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 2opi_1_A DATA FIRST_RESID 2 DATA SEQUENCE ITDEHIELFL AQAHRYGDAK LXLCSSGNLS WRIGEEALIS GTGSWVPTLA DATA SEQUENCE KEKVSICNIA SGTPTNGVKP SXESTFHLGV LRERPDVNVV LHFQSEYATA DATA SEQUENCE ISCXKNKPTN FNVTAEIPCH VGSEIPVIPY YRPGSPELAK AVVEAXLKHN DATA SEQUENCE SVLLTNHGQV VCGKDFDQVY ERATFFEXAC RIIVQSGGDY SVLTPEEIED DATA SEQUENCE LE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.203 176.117 0.143 0.000 1.063 2 I CA 0.000 61.332 61.300 0.053 0.000 1.566 2 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 3 T N -0.449 114.272 114.554 0.279 0.000 2.816 3 T HA 0.311 4.661 4.350 0.000 0.000 0.282 3 T C 0.868 175.602 174.700 0.056 0.000 0.993 3 T CA -0.390 61.752 62.100 0.070 0.000 0.994 3 T CB 1.607 70.433 68.868 -0.070 0.000 1.025 3 T HN 0.435 nan 8.240 nan 0.000 0.529 4 D N -0.146 120.263 120.400 0.016 0.000 2.264 4 D HA -0.078 4.562 4.640 0.000 0.000 0.208 4 D C 1.771 178.084 176.300 0.023 0.000 0.966 4 D CA 0.886 54.901 54.000 0.026 0.000 0.864 4 D CB -0.110 40.697 40.800 0.012 0.000 0.933 4 D HN 0.809 nan 8.370 nan 0.000 0.499 5 E N -0.048 120.128 120.200 -0.040 0.000 2.077 5 E HA -0.197 4.153 4.350 0.000 0.000 0.193 5 E C 1.735 178.344 176.600 0.015 0.000 0.989 5 E CA 0.941 57.302 56.400 -0.064 0.000 0.800 5 E CB 0.054 29.659 29.700 -0.158 0.000 0.746 5 E HN 0.487 nan 8.360 nan 0.000 0.452 6 H N -0.320 118.836 119.070 0.143 0.000 2.353 6 H HA -0.085 4.471 4.556 0.000 0.000 0.300 6 H C 2.103 177.631 175.328 0.334 0.000 1.090 6 H CA 1.476 57.678 56.048 0.257 0.000 1.327 6 H CB 0.073 29.853 29.762 0.030 0.000 1.383 6 H HN 0.172 nan 8.280 nan 0.000 0.508 7 I N 0.352 121.093 120.570 0.286 0.000 2.439 7 I HA -0.179 3.991 4.170 0.000 0.000 0.251 7 I C 2.423 178.664 176.117 0.206 0.000 1.139 7 I CA 1.034 62.472 61.300 0.229 0.000 1.438 7 I CB -0.064 38.006 38.000 0.117 0.000 1.085 7 I HN 0.351 nan 8.210 nan 0.000 0.427 8 E N 0.618 120.892 120.200 0.125 0.000 2.107 8 E HA -0.224 4.126 4.350 0.000 0.000 0.191 8 E C 2.161 178.756 176.600 -0.008 0.000 0.982 8 E CA 0.918 57.340 56.400 0.038 0.000 0.809 8 E CB 0.089 29.795 29.700 0.011 0.000 0.756 8 E HN 0.271 nan 8.360 nan 0.000 0.459 9 L N 0.385 121.642 121.223 0.057 0.000 2.046 9 L HA -0.139 4.201 4.340 0.000 0.000 0.208 9 L C 2.071 178.802 176.870 -0.232 0.000 1.077 9 L CA 1.494 56.291 54.840 -0.071 0.000 0.747 9 L CB -0.672 41.416 42.059 0.047 0.000 0.896 9 L HN 0.109 nan 8.230 nan 0.000 0.432 10 F N -0.332 119.544 119.950 -0.122 0.000 2.095 10 F HA -0.255 4.272 4.527 0.000 0.000 0.298 10 F C 2.129 177.762 175.800 -0.279 0.000 1.104 10 F CA 1.912 59.821 58.000 -0.152 0.000 1.232 10 F CB -0.315 38.811 39.000 0.209 0.000 0.987 10 F HN 0.037 nan 8.300 nan 0.000 0.475 11 L N -0.292 120.853 121.223 -0.130 0.000 2.012 11 L HA -0.247 4.094 4.340 0.000 0.000 0.210 11 L C 2.807 179.209 176.870 -0.779 0.000 1.073 11 L CA 1.346 55.941 54.840 -0.409 0.000 0.748 11 L CB -1.424 40.479 42.059 -0.261 0.000 0.891 11 L HN 0.232 nan 8.230 nan 0.000 0.431 12 A N -0.603 121.887 122.820 -0.550 0.000 1.908 12 A HA -0.290 4.030 4.320 0.000 0.000 0.218 12 A C 2.208 179.456 177.584 -0.560 0.000 1.181 12 A CA 1.977 53.727 52.037 -0.478 0.000 0.627 12 A CB -0.496 18.311 19.000 -0.322 0.000 0.818 12 A HN 0.386 nan 8.150 nan 0.000 0.445 13 Q N -0.726 118.616 119.800 -0.764 0.000 2.123 13 Q HA 0.130 4.470 4.340 0.000 0.000 0.199 13 Q C 2.172 177.544 176.000 -1.046 0.000 0.966 13 Q CA 1.597 56.772 55.803 -1.047 0.000 0.845 13 Q CB -0.562 27.206 28.738 -1.616 0.000 0.907 13 Q HN 0.581 nan 8.270 nan 0.000 0.439 14 A N -0.332 122.018 122.820 -0.785 0.000 1.917 14 A HA -0.267 4.053 4.320 0.000 0.000 0.219 14 A C 1.761 179.253 177.584 -0.155 0.000 1.182 14 A CA 1.950 53.735 52.037 -0.420 0.000 0.633 14 A CB -1.003 17.762 19.000 -0.391 0.000 0.819 14 A HN 0.638 nan 8.150 nan 0.000 0.448 15 H N -0.858 118.054 119.070 -0.264 0.000 2.389 15 H HA -0.121 4.435 4.556 0.000 0.000 0.299 15 H C 2.395 177.626 175.328 -0.162 0.000 1.081 15 H CA 1.285 57.237 56.048 -0.160 0.000 1.345 15 H CB -0.007 29.668 29.762 -0.145 0.000 1.393 15 H HN 0.665 nan 8.280 nan 0.000 0.520 16 R N 0.720 121.120 120.500 -0.167 0.000 2.148 16 R HA -0.118 4.222 4.340 0.000 0.000 0.227 16 R C 1.313 177.616 176.300 0.005 0.000 1.103 16 R CA 1.354 57.346 56.100 -0.180 0.000 0.983 16 R CB -0.622 29.457 30.300 -0.369 0.000 0.874 16 R HN 0.443 nan 8.270 nan 0.000 0.451 17 Y N 0.457 120.755 120.300 -0.004 0.000 2.242 17 Y HA 0.003 4.554 4.550 0.000 0.000 0.291 17 Y C 2.683 178.601 175.900 0.029 0.000 1.137 17 Y CA 0.298 58.423 58.100 0.041 0.000 1.181 17 Y CB -0.083 38.370 38.460 -0.011 0.000 0.989 17 Y HN 0.356 nan 8.280 nan 0.000 0.527 18 G N 0.078 108.981 108.800 0.172 0.000 2.394 18 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 18 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 18 G C 1.039 175.983 174.900 0.073 0.000 1.165 18 G CA 1.128 46.292 45.100 0.106 0.000 0.784 18 G HN 0.270 nan 8.290 nan 0.000 0.535 19 D N 1.201 121.638 120.400 0.062 0.000 2.178 19 D HA -0.035 4.605 4.640 0.000 0.000 0.201 19 D C 2.561 178.902 176.300 0.068 0.000 0.980 19 D CA 1.131 55.157 54.000 0.043 0.000 0.842 19 D CB -0.281 40.530 40.800 0.018 0.000 0.948 19 D HN 0.347 nan 8.370 nan 0.000 0.472 20 A N 0.264 123.155 122.820 0.119 0.000 2.238 20 A HA -0.025 4.295 4.320 0.000 0.000 0.208 20 A C 0.730 178.346 177.584 0.053 0.000 1.177 20 A CA 0.171 52.274 52.037 0.110 0.000 0.804 20 A CB -0.266 18.845 19.000 0.185 0.000 0.823 20 A HN 0.169 nan 8.150 nan 0.000 0.482 21 K N -0.935 119.497 120.400 0.053 0.000 3.129 21 K HA -0.165 4.155 4.320 0.000 0.000 0.273 21 K C -0.275 176.346 176.600 0.036 0.000 1.123 21 K CA 0.570 56.877 56.287 0.032 0.000 0.800 21 K CB -2.226 30.285 32.500 0.017 0.000 1.238 21 K HN 0.557 nan 8.250 nan 0.000 0.492 25 C N 0.311 119.382 119.300 -0.382 0.000 0.187 25 C HA -0.299 4.161 4.460 0.000 0.000 0.018 25 C C 2.187 176.735 174.990 -0.736 0.000 0.174 25 C CA 1.240 59.714 59.018 -0.907 0.000 0.500 25 C CB -1.699 25.324 27.740 -1.196 0.000 3.212 25 C HN 1.163 nan 8.230 nan 0.000 1.118 26 S N 1.476 116.693 115.700 -0.805 0.000 2.575 26 S HA 0.293 4.764 4.470 0.000 0.000 0.215 26 S C 0.341 174.867 174.600 -0.125 0.000 0.966 26 S CA 0.855 58.841 58.200 -0.356 0.000 0.911 26 S CB -0.299 62.772 63.200 -0.214 0.000 0.780 26 S HN 1.665 nan 8.310 nan 0.000 0.514 27 S N 0.780 116.386 115.700 -0.157 0.000 2.601 27 S HA 0.664 5.134 4.470 0.000 0.000 0.271 