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 2iy4_1_E DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYQQG IELTDKEGDN VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.121 176.094 0.045 0.000 1.182 7 V CA 0.000 62.329 62.300 0.048 0.000 1.235 7 V CB 0.000 31.864 31.823 0.068 0.000 1.184 8 D N 1.783 122.215 120.400 0.053 0.000 2.588 8 D HA 0.584 5.224 4.640 -0.000 0.000 0.268 8 D C 1.036 177.382 176.300 0.076 0.000 1.176 8 D CA 0.339 54.364 54.000 0.042 0.000 1.080 8 D CB 0.794 41.610 40.800 0.027 0.000 1.186 8 D HN 0.437 nan 8.370 nan 0.000 0.619 9 T N -0.741 113.844 114.554 0.053 0.000 2.737 9 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 9 T C 1.564 176.332 174.700 0.114 0.000 1.038 9 T CA 1.323 63.470 62.100 0.079 0.000 1.144 9 T CB -0.246 68.636 68.868 0.024 0.000 0.866 9 T HN 0.343 nan 8.240 nan 0.000 0.434 10 K N 1.067 121.503 120.400 0.059 0.000 2.032 10 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 10 K C 2.424 179.046 176.600 0.037 0.000 1.048 10 K CA 1.534 57.838 56.287 0.029 0.000 0.927 10 K CB -0.186 32.313 32.500 -0.001 0.000 0.712 10 K HN 0.467 nan 8.250 nan 0.000 0.441 11 E N 0.140 120.381 120.200 0.068 0.000 2.051 11 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 11 E C 1.878 178.567 176.600 0.148 0.000 0.991 11 E CA 1.191 57.648 56.400 0.095 0.000 0.799 11 E CB -0.203 29.557 29.700 0.099 0.000 0.748 11 E HN 0.220 nan 8.360 nan 0.000 0.449 12 F N 1.187 121.168 119.950 0.051 0.000 2.069 12 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 12 F C 1.990 177.854 175.800 0.106 0.000 1.113 12 F CA 1.107 59.150 58.000 0.072 0.000 1.214 12 F CB -0.155 38.861 39.000 0.027 0.000 0.978 12 F HN -0.018 nan 8.300 nan 0.000 0.474 13 L N 0.816 122.105 121.223 0.109 0.000 2.046 13 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 13 L C 2.171 179.012 176.870 -0.048 0.000 1.077 13 L CA 1.664 56.511 54.840 0.012 0.000 0.747 13 L CB -1.607 40.493 42.059 0.068 0.000 0.896 13 L HN 0.211 nan 8.230 nan 0.000 0.432 14 N N -1.657 117.022 118.700 -0.034 0.000 2.270 14 N HA -0.202 4.537 4.740 -0.000 0.000 0.181 14 N C 1.993 177.623 175.510 0.200 0.000 1.016 14 N CA 0.821 53.827 53.050 -0.074 0.000 0.870 14 N CB -0.148 38.103 38.487 -0.392 0.000 0.979 14 N HN 0.471 nan 8.380 nan 0.000 0.431 15 H N 0.109 119.225 119.070 0.076 0.000 2.387 15 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 15 H C 1.026 176.334 175.328 -0.033 0.000 1.090 15 H CA 1.215 57.307 56.048 0.074 0.000 1.332 15 H CB 0.509 30.235 29.762 -0.060 0.000 1.386 15 H HN 0.224 nan 8.280 nan 0.000 0.516 16 Q N 0.406 120.113 119.800 -0.156 0.000 2.172 16 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 16 Q C 2.748 178.699 176.000 -0.083 0.000 0.964 16 Q CA 0.652 56.372 55.803 -0.138 0.000 0.855 16 Q CB -0.492 28.151 28.738 -0.158 0.000 0.918 16 Q HN 0.344 nan 8.270 nan 0.000 0.444 17 V N 1.572 121.461 119.914 -0.040 0.000 2.282 17 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 17 V C 2.396 178.366 176.094 -0.207 0.000 1.057 17 V CA 1.999 64.265 62.300 -0.057 0.000 1.032 17 V CB -1.190 30.671 31.823 0.063 0.000 0.645 17 V HN 0.349 nan 8.190 nan 0.000 0.447 18 A N 0.274 123.065 122.820 -0.048 0.000 1.858 18 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 18 A C 2.082 179.516 177.584 -0.249 0.000 1.190 18 A CA 2.170 54.136 52.037 -0.118 0.000 0.617 18 A CB -0.828 18.161 19.000 -0.018 0.000 0.827 18 A HN 0.572 nan 8.150 nan 0.000 0.443 19 N N -0.084 118.461 118.700 -0.258 0.000 2.060 19 N HA -0.151 4.589 4.740 -0.000 0.000 0.195 19 N C 1.437 176.870 175.510 -0.129 0.000 1.028 19 N CA 1.420 54.345 53.050 -0.208 0.000 0.861 19 N CB -0.520 37.845 38.487 -0.203 0.000 1.029 19 N HN 0.291 nan 8.380 nan 0.000 0.428 20 L N 1.559 122.713 121.223 -0.114 0.000 2.141 20 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 20 L C 1.790 178.571 176.870 -0.148 0.000 1.094 20 L CA 1.256 56.067 54.840 -0.049 0.000 0.763 20 L CB -1.114 40.928 42.059 -0.029 0.000 0.908 20 L HN 0.262 nan 8.230 nan 0.000 0.437 21 N N -0.731 117.771 118.700 -0.330 0.000 2.270 21 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 21 N C 1.824 177.235 175.510 -0.166 0.000 1.016 21 N CA 1.081 53.900 53.050 -0.386 0.000 0.870 21 N CB 0.310 38.204 38.487 -0.988 0.000 0.979 21 N HN 0.188 nan 8.380 nan 0.000 0.431 22 V N 1.031 120.878 119.914 -0.112 0.000 2.379 22 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 22 V C 2.040 178.151 176.094 0.027 0.000 1.044 22 V CA 1.066 63.356 62.300 -0.015 0.000 1.036 22 V CB -0.636 31.178 31.823 -0.015 0.000 0.664 22 V HN 0.144 nan 8.190 nan 0.000 0.453 23 F N 1.386 121.223 119.950 -0.189 0.000 2.134 23 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 23 F C 2.558 178.221 175.800 -0.228 0.000 1.097 23 F CA 2.193 60.049 58.000 -0.241 0.000 1.264 23 F CB -0.966 37.835 39.000 -0.332 0.000 1.001 23 F HN 0.099 nan 8.300 nan 0.000 0.479 24 T N -0.228 114.177 114.554 -0.249 0.000 2.759 24 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 24 T C 2.187 176.785 174.700 -0.171 0.000 1.042 24 T CA 1.565 63.476 62.100 -0.315 0.000 1.140 24 T CB -0.438 68.251 68.868 -0.299 0.000 0.864 24 T HN 0.092 nan 8.240 nan 0.000 0.455 25 V N 1.066 120.928 119.914 -0.086 0.000 2.548 25 V HA -0.049 4.070 4.120 -0.000 0.000 0.249 25 V C 2.442 178.475 176.094 -0.102 0.000 1.055 25 V CA 1.457 63.732 