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 1ixm_1_A DATA FIRST_RESID 13 DATA SEQUENCE SDTALTNELI HLLGHSRHDW MNKLQLIKGN LSLQKYDRVF EMIEEMVIDA DATA SEQUENCE KHESKLSNLK TPHLAFDFLT FNWKTHYMTL EYEVLGEIKD LSAYDQKLAK DATA SEQUENCE LMRKLFHLFD QAVSRESENH LTVSLQTDHP DRQLILYLDF HGAFADPSAF DATA SEQUENCE XXXXXXXXXX XDIMRFEITS HECLIEIGL 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.605 174.600 0.008 0.000 1.055 13 S CA 0.000 58.204 58.200 0.007 0.000 1.107 13 S CB 0.000 nan 63.200 nan 0.000 0.593 14 D N -1.306 119.100 120.400 0.009 0.000 3.171 14 D HA 0.372 5.012 4.640 -0.000 0.000 0.125 14 D C 1.507 177.813 176.300 0.011 0.000 1.374 14 D CA 0.855 54.860 54.000 0.009 0.000 1.496 14 D CB 0.061 40.865 40.800 0.007 0.000 1.853 14 D HN 0.446 nan 8.370 nan 0.000 0.273 15 T N 0.228 114.787 114.554 0.009 0.000 2.720 15 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 15 T C 1.769 176.477 174.700 0.012 0.000 1.037 15 T CA 1.712 63.818 62.100 0.009 0.000 1.144 15 T CB -0.574 68.298 68.868 0.007 0.000 0.864 15 T HN 0.325 nan 8.240 nan 0.000 0.444 16 A N 1.616 124.444 122.820 0.013 0.000 1.859 16 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 16 A C 2.269 179.867 177.584 0.022 0.000 1.209 16 A CA 1.946 53.993 52.037 0.016 0.000 0.639 16 A CB -1.165 17.843 19.000 0.013 0.000 0.835 16 A HN 0.414 nan 8.150 nan 0.000 0.450 17 L N -0.318 120.919 121.223 0.022 0.000 2.013 17 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 17 L C 2.562 179.453 176.870 0.036 0.000 1.073 17 L CA 2.965 57.822 54.840 0.029 0.000 0.753 17 L CB -1.064 41.009 42.059 0.023 0.000 0.890 17 L HN 0.455 nan 8.230 nan 0.000 0.432 18 T N -1.153 113.418 114.554 0.027 0.000 2.720 18 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 18 T C 1.878 176.593 174.700 0.024 0.000 1.037 18 T CA 1.653 63.769 62.100 0.026 0.000 1.144 18 T CB -0.689 68.190 68.868 0.018 0.000 0.864 18 T HN 0.503 nan 8.240 nan 0.000 0.444 19 N N 0.407 119.119 118.700 0.021 0.000 2.354 19 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 19 N C 1.895 177.420 175.510 0.025 0.000 1.021 19 N CA 1.030 54.089 53.050 0.016 0.000 0.887 19 N CB -0.187 38.307 38.487 0.011 0.000 0.974 19 N HN 0.474 nan 8.380 nan 0.000 0.437 20 E N 0.679 120.904 120.200 0.042 0.000 2.046 20 E HA 0.096 4.446 4.350 -0.000 0.000 0.190 20 E C 2.101 178.750 176.600 0.082 0.000 0.982 20 E CA 0.966 57.407 56.400 0.068 0.000 0.800 20 E CB -0.498 29.250 29.700 0.080 0.000 0.756 20 E HN 0.506 nan 8.360 nan 0.000 0.449 21 L N -0.197 121.072 121.223 0.077 0.000 2.042 21 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 21 L C 2.560 179.460 176.870 0.049 0.000 1.076 21 L CA 1.021 55.910 54.840 0.083 0.000 0.749 21 L CB -0.401 41.700 42.059 0.070 0.000 0.893 21 L HN 0.160 nan 8.230 nan 0.000 0.432 22 I N -0.524 120.061 120.570 0.025 0.000 2.394 22 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 22 I C 2.985 179.083 176.117 -0.031 0.000 1.136 22 I CA 1.693 62.991 61.300 -0.004 0.000 1.425 22 I CB -1.720 36.277 38.000 -0.006 0.000 1.079 22 I HN 0.636 nan 8.210 nan 0.000 0.425 23 H N -0.825 118.234 119.070 -0.019 0.000 2.403 23 H HA 0.100 4.656 4.556 -0.000 0.000 0.298 23 H C 2.208 177.508 175.328 -0.047 0.000 1.059 23 H CA 1.627 57.646 56.048 -0.048 0.000 1.363 23 H CB -0.385 29.376 29.762 -0.001 0.000 1.410 23 H HN 0.456 nan 8.280 nan 0.000 0.528 24 L N -0.114 121.115 121.223 0.010 0.000 2.072 24 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 24 L C 2.625 179.357 176.870 -0.229 0.000 1.079 24 L CA 0.845 55.654 54.840 -0.052 0.000 0.752 24 L CB -0.277 41.848 42.059 0.109 0.000 0.906 24 L HN 0.392 nan 8.230 nan 0.000 0.436 25 L N -0.380 120.782 121.223 -0.102 0.000 2.265 25 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 25 L C 2.461 179.239 176.870 -0.153 0.000 1.117 25 L CA 0.963 55.746 54.840 -0.095 0.000 0.782 25 L CB -0.865 41.179 42.059 -0.024 0.000 0.914 25 L HN 0.310 nan 8.230 nan 0.000 0.441 26 G N -1.651 107.030 108.800 -0.199 0.000 2.464 26 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 26 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 26 G C 1.163 175.861 174.900 -0.337 0.000 1.138 26 G CA 0.184 45.145 45.100 -0.231 0.000 0.793 26 G HN 0.387 nan 8.290 nan 0.000 0.539 27 H N -0.133 118.615 119.070 -0.536 0.000 2.333 27 H HA 0.006 4.562 4.556 -0.000 0.000 0.302 27 H C 2.924 177.877 175.328 -0.625 0.000 1.075 27 H CA 1.456 57.019 56.048 -0.809 0.000 1.348 27 H CB 0.146 28.910 29.762 -1.662 0.000 1.393 27 H HN 0.379 nan 8.280 nan 0.000 0.509 28 S N 0.198 115.578 115.700 -0.532 0.000 2.374 28 S HA -0.244 4.225 4.470 -0.000 0.000 0.227 28 S C 2.217 176.833 174.600 0.025 0.000 1.037 28 S CA 1.636 59.828 58.200 -0.013 0.000 1.024 28 S CB -0.137 63.102 63.200 0.066 0.000 0.861 28 S HN 0.355 nan 8.310 nan 0.000 0.456 29 R N -0.199 120.274 120.500 -0.045 0.000 2.073 29 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 29 R C 2.502 178.808 176.300 0.009 0.000 1.134 29 R CA 1.793 57.884 56.100 -0.016 0.000 0.952 29 R CB -0.732 29.544 30.300 -0.040 0.000 0.850 29 R HN 0.667 nan 8.270 nan 0.000 0.433 30 H N 0.372 119.391 119.070 -0.086 0.000 2.319 30 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 30 H C 1.062 176.396 175.328 0.010 0.000 1.097 30 H CA 2.169 58.186 56.048 -0.051 0.000 1.285 30 H CB 0.044 29.759 29.762 -0.077 0.000 1.368 30 H HN 0.309 nan 8.280 nan 0.000 0.495 31 D N -0.501 119.937 120.400 0.064 0.000 2.092 31 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 31 D C 2.616 178.909 176.300 -0.011 0.000 0.994 31 D CA 1.805 55.842 54.000 0.062 0.000 0.828 31 D CB -1.297 39.648 40.800 0.240 0.000 0.963 31 D HN 0.697 nan 8.370 nan 0.000 0.450 32 W N 1.153 122.462 121.300 0.015 0.000 2.425 32 W HA -0.005 4.655 4.660 -0.000 0.000 0.277 32 W C 2.361 178.853 176.519 -0.045 0.000 1.231 32 W CA 0.649 57.993 57.345 -0.002 0.000 1.248 32 W CB -0.892 28.579 29.460 0.018 0.000 1.117 32 W HN -0.134 nan 