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_N 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 0.000 176.107 176.094 0.021 0.000 1.182 7 V CA 0.000 62.314 62.300 0.023 0.000 1.235 7 V CB 0.000 31.844 31.823 0.034 0.000 1.184 8 D N -2.142 118.282 120.400 0.041 0.000 2.570 8 D HA 0.487 5.128 4.640 0.001 0.000 0.244 8 D C 0.516 176.859 176.300 0.072 0.000 1.178 8 D CA 0.249 54.270 54.000 0.036 0.000 0.881 8 D CB 1.526 42.341 40.800 0.026 0.000 1.453 8 D HN 0.459 nan 8.370 nan 0.000 0.447 9 T N 0.339 114.925 114.554 0.054 0.000 2.665 9 T HA -0.169 4.181 4.350 0.001 0.000 0.268 9 T C 1.510 176.286 174.700 0.127 0.000 1.035 9 T CA 1.679 63.834 62.100 0.091 0.000 1.151 9 T CB -0.205 68.687 68.868 0.039 0.000 0.862 9 T HN 0.433 nan 8.240 nan 0.000 0.438 10 K N 0.872 121.312 120.400 0.066 0.000 2.032 10 K HA -0.154 4.166 4.320 0.001 0.000 0.209 10 K C 2.476 179.099 176.600 0.038 0.000 1.048 10 K CA 1.589 57.896 56.287 0.033 0.000 0.927 10 K CB -0.170 32.332 32.500 0.003 0.000 0.712 10 K HN 0.487 nan 8.250 nan 0.000 0.441 11 E N -0.076 120.166 120.200 0.071 0.000 2.077 11 E HA -0.198 4.152 4.350 0.001 0.000 0.193 11 E C 1.841 178.529 176.600 0.148 0.000 0.989 11 E CA 1.139 57.595 56.400 0.094 0.000 0.800 11 E CB -0.152 29.610 29.700 0.104 0.000 0.746 11 E HN 0.241 nan 8.360 nan 0.000 0.452 12 F N 1.174 121.152 119.950 0.047 0.000 2.084 12 F HA -0.187 4.340 4.527 0.000 0.000 0.296 12 F C 1.931 177.788 175.800 0.094 0.000 1.111 12 F CA 0.925 58.966 58.000 0.069 0.000 1.224 12 F CB -0.222 38.792 39.000 0.024 0.000 0.991 12 F HN -0.063 nan 8.300 nan 0.000 0.471 13 L N 1.137 122.366 121.223 0.011 0.000 2.043 13 L HA -0.283 4.057 4.340 0.001 0.000 0.212 13 L C 2.238 179.040 176.870 -0.113 0.000 1.075 13 L CA 1.751 56.538 54.840 -0.088 0.000 0.752 13 L CB -1.690 40.390 42.059 0.034 0.000 0.891 13 L HN 0.245 nan 8.230 nan 0.000 0.432 14 N N -1.624 117.032 118.700 -0.073 0.000 2.188 14 N HA -0.213 4.527 4.740 0.001 0.000 0.184 14 N C 2.018 177.604 175.510 0.127 0.000 1.018 14 N CA 0.993 53.981 53.050 -0.103 0.000 0.858 14 N CB -0.190 38.079 38.487 -0.363 0.000 0.989 14 N HN 0.476 nan 8.380 nan 0.000 0.426 15 H N 0.265 119.354 119.070 0.031 0.000 2.319 15 H HA -0.078 4.479 4.556 0.000 0.000 0.299 15 H C 1.128 176.425 175.328 -0.051 0.000 1.092 15 H CA 1.436 57.513 56.048 0.049 0.000 1.302 15 H CB 0.428 30.171 29.762 -0.033 0.000 1.373 15 H HN 0.243 nan 8.280 nan 0.000 0.497 16 Q N 0.323 119.996 119.800 -0.211 0.000 2.224 16 Q HA -0.066 4.275 4.340 0.001 0.000 0.203 16 Q C 2.710 178.640 176.000 -0.116 0.000 0.970 16 Q CA 0.613 56.302 55.803 -0.189 0.000 0.865 16 Q CB -0.489 28.084 28.738 -0.275 0.000 0.922 16 Q HN 0.356 nan 8.270 nan 0.000 0.445 17 V N 1.241 121.107 119.914 -0.080 0.000 2.343 17 V HA -0.267 3.853 4.120 0.001 0.000 0.247 17 V C 2.323 178.285 176.094 -0.220 0.000 1.051 17 V CA 1.823 64.073 62.300 -0.083 0.000 1.036 17 V CB -1.030 30.821 31.823 0.046 0.000 0.654 17 V HN 0.335 nan 8.190 nan 0.000 0.451 18 A N 0.171 122.954 122.820 -0.062 0.000 1.873 18 A HA -0.196 4.124 4.320 0.001 0.000 0.215 18 A C 2.088 179.524 177.584 -0.247 0.000 1.186 18 A CA 1.872 53.849 52.037 -0.100 0.000 0.616 18 A CB -0.679 18.341 19.000 0.034 0.000 0.823 18 A HN 0.557 nan 8.150 nan 0.000 0.442 19 N N 0.022 118.572 118.700 -0.249 0.000 2.069 19 N HA -0.133 4.607 4.740 0.001 0.000 0.191 19 N C 1.438 176.867 175.510 -0.134 0.000 1.031 19 N CA 1.302 54.234 53.050 -0.198 0.000 0.852 19 N CB -0.485 37.897 38.487 -0.175 0.000 1.018 19 N HN 0.280 nan 8.380 nan 0.000 0.423 20 L N 1.633 122.779 121.223 -0.129 0.000 2.141 20 L HA 0.001 4.341 4.340 0.001 0.000 0.209 20 L C 1.828 178.584 176.870 -0.191 0.000 1.094 20 L CA 1.181 55.977 54.840 -0.074 0.000 0.763 20 L CB -1.132 40.894 42.059 -0.055 0.000 0.908 20 L HN 0.237 nan 8.230 nan 0.000 0.437 21 N N -0.612 117.866 118.700 -0.369 0.000 2.188 21 N HA -0.121 4.620 4.740 0.001 0.000 0.184 21 N C 1.869 177.253 175.510 -0.211 0.000 1.018 21 N CA 1.245 54.034 53.050 -0.434 0.000 0.858 21 N CB 0.158 38.012 38.487 -1.054 0.000 0.989 21 N HN 0.174 nan 8.380 nan 0.000 0.426 22 V N 1.261 121.086 119.914 -0.148 0.000 2.307 22 V HA -0.188 3.933 4.120 0.001 0.000 0.245 22 V C 2.097 178.191 176.094 -0.000 0.000 1.045 22 V CA 1.203 63.478 62.300 -0.041 0.000 1.024 22 V CB -0.671 31.134 31.823 -0.030 0.000 0.651 22 V HN 0.153 nan 8.190 nan 0.000 0.449 23 F N 1.455 121.277 119.950 -0.213 0.000 2.095 23 F HA -0.208 4.320 4.527 0.001 0.000 0.298 23 F C 2.525 178.161 175.800 -0.272 0.000 1.104 23 F CA 2.248 60.088 58.000 -0.267 0.000 1.232 23 F CB -1.088 37.700 39.000 -0.352 0.000 0.987 23 F HN 0.106 nan 8.300 nan 0.000 0.475 24 T N 0.277 114.616 114.554 -0.360 0.000 2.665 24 T HA -0.188 4.162 4.350 0.001 0.000 0.268 24 T C 2.231 176.792 174.700 -0.233 0.000 1.035 24 T CA 1.984 63.817 62.100 -0.444 0.000 1.151 24 T CB -0.612 67.987 68.868 -0.448 0.000 0.862 24 T HN 0.122 nan 8.240 nan 0.000 0.438 25 V N 1.327 121.172 119.914 -0.114 0.000 2.407 25 V HA -0.145 3.975 4.120 0.001 0.000 0.248 25 V C 2.460 178.498 176.094 -0.094 0.000 1.055 25 V CA 1.728 64.003 62.300 -0.041 0.000 1.049 25 V CB -0.530 31.320 31.823 0.045 0.000 0.662 25 V HN 0.462 