62.300 -0.041 0.000 1.065 25 V CB -0.433 31.424 31.823 0.055 0.000 0.681 25 V HN 0.437 nan 8.190 nan 0.000 0.462 26 K N 0.251 120.591 120.400 -0.100 0.000 2.057 26 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 26 K C 2.117 178.595 176.600 -0.203 0.000 1.050 26 K CA 1.553 57.789 56.287 -0.084 0.000 0.935 26 K CB -0.207 32.303 32.500 0.017 0.000 0.715 26 K HN 0.401 nan 8.250 nan 0.000 0.439 27 I N 0.676 121.017 120.570 -0.381 0.000 2.163 27 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 27 I C 2.357 178.225 176.117 -0.416 0.000 1.085 27 I CA 1.271 62.299 61.300 -0.453 0.000 1.347 27 I CB -0.458 37.177 38.000 -0.609 0.000 1.044 27 I HN 0.289 nan 8.210 nan 0.000 0.408 28 H N 0.409 119.103 119.070 -0.627 0.000 2.352 28 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 28 H C 2.147 176.825 175.328 -1.083 0.000 1.097 28 H CA 1.718 57.093 56.048 -1.123 0.000 1.311 28 H CB -0.386 28.534 29.762 -1.404 0.000 1.377 28 H HN 0.439 nan 8.280 nan 0.000 0.504 29 Q N 0.306 119.876 119.800 -0.384 0.000 2.030 29 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 29 Q C 2.314 178.337 176.000 0.037 0.000 0.986 29 Q CA 1.849 57.653 55.803 0.002 0.000 0.843 29 Q CB -0.149 28.658 28.738 0.115 0.000 0.904 29 Q HN 0.437 nan 8.270 nan 0.000 0.420 30 I N -0.068 120.467 120.570 -0.059 0.000 2.179 30 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 30 I C 2.489 178.580 176.117 -0.043 0.000 1.088 30 I CA 1.593 62.869 61.300 -0.041 0.000 1.357 30 I CB -0.531 37.416 38.000 -0.090 0.000 1.051 30 I HN 0.422 nan 8.210 nan 0.000 0.409 31 H N 0.375 119.298 119.070 -0.245 0.000 2.319 31 H HA -0.251 4.305 4.556 -0.000 0.000 0.297 31 H C 1.944 177.269 175.328 -0.006 0.000 1.097 31 H CA 2.257 58.150 56.048 -0.258 0.000 1.285 31 H CB -0.078 29.400 29.762 -0.473 0.000 1.368 31 H HN 0.286 nan 8.280 nan 0.000 0.495 32 W N -0.518 120.701 121.300 -0.135 0.000 2.443 32 W HA -0.052 4.608 4.660 -0.000 0.000 0.296 32 W C 1.668 177.949 176.519 -0.397 0.000 1.202 32 W CA 0.747 57.901 57.345 -0.319 0.000 1.312 32 W CB -1.113 28.069 29.460 -0.463 0.000 1.120 32 W HN 0.316 nan 8.180 nan 0.000 0.536 33 Y N 0.161 120.452 120.300 -0.015 0.000 2.510 33 Y HA 0.089 4.639 4.550 -0.000 0.000 0.273 33 Y C 1.623 177.455 175.900 -0.113 0.000 1.119 33 Y CA -0.043 57.904 58.100 -0.255 0.000 1.286 33 Y CB -0.759 37.106 38.460 -0.992 0.000 1.061 33 Y HN -0.233 nan 8.280 nan 0.000 0.542 34 M N 0.869 120.540 119.600 0.120 0.000 2.245 34 M HA 0.170 4.650 4.480 -0.000 0.000 0.335 34 M C -0.512 175.941 176.300 0.255 0.000 1.155 34 M CA 1.140 56.541 55.300 0.168 0.000 1.055 34 M CB 0.555 33.221 32.600 0.110 0.000 1.670 34 M HN 0.035 nan 8.290 nan 0.000 0.447 35 R N 1.928 122.541 120.500 0.189 0.000 2.771 35 R HA 0.899 5.239 4.340 -0.000 0.000 0.274 35 R C -0.490 175.872 176.300 0.103 0.000 0.987 35 R CA -0.360 55.805 56.100 0.107 0.000 0.908 35 R CB 2.481 32.801 30.300 0.033 0.000 1.213 35 R HN 1.116 nan 8.270 nan 0.000 0.468 36 G N -0.160 108.667 108.800 0.046 0.000 2.343 36 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.465 36 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.465 36 G C -0.186 174.779 174.900 0.109 0.000 1.282 36 G CA -0.761 44.348 45.100 0.014 0.000 0.996 36 G HN 0.810 nan 8.290 nan 0.000 0.521 37 H N -0.159 118.989 119.070 0.131 0.000 2.456 37 H HA -0.023 4.533 4.556 -0.000 0.000 0.296 37 H C 2.088 177.536 175.328 0.200 0.000 1.079 37 H CA 1.579 57.715 56.048 0.147 0.000 1.322 37 H CB 0.240 30.071 29.762 0.115 0.000 1.388 37 H HN 0.371 nan 8.280 nan 0.000 0.538 38 N N 0.111 119.012 118.700 0.336 0.000 2.276 38 N HA 0.011 4.751 4.740 -0.000 0.000 0.212 38 N C 0.728 176.371 175.510 0.223 0.000 1.127 38 N CA -0.262 52.967 53.050 0.298 0.000 0.834 38 N CB 0.143 38.852 38.487 0.371 0.000 1.014 38 N HN 0.217 nan 8.380 nan 0.000 0.491 39 F N 0.848 120.828 119.950 0.050 0.000 2.063 39 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 39 F C 1.339 177.087 175.800 -0.087 0.000 1.109 39 F CA 1.735 59.668 58.000 -0.113 0.000 1.212 39 F CB -0.151 38.633 39.000 -0.360 0.000 0.973 39 F HN -0.001 nan 8.300 nan 0.000 0.480 40 F N 0.181 120.244 119.950 0.189 0.000 2.134 40 F HA -0.152 4.374 4.527 -0.000 0.000 0.299 40 F C 2.944 178.744 175.800 -0.000 0.000 1.097 40 F CA 1.845 59.901 58.000 0.094 0.000 1.264 40 F CB -1.428 37.682 39.000 0.183 0.000 1.001 40 F HN 0.130 nan 8.300 nan 0.000 0.479 41 T N -0.902 113.769 114.554 0.196 0.000 2.896 41 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 41 T C 1.941 176.648 174.700 0.012 0.000 1.050 41 T CA 1.084 63.244 62.100 0.101 0.000 1.140 41 T CB -0.323 68.604 68.868 0.098 0.000 0.877 41 T HN 0.047 nan 8.240 nan 0.000 0.457 42 L N 0.568 121.768 121.223 -0.038 0.000 2.109 42 L HA 0.171 4.511 4.340 -0.000 0.000 0.207 42 L C 2.426 179.220 176.870 -0.127 0.000 1.086 42 L CA 1.637 56.424 54.840 -0.089 0.000 0.760 42 L CB -1.102 40.887 42.059 -0.116 0.000 0.910 42 L HN 0.480 nan 8.230 nan 0.000 0.437 43 H N -0.357 118.473 119.070 -0.400 0.000 2.387 43 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 43 H C 2.251 177.538 175.328 -0.068 0.000 1.099 43 H CA 2.151 57.922 56.048 -0.461 0.000 1.315 43 H CB 0.256 29.352 29.762 -1.110 0.000 1.380 43 H HN 0.421 nan 8.280 nan 0.000 0.513 44 E N -0.352 119.828 120.200 -0.034 0.000 2.076 44 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 44 