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 3csy_1_F DATA FIRST_RESID 1 DATA SEQUENCE ELVXTQSPDS LAVSLGERAT INcKSSSNNK SYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSAPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN R 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 L N 3.919 125.150 121.223 0.013 0.000 2.369 2 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 2 L C -0.097 176.776 176.870 0.005 0.000 1.108 2 L CA 0.188 55.029 54.840 0.001 0.000 0.852 2 L CB 0.877 42.930 42.059 -0.010 0.000 1.169 2 L HN 0.356 nan 8.230 nan 0.000 0.452 6 Q N 1.218 121.093 119.800 0.125 0.000 2.230 6 Q HA 0.738 5.078 4.340 -0.000 0.000 0.248 6 Q C -0.396 175.685 176.000 0.134 0.000 0.915 6 Q CA -0.740 55.160 55.803 0.161 0.000 0.900 6 Q CB 1.814 30.663 28.738 0.185 0.000 1.229 6 Q HN 0.581 nan 8.270 nan 0.000 0.439 7 S N 2.142 117.928 115.700 0.144 0.000 2.619 7 S HA 0.582 5.052 4.470 -0.000 0.000 0.280 7 S C -2.580 172.078 174.600 0.097 0.000 1.150 7 S CA -1.426 56.837 58.200 0.106 0.000 0.978 7 S CB 1.272 64.528 63.200 0.094 0.000 1.041 7 S HN 0.389 nan 8.310 nan 0.000 0.485 8 P HA 0.497 nan 4.420 nan 0.000 0.317 8 P C -0.082 177.259 177.300 0.069 0.000 1.307 8 P CA -0.205 62.934 63.100 0.065 0.000 0.749 8 P CB 0.781 32.511 31.700 0.050 0.000 1.377 9 D N -1.091 119.344 120.400 0.059 0.000 2.107 9 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 9 D C 1.010 177.344 176.300 0.056 0.000 0.978 9 D CA 1.426 55.460 54.000 0.057 0.000 0.852 9 D CB -0.553 40.277 40.800 0.051 0.000 1.008 9 D HN 0.232 nan 8.370 nan 0.000 0.458 10 S N -0.959 114.774 115.700 0.054 0.000 2.690 10 S HA 0.643 5.113 4.470 -0.000 0.000 0.291 10 S C -1.223 173.412 174.600 0.059 0.000 1.138 10 S CA -0.617 57.619 58.200 0.060 0.000 1.013 10 S CB 0.872 64.108 63.200 0.060 0.000 1.053 10 S HN 0.078 nan 8.310 nan 0.000 0.539 11 L N 2.421 123.684 121.223 0.067 0.000 2.830 11 L HA 0.679 5.019 4.340 -0.000 0.000 0.259 11 L C -0.906 176.004 176.870 0.066 0.000 0.943 11 L CA 0.043 54.917 54.840 0.056 0.000 0.997 11 L CB 0.896 42.979 42.059 0.041 0.000 1.427 11 L HN 0.756 nan 8.230 nan 0.000 0.456 12 A N 4.032 126.893 122.820 0.069 0.000 2.325 12 A HA 0.970 5.290 4.320 -0.000 0.000 0.333 12 A C -1.260 176.356 177.584 0.054 0.000 1.155 12 A CA -0.544 51.544 52.037 0.085 0.000 0.814 12 A CB 1.834 20.911 19.000 0.128 0.000 1.206 12 A HN 0.670 nan 8.150 nan 0.000 0.482 13 V N 1.137 121.076 119.914 0.041 0.000 2.851 13 V HA 0.286 4.406 4.120 -0.000 