E HN 0.415 nan 8.360 nan 0.000 0.459 31 R N 0.923 121.432 120.500 0.015 0.000 2.092 31 R HA -0.110 4.230 4.340 0.000 0.000 0.231 31 R C 2.388 178.691 176.300 0.005 0.000 1.119 31 R CA 1.030 57.136 56.100 0.009 0.000 0.970 31 R CB -0.158 30.154 30.300 0.019 0.000 0.864 31 R HN 0.246 nan 8.270 nan 0.000 0.440 32 Q N 0.277 120.080 119.800 0.004 0.000 2.079 32 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 32 Q C 1.815 177.814 176.000 -0.001 0.000 0.974 32 Q CA 1.789 57.593 55.803 0.002 0.000 0.840 32 Q CB 0.097 28.835 28.738 -0.000 0.000 0.898 32 Q HN 0.345 nan 8.270 nan 0.000 0.430 33 S N -1.142 114.557 115.700 -0.003 0.000 2.701 33 S HA 0.217 4.687 4.470 0.000 0.000 0.220 33 S C 1.090 175.686 174.600 -0.007 0.000 0.954 33 S CA 0.319 58.516 58.200 -0.005 0.000 0.936 33 S CB 0.465 63.662 63.200 -0.006 0.000 0.777 33 S HN 0.497 nan 8.310 nan 0.000 0.518 34 G N 0.113 108.909 108.800 -0.008 0.000 2.140 34 G HA2 -0.194 3.766 3.960 0.000 0.000 0.211 34 G HA3 -0.194 3.766 3.960 0.000 0.000 0.211 34 G C -0.190 174.696 174.900 -0.024 0.000 1.013 34 G CA -0.175 44.918 45.100 -0.012 0.000 0.705 34 G HN 0.613 nan 8.290 nan 0.000 0.508 35 V N 1.198 121.095 119.914 -0.028 0.000 2.394 35 V HA 0.532 4.652 4.120 0.000 0.000 0.282 35 V C 0.910 176.954 176.094 -0.084 0.000 1.031 35 V CA -0.175 62.093 62.300 -0.053 0.000 0.881 35 V CB 1.590 33.388 31.823 -0.041 0.000 0.982 35 V HN 0.305 nan 8.190 nan 0.000 0.451 36 T N 7.178 121.651 114.554 -0.135 0.000 2.752 36 T HA 0.505 4.855 4.350 0.000 0.000 0.295 36 T C -0.124 174.351 174.700 -0.375 0.000 0.923 36 T CA 0.424 62.389 62.100 -0.224 0.000 1.112 36 T CB -0.158 68.562 68.868 -0.245 0.000 0.884 36 T HN 0.380 nan 8.240 nan 0.000 0.525 37 I N 3.498 123.883 120.570 -0.308 0.000 2.509 37 I HA 0.430 4.600 4.170 0.000 0.000 0.293 37 I C -1.038 174.952 176.117 -0.212 0.000 1.020 37 I CA -1.083 60.055 61.300 -0.270 0.000 1.088 37 I CB 1.679 39.658 38.000 -0.035 0.000 1.267 37 I HN 0.468 nan 8.210 nan 0.000 0.430 38 Y N 6.113 126.425 120.300 0.020 0.000 2.429 38 Y HA 0.532 5.082 4.550 0.000 0.000 0.342 38 Y C -2.315 173.575 175.900 -0.018 0.000 1.004 38 Y CA -3.114 54.996 58.100 0.017 0.000 1.075 38 Y CB 1.045 39.526 38.460 0.034 0.000 1.214 38 Y HN 0.302 nan 8.280 nan 0.000 0.455 39 P HA 0.322 nan 4.420 nan 0.000 0.284 39 P C -2.765 174.624 177.300 0.148 0.000 1.292 39 P CA -2.130 61.071 63.100 0.167 0.000 0.800 39 P CB 0.521 32.259 31.700 0.064 0.000 1.188 40 P HA 0.063 nan 4.420 nan 0.000 0.269 40 P C 1.188 178.543 177.300 0.091 0.000 1.209 40 P CA 0.125 63.301 63.100 0.127 0.000 0.776 40 P CB 0.146 31.922 31.700 0.126 0.000 0.876 41 Q N 3.215 123.065 119.800 0.085 0.000 1.992 41 Q HA -0.347 3.993 4.340 0.000 0.000 0.216 41 Q C 1.813 177.876 176.000 0.105 0.000 1.047 41 Q CA 2.460 58.315 55.803 0.087 0.000 0.899 41 Q CB -1.037 27.756 28.738 0.090 0.000 1.021 41 Q HN 0.598 nan 8.270 nan 0.000 0.421 42 K N 0.411 120.877 120.400 0.110 0.000 2.163 42 K HA -0.237 4.083 4.320 0.000 0.000 0.210 42 K C 1.212 177.888 176.600 0.127 0.000 1.048 42 K CA 2.109 58.470 56.287 0.123 0.000 0.928 42 K CB -0.308 32.259 32.500 0.112 0.000 0.716 42 K HN 0.248 nan 8.250 nan 0.000 0.459 43 D N 0.926 121.387 120.400 0.102 0.000 2.333 43 D HA -0.005 4.635 4.640 0.000 0.000 0.208 43 D C 1.996 178.292 176.300 -0.007 0.000 0.984 43 D CA 0.457 54.505 54.000 0.079 0.000 0.873 43 D CB 0.069 40.936 40.800 0.111 0.000 0.935 43 D HN 0.057 nan 8.370 nan 0.000 0.521 44 V N 0.480 120.359 119.914 -0.059 0.000 2.439 44 V HA -0.253 3.867 4.120 0.000 0.000 0.253 44 V C 1.485 177.299 176.094 -0.467 0.000 1.074 44 V CA 1.514 63.622 62.300 -0.321 0.000 1.076 44 V CB -0.493 31.054 31.823 -0.461 0.000 0.664 44 V HN 0.148 nan 8.190 nan 0.000 0.461 45 F N -0.798 119.166 119.950 0.023 0.000 2.661 45 F HA 0.289 4.816 4.527 0.000 0.000 0.306 45 F C 1.722 177.571 175.800 0.081 0.000 1.094 45 F CA -0.402 57.697 58.000 0.166 0.000 1.254 45 F CB -0.427 38.691 39.000 0.197 0.000 1.040 45 F HN 0.035 nan 8.300 nan 0.000 0.562 46 N N 1.526 120.226 118.700 -0.000 0.000 2.111 46 N HA -0.281 4.459 4.740 0.000 0.000 0.197 46 N C 2.185 177.429 175.510 -0.444 0.000 1.011 46 N CA 1.643 54.488 53.050 -0.342 0.000 0.880 46 N CB -0.581 37.670 38.487 -0.393 0.000 1.031 46 N HN 0.330 nan 8.380 nan 0.000 0.444 47 A N -0.116 122.524 122.820 -0.300 0.000 1.997 47 A HA -0.176 4.144 4.320 0.000 0.000 0.221 47 A C 1.933 179.364 177.584 -0.255 0.000 1.172 47 A CA 1.429 53.275 52.037 -0.318 0.000 0.645 47 A CB -0.886 17.820 19.000 -0.491 0.000 0.813 47 A HN 0.300 nan 8.150 nan 0.000 0.454 48 F N -0.820 119.135 119.950 0.009 0.000 2.270 48 F HA 0.048 4.575 4.527 0.000 0.000 0.295 48 F C 2.500 178.430 175.800 0.217 0.000 1.087 48 F CA 1.062 59.143 58.000 0.134 0.000 1.365 48 F CB -0.326 38.644 39.000 -0.050 0.000 1.056 48 F HN 0.064 nan 8.300 nan 0.000 0.506 49 R N -0.280 120.322 120.500 0.171 0.000 2.073 49 R HA -0.137 4.203 4.340 0.000 0.000 0.234 49 R C 1.931 178.344 176.300 0.188 0.000 1.134 49 R CA 1.645 57.794 56.100 0.082 0.000 0.952 49 R CB -0.679 29.541 30.300 -0.133 0.000 0.850 49 R HN 0.205 nan 8.270 nan 0.000 0.433 50 F N 0.133 120.202 119.950 0.199 0.000 2.456 50 F HA 0.076 4.603 4.527 0.000 0.000 0.298 50 F C 0.797 176.690 175.800 0.155 0.000 1.104 50 F CA 0.439 58.533 58.000 0.157 0.000 1.435 50 F CB -0.196 38.883 39.000 0.133 0.000 1.078 50 F HN -0.208 nan 8.300 nan 0.000 0.546 51 T N 0.573 115.328 114.554 0.335 0.000 2.864 51 T HA 0.292 4.642 4.350 0.000 0.000 0.299 51 T C -0.412 174.476 174.700 0.313 0.000 1.011 51 T CA -0.581 61.683 62.100 0.273 0.000 0.975 51 T CB 2.054 71.064 68.868 0.237 0.000 0.962 51 T HN -0.202 nan 8.240 nan 0.000 0.448 52 E N 1.980 122.258 120.200 0.129 0.000 2.371 52 E HA 0.260 4.610 4.350 0.000 0.000 0.257 52 E C 1.045 177.399 176.600 -0.409 0.000 1.134 52 E CA -0.807 55.539 56.400 -0.091 0.000 0.919 52 E CB 0.568 30.229 29.700 -0.064 0.000 1.025 52 E HN 0.480 nan 8.360 nan 0.000 0.438 53 L N 2.100 122.719 121.223 -1.007 0.000 2.131 53 L HA -0.089 4.251 4.340 0.000 0.000 0.210 53 L C 1.524 178.119 176.870 -0.458 0.000 1.092 53 L CA 2.062 56.213 54.840 -1.148 0.000 0.759 53 L CB -0.589 40.707 42.059 -1.273 0.000 0.903 53 L HN 0.737 nan 8.230 nan 0.000 0.435 54 G N -0.914 107.710 108.800 -0.293 0.000 2.403 54 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 54 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 54 G C 0.947 175.797 174.900 -0.083 0.000 1.154 54 G CA 0.550 45.566 45.100 -0.139 0.000 0.784 54 G HN 0.412 nan 8.290 nan 0.000 0.538 55 D N 0.571 120.924 120.400 -0.078 0.000 2.336 55 D HA 0.069 4.709 4.640 0.000 0.000 0.229 55 D C 0.723 177.013 176.300 -0.016 0.000 1.061 55 D CA 0.000 53.984 54.000 -0.027 0.000 0.875 55 D CB 0.517 41.318 40.800 