8.180 nan 0.000 0.568 33 M N 0.631 120.183 119.600 -0.080 0.000 2.067 33 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 33 M C 1.733 177.954 176.300 -0.132 0.000 1.069 33 M CA 1.821 57.060 55.300 -0.102 0.000 1.117 33 M CB -1.980 30.548 32.600 -0.120 0.000 1.334 33 M HN 0.545 nan 8.290 nan 0.000 0.407 34 N N -0.105 118.465 118.700 -0.218 0.000 2.149 34 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 34 N C 1.659 177.107 175.510 -0.102 0.000 1.019 34 N CA 1.183 54.120 53.050 -0.189 0.000 0.857 34 N CB -0.040 38.294 38.487 -0.255 0.000 0.997 34 N HN 0.348 nan 8.380 nan 0.000 0.426 35 K N 0.725 121.079 120.400 -0.077 0.000 2.057 35 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 35 K C 1.870 178.441 176.600 -0.049 0.000 1.049 35 K CA 0.844 57.102 56.287 -0.049 0.000 0.931 35 K CB -0.068 32.415 32.500 -0.028 0.000 0.714 35 K HN 0.161 nan 8.250 nan 0.000 0.440 36 L N 0.585 121.777 121.223 -0.051 0.000 2.141 36 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 36 L C 3.076 179.916 176.870 -0.051 0.000 1.094 36 L CA 1.629 56.440 54.840 -0.047 0.000 0.763 36 L CB -0.834 41.200 42.059 -0.042 0.000 0.908 36 L HN 0.375 nan 8.230 nan 0.000 0.437 37 Q N 0.320 120.086 119.800 -0.058 0.000 2.119 37 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 37 Q C 2.119 178.088 176.000 -0.051 0.000 0.972 37 Q CA 1.523 57.294 55.803 -0.053 0.000 0.847 37 Q CB -0.873 27.830 28.738 -0.058 0.000 0.903 37 Q HN 0.542 nan 8.270 nan 0.000 0.433 38 L N -0.362 120.829 121.223 -0.053 0.000 2.046 38 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 38 L C 2.671 179.509 176.870 -0.054 0.000 1.077 38 L CA 1.316 56.126 54.840 -0.051 0.000 0.747 38 L CB -0.313 41.717 42.059 -0.048 0.000 0.896 38 L HN 0.423 nan 8.230 nan 0.000 0.432 39 I N 0.184 120.721 120.570 -0.055 0.000 2.142 39 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 39 I C 3.143 179.220 176.117 -0.066 0.000 1.078 39 I CA 1.705 62.968 61.300 -0.062 0.000 1.343 39 I CB -0.585 37.377 38.000 -0.062 0.000 1.046 39 I HN 0.208 nan 8.210 nan 0.000 0.405 40 K N 1.032 121.397 120.400 -0.058 0.000 2.103 40 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 40 K C 2.134 178.696 176.600 -0.063 0.000 1.048 40 K CA 1.630 57.884 56.287 -0.055 0.000 0.930 40 K CB -1.943 30.531 32.500 -0.044 0.000 0.716 40 K HN 0.584 nan 8.250 nan 0.000 0.444 41 G N 0.786 109.550 108.800 -0.061 0.000 2.422 41 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 41 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 41 G C 1.655 176.506 174.900 -0.081 0.000 1.146 41 G CA 0.845 45.907 45.100 -0.063 0.000 0.769 41 G HN 0.635 nan 8.290 nan 0.000 0.547 42 N N 0.004 118.651 118.700 -0.088 0.000 2.446 42 N HA 0.048 4.788 4.740 -0.000 0.000 0.179 42 N C 1.892 177.298 175.510 -0.174 0.000 1.054 42 N CA 0.040 53.023 53.050 -0.111 0.000 0.905 42 N CB 0.120 38.555 38.487 -0.086 0.000 0.973 42 N HN 0.125 nan 8.380 nan 0.000 0.448 43 L N 1.523 122.652 121.223 -0.156 0.000 2.072 43 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 43 L C 2.815 179.554 176.870 -0.219 0.000 1.079 43 L CA 1.347 56.065 54.840 -0.203 0.000 0.752 43 L CB -1.565 40.442 42.059 -0.086 0.000 0.906 43 L HN 0.159 nan 8.230 nan 0.000 0.436 44 S N 0.399 116.017 115.700 -0.136 0.000 2.353 44 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 44 S C 1.815 176.341 174.600 -0.124 0.000 1.035 44 S CA 2.262 60.400 58.200 -0.105 0.000 1.025 44 S CB -0.967 62.190 63.200 -0.072 0.000 0.902 44 S HN 0.246 nan 8.310 nan 0.000 0.440 45 L N 0.839 121.983 121.223 -0.131 0.000 2.801 45 L HA 0.402 4.742 4.340 -0.000 0.000 0.250 45 L C 1.079 177.836 176.870 -0.188 0.000 1.222 45 L CA 1.074 55.839 54.840 -0.125 0.000 1.054 45 L CB -2.097 39.905 42.059 -0.095 0.000 1.330 45 L HN 0.585 nan 8.230 nan 0.000 0.426 46 Q N -1.480 118.140 119.800 -0.301 0.000 2.375 46 Q HA -0.309 4.031 4.340 -0.000 0.000 0.242 46 Q C 1.159 176.788 176.000 -0.618 0.000 0.956 46 Q CA 1.259 56.744 55.803 -0.530 0.000 1.163 46 Q CB -1.907 26.674 28.738 -0.262 0.000 1.680 46 Q HN 1.011 nan 8.270 nan 0.000 0.547 47 K N 0.129 120.289 120.400 -0.400 0.000 2.518 47 K HA 0.189 4.509 4.320 -0.000 0.000 0.244 47 K C 0.142 176.676 176.600 -0.110 0.000 1.232 47 K CA -0.046 56.126 56.287 -0.192 0.000 1.189 47 K CB -0.832 31.604 32.500 -0.106 0.000 1.737 47 K HN 0.251 nan 8.250 nan 0.000 0.333 48 Y N 1.218 121.540 120.300 0.036 0.000 2.181 48 Y HA -0.339 4.211 4.550 -0.000 0.000 0.284 48 Y C 2.388 178.394 175.900 0.177 0.000 1.179 48 Y CA 2.161 60.300 58.100 0.066 0.000 1.179 48 Y CB -0.139 38.397 38.460 0.126 0.000 0.973 48 Y HN 0.781 nan 8.280 nan 0.000 0.519 49 D N -0.034 120.570 120.400 0.340 0.000 2.117 49 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 49 D C 2.352 178.781 176.300 0.215 0.000 0.982 49 D CA 1.679 55.858 54.000 0.297 0.000 0.828 49 D CB -0.687 40.212 40.800 0.165 0.000 0.967 49 D HN 0.355 nan 8.370 nan 0.000 0.464 50 R N 1.284 121.853 120.500 0.116 0.000 2.152 50 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 50 R C 2.694 179.022 176.300 0.046 0.000 1.117 50 R CA 1.311 57.446 56.100 0.059 0.000 0.981 50 R CB -1.615 28.692 30.300 0.012 0.000 0.870 50 R HN 0.288 nan 8.270 nan 0.000 0.451 51 V N -0.216 119.717 119.914 0.030 0.000 2.323 51 V HA -0.090 4.030 4.120 -0.000 0.000 0.244 51 V C 2.298 178.358 176.094 -0.057 0.000 1.041 51 V CA 1.541 63.807 62.300 -0.057 0.000 1.025 51 V CB -0.703 31.036 31.823 -0.139 0.000 0.656 51 V HN 0.518 nan 8.190 nan 0.000 0.451 52 F N 0.725 120.701 119.950 0.043 0.000 2.216 52 F HA -0.113 4.413 4.527 -0.000 0.000 0.300 52 F C 2.488 178.297 175.800 0.015 0.000 1.085 52 F CA 1.484 59.501 58.000 0.027 0.000 1.326 52 F CB -0.475 38.541 39.000 0.026 0.000 1.027 52 F HN 0.201 nan 8.300 nan 0.000 0.497 53 E N -0.167 120.150 120.200 0.195 0.000 2.077 53 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 53 E C 2.287 178.924 176.600 0.061 0.000 0.989 53 E CA 