nan 8.190 nan 0.000 0.455 26 K N 0.142 120.490 120.400 -0.088 0.000 2.032 26 K HA -0.183 4.137 4.320 0.001 0.000 0.209 26 K C 2.129 178.626 176.600 -0.173 0.000 1.048 26 K CA 1.852 58.097 56.287 -0.069 0.000 0.927 26 K CB -0.281 32.233 32.500 0.023 0.000 0.712 26 K HN 0.418 nan 8.250 nan 0.000 0.441 27 I N 0.688 121.058 120.570 -0.335 0.000 2.151 27 I HA -0.343 3.827 4.170 0.001 0.000 0.243 27 I C 2.410 178.319 176.117 -0.347 0.000 1.080 27 I CA 1.376 62.435 61.300 -0.401 0.000 1.339 27 I CB -0.508 37.157 38.000 -0.558 0.000 1.039 27 I HN 0.306 nan 8.210 nan 0.000 0.409 28 H N 0.382 119.136 119.070 -0.527 0.000 2.352 28 H HA -0.232 4.324 4.556 0.001 0.000 0.299 28 H C 2.144 176.825 175.328 -1.078 0.000 1.097 28 H CA 1.762 57.195 56.048 -1.025 0.000 1.311 28 H CB -0.457 28.533 29.762 -1.286 0.000 1.377 28 H HN 0.442 nan 8.280 nan 0.000 0.504 29 Q N 0.322 119.887 119.800 -0.392 0.000 2.045 29 Q HA -0.141 4.199 4.340 0.001 0.000 0.206 29 Q C 2.336 178.375 176.000 0.065 0.000 0.991 29 Q CA 1.905 57.713 55.803 0.009 0.000 0.851 29 Q CB -0.172 28.638 28.738 0.120 0.000 0.911 29 Q HN 0.442 nan 8.270 nan 0.000 0.418 30 I N -0.143 120.406 120.570 -0.034 0.000 2.226 30 I HA -0.288 3.882 4.170 0.001 0.000 0.245 30 I C 2.467 178.573 176.117 -0.019 0.000 1.100 30 I CA 1.561 62.852 61.300 -0.014 0.000 1.374 30 I CB -0.446 37.516 38.000 -0.065 0.000 1.057 30 I HN 0.414 nan 8.210 nan 0.000 0.413 31 H N 0.320 119.259 119.070 -0.219 0.000 2.319 31 H HA -0.230 4.326 4.556 0.001 0.000 0.299 31 H C 1.944 177.282 175.328 0.016 0.000 1.092 31 H CA 2.106 58.017 56.048 -0.229 0.000 1.302 31 H CB -0.066 29.436 29.762 -0.434 0.000 1.373 31 H HN 0.261 nan 8.280 nan 0.000 0.497 32 W N -0.386 120.856 121.300 -0.097 0.000 2.409 32 W HA -0.069 4.592 4.660 0.001 0.000 0.299 32 W C 1.592 177.888 176.519 -0.372 0.000 1.203 32 W CA 0.721 57.894 57.345 -0.288 0.000 1.298 32 W CB -1.142 28.056 29.460 -0.435 0.000 1.127 32 W HN 0.323 nan 8.180 nan 0.000 0.528 33 Y N 0.159 120.456 120.300 -0.004 0.000 2.510 33 Y HA 0.091 4.641 4.550 0.001 0.000 0.273 33 Y C 1.664 177.475 175.900 -0.147 0.000 1.119 33 Y CA -0.054 57.882 58.100 -0.274 0.000 1.286 33 Y CB -0.718 37.158 38.460 -0.974 0.000 1.061 33 Y HN -0.226 nan 8.280 nan 0.000 0.542 34 M N 0.794 120.460 119.600 0.109 0.000 2.245 34 M HA 0.192 4.673 4.480 0.001 0.000 0.335 34 M C -0.466 175.975 176.300 0.234 0.000 1.155 34 M CA 1.109 56.506 55.300 0.161 0.000 1.055 34 M CB 0.607 33.277 32.600 0.117 0.000 1.670 34 M HN 0.034 nan 8.290 nan 0.000 0.447 35 R N 1.516 122.126 120.500 0.182 0.000 2.774 35 R HA 0.881 5.221 4.340 0.001 0.000 0.272 35 R C -0.629 175.737 176.300 0.111 0.000 1.000 35 R CA -0.394 55.768 56.100 0.103 0.000 0.906 35 R CB 2.452 32.772 30.300 0.034 0.000 1.227 35 R HN 1.143 nan 8.270 nan 0.000 0.468 36 G N -0.250 108.586 108.800 0.061 0.000 2.381 36 G HA2 -0.137 3.823 3.960 0.001 0.000 0.672 36 G HA3 -0.137 3.823 3.960 0.001 0.000 0.672 36 G C -0.143 174.852 174.900 0.158 0.000 1.324 36 G CA -0.732 44.398 45.100 0.049 0.000 0.975 36 G HN 0.848 nan 8.290 nan 0.000 0.593 37 H N -0.155 118.985 119.070 0.116 0.000 2.518 37 H HA -0.046 4.510 4.556 0.001 0.000 0.289 37 H C 2.069 177.507 175.328 0.184 0.000 1.051 37 H CA 1.431 57.559 56.048 0.134 0.000 1.280 37 H CB 0.249 30.077 29.762 0.110 0.000 1.380 37 H HN 0.386 nan 8.280 nan 0.000 0.566 38 N N 0.061 118.955 118.700 0.323 0.000 2.276 38 N HA 0.004 4.745 4.740 0.001 0.000 0.212 38 N C 0.788 176.415 175.510 0.196 0.000 1.127 38 N CA -0.267 52.955 53.050 0.287 0.000 0.834 38 N CB 0.147 38.862 38.487 0.380 0.000 1.014 38 N HN 0.218 nan 8.380 nan 0.000 0.491 39 F N 0.833 120.787 119.950 0.007 0.000 2.043 39 F HA -0.239 4.288 4.527 0.000 0.000 0.297 39 F C 1.348 177.047 175.800 -0.168 0.000 1.121 39 F CA 1.724 59.617 58.000 -0.178 0.000 1.199 39 F CB -0.168 38.568 39.000 -0.440 0.000 0.968 39 F HN -0.020 nan 8.300 nan 0.000 0.478 40 F N 0.052 120.089 119.950 0.144 0.000 2.102 40 F HA -0.176 4.352 4.527 0.001 0.000 0.298 40 F C 2.936 178.721 175.800 -0.025 0.000 1.105 40 F CA 1.878 59.904 58.000 0.043 0.000 1.239 40 F CB -1.583 37.508 39.000 0.152 0.000 0.991 40 F HN 0.053 nan 8.300 nan 0.000 0.474 41 T N -0.250 114.411 114.554 0.178 0.000 2.708 41 T HA -0.133 4.217 4.350 0.001 0.000 0.266 41 T C 1.975 176.672 174.700 -0.005 0.000 1.037 41 T CA 1.218 63.368 62.100 0.085 0.000 1.146 41 T CB -0.294 68.628 68.868 0.090 0.000 0.865 41 T HN -0.020 nan 8.240 nan 0.000 0.435 42 L N 0.458 121.644 121.223 -0.060 0.000 2.179 42 L HA 0.151 4.491 4.340 0.001 0.000 0.208 42 L C 2.224 179.017 176.870 -0.128 0.000 1.096 42 L CA 1.587 56.362 54.840 -0.108 0.000 0.779 42 L CB -1.444 40.531 42.059 -0.140 0.000 0.922 42 L HN 0.475 nan 8.230 nan 0.000 0.443 43 H N 0.055 118.890 119.070 -0.391 0.000 2.319 43 H HA -0.145 4.411 4.556 0.000 0.000 0.299 43 H C 2.167 177.459 175.328 -0.060 0.000 1.092 43 H CA 2.139 57.927 56.048 -0.433 0.000 1.302 43 H CB 0.327 29.491 29.762 -0.995 0.000 1.373 43 H HN 0.361 nan 8.280 nan 0.000 0.497 44 E N -0.339 119.846 120.200 -0.025 0.000 2.072 44 E HA -0.168 4.182 4.350 0.001 0.000 0.191 44 E C 2.155 178.737 176.600 -0.030 0.000 0.985 44 E CA 0.868 57.265 56.400 -0.005 