0.000 0.307 13 V C 0.175 176.272 176.094 0.004 0.000 1.129 13 V CA -0.733 61.575 62.300 0.013 0.000 0.932 13 V CB 2.290 34.104 31.823 -0.016 0.000 1.024 13 V HN 0.997 nan 8.190 nan 0.000 0.426 14 S N 3.859 119.559 115.700 -0.000 0.000 2.593 14 S HA 0.145 4.615 4.470 -0.000 0.000 0.300 14 S C 0.073 174.655 174.600 -0.029 0.000 1.267 14 S CA -0.035 58.157 58.200 -0.013 0.000 1.065 14 S CB 0.086 63.279 63.200 -0.011 0.000 0.807 14 S HN 0.645 nan 8.310 nan 0.000 0.499 15 L N 3.453 124.653 121.223 -0.038 0.000 2.559 15 L HA 0.306 4.646 4.340 -0.000 0.000 0.282 15 L C 1.318 178.163 176.870 -0.042 0.000 1.232 15 L CA 1.343 56.157 54.840 -0.042 0.000 0.885 15 L CB -0.220 41.812 42.059 -0.046 0.000 1.131 15 L HN 0.958 nan 8.230 nan 0.000 0.498 16 G N 2.463 111.233 108.800 -0.049 0.000 2.258 16 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.233 16 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.233 16 G C 0.366 175.231 174.900 -0.058 0.000 1.006 16 G CA 0.293 45.363 45.100 -0.050 0.000 0.620 16 G HN 0.686 nan 8.290 nan 0.000 0.511 17 E N 0.535 120.701 120.200 -0.057 0.000 2.405 17 E HA 0.557 4.907 4.350 -0.000 0.000 0.253 17 E C 1.044 177.593 176.600 -0.084 0.000 1.257 17 E CA -0.540 55.825 56.400 -0.059 0.000 0.960 17 E CB 0.393 30.065 29.700 -0.045 0.000 1.077 17 E HN 0.556 nan 8.360 nan 0.000 0.512 18 R N -0.086 120.363 120.500 -0.085 0.000 2.553 18 R HA 0.693 5.033 4.340 -0.000 0.000 0.263 18 R C -1.465 174.767 176.300 -0.114 0.000 1.066 18 R CA -0.477 55.556 56.100 -0.112 0.000 1.135 18 R CB 1.276 31.516 30.300 -0.101 0.000 1.148 18 R HN 0.339 nan 8.270 nan 0.000 0.558 19 A N 0.775 123.506 122.820 -0.149 0.000 2.547 19 A HA 0.522 4.842 4.320 -0.000 0.000 0.297 19 A C -1.117 176.362 177.584 -0.174 0.000 1.056 19 A CA -0.563 51.386 52.037 -0.147 0.000 0.688 19 A CB 1.926 20.825 19.000 -0.168 0.000 1.282 19 A HN 0.912 nan 8.150 nan 0.000 0.400 20 T N -0.571 113.901 114.554 -0.137 0.000 2.909 20 T HA 0.808 5.158 4.350 -0.000 0.000 0.299 20 T C -0.672 173.962 174.700 -0.111 0.000 1.073 20 T CA -0.516 61.498 62.100 -0.143 0.000 0.999 20 T CB 1.019 69.830 68.868 -0.094 0.000 1.098 20 T HN 0.652 nan 8.240 nan 0.000 0.477 21 I N 1.918 122.406 120.570 -0.137 0.000 2.730 21 I HA 0.489 4.659 4.170 -0.000 0.000 0.298 21 I C -0.518 175.654 176.117 0.091 0.000 1.089 21 I CA -1.207 60.077 61.300 -0.028 0.000 1.041 21 I CB 2.315 40.289 38.000 -0.043 0.000 1.235 21 I HN 0.558 nan 8.210 nan 0.000 0.423 22 N N 2.382 121.196 118.700 