1.296 57.759 56.400 0.104 0.000 0.800 53 E CB -0.301 29.442 29.700 0.071 0.000 0.746 53 E HN 0.452 nan 8.360 nan 0.000 0.452 54 M N 0.523 120.148 119.600 0.041 0.000 2.067 54 M HA -0.184 4.295 4.480 -0.000 0.000 0.260 54 M C 2.419 178.727 176.300 0.013 0.000 1.069 54 M CA 1.488 56.795 55.300 0.011 0.000 1.117 54 M CB -0.281 32.312 32.600 -0.012 0.000 1.334 54 M HN 0.114 nan 8.290 nan 0.000 0.407 55 I N 0.277 120.857 120.570 0.016 0.000 2.208 55 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 55 I C 2.882 179.021 176.117 0.037 0.000 1.097 55 I CA 1.846 63.156 61.300 0.016 0.000 1.363 55 I CB -1.093 36.913 38.000 0.010 0.000 1.051 55 I HN 0.426 nan 8.210 nan 0.000 0.413 56 E N 1.183 121.419 120.200 0.060 0.000 2.085 56 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 56 E C 2.167 178.785 176.600 0.031 0.000 0.994 56 E CA 1.972 58.403 56.400 0.051 0.000 0.801 56 E CB -1.237 28.498 29.700 0.058 0.000 0.743 56 E HN 0.707 nan 8.360 nan 0.000 0.453 57 E N 0.135 120.351 120.200 0.025 0.000 2.072 57 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 57 E C 2.108 178.715 176.600 0.011 0.000 0.985 57 E CA 1.384 57.794 56.400 0.016 0.000 0.801 57 E CB -0.605 29.098 29.700 0.005 0.000 0.750 57 E HN 0.684 nan 8.360 nan 0.000 0.452 58 M N 0.303 119.908 119.600 0.008 0.000 2.279 58 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 58 M C 2.412 178.718 176.300 0.010 0.000 1.062 58 M CA 1.035 56.339 55.300 0.006 0.000 1.099 58 M CB 0.043 32.646 32.600 0.005 0.000 1.394 58 M HN 0.280 nan 8.290 nan 0.000 0.426 59 V N -0.501 119.420 119.914 0.011 0.000 2.453 59 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 59 V C 2.411 178.499 176.094 -0.011 0.000 1.048 59 V CA 1.304 63.608 62.300 0.005 0.000 1.049 59 V CB -0.577 31.253 31.823 0.012 0.000 0.672 59 V HN 0.339 nan 8.190 nan 0.000 0.457 60 I N 0.903 121.470 120.570 -0.004 0.000 2.202 60 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 60 I C 2.750 178.868 176.117 0.001 0.000 1.091 60 I CA 1.509 62.800 61.300 -0.014 0.000 1.368 60 I CB -1.717 36.312 38.000 0.049 0.000 1.058 60 I HN 0.709 nan 8.210 nan 0.000 0.410 61 D N 0.171 120.592 120.400 0.034 0.000 2.144 61 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 61 D C 2.228 178.535 176.300 0.013 0.000 0.984 61 D CA 1.515 55.528 54.000 0.022 0.000 0.834 61 D CB -0.489 40.294 40.800 -0.028 0.000 0.955 61 D HN 0.589 nan 8.370 nan 0.000 0.465 62 A N 0.308 123.135 122.820 0.012 0.000 1.930 62 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 62 A C 2.132 179.722 177.584 0.011 0.000 1.175 62 A CA 2.111 54.166 52.037 0.030 0.000 0.627 62 A CB -0.409 18.607 19.000 0.026 0.000 0.815 62 A HN 0.448 nan 8.150 nan 0.000 0.443 63 K N -1.047 119.314 120.400 -0.066 0.000 2.063 63 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 63 K C 1.833 178.345 176.600 -0.145 0.000 1.048 63 K CA 1.644 57.847 56.287 -0.141 0.000 0.928 63 K CB -0.342 32.001 32.500 -0.263 0.000 0.713 63 K HN 0.611 nan 8.250 nan 0.000 0.442 64 H N 0.236 119.345 119.070 0.064 0.000 2.462 64 H HA -0.069 4.487 4.556 -0.000 0.000 0.292 64 H C 1.884 177.368 175.328 0.260 0.000 1.049 64 H CA 1.257 57.382 56.048 0.128 0.000 1.334 64 H CB 0.183 29.971 29.762 0.044 0.000 1.404 64 H HN 0.480 nan 8.280 nan 0.000 0.544 65 E N 0.649 121.035 120.200 0.310 0.000 2.152 65 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 65 E C 2.453 179.172 176.600 0.198 0.000 0.983 65 E CA 0.883 57.484 56.400 0.336 0.000 0.818 65 E CB 0.182 30.027 29.700 0.242 0.000 0.758 65 E HN 0.497 nan 8.360 nan 0.000 0.467 66 S N 1.307 117.084 115.700 0.128 0.000 2.357 66 S HA -0.138 4.332 4.470 -0.000 0.000 0.221 66 S C 1.929 176.582 174.600 0.088 0.000 1.031 66 S CA 1.124 59.376 58.200 0.086 0.000 0.982 66 S CB -0.235 62.994 63.200 0.049 0.000 0.853 66 S HN 0.044 nan 8.310 nan 0.000 0.458 67 K N -0.084 120.377 120.400 0.101 0.000 2.074 67 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 67 K C 1.985 178.651 176.600 0.109 0.000 1.048 67 K CA 1.517 57.868 56.287 0.107 0.000 0.926 67 K CB -0.369 32.220 32.500 0.148 0.000 0.713 67 K HN 0.397 nan 8.250 nan 0.000 0.444 68 L N 0.820 122.128 121.223 0.143 0.000 2.093 68 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 68 L C 2.076 178.964 176.870 0.030 0.000 1.085 68 L CA 1.547 56.431 54.840 0.073 0.000 0.755 68 L CB -0.231 41.857 42.059 0.047 0.000 0.904 68 L HN -0.012 nan 8.230 nan 0.000 0.435 69 S N -0.829 114.906 115.700 0.058 0.000 2.423 69 S HA -0.145 4.324 4.470 -0.000 0.000 0.231 69 S C 1.553 176.171 174.600 0.030 0.000 1.014 69 S CA 1.331 59.558 58.200 0.045 0.000 0.965 69 S CB -0.394 62.845 63.200 0.066 0.000 0.785 69 S HN 0.583 nan 8.310 nan 0.000 0.495 70 N N 0.570 119.291 118.700 0.035 0.000 2.214 70 N HA 0.325 5.065 4.740 -0.000 0.000 0.214 70 N C 0.950 176.474 175.510 0.022 0.000 1.132 70 N CA -0.091 52.975 53.050 0.026 0.000 0.856 70 N CB 0.092 38.598 38.487 0.031 0.000 1.020 70 N HN 0.370 nan 8.380 nan 0.000 0.509 71 L N 0.362 121.596 121.223 0.019 0.000 2.610 71 L HA 0.148 4.488 4.340 -0.000 0.000 0.232 71 L C 1.788 178.662 176.870 0.007 0.000 1.149 71 L CA 0.634 55.484 54.840 0.017 0.000 0.872 71 L CB -0.840 41.225 42.059 0.011 0.000 0.992 71 L HN 0.382 nan 8.230 nan 0.000 0.447 72 K N -0.545 119.853 120.400 -0.005 0.000 3.069 72 K HA -0.241 4.079 4.320 -0.000 0.000 0.267 72 K C 0.424 177.006 176.600 -0.031 0.000 1.082 72 K CA 1.468 57.744 56.287 -0.018 0.000 0.782 72 K CB -3.113 29.382 32.500 -0.008 0.000 1.230 72 K HN 0.597 nan 8.250 nan 0.000 0.488 73 T N -1.676 112.853 114.554 -0.042 0.000 3.332 73 T HA 0.792 5.142 4.350 -0.000 0.000 0.385 73 T C -0.436 174.207 174.700 -0.094 0.000 1.695 73 T CA 0.160 62.226 62.100 -0.056 0.000 1.397 73 T CB 0.965 69.800 68.868 -0.055 0.000 1.100 73 T HN 0.522 nan 8.240 nan 0.000 0.669 74 P HA -0.103 nan 4.420 nan 0.000 0.215 74 P C 1.439 178.620 177.300 -0.198 0.000 1.157 74 P CA 1.502 64.471 63.100 -0.218 0.000 