27 S C 0.763 175.315 174.600 -0.080 0.000 1.305 27 S CA 0.052 58.201 58.200 -0.085 0.000 1.022 27 S CB 0.338 63.457 63.200 -0.136 0.000 0.940 27 S HN 1.765 nan 8.310 nan 0.000 0.525 28 G N 1.526 110.255 108.800 -0.117 0.000 2.781 28 G HA2 0.005 3.965 3.960 0.000 0.000 0.683 28 G HA3 0.005 3.965 3.960 0.000 0.000 0.683 28 G C -0.996 173.956 174.900 0.087 0.000 1.390 28 G CA -0.440 44.565 45.100 -0.159 0.000 0.850 28 G HN 1.640 nan 8.290 nan 0.000 0.557 29 N N -1.394 117.434 118.700 0.213 0.000 2.745 29 N HA 0.576 5.316 4.740 0.000 0.000 0.256 29 N C -1.771 173.918 175.510 0.298 0.000 1.268 29 N CA -0.941 52.246 53.050 0.229 0.000 0.887 29 N CB 2.597 41.194 38.487 0.184 0.000 1.575 29 N HN 1.133 nan 8.380 nan 0.000 0.496 30 L N 0.819 122.167 121.223 0.208 0.000 2.401 30 L HA 0.730 5.070 4.340 0.000 0.000 0.266 30 L C -0.925 176.159 176.870 0.356 0.000 0.991 30 L CA -0.090 54.940 54.840 0.316 0.000 0.818 30 L CB 2.009 44.212 42.059 0.241 0.000 1.321 30 L HN 0.887 nan 8.230 nan 0.000 0.413 31 S N 2.662 118.620 115.700 0.431 0.000 2.549 31 S HA 0.768 5.238 4.470 0.000 0.000 0.280 31 S C -1.862 173.091 174.600 0.588 0.000 1.109 31 S CA -0.605 57.844 58.200 0.415 0.000 0.905 31 S CB 1.633 64.941 63.200 0.180 0.000 1.081 31 S HN 0.762 nan 8.310 nan 0.000 0.477 32 W N 3.899 125.351 121.300 0.253 0.000 2.756 32 W HA 0.462 5.122 4.660 0.000 0.000 0.333 32 W C -0.516 176.020 176.519 0.029 0.000 1.025 32 W CA -1.265 56.182 57.345 0.171 0.000 1.246 32 W CB 1.388 31.082 29.460 0.389 0.000 1.358 32 W HN 1.031 nan 8.180 nan 0.000 0.444 33 R N 6.308 126.865 120.500 0.096 0.000 2.449 33 R HA 0.358 4.698 4.340 0.000 0.000 0.296 33 R C -0.929 175.082 176.300 -0.481 0.000 1.047 33 R CA 0.416 56.434 56.100 -0.135 0.000 1.018 33 R CB 0.159 30.455 30.300 -0.007 0.000 0.962 33 R HN 0.586 nan 8.270 nan 0.000 0.428 34 I N 6.223 126.494 120.570 -0.499 0.000 2.563 34 I HA 0.260 4.430 4.170 0.000 0.000 0.276 34 I C 0.828 176.743 176.117 -0.337 0.000 1.074 34 I CA -0.185 60.771 61.300 -0.574 0.000 1.124 34 I CB 1.410 38.899 38.000 -0.851 0.000 1.225 34 I HN 1.117 nan 8.210 nan 0.000 0.482 35 G N 4.940 113.604 108.800 -0.226 0.000 2.565 35 G HA2 -0.304 3.656 3.960 0.000 0.000 0.295 35 G HA3 -0.304 3.656 3.960 0.000 0.000 0.295 35 G C 0.545 175.374 174.900 -0.118 0.000 1.165 35 G CA 0.502 45.515 45.100 -0.145 0.000 0.977 35 G HN 0.609 nan 8.290 nan 0.000 0.546 36 E N 1.652 121.788 120.200 -0.106 0.000 2.474 36 E HA 0.246 4.596 4.350 0.000 0.000 0.194 36 E C 0.819 177.364 176.600 -0.091 0.000 1.041 36 E CA 0.450 56.801 56.400 -0.081 0.000 0.874 36 E CB 0.299 29.962 29.700 -0.063 0.000 0.914 36 E HN 0.599 nan 8.360 nan 0.000 0.498 37 E N -0.013 120.109 120.200 -0.130 0.000 2.299 37 E HA 0.675 5.025 4.350 0.000 0.000 0.260 37 E C -1.073 175.423 176.600 -0.174 0.000 0.944 37 E CA -0.902 55.416 56.400 -0.137 0.000 0.815 37 E CB 2.067 31.680 29.700 -0.146 0.000 1.252 37 E HN 0.018 nan 8.360 nan 0.000 0.418 38 A N 1.437 124.165 122.820 -0.155 0.000 2.449 38 A HA 0.543 4.863 4.320 0.000 0.000 0.302 38 A C -1.219 176.252 177.584 -0.188 0.000 1.048 38 A CA -0.706 51.236 52.037 -0.159 0.000 0.708 38 A CB 0.780 19.741 19.000 -0.065 0.000 1.274 38 A HN 0.482 nan 8.150 nan 0.000 0.410 39 L N 2.567 123.638 121.223 -0.255 0.000 2.290 39 L HA 0.503 4.843 4.340 0.000 0.000 0.284 39 L C -0.639 176.028 176.870 -0.340 0.000 1.078 39 L CA 0.059 54.637 54.840 -0.437 0.000 0.815 39 L CB 0.443 41.998 42.059 -0.840 0.000 1.162 39 L HN 0.526 nan 8.230 nan 0.000 0.435 40 I N 1.576 122.010 120.570 -0.226 0.000 2.582 40 I HA 0.259 4.429 4.170 0.000 0.000 0.292 40 I C 0.314 176.484 176.117 0.090 0.000 1.066 40 I CA -0.720 60.566 61.300 -0.022 0.000 1.053 40 I CB 2.179 40.131 38.000 -0.080 0.000 1.241 40 I HN 0.612 nan 8.210 nan 0.000 0.421 41 S N 3.369 119.245 115.700 0.293 0.000 2.552 41 S HA 0.248 4.718 4.470 0.000 0.000 0.289 41 S C 0.458 175.136 174.600 0.131 0.000 1.304 41 S CA -0.470 57.894 58.200 0.274 0.000 1.063 41 S CB 0.784 64.135 63.200 0.252 0.000 0.848 41 S HN 0.851 nan 8.310 nan 0.000 0.499 42 G N 1.274 110.149 108.800 0.126 0.000 2.527 42 G HA2 0.389 4.349 3.960 0.000 0.000 0.248 42 G HA3 0.389 4.349 3.960 0.000 0.000 0.248 42 G C 0.049 175.003 174.900 0.089 0.000 1.231 42 G CA -0.561 44.589 45.100 0.083 0.000 0.838 42 G HN 0.918 nan 8.290 nan 0.000 0.570 43 T N -0.072 114.523 114.554 0.068 0.000 2.934 43 T HA 0.377 4.727 4.350 0.000 0.000 0.306 43 T C 1.740 176.500 174.700 0.100 0.000 1.042 43 T CA 1.868 64.013 62.100 0.075 0.000 1.145 43 T CB -0.045 68.856 68.868 0.055 0.000 0.982 43 T HN 1.932 nan 8.240 nan 0.000 0.544 44 G N 3.429 112.303 108.800 0.123 0.000 2.267 44 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 44 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 44 G C 0.444 175.491 174.900 0.244 0.000 0.998 44 G CA 0.681 45.878 45.100 0.162 0.000 0.620 44 G HN 1.580 nan 8.290 nan 0.000 0.529 45 S N -0.326 115.503 115.700 0.215 0.000 2.573 45 S HA 0.389 4.859 4.470 0.000 0.000 0.277 45 S C -0.075 174.774 174.600 0.416 0.000 1.346 45 S CA 0.076 58.435 58.200 0.265 0.000 1.034 45 S CB 0.636 63.951 63.200 0.191 0.000 0.879 45 S HN 0.504 nan 8.310 nan 0.000 0.528 46 W N 2.624 123.958 121.300 0.057 0.000 2.311 46 W HA 0.448 5.108 4.660 0.000 0.000 0.317 46 W C 0.880 177.437 176.519 0.065 0.000 1.065 46 W CA -1.774 55.601 57.345 0.051 0.000 1.364 46 W CB -0.330 29.150 29.460 0.033 0.000 1.233 46 W HN 0.521 nan 8.180 nan 0.000 0.409 47 V N 5.498 125.560 119.914 0.247 0.000 2.490 47 V HA -0.221 3.899 4.120 0.000 0.000 0.250 47 V C -0.553 175.654 176.094 0.189 0.000 1.061 47 V CA 1.725 64.135 62.300 0.185 0.000 1.064 47 V CB -1.318 30.589 31.823 0.140 0.000 0.670 47 V HN 0.292 nan 8.190 nan 0.000 0.461 48 P HA -0.079 nan 4.420 nan 0.000 0.222 48 P C 1.199 178.566 177.300 0.111 0.000 1.147 48 P CA 1.736 64.924 63.100 0.147 0.000 0.790 48 P CB -0.124 31.640 31.700 0.105 0.000 0.780 49 T N -4.777 109.868 114.554 0.152 0.000 3.252 49 T HA 0.277 4.627 4.350 0.000 0.000 0.286 49 T C 0.165 174.958 174.700 0.155 0.000 1.013 49 T CA -0.571 61.535 62.100 0.009 0.000 0.914 49 T CB -0.888 67.990 68.868 0.018 0.000 1.131 49 T HN -0.192 nan 8.240 nan 0.000 0.529 50 L N 2.312 123.713 121.223 0.297 0.000 2.485 50 L HA 0.499 4.839 4.340 0.000 0.000 0.275 50 L C 0.518 177.577 176.870 0.315 0.000 1.207 50 L CA 1.542 56.532 54.840 0.250 0.000 0.855 50 L CB 0.176 42.345 42.059 0.183 0.000 1.114 50 L HN 0.641 nan 8.230 nan 0.000 