0.190 0.000 2.477 22 N HA 0.621 5.361 4.740 -0.000 0.000 0.284 22 N C -1.403 174.332 175.510 0.374 0.000 1.182 22 N CA -0.307 52.895 53.050 0.254 0.000 0.949 22 N CB 2.195 40.779 38.487 0.161 0.000 1.204 22 N HN 0.597 nan 8.380 nan 0.000 0.526 23 c N 0.556 119.377 118.600 0.368 0.000 2.931 23 c HA 0.455 5.025 4.570 -0.000 0.000 0.370 23 c C -1.578 172.674 174.090 0.271 0.000 1.071 23 c CA -0.735 55.767 56.329 0.290 0.000 1.266 23 c CB 0.423 43.070 42.510 0.228 0.000 1.691 23 c HN 0.627 nan 8.230 nan 0.000 0.511 24 K N 3.875 124.378 120.400 0.172 0.000 2.613 24 K HA 0.464 4.784 4.320 -0.000 0.000 0.248 24 K C -0.463 176.194 176.600 0.095 0.000 0.959 24 K CA -0.097 56.286 56.287 0.160 0.000 0.855 24 K CB 2.056 34.629 32.500 0.121 0.000 1.143 24 K HN 0.822 nan 8.250 nan 0.000 0.437 25 S N 0.555 116.310 115.700 0.093 0.000 2.616 25 S HA 0.178 4.648 4.470 -0.000 0.000 0.277 25 S C 0.984 175.600 174.600 0.027 0.000 1.234 25 S CA -0.641 57.574 58.200 0.026 0.000 1.028 25 S CB 1.677 64.862 63.200 -0.025 0.000 0.988 25 S HN 0.445 nan 8.310 nan 0.000 0.522 26 S N 1.727 117.432 115.700 0.007 0.000 2.465 26 S HA -0.070 4.400 4.470 -0.000 0.000 0.241 26 S C 1.278 175.872 174.600 -0.010 0.000 1.000 26 S CA 1.015 59.219 58.200 0.005 0.000 0.964 26 S CB -0.799 62.403 63.200 0.003 0.000 0.763 26 S HN 0.935 nan 8.310 nan 0.000 0.512 27 S N -0.123 115.586 115.700 0.015 0.000 1.831 27 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 27 S C 0.995 175.582 174.600 -0.022 0.000 0.971 27 S CA 1.536 59.735 58.200 -0.002 0.000 1.450 27 S CB -1.165 62.035 63.200 0.000 0.000 1.824 27 S HN 0.609 nan 8.310 nan 0.000 0.543 28 N N 0.618 119.299 118.700 -0.030 0.000 2.317 28 N HA 0.255 4.995 4.740 -0.000 0.000 0.199 28 N C 0.349 175.794 175.510 -0.107 0.000 1.145 28 N CA 0.686 53.678 53.050 -0.097 0.000 0.882 28 N CB -0.193 38.201 38.487 -0.155 0.000 1.113 28 N HN 0.431 nan 8.380 nan 0.000 0.486 29 N N 0.159 118.828 118.700 -0.052 0.000 2.778 29 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 29 N C -0.977 174.489 175.510 -0.073 0.000 1.069 29 N CA 0.829 53.854 53.050 -0.043 0.000 0.831 29 N CB -0.826 37.633 38.487 -0.047 0.000 1.142 29 N HN 0.229 nan 8.380 nan 0.000 0.573 30 K N 0.838 121.153 120.400 -0.141 0.000 2.284 30 K HA 0.284 4.604 4.320 -0.000 0.000 0.287 30 K C -0.208 176.352 176.600 -0.067 0.000 1.081 30 K CA -0.086 56.023 56.287 -0.297 0.000 0.910 30 K CB 0.780 32.790 32.500 -0.818 0.000 1.088 30 K HN 0.056 nan 8.250 nan 0.000 0.478 