0.000 0.801 44 E CB 0.034 29.764 29.700 0.049 0.000 0.750 44 E HN 0.186 nan 8.360 nan 0.000 0.452 45 K N 0.730 121.117 120.400 -0.021 0.000 2.074 45 K HA -0.166 4.155 4.320 0.001 0.000 0.209 45 K C 1.907 178.499 176.600 -0.014 0.000 1.048 45 K CA 1.392 57.680 56.287 0.001 0.000 0.926 45 K CB -0.078 32.432 32.500 0.018 0.000 0.713 45 K HN 0.025 nan 8.250 nan 0.000 0.444 46 M N 0.917 120.478 119.600 -0.065 0.000 2.229 46 M HA -0.112 4.368 4.480 0.001 0.000 0.264 46 M C 1.316 177.489 176.300 -0.211 0.000 1.063 46 M CA 1.450 56.666 55.300 -0.141 0.000 1.114 46 M CB -0.927 31.596 32.600 -0.128 0.000 1.387 46 M HN 0.129 nan 8.290 nan 0.000 0.420 47 D N 0.892 121.154 120.400 -0.230 0.000 2.117 47 D HA -0.149 4.491 4.640 0.001 0.000 0.197 47 D C 1.538 177.792 176.300 -0.076 0.000 0.987 47 D CA 1.182 55.052 54.000 -0.218 0.000 0.829 47 D CB -0.209 40.478 40.800 -0.188 0.000 0.961 47 D HN 0.296 nan 8.370 nan 0.000 0.460 48 D N 0.240 120.611 120.400 -0.047 0.000 2.104 48 D HA -0.135 4.506 4.640 0.001 0.000 0.194 48 D C 2.191 178.479 176.300 -0.019 0.000 0.994 48 D CA 0.437 54.429 54.000 -0.013 0.000 0.830 48 D CB -0.357 40.455 40.800 0.020 0.000 0.959 48 D HN 0.114 nan 8.370 nan 0.000 0.452 49 L N -0.121 121.082 121.223 -0.033 0.000 2.046 49 L HA -0.158 4.182 4.340 0.001 0.000 0.208 49 L C 2.275 179.113 176.870 -0.053 0.000 1.077 49 L CA 1.282 56.106 54.840 -0.026 0.000 0.747 49 L CB -0.947 41.024 42.059 -0.146 0.000 0.896 49 L HN 0.110 nan 8.230 nan 0.000 0.432 50 Y N -0.326 119.803 120.300 -0.285 0.000 2.097 50 Y HA -0.330 4.220 4.550 0.000 0.000 0.282 50 Y C 2.715 178.469 175.900 -0.244 0.000 1.152 50 Y CA 2.106 59.982 58.100 -0.374 0.000 1.136 50 Y CB -0.148 38.007 38.460 -0.508 0.000 0.975 50 Y HN 0.155 nan 8.280 nan 0.000 0.498 51 S N -0.054 115.584 115.700 -0.103 0.000 2.353 51 S HA -0.273 4.198 4.470 0.001 0.000 0.222 51 S C 1.940 176.419 174.600 -0.202 0.000 1.035 51 S CA 1.560 59.680 58.200 -0.132 0.000 1.025 51 S CB -0.505 62.669 63.200 -0.044 0.000 0.902 51 S HN 0.597 nan 8.310 nan 0.000 0.440 52 E N 0.110 120.197 120.200 -0.189 0.000 2.058 52 E HA -0.161 4.189 4.350 0.001 0.000 0.194 52 E C 1.591 177.915 176.600 -0.460 0.000 0.997 52 E CA 1.227 57.449 56.400 -0.296 0.000 0.801 52 E CB -0.158 29.355 29.700 -0.312 0.000 0.746 52 E HN 0.554 nan 8.360 nan 0.000 0.450 53 F N -0.067 119.701 119.950 -0.304 0.000 2.456 53 F HA 0.104 4.632 4.527 0.001 0.000 0.298 53 F C 2.298 177.866 175.800 -0.386 0.000 1.104 53 F CA 0.806 58.607 58.000 -0.331 0.000 1.435 53 F CB -0.316 38.481 39.000 -0.339 0.000 1.078 53 F HN 0.127 nan 8.300 nan 0.000 0.546 54 G N -0.385 108.202 108.800 -0.355 0.000 2.432 54 G HA2 -0.281 3.679 3.960 0.001 0.000 0.219 54 G HA3 -0.281 3.679 3.960 0.001 0.000 0.219 54 G C 1.505 176.260 174.900 -0.243 0.000 1.135 54 G CA 0.990 45.861 45.100 -0.381 0.000 0.767 54 G HN 0.303 nan 8.290 nan 0.000 0.550 55 E N 0.512 120.573 120.200 -0.231 0.000 2.112 55 E HA -0.026 4.325 4.350 0.001 0.000 0.190 55 E C 2.450 178.934 176.600 -0.193 0.000 0.979 55 E CA 0.988 57.287 56.400 -0.169 0.000 0.814 55 E CB -0.375 29.239 29.700 -0.143 0.000 0.762 55 E HN 0.518 nan 8.360 nan 0.000 0.460 56 Q N -0.446 119.142 119.800 -0.353 0.000 2.096 56 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 56 Q C 2.138 177.983 176.000 -0.259 0.000 0.982 56 Q CA 1.740 57.197 55.803 -0.576 0.000 0.850 56 Q CB -0.235 28.012 28.738 -0.818 0.000 0.901 56 Q HN 0.387 nan 8.270 nan 0.000 0.422 57 M N 0.866 120.360 119.600 -0.176 0.000 2.067 57 M HA -0.207 4.273 4.480 0.001 0.000 0.260 57 M C 1.037 177.299 176.300 -0.063 0.000 1.069 57 M CA 1.784 57.016 55.300 -0.112 0.000 1.117 57 M CB -0.443 32.065 32.600 -0.154 0.000 1.334 57 M HN 0.120 nan 8.290 nan 0.000 0.407 58 D N 0.515 120.878 120.400 -0.063 0.000 2.116 58 D HA -0.194 4.446 4.640 0.001 0.000 0.193 58 D C 1.899 178.209 176.300 0.018 0.000 0.998 58 D CA 1.599 55.587 54.000 -0.021 0.000 0.836 58 D CB -0.378 40.406 40.800 -0.026 0.000 0.951 58 D HN 0.560 nan 8.370 nan 0.000 0.449 59 E N 0.137 120.366 120.200 0.047 0.000 2.072 59 E HA -0.097 4.254 4.350 0.001 0.000 0.191 59 E C 2.343 179.027 176.600 0.141 0.000 0.985 59 E CA 0.423 56.897 56.400 0.122 0.000 0.801 59 E CB 0.132 29.985 29.700 0.256 0.000 0.750 59 E HN 0.066 nan 8.360 nan 0.000 0.452 60 V N 1.671 121.678 119.914 0.156 0.000 2.233 60 V HA -0.328 3.793 4.120 0.001 0.000 0.247 60 V C 2.411 178.532 176.094 0.046 0.000 1.050 60 V CA 2.080 64.448 62.300 0.113 0.000 1.010 60 V CB -0.863 31.007 31.823 0.077 0.000 0.637 60 V HN 0.341 nan 8.190 nan 0.000 0.444 61 A N -0.704 122.131 122.820 0.026 0.000 1.940 61 A HA -0.276 4.045 4.320 0.001 0.000 0.219 61 A C 2.170 179.764 177.584 0.017 0.000 1.176 61 A CA 2.153 54.199 52.037 0.016 0.000 0.631 61 A CB -0.496 18.518 19.000 0.024 0.000 0.814 61 A HN 0.672 nan 8.150 nan 0.000 0.446 62 E N -1.368 118.847 120.200 0.025 0.000 2.158 62 E HA -0.122 4.228 4.350 0.001 0.000 0.191 62 E C 2.245 178.856 176.600 0.017 0.000 0.982 62 E CA 0.762 57.174 56.400 0.021 0.000 0.823 62 E CB -0.048 29.666 29.700 0.023 0.000 0.766 62 E HN 0.457 nan 8.360 nan 0.000 0.468 63 R N 1.188 121.703 120.500 0.025 0.000 2.092 63 R HA -0.127 4.213 4.340 