0.485 51 A N 3.785 126.711 122.820 0.177 0.000 2.111 51 A HA -0.038 4.282 4.320 0.000 0.000 0.230 51 A C 1.118 178.759 177.584 0.095 0.000 2.725 51 A CA 0.258 52.361 52.037 0.110 0.000 2.096 51 A CB -1.818 17.248 19.000 0.109 0.000 0.237 51 A HN 0.868 nan 8.150 nan 0.000 0.930 52 K N 0.138 120.586 120.400 0.080 0.000 2.163 52 K HA -0.278 4.042 4.320 0.000 0.000 0.210 52 K C 1.356 177.991 176.600 0.057 0.000 1.048 52 K CA 2.481 58.809 56.287 0.069 0.000 0.928 52 K CB -0.034 32.495 32.500 0.048 0.000 0.716 52 K HN 0.588 nan 8.250 nan 0.000 0.459 53 E N 0.109 120.336 120.200 0.044 0.000 2.347 53 E HA -0.052 4.298 4.350 0.000 0.000 0.196 53 E C 0.202 176.826 176.600 0.040 0.000 1.008 53 E CA 0.944 57.364 56.400 0.032 0.000 0.852 53 E CB 0.302 30.013 29.700 0.018 0.000 0.783 53 E HN 0.257 nan 8.360 nan 0.000 0.505 54 K N 0.323 120.760 120.400 0.062 0.000 2.861 54 K HA 0.263 4.583 4.320 0.000 0.000 0.210 54 K C -0.882 175.780 176.600 0.104 0.000 1.112 54 K CA -0.119 56.213 56.287 0.075 0.000 1.076 54 K CB 1.498 34.047 32.500 0.082 0.000 0.853 54 K HN -0.136 nan 8.250 nan 0.000 0.463 55 V N 1.023 120.989 119.914 0.087 0.000 2.384 55 V HA 0.183 4.303 4.120 0.000 0.000 0.287 55 V C -0.041 176.050 176.094 -0.004 0.000 1.020 55 V CA -0.723 61.622 62.300 0.075 0.000 0.850 55 V CB 1.644 33.518 31.823 0.084 0.000 0.987 55 V HN 0.217 nan 8.190 nan 0.000 0.436 56 S N 5.234 120.916 115.700 -0.030 0.000 2.525 56 S HA 0.665 5.136 4.470 0.000 0.000 0.278 56 S C -0.429 174.107 174.600 -0.107 0.000 1.234 56 S CA -0.464 57.705 58.200 -0.052 0.000 1.058 56 S CB 0.364 63.543 63.200 -0.036 0.000 0.983 56 S HN 0.518 nan 8.310 nan 0.000 0.495 57 I N 4.268 124.783 120.570 -0.092 0.000 2.321 57 I HA 0.383 4.553 4.170 0.000 0.000 0.291 57 I C -0.493 175.573 176.117 -0.085 0.000 0.998 57 I CA -0.400 60.834 61.300 -0.110 0.000 1.227 57 I CB 1.163 39.105 38.000 -0.097 0.000 1.368 57 I HN 0.510 nan 8.210 nan 0.000 0.466 58 C N 5.388 124.633 119.300 -0.091 0.000 2.498 58 C HA 0.286 4.746 4.460 0.000 0.000 0.316 58 C C 0.312 175.261 174.990 -0.068 0.000 1.209 58 C CA -0.969 58.009 59.018 -0.068 0.000 1.518 58 C CB 1.468 29.173 27.740 -0.059 0.000 2.147 58 C HN 0.729 nan 8.230 nan 0.000 0.483 59 N N 2.253 120.921 118.700 -0.053 0.000 2.447 59 N HA 0.084 4.824 4.740 0.000 0.000 0.263 59 N C 0.969 176.455 175.510 -0.040 0.000 1.226 59 N CA 0.193 53.214 53.050 -0.049 0.000 0.906 59 N CB 0.541 39.006 38.487 -0.038 0.000 1.060 59 N HN 0.650 nan 8.380 nan 0.000 0.468 60 I N 3.268 123.813 120.570 -0.042 0.000 2.226 60 I HA -0.267 3.903 4.170 0.000 0.000 0.245 60 I C 2.267 178.375 176.117 -0.015 0.000 1.100 60 I CA 1.135 62.419 61.300 -0.026 0.000 1.374 60 I CB -0.266 37.717 38.000 -0.028 0.000 1.057 60 I HN 0.642 nan 8.210 nan 0.000 0.413 61 A N 0.465 123.274 122.820 -0.018 0.000 1.930 61 A HA -0.197 4.123 4.320 0.000 0.000 0.217 61 A C 2.448 180.026 177.584 -0.010 0.000 1.175 61 A CA 2.258 54.287 52.037 -0.012 0.000 0.627 61 A CB -0.553 18.438 19.000 -0.014 0.000 0.815 61 A HN 0.531 nan 8.150 nan 0.000 0.443 62 S N -3.123 112.568 115.700 -0.014 0.000 2.497 62 S HA 0.402 4.872 4.470 0.000 0.000 0.221 62 S C 1.558 176.151 174.600 -0.012 0.000 1.037 62 S CA 1.192 59.385 58.200 -0.013 0.000 0.920 62 S CB 0.034 63.225 63.200 -0.015 0.000 0.800 62 S HN 1.903 nan 8.310 nan 0.000 0.505 63 G N 1.391 110.181 108.800 -0.016 0.000 2.176 63 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 63 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 63 G C 0.256 175.143 174.900 -0.021 0.000 0.979 63 G CA 0.518 45.608 45.100 -0.017 0.000 0.641 63 G HN 1.300 nan 8.290 nan 0.000 0.530 64 T N 1.230 115.771 114.554 -0.022 0.000 2.806 64 T HA 0.643 4.993 4.350 0.000 0.000 0.290 64 T C -1.887 172.797 174.700 -0.027 0.000 0.966 64 T CA -1.306 60.781 62.100 -0.021 0.000 1.060 64 T CB 2.246 71.103 68.868 -0.017 0.000 0.927 64 T HN 0.145 nan 8.240 nan 0.000 0.485 65 P HA 0.163 nan 4.420 nan 0.000 0.269 65 P C 0.627 177.909 177.300 -0.029 0.000 1.209 65 P CA -0.192 62.890 63.100 -0.030 0.000 0.776 65 P CB 0.821 32.507 31.700 -0.023 0.000 0.876 66 T N -2.616 111.918 114.554 -0.034 0.000 3.003 66 T HA 0.066 4.416 4.350 0.000 0.000 0.261 66 T C 0.779 175.464 174.700 -0.026 0.000 1.003 66 T CA 0.021 62.103 62.100 -0.030 0.000 0.917 66 T CB -0.861 67.985 68.868 -0.036 0.000 1.084 66 T HN 0.567 nan 8.240 nan 0.000 0.522 67 N N 0.324 119.008 118.700 -0.026 0.000 2.204 67 N HA 0.398 5.139 4.740 0.000 0.000 0.219 67 N C 1.404 176.906 175.510 -0.013 0.000 1.151 67 N CA -0.191 52.846 53.050 -0.020 0.000 0.867 67 N CB 0.360 38.832 38.487 -0.025 0.000 1.043 67 N HN 0.339 nan 8.380 nan 0.000 0.516 68 G N 0.273 109.067 108.800 -0.011 0.000 2.162 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 68 G C -0.220 174.679 174.900 -0.002 0.000 0.976 68 G CA 0.344 45.441 45.100 -0.006 0.000 0.655 68 G HN 0.251 nan 8.290 nan 0.000 0.533 69 V N 0.937 120.849 119.914 -0.004 0.000 2.347 69 V HA 0.406 4.526 4.120 0.000 0.000 0.280 69 V C 0.752 176.847 176.094 0.002 0.000 1.021 69 V CA -0.968 61.334 62.300 0.004 0.000 0.847 69 V CB 1.679 33.506 31.823 0.007 0.000 0.990 69 V HN 0.345 nan 8.190 nan 0.000 0.444 70 K N 7.539 127.945 120.400 0.010 0.000 2.412 70 K HA 0.212 4.532 4.320 0.000 0.000 0.284 70 K C -2.219 174.388 176.600 0.012 0.000 1.046 70 K CA -1.212 55.081 56.287 0.009 0.000 0.999 70 K CB 0.787 33.297 32.500 0.016 0.000 0.941 70 K HN 0.414 nan 8.250 nan 0.000 0.474 71 P HA -0.025 nan 4.420 nan 0.000 0.274 71 P C -0.186 177.113 177.300 -0.001 0.000 1.237 71 P CA -0.401 62.694 63.100 -0.008 0.000 0.793 71 P CB 1.168 32.850 31.700 -0.030 0.000 0.977 75 S N -0.034 115.566 115.700 -0.166 0.000 2.440 75 S HA -0.197 4.273 4.470 0.000 0.000 0.238 75 S C 1.936 176.489 174.600 -0.078 0.000 1.010 75 S CA 1.770 59.900 58.200 -0.117 0.000 0.972 75 S CB -0.316 62.839 63.200 -0.076 0.000 0.774 75 S HN 0.199 nan 8.310 nan 0.000 0.501 76 T N 1.474 115.978 114.554 -0.083 0.000 2.821 76 T HA -0.032 4.318 4.350 0.000 0.000 0.267 76 T C 1.364 176.094 174.700 0.049 0.000 1.046 76 T CA 1.440 63.532 62.100 -0.013 0.000 1.139 76 T CB -0.611 68.260 68.868 0.005 0.000 0.871 76 T HN 0.721 nan 8.240 nan 0.000 0.454 77 F N -0.655 119.323 119.950 0.046 0.000 2.270 77 F HA 0.203 4.730 4.527 0.000 0.000 0.295 77 F C 2.173 177.979 175.800 0.010 0.000 1.087 77 F CA 0.699 58.696 58.000 -0.004 0.000 1.365 77 F CB -0.761 38.198 39.000 -0.069 0.000 1.056 77 F HN 0.175 nan 8.300 nan 0.000 