0.001 0.000 0.904 55 D HN 0.079 nan 8.370 nan 0.000 0.525 56 V N 1.334 121.226 119.914 -0.037 0.000 2.521 56 V HA 0.035 4.155 4.120 0.000 0.000 0.286 56 V C 1.352 177.432 176.094 -0.023 0.000 1.034 56 V CA 0.361 62.648 62.300 -0.023 0.000 1.045 56 V CB 1.543 33.350 31.823 -0.026 0.000 0.974 56 V HN -0.034 nan 8.190 nan 0.000 0.480 57 K N 2.960 123.340 120.400 -0.033 0.000 2.424 57 K HA 0.334 4.654 4.320 0.000 0.000 0.200 57 K C -0.506 176.056 176.600 -0.062 0.000 1.279 57 K CA 0.286 56.568 56.287 -0.008 0.000 0.918 57 K CB 1.343 33.844 32.500 0.002 0.000 1.287 57 K HN 0.478 nan 8.250 nan 0.000 0.502 58 V N 2.312 122.165 119.914 -0.103 0.000 2.577 58 V HA 0.341 4.461 4.120 0.000 0.000 0.303 58 V C -0.670 175.305 176.094 -0.197 0.000 1.042 58 V CA -0.946 61.268 62.300 -0.143 0.000 0.872 58 V CB 2.085 33.907 31.823 -0.002 0.000 0.998 58 V HN -0.171 nan 8.190 nan 0.000 0.423 59 V N 5.936 125.620 119.914 -0.383 0.000 2.513 59 V HA 0.599 4.719 4.120 0.000 0.000 0.299 59 V C -0.442 175.499 176.094 -0.254 0.000 1.035 59 V CA -0.441 61.652 62.300 -0.346 0.000 0.889 59 V CB 1.984 33.434 31.823 -0.621 0.000 0.988 59 V HN 0.743 nan 8.190 nan 0.000 0.440 60 I N 5.138 125.615 120.570 -0.155 0.000 2.478 60 I HA 0.397 4.567 4.170 0.000 0.000 0.287 60 I C -0.788 175.268 176.117 -0.102 0.000 1.042 60 I CA -0.424 60.746 61.300 -0.216 0.000 1.067 60 I CB 1.836 39.745 38.000 -0.151 0.000 1.233 60 I HN 0.360 nan 8.210 nan 0.000 0.431 61 L N 4.972 126.112 121.223 -0.138 0.000 2.399 61 L HA 0.816 5.156 4.340 0.000 0.000 0.266 61 L C 0.661 177.501 176.870 -0.051 0.000 1.114 61 L CA 0.345 55.142 54.840 -0.072 0.000 0.804 61 L CB 1.385 43.408 42.059 -0.060 0.000 1.146 61 L HN 0.712 nan 8.230 nan 0.000 0.451 62 G N 0.279 109.011 108.800 -0.114 0.000 2.766 62 G HA2 0.481 4.441 3.960 0.000 0.000 0.288 62 G HA3 0.481 4.441 3.960 0.000 0.000 0.288 62 G C -0.585 174.238 174.900 -0.128 0.000 1.408 62 G CA -0.336 44.616 45.100 -0.246 0.000 0.852 62 G HN 0.509 nan 8.290 nan 0.000 0.487 63 Q N -0.872 118.834 119.800 -0.156 0.000 2.178 63 Q HA 0.209 4.549 4.340 0.000 0.000 0.197 63 Q C -0.248 175.720 176.000 -0.053 0.000 0.998 63 Q CA 0.509 56.289 55.803 -0.038 0.000 0.845 63 Q CB 0.232 28.907 28.738 -0.104 0.000 0.943 63 Q HN 0.706 nan 8.270 nan 0.000 0.514 64 D N 0.018 120.348 120.400 -0.116 0.000 2.570 64 D HA 0.366 5.006 4.640 0.000 0.000 0.244 64 D C -2.821 173.360 176.300 -0.198 0.000 1.178 64 D CA -2.051 51.890 54.000 -0.098 0.000 0.881 64 D CB 0.797 41.628 40.800 0.052 0.000 1.453 64 D HN -0.194 nan 8.370 nan 0.000 0.447 65 P HA 0.053 nan 4.420 nan 0.000 0.267 65 P C -0.628 176.612 177.300 -0.099 0.000 1.201 65 P CA 0.139 63.139 63.100 -0.166 0.000 0.775 65 P CB 0.017 31.681 31.700 -0.060 0.000 0.854 66 Y N 1.039 121.291 120.300 -0.080 0.000 2.544 66 Y HA 0.019 4.569 4.550 0.000 0.000 0.330 66 Y C 1.880 177.732 175.900 -0.081 0.000 1.136 66 Y CA 0.579 58.582 58.100 -0.161 0.000 1.417 66 Y CB -0.302 38.056 38.460 -0.169 0.000 1.229 66 Y HN 0.509 nan 8.280 nan 0.000 0.532 67 H N 0.013 119.227 119.070 0.239 0.000 2.566 67 H HA 0.351 4.907 4.556 0.000 0.000 0.280 67 H C 0.692 176.224 175.328 0.341 0.000 1.042 67 H CA -0.232 55.989 56.048 0.289 0.000 1.168 67 H CB -0.187 29.665 29.762 0.151 0.000 1.340 67 H HN 0.589 nan 8.280 nan 0.000 0.597 68 G N 0.694 109.539 108.800 0.074 0.000 2.471 68 G HA2 0.447 4.407 3.960 0.000 0.000 0.332 68 G HA3 0.447 4.407 3.960 0.000 0.000 0.332 68 G C -2.731 171.983 174.900 -0.311 0.000 1.176 68 G CA -2.233 42.884 45.100 0.029 0.000 0.949 68 G HN 0.079 nan 8.290 nan 0.000 0.488 69 P HA 0.200 nan 4.420 nan 0.000 0.271 69 P C 1.051 178.175 177.300 -0.294 0.000 1.218 69 P CA 1.078 63.956 63.100 -0.369 0.000 0.780 69 P CB 1.297 32.968 31.700 -0.048 0.000 0.901 70 G N 1.723 110.352 108.800 -0.286 0.000 2.412 70 G HA2 -0.379 3.581 3.960 0.000 0.000 0.252 70 G HA3 -0.379 3.581 3.960 0.000 0.000 0.252 70 G C 1.151 175.970 174.900 -0.136 0.000 1.038 70 G CA 0.810 45.815 45.100 -0.159 0.000 0.628 70 G HN 0.550 nan 8.290 nan 0.000 0.531 71 Q N 0.575 120.258 119.800 -0.195 0.000 1.921 71 Q HA 0.268 4.608 4.340 0.000 0.000 0.208 71 Q C 2.024 178.044 176.000 0.033 0.000 0.994 71 Q CA 1.179 56.887 55.803 -0.158 0.000 0.857 71 Q CB -0.217 28.349 28.738 -0.286 0.000 0.925 71 Q HN 0.997 nan 8.270 nan 0.000 0.421 72 A N 0.973 123.843 122.820 0.083 0.000 2.425 72 A HA 0.156 4.476 4.320 0.000 0.000 0.249 72 A C -0.033 177.660 177.584 0.180 0.000 1.084 72 A CA 0.263 52.409 52.037 0.181 0.000 0.781 72 A CB -0.149 18.927 19.000 0.126 0.000 1.019 72 A HN 0.694 nan 8.150 nan 0.000 0.490 73 H N -0.984 118.139 119.070 0.089 0.000 3.480 73 H HA 0.489 5.045 4.556 0.000 0.000 0.257 73 H C 0.674 176.045 175.328 0.072 0.000 1.196 73 H CA 0.426 56.533 56.048 0.098 0.000 1.100 73 H CB 0.306 30.170 29.762 0.171 0.000 1.683 73 H HN 1.320 nan 8.280 nan 0.000 0.702 74 G N 0.562 109.193 108.800 -0.282 0.000 2.421 74 G HA2 -0.130 3.830 3.960 0.000 0.000 0.188 74 G HA3 -0.130 3.830 3.960 0.000 0.000 0.188 74 G C -0.358 174.350 174.900 -0.320 0.000 1.001 74 G CA -0.060 44.886 45.100 -0.256 0.000 0.693 74 G HN 0.208 nan 8.290 nan 0.000 0.479 75 L N 1.442 122.394 121.223 -0.451 0.000 2.334 75 L HA 0.796 5.136 4.340 0.000 0.000 0.276 75 L C 0.929 177.685 176.870 -0.191 0.000 1.014 75 L CA -0.762 53.924 54.840 -0.257 0.000 0.815 75 L CB 1.869 43.840 42.059 -0.146 0.000 1.268 75 L HN 0.275 nan 8.230 nan 0.000 0.428 76 A N 1.798 124.545 122.820 -0.121 0.000 2.483 76 A HA 0.340 4.660 4.320 0.000 0.000 0.238 76 A C 0.575 178.196 177.584 0.061 0.000 1.070 76 A CA 0.231 52.171 52.037 -0.162 0.000 0.770 76 A CB -0.305 18.604 19.000 -0.153 0.000 1.008 76 A HN 0.797 nan 8.150 nan 0.000 0.497 77 F N 0.379 120.288 119.950 -0.069 0.000 2.604 77 F HA -0.267 4.260 4.527 0.000 0.000 0.625 77 F C 1.544 177.449 175.800 0.175 0.000 0.493 77 F CA 1.888 59.923 58.000 0.059 0.000 0.728 77 F CB -1.649 37.409 39.000 0.096 0.000 1.616 77 F HN 0.595 nan 8.300 nan 0.000 0.257 78 S N 0.986 116.854 115.700 0.279 0.000 2.537 78 S HA 0.446 4.916 4.470 0.000 0.000 0.286 78 S C -0.071 174.747 174.600 0.362 0.000 1.299 78 S CA -0.018 58.318 58.200 0.227 0.000 1.067 78 S CB 0.353 63.640 63.200 0.145 0.000 0.864 78 S HN 0.452 nan 8.310 nan 0.000 0.494 79 V N 3.856 123.968 119.914 0.331 0.000 3.103 79 V HA 0.670 4.790 4.120 0.000 0.000 0.318 79 V C 0.292 176.582 176.094 0.326 0.000 1.114 79 V CA -1.394 61.081 62.300 0.293 0.000 1.020 79 V CB 1.211 33.052 31.823 0.030 0.000 1.085 79 V HN 0.807 nan 8.190 nan 0.000 0.446 80 R N 1.042 121.669 120.500 0.211 0.000 2.679 80 R HA 0.385 4.725 4.340 0.000 0.000 0.269 80 R C -2.484 173.842 176.300 0.043 0.000 1.076 80 R CA -1.417 54.736 56.100 0.087 0.000 1.160 80 R CB 0.487 30.785 30.300 -0.003 0.000 