0.001 0.000 0.231 63 R C 2.103 178.408 176.300 0.008 0.000 1.119 63 R CA 0.875 56.984 56.100 0.015 0.000 0.970 63 R CB -0.629 29.681 30.300 0.017 0.000 0.864 63 R HN 0.163 nan 8.270 nan 0.000 0.440 64 L N -0.182 121.046 121.223 0.008 0.000 2.046 64 L HA -0.084 4.257 4.340 0.001 0.000 0.208 64 L C 1.712 178.575 176.870 -0.012 0.000 1.077 64 L CA 1.617 56.454 54.840 -0.006 0.000 0.747 64 L CB -0.747 41.298 42.059 -0.023 0.000 0.896 64 L HN 0.224 nan 8.230 nan 0.000 0.432 65 L N 0.092 121.310 121.223 -0.008 0.000 2.012 65 L HA -0.161 4.180 4.340 0.001 0.000 0.210 65 L C 2.708 179.575 176.870 -0.005 0.000 1.073 65 L CA 2.096 56.932 54.840 -0.007 0.000 0.748 65 L CB -1.882 40.177 42.059 0.000 0.000 0.891 65 L HN 0.417 nan 8.230 nan 0.000 0.431 66 A N -0.327 122.491 122.820 -0.002 0.000 2.019 66 A HA -0.134 4.186 4.320 0.001 0.000 0.219 66 A C 1.977 179.558 177.584 -0.005 0.000 1.164 66 A CA 1.571 53.607 52.037 -0.003 0.000 0.644 66 A CB -0.725 18.274 19.000 -0.002 0.000 0.805 66 A HN 0.591 nan 8.150 nan 0.000 0.449 67 I N -5.409 115.157 120.570 -0.005 0.000 3.883 67 I HA 0.507 4.677 4.170 0.001 0.000 0.326 67 I C 1.069 177.182 176.117 -0.007 0.000 1.283 67 I CA 0.617 61.913 61.300 -0.006 0.000 1.161 67 I CB 0.100 38.098 38.000 -0.004 0.000 1.012 67 I HN 0.300 nan 8.210 nan 0.000 0.421 68 G N 0.921 109.716 108.800 -0.009 0.000 2.163 68 G HA2 -0.156 3.804 3.960 0.001 0.000 0.213 68 G HA3 -0.156 3.804 3.960 0.001 0.000 0.213 68 G C 0.437 175.327 174.900 -0.017 0.000 0.991 68 G CA -0.334 44.759 45.100 -0.010 0.000 0.653 68 G HN 0.808 nan 8.290 nan 0.000 0.518 69 G N -0.510 108.277 108.800 -0.023 0.000 2.522 69 G HA2 0.599 4.560 3.960 0.001 0.000 0.304 69 G HA3 0.599 4.560 3.960 0.001 0.000 0.304 69 G C -0.134 174.736 174.900 -0.050 0.000 1.210 69 G CA 0.361 45.437 45.100 -0.041 0.000 0.960 69 G HN 0.886 nan 8.290 nan 0.000 0.497 70 S N 2.046 117.697 115.700 -0.082 0.000 2.718 70 S HA 0.423 4.893 4.470 0.001 0.000 0.294 70 S C -2.542 171.966 174.600 -0.153 0.000 1.157 70 S CA -0.696 57.454 58.200 -0.084 0.000 1.121 70 S CB 1.859 65.021 63.200 -0.063 0.000 1.015 70 S HN 0.566 nan 8.310 nan 0.000 0.479 71 P HA 0.183 nan 4.420 nan 0.000 0.268 71 P C -0.426 176.836 177.300 -0.063 0.000 1.205 71 P CA -0.398 62.630 63.100 -0.119 0.000 0.771 71 P CB 0.248 31.950 31.700 0.003 0.000 0.858 72 F N 1.108 121.131 119.950 0.121 0.000 2.628 72 F HA 0.049 4.577 4.527 0.001 0.000 0.362 72 F C 1.724 177.605 175.800 0.136 0.000 1.148 72 F CA 0.924 58.989 58.000 0.109 0.000 1.352 72 F CB -0.397 38.724 39.000 0.202 0.000 1.081 72 F HN 0.391 nan 8.300 nan 0.000 0.605 73 S N -1.325 114.421 115.700 0.077 0.000 3.078 73 S HA 0.292 4.762 4.470 0.001 0.000 0.248 73 S C -0.340 174.119 174.600 -0.235 0.000 0.857 73 S CA 0.035 58.239 58.200 0.007 0.000 1.139 73 S CB -0.437 62.806 63.200 0.073 0.000 1.186 73 S HN 0.795 nan 8.310 nan 0.000 0.567 74 T N -1.263 112.892 114.554 -0.666 0.000 2.883 74 T HA 0.675 5.025 4.350 0.001 0.000 0.301 74 T C 0.580 174.712 174.700 -0.946 0.000 1.158 74 T CA -0.840 60.931 62.100 -0.548 0.000 1.007 74 T CB 0.977 69.674 68.868 -0.286 0.000 1.186 74 T HN -0.067 nan 8.240 nan 0.000 0.499 75 L N 1.228 122.202 121.223 -0.416 0.000 2.046 75 L HA 0.077 4.417 4.340 0.001 0.000 0.208 75 L C 2.818 179.576 176.870 -0.187 0.000 1.077 75 L CA 1.738 56.474 54.840 -0.173 0.000 0.747 75 L CB -0.692 41.373 42.059 0.011 0.000 0.896 75 L HN 0.858 nan 8.230 nan 0.000 0.432 76 K N 0.138 120.420 120.400 -0.197 0.000 2.020 76 K HA -0.256 4.065 4.320 0.001 0.000 0.212 76 K C 2.006 178.475 176.600 -0.218 0.000 1.050 76 K CA 2.027 58.221 56.287 -0.156 0.000 0.929 76 K CB -0.096 32.329 32.500 -0.125 0.000 0.714 76 K HN 0.389 nan 8.250 nan 0.000 0.443 77 E N -0.511 119.484 120.200 -0.342 0.000 2.077 77 E HA -0.163 4.187 4.350 0.001 0.000 0.193 77 E C 1.986 178.317 176.600 -0.448 0.000 0.989 77 E CA 1.346 57.469 56.400 -0.461 0.000 0.800 77 E CB -0.151 29.285 29.700 -0.440 0.000 0.746 77 E HN 0.262 nan 8.360 nan 0.000 0.452 78 F N 0.785 120.598 119.950 -0.228 0.000 2.075 78 F HA -0.163 4.364 4.527 0.001 0.000 0.297 78 F C 2.207 177.900 175.800 -0.178 0.000 1.113 78 F CA 0.861 58.752 58.000 -0.182 0.000 1.218 78 F CB -1.027 37.930 39.000 -0.071 0.000 0.984 78 F HN 0.005 nan 8.300 nan 0.000 0.472 79 L N -0.333 120.917 121.223 0.045 0.000 2.079 79 L HA -0.238 4.102 4.340 0.001 0.000 0.210 79 L C 2.414 179.252 176.870 -0.053 0.000 1.081 79 L CA 1.535 56.373 54.840 -0.003 0.000 0.752 79 L CB -0.534 41.522 42.059 -0.004 0.000 0.896 79 L HN 0.159 nan 8.230 nan 0.000 0.433 80 E N -0.164 119.969 120.200 -0.112 0.000 2.204 80 E HA -0.172 4.179 4.350 0.001 0.000 0.194 80 E C 1.348 177.877 176.600 -0.119 0.000 0.989 80 E CA 1.244 57.571 56.400 -0.121 0.000 0.824 80 E CB 0.216 29.812 29.700 -0.172 0.000 0.756 80 E HN 0.512 nan 8.360 nan 0.000 0.477 81 N N -1.045 117.549 118.700 -0.177 0.000 2.257 81 N HA 0.189 4.929 4.740 0.001 0.000 0.200 81 N C -0.577 174.905 175.510 -0.046 0.000 1.163 81 N CA 0.192 53.172 53.050 -0.116 0.000 0.891 81 N CB 0.975 39.266 38.487 -0.328 0.000 1.067 81 N HN -0.005 nan 8.380 nan 0.000 0.497 82 A N 0.505 123.258 122.820 -0.112 0.000 2.407 82 A HA 0.340 4.660 4.320 0.001 