0.506 78 H N 1.338 120.313 119.070 -0.158 0.000 2.290 78 H HA -0.113 4.444 4.556 0.000 0.000 0.298 78 H C 2.148 177.515 175.328 0.066 0.000 1.087 78 H CA 2.763 58.824 56.048 0.021 0.000 1.291 78 H CB -0.467 29.240 29.762 -0.091 0.000 1.369 78 H HN 0.280 nan 8.280 nan 0.000 0.492 79 L N -0.625 120.686 121.223 0.147 0.000 2.141 79 L HA -0.083 4.257 4.340 0.000 0.000 0.209 79 L C 2.769 179.689 176.870 0.083 0.000 1.094 79 L CA 0.887 55.782 54.840 0.090 0.000 0.763 79 L CB -0.671 41.414 42.059 0.043 0.000 0.908 79 L HN 0.419 nan 8.230 nan 0.000 0.437 80 G N -0.121 108.736 108.800 0.095 0.000 2.446 80 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 80 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 80 G C 1.565 176.518 174.900 0.088 0.000 1.168 80 G CA 1.076 46.228 45.100 0.087 0.000 0.771 80 G HN 0.207 nan 8.290 nan 0.000 0.551 81 V N 0.803 120.790 119.914 0.121 0.000 2.453 81 V HA -0.045 4.075 4.120 0.000 0.000 0.247 81 V C 2.867 179.013 176.094 0.087 0.000 1.048 81 V CA 1.185 63.547 62.300 0.103 0.000 1.049 81 V CB -0.310 31.588 31.823 0.124 0.000 0.672 81 V HN 0.332 nan 8.190 nan 0.000 0.457 82 L N -0.595 120.686 121.223 0.097 0.000 2.093 82 L HA -0.110 4.230 4.340 0.000 0.000 0.208 82 L C 2.776 179.676 176.870 0.049 0.000 1.085 82 L CA 1.426 56.312 54.840 0.077 0.000 0.755 82 L CB -0.567 41.541 42.059 0.083 0.000 0.904 82 L HN 0.231 nan 8.230 nan 0.000 0.435 83 R N 0.471 120.998 120.500 0.045 0.000 2.096 83 R HA -0.189 4.151 4.340 0.000 0.000 0.235 83 R C 2.091 178.406 176.300 0.025 0.000 1.127 83 R CA 1.739 57.856 56.100 0.028 0.000 0.968 83 R CB -0.165 30.150 30.300 0.025 0.000 0.861 83 R HN 0.586 nan 8.270 nan 0.000 0.440 84 E N -0.133 120.086 120.200 0.031 0.000 2.340 84 E HA 0.014 4.364 4.350 0.000 0.000 0.194 84 E C 0.339 176.953 176.600 0.023 0.000 0.996 84 E CA 0.166 56.581 56.400 0.024 0.000 0.869 84 E CB 0.391 30.106 29.700 0.025 0.000 0.835 84 E HN -0.080 nan 8.360 nan 0.000 0.493 85 R N 1.506 122.025 120.500 0.032 0.000 2.396 85 R HA 0.226 4.566 4.340 0.000 0.000 0.292 85 R C -2.188 174.131 176.300 0.031 0.000 1.240 85 R CA -2.129 53.989 56.100 0.030 0.000 1.270 85 R CB 1.104 31.428 30.300 0.039 0.000 1.108 85 R HN 0.125 nan 8.270 nan 0.000 0.573 86 P HA -0.143 nan 4.420 nan 0.000 0.220 86 P C 0.736 178.052 177.300 0.025 0.000 1.148 86 P CA 1.055 64.167 63.100 0.020 0.000 0.803 86 P CB 0.284 31.992 31.700 0.013 0.000 0.782 87 D N -1.032 119.384 120.400 0.026 0.000 2.312 87 D HA -0.044 4.596 4.640 0.000 0.000 0.211 87 D C 0.487 176.811 176.300 0.041 0.000 0.964 87 D CA 0.493 54.511 54.000 0.030 0.000 0.877 87 D CB -0.428 40.386 40.800 0.024 0.000 0.924 87 D HN 0.035 nan 8.370 nan 0.000 0.515 88 V N 2.019 121.962 119.914 0.047 0.000 2.509 88 V HA 0.131 4.251 4.120 0.000 0.000 0.284 88 V C 0.769 176.909 176.094 0.076 0.000 1.047 88 V CA -0.499 61.837 62.300 0.062 0.000 0.952 88 V CB 1.551 33.415 31.823 0.070 0.000 0.988 88 V HN 0.081 nan 8.190 nan 0.000 0.469 89 N N 2.258 121.010 118.700 0.086 0.000 2.382 89 N HA 0.151 4.892 4.740 0.000 0.000 0.200 89 N C -0.265 175.359 175.510 0.189 0.000 1.122 89 N CA 0.379 53.513 53.050 0.140 0.000 0.870 89 N CB 1.472 40.057 38.487 0.163 0.000 1.176 89 N HN 0.430 nan 8.380 nan 0.000 0.474 90 V N 1.763 121.721 119.914 0.073 0.000 2.604 90 V HA 0.516 4.637 4.120 0.000 0.000 0.305 90 V C -0.358 175.833 176.094 0.163 0.000 1.043 90 V CA -0.766 61.575 62.300 0.068 0.000 0.888 90 V CB 2.582 34.264 31.823 -0.236 0.000 0.995 90 V HN -0.254 nan 8.190 nan 0.000 0.429 91 V N 5.473 125.560 119.914 0.288 0.000 2.531 91 V HA 0.545 4.665 4.120 0.000 0.000 0.301 91 V C -0.785 175.561 176.094 0.419 0.000 1.034 91 V CA -0.557 61.930 62.300 0.312 0.000 0.865 91 V CB 1.805 33.817 31.823 0.316 0.000 0.995 91 V HN 0.683 nan 8.190 nan 0.000 0.424 92 L N 4.479 125.894 121.223 0.320 0.000 2.349 92 L HA 0.541 4.881 4.340 0.000 0.000 0.278 92 L C -0.367 176.799 176.870 0.494 0.000 0.996 92 L CA -0.078 54.969 54.840 0.345 0.000 0.825 92 L CB 1.314 43.384 42.059 0.019 0.000 1.243 92 L HN 0.809 nan 8.230 nan 0.000 0.412 93 H N 5.637 124.983 119.070 0.460 0.000 2.604 93 H HA 0.469 5.025 4.556 0.000 0.000 0.306 93 H C -1.261 174.306 175.328 0.398 0.000 1.075 93 H CA -0.611 55.686 56.048 0.416 0.000 1.357 93 H CB 0.713 30.772 29.762 0.495 0.000 1.426 93 H HN 0.633 nan 8.280 nan 0.000 0.470 94 F N 2.069 122.003 119.950 -0.027 0.000 2.876 94 F HA 0.404 4.931 4.527 0.000 0.000 0.358 94 F C -1.064 174.612 175.800 -0.206 0.000 1.209 94 F CA -1.397 56.494 58.000 -0.182 0.000 1.051 94 F CB 1.517 40.432 39.000 -0.142 0.000 1.474 94 F HN 0.462 nan 8.300 nan 0.000 0.521 95 Q N 1.551 121.202 119.800 -0.247 0.000 3.976 95 Q HA 0.293 4.633 4.340 0.000 0.000 0.198 95 Q C -1.557 174.341 176.000 -0.171 0.000 0.817 95 Q CA -0.227 55.387 55.803 -0.314 0.000 0.819 95 Q CB 0.782 29.347 28.738 -0.288 0.000 1.556 95 Q HN 0.958 nan 8.270 nan 0.000 0.416 96 S N -0.860 114.760 115.700 -0.134 0.000 2.645 96 S HA 0.250 4.720 4.470 0.000 0.000 0.266 96 S C 0.980 175.531 174.600 -0.081 0.000 1.258 96 S CA -0.437 57.752 58.200 -0.018 0.000 0.990 96 S CB 1.784 65.053 63.200 0.116 0.000 0.967 96 S HN 0.624 nan 8.310 nan 0.000 0.556 97 E N 0.344 120.512 120.200 -0.054 0.000 2.017 97 E HA -0.271 4.080 4.350 0.000 0.000 0.220 97 E C 1.424 177.924 176.600 -0.167 0.000 1.032 97 E CA 2.203 58.520 56.400 -0.139 0.000 0.888 97 E CB -0.444 29.181 29.700 -0.124 0.000 0.801 97 E HN 0.809 nan 8.360 nan 0.000 0.503 98 Y N -0.508 119.772 120.300 -0.034 0.000 2.373 98 Y HA 0.015 4.566 4.550 0.000 0.000 0.293 98 Y C 2.062 177.948 175.900 -0.024 0.000 1.129 98 Y CA 0.734 58.824 58.100 -0.017 0.000 1.226 98 Y CB -0.157 38.308 38.460 0.008 0.000 1.000 98 Y HN 0.230 nan 8.280 nan 0.000 0.549 99 A N -0.611 122.246 122.820 0.061 0.000 1.968 99 A HA -0.131 4.190 4.320 0.000 0.000 0.217 99 A C 2.195 179.701 177.584 -0.131 0.000 1.169 99 A CA 2.018 54.012 52.037 -0.071 0.000 0.638 99 A CB -0.962 17.844 19.000 -0.324 0.000 0.812 99 A HN 0.364 nan 8.150 nan 0.000 0.446 100 T N 0.185 114.646 114.554 -0.155 0.000 2.904 100 T HA 0.101 4.451 4.350 0.000 0.000 0.267 100 T C 2.221 176.863 174.700 -0.097 0.000 1.059 100 T CA 1.117 63.121 62.100 -0.159 0.000 1.137 100 T CB -0.344 68.409 68.868 -0.192 0.000 0.879 100 T HN 0.559 nan 8.240 nan 0.000 0.467 101 A N 2.078 124.850 122.820 -0.081 0.000 1.883 101 A HA -0.087 4.233 4.320 0.000 0.000 0.217 101 A C 2.244 179.830 177.584 0.003 0.000 1.186 101 A CA 1.240 