E C 2.068 178.647 176.600 -0.036 0.000 0.979 44 E CA 0.740 57.137 56.400 -0.005 0.000 0.807 44 E CB 0.051 29.790 29.700 0.064 0.000 0.761 44 E HN 0.202 nan 8.360 nan 0.000 0.454 45 K N 0.326 120.711 120.400 -0.024 0.000 2.113 45 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 45 K C 1.932 178.519 176.600 -0.022 0.000 1.047 45 K CA 1.414 57.700 56.287 -0.002 0.000 0.928 45 K CB -0.068 32.446 32.500 0.022 0.000 0.716 45 K HN 0.110 nan 8.250 nan 0.000 0.446 46 M N 0.981 120.535 119.600 -0.077 0.000 2.229 46 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 46 M C 1.303 177.453 176.300 -0.250 0.000 1.063 46 M CA 1.469 56.669 55.300 -0.166 0.000 1.114 46 M CB -0.909 31.594 32.600 -0.161 0.000 1.387 46 M HN 0.139 nan 8.290 nan 0.000 0.420 47 D N 0.821 121.058 120.400 -0.272 0.000 2.117 47 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 47 D C 1.527 177.770 176.300 -0.096 0.000 0.987 47 D CA 1.180 55.031 54.000 -0.249 0.000 0.829 47 D CB -0.182 40.497 40.800 -0.201 0.000 0.961 47 D HN 0.306 nan 8.370 nan 0.000 0.460 48 D N 0.113 120.474 120.400 -0.065 0.000 2.117 48 D HA -0.114 4.525 4.640 -0.000 0.000 0.197 48 D C 2.181 178.458 176.300 -0.038 0.000 0.987 48 D CA 0.375 54.356 54.000 -0.030 0.000 0.829 48 D CB -0.260 40.543 40.800 0.005 0.000 0.961 48 D HN 0.116 nan 8.370 nan 0.000 0.460 49 L N -0.090 121.108 121.223 -0.043 0.000 2.046 49 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 49 L C 2.264 179.120 176.870 -0.022 0.000 1.077 49 L CA 1.240 56.074 54.840 -0.009 0.000 0.747 49 L CB -1.052 40.943 42.059 -0.107 0.000 0.896 49 L HN 0.124 nan 8.230 nan 0.000 0.432 50 Y N -0.367 119.761 120.300 -0.287 0.000 2.114 50 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 50 Y C 2.743 178.493 175.900 -0.250 0.000 1.165 50 Y CA 2.075 59.947 58.100 -0.379 0.000 1.148 50 Y CB -0.030 38.103 38.460 -0.546 0.000 0.972 50 Y HN 0.134 nan 8.280 nan 0.000 0.504 51 S N -0.220 115.373 115.700 -0.179 0.000 2.356 51 S HA -0.247 4.223 4.470 -0.000 0.000 0.223 51 S C 1.924 176.374 174.600 -0.251 0.000 1.032 51 S CA 1.494 59.569 58.200 -0.208 0.000 1.005 51 S CB -0.404 62.739 63.200 -0.095 0.000 0.867 51 S HN 0.613 nan 8.310 nan 0.000 0.449 52 E N 0.017 120.073 120.200 -0.239 0.000 2.051 52 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 52 E C 1.589 177.884 176.600 -0.507 0.000 0.991 52 E CA 1.132 57.320 56.400 -0.354 0.000 0.799 52 E CB -0.170 29.291 29.700 -0.399 0.000 0.748 52 E HN 0.551 nan 8.360 nan 0.000 0.449 53 F N 0.153 119.935 119.950 -0.280 0.000 2.259 53 F HA 0.081 4.608 4.527 0.000 0.000 0.298 53 F C 2.350 177.943 175.800 -0.345 0.000 1.088 53 F CA 0.893 58.719 58.000 -0.290 0.000 1.358 53 F CB -0.360 38.478 39.000 -0.271 0.000 1.040 53 F HN 0.151 nan 8.300 nan 0.000 0.505 54 G N -0.468 108.134 108.800 -0.330 0.000 2.432 54 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 54 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 54 G C 1.470 176.221 174.900 -0.247 0.000 1.135 54 G CA 0.991 45.869 45.100 -0.369 0.000 0.767 54 G HN 0.299 nan 8.290 nan 0.000 0.550 55 E N 0.649 120.703 120.200 -0.244 0.000 2.107 55 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 55 E C 2.509 178.990 176.600 -0.199 0.000 0.982 55 E CA 1.062 57.353 56.400 -0.183 0.000 0.809 55 E CB -0.357 29.245 29.700 -0.163 0.000 0.756 55 E HN 0.528 nan 8.360 nan 0.000 0.459 56 Q N -0.240 119.348 119.800 -0.353 0.000 2.045 56 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 56 Q C 2.201 178.073 176.000 -0.213 0.000 0.991 56 Q CA 1.782 57.252 55.803 -0.555 0.000 0.851 56 Q CB -0.377 27.945 28.738 -0.692 0.000 0.911 56 Q HN 0.396 nan 8.270 nan 0.000 0.418 57 M N 1.065 120.582 119.600 -0.138 0.000 2.073 57 M HA -0.232 4.248 4.480 -0.000 0.000 0.258 57 M C 1.510 177.783 176.300 -0.045 0.000 1.070 57 M CA 1.755 57.007 55.300 -0.081 0.000 1.103 57 M CB -0.627 31.898 32.600 -0.125 0.000 1.321 57 M HN 0.159 nan 8.290 nan 0.000 0.405 58 D N 0.126 120.493 120.400 -0.055 0.000 2.123 58 D HA -0.177 4.462 4.640 -0.000 0.000 0.196 58 D C 1.850 178.163 176.300 0.021 0.000 0.992 58 D CA 1.414 55.402 54.000 -0.019 0.000 0.833 58 D CB -0.091 40.690 40.800 -0.032 0.000 0.954 58 D HN 0.551 nan 8.370 nan 0.000 0.455 59 E N -0.228 120.004 120.200 0.054 0.000 2.107 59 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 59 E C 2.330 179.013 176.600 0.138 0.000 0.982 59 E CA 0.286 56.761 56.400 0.125 0.000 0.809 59 E CB 0.287 30.145 29.700 0.264 0.000 0.756 59 E HN 0.095 nan 8.360 nan 0.000 0.459 60 V N 1.510 121.519 119.914 0.158 0.000 2.295 60 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 60 V C 2.353 178.480 176.094 0.055 0.000 1.049 60 V CA 1.986 64.361 62.300 0.124 0.000 1.024 60 V CB -0.703 31.187 31.823 0.112 0.000 0.648 60 V HN 0.309 nan 8.190 nan 0.000 0.447 61 A N -0.471 122.370 122.820 0.036 0.000 1.877 61 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 61 A C 2.171 179.766 177.584 0.018 0.000 1.186 61 A CA 1.902 53.951 52.037 0.021 0.000 0.620 61 A CB -0.491 18.525 19.000 0.026 0.000 0.822 61 A HN 0.629 nan 8.150 nan 0.000 0.443 62 E N -1.024 119.191 120.200 0.025 0.000 2.106 62 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 62 E C 2.281 178.890 176.600 0.016 0.000 0.984 62 E CA 1.102 57.514 56.400 0.020 0.000 0.806 62 E CB -0.111 29.603 29.700 0.023 0.000 0.750 62 E HN 0.453 nan 8.360 nan 0.000 