1.054 80 R HN 0.537 nan 8.270 nan 0.000 0.507 81 P HA 0.086 nan 4.420 nan 0.000 0.275 81 P C 0.342 177.590 177.300 -0.087 0.000 1.227 81 P CA 0.323 63.350 63.100 -0.122 0.000 0.781 81 P CB 0.879 32.371 31.700 -0.346 0.000 0.906 82 G N 2.070 110.849 108.800 -0.034 0.000 2.213 82 G HA2 -0.168 3.792 3.960 0.000 0.000 0.236 82 G HA3 -0.168 3.792 3.960 0.000 0.000 0.236 82 G C -0.029 174.856 174.900 -0.025 0.000 0.991 82 G CA -0.476 44.603 45.100 -0.035 0.000 0.629 82 G HN 0.455 nan 8.290 nan 0.000 0.517 83 I N 2.045 122.604 120.570 -0.019 0.000 2.331 83 I HA 0.605 4.776 4.170 0.000 0.000 0.292 83 I C 1.170 177.270 176.117 -0.028 0.000 0.998 83 I CA -0.765 60.510 61.300 -0.040 0.000 1.267 83 I CB 0.795 38.755 38.000 -0.066 0.000 1.386 83 I HN 0.395 nan 8.210 nan 0.000 0.476 84 A N 7.711 130.506 122.820 -0.042 0.000 2.561 84 A HA 0.118 4.438 4.320 0.000 0.000 0.251 84 A C 0.555 178.115 177.584 -0.040 0.000 1.062 84 A CA -0.100 51.920 52.037 -0.027 0.000 0.761 84 A CB -0.514 18.467 19.000 -0.032 0.000 0.986 84 A HN 0.662 nan 8.150 nan 0.000 0.510 85 I N 4.647 125.222 120.570 0.007 0.000 2.906 85 I HA -0.037 4.133 4.170 0.000 0.000 0.301 85 I C -1.661 174.443 176.117 -0.022 0.000 1.221 85 I CA -0.577 60.729 61.300 0.010 0.000 1.435 85 I CB 0.186 38.235 38.000 0.082 0.000 1.345 85 I HN 0.489 nan 8.210 nan 0.000 0.558 86 P HA 0.134 nan 4.420 nan 0.000 0.272 86 P C -2.046 175.273 177.300 0.033 0.000 1.223 86 P CA -1.273 61.819 63.100 -0.014 0.000 0.784 86 P CB 0.046 31.766 31.700 0.034 0.000 0.923 87 P HA -0.160 nan 4.420 nan 0.000 0.217 87 P C 1.193 178.511 177.300 0.029 0.000 1.148 87 P CA 1.651 64.780 63.100 0.049 0.000 0.828 87 P CB -0.074 31.659 31.700 0.055 0.000 0.783 88 S N -0.943 114.794 115.700 0.063 0.000 2.377 88 S HA -0.047 4.423 4.470 0.000 0.000 0.223 88 S C 1.713 176.258 174.600 -0.092 0.000 1.030 88 S CA 0.485 58.689 58.200 0.006 0.000 0.970 88 S CB -1.033 62.302 63.200 0.225 0.000 0.830 88 S HN 0.055 nan 8.310 nan 0.000 0.473 89 L N 2.100 123.317 121.223 -0.009 0.000 1.994 89 L HA 0.003 4.343 4.340 0.000 0.000 0.208 89 L C 2.071 178.742 176.870 -0.332 0.000 1.071 89 L CA 1.534 56.255 54.840 -0.198 0.000 0.745 89 L CB -0.868 41.089 42.059 -0.171 0.000 0.892 89 L HN 0.295 nan 8.230 nan 0.000 0.431 90 L N 0.055 121.179 121.223 -0.165 0.000 2.189 90 L HA -0.232 4.108 4.340 0.000 0.000 0.214 90 L C 2.008 178.938 176.870 0.101 0.000 1.097 90 L CA 1.728 56.569 54.840 0.002 0.000 0.764 90 L CB -1.002 41.101 42.059 0.074 0.000 0.900 90 L HN 0.408 nan 8.230 nan 0.000 0.436 91 N N -1.261 117.458 118.700 0.031 0.000 2.416 91 N HA -0.024 4.716 4.740 0.000 0.000 0.177 91 N C 1.687 177.330 175.510 0.221 0.000 1.036 91 N CA 1.169 54.301 53.050 0.137 0.000 0.901 91 N CB -0.050 38.337 38.487 -0.166 0.000 0.976 91 N HN 0.440 nan 8.380 nan 0.000 0.444 92 M N -0.887 118.730 119.600 0.028 0.000 2.236 92 M HA -0.056 4.424 4.480 0.000 0.000 0.266 92 M C 1.341 177.770 176.300 0.215 0.000 1.070 92 M CA 0.897 56.307 55.300 0.183 0.000 1.137 92 M CB -0.130 32.487 32.600 0.028 0.000 1.378 92 M HN 0.015 nan 8.290 nan 0.000 0.426 93 Y N 1.036 121.399 120.300 0.106 0.000 2.181 93 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 93 Y C 2.310 178.304 175.900 0.156 0.000 1.146 93 Y CA 1.135 59.313 58.100 0.131 0.000 1.164 93 Y CB -0.761 37.804 38.460 0.174 0.000 0.982 93 Y HN 0.173 nan 8.280 nan 0.000 0.515 94 K N -0.231 120.379 120.400 0.351 0.000 2.097 94 K HA -0.228 4.092 4.320 0.000 0.000 0.206 94 K C 2.068 178.773 176.600 0.174 0.000 1.049 94 K CA 1.591 58.015 56.287 0.228 0.000 0.933 94 K CB -0.067 32.560 32.500 0.212 0.000 0.717 94 K HN 0.108 nan 8.250 nan 0.000 0.442 95 E N 1.300 121.668 120.200 0.281 0.000 2.031 95 E HA -0.137 4.213 4.350 0.000 0.000 0.193 95 E C 1.726 178.324 176.600 -0.003 0.000 0.994 95 E CA 1.224 57.722 56.400 0.164 0.000 0.800 95 E CB -0.271 29.540 29.700 0.184 0.000 0.752 95 E HN 0.190 nan 8.360 nan 0.000 0.447 96 L N 0.481 121.593 121.223 -0.184 0.000 2.261 96 L HA -0.181 4.159 4.340 0.000 0.000 0.216 96 L C 2.310 179.065 176.870 -0.192 0.000 1.114 96 L CA 1.335 55.837 54.840 -0.563 0.000 0.777 96 L CB -0.297 40.998 42.059 -1.273 0.000 0.910 96 L HN 0.245 nan 8.230 nan 0.000 0.440 97 E N 0.033 120.305 120.200 0.121 0.000 2.060 97 E HA -0.113 4.237 4.350 0.000 0.000 0.189 97 E C 1.483 178.143 176.600 0.099 0.000 0.974 97 E CA 1.134 57.680 56.400 0.244 0.000 0.808 97 E CB -0.013 29.805 29.700 0.196 0.000 0.768 97 E HN 0.657 nan 8.360 nan 0.000 0.453 98 N N 0.064 118.784 118.700 0.033 0.000 2.461 98 N HA -0.051 4.689 4.740 0.000 0.000 0.188 98 N C 1.245 176.755 175.510 0.000 0.000 1.134 98 N CA 1.033 54.083 53.050 0.000 0.000 0.878 98 N CB 0.315 38.775 38.487 -0.045 0.000 0.972 98 N HN 0.124 nan 8.380 nan 0.000 0.456 99 T N -1.563 112.991 114.554 0.001 0.000 3.111 99 T HA 0.240 4.590 4.350 0.000 0.000 0.236 99 T C 0.694 175.409 174.700 0.026 0.000 0.984 99 T CA -0.075 62.025 62.100 0.001 0.000 1.195 99 T CB 0.020 68.881 68.868 -0.012 0.000 0.929 99 T HN -0.056 nan 8.240 nan 0.000 0.431 100 I N 4.130 124.712 120.570 0.021 0.000 2.352 100 I HA 0.322 4.492 4.170 0.000 0.000 0.290 100 I C -2.548 173.644 176.117 0.125 0.000 1.036 100 I CA -2.663 58.683 61.300 0.076 0.000 1.336 100 I CB 1.207 39.246 38.000 0.065 0.000 1.407 100 I HN 0.082 nan 8.210 nan 0.000 0.497 101 P HA 0.117 nan 4.420 nan 0.000 0.267 101 P C 0.838 178.205 177.300 0.112 0.000 1.205 101 P CA 0.406 63.562 63.100 0.092 0.000 0.765 101 P CB 0.829 32.570 31.700 0.067 0.000 0.828 102 G N 2.516 111.371 108.800 0.091 0.000 2.284 102 G HA2 -0.313 3.647 3.960 0.000 0.000 0.247 102 G HA3 -0.313 3.647 3.960 0.000 0.000 0.247 102 G C 0.171 175.116 174.900 0.075 0.000 1.012 102 G CA -0.124 45.018 45.100 0.070 0.000 0.618 102 G HN 0.573 nan 8.290 nan 0.000 0.521 103 F N 2.475 122.433 119.950 0.013 0.000 2.553 103 F HA 0.528 5.055 4.527 0.000 0.000 0.356 103 F C 0.645 176.427 175.800 -0.030 0.000 1.142 103 F CA 1.304 59.307 58.000 0.005 0.000 1.322 103 F CB 1.141 40.152 39.000 0.018 0.000 1.126 103 F HN 0.268 nan 8.300 nan 0.000 0.599 104 T N 5.279 119.155 114.554 -1.130 0.000 2.900 104 T HA 0.353 4.703 4.350 0.000 0.000 0.303 104 T C -0.912 173.225 174.700 -0.938 0.000 1.142 104 T CA -0.994 60.661 62.100 -0.741 0.000 1.007 104 T CB 1.136 69.774 68.868 -0.384 0.000 1.156 104 T HN 0.826 nan 8.240 nan 0.000 0.490 105 R N 3.437 123.638 120.500 -0.499 0.000 2.480 105 R HA 0.186 4.526 4.340 0.000 0.000 0.303 105 R C -1.612 174.417 176.300 -0.451 0.000 0.985 105 R CA -0.758 55.082 56.100 -0.434 0.000 1.051 105 R CB 0.485 30.672 30.300 -0.189 0.000 0.935 105 R HN 0.475 nan 8.270 nan 0.000 0.410 106 P HA -0.068 nan 4.420 nan 0.000 0.216 106 P C 0.155 177.294 177.300 -0.269 0.000 1.153 106 P CA 1.927 64.734 