0.000 0.248 82 A C 1.134 178.689 177.584 -0.048 0.000 1.082 82 A CA -0.089 51.830 52.037 -0.196 0.000 0.785 82 A CB 0.258 19.181 19.000 -0.127 0.000 1.020 82 A HN 0.303 nan 8.150 nan 0.000 0.489 83 S N 0.796 116.480 115.700 -0.027 0.000 2.503 83 S HA 0.107 4.578 4.470 0.001 0.000 0.215 83 S C 0.433 175.039 174.600 0.010 0.000 1.003 83 S CA 0.237 58.497 58.200 0.101 0.000 0.910 83 S CB -0.401 62.957 63.200 0.263 0.000 0.790 83 S HN 0.468 nan 8.310 nan 0.000 0.514 84 V N 3.038 122.921 119.914 -0.053 0.000 2.599 84 V HA 0.161 4.282 4.120 0.001 0.000 0.300 84 V C 0.289 176.354 176.094 -0.048 0.000 1.034 84 V CA 0.173 62.425 62.300 -0.081 0.000 1.115 84 V CB 0.410 32.159 31.823 -0.123 0.000 0.934 84 V HN 0.463 nan 8.190 nan 0.000 0.485 85 E N 3.628 123.802 120.200 -0.043 0.000 2.242 85 E HA 0.539 4.890 4.350 0.001 0.000 0.275 85 E C -0.386 176.206 176.600 -0.013 0.000 1.002 85 E CA -0.555 55.831 56.400 -0.022 0.000 0.841 85 E CB 1.378 31.066 29.700 -0.020 0.000 1.109 85 E HN 0.874 nan 8.360 nan 0.000 0.394 86 E N 0.377 120.578 120.200 0.001 0.000 2.369 86 E HA 0.808 5.158 4.350 0.001 0.000 0.270 86 E C -1.515 175.095 176.600 0.016 0.000 0.909 86 E CA -1.363 55.046 56.400 0.016 0.000 0.775 86 E CB 1.931 31.650 29.700 0.031 0.000 1.270 86 E HN 0.392 nan 8.360 nan 0.000 0.445 87 A N 1.955 124.789 122.820 0.023 0.000 2.520 87 A HA 0.620 4.941 4.320 0.001 0.000 0.298 87 A C -2.659 174.942 177.584 0.028 0.000 1.051 87 A CA -1.433 50.612 52.037 0.013 0.000 0.690 87 A CB 1.100 20.094 19.000 -0.010 0.000 1.281 87 A HN 0.610 nan 8.150 nan 0.000 0.402 88 P HA 0.109 nan 4.420 nan 0.000 0.272 88 P C -1.117 176.177 177.300 -0.010 0.000 1.223 88 P CA 0.148 63.269 63.100 0.034 0.000 0.784 88 P CB 0.353 32.067 31.700 0.024 0.000 0.923 89 Y N 1.981 122.175 120.300 -0.176 0.000 2.600 89 Y HA 0.144 4.694 4.550 0.002 0.000 0.351 89 Y C 1.439 177.170 175.900 -0.281 0.000 1.042 89 Y CA 0.499 58.394 58.100 -0.342 0.000 1.333 89 Y CB 0.249 38.205 38.460 -0.840 0.000 1.172 89 Y HN 0.424 nan 8.280 nan 0.000 0.517 90 T N 0.900 115.229 114.554 -0.375 0.000 3.018 90 T HA 0.185 4.535 4.350 0.001 0.000 0.246 90 T C 0.084 174.626 174.700 -0.262 0.000 1.026 90 T CA -0.135 61.835 62.100 -0.216 0.000 1.081 90 T CB 0.100 68.885 68.868 -0.140 0.000 0.970 90 T HN 0.484 nan 8.240 nan 0.000 0.475 91 K N 1.338 121.471 120.400 -0.446 0.000 2.435 91 K HA 0.671 4.992 4.320 0.001 0.000 0.251 91 K C -3.505 172.817 176.600 -0.463 0.000 0.954 91 K CA -2.411 53.680 56.287 -0.326 0.000 0.820 91 K CB 1.506 33.880 32.500 -0.211 0.000 1.292 91 K HN -0.166 nan 8.250 nan 0.000 0.436 92 P HA 0.124 nan 4.420 nan 0.000 0.271 92 P C -1.130 176.137 177.300 -0.056 0.000 1.216 92 P CA -0.273 62.802 63.100 -0.041 0.000 0.771 92 P CB 0.430 32.156 31.700 0.043 0.000 0.864 93 K N 1.690 122.144 120.400 0.091 0.000 2.207 93 K HA 0.408 4.728 4.320 0.001 0.000 0.255 93 K C 0.189 176.872 176.600 0.139 0.000 0.941 93 K CA -0.605 55.738 56.287 0.093 0.000 0.825 93 K CB 1.004 33.582 32.500 0.129 0.000 1.119 93 K HN 0.264 nan 8.250 nan 0.000 0.430 94 T N 2.228 116.837 114.554 0.091 0.000 2.903 94 T HA -0.029 4.322 4.350 0.001 0.000 0.314 94 T C 1.616 176.393 174.700 0.130 0.000 1.078 94 T CA 0.009 62.166 62.100 0.095 0.000 1.114 94 T CB 0.269 69.177 68.868 0.067 0.000 0.987 94 T HN 0.525 nan 8.240 nan 0.000 0.548 95 M N 2.209 121.896 119.600 0.145 0.000 2.149 95 M HA -0.103 4.377 4.480 0.001 0.000 0.261 95 M C 1.540 177.979 176.300 0.230 0.000 1.064 95 M CA 1.774 57.185 55.300 0.186 0.000 1.102 95 M CB -0.378 32.359 32.600 0.227 0.000 1.369 95 M HN 0.514 nan 8.290 nan 0.000 0.408 96 D N -0.345 120.191 120.400 0.227 0.000 2.117 96 D HA -0.170 4.471 4.640 0.001 0.000 0.197 96 D C 2.026 178.416 176.300 0.149 0.000 0.987 96 D CA 1.311 55.447 54.000 0.226 0.000 0.829 96 D CB -0.313 40.569 40.800 0.137 0.000 0.961 96 D HN 0.566 nan 8.370 nan 0.000 0.460 97 Q N 0.033 119.898 119.800 0.109 0.000 2.050 97 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 97 Q C 2.543 178.587 176.000 0.073 0.000 0.980 97 Q CA 0.738 56.586 55.803 0.076 0.000 0.840 97 Q CB -0.085 28.689 28.738 0.059 0.000 0.898 97 Q HN 0.312 nan 8.270 nan 0.000 0.424 98 L N -0.144 121.135 121.223 0.094 0.000 2.042 98 L HA -0.211 4.129 4.340 0.001 0.000 0.210 98 L C 2.444 179.324 176.870 0.017 0.000 1.076 98 L CA 0.786 55.669 54.840 0.072 0.000 0.749 98 L CB -0.431 41.682 42.059 0.091 0.000 0.893 98 L HN 0.359 nan 8.230 nan 0.000 0.432 99 M N -0.614 119.011 119.600 0.042 0.000 2.229 99 M HA -0.152 4.328 4.480 0.001 0.000 0.264 99 M C 2.058 178.362 176.300 0.008 0.000 1.063 99 M CA 1.489 56.791 55.300 0.003 0.000 1.114 99 M CB -0.935 31.736 32.600 0.119 0.000 1.387 99 M HN 0.268 nan 8.290 nan 0.000 0.420 100 E N 0.194 120.424 120.200 0.050 0.000 2.110 100 E HA -0.218 4.132 4.350 0.001 0.000 0.193 100 E C 1.622 178.213 176.600 -0.014 0.000 0.988 100 E CA 1.268 57.686 56.400 0.030 0.000 0.804 100 E CB -0.057 29.669 29.700 0.043 0.000 0.745 100 E HN 0.415 nan 8.360 nan 0.000 0.458 101 D N 0.551 120.939 120.400 -0.019 0.000 2.117 101 D HA -0.134 4.507 4.640 0.001 0.000 0.198 101 D C 1.867 178.118 176.300 -0.081 0.000 0.982 101 D CA 0.497 54.474 54.000 -0.038 0.000 0.828 