53.248 52.037 -0.049 0.000 0.624 101 A CB -0.743 18.224 19.000 -0.055 0.000 0.822 101 A HN 0.419 nan 8.150 nan 0.000 0.444 102 I N 0.043 120.641 120.570 0.046 0.000 2.286 102 I HA -0.184 3.987 4.170 0.000 0.000 0.248 102 I C 2.578 178.737 176.117 0.071 0.000 1.115 102 I CA 1.668 63.027 61.300 0.098 0.000 1.392 102 I CB -1.429 36.695 38.000 0.207 0.000 1.065 102 I HN 0.242 nan 8.210 nan 0.000 0.418 103 S N 0.288 115.998 115.700 0.017 0.000 2.374 103 S HA -0.148 4.322 4.470 0.000 0.000 0.227 103 S C 1.256 175.861 174.600 0.008 0.000 1.037 103 S CA 0.867 59.068 58.200 0.003 0.000 1.024 103 S CB -0.180 62.990 63.200 -0.049 0.000 0.861 103 S HN 0.424 nan 8.310 nan 0.000 0.456 107 N N 2.487 121.194 118.700 0.012 0.000 2.816 107 N HA 0.204 4.944 4.740 0.000 0.000 0.236 107 N C -1.134 174.388 175.510 0.020 0.000 1.076 107 N CA -0.301 52.756 53.050 0.013 0.000 0.902 107 N CB 1.309 39.800 38.487 0.007 0.000 1.149 107 N HN 0.135 nan 8.380 nan 0.000 0.506 108 K N 1.599 122.018 120.400 0.031 0.000 2.355 108 K HA 0.221 4.541 4.320 0.000 0.000 0.270 108 K C -1.800 174.798 176.600 -0.004 0.000 1.003 108 K CA -1.013 55.301 56.287 0.045 0.000 0.957 108 K CB 0.297 32.857 32.500 0.099 0.000 0.939 108 K HN 0.278 nan 8.250 nan 0.000 0.482 109 P HA -0.055 nan 4.420 nan 0.000 0.268 109 P C 0.320 177.490 177.300 -0.217 0.000 1.208 109 P CA 0.078 63.056 63.100 -0.203 0.000 0.777 109 P CB 0.619 32.028 31.700 -0.485 0.000 0.875 110 T N -2.929 111.543 114.554 -0.137 0.000 3.023 110 T HA 0.112 4.462 4.350 0.000 0.000 0.253 110 T C 0.504 175.197 174.700 -0.011 0.000 1.038 110 T CA -0.091 61.989 62.100 -0.034 0.000 0.962 110 T CB -0.144 68.720 68.868 -0.007 0.000 1.018 110 T HN 0.364 nan 8.240 nan 0.000 0.521 111 N N -0.107 118.525 118.700 -0.113 0.000 2.500 111 N HA 0.360 5.101 4.740 0.000 0.000 0.291 111 N C -1.303 174.161 175.510 -0.076 0.000 1.092 111 N CA -0.746 52.306 53.050 0.003 0.000 0.890 111 N CB 1.397 39.907 38.487 0.038 0.000 1.466 111 N HN 0.091 nan 8.380 nan 0.000 0.507 112 F N 0.410 120.386 119.950 0.043 0.000 2.678 112 F HA 0.316 4.843 4.527 0.000 0.000 0.305 112 F C 0.823 176.617 175.800 -0.009 0.000 1.090 112 F CA -0.369 57.632 58.000 0.001 0.000 1.272 112 F CB 0.367 39.346 39.000 -0.035 0.000 1.060 112 F HN 0.267 nan 8.300 nan 0.000 0.576 113 N N 1.338 120.136 118.700 0.162 0.000 2.671 113 N HA 0.038 4.778 4.740 0.000 0.000 0.274 113 N C 0.978 176.530 175.510 0.071 0.000 1.188 113 N CA 0.186 53.289 53.050 0.089 0.000 1.065 113 N CB 1.551 40.076 38.487 0.064 0.000 1.415 113 N HN 0.113 nan 8.380 nan 0.000 0.511 114 V N 0.587 120.533 119.914 0.054 0.000 3.379 114 V HA 0.013 4.133 4.120 0.000 0.000 0.249 114 V C 0.977 177.081 176.094 0.017 0.000 1.184 114 V CA 1.089 63.416 62.300 0.046 0.000 1.106 114 V CB 0.545 32.368 31.823 0.000 0.000 0.826 114 V HN 0.641 nan 8.190 nan 0.000 0.465 115 T N -4.297 110.251 114.554 -0.010 0.000 2.864 115 T HA 0.657 5.007 4.350 0.000 0.000 0.289 115 T C 1.021 175.682 174.700 -0.064 0.000 1.082 115 T CA 0.105 62.182 62.100 -0.039 0.000 1.009 115 T CB 1.763 70.592 68.868 -0.064 0.000 1.234 115 T HN 0.018 nan 8.240 nan 0.000 0.526 116 A N 0.209 122.983 122.820 -0.076 0.000 1.978 116 A HA -0.029 4.291 4.320 0.000 0.000 0.220 116 A C 1.978 179.475 177.584 -0.144 0.000 1.170 116 A CA 1.843 53.826 52.037 -0.090 0.000 0.636 116 A CB -1.153 17.802 19.000 -0.074 0.000 0.810 116 A HN 0.910 nan 8.150 nan 0.000 0.448 117 E N 0.009 120.074 120.200 -0.224 0.000 2.153 117 E HA -0.156 4.194 4.350 0.000 0.000 0.194 117 E C 1.781 178.234 176.600 -0.245 0.000 0.988 117 E CA 1.099 57.279 56.400 -0.366 0.000 0.811 117 E CB -0.216 28.894 29.700 -0.983 0.000 0.746 117 E HN 0.614 nan 8.360 nan 0.000 0.466 118 I N 1.007 121.479 120.570 -0.163 0.000 2.110 118 I HA -0.141 4.029 4.170 0.000 0.000 0.236 118 I C -0.763 175.318 176.117 -0.061 0.000 1.068 118 I CA 1.079 62.340 61.300 -0.065 0.000 1.333 118 I CB -2.647 35.345 38.000 -0.013 0.000 1.054 118 I HN 0.070 nan 8.210 nan 0.000 0.402 119 P HA -0.105 nan 4.420 nan 0.000 0.216 119 P C 2.106 179.346 177.300 -0.101 0.000 1.150 119 P CA 1.502 64.564 63.100 -0.063 0.000 0.837 119 P CB -0.083 31.587 31.700 -0.050 0.000 0.786 120 C N -1.017 118.182 119.300 -0.169 0.000 2.442 120 C HA -0.122 4.338 4.460 0.000 0.000 0.279 120 C C 2.743 177.536 174.990 -0.327 0.000 1.237 120 C CA 1.338 60.171 59.018 -0.308 0.000 1.722 120 C CB -2.089 25.346 27.740 -0.509 0.000 2.056 120 C HN 0.341 nan 8.230 nan 0.000 0.469 121 H N -1.486 117.573 119.070 -0.018 0.000 2.439 121 H HA 0.082 4.638 4.556 0.000 0.000 0.299 121 H C 2.098 177.449 175.328 0.039 0.000 1.033 121 H CA 1.135 57.215 56.048 0.052 0.000 1.348 121 H CB -0.033 29.832 29.762 0.171 0.000 1.449 121 H HN 0.183 nan 8.280 nan 0.000 0.544 122 V N -0.498 119.481 119.914 0.109 0.000 2.446 122 V HA 0.226 4.346 4.120 0.000 0.000 0.244 122 V C 0.991 177.041 176.094 -0.074 0.000 1.039 122 V CA 1.050 63.343 62.300 -0.011 0.000 1.045 122 V CB -0.323 31.437 31.823 -0.104 0.000 0.681 122 V HN 0.697 nan 8.190 nan 0.000 0.459 123 G N -0.017 108.747 108.800 -0.060 0.000 2.627 123 G HA2 -0.019 3.941 3.960 0.000 0.000 0.680 123 G HA3 -0.019 3.941 3.960 0.000 0.000 0.680 123 G C 0.293 175.168 174.900 -0.041 0.000 1.341 123 G CA 0.003 45.078 45.100 -0.042 0.000 0.835 123 G HN 0.514 nan 8.290 nan 0.000 0.643 124 S N -0.544 115.151 115.700 -0.008 0.000 2.603 124 S HA 0.224 4.694 4.470 0.000 0.000 0.229 124 S C 0.602 175.224 174.600 0.037 0.000 0.972 124 S CA 1.522 59.728 58.200 0.011 0.000 0.935 124 S CB 0.270 63.476 63.200 0.011 0.000 0.769 124 S HN 1.075 nan 8.310 nan 0.000 0.536 125 E N 0.605 120.824 120.200 0.031 0.000 2.313 125 E HA 0.345 4.695 4.350 0.000 0.000 0.280 125 E C -1.658 174.905 176.600 -0.062 0.000 0.898 125 E CA -0.733 55.689 56.400 0.036 0.000 0.803 125 E CB 0.972 30.729 29.700 0.094 0.000 1.286 125 E HN 0.172 nan 8.360 nan 0.000 0.401 126 I N 5.321 125.814 120.570 -0.129 0.000 2.330 126 I HA 0.330 4.500 4.170 0.000 0.000 0.286 126 I C -2.218 173.773 176.117 -0.210 0.000 1.025 126 I CA -2.579 58.552 61.300 -0.282 0.000 1.197 126 I CB 0.246 37.898 38.000 -0.580 0.000 1.358 126 I HN 0.392 nan 8.210 nan 0.000 0.467 127 P HA 0.136 nan 4.420 nan 0.000 0.268 127 P C -0.382 176.853 177.300 -0.108 0.000 1.205 127 P CA -0.080 62.883 63.100 -0.228 0.000 0.771 127 P CB 0.852 32.347 31.700 -0.341 0.000 0.858 128 V N 5.306 125.190 119.914 -0.051 0.000 2.334 128 V HA 0.274 4.394 4.120 0.000 0.000 0.281 128 V C 