63.100 -0.488 0.000 0.848 106 P CB 0.030 31.273 31.700 -0.761 0.000 0.787 107 N N -2.559 116.024 118.700 -0.195 0.000 2.997 107 N HA -0.170 4.570 4.740 0.000 0.000 0.214 107 N C 0.183 175.734 175.510 0.068 0.000 0.904 107 N CA 1.073 54.104 53.050 -0.032 0.000 1.021 107 N CB -2.734 35.751 38.487 -0.003 0.000 1.040 107 N HN 0.786 nan 8.380 nan 0.000 0.573 108 H N -5.318 113.787 119.070 0.059 0.000 3.016 108 H HA 0.695 5.251 4.556 0.000 0.000 0.362 108 H C 0.630 176.069 175.328 0.184 0.000 1.233 108 H CA -0.123 55.977 56.048 0.087 0.000 1.124 108 H CB 1.468 31.258 29.762 0.048 0.000 1.850 108 H HN 0.547 nan 8.280 nan 0.000 0.549 109 G N 0.583 109.551 108.800 0.279 0.000 3.690 109 G HA2 0.005 3.965 3.960 0.000 0.000 0.283 109 G HA3 0.005 3.965 3.960 0.000 0.000 0.283 109 G C -0.927 174.130 174.900 0.262 0.000 1.057 109 G CA -0.269 44.958 45.100 0.211 0.000 0.821 109 G HN 0.579 nan 8.290 nan 0.000 0.526 110 Y N 2.290 122.783 120.300 0.322 0.000 2.594 110 Y HA 0.314 4.864 4.550 0.000 0.000 0.344 110 Y C 1.307 177.282 175.900 0.126 0.000 1.185 110 Y CA -0.759 57.448 58.100 0.179 0.000 1.565 110 Y CB 0.086 38.566 38.460 0.033 0.000 1.415 110 Y HN 0.059 nan 8.280 nan 0.000 0.488 111 L N 3.747 124.846 121.223 -0.207 0.000 2.675 111 L HA -0.070 4.270 4.340 0.000 0.000 0.238 111 L C 2.083 178.828 176.870 -0.209 0.000 1.155 111 L CA 0.505 55.147 54.840 -0.330 0.000 0.881 111 L CB -0.406 41.417 42.059 -0.393 0.000 1.008 111 L HN 0.620 nan 8.230 nan 0.000 0.443 112 E N 1.091 121.024 120.200 -0.444 0.000 2.169 112 E HA -0.272 4.078 4.350 0.000 0.000 0.202 112 E C 2.066 178.613 176.600 -0.089 0.000 1.016 112 E CA 1.907 58.113 56.400 -0.324 0.000 0.817 112 E CB 0.184 29.590 29.700 -0.491 0.000 0.736 112 E HN 0.641 nan 8.360 nan 0.000 0.462 113 S N 0.104 115.819 115.700 0.025 0.000 2.359 113 S HA -0.188 4.282 4.470 0.000 0.000 0.224 113 S C 1.440 176.203 174.600 0.271 0.000 1.035 113 S CA 1.232 59.516 58.200 0.139 0.000 1.018 113 S CB -0.683 62.641 63.200 0.206 0.000 0.876 113 S HN 0.408 nan 8.310 nan 0.000 0.448 114 W N 2.093 123.435 121.300 0.069 0.000 2.321 114 W HA 0.007 4.667 4.660 0.000 0.000 0.306 114 W C 2.946 179.502 176.519 0.061 0.000 1.217 114 W CA 0.204 57.594 57.345 0.075 0.000 1.257 114 W CB -1.368 28.209 29.460 0.195 0.000 1.145 114 W HN 0.406 nan 8.180 nan 0.000 0.509 115 A N 0.005 123.026 122.820 0.336 0.000 1.898 115 A HA -0.145 4.175 4.320 0.000 0.000 0.216 115 A C 2.141 179.854 177.584 0.215 0.000 1.181 115 A CA 1.304 53.511 52.037 0.284 0.000 0.620 115 A CB -0.519 18.722 19.000 0.402 0.000 0.819 115 A HN 0.037 nan 8.150 nan 0.000 0.442 116 R N 0.202 120.790 120.500 0.148 0.000 2.120 116 R HA -0.103 4.237 4.340 0.000 0.000 0.234 116 R C 1.828 178.173 176.300 0.075 0.000 1.123 116 R CA 1.399 57.559 56.100 0.101 0.000 0.975 116 R CB -0.744 29.579 30.300 0.039 0.000 0.866 116 R HN 0.733 nan 8.270 nan 0.000 0.446 117 Q N -0.650 119.183 119.800 0.055 0.000 2.482 117 Q HA 0.089 4.429 4.340 0.000 0.000 0.209 117 Q C 0.422 176.409 176.000 -0.021 0.000 0.961 117 Q CA 0.690 56.487 55.803 -0.010 0.000 0.945 117 Q CB 0.486 29.173 28.738 -0.085 0.000 1.012 117 Q HN 0.555 nan 8.270 nan 0.000 0.515 118 G N 0.296 109.113 108.800 0.028 0.000 2.143 118 G HA2 -0.188 3.772 3.960 0.000 0.000 0.175 118 G HA3 -0.188 3.772 3.960 0.000 0.000 0.175 118 G C -0.133 174.776 174.900 0.014 0.000 1.004 118 G CA -0.309 44.805 45.100 0.023 0.000 0.671 118 G HN 0.159 nan 8.290 nan 0.000 0.512 119 V N 1.513 121.454 119.914 0.045 0.000 2.348 119 V HA 0.536 4.656 4.120 0.000 0.000 0.270 119 V C 0.591 176.751 176.094 0.110 0.000 1.037 119 V CA -0.810 61.527 62.300 0.062 0.000 0.872 119 V CB 1.436 33.323 31.823 0.107 0.000 1.002 119 V HN 0.356 nan 8.190 nan 0.000 0.464 120 L N 7.328 128.578 121.223 0.045 0.000 2.342 120 L HA 0.345 4.685 4.340 0.000 0.000 0.285 120 L C -0.096 176.786 176.870 0.021 0.000 1.095 120 L CA 0.412 55.271 54.840 0.031 0.000 0.843 120 L CB 0.169 42.229 42.059 0.001 0.000 1.201 120 L HN 0.539 nan 8.230 nan 0.000 0.445 121 L N 6.743 127.997 121.223 0.052 0.000 2.352 121 L HA 0.334 4.674 4.340 0.000 0.000 0.272 121 L C -0.503 176.327 176.870 -0.067 0.000 1.109 121 L CA -0.343 54.540 54.840 0.071 0.000 0.952 121 L CB 0.662 42.824 42.059 0.171 0.000 1.314 121 L HN 0.512 nan 8.230 nan 0.000 0.427 122 L N 2.713 123.872 121.223 -0.106 0.000 2.317 122 L HA 0.557 4.897 4.340 0.000 0.000 0.281 122 L C -0.445 176.335 176.870 -0.150 0.000 1.024 122 L CA -0.085 54.646 54.840 -0.181 0.000 0.810 122 L CB 1.345 43.285 42.059 -0.198 0.000 1.240 122 L HN 0.296 nan 8.230 nan 0.000 0.427 123 N N 1.702 120.296 118.700 -0.176 0.000 2.443 123 N HA 0.261 5.001 4.740 0.000 0.000 0.295 123 N C 0.740 176.207 175.510 -0.072 0.000 1.076 123 N CA 0.385 53.341 53.050 -0.156 0.000 0.919 123 N CB 1.967 40.325 38.487 -0.216 0.000 1.176 123 N HN 0.843 nan 8.380 nan 0.000 0.487 124 T N -1.922 112.629 114.554 -0.006 0.000 2.821 124 T HA -0.016 4.334 4.350 0.000 0.000 0.267 124 T C 0.886 175.672 174.700 0.145 0.000 1.046 124 T CA 0.823 62.970 62.100 0.079 0.000 1.139 124 T CB 0.003 68.935 68.868 0.106 0.000 0.871 124 T HN 0.188 nan 8.240 nan 0.000 0.454 125 V N 2.230 122.193 119.914 0.082 0.000 2.448 125 V HA 0.405 4.525 4.120 0.000 0.000 0.295 125 V C 0.823 176.746 176.094 -0.286 0.000 1.025 125 V CA -0.758 61.580 62.300 0.064 0.000 0.859 125 V CB 1.657 33.584 31.823 0.173 0.000 0.988 125 V HN 0.363 nan 8.190 nan 0.000 0.431 126 L N 3.520 124.223 121.223 -0.867 0.000 2.591 126 L HA 0.189 4.529 4.340 0.000 0.000 0.228 126 L C 1.029 177.406 176.870 -0.822 0.000 1.133 126 L CA 0.461 54.691 54.840 -1.018 0.000 0.880 126 L CB -0.258 40.927 42.059 -1.458 0.000 1.033 126 L HN 0.878 nan 8.230 nan 0.000 0.450 127 T N -3.506 110.703 114.554 -0.574 0.000 2.804 127 T HA 0.718 5.068 4.350 0.000 0.000 0.290 127 T C -0.746 174.024 174.700 0.116 0.000 1.099 127 T CA -0.716 61.327 62.100 -0.095 0.000 1.011 127 T CB 2.675 71.647 68.868 0.174 0.000 1.291 127 T HN -0.193 nan 8.240 nan 0.000 0.523 128 V N -0.729 119.239 119.914 0.090 0.000 3.264 128 V HA 0.619 4.739 4.120 0.000 0.000 0.294 128 V C -1.717 174.195 176.094 -0.302 0.000 1.429 128 V CA -1.108 61.135 62.300 -0.094 0.000 1.053 128 V CB 2.362 34.209 31.823 0.041 0.000 1.128 128 V HN 1.061 nan 8.190 nan 0.000 0.452 129 R N 2.810 123.073 120.500 -0.395 0.000 2.229 129 R HA 0.669 5.009 4.340 0.000 0.000 0.328 129 R C 0.127 176.301 176.300 -0.210 0.000 1.009 129 R CA 0.059 55.946 56.100 -0.355 0.000 0.864 129 R CB 1.542 31.637 30.300 -0.342 0.000 1.085 129 R HN 1.050 nan 8.270 nan 0.000 0.453 130 A N 2.121 124.754 122.820 -0.312 0.000 2.558 130 A HA 0.184 4.504 4.320 0.000 0.000 0.262 130 A C 1.371 178.965 177.584 0.017 0.000 1.049 130 A CA 1.296 53.220 52.037 -0.188 