0.863 74 P CB -0.227 31.245 31.700 -0.379 0.000 0.787 75 H N -1.827 117.246 119.070 0.005 0.000 2.372 75 H HA 0.031 4.587 4.556 -0.000 0.000 0.301 75 H C 2.196 177.550 175.328 0.044 0.000 1.065 75 H CA 1.104 57.172 56.048 0.035 0.000 1.364 75 H CB -0.472 29.291 29.762 0.003 0.000 1.406 75 H HN 0.173 nan 8.280 nan 0.000 0.521 76 L N 0.939 122.176 121.223 0.023 0.000 2.012 76 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 76 L C 2.400 179.087 176.870 -0.305 0.000 1.073 76 L CA 1.718 56.430 54.840 -0.213 0.000 0.748 76 L CB -0.680 41.141 42.059 -0.396 0.000 0.891 76 L HN 0.291 nan 8.230 nan 0.000 0.431 77 A N -0.811 121.898 122.820 -0.185 0.000 1.858 77 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 77 A C 2.266 179.856 177.584 0.010 0.000 1.190 77 A CA 1.911 53.871 52.037 -0.129 0.000 0.617 77 A CB -1.297 17.668 19.000 -0.058 0.000 0.827 77 A HN 0.558 nan 8.150 nan 0.000 0.443 78 F N 1.482 121.416 119.950 -0.026 0.000 2.065 78 F HA -0.284 4.243 4.527 0.000 0.000 0.298 78 F C 1.867 177.712 175.800 0.075 0.000 1.112 78 F CA 2.463 60.485 58.000 0.036 0.000 1.212 78 F CB -0.305 38.731 39.000 0.061 0.000 0.975 78 F HN 0.281 nan 8.300 nan 0.000 0.476 79 D N -0.078 120.477 120.400 0.258 0.000 2.123 79 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 79 D C 2.242 178.710 176.300 0.280 0.000 0.992 79 D CA 1.394 55.562 54.000 0.280 0.000 0.833 79 D CB -0.652 40.411 40.800 0.439 0.000 0.954 79 D HN 0.253 nan 8.370 nan 0.000 0.455 80 F N 0.565 120.480 119.950 -0.058 0.000 2.234 80 F HA 0.021 4.548 4.527 0.000 0.000 0.299 80 F C 2.337 177.967 175.800 -0.282 0.000 1.087 80 F CA 0.354 58.232 58.000 -0.203 0.000 1.340 80 F CB -0.676 38.041 39.000 -0.472 0.000 1.031 80 F HN -0.033 nan 8.300 nan 0.000 0.500 81 L N -0.737 120.383 121.223 -0.171 0.000 2.131 81 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 81 L C 2.208 178.521 176.870 -0.928 0.000 1.087 81 L CA 1.736 56.346 54.840 -0.383 0.000 0.767 81 L CB -0.935 40.965 42.059 -0.265 0.000 0.917 81 L HN 0.171 nan 8.230 nan 0.000 0.441 82 T N -4.180 109.919 114.554 -0.760 0.000 3.081 82 T HA -0.051 4.299 4.350 -0.000 0.000 0.250 82 T C 1.572 175.997 174.700 -0.459 0.000 1.100 82 T CA -0.179 61.484 62.100 -0.729 0.000 1.038 82 T CB -0.382 68.191 68.868 -0.491 0.000 0.962 82 T HN 0.106 nan 8.240 nan 0.000 0.516 83 F N 3.766 123.455 119.950 -0.435 0.000 2.063 83 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 83 F C 1.801 177.498 175.800 -0.171 0.000 1.105 83 F CA 1.816 59.665 58.000 -0.252 0.000 1.215 83 F CB -0.392 38.383 39.000 -0.375 0.000 0.972 83 F HN 0.143 nan 8.300 nan 0.000 0.483 84 N N -1.181 117.464 118.700 -0.092 0.000 2.494 84 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 84 N C 1.060 176.610 175.510 0.066 0.000 1.076 84 N CA 0.755 53.806 53.050 0.001 0.000 0.908 84 N CB -0.403 38.102 38.487 0.030 0.000 0.967 84 N HN 0.416 nan 8.380 nan 0.000 0.449 85 W N 1.445 122.598 121.300 -0.246 0.000 3.290 85 W HA 0.265 4.925 4.660 -0.000 0.000 0.287 85 W C 1.229 177.464 176.519 -0.472 0.000 1.288 85 W CA -0.560 56.474 57.345 -0.519 0.000 1.725 85 W CB -0.800 28.226 29.460 -0.723 0.000 1.103 85 W HN -0.110 nan 8.180 nan 0.000 0.670 86 K N -0.189 120.069 120.400 -0.238 0.000 2.346 86 K HA 0.805 5.125 4.320 -0.000 0.000 0.238 86 K C 0.175 176.443 176.600 -0.554 0.000 1.039 86 K CA -0.075 55.985 56.287 -0.378 0.000 0.861 86 K CB -0.383 31.842 32.500 -0.459 0.000 1.278 86 K HN -0.066 nan 8.250 nan 0.000 0.460 87 T N 1.937 116.143 114.554 -0.579 0.000 2.863 87 T HA 0.554 4.904 4.350 -0.000 0.000 0.299 87 T C -0.139 174.116 174.700 -0.741 0.000 0.973 87 T CA 0.121 61.893 62.100 -0.547 0.000 0.994 87 T CB -1.011 67.642 68.868 -0.358 0.000 0.961 87 T HN 0.600 nan 8.240 nan 0.000 0.552 88 H N 0.599 119.367 119.070 -0.503 0.000 2.894 88 H HA 0.458 5.014 4.556 -0.000 0.000 0.368 88 H C -0.967 174.126 175.328 -0.392 0.000 1.181 88 H CA -0.855 54.921 56.048 -0.454 0.000 1.146 88 H CB 1.802 31.271 29.762 -0.488 0.000 1.839 88 H HN 0.489 nan 8.280 nan 0.000 0.557 89 Y N 1.441 121.871 120.300 0.216 0.000 2.751 89 Y HA 0.271 4.821 4.550 -0.000 0.000 0.289 89 Y C -0.046 175.979 175.900 0.208 0.000 1.110 89 Y CA -0.342 57.864 58.100 0.177 0.000 1.251 89 Y CB 0.353 38.909 38.460 0.159 0.000 1.178 89 Y HN 0.372 nan 8.280 nan 0.000 0.540 90 M N -0.739 119.059 119.600 0.330 0.000 2.449 90 M HA 0.417 4.897 4.480 -0.000 0.000 0.291 90 M C -1.454 175.009 176.300 0.272 0.000 1.148 90 M CA -0.594 54.874 55.300 0.281 0.000 0.925 90 M CB 1.578 34.359 32.600 0.302 0.000 1.767 90 M HN 0.035 nan 8.290 nan 0.000 0.503 91 T N 1.309 115.963 114.554 0.167 0.000 2.904 91 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 91 T C -0.483 174.124 174.700 -0.156 0.000 1.018 91 T CA -0.748 61.433 62.100 0.136 0.000 1.075 91 T CB 1.662 70.649 68.868 0.198 0.000 0.986 91 T HN 0.665 nan 8.240 nan 0.000 0.523 92 L N 0.364 121.401 121.223 -0.309 0.000 2.322 92 L HA 0.746 5.085 4.340 -0.000 0.000 0.269 92 L C -0.352 176.286 176.870 -0.386 0.000 1.012 92 L CA -0.552 53.894 54.840 -0.658 0.000 0.815 92 L CB 1.741 43.104 42.059 -1.160 0.000 1.295 92 L HN 0.954 nan 8.230 nan 0.000 0.438 93 E N 1.515 121.441 120.200 -0.457 0.000 2.366 93 E HA 0.448 4.798 4.350 -0.000 0.000 0.278 93 E C -2.075 174.321 176.600 -0.340 0.000 0.923 93 E CA -0.579 55.616 56.400 -0.343 0.000 0.761 93 E CB 2.188 31.763 29.700 -0.208 0.000 1.231 93 E HN 0.542 nan 8.360 nan 0.000 0.443 94 Y N -0.004 120.134 120.300 -0.271 0.000 2.644 94 Y HA 0.770 5.320 4.550 0.000 0.000 0.338 94 Y C -1.068 174.721 175.900 -0.186 0.000 1.119 94 Y CA -1.018 56.938 58.100 -0.239 0.000 1.060 94 Y CB 1.577 39.889 38.460 -0.245 0.000 1.294 94 Y HN 0.483 nan 8.280 nan 0.000 0.472 95 E N 0.252 120.466 120.200 0.024 0.000 2.372 95 E HA 0.669 5.019 4.350 -0.000 0.000 0.279 95 E C -2.319 174.308 176.600 0.045 0.000 0.946 95 E CA -0.896 55.312 56.400 -0.320 0.000 0.769 95 E CB 2.768 32.213 