0.321 176.404 176.094 -0.018 0.000 1.016 128 V CA -0.450 61.845 62.300 -0.008 0.000 0.832 128 V CB 0.920 32.766 31.823 0.038 0.000 0.999 128 V HN 0.398 nan 8.190 nan 0.000 0.439 129 I N 8.439 128.994 120.570 -0.026 0.000 2.396 129 I HA 0.388 4.558 4.170 0.000 0.000 0.292 129 I C -1.925 174.154 176.117 -0.063 0.000 0.999 129 I CA -1.684 59.605 61.300 -0.019 0.000 1.310 129 I CB 1.407 39.400 38.000 -0.012 0.000 1.404 129 I HN 0.444 nan 8.210 nan 0.000 0.496 130 P HA -0.065 nan 4.420 nan 0.000 0.274 130 P C -1.065 175.993 177.300 -0.404 0.000 1.264 130 P CA -0.195 62.748 63.100 -0.262 0.000 0.795 130 P CB 0.243 31.729 31.700 -0.358 0.000 1.064 131 Y N 0.346 120.395 120.300 -0.420 0.000 2.465 131 Y HA 0.256 4.806 4.550 0.000 0.000 0.331 131 Y C -0.739 174.838 175.900 -0.539 0.000 1.102 131 Y CA 0.473 58.377 58.100 -0.328 0.000 1.358 131 Y CB -0.239 38.125 38.460 -0.161 0.000 1.213 131 Y HN 0.227 nan 8.280 nan 0.000 0.525 132 Y N 4.627 124.412 120.300 -0.858 0.000 2.545 132 Y HA 0.399 4.949 4.550 0.000 0.000 0.348 132 Y C -0.133 175.193 175.900 -0.958 0.000 1.002 132 Y CA -1.594 56.083 58.100 -0.706 0.000 1.039 132 Y CB 1.228 39.487 38.460 -0.335 0.000 1.271 132 Y HN 0.464 nan 8.280 nan 0.000 0.467 133 R N 3.171 123.455 120.500 -0.361 0.000 2.502 133 R HA 0.098 4.438 4.340 0.000 0.000 0.292 133 R C -2.633 173.572 176.300 -0.159 0.000 0.998 133 R CA -1.142 54.838 56.100 -0.200 0.000 1.056 133 R CB 0.203 30.494 30.300 -0.015 0.000 0.939 133 R HN 0.264 nan 8.270 nan 0.000 0.411 134 P HA -0.047 nan 4.420 nan 0.000 0.261 134 P C 0.284 177.578 177.300 -0.011 0.000 1.173 134 P CA 1.328 64.369 63.100 -0.099 0.000 0.760 134 P CB 0.669 32.329 31.700 -0.067 0.000 0.783 135 G N 1.926 110.741 108.800 0.024 0.000 2.199 135 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 135 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 135 G C 0.393 175.301 174.900 0.014 0.000 0.982 135 G CA 0.287 45.404 45.100 0.027 0.000 0.632 135 G HN 0.808 nan 8.290 nan 0.000 0.529 136 S N 0.548 116.244 115.700 -0.006 0.000 2.585 136 S HA 0.582 5.052 4.470 0.000 0.000 0.273 136 S C -0.691 173.881 174.600 -0.047 0.000 1.339 136 S CA -0.380 57.803 58.200 -0.030 0.000 1.028 136 S CB 2.051 65.221 63.200 -0.049 0.000 0.906 136 S HN 0.021 nan 8.310 nan 0.000 0.528 137 P HA -0.077 nan 4.420 nan 0.000 0.216 137 P C 0.944 178.152 177.300 -0.153 0.000 1.150 137 P CA 1.221 64.276 63.100 -0.075 0.000 0.837 137 P CB -0.033 31.630 31.700 -0.063 0.000 0.786 138 E N -0.558 119.494 120.200 -0.247 0.000 2.110 138 E HA -0.133 4.217 4.350 0.000 0.000 0.193 138 E C 2.001 178.212 176.600 -0.648 0.000 0.988 138 E CA 0.694 56.785 56.400 -0.515 0.000 0.804 138 E CB -1.085 28.196 29.700 -0.697 0.000 0.745 138 E HN 0.171 nan 8.360 nan 0.000 0.458 139 L N 0.357 121.352 121.223 -0.379 0.000 2.005 139 L HA -0.121 4.219 4.340 0.000 0.000 0.207 139 L C 2.230 179.022 176.870 -0.130 0.000 1.072 139 L CA 1.640 56.363 54.840 -0.196 0.000 0.744 139 L CB -0.717 41.307 42.059 -0.058 0.000 0.895 139 L HN 0.246 nan 8.230 nan 0.000 0.433 140 A N 0.305 123.114 122.820 -0.017 0.000 1.903 140 A HA -0.331 3.989 4.320 0.000 0.000 0.219 140 A C 2.249 179.813 177.584 -0.033 0.000 1.191 140 A CA 2.464 54.537 52.037 0.060 0.000 0.638 140 A CB -0.573 18.471 19.000 0.073 0.000 0.823 140 A HN 0.440 nan 8.150 nan 0.000 0.451 141 K N -0.642 119.698 120.400 -0.101 0.000 2.009 141 K HA -0.081 4.239 4.320 0.000 0.000 0.210 141 K C 2.350 178.888 176.600 -0.102 0.000 1.049 141 K CA 1.429 57.654 56.287 -0.103 0.000 0.929 141 K CB -0.399 32.019 32.500 -0.137 0.000 0.714 141 K HN 0.470 nan 8.250 nan 0.000 0.440 142 A N 0.494 123.227 122.820 -0.145 0.000 1.877 142 A HA -0.146 4.175 4.320 0.000 0.000 0.216 142 A C 2.350 179.874 177.584 -0.099 0.000 1.186 142 A CA 1.714 53.702 52.037 -0.083 0.000 0.620 142 A CB -0.722 18.278 19.000 -0.001 0.000 0.822 142 A HN 0.102 nan 8.150 nan 0.000 0.443 143 V N -0.530 119.281 119.914 -0.173 0.000 2.307 143 V HA -0.201 3.919 4.120 0.000 0.000 0.245 143 V C 2.582 178.588 176.094 -0.146 0.000 1.045 143 V CA 1.846 63.984 62.300 -0.270 0.000 1.024 143 V CB -0.742 30.693 31.823 -0.646 0.000 0.651 143 V HN 0.361 nan 8.190 nan 0.000 0.449 144 V N 0.162 120.034 119.914 -0.070 0.000 2.287 144 V HA -0.326 3.795 4.120 0.000 0.000 0.248 144 V C 2.488 178.579 176.094 -0.005 0.000 1.053 144 V CA 2.471 64.767 62.300 -0.008 0.000 1.027 144 V CB -0.623 31.214 31.823 0.024 0.000 0.646 144 V HN 0.706 nan 8.190 nan 0.000 0.447 145 E N 0.435 120.626 120.200 -0.015 0.000 2.038 145 E HA -0.163 4.187 4.350 0.000 0.000 0.195 145 E C 1.365 177.980 176.600 0.025 0.000 1.000 145 E CA 1.113 57.514 56.400 0.002 0.000 0.803 145 E CB -0.143 29.552 29.700 -0.008 0.000 0.750 145 E HN 0.625 nan 8.360 nan 0.000 0.448 149 K N -0.107 120.257 120.400 -0.060 0.000 2.536 149 K HA 0.348 4.668 4.320 0.000 0.000 0.203 149 K C -0.914 175.339 176.600 -0.579 0.000 1.063 149 K CA -0.099 56.029 56.287 -0.265 0.000 1.063 149 K CB 1.097 33.414 32.500 -0.304 0.000 0.843 149 K HN 0.298 nan 8.250 nan 0.000 0.521 150 H N -1.317 117.743 119.070 -0.015 0.000 2.961 150 H HA 0.318 4.874 4.556 0.000 0.000 0.371 150 H C 0.121 175.441 175.328 -0.014 0.000 1.190 150 H CA -0.924 55.110 56.048 -0.024 0.000 1.138 150 H CB 1.197 30.935 29.762 -0.039 0.000 1.816 150 H HN -0.138 nan 8.280 nan 0.000 0.551 151 N N -0.094 118.669 118.700 0.106 0.000 2.250 151 N HA 0.124 4.864 4.740 0.000 0.000 0.190 151 N C -0.646 174.915 175.510 0.084 0.000 1.116 151 N CA 0.221 53.318 53.050 0.077 0.000 0.881 151 N CB 0.899 39.422 38.487 0.060 0.000 1.006 151 N HN 0.319 nan 8.380 nan 0.000 0.491 152 S N 0.069 115.800 115.700 0.052 0.000 2.547 152 S HA 0.598 5.068 4.470 0.000 0.000 0.281 152 S C -0.779 173.815 174.600 -0.010 0.000 1.118 152 S CA -0.602 57.617 58.200 0.033 0.000 0.947 152 S CB 3.028 66.107 63.200 -0.202 0.000 1.053 152 S HN -0.195 nan 8.310 nan 0.000 0.482 153 V N 3.125 123.132 119.914 0.154 0.000 2.932 153 V HA 0.478 4.598 4.120 0.000 0.000 0.307 153 V C -1.230 174.974 176.094 0.183 0.000 1.147 153 V CA -0.661 61.677 62.300 0.064 0.000 0.951 153 V CB 2.213 34.015 31.823 -0.035 0.000 1.031 153 V HN 0.821 nan 8.190 nan 0.000 0.426 154 L N 4.897 126.185 121.223 0.109 0.000 2.272 154 L HA 0.514 4.854 4.340 0.000 0.000 0.289 154 L C -1.161 175.704 176.870 -0.007 0.000 1.032 154 L CA -0.766 54.123 54.840 0.081 0.000 0.810 154 L CB 1.505 43.633 42.059 0.115 0.000 1.205 154 L HN 0.495 nan 8.230 nan 0.000 0.422 