31 S N 3.411 119.151 115.700 0.066 0.000 2.416 31 S HA 0.170 4.640 4.470 -0.000 0.000 0.287 31 S C -0.214 174.508 174.600 0.203 0.000 1.139 31 S CA -0.568 57.783 58.200 0.252 0.000 1.058 31 S CB -0.076 63.386 63.200 0.436 0.000 0.967 31 S HN 0.306 nan 8.310 nan 0.000 0.495 32 Y N 3.646 123.976 120.300 0.050 0.000 2.573 32 Y HA 0.416 4.966 4.550 -0.000 0.000 0.346 32 Y C 0.046 175.693 175.900 -0.423 0.000 1.198 32 Y CA -0.217 57.677 58.100 -0.344 0.000 1.627 32 Y CB -0.234 37.928 38.460 -0.497 0.000 1.457 32 Y HN 0.549 nan 8.280 nan 0.000 0.483 33 L N 2.142 123.369 121.223 0.006 0.000 2.565 33 L HA 0.871 5.211 4.340 -0.000 0.000 0.261 33 L C -1.401 175.552 176.870 0.138 0.000 0.932 33 L CA -0.447 54.391 54.840 -0.003 0.000 0.878 33 L CB 1.364 43.105 42.059 -0.530 0.000 1.333 33 L HN 0.369 nan 8.230 nan 0.000 0.409 34 A N 3.356 126.178 122.820 0.004 0.000 2.384 34 A HA 0.865 5.185 4.320 -0.000 0.000 0.312 34 A C -2.174 175.178 177.584 -0.387 0.000 1.113 34 A CA -0.456 51.493 52.037 -0.147 0.000 0.779 34 A CB 1.074 19.904 19.000 -0.283 0.000 1.307 34 A HN 0.724 nan 8.150 nan 0.000 0.436 35 W N -0.027 121.135 121.300 -0.230 0.000 2.656 35 W HA 0.655 5.315 4.660 -0.000 0.000 0.327 35 W C -1.256 175.113 176.519 -0.249 0.000 1.041 35 W CA 0.024 57.323 57.345 -0.077 0.000 1.229 35 W CB 1.554 31.044 29.460 0.050 0.000 1.397 35 W HN 0.613 nan 8.180 nan 0.000 0.479 36 Y N 1.112 121.693 120.300 0.469 0.000 2.524 36 Y HA 0.388 4.938 4.550 -0.000 0.000 0.344 36 Y C -0.064 176.008 175.900 0.287 0.000 1.012 36 Y CA -1.357 56.929 58.100 0.309 0.000 1.068 36 Y CB 2.125 40.731 38.460 0.243 0.000 1.249 36 Y HN 0.272 nan 8.280 nan 0.000 0.468 37 Q N 2.754 122.701 119.800 0.245 0.000 2.333 37 Q HA 0.318 4.658 4.340 -0.000 0.000 0.265 37 Q C -1.501 174.450 176.000 -0.081 0.000 0.989 37 Q CA -0.768 54.964 55.803 -0.118 0.000 0.842 37 Q CB 1.606 30.285 28.738 -0.099 0.000 1.262 37 Q HN 0.809 nan 8.270 nan 0.000 0.451 38 Q N 4.228 123.939 119.800 -0.148 0.000 2.401 38 Q HA 0.300 4.640 4.340 -0.000 0.000 0.260 38 Q C -1.298 174.647 176.000 -0.092 0.000 1.034 38 Q CA -0.454 55.320 55.803 -0.047 0.000 0.737 38 Q CB 1.086 29.877 28.738 0.088 0.000 1.227 38 Q HN 0.495 nan 8.270 nan 0.000 0.488 39 K N 3.873 124.226 120.400 -0.080 0.000 2.270 39 K HA 0.326 4.646 4.320 -0.000 0.000 0.276 39 K C -2.398 174.176 176.600 -0.044 0.000 1.023 39 K CA -1.693 54.557 56.287 -0.063 0.000 0.955 39 K CB 0.366 32.839 32.500 -0.046 0.000 0.975 39 K HN 0.384 nan 8.250 