0.458 63 R N 1.346 121.860 120.500 0.023 0.000 2.070 63 R HA -0.157 4.183 4.340 -0.000 0.000 0.233 63 R C 2.202 178.505 176.300 0.005 0.000 1.137 63 R CA 1.079 57.186 56.100 0.012 0.000 0.945 63 R CB -0.916 29.391 30.300 0.013 0.000 0.845 63 R HN 0.173 nan 8.270 nan 0.000 0.430 64 L N 0.082 121.310 121.223 0.007 0.000 2.021 64 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 64 L C 1.871 178.733 176.870 -0.013 0.000 1.074 64 L CA 1.794 56.629 54.840 -0.007 0.000 0.760 64 L CB -0.906 41.139 42.059 -0.023 0.000 0.889 64 L HN 0.270 nan 8.230 nan 0.000 0.433 65 L N -0.098 121.120 121.223 -0.008 0.000 2.013 65 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 65 L C 2.699 179.565 176.870 -0.006 0.000 1.073 65 L CA 2.172 57.007 54.840 -0.007 0.000 0.753 65 L CB -1.946 40.113 42.059 -0.000 0.000 0.890 65 L HN 0.457 nan 8.230 nan 0.000 0.432 66 A N -0.441 122.377 122.820 -0.004 0.000 2.067 66 A HA -0.102 4.217 4.320 -0.000 0.000 0.219 66 A C 1.947 179.527 177.584 -0.007 0.000 1.158 66 A CA 1.376 53.410 52.037 -0.005 0.000 0.661 66 A CB -0.683 18.314 19.000 -0.004 0.000 0.801 66 A HN 0.583 nan 8.150 nan 0.000 0.452 67 I N -5.142 115.423 120.570 -0.008 0.000 3.875 67 I HA 0.490 4.660 4.170 -0.000 0.000 0.329 67 I C 1.071 177.183 176.117 -0.010 0.000 1.295 67 I CA 0.554 61.848 61.300 -0.009 0.000 1.129 67 I CB -0.067 37.928 38.000 -0.008 0.000 1.008 67 I HN 0.292 nan 8.210 nan 0.000 0.413 68 G N 1.052 109.846 108.800 -0.011 0.000 2.141 68 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.231 68 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.231 68 G C 0.451 175.340 174.900 -0.018 0.000 0.984 68 G CA -0.247 44.846 45.100 -0.012 0.000 0.660 68 G HN 0.820 nan 8.290 nan 0.000 0.525 69 G N -0.660 108.125 108.800 -0.025 0.000 2.555 69 G HA2 0.621 4.581 3.960 -0.000 0.000 0.292 69 G HA3 0.621 4.581 3.960 -0.000 0.000 0.292 69 G C -0.095 174.774 174.900 -0.051 0.000 1.271 69 G CA 0.389 45.463 45.100 -0.043 0.000 1.004 69 G HN 0.962 nan 8.290 nan 0.000 0.497 70 S N 1.842 117.492 115.700 -0.083 0.000 2.774 70 S HA 0.450 4.920 4.470 -0.000 0.000 0.297 70 S C -2.655 171.857 174.600 -0.147 0.000 1.143 70 S CA -0.706 57.445 58.200 -0.081 0.000 1.090 70 S CB 2.011 65.175 63.200 -0.060 0.000 1.019 70 S HN 0.539 nan 8.310 nan 0.000 0.482 71 P HA 0.236 nan 4.420 nan 0.000 0.271 71 P C -0.479 176.786 177.300 -0.059 0.000 1.218 71 P CA -0.470 62.560 63.100 -0.117 0.000 0.780 71 P CB 0.208 31.911 31.700 0.005 0.000 0.901 72 F N 0.849 120.878 119.950 0.132 0.000 2.629 72 F HA 0.084 4.611 4.527 0.000 0.000 0.369 72 F C 1.668 177.593 175.800 0.208 0.000 1.125 72 F CA 0.915 59.001 58.000 0.143 0.000 1.330 72 F CB -0.462 38.680 39.000 0.237 0.000 1.071 72 F HN 0.371 nan 8.300 nan 0.000 0.595 73 S N -1.205 114.591 115.700 0.161 0.000 3.078 73 S HA 0.292 4.762 4.470 -0.000 0.000 0.248 73 S C -0.352 174.153 174.600 -0.159 0.000 0.857 73 S CA -0.004 58.252 58.200 0.092 0.000 1.139 73 S CB -0.442 62.819 63.200 0.102 0.000 1.186 73 S HN 0.792 nan 8.310 nan 0.000 0.567 74 T N -1.223 112.988 114.554 -0.573 0.000 2.883 74 T HA 0.679 5.029 4.350 -0.000 0.000 0.301 74 T C 0.568 174.661 174.700 -1.012 0.000 1.158 74 T CA -0.839 60.943 62.100 -0.530 0.000 1.007 74 T CB 1.034 69.734 68.868 -0.281 0.000 1.186 74 T HN -0.063 nan 8.240 nan 0.000 0.499 75 L N 0.975 121.902 121.223 -0.493 0.000 2.083 75 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 75 L C 2.671 179.399 176.870 -0.237 0.000 1.083 75 L CA 1.541 56.221 54.840 -0.266 0.000 0.752 75 L CB -0.691 41.359 42.059 -0.015 0.000 0.899 75 L HN 0.677 nan 8.230 nan 0.000 0.433 76 K N 0.042 120.310 120.400 -0.220 0.000 2.032 76 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 76 K C 1.995 178.461 176.600 -0.222 0.000 1.048 76 K CA 1.685 57.874 56.287 -0.163 0.000 0.927 76 K CB -0.472 31.951 32.500 -0.127 0.000 0.712 76 K HN 0.468 nan 8.250 nan 0.000 0.441 77 E N -0.052 119.943 120.200 -0.343 0.000 2.110 77 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 77 E C 2.039 178.393 176.600 -0.410 0.000 0.988 77 E CA 1.023 57.168 56.400 -0.425 0.000 0.804 77 E CB -0.208 29.275 29.700 -0.362 0.000 0.745 77 E HN 0.181 nan 8.360 nan 0.000 0.458 78 F N 0.724 120.550 119.950 -0.205 0.000 2.113 78 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 78 F C 2.183 177.881 175.800 -0.171 0.000 1.103 78 F CA 0.785 58.681 58.000 -0.172 0.000 1.248 78 F CB -1.001 37.961 39.000 -0.064 0.000 0.999 78 F HN -0.010 nan 8.300 nan 0.000 0.475 79 L N -0.217 121.036 121.223 0.050 0.000 2.083 79 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 79 L C 2.300 179.136 176.870 -0.057 0.000 1.083 79 L CA 1.491 56.328 54.840 -0.004 0.000 0.752 79 L CB -0.687 41.370 42.059 -0.004 0.000 0.899 79 L HN 0.188 nan 8.230 nan 0.000 0.433 80 E N -0.093 120.037 120.200 -0.116 0.000 2.204 80 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 80 E C 1.374 177.894 176.600 -0.133 0.000 0.989 80 E CA 1.232 57.556 56.400 -0.127 0.000 0.824 80 E CB 0.046 29.648 29.700 -0.163 0.000 0.756 80 E HN 0.547 nan 8.360 nan 0.000 0.477 81 N N -0.592 117.991 118.700 -0.196 0.000 2.273 81 N HA 0.131 4.871 4.740 -0.000 0.000 0.192 81 N C -0.374 175.081 175.510 -0.092 0.000 1.132 81 N CA 0.070 53.026 53.050 -0.157 0.000 0.887 81 N CB 0.849 39.081 38.487 -0.426 0.000 1.048 81 N HN -0.026 nan 8.380 nan 0.000 0.490 82 A N 0.488 