155 L N 4.357 125.557 121.223 -0.038 0.000 2.259 155 L HA 0.252 4.592 4.340 0.000 0.000 0.288 155 L C 0.584 177.479 176.870 0.042 0.000 1.051 155 L CA 0.240 55.071 54.840 -0.015 0.000 0.824 155 L CB 1.145 43.202 42.059 -0.004 0.000 1.206 155 L HN 0.524 nan 8.230 nan 0.000 0.429 156 T N 4.418 118.994 114.554 0.037 0.000 2.933 156 T HA -0.035 4.315 4.350 0.000 0.000 0.306 156 T C 1.047 175.830 174.700 0.139 0.000 1.045 156 T CA 0.318 62.453 62.100 0.059 0.000 1.143 156 T CB -0.090 68.795 68.868 0.028 0.000 1.003 156 T HN 0.654 nan 8.240 nan 0.000 0.540 157 N N 0.901 119.652 118.700 0.085 0.000 2.708 157 N HA -0.220 4.520 4.740 0.000 0.000 0.251 157 N C 0.218 175.842 175.510 0.190 0.000 1.123 157 N CA 1.518 54.613 53.050 0.074 0.000 0.739 157 N CB -0.732 37.746 38.487 -0.015 0.000 1.113 157 N HN 0.906 nan 8.380 nan 0.000 0.561 158 H N -2.204 116.912 119.070 0.076 0.000 1.997 158 H HA 0.481 5.037 4.556 0.000 0.000 0.148 158 H C 1.128 176.471 175.328 0.024 0.000 1.058 158 H CA 1.337 57.442 56.048 0.094 0.000 1.092 158 H CB 0.569 30.431 29.762 0.167 0.000 0.873 158 H HN 0.242 nan 8.280 nan 0.000 0.301 159 G N -0.612 108.203 108.800 0.025 0.000 2.539 159 G HA2 0.382 4.343 3.960 0.000 0.000 0.138 159 G HA3 0.382 4.343 3.960 0.000 0.000 0.138 159 G C -1.629 173.133 174.900 -0.231 0.000 1.148 159 G CA -0.122 44.885 45.100 -0.155 0.000 1.057 159 G HN 0.434 nan 8.290 nan 0.000 0.511 160 Q N -0.584 118.987 119.800 -0.381 0.000 2.482 160 Q HA 0.710 5.050 4.340 0.000 0.000 0.286 160 Q C -1.613 174.273 176.000 -0.190 0.000 1.007 160 Q CA -0.887 54.629 55.803 -0.479 0.000 0.801 160 Q CB 2.093 30.205 28.738 -1.042 0.000 1.455 160 Q HN 0.953 nan 8.270 nan 0.000 0.398 161 V N 0.199 120.134 119.914 0.035 0.000 2.735 161 V HA 0.774 4.894 4.120 0.000 0.000 0.310 161 V C -0.608 175.681 176.094 0.325 0.000 1.061 161 V CA -0.799 61.624 62.300 0.206 0.000 0.913 161 V CB 2.035 33.846 31.823 -0.021 0.000 1.005 161 V HN 0.638 nan 8.190 nan 0.000 0.428 162 V N 1.957 122.080 119.914 0.348 0.000 3.007 162 V HA 0.580 4.700 4.120 0.000 0.000 0.311 162 V C -0.737 175.457 176.094 0.167 0.000 1.120 162 V CA -0.328 62.131 62.300 0.265 0.000 0.980 162 V CB 2.451 34.438 31.823 0.274 0.000 1.033 162 V HN 1.060 nan 8.190 nan 0.000 0.429 163 C N 2.223 121.600 119.300 0.127 0.000 2.562 163 C HA 1.044 5.504 4.460 0.000 0.000 0.332 163 C C 0.495 175.535 174.990 0.083 0.000 1.201 163 C CA 0.030 59.110 59.018 0.103 0.000 1.803 163 C CB 1.226 29.018 27.740 0.087 0.000 2.328 163 C HN 1.190 nan 8.230 nan 0.000 0.500 164 G N 1.008 109.850 108.800 0.069 0.000 2.547 164 G HA2 0.391 4.351 3.960 0.000 0.000 0.291 164 G HA3 0.391 4.351 3.960 0.000 0.000 0.291 164 G C -0.200 174.720 174.900 0.034 0.000 1.471 164 G CA -0.251 44.881 45.100 0.053 0.000 0.798 164 G HN 0.814 nan 8.290 nan 0.000 0.504 165 K N -1.140 119.280 120.400 0.034 0.000 2.296 165 K HA 0.235 4.555 4.320 0.000 0.000 0.200 165 K C 0.431 177.029 176.600 -0.003 0.000 1.048 165 K CA 1.606 57.911 56.287 0.031 0.000 0.966 165 K CB 0.032 32.558 32.500 0.044 0.000 0.754 165 K HN 0.578 nan 8.250 nan 0.000 0.466 166 D N -2.100 118.269 120.400 -0.052 0.000 2.838 166 D HA 0.130 4.770 4.640 0.000 0.000 0.334 166 D C 0.155 176.344 176.300 -0.186 0.000 1.315 166 D CA -0.850 53.043 54.000 -0.179 0.000 0.917 166 D CB -0.306 40.469 40.800 -0.041 0.000 1.435 166 D HN -0.128 nan 8.370 nan 0.000 0.517 167 F N 0.188 120.110 119.950 -0.046 0.000 2.163 167 F HA 0.012 4.539 4.527 0.000 0.000 0.297 167 F C 1.806 177.660 175.800 0.090 0.000 1.094 167 F CA 0.896 58.893 58.000 -0.005 0.000 1.290 167 F CB -0.103 38.785 39.000 -0.187 0.000 1.017 167 F HN 0.213 nan 8.300 nan 0.000 0.483 168 D N 0.075 120.602 120.400 0.211 0.000 2.104 168 D HA -0.237 4.403 4.640 0.000 0.000 0.194 168 D C 2.075 178.479 176.300 0.173 0.000 0.994 168 D CA 1.217 55.314 54.000 0.161 0.000 0.830 168 D CB -0.596 40.258 40.800 0.090 0.000 0.959 168 D HN 0.318 nan 8.370 nan 0.000 0.452 169 Q N 0.220 120.098 119.800 0.130 0.000 2.124 169 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 169 Q C 2.126 178.190 176.000 0.106 0.000 0.977 169 Q CA 0.853 56.725 55.803 0.116 0.000 0.850 169 Q CB 0.156 28.953 28.738 0.098 0.000 0.901 169 Q HN 0.095 nan 8.270 nan 0.000 0.429 170 V N 0.090 120.071 119.914 0.112 0.000 2.307 170 V HA -0.256 3.864 4.120 0.000 0.000 0.245 170 V C 1.921 178.009 176.094 -0.010 0.000 1.045 170 V CA 1.945 64.280 62.300 0.057 0.000 1.024 170 V CB -0.708 31.158 31.823 0.072 0.000 0.651 170 V HN 0.490 nan 8.190 nan 0.000 0.449 171 Y N 1.173 121.482 120.300 0.014 0.000 2.128 171 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 171 Y C 2.648 178.465 175.900 -0.139 0.000 1.154 171 Y CA 2.422 60.513 58.100 -0.016 0.000 1.149 171 Y CB -0.185 38.383 38.460 0.180 0.000 0.976 171 Y HN 0.396 nan 8.280 nan 0.000 0.505 172 E N -0.189 119.981 120.200 -0.050 0.000 2.051 172 E HA -0.286 4.064 4.350 0.000 0.000 0.192 172 E C 2.423 178.907 176.600 -0.193 0.000 0.991 172 E CA 1.288 57.547 56.400 -0.236 0.000 0.799 172 E CB -0.238 29.396 29.700 -0.111 0.000 0.748 172 E HN 0.382 nan 8.360 nan 0.000 0.449 173 R N 0.311 120.796 120.500 -0.024 0.000 2.083 173 R HA -0.153 4.187 4.340 0.000 0.000 0.237 173 R C 2.196 178.534 176.300 0.064 0.000 1.137 173 R CA 1.788 57.941 56.100 0.089 0.000 0.951 173 R CB -0.565 29.795 30.300 0.100 0.000 0.851 173 R HN 0.255 nan 8.270 nan 0.000 0.434 174 A N -0.736 122.001 122.820 -0.138 0.000 1.883 174 A HA -0.165 4.155 4.320 0.000 0.000 0.217 174 A C 2.218 179.677 177.584 -0.209 0.000 1.186 174 A CA 2.151 54.016 52.037 -0.287 0.000 0.624 174 A CB -1.079 17.315 19.000 -1.011 0.000 0.822 174 A HN 0.497 nan 8.150 nan 0.000 0.444 175 T N -0.783 113.513 114.554 -0.429 0.000 2.788 175 T HA -0.100 4.250 4.350 0.000 0.000 0.268 175 T C 1.510 176.064 174.700 -0.244 0.000 1.044 175 T CA 1.561 63.380 62.100 -0.468 0.000 1.139 175 T CB -0.430 67.956 68.868 -0.802 0.000 0.867 175 T HN 0.502 nan 8.240 nan 0.000 0.454 176 F N -0.230 119.704 119.950 -0.026 0.000 2.416 176 F HA 0.130 4.657 4.527 0.000 0.000 0.296 176 F C 2.040 177.924 175.800 0.140 0.000 1.099 176 F CA -0.118 57.907 58.000 0.041 0.000 1.427 176 F CB -0.219 38.801 39.000 0.033 0.000 1.079 176 F HN 0.044 nan 8.300 nan 0.000 0.536 177 F N 1.910 121.959 119.950 0.165 0.000 2.046 177 F HA -0.174 4.353 4.527 0.000 0.000 0.297 177 F C 1.746 177.612 175.800 0.110 0.000 1.123 177 F CA 1.317 59.383 58.000 0.110 0.000 1.199 177 F CB -0.953 38.135 