29.700 -0.425 0.000 1.230 95 E HN 0.638 nan 8.360 nan 0.000 0.442 96 V N 4.910 124.926 119.914 0.170 0.000 2.357 96 V HA 0.317 4.437 4.120 -0.000 0.000 0.281 96 V C -0.565 175.669 176.094 0.233 0.000 1.015 96 V CA -0.572 61.872 62.300 0.240 0.000 0.827 96 V CB 0.995 32.987 31.823 0.280 0.000 1.018 96 V HN 0.588 nan 8.190 nan 0.000 0.432 97 L N 5.518 126.832 121.223 0.152 0.000 2.261 97 L HA 0.840 5.180 4.340 -0.000 0.000 0.289 97 L C 0.910 177.846 176.870 0.110 0.000 1.059 97 L CA 0.294 55.217 54.840 0.138 0.000 0.816 97 L CB 0.624 42.766 42.059 0.137 0.000 1.191 97 L HN 0.865 nan 8.230 nan 0.000 0.431 98 G N 1.557 110.418 108.800 0.101 0.000 2.373 98 G HA2 0.158 4.117 3.960 -0.000 0.000 0.634 98 G HA3 0.158 4.117 3.960 -0.000 0.000 0.634 98 G C -0.649 174.290 174.900 0.065 0.000 1.267 98 G CA -0.376 44.767 45.100 0.072 0.000 1.008 98 G HN 0.725 nan 8.290 nan 0.000 0.497 99 E N -1.421 118.808 120.200 0.048 0.000 2.373 99 E HA 0.751 5.101 4.350 -0.000 0.000 0.267 99 E C 1.226 177.852 176.600 0.043 0.000 1.032 99 E CA 0.262 56.687 56.400 0.041 0.000 0.889 99 E CB 0.452 30.171 29.700 0.032 0.000 0.984 99 E HN 2.331 nan 8.360 nan 0.000 0.425 100 I N 1.253 121.848 120.570 0.042 0.000 2.662 100 I HA 0.510 4.680 4.170 -0.000 0.000 0.285 100 I C 0.503 176.641 176.117 0.035 0.000 1.161 100 I CA 0.458 61.783 61.300 0.042 0.000 1.415 100 I CB -0.108 37.915 38.000 0.038 0.000 1.385 100 I HN 0.576 nan 8.210 nan 0.000 0.552 101 K N 4.123 124.545 120.400 0.037 0.000 2.507 101 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 101 K C -0.237 176.390 176.600 0.045 0.000 0.943 101 K CA 0.086 56.395 56.287 0.038 0.000 0.794 101 K CB 0.910 33.431 32.500 0.036 0.000 1.188 101 K HN 1.816 nan 8.250 nan 0.000 0.428 102 D N 4.044 124.471 120.400 0.044 0.000 2.380 102 D HA 0.213 4.853 4.640 -0.000 0.000 0.270 102 D C 0.919 177.267 176.300 0.079 0.000 1.363 102 D CA 0.008 54.035 54.000 0.045 0.000 1.057 102 D CB -0.367 40.450 40.800 0.027 0.000 1.096 102 D HN 0.581 nan 8.370 nan 0.000 0.524 103 L N 1.307 122.588 121.223 0.097 0.000 2.779 103 L HA 0.203 4.543 4.340 -0.000 0.000 0.239 103 L C 2.937 179.872 176.870 0.107 0.000 1.245 103 L CA 0.370 55.327 54.840 0.195 0.000 1.064 103 L CB -0.683 41.463 42.059 0.145 0.000 1.350 103 L HN 0.606 nan 8.230 nan 0.000 0.455 104 S N 1.339 117.051 115.700 0.019 0.000 2.374 104 S HA -0.244 4.226 4.470 -0.000 0.000 0.227 104 S C 2.233 176.777 174.600 -0.093 0.000 1.037 104 S CA 2.062 60.242 58.200 -0.035 0.000 1.024 104 S CB -0.061 63.115 63.200 -0.041 0.000 0.861 104 S HN 0.506 nan 8.310 nan 0.000 0.456 105 A N -0.381 122.293 122.820 -0.244 0.000 1.930 105 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 105 A C 1.969 179.348 177.584 -0.341 0.000 1.176 105 A CA 1.206 53.017 52.037 -0.376 0.000 0.632 105 A CB -0.612 18.008 19.000 -0.634 0.000 0.819 105 A HN 0.568 nan 8.150 nan 0.000 0.445 106 Y N 0.272 120.563 120.300 -0.015 0.000 2.509 106 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 106 Y C 2.371 178.257 175.900 -0.024 0.000 1.133 106 Y CA 0.348 58.434 58.100 -0.023 0.000 1.283 106 Y CB -1.203 37.238 38.460 -0.032 0.000 1.001 106 Y HN 0.452 nan 8.280 nan 0.000 0.555 107 D N -0.289 120.159 120.400 0.080 0.000 2.127 107 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 107 D C 2.079 178.422 176.300 0.072 0.000 1.000 107 D CA 2.018 56.057 54.000 0.065 0.000 0.839 107 D CB -0.127 40.712 40.800 0.065 0.000 0.955 107 D HN 0.452 nan 8.370 nan 0.000 0.446 108 Q N -0.608 119.233 119.800 0.068 0.000 2.297 108 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 108 Q C 2.657 178.660 176.000 0.005 0.000 0.962 108 Q CA 1.782 57.598 55.803 0.022 0.000 0.879 108 Q CB -0.140 28.588 28.738 -0.016 0.000 0.947 108 Q HN 0.699 nan 8.270 nan 0.000 0.462 109 K N 0.710 121.125 120.400 0.026 0.000 2.098 109 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 109 K C 1.982 178.594 176.600 0.020 0.000 1.051 109 K CA 0.445 56.750 56.287 0.029 0.000 0.957 109 K CB -0.694 31.845 32.500 0.064 0.000 0.738 109 K HN 0.114 nan 8.250 nan 0.000 0.447 110 L N 0.256 121.493 121.223 0.024 0.000 1.994 110 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 110 L C 3.131 179.972 176.870 -0.049 0.000 1.071 110 L CA 1.399 56.226 54.840 -0.022 0.000 0.745 110 L CB -0.444 41.591 42.059 -0.040 0.000 0.892 110 L HN 0.470 nan 8.230 nan 0.000 0.431 111 A N 0.287 123.088 122.820 -0.032 0.000 1.940 111 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 111 A C 2.601 180.191 177.584 0.010 0.000 1.176 111 A CA 2.559 54.591 52.037 -0.008 0.000 0.631 111 A CB -0.777 18.248 19.000 0.042 0.000 0.814 111 A HN 0.386 nan 8.150 nan 0.000 0.446 112 K N -0.218 120.183 120.400 0.001 0.000 2.026 112 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 112 K C 2.056 178.652 176.600 -0.006 0.000 1.048 112 K CA 1.792 58.082 56.287 0.004 0.000 0.929 112 K CB -1.359 31.140 32.500 -0.002 0.000 0.713 112 K HN 0.763 nan 8.250 nan 0.000 0.439 113 L N -0.282 120.926 121.223 -0.024 0.000 2.027 113 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 113 L C 2.364 179.174 176.870 -0.099 0.000 1.074 113 L CA 2.012 56.828 54.840 -0.040 0.000 0.745 113 L CB -0.345 41.694 42.059 -0.034 0.000 0.898 113 L HN 0.283 nan 8.230 nan 0.000 0.433 114 M N -0.392 119.111 119.600 -0.162 0.000 2.279 114 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 114 M C 2.447 178.421 176.300 -0.544 0.000 1.062 114 M CA 1.479 56.523 55.300 -0.426 0.000 1.099 114 M CB -1.148 31.265 32.600 -0.311 0.000 1.394 114 M HN 0.347 nan 8.290 nan 0.000 0.426 115 R N 0.128 120.566 120.500 -0.103 0.000 2.093 115 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 115 R C 2.558 178.917 176.300 0.099 0.000 1.101 115 R CA 1.662 57.833 56.100 0.119 0.000 0.979 115 R CB -0.317 30.083 30.300 0.167 0.000 0.877 115 R HN 0.421 nan 8.270 nan 0.000 0.441 116 K N 1.151 121.570 120.400 0.032 0.000 2.097 116 