0.000 0.804 130 A CB -0.739 18.009 19.000 -0.421 0.000 0.957 130 A HN 1.044 nan 8.150 nan 0.000 0.520 131 G N 1.700 110.599 108.800 0.165 0.000 2.217 131 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 131 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 131 G C 0.224 174.945 174.900 -0.298 0.000 0.990 131 G CA 0.554 45.659 45.100 0.010 0.000 0.627 131 G HN 0.920 nan 8.290 nan 0.000 0.522 132 Q N 1.022 120.688 119.800 -0.223 0.000 2.466 132 Q HA 0.671 5.011 4.340 0.000 0.000 0.242 132 Q C 0.489 176.363 176.000 -0.209 0.000 1.046 132 Q CA 0.134 55.802 55.803 -0.225 0.000 0.841 132 Q CB 1.326 29.977 28.738 -0.145 0.000 1.193 132 Q HN 0.730 nan 8.270 nan 0.000 0.508 133 A N 1.707 124.335 122.820 -0.321 0.000 2.498 133 A HA -0.007 4.313 4.320 0.000 0.000 0.239 133 A C 0.356 177.987 177.584 0.078 0.000 1.068 133 A CA 0.413 52.421 52.037 -0.049 0.000 0.766 133 A CB -0.087 18.902 19.000 -0.017 0.000 1.003 133 A HN 1.038 nan 8.150 nan 0.000 0.497 134 H N 0.712 119.775 119.070 -0.012 0.000 2.822 134 H HA -0.230 4.326 4.556 0.000 0.000 0.295 134 H C 1.395 176.722 175.328 -0.002 0.000 1.151 134 H CA 0.652 56.693 56.048 -0.012 0.000 1.151 134 H CB -0.845 28.893 29.762 -0.040 0.000 1.343 134 H HN 0.937 nan 8.280 nan 0.000 0.382 135 S N -1.643 114.047 115.700 -0.016 0.000 2.527 135 S HA -0.034 4.436 4.470 0.000 0.000 0.222 135 S C 0.991 175.599 174.600 0.013 0.000 0.985 135 S CA 0.713 58.875 58.200 -0.063 0.000 0.921 135 S CB 0.003 63.129 63.200 -0.124 0.000 0.772 135 S HN 0.693 nan 8.310 nan 0.000 0.529 136 H N 0.769 119.820 119.070 -0.032 0.000 2.486 136 H HA 0.589 5.145 4.556 0.000 0.000 0.284 136 H C 0.694 176.035 175.328 0.023 0.000 1.103 136 H CA -0.450 55.613 56.048 0.025 0.000 1.089 136 H CB 0.417 30.257 29.762 0.129 0.000 1.603 136 H HN 0.508 nan 8.280 nan 0.000 0.557 137 A N 0.232 123.037 122.820 -0.025 0.000 2.304 137 A HA 0.321 4.641 4.320 0.000 0.000 0.271 137 A C 1.062 178.617 177.584 -0.048 0.000 1.091 137 A CA 0.217 52.198 52.037 -0.093 0.000 0.812 137 A CB 0.225 18.966 19.000 -0.432 0.000 1.056 137 A HN 0.520 nan 8.150 nan 0.000 0.489 138 S N -0.971 114.717 115.700 -0.019 0.000 3.382 138 S HA -0.188 4.282 4.470 0.000 0.000 0.293 138 S C 0.538 175.100 174.600 -0.062 0.000 1.262 138 S CA 1.067 59.248 58.200 -0.030 0.000 0.969 138 S CB -2.068 61.110 63.200 -0.037 0.000 1.136 138 S HN 0.986 nan 8.310 nan 0.000 0.635 139 L N 0.444 121.612 121.223 -0.091 0.000 2.298 139 L HA 0.522 4.862 4.340 0.000 0.000 0.209 139 L C 1.822 178.517 176.870 -0.290 0.000 1.084 139 L CA 1.999 56.709 54.840 -0.218 0.000 0.816 139 L CB 0.067 41.928 42.059 -0.330 0.000 0.967 139 L HN 0.827 nan 8.230 nan 0.000 0.460 140 G N -3.277 105.391 108.800 -0.220 0.000 2.559 140 G HA2 -0.234 3.726 3.960 0.000 0.000 0.202 140 G HA3 -0.234 3.726 3.960 0.000 0.000 0.202 140 G C 0.624 175.498 174.900 -0.044 0.000 0.992 140 G CA 0.033 45.057 45.100 -0.127 0.000 0.764 140 G HN 0.288 nan 8.290 nan 0.000 0.525 141 W N 1.135 122.488 121.300 0.090 0.000 2.409 141 W HA 0.203 4.863 4.660 0.000 0.000 0.299 141 W C 2.361 179.024 176.519 0.239 0.000 1.203 141 W CA 1.377 58.812 57.345 0.150 0.000 1.298 141 W CB 0.127 29.624 29.460 0.062 0.000 1.127 141 W HN 0.318 nan 8.180 nan 0.000 0.528 142 E N -0.291 120.136 120.200 0.379 0.000 2.077 142 E HA -0.185 4.165 4.350 0.000 0.000 0.193 142 E C 1.941 178.674 176.600 0.221 0.000 0.989 142 E CA 2.112 58.668 56.400 0.259 0.000 0.800 142 E CB -0.934 28.872 29.700 0.177 0.000 0.746 142 E HN 0.043 nan 8.360 nan 0.000 0.452 143 T N 0.578 115.248 114.554 0.194 0.000 2.759 143 T HA -0.167 4.183 4.350 0.000 0.000 0.269 143 T C 1.431 176.303 174.700 0.287 0.000 1.042 143 T CA 1.243 63.399 62.100 0.093 0.000 1.140 143 T CB -0.355 68.403 68.868 -0.182 0.000 0.864 143 T HN 0.187 nan 8.240 nan 0.000 0.455 144 F N 2.314 122.514 119.950 0.417 0.000 2.128 144 F HA -0.091 4.436 4.527 0.000 0.000 0.295 144 F C 2.651 178.654 175.800 0.338 0.000 1.100 144 F CA 1.730 60.034 58.000 0.508 0.000 1.260 144 F CB -0.848 38.552 39.000 0.666 0.000 1.009 144 F HN 0.188 nan 8.300 nan 0.000 0.476 145 T N -2.808 111.884 114.554 0.230 0.000 2.995 145 T HA -0.120 4.230 4.350 0.000 0.000 0.269 145 T C 1.669 176.360 174.700 -0.016 0.000 1.091 145 T CA 1.257 63.368 62.100 0.020 0.000 1.128 145 T CB -0.574 68.393 68.868 0.165 0.000 0.891 145 T HN 0.201 nan 8.240 nan 0.000 0.492 146 D N 1.232 121.654 120.400 0.038 0.000 2.144 146 D HA -0.009 4.631 4.640 0.000 0.000 0.200 146 D C 2.111 178.404 176.300 -0.013 0.000 0.978 146 D CA 0.948 54.954 54.000 0.011 0.000 0.833 146 D CB -0.145 40.667 40.800 0.020 0.000 0.961 146 D HN 0.302 nan 8.370 nan 0.000 0.470 147 K N 0.435 120.819 120.400 -0.027 0.000 2.057 147 K HA -0.032 4.288 4.320 0.000 0.000 0.206 147 K C 1.931 178.489 176.600 -0.071 0.000 1.050 147 K CA 0.569 56.835 56.287 -0.035 0.000 0.935 147 K CB -0.497 31.997 32.500 -0.009 0.000 0.715 147 K HN -0.049 nan 8.250 nan 0.000 0.439 148 V N 1.067 120.866 119.914 -0.193 0.000 2.407 148 V HA -0.217 3.903 4.120 0.000 0.000 0.248 148 V C 2.208 178.330 176.094 0.046 0.000 1.055 148 V CA 1.694 63.903 62.300 -0.151 0.000 1.049 148 V CB -0.390 31.255 31.823 -0.298 0.000 0.662 148 V HN 0.277 nan 8.190 nan 0.000 0.455 149 I N 0.109 120.700 120.570 0.034 0.000 2.252 149 I HA -0.212 3.958 4.170 0.000 0.000 0.245 149 I C 2.716 178.889 176.117 0.094 0.000 1.102 149 I CA 1.722 63.082 61.300 0.100 0.000 1.385 149 I CB -0.459 37.568 38.000 0.045 0.000 1.064 149 I HN 0.398 nan 8.210 nan 0.000 0.414 150 S N 1.345 117.079 115.700 0.057 0.000 2.383 150 S HA -0.143 4.327 4.470 0.000 0.000 0.229 150 S C 2.030 176.711 174.600 0.136 0.000 1.030 150 S CA 1.246 59.487 58.200 0.068 0.000 1.002 150 S CB -0.285 62.941 63.200 0.045 0.000 0.829 150 S HN 0.386 nan 8.310 nan 0.000 0.467 151 L N 0.449 121.772 121.223 0.167 0.000 2.217 151 L HA 0.039 4.379 4.340 0.000 0.000 0.211 151 L C 2.313 179.361 176.870 0.297 0.000 1.107 151 L CA 0.846 55.828 54.840 0.237 0.000 0.783 151 L CB -0.541 41.636 42.059 0.196 0.000 0.919 151 L HN 0.364 nan 8.230 nan 0.000 0.442 152 I N 0.133 120.872 120.570 0.282 0.000 2.233 152 I HA -0.237 3.933 4.170 0.000 0.000 0.243 152 I C 2.369 178.645 176.117 0.265 0.000 1.093 152 I CA 1.186 62.648 61.300 0.271 0.000 1.380 152 I CB -0.401 37.776 38.000 0.294 0.000 1.067 152 I HN 0.282 nan 8.210 nan 0.000 0.413 153 N N 0.938 119.759 118.700 0.201 0.000 2.149 153 N HA -0.273 4.467 4.740 0.000 0.000 0.188 153 N C 1.844 177.530 175.510 0.293 0.000 1.019 153 N CA 1.614 54.804 53.050 0.234 0.000 0.857 153 N CB -0.096 38.426 38.487 0.060 0.000 0.997 153 N HN 0.387 nan 8.380 nan 0.000 0.426 154 Q N -1.637 118.295 119.800 0.220 0.000 2.250 154 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 154 Q C 0.568 176.589 