123.231 122.820 -0.128 0.000 2.440 82 A HA 0.306 4.626 4.320 -0.000 0.000 0.251 82 A C 1.194 178.743 177.584 -0.058 0.000 1.089 82 A CA -0.077 51.849 52.037 -0.185 0.000 0.779 82 A CB 0.237 19.170 19.000 -0.113 0.000 1.022 82 A HN 0.315 nan 8.150 nan 0.000 0.492 83 S N 1.508 117.188 115.700 -0.035 0.000 2.483 83 S HA 0.066 4.536 4.470 -0.000 0.000 0.221 83 S C 0.533 175.129 174.600 -0.007 0.000 1.030 83 S CA 0.398 58.645 58.200 0.078 0.000 0.925 83 S CB -0.488 62.847 63.200 0.224 0.000 0.795 83 S HN 0.492 nan 8.310 nan 0.000 0.511 84 V N 3.047 122.919 119.914 -0.069 0.000 2.617 84 V HA 0.138 4.258 4.120 -0.000 0.000 0.304 84 V C 0.275 176.335 176.094 -0.057 0.000 1.040 84 V CA 0.416 62.658 62.300 -0.097 0.000 1.149 84 V CB 0.252 31.989 31.823 -0.144 0.000 0.914 84 V HN 0.480 nan 8.190 nan 0.000 0.487 85 E N 3.708 123.880 120.200 -0.047 0.000 2.202 85 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 85 E C -0.549 176.046 176.600 -0.009 0.000 0.951 85 E CA -0.651 55.736 56.400 -0.022 0.000 0.813 85 E CB 1.839 31.527 29.700 -0.020 0.000 1.151 85 E HN 0.877 nan 8.360 nan 0.000 0.398 86 E N 0.459 120.662 120.200 0.006 0.000 2.336 86 E HA 0.809 5.159 4.350 -0.000 0.000 0.267 86 E C -1.471 175.142 176.600 0.022 0.000 0.906 86 E CA -1.301 55.112 56.400 0.022 0.000 0.781 86 E CB 1.990 31.713 29.700 0.038 0.000 1.261 86 E HN 0.385 nan 8.360 nan 0.000 0.436 87 A N 2.094 124.932 122.820 0.030 0.000 2.520 87 A HA 0.610 4.930 4.320 -0.000 0.000 0.298 87 A C -2.659 174.947 177.584 0.037 0.000 1.051 87 A CA -1.443 50.606 52.037 0.020 0.000 0.690 87 A CB 0.987 19.985 19.000 -0.003 0.000 1.281 87 A HN 0.596 nan 8.150 nan 0.000 0.402 88 P HA 0.116 nan 4.420 nan 0.000 0.270 88 P C -1.105 176.203 177.300 0.012 0.000 1.223 88 P CA 0.152 63.281 63.100 0.049 0.000 0.785 88 P CB 0.299 32.019 31.700 0.033 0.000 0.923 89 Y N 1.462 121.674 120.300 -0.147 0.000 2.535 89 Y HA 0.179 4.729 4.550 -0.000 0.000 0.349 89 Y C 1.423 177.146 175.900 -0.294 0.000 0.992 89 Y CA 0.379 58.290 58.100 -0.316 0.000 1.248 89 Y CB 0.366 38.388 38.460 -0.731 0.000 1.124 89 Y HN 0.461 nan 8.280 nan 0.000 0.520 90 T N 1.288 115.594 114.554 -0.413 0.000 3.234 90 T HA 0.115 4.465 4.350 -0.000 0.000 0.235 90 T C 0.536 175.019 174.700 -0.362 0.000 0.971 90 T CA -0.237 61.700 62.100 -0.271 0.000 1.292 90 T CB -0.263 68.508 68.868 -0.161 0.000 0.994 90 T HN 0.399 nan 8.240 nan 0.000 0.412 91 K N 4.275 124.436 120.400 -0.398 0.000 2.298 91 K HA 0.301 4.621 4.320 -0.000 0.000 0.280 91 K C -2.474 173.832 176.600 -0.491 0.000 1.032 91 K CA -1.828 54.264 56.287 -0.324 0.000 0.958 91 K CB 0.553 32.925 32.500 -0.215 0.000 0.978 91 K HN 0.150 nan 8.250 nan 0.000 0.472 92 P HA 0.081 nan 4.420 nan 0.000 0.269 92 P C -1.241 176.021 177.300 -0.063 0.000 1.209 92 P CA 0.045 63.084 63.100 -0.101 0.000 0.776 92 P CB 0.701 32.416 31.700 0.025 0.000 0.876 93 K N 0.916 121.370 120.400 0.091 0.000 2.464 93 K HA 0.370 4.689 4.320 -0.000 0.000 0.253 93 K C -0.108 176.570 176.600 0.130 0.000 0.933 93 K CA -0.642 55.698 56.287 0.088 0.000 0.801 93 K CB 2.047 34.614 32.500 0.112 0.000 1.271 93 K HN 0.333 nan 8.250 nan 0.000 0.430 94 T N 2.015 116.623 114.554 0.091 0.000 2.856 94 T HA -0.020 4.330 4.350 -0.000 0.000 0.306 94 T C 1.455 176.233 174.700 0.130 0.000 1.062 94 T CA -0.151 62.008 62.100 0.098 0.000 1.083 94 T CB 0.370 69.285 68.868 0.077 0.000 0.984 94 T HN 0.570 nan 8.240 nan 0.000 0.542 95 M N 1.249 120.938 119.600 0.149 0.000 2.149 95 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 95 M C 1.526 177.960 176.300 0.223 0.000 1.064 95 M CA 1.711 57.123 55.300 0.186 0.000 1.102 95 M CB -0.530 32.221 32.600 0.251 0.000 1.369 95 M HN 0.519 nan 8.290 nan 0.000 0.408 96 D N -0.402 120.139 120.400 0.235 0.000 2.117 96 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 96 D C 2.035 178.426 176.300 0.152 0.000 0.987 96 D CA 1.355 55.496 54.000 0.236 0.000 0.829 96 D CB -0.323 40.570 40.800 0.155 0.000 0.961 96 D HN 0.543 nan 8.370 nan 0.000 0.460 97 Q N -0.082 119.784 119.800 0.111 0.000 2.050 97 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 97 Q C 2.544 178.585 176.000 0.069 0.000 0.980 97 Q CA 0.788 56.637 55.803 0.076 0.000 0.840 97 Q CB -0.127 28.648 28.738 0.062 0.000 0.898 97 Q HN 0.308 nan 8.270 nan 0.000 0.424 98 L N -0.148 121.127 121.223 0.086 0.000 2.042 98 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 98 L C 2.408 179.277 176.870 -0.001 0.000 1.076 98 L CA 0.776 55.651 54.840 0.059 0.000 0.749 98 L CB -0.384 41.720 42.059 0.076 0.000 0.893 98 L HN 0.357 nan 8.230 nan 0.000 0.432 99 M N -0.741 118.869 119.600 0.016 0.000 2.296 99 M HA -0.136 4.344 4.480 -0.000 0.000 0.265 99 M C 2.018 178.311 176.300 -0.012 0.000 1.064 99 M CA 1.435 56.716 55.300 -0.032 0.000 1.109 99 M CB -0.896 31.739 32.600 0.059 0.000 1.396 99 M HN 0.288 nan 8.290 nan 0.000 0.430 100 E N -0.022 120.199 120.200 0.035 0.000 2.107 100 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 100 E C 1.606 178.196 176.600 -0.016 0.000 0.982 100 E CA 0.930 57.345 56.400 0.025 0.000 0.809 100 E CB -0.009 29.717 29.700 0.044 0.000 0.756 100 E HN 0.387 nan 8.360 nan 0.000 0.459 101 D N 1.130 121.518 120.400 -0.019 0.000 2.097 101 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 101 D C 1.919 178.174 176.300 -0.075 0.000 0.989 101 D CA 0.716 54.695 54.000 -0.035 0.000 0.827 101 