39.000 0.148 0.000 0.972 177 F HN -0.069 nan 8.300 nan 0.000 0.474 181 C N 0.760 120.206 119.300 0.245 0.000 2.425 181 C HA -0.007 4.453 4.460 0.000 0.000 0.277 181 C C 2.609 177.633 174.990 0.056 0.000 1.280 181 C CA 1.619 60.769 59.018 0.220 0.000 1.744 181 C CB -1.276 26.630 27.740 0.277 0.000 1.989 181 C HN 0.703 nan 8.230 nan 0.000 0.491 182 R N 0.780 121.240 120.500 -0.067 0.000 2.081 182 R HA -0.112 4.229 4.340 0.000 0.000 0.235 182 R C 1.966 178.040 176.300 -0.377 0.000 1.131 182 R CA 1.592 57.387 56.100 -0.508 0.000 0.960 182 R CB -0.201 29.782 30.300 -0.529 0.000 0.856 182 R HN 0.320 nan 8.270 nan 0.000 0.436 183 I N 1.399 121.852 120.570 -0.194 0.000 2.127 183 I HA -0.283 3.887 4.170 0.000 0.000 0.241 183 I C 2.300 178.292 176.117 -0.209 0.000 1.075 183 I CA 1.176 62.377 61.300 -0.165 0.000 1.334 183 I CB -1.103 36.828 38.000 -0.115 0.000 1.040 183 I HN 0.199 nan 8.210 nan 0.000 0.405 184 I N 0.452 120.859 120.570 -0.272 0.000 2.163 184 I HA -0.233 3.937 4.170 0.000 0.000 0.243 184 I C 2.734 178.760 176.117 -0.152 0.000 1.085 184 I CA 1.328 62.383 61.300 -0.407 0.000 1.347 184 I CB -1.492 36.263 38.000 -0.409 0.000 1.044 184 I HN 0.048 nan 8.210 nan 0.000 0.408 185 V N 0.447 120.325 119.914 -0.060 0.000 2.323 185 V HA -0.229 3.891 4.120 0.000 0.000 0.244 185 V C 2.521 178.633 176.094 0.029 0.000 1.041 185 V CA 1.464 63.794 62.300 0.051 0.000 1.025 185 V CB -0.778 31.191 31.823 0.243 0.000 0.656 185 V HN 0.437 nan 8.190 nan 0.000 0.451 186 Q N 0.506 120.271 119.800 -0.059 0.000 2.224 186 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 186 Q C 2.387 178.382 176.000 -0.009 0.000 0.970 186 Q CA 1.691 57.470 55.803 -0.040 0.000 0.865 186 Q CB -0.257 28.408 28.738 -0.121 0.000 0.922 186 Q HN 0.798 nan 8.270 nan 0.000 0.445 187 S N -0.757 114.936 115.700 -0.011 0.000 2.474 187 S HA 0.008 4.478 4.470 0.000 0.000 0.235 187 S C 1.504 176.143 174.600 0.064 0.000 0.997 187 S CA 0.623 58.845 58.200 0.035 0.000 0.949 187 S CB -0.075 63.167 63.200 0.070 0.000 0.766 187 S HN 0.524 nan 8.310 nan 0.000 0.517 188 G N 0.360 109.196 108.800 0.061 0.000 2.137 188 G HA2 0.133 4.093 3.960 0.000 0.000 0.237 188 G HA3 0.133 4.093 3.960 0.000 0.000 0.237 188 G C 1.111 176.065 174.900 0.089 0.000 1.002 188 G CA 0.445 45.584 45.100 0.065 0.000 0.702 188 G HN 1.810 nan 8.290 nan 0.000 0.515 189 G N -0.714 108.179 108.800 0.154 0.000 2.225 189 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 189 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 189 G C 0.271 175.286 174.900 0.191 0.000 0.988 189 G CA 0.886 46.119 45.100 0.222 0.000 0.625 189 G HN 1.436 nan 8.290 nan 0.000 0.527 190 D N 0.592 121.074 120.400 0.137 0.000 2.781 190 D HA 0.523 5.163 4.640 0.000 0.000 0.254 190 D C 0.232 176.557 176.300 0.041 0.000 1.213 190 D CA -0.700 53.306 54.000 0.011 0.000 0.994 190 D CB -0.561 40.244 40.800 0.009 0.000 1.019 190 D HN 0.580 nan 8.370 nan 0.000 0.514 191 Y N -0.945 119.337 120.300 -0.030 0.000 2.598 191 Y HA 0.725 5.276 4.550 0.000 0.000 0.340 191 Y C -0.102 175.779 175.900 -0.031 0.000 1.038 191 Y CA -1.517 56.566 58.100 -0.029 0.000 1.100 191 Y CB 0.685 39.126 38.460 -0.033 0.000 1.281 191 Y HN -0.012 nan 8.280 nan 0.000 0.488 192 S N 1.199 116.948 115.700 0.081 0.000 2.681 192 S HA 0.870 5.340 4.470 0.000 0.000 0.299 192 S C -0.524 174.155 174.600 0.131 0.000 1.113 192 S CA -0.214 57.993 58.200 0.012 0.000 1.013 192 S CB 1.487 64.687 63.200 0.000 0.000 1.076 192 S HN 1.357 nan 8.310 nan 0.000 0.534 193 V N -0.818 119.137 119.914 0.069 0.000 3.113 193 V HA 0.625 4.745 4.120 0.000 0.000 0.316 193 V C -0.275 175.844 176.094 0.041 0.000 1.125 193 V CA -1.449 60.905 62.300 0.090 0.000 1.026 193 V CB 0.915 32.796 31.823 0.096 0.000 1.080 193 V HN 0.958 nan 8.190 nan 0.000 0.444 194 L N 2.401 123.645 121.223 0.035 0.000 2.456 194 L HA 0.349 4.690 4.340 0.000 0.000 0.272 194 L C 1.160 178.037 176.870 0.012 0.000 1.189 194 L CA 0.154 55.004 54.840 0.016 0.000 0.846 194 L CB 0.956 43.020 42.059 0.007 0.000 1.111 194 L HN 1.060 nan 8.230 nan 0.000 0.475 195 T N -0.558 113.998 114.554 0.003 0.000 2.860 195 T HA 0.147 4.497 4.350 0.000 0.000 0.299 195 T C -1.745 172.956 174.700 0.001 0.000 1.045 195 T CA -1.451 60.649 62.100 0.000 0.000 1.071 195 T CB 1.134 69.999 68.868 -0.004 0.000 0.985 195 T HN 0.374 nan 8.240 nan 0.000 0.537 196 P HA -0.123 nan 4.420 nan 0.000 0.216 196 P C 1.515 178.813 177.300 -0.002 0.000 1.153 196 P CA 1.149 64.250 63.100 0.002 0.000 0.858 196 P CB 0.047 31.748 31.700 0.002 0.000 0.789 197 E N -0.037 120.161 120.200 -0.004 0.000 2.058 197 E HA -0.249 4.101 4.350 0.000 0.000 0.194 197 E C 1.866 178.461 176.600 -0.007 0.000 0.997 197 E CA 1.323 57.719 56.400 -0.006 0.000 0.801 197 E CB -0.219 29.478 29.700 -0.006 0.000 0.746 197 E HN 0.312 nan 8.360 nan 0.000 0.450 198 E N 0.080 120.276 120.200 -0.007 0.000 2.153 198 E HA -0.195 4.155 4.350 0.000 0.000 0.194 198 E C 2.256 178.848 176.600 -0.013 0.000 0.988 198 E CA 1.279 57.674 56.400 -0.009 0.000 0.811 198 E CB -0.282 29.414 29.700 -0.007 0.000 0.746 198 E HN 0.468 nan 8.360 nan 0.000 0.466 199 I N -0.401 120.162 120.570 -0.011 0.000 2.315 199 I HA -0.176 3.994 4.170 0.000 0.000 0.248 199 I C 1.820 177.925 176.117 -0.020 0.000 1.117 199 I CA 1.505 62.795 61.300 -0.017 0.000 1.404 199 I CB -0.160 37.833 38.000 -0.011 0.000 1.071 199 I HN -0.111 nan 8.210 nan 0.000 0.419 200 E N 0.669 120.860 120.200 -0.014 0.000 2.153 200 E HA -0.250 4.100 4.350 0.000 0.000 0.194 200 E C 1.566 178.156 176.600 -0.017 0.000 0.988 200 E CA 1.405 57.796 56.400 -0.015 0.000 0.811 200 E CB -0.208 29.486 29.700 -0.011 0.000 0.746 200 E HN 0.622 nan 8.360 nan 0.000 0.466 201 D N -0.130 120.261 120.400 -0.016 0.000 2.264 201 D HA -0.104 4.536 4.640 0.000 0.000 0.208 201 D C 0.634 176.922 176.300 -0.020 0.000 0.966 201 D CA 0.299 54.289 54.000 -0.016 0.000 0.864 201 D CB 0.146 40.938 40.800 -0.013 0.000 0.933 201 D HN 0.004 nan 8.370 nan 0.000 0.499 202 L N 1.338 122.545 121.223 -0.026 0.000 3.062 202 L HA 0.207 4.548 4.340 0.000 0.000 0.264 202 L C -0.258 176.589 176.870 -0.037 0.000 1.242 202 L CA 0.943 55.762 54.840 -0.035 0.000 1.072 202 L CB -1.353 40.677 42.059 -0.048 0.000 1.420 202 L HN -0.008 nan 8.230 nan 0.000 0.412 203 E N 0.000 120.184 120.200 -0.027 0.000 2.725 203 E HA 0.000 4.350 4.350 0.000 0.000 0.291 203 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 203 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440