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 116 K C 1.929 178.565 176.600 0.060 0.000 1.050 116 K CA 1.183 57.498 56.287 0.046 0.000 0.938 116 K CB -0.844 31.670 32.500 0.023 0.000 0.718 116 K HN 0.122 nan 8.250 nan 0.000 0.442 117 L N -0.937 120.301 121.223 0.026 0.000 2.093 117 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 117 L C 2.587 179.657 176.870 0.333 0.000 1.085 117 L CA 0.933 55.843 54.840 0.117 0.000 0.755 117 L CB -0.454 41.645 42.059 0.067 0.000 0.904 117 L HN 0.250 nan 8.230 nan 0.000 0.435 118 F N -0.042 120.094 119.950 0.310 0.000 2.216 118 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 118 F C 3.117 179.074 175.800 0.261 0.000 1.085 118 F CA 1.383 59.571 58.000 0.314 0.000 1.326 118 F CB -1.584 37.572 39.000 0.260 0.000 1.027 118 F HN 0.261 nan 8.300 nan 0.000 0.497 119 H N -1.054 118.231 119.070 0.358 0.000 2.363 119 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 119 H C 2.523 177.936 175.328 0.142 0.000 1.074 119 H CA 1.814 58.003 56.048 0.234 0.000 1.354 119 H CB -0.952 28.907 29.762 0.161 0.000 1.397 119 H HN 0.123 nan 8.280 nan 0.000 0.516 120 L N -0.453 120.804 121.223 0.058 0.000 2.012 120 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 120 L C 2.581 179.334 176.870 -0.196 0.000 1.073 120 L CA 1.878 56.606 54.840 -0.185 0.000 0.748 120 L CB -1.501 40.367 42.059 -0.317 0.000 0.891 120 L HN 0.772 nan 8.230 nan 0.000 0.431 121 F N -0.019 119.986 119.950 0.092 0.000 2.095 121 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 121 F C 2.526 178.416 175.800 0.149 0.000 1.104 121 F CA 1.865 59.974 58.000 0.183 0.000 1.232 121 F CB -0.642 38.514 39.000 0.260 0.000 0.987 121 F HN 0.226 nan 8.300 nan 0.000 0.475 122 D N -0.496 120.131 120.400 0.379 0.000 2.263 122 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 122 D C 2.337 178.773 176.300 0.226 0.000 0.971 122 D CA 1.371 55.586 54.000 0.358 0.000 0.867 122 D CB -0.172 40.864 40.800 0.393 0.000 0.929 122 D HN 0.488 nan 8.370 nan 0.000 0.492 123 Q N 0.285 120.154 119.800 0.115 0.000 2.354 123 Q HA 0.305 4.645 4.340 -0.000 0.000 0.203 123 Q C 1.946 177.948 176.000 0.002 0.000 0.933 123 Q CA 1.083 56.901 55.803 0.027 0.000 0.901 123 Q CB -0.142 28.576 28.738 -0.034 0.000 1.007 123 Q HN 0.340 nan 8.270 nan 0.000 0.495 124 A N 0.269 123.102 122.820 0.021 0.000 1.942 124 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 124 A C 1.562 179.324 177.584 0.297 0.000 1.214 124 A CA 0.773 52.884 52.037 0.123 0.000 0.686 124 A CB -0.530 18.504 19.000 0.057 0.000 0.871 124 A HN 1.007 nan 8.150 nan 0.000 0.460 125 V N -1.531 118.531 119.914 0.248 0.000 2.872 125 V HA 0.558 4.677 4.120 -0.000 0.000 0.307 125 V C 0.435 176.608 176.094 0.132 0.000 1.072 125 V CA -0.439 61.960 62.300 0.165 0.000 1.148 125 V CB 0.042 32.019 31.823 0.257 0.000 0.954 125 V HN 0.697 nan 8.190 nan 0.000 0.490 126 S N 3.109 118.880 115.700 0.117 0.000 2.466 126 S HA 0.257 4.727 4.470 -0.000 0.000 0.286 126 S C 1.291 175.925 174.600 0.057 0.000 1.221 126 S CA -0.040 58.209 58.200 0.083 0.000 1.091 126 S CB 0.113 63.372 63.200 0.099 0.000 0.956 126 S HN 0.843 nan 8.310 nan 0.000 0.501 127 R N 1.312 121.781 120.500 -0.050 0.000 2.159 127 R HA -0.054 4.285 4.340 -0.000 0.000 0.237 127 R C 1.335 177.655 176.300 0.035 0.000 1.131 127 R CA 1.480 57.506 56.100 -0.122 0.000 0.982 127 R CB -0.670 29.397 30.300 -0.387 0.000 0.868 127 R HN 0.964 nan 8.270 nan 0.000 0.453 128 E N 0.108 120.329 120.200 0.036 0.000 2.370 128 E HA 0.208 4.558 4.350 -0.000 0.000 0.194 128 E C -0.588 176.050 176.600 0.064 0.000 1.057 128 E CA -0.068 56.364 56.400 0.054 0.000 1.011 128 E CB 0.315 30.038 29.700 0.039 0.000 1.132 128 E HN 0.140 nan 8.360 nan 0.000 0.450 129 S N 0.615 116.363 115.700 0.080 0.000 2.548 129 S HA 0.278 4.748 4.470 -0.000 0.000 0.286 129 S C -0.475 174.168 174.600 0.071 0.000 1.098 129 S CA -0.796 57.446 58.200 0.070 0.000 0.930 129 S CB 1.929 65.178 63.200 0.081 0.000 1.070 129 S HN 0.142 nan 8.310 nan 0.000 0.480 130 E N 2.468 122.687 120.200 0.031 0.000 1.856 130 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 130 E C -0.543 176.049 176.600 -0.013 0.000 1.137 130 E CA -0.375 56.038 56.400 0.022 0.000 1.007 130 E CB 0.020 29.715 29.700 -0.007 0.000 1.117 130 E HN 0.352 nan 8.360 nan 0.000 0.438 131 N N 2.357 121.079 118.700 0.037 0.000 2.518 131 N HA 0.079 4.819 4.740 -0.000 0.000 0.266 131 N C -0.421 175.076 175.510 -0.022 0.000 1.196 131 N CA 0.358 53.392 53.050 -0.027 0.000 0.947 131 N CB 0.810 39.461 38.487 0.275 0.000 1.098 131 N HN 0.481 nan 8.380 nan 0.000 0.450 132 H N 1.034 119.882 119.070 -0.370 0.000 2.974 132 H HA 0.359 4.915 4.556 -0.000 0.000 0.366 132 H C -1.602 173.536 175.328 -0.316 0.000 1.155 132 H CA -0.656 55.234 56.048 -0.262 0.000 1.186 132 H CB 1.772 31.404 29.762 -0.217 0.000 1.799 132 H HN 0.264 nan 8.280 nan 0.000 0.541 133 L N 3.984 124.796 121.223 -0.685 0.000 2.431 133 L HA 0.448 4.788 4.340 -0.000 0.000 0.266 133 L C -1.170 175.244 176.870 -0.760 0.000 0.978 133 L CA -0.251 54.235 54.840 -0.590 0.000 0.822 133 L CB 2.101 43.853 42.059 -0.511 0.000 1.310 133 L HN 0.721 nan 8.230 nan 0.000 0.409 134 T N 3.867 118.119 114.554 -0.505 0.000 2.841 134 T HA 0.657 5.007 4.350 -0.000 0.000 0.283 134 T C -0.621 173.942 174.700 -0.228 0.000 1.000 134 T CA -0.408 61.467 62.100 -0.374 0.000 0.977 134 T CB 2.261 70.977 68.868 -0.253 0.000 0.979 134 T HN 0.343 nan 8.240 nan 0.000 0.446 135 V N 2.884 122.695 119.914 -0.172 0.000 2.483 135 V HA 0.517 4.637 4.120 -0.000 0.000 0.297 135 V C -0.481 175.645 176.094 0.053 0.000 1.027 135 V CA -0.776 61.497 62.300 -0.044 0.000 0.855 135 V CB 2.048 33.843 31.823 -0.047 0.000 0.995 135 V HN 1.006 nan 8.190 nan 0.000 0.424 136 S N 6.056 121.833 115.700 0.130 0.000 2.566 136 S HA 0.598 5.068 4.470 -0.000 0.000 0.324 136 S C -0.644 174.059 174.600 0.173 0.000 1.081 136 S CA -0.521 57.784 58.200 0.176 0.000 1.105 136 S CB 1.173 64.520 63.200 0.245 