nan 0.000 0.471 40 P HA -0.128 nan 4.420 nan 0.000 0.264 40 P C 0.507 177.788 177.300 -0.032 0.000 1.179 40 P CA 0.913 63.994 63.100 -0.032 0.000 0.763 40 P CB 0.312 31.989 31.700 -0.037 0.000 0.806 41 G N 0.824 109.607 108.800 -0.029 0.000 2.233 41 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.270 41 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.270 41 G C -0.008 174.871 174.900 -0.035 0.000 1.011 41 G CA 0.130 45.212 45.100 -0.031 0.000 0.762 41 G HN 0.656 nan 8.290 nan 0.000 0.511 42 Q N -0.339 119.438 119.800 -0.038 0.000 2.359 42 Q HA 0.479 4.819 4.340 -0.000 0.000 0.274 42 Q C -2.514 173.456 176.000 -0.050 0.000 1.074 42 Q CA -2.115 53.664 55.803 -0.040 0.000 0.810 42 Q CB 2.959 31.676 28.738 -0.035 0.000 1.342 42 Q HN 0.187 nan 8.270 nan 0.000 0.427 43 P HA 0.167 nan 4.420 nan 0.000 0.272 43 P C -2.590 174.670 177.300 -0.067 0.000 1.223 43 P CA -1.086 61.967 63.100 -0.078 0.000 0.784 43 P CB -0.180 31.475 31.700 -0.074 0.000 0.923 44 P HA 0.130 nan 4.420 nan 0.000 0.269 44 P C -0.193 177.128 177.300 0.034 0.000 1.217 44 P CA 0.366 63.441 63.100 -0.043 0.000 0.783 44 P CB 0.387 31.978 31.700 -0.182 0.000 0.898 45 K N 1.427 121.901 120.400 0.123 0.000 2.318 45 K HA 0.494 4.814 4.320 -0.000 0.000 0.249 45 K C -1.198 175.556 176.600 0.257 0.000 0.942 45 K CA -1.005 55.360 56.287 0.130 0.000 0.808 45 K CB 0.952 33.476 32.500 0.039 0.000 1.189 45 K HN 0.213 nan 8.250 nan 0.000 0.428 46 L N 5.432 126.766 121.223 0.185 0.000 2.290 46 L HA 0.233 4.573 4.340 -0.000 0.000 0.284 46 L C -0.152 176.700 176.870 -0.031 0.000 1.078 46 L CA 0.333 55.211 54.840 0.062 0.000 0.815 46 L CB 0.616 42.707 42.059 0.054 0.000 1.162 46 L HN 0.832 nan 8.230 nan 0.000 0.435 47 L N 4.520 125.694 121.223 -0.082 0.000 2.546 47 L HA 0.319 4.659 4.340 -0.000 0.000 0.182 47 L C -0.072 176.775 176.870 -0.038 0.000 1.167 47 L CA -0.072 54.718 54.840 -0.084 0.000 0.845 47 L CB 0.132 42.147 42.059 -0.074 0.000 1.134 47 L HN 0.414 nan 8.230 nan 0.000 0.500 48 I N -0.374 120.217 120.570 0.035 0.000 2.603 48 I HA 0.337 4.507 4.170 -0.000 0.000 0.300 48 I C -0.834 175.328 176.117 0.075 0.000 1.017 48 I CA -0.737 60.598 61.300 0.060 0.000 1.098 48 I CB 1.556 39.716 38.000 0.267 0.000 1.279 48 I HN 0.086 nan 8.210 nan 0.000 0.437 49 Y N 1.162 121.478 120.300 0.027 0.000 2.588 49 Y HA 0.544 5.094 4.550 -0.000 0.000 0.343 49 Y C -0.827 175.159 175.900 0.142 0.000 1.065 49 Y CA -1.766 56.322 58.100 -0.019 0.000 1.038 49 Y CB 0.721 39.022 38.460 -0.266 0.000 1.297 49 Y HN 0.577 nan 8.280 nan 0.000 0.467 50 W N 1.693 123.219 121.300 0.377 0.000 5.271 50 W HA -0.259 4.401 4.660 -0.000 0.000 0.364 50 W C 1.162 177.757 176.519 0.127 0.000 1.342 50 W CA 2.718 60.141 57.345 0.130 0.000 0.899 50 W CB -1.939 27.582 29.460 0.101 0.000 2.450 50 W HN 1.737 nan 8.180 nan 0.000 1.508 51 A N -2.139 120.909 122.820 0.380 0.000 4.030 51 A HA -0.291 4.029 4.320 -0.000 0.000 0.261 51 A C 1.171 178.972 177.584 0.362 0.000 0.920 51 A CA 2.816 55.114 52.037 0.434 0.000 1.304 51 A CB -1.840 17.487 19.000 0.546 0.000 1.035 51 A HN 1.610 nan 8.150 nan 0.000 0.829 52 S N -2.378 113.455 115.700 0.222 0.000 2.665 52 S HA 0.512 4.982 4.470 -0.000 0.000 0.226 52 S C -0.329 174.273 174.600 0.003 0.000 0.773 52 S CA 0.567 58.838 58.200 0.118 0.000 1.041 52 S CB -0.200 63.068 63.200 0.113 0.000 1.570 52 S HN 1.125 nan 8.310 nan 0.000 0.470 53 T N 2.198 116.664 114.554 -0.147 0.000 2.985 53 T HA 0.407 4.757 4.350 -0.000 0.000 0.315 53 T C -0.209 174.223 174.700 -0.447 0.000 1.001 53 T CA -0.544 61.335 62.100 -0.367 0.000 1.016 53 T CB 1.066 69.507 68.868 -0.712 0.000 0.993 53 T HN 0.336 nan 8.240 nan 0.000 0.454 54 R N 2.210 122.590 120.500 -0.200 0.000 2.494 54 R HA 0.027 4.367 4.340 -0.000 0.000 0.291 54 R C 0.612 176.831 176.300 -0.135 0.000 0.953 54 R CA 0.084 56.112 56.100 -0.119 0.000 1.098 54 R CB 0.368 30.646 30.300 -0.036 0.000 0.911 54 R HN 0.567 nan 8.270 nan 0.000 0.407 55 E N 2.134 122.300 120.200 -0.056 0.000 2.373 55 E HA -0.025 4.325 4.350 -0.000 0.000 0.263 55 E C -0.663 175.968 176.600 0.052 0.000 1.073 55 E CA -0.165 56.283 56.400 0.080 0.000 0.894 55 E CB 1.029 30.786 29.700 0.095 0.000 1.008 55 E HN 0.413 nan 8.360 nan 0.000 0.420 56 S N 3.123 118.871 115.700 0.080 0.000 2.887 56 S HA 0.240 4.710 4.470 -0.000 0.000 0.337 56 S C 0.928 175.543 174.600 0.024 0.000 1.209 56 S CA 1.024 59.252 58.200 0.046 0.000 1.186 56 S CB -1.335 61.891 63.200 0.043 0.000 0.925 56 S HN 1.073 nan 8.310 nan 0.000 0.522 57 G N 2.950 111.761 108.800 0.018 0.000 2.211 57 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.201 57 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.201 57 G C 0.020 174.922 174.900 0.003 0.000 0.997 57 G CA -0.173 44.933 45.100 0.011 0.000 0.652 57 G HN 0.974 nan 8.290 nan 0.000 0.500 58 V N 4.087 123.996 119.914 -0.008 0.000 2.530 58 V HA 0.417 4.537 4.120 -0.000 0.000 0.282 58 V C -0.931 175.187 176.094 0.040 0.000 1.048 58 V CA -1.124 61.157 62.300 -0.033 0.000 