D CB -0.122 40.673 40.800 -0.009 0.000 0.966 101 D HN 0.069 nan 8.370 nan 0.000 0.456 102 L N -0.077 121.081 121.223 -0.108 0.000 2.012 102 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 102 L C 2.418 179.158 176.870 -0.217 0.000 1.073 102 L CA 1.125 55.860 54.840 -0.176 0.000 0.748 102 L CB -0.381 41.458 42.059 -0.368 0.000 0.891 102 L HN 0.024 nan 8.230 nan 0.000 0.431 103 V N 0.032 119.841 119.914 -0.175 0.000 2.307 103 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 103 V C 2.644 178.676 176.094 -0.102 0.000 1.045 103 V CA 1.882 64.118 62.300 -0.107 0.000 1.024 103 V CB -0.826 30.996 31.823 -0.001 0.000 0.651 103 V HN 0.652 nan 8.190 nan 0.000 0.449 104 G N -0.833 107.912 108.800 -0.091 0.000 2.442 104 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 104 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 104 G C 1.658 176.460 174.900 -0.164 0.000 1.141 104 G CA 1.603 46.647 45.100 -0.094 0.000 0.763 104 G HN 0.497 nan 8.290 nan 0.000 0.554 105 T N 1.365 115.775 114.554 -0.239 0.000 2.777 105 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 105 T C 2.421 176.767 174.700 -0.590 0.000 1.040 105 T CA 0.796 62.644 62.100 -0.420 0.000 1.141 105 T CB -0.202 68.364 68.868 -0.503 0.000 0.868 105 T HN 0.153 nan 8.240 nan 0.000 0.444 106 L N 0.713 121.629 121.223 -0.511 0.000 2.042 106 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 106 L C 2.763 179.486 176.870 -0.245 0.000 1.076 106 L CA 1.555 56.157 54.840 -0.398 0.000 0.749 106 L CB -0.544 41.406 42.059 -0.182 0.000 0.893 106 L HN 0.343 nan 8.230 nan 0.000 0.432 107 E N -0.074 120.028 120.200 -0.163 0.000 2.072 107 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 107 E C 2.218 178.755 176.600 -0.104 0.000 0.985 107 E CA 1.035 57.381 56.400 -0.090 0.000 0.801 107 E CB -0.153 29.518 29.700 -0.047 0.000 0.750 107 E HN 0.407 nan 8.360 nan 0.000 0.452 108 L N 0.962 122.097 121.223 -0.146 0.000 1.989 108 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 108 L C 2.200 178.993 176.870 -0.129 0.000 1.071 108 L CA 1.365 56.132 54.840 -0.121 0.000 0.749 108 L CB -0.147 41.823 42.059 -0.148 0.000 0.890 108 L HN 0.151 nan 8.230 nan 0.000 0.431 109 L N -0.445 120.614 121.223 -0.274 0.000 2.012 109 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 109 L C 2.877 179.533 176.870 -0.357 0.000 1.073 109 L CA 1.753 56.356 54.840 -0.394 0.000 0.748 109 L CB -0.761 40.908 42.059 -0.649 0.000 0.891 109 L HN 0.348 nan 8.230 nan 0.000 0.431 110 R N 0.343 120.704 120.500 -0.230 0.000 2.096 110 R HA -0.218 4.121 4.340 -0.000 0.000 0.240 110 R C 1.811 178.147 176.300 0.060 0.000 1.139 110 R CA 2.290 58.356 56.100 -0.057 0.000 0.952 110 R CB -0.305 29.992 30.300 -0.006 0.000 0.854 110 R HN 0.352 nan 8.270 nan 0.000 0.436 111 D N 0.210 120.635 120.400 0.041 0.000 2.117 111 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 111 D C 1.843 178.232 176.300 0.149 0.000 0.982 111 D CA 1.241 55.288 54.000 0.077 0.000 0.828 111 D CB -0.183 40.643 40.800 0.043 0.000 0.967 111 D HN 0.446 nan 8.370 nan 0.000 0.464 112 E N -0.369 119.950 120.200 0.200 0.000 2.072 112 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 112 E C 2.035 179.019 176.600 0.639 0.000 0.985 112 E CA 0.587 57.216 56.400 0.382 0.000 0.801 112 E CB -0.120 29.797 29.700 0.362 0.000 0.750 112 E HN 0.303 nan 8.360 nan 0.000 0.452 113 Y N 1.200 121.707 120.300 0.345 0.000 2.207 113 Y HA -0.241 4.309 4.550 0.000 0.000 0.287 113 Y C 2.543 178.510 175.900 0.113 0.000 1.156 113 Y CA 1.323 59.626 58.100 0.339 0.000 1.182 113 Y CB -0.864 37.763 38.460 0.278 0.000 0.979 113 Y HN 0.097 nan 8.280 nan 0.000 0.521 114 Q N 0.610 120.557 119.800 0.245 0.000 2.061 114 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 114 Q C 2.055 178.059 176.000 0.006 0.000 0.984 114 Q CA 2.072 57.935 55.803 0.100 0.000 0.846 114 Q CB -0.362 28.428 28.738 0.087 0.000 0.902 114 Q HN 0.553 nan 8.270 nan 0.000 0.421 115 Q N -0.925 118.886 119.800 0.018 0.000 2.061 115 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 115 Q C 2.010 177.812 176.000 -0.329 0.000 0.984 115 Q CA 1.507 57.266 55.803 -0.073 0.000 0.846 115 Q CB -0.599 28.160 28.738 0.036 0.000 0.902 115 Q HN 0.606 nan 8.270 nan 0.000 0.421 116 G N 0.570 108.949 108.800 -0.703 0.000 2.418 116 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 116 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 116 G C 1.382 175.934 174.900 -0.580 0.000 1.158 116 G CA 0.739 45.004 45.100 -1.392 0.000 0.771 116 G HN 0.240 nan 8.290 nan 0.000 0.545 117 I N 0.535 120.928 120.570 -0.296 0.000 2.179 117 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 117 I C 2.814 178.844 176.117 -0.145 0.000 1.088 117 I CA 1.362 62.566 61.300 -0.161 0.000 1.357 117 I CB -0.220 37.743 38.000 -0.061 0.000 1.051 117 I HN 0.255 nan 8.210 nan 0.000 0.409 118 E N 0.409 120.529 120.200 -0.133 0.000 2.051 118 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 118 E C 2.134 178.664 176.600 -0.117 0.000 0.991 118 E CA 1.354 57.693 56.400 -0.102 0.000 0.799 118 E CB -0.258 29.396 29.700 -0.076 0.000 0.748 118 E HN 0.341 nan 8.360 nan 0.000 0.449 119 L N 0.717 121.838 121.223 -0.170 0.000 2.046 119 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 119 L C 2.376 179.168 176.870 -0.130 0.000 1.077 119 L CA 1.948 56.698 54.840 -0.150 0.000 0.747 119 L CB -0.678 41.260 