0.000 0.981 136 S HN 0.437 nan 8.310 nan 0.000 0.464 137 L N 3.585 124.885 121.223 0.128 0.000 2.283 137 L HA 0.423 4.763 4.340 -0.000 0.000 0.287 137 L C 0.758 177.653 176.870 0.043 0.000 1.073 137 L CA 0.495 55.364 54.840 0.047 0.000 0.822 137 L CB 0.146 42.243 42.059 0.063 0.000 1.186 137 L HN 0.829 nan 8.230 nan 0.000 0.436 138 Q N 1.594 121.371 119.800 -0.039 0.000 2.456 138 Q HA 0.438 4.778 4.340 -0.000 0.000 0.234 138 Q C 0.697 176.677 176.000 -0.033 0.000 1.061 138 Q CA -0.206 55.601 55.803 0.007 0.000 0.896 138 Q CB -0.063 28.681 28.738 0.010 0.000 1.233 138 Q HN 0.691 nan 8.270 nan 0.000 0.506 139 T N -2.326 112.231 114.554 0.005 0.000 3.341 139 T HA 0.494 4.844 4.350 -0.000 0.000 0.234 139 T C 0.482 175.187 174.700 0.009 0.000 0.890 139 T CA 0.690 62.787 62.100 -0.005 0.000 0.952 139 T CB -0.381 68.498 68.868 0.018 0.000 1.146 139 T HN 0.756 nan 8.240 nan 0.000 0.591 140 D N -1.596 118.809 120.400 0.008 0.000 2.489 140 D HA 0.079 4.719 4.640 -0.000 0.000 0.343 140 D C 0.152 176.462 176.300 0.016 0.000 1.295 140 D CA -0.312 53.700 54.000 0.020 0.000 0.908 140 D CB -0.585 40.238 40.800 0.039 0.000 1.382 140 D HN 0.587 nan 8.370 nan 0.000 0.468 141 H N -1.022 118.050 119.070 0.005 0.000 2.848 141 H HA 0.538 5.094 4.556 -0.000 0.000 0.341 141 H C -0.513 174.814 175.328 -0.001 0.000 1.060 141 H CA 0.421 56.474 56.048 0.007 0.000 1.444 141 H CB 1.283 31.042 29.762 -0.005 0.000 1.446 141 H HN 0.307 nan 8.280 nan 0.000 0.583 142 P HA -0.103 nan 4.420 nan 0.000 0.216 142 P C 1.236 178.535 177.300 -0.001 0.000 1.153 142 P CA 2.239 65.342 63.100 0.005 0.000 0.848 142 P CB -0.589 31.117 31.700 0.009 0.000 0.787 143 D N 0.070 120.468 120.400 -0.003 0.000 2.092 143 D HA -0.034 4.606 4.640 -0.000 0.000 0.203 143 D C 1.341 177.629 176.300 -0.019 0.000 0.978 143 D CA 1.302 55.297 54.000 -0.007 0.000 0.861 143 D CB -0.392 40.405 40.800 -0.004 0.000 1.005 143 D HN 0.568 nan 8.370 nan 0.000 0.450 144 R N -1.567 118.912 120.500 -0.034 0.000 2.460 144 R HA 0.620 4.960 4.340 -0.000 0.000 0.303 144 R C 0.997 177.249 176.300 -0.080 0.000 0.968 144 R CA 0.249 56.314 56.100 -0.058 0.000 0.889 144 R CB 1.218 31.476 30.300 -0.070 0.000 1.123 144 R HN 0.317 nan 8.270 nan 0.000 0.455 145 Q N 2.796 122.536 119.800 -0.099 0.000 2.576 145 Q HA 0.061 4.401 4.340 -0.000 0.000 0.218 145 Q C 0.585 176.489 176.000 -0.162 0.000 0.983 145 Q CA 1.316 57.050 55.803 -0.116 0.000 0.920 145 Q CB -0.205 28.461 28.738 -0.120 0.000 0.973 145 Q HN 0.639 nan 8.270 nan 0.000 0.528 146 L N -0.173 120.935 121.223 -0.191 0.000 2.751 146 L HA 0.437 4.777 4.340 -0.000 0.000 0.261 146 L C -1.871 174.866 176.870 -0.222 0.000 0.927 146 L CA -0.672 54.044 54.840 -0.208 0.000 0.968 146 L CB 2.314 44.201 42.059 -0.288 0.000 1.432 146 L HN 0.132 nan 8.230 nan 0.000 0.439 147 I N 3.981 124.393 120.570 -0.264 0.000 2.439 147 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 147 I C 0.123 175.932 176.117 -0.513 0.000 1.021 147 I CA -0.602 60.455 61.300 -0.404 0.000 1.091 147 I CB 1.905 39.573 38.000 -0.553 0.000 1.242 147 I HN 0.347 nan 8.210 nan 0.000 0.439 148 L N 5.942 126.956 121.223 -0.349 0.000 2.278 148 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 148 L C -0.521 176.205 176.870 -0.239 0.000 1.072 148 L CA -0.616 54.090 54.840 -0.223 0.000 0.819 148 L CB -0.562 41.440 42.059 -0.095 0.000 1.176 148 L HN 0.684 nan 8.230 nan 0.000 0.435 149 Y N 3.011 123.299 120.300 -0.019 0.000 2.331 149 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 149 Y C -0.086 175.780 175.900 -0.057 0.000 0.976 149 Y CA -1.043 57.032 58.100 -0.041 0.000 1.137 149 Y CB 1.357 39.792 38.460 -0.042 0.000 1.172 149 Y HN 0.407 nan 8.280 nan 0.000 0.478 150 L N 4.972 126.249 121.223 0.091 0.000 2.276 150 L HA 0.366 4.705 4.340 -0.000 0.000 0.286 150 L C -0.577 176.277 176.870 -0.026 0.000 1.024 150 L CA -0.338 54.509 54.840 0.012 0.000 0.826 150 L CB 0.873 42.953 42.059 0.036 0.000 1.211 150 L HN 0.555 nan 8.230 nan 0.000 0.422 151 D N 4.142 124.483 120.400 -0.099 0.000 2.454 151 D HA 0.189 4.829 4.640 -0.000 0.000 0.225 151 D C -0.797 175.348 176.300 -0.258 0.000 1.081 151 D CA -0.212 53.681 54.000 -0.178 0.000 0.864 151 D CB 1.694 42.357 40.800 -0.229 0.000 1.040 151 D HN 0.169 nan 8.370 nan 0.000 0.517 152 F N 2.506 122.276 119.950 -0.300 0.000 2.404 152 F HA 0.320 4.847 4.527 -0.000 0.000 0.339 152 F C -0.550 175.103 175.800 -0.245 0.000 1.105 152 F CA -0.262 57.594 58.000 -0.241 0.000 1.087 152 F CB 0.938 39.953 39.000 0.026 0.000 1.143 152 F HN 0.269 nan 8.300 nan 0.000 0.491 153 H N 3.570 122.091 119.070 -0.914 0.000 2.877 153 H HA 0.661 5.217 4.556 -0.000 0.000 0.347 153 H C 0.002 174.639 175.328 -1.153 0.000 1.042 153 H CA -0.593 55.024 56.048 -0.719 0.000 1.276 153 H CB 1.650 31.235 29.762 -0.295 0.000 1.681 153 H HN 0.926 nan 8.280 nan 0.000 0.521 154 G N 1.010 109.437 108.800 -0.622 0.000 2.512 154 G HA2 0.532 4.492 3.960 -0.000 0.000 0.181 154 G HA3 0.532 4.492 3.960 -0.000 0.000 0.181 154 G C -1.711 173.234 174.900 0.074 0.000 1.173 154 G CA 0.007 44.901 45.100 -0.344 0.000 0.988 154 G HN 0.786 nan 8.290 nan 0.000 0.485 155 A N -1.236 121.647 122.820 0.104 0.000 2.566 155 A HA 0.906 5.226 4.320 -0.000 0.000 0.292 155 A C -1.721 175.807 177.584 -0.094 0.000 1.112 155 A CA -0.596 51.532 52.037 0.151 0.000 0.707 155 A CB 1.266 20.409 19.000 0.238 0.000 1.302 155 A HN 0.924 nan 8.150 nan 0.000 0.409 156 F N -0.578 119.527 119.950 0.259 0.000 2.575 156 F HA 0.735 5.262 4.527 -0.000 0.000 0.330 156 F C 1.025 176.899 175.800 0.122 0.000 1.056 156 F CA 0.436 58.552 58.000 0.192 0.000 0.964 156 F CB 2.318 41.416 39.000 0.163 0.000 1.258 156 F HN 0.777 nan 8.300 nan 0.000 0.484 157 A N 0.079 123.075 122.820 0.293 0.000 2.113 157 A HA 0.433 4.753 4.320 -0.000 0.000 0.211 157 A C 0.247 177.912 177.584 0.134 0.000 2.359 157 A CA 0.604 52.736 52.037 0.158 0.000 1.274 157 A CB -0.991 18.064 19.000 0.092 0.000 1.160 157 A