176.000 0.035 0.000 0.941 154 Q CA 0.899 56.781 55.803 0.132 0.000 0.872 154 Q CB 0.118 28.950 28.738 0.156 0.000 0.965 154 Q HN 0.567 nan 8.270 nan 0.000 0.480 155 H N -0.650 118.500 119.070 0.132 0.000 2.592 155 H HA 0.317 4.873 4.556 0.000 0.000 0.279 155 H C -0.516 174.881 175.328 0.115 0.000 1.089 155 H CA -0.250 55.857 56.048 0.098 0.000 1.150 155 H CB 0.559 30.362 29.762 0.068 0.000 1.575 155 H HN -0.111 nan 8.280 nan 0.000 0.547 156 R N 0.388 121.059 120.500 0.286 0.000 2.930 156 R HA 0.408 4.748 4.340 0.000 0.000 0.257 156 R C -0.549 175.925 176.300 0.289 0.000 1.107 156 R CA -0.818 55.464 56.100 0.304 0.000 0.999 156 R CB 1.381 31.886 30.300 0.342 0.000 1.209 156 R HN 0.271 nan 8.270 nan 0.000 0.486 157 E N -1.211 119.135 120.200 0.243 0.000 2.244 157 E HA 0.451 4.801 4.350 0.000 0.000 0.266 157 E C -0.049 176.700 176.600 0.249 0.000 0.914 157 E CA -0.815 55.649 56.400 0.107 0.000 0.794 157 E CB 1.078 30.820 29.700 0.070 0.000 1.210 157 E HN 0.666 nan 8.360 nan 0.000 0.414 158 G N 1.137 110.065 108.800 0.214 0.000 2.180 158 G HA2 -0.217 3.743 3.960 0.000 0.000 0.259 158 G HA3 -0.217 3.743 3.960 0.000 0.000 0.259 158 G C 0.012 175.319 174.900 0.679 0.000 0.806 158 G CA 0.261 45.703 45.100 0.570 0.000 1.131 158 G HN 0.246 nan 8.290 nan 0.000 0.411 159 V N 0.525 120.912 119.914 0.789 0.000 2.567 159 V HA 0.362 4.482 4.120 0.000 0.000 0.289 159 V C 0.768 176.942 176.094 0.133 0.000 1.049 159 V CA -0.727 61.774 62.300 0.335 0.000 0.969 159 V CB 1.945 33.790 31.823 0.036 0.000 0.995 159 V HN 0.230 nan 8.190 nan 0.000 0.471 160 V N 5.134 124.980 119.914 -0.113 0.000 2.383 160 V HA 0.413 4.533 4.120 0.000 0.000 0.275 160 V C -0.535 175.364 176.094 -0.326 0.000 1.036 160 V CA -0.281 61.896 62.300 -0.205 0.000 0.889 160 V CB 0.873 32.591 31.823 -0.174 0.000 0.985 160 V HN 0.603 nan 8.190 nan 0.000 0.459 161 F N 5.181 124.980 119.950 -0.251 0.000 2.427 161 F HA 0.585 5.112 4.527 0.000 0.000 0.346 161 F C 0.069 175.681 175.800 -0.313 0.000 1.120 161 F CA -0.672 57.182 58.000 -0.243 0.000 1.033 161 F CB 1.478 40.350 39.000 -0.213 0.000 1.126 161 F HN 0.199 nan 8.300 nan 0.000 0.462 162 L N 5.517 126.604 121.223 -0.226 0.000 2.276 162 L HA 0.474 4.814 4.340 0.000 0.000 0.286 162 L C -0.930 175.631 176.870 -0.516 0.000 1.024 162 L CA -0.495 54.130 54.840 -0.358 0.000 0.826 162 L CB 1.085 42.904 42.059 -0.399 0.000 1.211 162 L HN 0.488 nan 8.230 nan 0.000 0.422 163 L N 3.476 124.550 121.223 -0.249 0.000 2.295 163 L HA 0.398 4.739 4.340 0.000 0.000 0.281 163 L C -1.098 175.865 176.870 0.156 0.000 1.018 163 L CA -0.423 54.335 54.840 -0.136 0.000 0.841 163 L CB 0.810 42.854 42.059 -0.025 0.000 1.218 163 L HN 0.493 nan 8.230 nan 0.000 0.424 164 W N 3.391 124.760 121.300 0.115 0.000 2.318 164 W HA 0.721 5.381 4.660 0.000 0.000 0.315 164 W C 0.594 177.224 176.519 0.185 0.000 1.033 164 W CA -1.164 56.247 57.345 0.110 0.000 1.275 164 W CB 1.176 30.641 29.460 0.008 0.000 1.250 164 W HN 0.661 nan 8.180 nan 0.000 0.421 165 G N 1.081 110.100 108.800 0.365 0.000 2.576 165 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 165 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 165 G C 0.459 175.470 174.900 0.185 0.000 1.242 165 G CA -0.414 44.855 45.100 0.281 0.000 0.819 165 G HN 0.264 nan 8.290 nan 0.000 0.655 166 S N -0.385 115.397 115.700 0.138 0.000 2.348 166 S HA -0.145 4.325 4.470 0.000 0.000 0.221 166 S C 1.850 176.519 174.600 0.115 0.000 1.033 166 S CA 1.688 59.951 58.200 0.105 0.000 1.010 166 S CB -0.458 62.790 63.200 0.081 0.000 0.891 166 S HN 0.753 nan 8.310 nan 0.000 0.442 167 H N 1.184 120.271 119.070 0.029 0.000 2.357 167 H HA -0.182 4.374 4.556 0.000 0.000 0.296 167 H C 2.116 177.462 175.328 0.029 0.000 1.108 167 H CA 1.591 57.650 56.048 0.019 0.000 1.273 167 H CB -0.256 29.502 29.762 -0.006 0.000 1.367 167 H HN 0.404 nan 8.280 nan 0.000 0.498 168 A N 0.961 123.811 122.820 0.051 0.000 1.821 168 A HA -0.225 4.095 4.320 0.000 0.000 0.215 168 A C 2.306 179.868 177.584 -0.037 0.000 1.216 168 A CA 1.717 53.749 52.037 -0.009 0.000 0.615 168 A CB -1.012 18.043 19.000 0.091 0.000 0.862 168 A HN 0.572 nan 8.150 nan 0.000 0.450 169 Q N -0.361 119.449 119.800 0.017 0.000 2.366 169 Q HA -0.243 4.097 4.340 0.000 0.000 0.214 169 Q C 1.975 177.956 176.000 -0.032 0.000 0.994 169 Q CA 1.922 57.725 55.803 0.000 0.000 0.909 169 Q CB -0.228 28.532 28.738 0.037 0.000 0.918 169 Q HN 0.584 nan 8.270 nan 0.000 0.436 170 K N 0.197 120.572 120.400 -0.041 0.000 2.155 170 K HA -0.053 4.267 4.320 0.000 0.000 0.203 170 K C 1.733 178.284 176.600 -0.082 0.000 1.052 170 K CA 0.632 56.888 56.287 -0.051 0.000 0.948 170 K CB 0.102 32.578 32.500 -0.040 0.000 0.728 170 K HN 0.088 nan 8.250 nan 0.000 0.448 171 K N 0.015 120.344 120.400 -0.117 0.000 2.365 171 K HA -0.043 4.277 4.320 0.000 0.000 0.199 171 K C 1.812 178.346 176.600 -0.109 0.000 1.045 171 K CA 0.741 56.959 56.287 -0.114 0.000 0.962 171 K CB 0.143 32.563 32.500 -0.132 0.000 0.759 171 K HN 0.194 nan 8.250 nan 0.000 0.469 172 G N 0.517 109.251 108.800 -0.110 0.000 2.744 172 G HA2 -0.080 3.880 3.960 0.000 0.000 0.211 172 G HA3 -0.080 3.880 3.960 0.000 0.000 0.211 172 G C 1.465 176.280 174.900 -0.141 0.000 1.143 172 G CA 0.623 45.633 45.100 -0.151 0.000 0.788 172 G HN 0.258 nan 8.290 nan 0.000 0.534 173 A N 1.185 123.947 122.820 -0.097 0.000 1.940 173 A HA -0.038 4.282 4.320 0.000 0.000 0.219 173 A C 2.293 179.827 177.584 -0.085 0.000 1.176 173 A CA 1.227 53.218 52.037 -0.076 0.000 0.631 173 A CB -0.310 18.659 19.000 -0.053 0.000 0.814 173 A HN 0.398 nan 8.150 nan 0.000 0.446 174 I N 0.147 120.660 120.570 -0.095 0.000 2.208 174 I HA -0.181 3.989 4.170 0.000 0.000 0.245 174 I C 0.444 176.495 176.117 -0.111 0.000 1.097 174 I CA 0.486 61.735 61.300 -0.086 0.000 1.363 174 I CB -0.574 37.378 38.000 -0.079 0.000 1.051 174 I HN 0.208 nan 8.210 nan 0.000 0.413 175 I N 2.314 122.765 120.570 -0.198 0.000 2.826 175 I HA -0.140 4.030 4.170 0.000 0.000 0.295 175 I C 0.430 176.471 176.117 -0.127 0.000 1.213 175 I CA 0.291 61.438 61.300 -0.255 0.000 1.436 175 I CB -0.208 37.462 38.000 -0.551 0.000 1.348 175 I HN 0.109 nan 8.210 nan 0.000 0.570 176 D N 6.635 127.014 120.400 -0.036 0.000 2.374 176 D HA 0.064 4.704 4.640 0.000 0.000 0.240 176 D C 0.765 177.071 176.300 0.009 0.000 1.229 176 D CA -0.241 53.757 54.000 -0.004 0.000 0.895 176 D CB 0.812 41.623 40.800 0.018 0.000 1.046 176 D HN 0.381 nan 8.370 nan 0.000 0.498 177 K N 2.087 122.479 120.400 -0.014 0.000 2.442 177 K HA -0.120 4.200 4.320 0.000 0.000 0.198 177 K C 1.612 178.234 176.600 0.035 0.000 1.044 177 K CA 0.957 57.245 56.287 0.002 0.000 0.948 177 K CB 0.245 32.739 32.500 -0.011 0.000 0.762 177 K HN 0.532 nan 8.250 nan 0.000 0.472 178 Q N -0.230 119.586 119.800 0.025 0.000 2.269 178 Q