42.059 -0.201 0.000 0.896 119 L HN 0.002 nan 8.230 nan 0.000 0.432 120 T N -1.392 113.062 114.554 -0.166 0.000 2.904 120 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 120 T C 1.530 176.176 174.700 -0.090 0.000 1.059 120 T CA 1.351 63.376 62.100 -0.125 0.000 1.137 120 T CB -0.262 68.512 68.868 -0.156 0.000 0.879 120 T HN 0.617 nan 8.240 nan 0.000 0.467 121 D N 0.560 120.907 120.400 -0.090 0.000 2.084 121 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 121 D C 2.235 178.503 176.300 -0.053 0.000 0.990 121 D CA 1.374 55.335 54.000 -0.065 0.000 0.826 121 D CB -0.024 40.740 40.800 -0.061 0.000 0.971 121 D HN 0.299 nan 8.370 nan 0.000 0.453 122 K N -0.142 120.225 120.400 -0.055 0.000 2.063 122 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 122 K C 2.039 178.617 176.600 -0.037 0.000 1.048 122 K CA 1.448 57.709 56.287 -0.043 0.000 0.928 122 K CB -0.076 32.398 32.500 -0.043 0.000 0.713 122 K HN 0.362 nan 8.250 nan 0.000 0.442 123 E N -0.859 119.316 120.200 -0.042 0.000 2.435 123 E HA -0.006 4.344 4.350 -0.000 0.000 0.195 123 E C 0.814 177.396 176.600 -0.031 0.000 1.029 123 E CA 0.453 56.833 56.400 -0.033 0.000 0.865 123 E CB 0.369 30.050 29.700 -0.032 0.000 0.833 123 E HN 0.509 nan 8.360 nan 0.000 0.510 124 G N 2.728 111.507 108.800 -0.036 0.000 2.136 124 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 124 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 124 G C -0.133 174.746 174.900 -0.035 0.000 0.989 124 G CA 0.228 45.308 45.100 -0.033 0.000 0.682 124 G HN 0.256 nan 8.290 nan 0.000 0.522 125 D N 0.598 120.973 120.400 -0.041 0.000 2.517 125 D HA 0.253 4.892 4.640 -0.000 0.000 0.220 125 D C 1.544 177.813 176.300 -0.052 0.000 1.158 125 D CA -0.489 53.486 54.000 -0.042 0.000 0.992 125 D CB -0.375 40.401 40.800 -0.040 0.000 1.058 125 D HN 0.265 nan 8.370 nan 0.000 0.516 126 N N 1.825 120.497 118.700 -0.047 0.000 2.142 126 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 126 N C 1.794 177.268 175.510 -0.061 0.000 1.023 126 N CA 0.747 53.767 53.050 -0.051 0.000 0.852 126 N CB 0.341 38.803 38.487 -0.041 0.000 0.998 126 N HN 0.254 nan 8.380 nan 0.000 0.424 127 V N 1.473 121.353 119.914 -0.056 0.000 2.295 127 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 127 V C 2.297 178.337 176.094 -0.091 0.000 1.049 127 V CA 1.837 64.097 62.300 -0.066 0.000 1.024 127 V CB -0.982 30.811 31.823 -0.051 0.000 0.648 127 V HN 0.345 nan 8.190 nan 0.000 0.447 128 T N -0.130 114.376 114.554 -0.081 0.000 2.821 128 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 128 T C 1.887 176.509 174.700 -0.129 0.000 1.046 128 T CA 1.543 63.586 62.100 -0.095 0.000 1.139 128 T CB -0.506 68.329 68.868 -0.055 0.000 0.871 128 T HN 0.547 nan 8.240 nan 0.000 0.454 129 N N 1.115 119.749 118.700 -0.111 0.000 2.018 129 N HA -0.205 4.534 4.740 -0.000 0.000 0.196 129 N C 1.368 176.803 175.510 -0.125 0.000 1.043 129 N CA 1.922 54.904 53.050 -0.114 0.000 0.856 129 N CB -0.187 38.247 38.487 -0.088 0.000 1.042 129 N HN 0.206 nan 8.380 nan 0.000 0.423 130 D N 0.767 121.096 120.400 -0.118 0.000 2.123 130 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 130 D C 1.966 178.143 176.300 -0.205 0.000 0.992 130 D CA 0.706 54.631 54.000 -0.126 0.000 0.833 130 D CB -0.352 40.390 40.800 -0.098 0.000 0.954 130 D HN 0.395 nan 8.370 nan 0.000 0.455 131 M N -0.200 119.234 119.600 -0.277 0.000 2.082 131 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 131 M C 1.526 177.356 176.300 -0.783 0.000 1.069 131 M CA 1.303 56.285 55.300 -0.531 0.000 1.102 131 M CB 0.000 32.323 32.600 -0.462 0.000 1.336 131 M HN 0.007 nan 8.290 nan 0.000 0.404 132 L N 0.448 121.398 121.223 -0.455 0.000 2.201 132 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 132 L C 2.126 178.971 176.870 -0.042 0.000 1.105 132 L CA 1.527 56.207 54.840 -0.268 0.000 0.775 132 L CB -0.840 41.119 42.059 -0.167 0.000 0.913 132 L HN 0.383 nan 8.230 nan 0.000 0.440 133 I N -1.122 119.401 120.570 -0.078 0.000 2.233 133 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 133 I C 2.558 178.697 176.117 0.038 0.000 1.093 133 I CA 1.049 62.351 61.300 0.004 0.000 1.380 133 I CB -0.452 37.532 38.000 -0.027 0.000 1.067 133 I HN 0.190 nan 8.210 nan 0.000 0.413 134 A N 1.088 123.884 122.820 -0.039 0.000 1.908 134 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 134 A C 2.099 179.819 177.584 0.227 0.000 1.181 134 A CA 1.703 53.756 52.037 0.027 0.000 0.627 134 A CB -0.893 18.071 19.000 -0.059 0.000 0.818 134 A HN 0.333 nan 8.150 nan 0.000 0.445 135 F N -0.014 120.011 119.950 0.125 0.000 2.171 135 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 135 F C 2.205 178.163 175.800 0.263 0.000 1.090 135 F CA 1.290 59.419 58.000 0.215 0.000 1.293 135 F CB -0.868 38.355 39.000 0.372 0.000 1.013 135 F HN 0.266 nan 8.300 nan 0.000 0.486 136 K N 0.289 120.970 120.400 0.470 0.000 2.097 136 K HA -0.061 4.258 4.320 -0.000 0.000 0.205 136 K C 2.253 178.977 176.600 0.206 0.000 1.050 136 K CA 0.949 57.426 56.287 0.318 0.000 0.938 136 K CB -0.170 32.494 32.500 0.274 0.000 0.718 136 K HN 0.124 nan 8.250 nan 0.000 0.442 137 A N 0.454 123.376 122.820 0.170 0.000 1.908 137 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 137 A C 2.165 179.808 177.584 0.098 0.000 1.181 137 A CA 2.280 54.384 52.037 0.110 0.000 0.627 137 A CB -0.890 18.158 19.000 0.080 0.000 0.818 137 A HN 0.419 nan 8.150 nan 