101 D CB -0.038 40.754 40.800 -0.012 0.000 0.967 101 D HN 0.061 nan 8.370 nan 0.000 0.464 102 L N 0.278 121.437 121.223 -0.107 0.000 1.994 102 L HA -0.135 4.206 4.340 0.001 0.000 0.208 102 L C 2.184 178.919 176.870 -0.226 0.000 1.071 102 L CA 1.305 56.039 54.840 -0.176 0.000 0.745 102 L CB -0.649 41.210 42.059 -0.333 0.000 0.892 102 L HN 0.018 nan 8.230 nan 0.000 0.431 103 V N 0.284 120.094 119.914 -0.175 0.000 2.515 103 V HA -0.174 3.946 4.120 0.001 0.000 0.250 103 V C 2.727 178.756 176.094 -0.109 0.000 1.058 103 V CA 1.563 63.798 62.300 -0.108 0.000 1.064 103 V CB -1.072 30.754 31.823 0.004 0.000 0.675 103 V HN 0.644 nan 8.190 nan 0.000 0.461 104 G N -0.504 108.231 108.800 -0.108 0.000 2.408 104 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 104 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 104 G C 1.677 176.466 174.900 -0.184 0.000 1.150 104 G CA 1.361 46.397 45.100 -0.108 0.000 0.776 104 G HN 0.472 nan 8.290 nan 0.000 0.542 105 T N 1.373 115.762 114.554 -0.275 0.000 2.821 105 T HA 0.021 4.372 4.350 0.001 0.000 0.267 105 T C 2.409 176.732 174.700 -0.629 0.000 1.046 105 T CA 0.587 62.403 62.100 -0.474 0.000 1.139 105 T CB -0.132 68.367 68.868 -0.615 0.000 0.871 105 T HN 0.127 nan 8.240 nan 0.000 0.454 106 L N 0.661 121.566 121.223 -0.531 0.000 2.046 106 L HA -0.111 4.229 4.340 0.001 0.000 0.208 106 L C 2.757 179.486 176.870 -0.234 0.000 1.077 106 L CA 1.476 56.077 54.840 -0.399 0.000 0.747 106 L CB -0.494 41.447 42.059 -0.196 0.000 0.896 106 L HN 0.314 nan 8.230 nan 0.000 0.432 107 E N 0.030 120.135 120.200 -0.158 0.000 2.077 107 E HA -0.275 4.075 4.350 0.001 0.000 0.193 107 E C 2.206 178.748 176.600 -0.097 0.000 0.989 107 E CA 1.229 57.578 56.400 -0.086 0.000 0.800 107 E CB -0.185 29.486 29.700 -0.048 0.000 0.746 107 E HN 0.389 nan 8.360 nan 0.000 0.452 108 L N 0.891 122.030 121.223 -0.140 0.000 1.989 108 L HA -0.237 4.103 4.340 0.001 0.000 0.211 108 L C 2.223 179.025 176.870 -0.113 0.000 1.071 108 L CA 1.385 56.158 54.840 -0.112 0.000 0.749 108 L CB -0.124 41.852 42.059 -0.140 0.000 0.890 108 L HN 0.143 nan 8.230 nan 0.000 0.431 109 L N -0.544 120.530 121.223 -0.248 0.000 2.056 109 L HA -0.212 4.128 4.340 0.001 0.000 0.207 109 L C 2.851 179.520 176.870 -0.335 0.000 1.078 109 L CA 1.431 56.066 54.840 -0.342 0.000 0.749 109 L CB -0.659 41.053 42.059 -0.579 0.000 0.901 109 L HN 0.344 nan 8.230 nan 0.000 0.433 110 R N 0.399 120.768 120.500 -0.218 0.000 2.096 110 R HA -0.220 4.121 4.340 0.001 0.000 0.240 110 R C 1.723 178.054 176.300 0.052 0.000 1.139 110 R CA 2.269 58.328 56.100 -0.068 0.000 0.952 110 R CB -0.245 30.048 30.300 -0.012 0.000 0.854 110 R HN 0.353 nan 8.270 nan 0.000 0.436 111 D N 0.053 120.480 120.400 0.045 0.000 2.149 111 D HA -0.098 4.542 4.640 0.001 0.000 0.201 111 D C 1.766 178.157 176.300 0.151 0.000 0.972 111 D CA 1.055 55.104 54.000 0.082 0.000 0.835 111 D CB -0.094 40.736 40.800 0.049 0.000 0.966 111 D HN 0.451 nan 8.370 nan 0.000 0.476 112 E N -0.296 120.034 120.200 0.216 0.000 2.107 112 E HA -0.141 4.210 4.350 0.001 0.000 0.191 112 E C 1.914 178.871 176.600 0.595 0.000 0.982 112 E CA 0.506 57.135 56.400 0.380 0.000 0.809 112 E CB -0.060 29.884 29.700 0.407 0.000 0.756 112 E HN 0.300 nan 8.360 nan 0.000 0.459 113 Y N 1.307 121.798 120.300 0.317 0.000 2.181 113 Y HA -0.230 4.321 4.550 0.001 0.000 0.288 113 Y C 2.572 178.536 175.900 0.107 0.000 1.146 113 Y CA 1.237 59.532 58.100 0.324 0.000 1.164 113 Y CB -0.868 37.763 38.460 0.285 0.000 0.982 113 Y HN 0.069 nan 8.280 nan 0.000 0.515 114 Q N 0.758 120.704 119.800 0.244 0.000 2.077 114 Q HA -0.249 4.092 4.340 0.001 0.000 0.206 114 Q C 1.996 178.001 176.000 0.008 0.000 0.989 114 Q CA 2.228 58.091 55.803 0.101 0.000 0.853 114 Q CB -0.372 28.418 28.738 0.086 0.000 0.907 114 Q HN 0.585 nan 8.270 nan 0.000 0.418 115 Q N -1.157 118.651 119.800 0.013 0.000 2.096 115 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 115 Q C 2.048 177.864 176.000 -0.307 0.000 0.982 115 Q CA 1.403 57.158 55.803 -0.080 0.000 0.850 115 Q CB -0.541 28.197 28.738 0.001 0.000 0.901 115 Q HN 0.587 nan 8.270 nan 0.000 0.422 116 G N 0.602 109.027 108.800 -0.627 0.000 2.422 116 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 116 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 116 G C 1.390 175.954 174.900 -0.559 0.000 1.140 116 G CA 0.551 44.875 45.100 -1.295 0.000 0.775 116 G HN 0.217 nan 8.290 nan 0.000 0.545 117 I N 0.413 120.817 120.570 -0.276 0.000 2.179 117 I HA -0.139 4.032 4.170 0.001 0.000 0.242 117 I C 2.778 178.817 176.117 -0.131 0.000 1.088 117 I CA 1.303 62.517 61.300 -0.144 0.000 1.357 117 I CB -0.200 37.771 38.000 -0.048 0.000 1.051 117 I HN 0.225 nan 8.210 nan 0.000 0.409 118 E N 0.458 120.585 120.200 -0.122 0.000 2.051 118 E HA -0.257 4.093 4.350 0.001 0.000 0.192 118 E C 2.097 178.630 176.600 -0.112 0.000 0.991 118 E CA 1.178 57.522 56.400 -0.094 0.000 0.799 118 E CB -0.206 29.451 29.700 -0.071 0.000 0.748 118 E HN 0.289 nan 8.360 nan 0.000 0.449 119 L N 0.788 121.912 121.223 -0.165 0.000 2.012 119 L HA -0.189 4.151 4.340 0.001 0.000 0.210 119 L C 2.449 179.241 176.870 -0.131 0.000 1.073 119 L CA 2.241 56.988 54.840 -0.156 0.000 0.748 119 L CB -0.834 41.088 42.059 -0.228 0.000 0.891 119 L HN 0.087 nan 8.230 nan 0.000 0.431 120 T N -2.183 112.275 114.554 -0.160 0.000 3.023 120 T HA -0.143 4.207 4.350 0.001 0.000 0.266 120 T C 1.577 176.228 174.700 -0.082 0.000 1.093 120 T CA 1.288 63.320 62.100 -0.114 0.000 1.129 120 T CB -0.332 68.459 68.868 -0.127 0.000 0.899 120 T HN 0.592 nan 8.240 nan 0.000 0.491 121 D N 1.056 121.407 120.400 -0.083 0.000 2.097 121 D HA -0.103 4.537 4.640 0.001 0.000 0.197 121 D C 2.201 178.471 176.300 -0.050 0.000 0.984 121 D CA 1.362 55.325 54.000 -0.060 0.000 0.826 121 D CB -0.070 40.696 40.800 -0.057 0.000 0.973 121 D HN 0.631 nan 8.370 nan 0.000 0.460 122 K N 0.169 120.538 120.400 -0.052 0.000 2.217 122 K HA -0.035 4.285 4.320 0.001 0.000 0.202 122 K C 1.655 178.234 176.600 -0.036 0.000 1.051 122 K CA 0.992 57.255 56.287 -0.040 0.000 0.952 122 K CB -0.088 32.389 32.500 -0.038 0.000 0.736 122 K HN 0.159 nan 8.250 nan 0.000 0.453 123 E N 0.485 120.660 120.200 -0.041 0.000 2.427 123 E HA -0.006 4.344 4.350 0.001 0.000 0.196 123 E C 0.624 177.206 176.600 -0.029 0.000 1.028 123 E CA 0.459 56.840 56.400 -0.032 0.000 0.864 123 E CB 0.116 29.797 29.700 -0.032 0.000 0.813 123 E HN 0.663 nan 8.360 nan 0.000 0.514 124 G N 2.813 111.593 108.800 -0.034 0.000 2.143 124 G HA2 -0.253 3.708 3.960 0.001 0.000 0.248 124 G HA3 -0.253 3.708 3.960 0.001 0.000 0.248 124 G C -0.029 174.852 174.900 -0.031 0.000 0.991 124 G CA 0.388 45.470 45.100 -0.030 0.000 0.689 124 G HN 0.268 nan 8.290 nan 0.000 0.522 125 D N 0.588 120.966 120.400 -0.036 0.000 2.517 125 D HA 0.233 4.874 4.640 0.001 0.000 0.220 125 D C 1.580 177.853 176.300 -0.044 0.000 1.158 125 D CA -0.490 53.488 54.000 -0.036 0.000 0.992 125 D CB -0.400 40.381 40.800 -0.033 0.000 1.058 125 D HN 0.257 nan 8.370 nan 0.000 0.516 126 N N 1.933 120.609 118.700 -0.040 0.000 2.188 126 N HA -0.117 4.623 4.740 0.001 0.000 0.184 126 N C 1.727 177.205 175.510 -0.054 0.000 1.018 126 N CA 0.686 53.709 53.050 -0.045 0.000 0.858 126 N CB 0.379 38.844 38.487 -0.037 0.000 0.989 126 N HN 0.269 nan 8.380 nan 0.000 0.426 127 V N 1.308 121.192 119.914 -0.050 0.000 2.307 127 V HA -0.171 3.949 4.120 0.001 0.000 0.245 127 V C 2.261 178.307 176.094 -0.079 0.000 1.045 127 V CA 1.712 63.977 62.300 -0.058 0.000 1.024 127 V CB -0.892 30.904 31.823 -0.044 0.000 0.651 127 V HN 0.317 nan 8.190 nan 0.000 0.449 128 T N 0.112 114.626 114.554 -0.067 0.000 2.788 128 T HA -0.204 4.146 4.350 0.001 0.000 0.268 128 T C 1.906 176.543 174.700 -0.105 0.000 1.044 128 T CA 1.576 63.631 62.100 -0.075 0.000 1.139 128 T CB -0.496 68.352 68.868 -0.034 0.000 0.867 128 T HN 0.524 nan 8.240 nan 0.000 0.454 129 N N 1.201 119.846 118.700 -0.092 0.000 2.036 129 N HA -0.189 4.552 4.740 0.001 0.000 0.195 129 N C 1.296 176.741 175.510 -0.108 0.000 1.037 129 N CA 1.738 54.730 53.050 -0.097 0.000 0.855 129 N CB -0.174 38.267 38.487 -0.077 0.000 1.033 129 N HN 0.231 nan 8.380 nan 0.000 0.423 130 D N 0.703 121.039 120.400 -0.107 0.000 2.178 130 D HA -0.121 4.519 4.640 0.001 0.000 0.202 130 D C 1.932 178.114 176.300 -0.196 0.000 0.974 130 D CA 0.397 54.327 54.000 -0.116 0.000 0.841 130 D CB -0.264 40.482 40.800 -0.090 0.000 0.953 130 D HN 0.406 nan 8.370 nan 0.000 0.478 131 M N -0.071 119.369 119.600 -0.267 0.000 2.108 131 M HA -0.198 4.282 4.480 0.001 0.000 0.261 131 M C 1.474 177.289 176.300 -0.809 0.000 1.066 131 M CA 1.171 56.155 55.300 -0.526 0.000 1.107 131 M CB 0.095 32.423 32.600 -0.453 0.000 1.356 131 M HN -0.012 nan 8.290 nan 0.000 0.406 132 L N 0.429 121.391 121.223 -0.434 0.000 2.109 132 L HA -0.086 4.254 4.340 0.001 0.000 0.207 132 L C 2.182 179.044 176.870 -0.013 0.000 1.086 132 L CA 1.575 56.283 54.840 -0.220 0.000 0.760 132 L CB -0.985 41.007 42.059 -0.112 0.000 0.910 132 L HN 0.360 nan 8.230 nan 0.000 0.437 133 I N -0.749 119.785 120.570 -0.059 0.000 2.179 133 I HA -0.307 3.863 4.170 0.001 0.000 0.242 133 I C 2.555 178.694 176.117 0.037 0.000 1.088 133 I CA 1.230 62.536 61.300 0.011 0.000 1.357 133 I CB -0.438 37.549 38.000 -0.021 0.000 1.051 133 I HN 0.203 nan 8.210 nan 0.000 0.409 134 A N 0.838 123.631 122.820 -0.045 0.000 1.902 134 A HA -0.197 4.124 4.320 0.001 0.000 0.217 134 A C 2.075 179.774 177.584 0.191 0.000 1.181 134 A CA 1.492 53.537 52.037 0.014 0.000 0.623 134 A CB -0.820 18.143 19.000 -0.063 0.000 0.818 134 A HN 0.319 nan 8.150 nan 0.000 0.443 135 F N 0.250 120.274 119.950 0.123 0.000 2.134 135 F HA -0.106 4.421 4.527 0.001 0.000 0.299 135 F C 2.215 178.153 175.800 0.230 0.000 1.097 135 F CA 1.358 59.478 58.000 0.199 0.000 1.264 135 F CB -0.862 38.367 39.000 0.382 0.000 1.001 135 F HN 0.317 nan 8.300 nan 0.000 0.479 136 K N 0.502 121.171 120.400 0.448 0.000 2.097 136 K HA -0.056 4.265 4.320 0.001 0.000 0.205 136 K C 2.258 178.976 176.600 0.197 0.000 1.050 136 K CA 1.075 57.546 56.287 0.306 0.000 0.938 136 K CB -0.249 32.418 32.500 0.279 0.000 0.718 136 K HN 0.086 nan 8.250 nan 0.000 0.442 137 A N 0.589 123.507 122.820 0.163 0.000 1.917 137 A HA -0.228 4.092 4.320 0.001 0.000 0.219 137 A C 2.240 179.884 177.584 0.099 0.000 1.182 137 A CA 2.342 54.444 52.037 0.108 0.000 0.633 137 A CB -1.066 17.983 19.000 0.080 0.000 0.819 137 A HN 0.462 nan 8.150 nan 0.000 0.448 138 S N -0.771 114.998 