HN 0.722 nan 8.150 nan 0.000 0.585 158 D N 0.391 120.849 120.400 0.097 0.000 2.500 158 D HA 0.579 5.219 4.640 -0.000 0.000 0.219 158 D C -0.743 175.583 176.300 0.045 0.000 1.137 158 D CA -0.566 53.460 54.000 0.044 0.000 0.946 158 D CB 0.297 41.093 40.800 -0.006 0.000 1.022 158 D HN 0.435 nan 8.370 nan 0.000 0.518 159 P HA -0.076 nan 4.420 nan 0.000 0.219 159 P C 2.163 179.454 177.300 -0.016 0.000 1.146 159 P CA 2.230 65.313 63.100 -0.030 0.000 0.808 159 P CB -0.225 31.380 31.700 -0.158 0.000 0.779 160 S N 0.016 115.690 115.700 -0.043 0.000 2.420 160 S HA 0.037 4.507 4.470 -0.000 0.000 0.237 160 S C 2.300 176.838 174.600 -0.104 0.000 1.023 160 S CA 1.838 60.000 58.200 -0.064 0.000 0.991 160 S CB -0.956 62.210 63.200 -0.057 0.000 0.792 160 S HN 0.492 nan 8.310 nan 0.000 0.488 161 A N -0.318 122.390 122.820 -0.187 0.000 2.194 161 A HA 0.308 4.628 4.320 -0.000 0.000 0.220 161 A C 0.687 177.994 177.584 -0.461 0.000 1.162 161 A CA 0.572 52.404 52.037 -0.341 0.000 0.674 161 A CB -0.431 18.280 19.000 -0.481 0.000 0.789 161 A HN 0.411 nan 8.150 nan 0.000 0.470 175 I N 1.555 122.141 120.570 0.027 0.000 2.483 175 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 175 I C 1.332 177.477 176.117 0.046 0.000 1.112 175 I CA -0.037 61.292 61.300 0.050 0.000 1.350 175 I CB -0.412 37.655 38.000 0.112 0.000 1.419 175 I HN 0.657 nan 8.210 nan 0.000 0.523 176 M N 3.715 123.333 119.600 0.030 0.000 2.431 176 M HA 0.303 4.783 4.480 -0.000 0.000 0.237 176 M C 0.636 176.967 176.300 0.052 0.000 1.130 176 M CA 0.164 55.484 55.300 0.033 0.000 1.002 176 M CB -0.199 32.413 32.600 0.020 0.000 1.524 176 M HN 0.643 nan 8.290 nan 0.000 0.482 177 R N 0.216 120.756 120.500 0.066 0.000 2.824 177 R HA 0.540 4.880 4.340 -0.000 0.000 0.267 177 R C -2.745 173.623 176.300 0.113 0.000 1.035 177 R CA -0.916 55.233 56.100 0.081 0.000 0.887 177 R CB 1.241 31.577 30.300 0.059 0.000 1.262 177 R HN 0.170 nan 8.270 nan 0.000 0.487 178 F N 1.726 121.663 119.950 -0.022 0.000 2.683 178 F HA 0.542 5.069 4.527 -0.000 0.000 0.333 178 F C -0.975 174.790 175.800 -0.060 0.000 1.160 178 F CA -0.632 57.333 58.000 -0.058 0.000 1.099 178 F CB 1.927 40.883 39.000 -0.074 0.000 1.344 178 F HN 0.779 nan 8.300 nan 0.000 0.534 179 E N 7.554 127.944 120.200 0.316 0.000 2.649 179 E HA 0.294 4.644 4.350 -0.000 0.000 0.310 179 E C -1.781 174.912 176.600 0.154 0.000 1.036 179 E CA -0.273 56.247 56.400 0.200 0.000 0.772 179 E CB 1.091 30.850 29.700 0.098 0.000 1.513 179 E HN 0.710 nan 8.360 nan 0.000 0.384 180 I N 4.436 125.114 120.570 0.179 0.000 2.315 180 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 180 I C 0.338 176.461 176.117 0.010 0.000 1.006 180 I CA 0.084 61.407 61.300 0.037 0.000 1.265 180 I CB 0.928 38.859 38.000 -0.114 0.000 1.387 180 I HN 0.599 nan 8.210 nan 0.000 0.475 181 T N 2.587 117.191 114.554 0.084 0.000 2.850 181 T HA 0.466 4.816 4.350 -0.000 0.000 0.269 181 T C 1.264 176.029 174.700 0.108 0.000 1.075 181 T CA 0.228 62.376 62.100 0.080 0.000 0.987 181 T CB 0.594 69.531 68.868 0.115 0.000 1.889 181 T HN 0.578 nan 8.240 nan 0.000 0.584 182 S N -0.790 114.953 115.700 0.071 0.000 2.414 182 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 182 S C 1.372 175.950 174.600 -0.036 0.000 1.022 182 S CA 0.788 58.961 58.200 -0.045 0.000 0.958 182 S CB -0.662 62.364 63.200 -0.289 0.000 0.797 182 S HN 0.877 nan 8.310 nan 0.000 0.493 183 H N -0.514 118.791 119.070 0.393 0.000 2.750 183 H HA 0.494 5.050 4.556 -0.000 0.000 0.252 183 H C -0.562 175.011 175.328 0.408 0.000 1.176 183 H CA -0.298 55.947 56.048 0.328 0.000 0.987 183 H CB 0.723 30.568 29.762 0.137 0.000 1.810 183 H HN 0.543 nan 8.280 nan 0.000 0.630 184 E N 0.840 121.409 120.200 0.614 0.000 2.392 184 E HA 0.503 4.853 4.350 -0.000 0.000 0.279 184 E C -1.650 175.255 176.600 0.509 0.000 0.964 184 E CA -1.060 55.672 56.400 0.553 0.000 0.777 184 E CB 2.495 32.441 29.700 0.409 0.000 1.249 184 E HN 0.189 nan 8.360 nan 0.000 0.449 185 C N 5.228 124.767 119.300 0.398 0.000 2.817 185 C HA 0.528 4.988 4.460 -0.000 0.000 0.385 185 C C -1.833 173.173 174.990 0.027 0.000 1.050 185 C CA -0.461 58.653 59.018 0.161 0.000 1.245 185 C CB -0.400 27.443 27.740 0.172 0.000 1.706 185 C HN 0.684 nan 8.230 nan 0.000 0.488 186 L N 6.772 127.943 121.223 -0.086 0.000 2.313 186 L HA 0.716 5.056 4.340 -0.000 0.000 0.283 186 L C -0.389 176.324 176.870 -0.262 0.000 1.013 186 L CA -0.470 54.310 54.840 -0.099 0.000 0.816 186 L CB 1.520 43.566 42.059 -0.021 0.000 1.236 186 L HN 0.574 nan 8.230 nan 0.000 0.419 187 I N 2.664 123.095 120.570 -0.233 0.000 2.533 187 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 187 I C -0.641 175.435 176.117 -0.069 0.000 1.056 187 I CA -0.528 60.593 61.300 -0.298 0.000 1.057 187 I CB 2.474 40.225 38.000 -0.414 0.000 1.240 187 I HN 0.595 nan 8.210 nan 0.000 0.423 188 E N 6.414 126.601 120.200 -0.020 0.000 2.199 188 E HA 0.686 5.036 4.350 -0.000 0.000 0.269 188 E C -1.173 175.402 176.600 -0.041 0.000 0.899 188 E CA -0.702 55.711 56.400 0.023 0.000 0.772 188 E CB 3.207 32.961 29.700 0.090 0.000 1.155 188 E HN 0.415 nan 8.360 nan 0.000 0.408 189 I N 1.633 122.139 120.570 -0.107 0.000 2.499 189 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 189 I C -0.075 175.954 176.117 -0.146 0.000 1.048 189 I CA -0.610 60.633 61.300 -0.095 0.000 1.062 189 I CB 2.185 40.137 38.000 -0.079 0.000 1.238 189 I HN 0.536 nan 8.210 nan 0.000 0.426 190 G N 5.911 114.645 108.800 -0.110 0.000 2.453 190 G HA2 0.835 4.795 3.960 -0.000 0.000 0.323 190 G HA3 0.835 4.795 3.960 -0.000 0.000 0.323 190 G C -1.201 173.629 174.900 -0.117 0.000 1.198 190 G CA -0.335 44.688 45.100 -0.129 0.000 0.959 190 G HN 0.350 nan 8.290 nan 0.000 0.482 191 L N 0.000 121.129 121.223 -0.156 0.000 2.949 191 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 191 L CA 0.000 54.740 54.840 -0.166 0.000 0.813 191 L CB 0.000 41.914 42.059 -0.242 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502