0.000 0.445 138 S N -0.561 115.205 115.700 0.110 0.000 2.345 138 S HA -0.094 4.376 4.470 -0.000 0.000 0.219 138 S C 1.935 176.572 174.600 0.062 0.000 1.031 138 S CA 1.241 59.450 58.200 0.016 0.000 0.984 138 S CB -0.534 62.676 63.200 0.018 0.000 0.874 138 S HN 0.467 nan 8.310 nan 0.000 0.451 139 I N 1.874 122.598 120.570 0.257 0.000 2.118 139 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 139 I C 2.220 178.489 176.117 0.253 0.000 1.070 139 I CA 1.717 63.224 61.300 0.346 0.000 1.327 139 I CB -0.540 37.597 38.000 0.229 0.000 1.034 139 I HN 0.286 nan 8.210 nan 0.000 0.405 140 D N 0.662 121.172 120.400 0.183 0.000 2.133 140 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 140 D C 2.084 178.518 176.300 0.224 0.000 0.997 140 D CA 1.297 55.401 54.000 0.173 0.000 0.840 140 D CB -0.205 40.673 40.800 0.130 0.000 0.947 140 D HN 0.318 nan 8.370 nan 0.000 0.452 141 K N -0.271 120.241 120.400 0.187 0.000 2.025 141 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 141 K C 2.109 178.857 176.600 0.246 0.000 1.049 141 K CA 1.017 57.459 56.287 0.258 0.000 0.933 141 K CB 0.029 32.591 32.500 0.104 0.000 0.714 141 K HN 0.173 nan 8.250 nan 0.000 0.438 142 H N 0.723 119.951 119.070 0.263 0.000 2.353 142 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 142 H C 2.236 177.760 175.328 0.326 0.000 1.103 142 H CA 1.801 58.032 56.048 0.306 0.000 1.293 142 H CB -0.352 29.648 29.762 0.395 0.000 1.372 142 H HN 0.241 nan 8.280 nan 0.000 0.501 143 I N -0.253 120.548 120.570 0.385 0.000 2.179 143 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 143 I C 2.694 178.980 176.117 0.282 0.000 1.088 143 I CA 1.407 62.881 61.300 0.290 0.000 1.357 143 I CB -0.373 37.752 38.000 0.208 0.000 1.051 143 I HN 0.288 nan 8.210 nan 0.000 0.409 144 W N 1.849 123.233 121.300 0.141 0.000 2.318 144 W HA -0.273 4.386 4.660 -0.000 0.000 0.313 144 W C 2.277 178.858 176.519 0.103 0.000 1.221 144 W CA 1.708 59.113 57.345 0.100 0.000 1.266 144 W CB -0.475 29.022 29.460 0.062 0.000 1.150 144 W HN 0.016 nan 8.180 nan 0.000 0.496 145 M N -0.919 118.361 119.600 -0.534 0.000 2.123 145 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 145 M C 2.141 178.193 176.300 -0.413 0.000 1.069 145 M CA 1.662 56.476 55.300 -0.809 0.000 1.133 145 M CB -1.000 31.139 32.600 -0.769 0.000 1.356 145 M HN -0.055 nan 8.290 nan 0.000 0.415 146 F N 0.848 120.747 119.950 -0.085 0.000 2.186 146 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 146 F C 2.479 178.333 175.800 0.090 0.000 1.090 146 F CA 1.107 59.106 58.000 -0.001 0.000 1.307 146 F CB -0.438 38.548 39.000 -0.023 0.000 1.019 146 F HN -0.019 nan 8.300 nan 0.000 0.489 147 K N 0.322 120.854 120.400 0.220 0.000 2.057 147 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 147 K C 2.338 179.017 176.600 0.131 0.000 1.049 147 K CA 1.222 57.614 56.287 0.176 0.000 0.931 147 K CB -0.919 31.680 32.500 0.165 0.000 0.714 147 K HN 0.257 nan 8.250 nan 0.000 0.440 148 A N 1.167 124.017 122.820 0.050 0.000 1.883 148 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 148 A C 2.100 179.709 177.584 0.041 0.000 1.186 148 A CA 1.507 53.555 52.037 0.018 0.000 0.624 148 A CB -0.882 18.052 19.000 -0.110 0.000 0.822 148 A HN 0.352 nan 8.150 nan 0.000 0.444 149 F N 0.584 120.484 119.950 -0.083 0.000 2.154 149 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 149 F C 1.596 177.410 175.800 0.023 0.000 1.087 149 F CA 1.852 59.830 58.000 -0.037 0.000 1.274 149 F CB -0.156 38.820 39.000 -0.040 0.000 1.009 149 F HN 0.135 nan 8.300 nan 0.000 0.485 150 L N 0.204 121.536 121.223 0.183 0.000 2.610 150 L HA 0.180 4.520 4.340 -0.000 0.000 0.232 150 L C 1.560 178.434 176.870 0.006 0.000 1.149 150 L CA 0.545 55.440 54.840 0.091 0.000 0.872 150 L CB -1.107 41.065 42.059 0.189 0.000 0.992 150 L HN 0.427 nan 8.230 nan 0.000 0.447 151 G N 0.861 109.654 108.800 -0.011 0.000 2.221 151 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 151 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 151 G C 0.068 174.989 174.900 0.035 0.000 1.041 151 G CA 0.186 45.284 45.100 -0.004 0.000 0.807 151 G HN 0.403 nan 8.290 nan 0.000 0.502 152 K N -0.531 119.908 120.400 0.065 0.000 2.395 152 K HA 0.781 5.101 4.320 -0.000 0.000 0.247 152 K C 0.567 177.230 176.600 0.106 0.000 0.973 152 K CA -0.349 55.985 56.287 0.078 0.000 0.828 152 K CB 1.942 34.493 32.500 0.084 0.000 1.272 152 K HN 0.515 nan 8.250 nan 0.000 0.439 153 A N 1.810 124.690 122.820 0.101 0.000 2.406 153 A HA 0.227 4.547 4.320 -0.000 0.000 0.243 153 A C -1.843 175.827 177.584 0.143 0.000 1.082 153 A CA -0.936 51.175 52.037 0.123 0.000 0.786 153 A CB -0.243 18.811 19.000 0.089 0.000 1.029 153 A HN 0.482 nan 8.150 nan 0.000 0.495 154 P HA -0.051 nan 4.420 nan 0.000 0.218 154 P C 0.556 177.935 177.300 0.133 0.000 1.149 154 P CA 1.080 64.298 63.100 0.196 0.000 0.817 154 P CB 0.072 31.916 31.700 0.241 0.000 0.785 155 L N -1.538 119.745 121.223 0.100 0.000 2.872 155 L HA 0.278 4.618 4.340 -0.000 0.000 0.245 155 L C 0.772 177.678 176.870 0.060 0.000 1.211 155 L CA 0.025 54.908 54.840 0.073 0.000 1.013 155 L CB -0.103 41.991 42.059 0.058 0.000 1.326 155 L HN 0.005 nan 8.230 nan 0.000 0.525 156 E N 0.000 120.240 120.200 0.067 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.433 56.400 0.054 0.000 0.976 156 E CB 0.000 29.732 29.700 0.053 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440