115.700 0.114 0.000 2.371 138 S HA -0.064 4.407 4.470 0.001 0.000 0.224 138 S C 1.890 176.551 174.600 0.102 0.000 1.029 138 S CA 1.201 59.427 58.200 0.042 0.000 0.978 138 S CB -0.500 62.727 63.200 0.046 0.000 0.833 138 S HN 0.474 nan 8.310 nan 0.000 0.466 139 I N 1.641 122.355 120.570 0.241 0.000 2.286 139 I HA -0.166 4.004 4.170 0.001 0.000 0.248 139 I C 2.086 178.350 176.117 0.245 0.000 1.115 139 I CA 1.297 62.788 61.300 0.320 0.000 1.392 139 I CB -0.360 37.765 38.000 0.208 0.000 1.065 139 I HN 0.250 nan 8.210 nan 0.000 0.418 140 D N 0.792 121.299 120.400 0.179 0.000 2.117 140 D HA -0.202 4.439 4.640 0.001 0.000 0.197 140 D C 2.096 178.532 176.300 0.227 0.000 0.987 140 D CA 1.158 55.261 54.000 0.172 0.000 0.829 140 D CB -0.167 40.709 40.800 0.127 0.000 0.961 140 D HN 0.274 nan 8.370 nan 0.000 0.460 141 K N -0.071 120.444 120.400 0.192 0.000 2.026 141 K HA -0.166 4.154 4.320 0.001 0.000 0.208 141 K C 2.067 178.803 176.600 0.226 0.000 1.048 141 K CA 1.054 57.497 56.287 0.260 0.000 0.929 141 K CB 0.026 32.594 32.500 0.114 0.000 0.713 141 K HN 0.182 nan 8.250 nan 0.000 0.439 142 H N 0.567 119.792 119.070 0.258 0.000 2.352 142 H HA -0.123 4.433 4.556 0.001 0.000 0.299 142 H C 2.224 177.761 175.328 0.349 0.000 1.097 142 H CA 1.623 57.860 56.048 0.314 0.000 1.311 142 H CB -0.233 29.782 29.762 0.422 0.000 1.377 142 H HN 0.238 nan 8.280 nan 0.000 0.504 143 I N -0.199 120.606 120.570 0.391 0.000 2.226 143 I HA -0.279 3.891 4.170 0.001 0.000 0.245 143 I C 2.667 178.957 176.117 0.289 0.000 1.100 143 I CA 1.250 62.728 61.300 0.297 0.000 1.374 143 I CB -0.251 37.874 38.000 0.209 0.000 1.057 143 I HN 0.287 nan 8.210 nan 0.000 0.413 144 W N 1.664 123.048 121.300 0.140 0.000 2.333 144 W HA -0.238 4.422 4.660 -0.000 0.000 0.316 144 W C 2.289 178.865 176.519 0.095 0.000 1.215 144 W CA 1.511 58.914 57.345 0.096 0.000 1.278 144 W CB -0.548 28.947 29.460 0.058 0.000 1.154 144 W HN -0.011 nan 8.180 nan 0.000 0.486 145 M N -0.526 118.722 119.600 -0.587 0.000 2.067 145 M HA -0.177 4.304 4.480 0.001 0.000 0.260 145 M C 2.194 178.244 176.300 -0.417 0.000 1.069 145 M CA 1.998 56.801 55.300 -0.828 0.000 1.117 145 M CB -1.159 30.983 32.600 -0.763 0.000 1.334 145 M HN -0.040 nan 8.290 nan 0.000 0.407 146 F N 0.398 120.300 119.950 -0.079 0.000 2.234 146 F HA -0.143 4.384 4.527 0.000 0.000 0.299 146 F C 2.433 178.287 175.800 0.091 0.000 1.087 146 F CA 1.234 59.239 58.000 0.008 0.000 1.340 146 F CB -0.466 38.531 39.000 -0.005 0.000 1.031 146 F HN -0.004 nan 8.300 nan 0.000 0.500 147 K N 0.364 120.895 120.400 0.218 0.000 2.097 147 K HA -0.027 4.294 4.320 0.001 0.000 0.205 147 K C 2.203 178.883 176.600 0.134 0.000 1.050 147 K CA 1.051 57.446 56.287 0.179 0.000 0.938 147 K CB -0.506 32.100 32.500 0.175 0.000 0.718 147 K HN 0.141 nan 8.250 nan 0.000 0.442 148 A N -0.013 122.841 122.820 0.056 0.000 1.902 148 A HA -0.156 4.164 4.320 0.001 0.000 0.217 148 A C 2.080 179.696 177.584 0.052 0.000 1.181 148 A CA 1.412 53.467 52.037 0.029 0.000 0.623 148 A CB -0.861 18.084 19.000 -0.092 0.000 0.818 148 A HN 0.439 nan 8.150 nan 0.000 0.443 149 F N 0.694 120.602 119.950 -0.069 0.000 2.120 149 F HA -0.180 4.347 4.527 0.001 0.000 0.300 149 F C 1.671 177.487 175.800 0.027 0.000 1.095 149 F CA 1.892 59.877 58.000 -0.026 0.000 1.249 149 F CB -0.207 38.783 39.000 -0.017 0.000 0.995 149 F HN 0.133 nan 8.300 nan 0.000 0.480 150 L N 0.089 121.400 121.223 0.148 0.000 2.551 150 L HA 0.129 4.470 4.340 0.001 0.000 0.228 150 L C 1.582 178.442 176.870 -0.016 0.000 1.153 150 L CA 0.681 55.556 54.840 0.059 0.000 0.851 150 L CB -1.056 41.107 42.059 0.173 0.000 0.959 150 L HN 0.475 nan 8.230 nan 0.000 0.451 151 G N 0.555 109.344 108.800 -0.019 0.000 2.171 151 G HA2 -0.245 3.715 3.960 0.001 0.000 0.238 151 G HA3 -0.245 3.715 3.960 0.001 0.000 0.238 151 G C 0.019 174.937 174.900 0.030 0.000 1.039 151 G CA -0.030 45.062 45.100 -0.012 0.000 0.759 151 G HN 0.383 nan 8.290 nan 0.000 0.501 152 K N -0.658 119.779 120.400 0.061 0.000 2.444 152 K HA 0.794 5.115 4.320 0.001 0.000 0.252 152 K C 0.300 176.965 176.600 0.109 0.000 0.993 152 K CA -0.385 55.947 56.287 0.076 0.000 0.847 152 K CB 2.064 34.611 32.500 0.080 0.000 1.340 152 K HN 0.574 nan 8.250 nan 0.000 0.446 153 A N 1.765 124.647 122.820 0.104 0.000 2.371 153 A HA 0.294 4.615 4.320 0.001 0.000 0.257 153 A C -1.895 175.777 177.584 0.146 0.000 1.089 153 A CA -1.196 50.917 52.037 0.127 0.000 0.794 153 A CB -0.084 18.969 19.000 0.088 0.000 1.029 153 A HN 0.451 nan 8.150 nan 0.000 0.488 154 P HA -0.170 nan 4.420 nan 0.000 0.216 154 P C 0.838 178.217 177.300 0.133 0.000 1.157 154 P CA 1.395 64.616 63.100 0.201 0.000 0.880 154 P CB 0.030 31.864 31.700 0.224 0.000 0.791 155 L N -2.899 118.383 121.223 0.098 0.000 2.611 155 L HA 0.148 4.488 4.340 0.001 0.000 0.229 155 L C 0.626 177.532 176.870 0.060 0.000 1.137 155 L CA -0.163 54.720 54.840 0.071 0.000 0.901 155 L CB -0.653 41.438 42.059 0.054 0.000 1.098 155 L HN 0.001 nan 8.230 nan 0.000 0.456 156 E N 0.000 120.241 120.200 0.069 0.000 2.725 156 E HA 0.000 4.350 4.350 0.001 0.000 0.291 156 E CA 0.000 56.435 56.400 0.058 0.000 0.976 156 E CB 0.000 29.731 29.700 0.052 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440