HA 0.016 4.356 4.340 0.000 0.000 0.201 178 Q C 1.957 177.976 176.000 0.032 0.000 0.946 178 Q CA 0.620 56.444 55.803 0.035 0.000 0.877 178 Q CB 0.230 28.977 28.738 0.016 0.000 0.963 178 Q HN 0.207 nan 8.270 nan 0.000 0.472 179 R N -0.525 119.959 120.500 -0.026 0.000 2.237 179 R HA 0.055 4.395 4.340 0.000 0.000 0.195 179 R C 0.233 176.392 176.300 -0.236 0.000 0.956 179 R CA 0.385 56.395 56.100 -0.150 0.000 1.029 179 R CB 0.635 30.772 30.300 -0.271 0.000 0.972 179 R HN 0.218 nan 8.270 nan 0.000 0.493 180 H N -1.942 117.204 119.070 0.127 0.000 2.855 180 H HA 0.204 4.760 4.556 0.000 0.000 0.363 180 H C -1.071 174.231 175.328 -0.044 0.000 1.185 180 H CA -0.723 55.408 56.048 0.138 0.000 1.174 180 H CB 1.382 31.277 29.762 0.222 0.000 1.857 180 H HN -0.021 nan 8.280 nan 0.000 0.565 181 H N 1.183 120.068 119.070 -0.308 0.000 2.641 181 H HA 0.305 4.861 4.556 0.000 0.000 0.295 181 H C -1.031 174.119 175.328 -0.296 0.000 1.070 181 H CA -0.450 55.184 56.048 -0.691 0.000 1.257 181 H CB -0.273 28.503 29.762 -1.643 0.000 1.393 181 H HN 0.144 nan 8.280 nan 0.000 0.464 182 V N 7.592 127.396 119.914 -0.183 0.000 2.383 182 V HA 0.268 4.388 4.120 0.000 0.000 0.275 182 V C 0.063 175.953 176.094 -0.341 0.000 1.036 182 V CA -0.590 61.589 62.300 -0.200 0.000 0.889 182 V CB 0.975 32.712 31.823 -0.142 0.000 0.985 182 V HN 0.574 nan 8.190 nan 0.000 0.459 183 L N 5.966 126.964 121.223 -0.374 0.000 2.381 183 L HA 0.648 4.988 4.340 0.000 0.000 0.274 183 L C -0.353 176.382 176.870 -0.224 0.000 0.988 183 L CA -0.709 53.860 54.840 -0.452 0.000 0.824 183 L CB 1.946 43.498 42.059 -0.846 0.000 1.263 183 L HN 0.616 nan 8.230 nan 0.000 0.410 184 K N 2.302 122.705 120.400 0.006 0.000 2.352 184 K HA 1.010 5.330 4.320 0.000 0.000 0.240 184 K C -0.939 175.899 176.600 0.396 0.000 1.017 184 K CA -0.896 55.532 56.287 0.235 0.000 0.851 184 K CB 2.680 35.250 32.500 0.117 0.000 1.261 184 K HN 0.626 nan 8.250 nan 0.000 0.451 185 A N 0.327 123.371 122.820 0.373 0.000 2.549 185 A HA 0.516 4.836 4.320 0.000 0.000 0.291 185 A C -3.063 174.625 177.584 0.173 0.000 1.034 185 A CA -1.283 50.847 52.037 0.154 0.000 0.655 185 A CB 0.667 19.561 19.000 -0.178 0.000 1.299 185 A HN 0.433 nan 8.150 nan 0.000 0.427 186 P HA 0.130 nan 4.420 nan 0.000 0.271 186 P C -0.507 176.865 177.300 0.121 0.000 1.233 186 P CA 0.083 63.244 63.100 0.102 0.000 0.789 186 P CB 0.205 31.932 31.700 0.044 0.000 0.951 187 H N 3.482 122.577 119.070 0.041 0.000 2.732 187 H HA 0.046 4.602 4.556 0.000 0.000 0.351 187 H C -1.291 173.854 175.328 -0.305 0.000 1.090 187 H CA -1.333 54.716 56.048 0.000 0.000 1.431 187 H CB 0.677 30.468 29.762 0.049 0.000 1.447 187 H HN 0.242 nan 8.280 nan 0.000 0.582 188 P HA -0.131 nan 4.420 nan 0.000 0.223 188 P C 0.678 177.662 177.300 -0.528 0.000 1.144 188 P CA 0.507 62.809 63.100 -1.331 0.000 0.783 188 P CB 0.069 30.742 31.700 -1.712 0.000 0.771 189 S N 0.922 116.649 115.700 0.044 0.000 2.558 189 S HA 0.014 4.484 4.470 0.000 0.000 0.287 189 S C -1.175 173.392 174.600 -0.055 0.000 1.321 189 S CA -0.805 57.427 58.200 0.054 0.000 1.048 189 S CB 0.009 63.271 63.200 0.104 0.000 0.844 189 S HN -0.059 nan 8.310 nan 0.000 0.512 190 P HA -0.123 nan 4.420 nan 0.000 0.217 190 P C 1.480 178.834 177.300 0.091 0.000 1.148 190 P CA 0.708 63.838 63.100 0.049 0.000 0.834 190 P CB 0.012 31.764 31.700 0.086 0.000 0.783 191 L N -0.521 120.732 121.223 0.051 0.000 2.191 191 L HA -0.116 4.224 4.340 0.000 0.000 0.212 191 L C 1.706 178.608 176.870 0.054 0.000 1.103 191 L CA 2.271 57.141 54.840 0.050 0.000 0.769 191 L CB -0.623 41.447 42.059 0.020 0.000 0.908 191 L HN 0.016 nan 8.230 nan 0.000 0.438 192 S N -2.811 112.906 115.700 0.028 0.000 2.604 192 S HA 0.350 4.820 4.470 0.000 0.000 0.235 192 S C 1.884 176.460 174.600 -0.039 0.000 1.043 192 S CA 0.071 58.283 58.200 0.020 0.000 0.997 192 S CB -0.158 63.058 63.200 0.025 0.000 0.956 192 S HN 0.315 nan 8.310 nan 0.000 0.535 193 A N 2.979 125.701 122.820 -0.163 0.000 1.903 193 A HA -0.231 4.089 4.320 0.000 0.000 0.219 193 A C 2.002 179.344 177.584 -0.403 0.000 1.191 193 A CA 1.976 53.729 52.037 -0.474 0.000 0.638 193 A CB -1.297 17.214 19.000 -0.815 0.000 0.823 193 A HN 0.732 nan 8.150 nan 0.000 0.451 194 H N -1.047 118.009 119.070 -0.024 0.000 2.524 194 H HA 0.029 4.585 4.556 0.000 0.000 0.282 194 H C 0.896 176.270 175.328 0.077 0.000 1.016 194 H CA 0.859 56.998 56.048 0.152 0.000 1.270 194 H CB 0.043 29.911 29.762 0.177 0.000 1.394 194 H HN 0.287 nan 8.280 nan 0.000 0.568 195 R N 0.445 121.019 120.500 0.124 0.000 2.404 195 R HA 0.104 4.444 4.340 0.000 0.000 0.236 195 R C 1.102 177.423 176.300 0.034 0.000 1.044 195 R CA 0.380 56.525 56.100 0.075 0.000 1.133 195 R CB -0.166 30.169 30.300 0.058 0.000 1.142 195 R HN 0.551 nan 8.270 nan 0.000 0.512 196 G N -0.393 108.414 108.800 0.012 0.000 2.738 196 G HA2 -0.275 3.685 3.960 0.000 0.000 0.195 196 G HA3 -0.275 3.685 3.960 0.000 0.000 0.195 196 G C 0.569 175.385 174.900 -0.140 0.000 1.001 196 G CA -0.144 44.932 45.100 -0.040 0.000 0.759 196 G HN 0.314 nan 8.290 nan 0.000 0.494 197 F N 1.718 121.470 119.950 -0.330 0.000 2.128 197 F HA 0.478 5.005 4.527 0.000 0.000 0.295 197 F C 0.900 176.424 175.800 -0.458 0.000 1.100 197 F CA 0.120 57.794 58.000 -0.544 0.000 1.260 197 F CB -0.056 38.503 39.000 -0.735 0.000 1.009 197 F HN -0.037 nan 8.300 nan 0.000 0.476 198 F N 1.911 121.695 119.950 -0.276 0.000 2.557 198 F HA 0.374 4.901 4.527 0.000 0.000 0.384 198 F C 1.268 176.879 175.800 -0.315 0.000 1.057 198 F CA 0.085 57.899 58.000 -0.309 0.000 1.169 198 F CB -0.122 38.790 39.000 -0.147 0.000 1.070 198 F HN 0.300 nan 8.300 nan 0.000 0.554 199 G N 1.847 110.550 108.800 -0.162 0.000 2.164 199 G HA2 -0.249 3.711 3.960 0.000 0.000 0.212 199 G HA3 -0.249 3.711 3.960 0.000 0.000 0.212 199 G C 0.596 175.355 174.900 -0.236 0.000 1.031 199 G CA -0.084 44.924 45.100 -0.154 0.000 0.730 199 G HN 0.972 nan 8.290 nan 0.000 0.501 200 C N -1.859 117.180 119.300 -0.435 0.000 2.735 200 C HA 0.421 4.881 4.460 0.000 0.000 0.271 200 C C 1.678 176.518 174.990 -0.251 0.000 1.281 200 C CA 0.281 59.029 59.018 -0.450 0.000 1.719 200 C CB -0.572 26.581 27.740 -0.979 0.000 2.024 200 C HN 0.718 nan 8.230 nan 0.000 0.566 201 N N 1.008 119.556 118.700 -0.255 0.000 2.713 201 N HA -0.235 4.505 4.740 0.000 0.000 0.251 201 N C 0.570 176.053 175.510 -0.046 0.000 1.117 201 N CA 1.083 54.071 53.050 -0.103 0.000 0.770 201 N CB -1.631 36.838 38.487 -0.029 0.000 1.137 201 N HN 0.780 nan 8.380 nan 0.000 0.566 202 H N -1.339 117.516 119.070 -0.358 0.000 2.390 202 H HA -0.173 4.383 4.556 0.000 0.000 0.298 202 H C 1.563 176.683 175.328 -0.347 0.000 1.106 202 H CA 1.739 57.563 56.048 -0.373 0.000 1.297 202 H CB -0.081 29.388 29.762 -0.489 0.000 1.375 202 H HN 0.259 nan 8.280 nan 0.000 0.509 203 F N -0.105 119.745 119.950 -0.167 0.000 2.146 203 F HA -0.176 4.351 4.527 0.000 0.000 0.298 203 F C 2.480 178.285 175.800 0.007 0.000 1.096 203 F CA 0.636 58.404 58.000 -0.386 0.000 1.275 203 F CB -0.694 37.777 39.000 -0.881 0.000 1.008 203 F HN -0.063 nan 8.300 nan 0.000 0.480 204 V N -0.482 119.535 119.914 0.172 0.000 2.283 204 V HA -0.221 3.899 4.120 0.000 0.000 0.243 204 V C 2.327 178.530 176.094 0.181 0.000 1.039 204 V CA 1.114 63.523 62.300 0.181 0.000 1.016 204 V CB -0.708 31.182 31.823 0.111 0.000 0.650 204 V HN 0.146 nan 8.190 nan 0.000 0.449 205 L N 0.849 122.154 121.223 0.136 0.000 2.079 205 L HA -0.150 4.190 4.340 0.000 0.000 0.210 205 L C 2.656 179.660 176.870 0.223 0.000 1.081 205 L CA 2.244 57.179 54.840 0.158 0.000 0.752 205 L CB -1.574 40.542 42.059 0.095 0.000 0.896 205 L HN 0.305 nan 8.230 nan 0.000 0.433 206 A N -0.520 122.409 122.820 0.183 0.000 1.908 206 A HA -0.242 4.078 4.320 0.000 0.000 0.218 206 A C 2.261 180.031 177.584 0.310 0.000 1.181 206 A CA 2.045 54.216 52.037 0.223 0.000 0.627 206 A CB -0.605 18.546 19.000 0.251 0.000 0.818 206 A HN 0.482 nan 8.150 nan 0.000 0.445 207 N N -0.565 118.318 118.700 0.304 0.000 2.171 207 N HA -0.110 4.630 4.740 0.000 0.000 0.184 207 N C 1.973 177.604 175.510 0.202 0.000 1.021 207 N CA 1.330 54.522 53.050 0.236 0.000 0.854 207 N CB -0.404 38.224 38.487 0.235 0.000 0.994 207 N HN 0.648 nan 8.380 nan 0.000 0.426 208 Q N -0.327 119.599 119.800 0.210 0.000 2.045 208 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 208 Q C 1.936 178.044 176.000 0.180 0.000 0.991 208 Q CA 1.249 57.152 55.803 0.167 0.000 0.851 208 Q CB -0.340 28.499 28.738 0.168 0.000 0.911 208 Q HN 0.537 nan 8.270 nan 0.000 0.418 209 W N 1.580 122.922 121.300 0.071 0.000 2.318 209 W HA -0.260 4.400 4.660 0.000 0.000 0.313 209 W C 1.506 178.039 176.519 0.024 0.000 1.221 209 W CA 1.388 58.754 57.345 0.034 0.000 1.266 209 W CB -0.484 29.041 29.460 0.109 0.000 1.150 209 W HN 0.194 nan 8.180 nan 0.000 0.496 210 L N 0.592 121.967 121.223 0.254 0.000 1.970 210 L HA -0.270 4.070 4.340 0.000 0.000 0.212 210 L C 2.702 179.556 176.870 -0.027 0.000 1.071 210 L CA 2.081 56.987 54.840 0.111 0.000 0.751 210 L CB -1.151 40.990 42.059 0.137 0.000 0.889 210 L HN -0.029 nan 8.230 nan 0.000 0.432 211 E N -0.096 120.105 120.200 0.002 0.000 2.033 211 E HA -0.340 4.010 4.350 0.000 0.000 0.199 211 E C 2.024 178.578 176.600 -0.076 0.000 1.011 211 E CA 1.581 57.966 56.400 -0.025 0.000 0.815 211 E CB -0.277 29.426 29.700 0.005 0.000 0.755 211 E HN 0.463 nan 8.360 nan 0.000 0.451 212 Q N 0.753 120.495 119.800 -0.097 0.000 2.615 212 Q HA -0.142 4.198 4.340 0.000 0.000 0.220 212 Q C 0.962 176.817 176.000 -0.241 0.000 0.981 212 Q CA 0.683 56.398 55.803 -0.145 0.000 0.939 212 Q CB 0.118 28.773 28.738 -0.137 0.000 0.982 212 Q HN 0.053 nan 8.270 nan 0.000 0.550 213 R N -1.565 118.784 120.500 -0.252 0.000 2.629 213 R HA 0.137 4.477 4.340 0.000 0.000 0.408 213 R C 0.398 176.603 176.300 -0.158 0.000 1.057 213 R CA 0.421 56.349 56.100 -0.287 0.000 1.119 213 R CB 0.888 30.913 30.300 -0.458 0.000 1.403 213 R HN 0.381 nan 8.270 nan 0.000 0.576 214 G N 1.349 110.082 108.800 -0.112 0.000 2.168 214 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 214 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 214 G C -0.054 174.816 174.900 -0.050 0.000 0.997 214 G CA 0.409 45.468 45.100 -0.070 0.000 0.708 214 G HN 0.251 nan 8.290 nan 0.000 0.520 215 E N 0.814 120.985 120.200 -0.048 0.000 2.242 215 E HA 0.448 4.798 4.350 0.000 0.000 0.275 215 E C 0.527 177.117 176.600 -0.016 0.000 1.002 215 E CA -0.004 56.382 56.400 -0.022 0.000 0.841 215 E CB 1.060 30.759 29.700 -0.001 0.000 1.109 215 E HN 0.314 nan 8.360 nan 0.000 0.394 216 T N 1.778 116.322 114.554 -0.017 0.000 2.779 216 T HA 0.283 4.633 4.350 0.000 0.000 0.296 216 T C -2.193 172.486 174.700 -0.034 0.000 0.938 216 T CA -1.500 60.587 62.100 -0.022 0.000 1.119 216 T CB 0.442 69.295 68.868 -0.025 0.000 0.891 216 T HN 0.095 nan 8.240 nan 0.000 0.526 217 P HA 0.157 nan 4.420 nan 0.000 0.273 217 P C -0.174 177.033 177.300 -0.155 0.000 1.252 217 P CA -0.481 62.586 63.100 -0.056 0.000 0.809 217 P CB 0.411 32.101 31.700 -0.017 0.000 1.017 218 I N 0.561 120.946 120.570 -0.307 0.000 2.412 218 I HA 0.170 4.340 4.170 0.000 0.000 0.296 218 I C 0.179 175.951 176.117 -0.575 0.000 0.987 218 I CA -0.429 60.526 61.300 -0.574 0.000 1.180 218 I CB 1.263 38.568 38.000 -1.158 0.000 1.340 218 I HN 0.259 nan 8.210 nan 0.000 0.455 219 D N 5.231 125.416 120.400 -0.358 0.000 2.441 219 D HA 0.106 4.746 4.640 0.000 0.000 0.221 219 D C 0.719 176.976 176.300 -0.072 0.000 1.156 219 D CA -0.259 53.663 54.000 -0.131 0.000 0.896 219 D CB 0.287 41.091 40.800 0.007 0.000 1.028 219 D HN 0.366 nan 8.370 nan 0.000 0.509 220 W N 2.639 123.958 121.300 0.032 0.000 2.538 220 W HA -0.060 4.600 4.660 0.000 0.000 0.254 220 W C 1.244 178.058 176.519 0.492 0.000 1.249 220 W CA -0.479 56.873 57.345 0.013 0.000 1.253 220 W CB -0.147 29.111 29.460 -0.336 0.000 1.130 220 W HN 0.322 nan 8.180 nan 0.000 0.618 221 M N 3.390 123.396 119.600 0.678 0.000 2.194 221 M HA 0.178 4.658 4.480 0.000 0.000 0.347 221 M C -2.082 174.515 176.300 0.496 0.000 1.439 221 M CA -1.946 53.770 55.300 0.694 0.000 1.131 221 M CB 0.371 33.199 32.600 0.381 0.000 1.733 221 M HN -0.347 nan 8.290 nan 0.000 0.467 222 P HA 0.124 nan 4.420 nan 0.000 0.271 222 P C -1.209 176.250 177.300 0.265 0.000 1.216 222 P CA -0.202 63.057 63.100 0.265 0.000 0.771 222 P CB 0.762 32.507 31.700 0.075 0.000 0.864 223 V N 4.347 124.412 119.914 0.252 0.000 2.680 223 V HA 0.223 4.343 4.120 0.000 0.000 0.309 223 V C 0.224 176.413 176.094 0.157 0.000 1.052 223 V CA -0.937 61.480 62.300 0.195 0.000 0.908 223 V CB 2.032 33.931 31.823 0.125 0.000 1.001 223 V HN 0.369 nan 8.190 nan 0.000 0.431 224 L N 7.523 128.767 121.223 0.036 0.000 2.278 224 L HA 0.489 4.829 4.340 0.000 0.000 0.287 224 L C -1.883 174.950 176.870 -0.061 0.000 1.072 224 L CA -0.914 53.855 54.840 -0.118 0.000 0.819 224 L CB 0.685 42.555 42.059 -0.314 0.000 1.176 224 L HN 0.524 nan 8.230 nan 0.000 0.435 225 P HA 0.662 nan 4.420 nan 0.000 0.277 225 P C -1.600 175.657 177.300 -0.073 0.000 1.276 225 P CA -0.707 62.377 63.100 -0.028 0.000 0.788 225 P CB 0.871 32.574 31.700 0.004 0.000 1.114 226 A N -1.863 120.928 122.820 -0.049 0.000 2.573 226 A HA 0.684 5.004 4.320 0.000 0.000 0.299 226 A C -0.819 176.748 177.584 -0.028 0.000 1.060 226 A CA 0.260 52.266 52.037 -0.052 0.000 0.736 226 A CB 0.545 19.512 19.000 -0.054 0.000 1.280 226 A HN 0.746 nan 8.150 nan 0.000 0.401 227 E N 0.000 120.186 120.200 -0.023 0.000 2.725 227 E HA 0.000 4.350 4.350 0.000 0.000 0.291 227 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 227 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440