0.997 58 V CB 1.166 32.931 31.823 -0.097 0.000 0.987 58 V HN 0.280 nan 8.190 nan 0.000 0.477 59 P HA 0.031 nan 4.420 nan 0.000 0.267 59 P C 0.139 177.557 177.300 0.197 0.000 1.201 59 P CA -0.057 63.138 63.100 0.159 0.000 0.775 59 P CB 0.555 32.391 31.700 0.227 0.000 0.854 60 D N 1.650 122.117 120.400 0.112 0.000 2.349 60 D HA -0.082 4.558 4.640 -0.000 0.000 0.224 60 D C 1.039 177.364 176.300 0.042 0.000 1.029 60 D CA 0.157 54.202 54.000 0.075 0.000 0.879 60 D CB -0.184 40.636 40.800 0.034 0.000 0.906 60 D HN 0.512 nan 8.370 nan 0.000 0.528 61 R N -0.239 120.280 120.500 0.032 0.000 2.319 61 R HA 0.163 4.503 4.340 -0.000 0.000 0.204 61 R C -0.312 175.802 176.300 -0.310 0.000 0.954 61 R CA -0.061 55.956 56.100 -0.138 0.000 1.066 61 R CB -0.436 29.745 30.300 -0.199 0.000 0.991 61 R HN -0.023 nan 8.270 nan 0.000 0.486 62 F N 1.280 121.189 119.950 -0.069 0.000 2.482 62 F HA 0.416 4.943 4.527 -0.000 0.000 0.331 62 F C 0.074 175.811 175.800 -0.105 0.000 1.115 62 F CA -0.609 57.330 58.000 -0.102 0.000 0.955 62 F CB 2.158 41.113 39.000 -0.075 0.000 1.136 62 F HN 0.064 nan 8.300 nan 0.000 0.452 63 S N 1.569 117.276 115.700 0.010 0.000 2.533 63 S HA 0.903 5.373 4.470 -0.000 0.000 0.271 63 S C -0.920 173.627 174.600 -0.087 0.000 1.143 63 S CA -0.777 57.404 58.200 -0.031 0.000 0.891 63 S CB 1.711 64.881 63.200 -0.051 0.000 1.105 63 S HN 0.999 nan 8.310 nan 0.000 0.468 64 G N 0.624 109.408 108.800 -0.027 0.000 2.591 64 G HA2 0.763 4.723 3.960 -0.000 0.000 0.306 64 G HA3 0.763 4.723 3.960 -0.000 0.000 0.306 64 G C -0.729 174.230 174.900 0.098 0.000 1.334 64 G CA -0.355 44.758 45.100 0.021 0.000 0.981 64 G HN 1.654 nan 8.290 nan 0.000 0.491 65 S N -0.227 115.551 115.700 0.129 0.000 2.671 65 S HA 0.974 5.444 4.470 -0.000 0.000 0.277 65 S C 0.098 174.748 174.600 0.084 0.000 1.165 65 S CA 0.250 58.508 58.200 0.095 0.000 0.822 65 S CB 1.698 64.914 63.200 0.026 0.000 1.150 65 S HN 2.669 nan 8.310 nan 0.000 0.479 66 G N 0.063 108.838 108.800 -0.043 0.000 2.362 66 G HA2 0.467 4.427 3.960 -0.000 0.000 0.517 66 G HA3 0.467 4.427 3.960 -0.000 0.000 0.517 66 G C -0.472 174.173 174.900 -0.425 0.000 1.256 66 G CA 0.325 45.264 45.100 -0.269 0.000 1.027 66 G HN 2.605 nan 8.290 nan 0.000 0.491 67 S N -2.439 112.750 115.700 -0.852 0.000 2.688 67 S HA 0.762 5.232 4.470 -0.000 0.000 0.269 67 S C 1.348 175.630 174.600 -0.529 0.000 1.060 67 S CA 0.709 58.555 58.200 -0.589 0.000 0.844 67 S CB 0.985 64.074 63.200 -0.185 0.000 1.095 67 S HN 3.115 nan 8.310 nan 0.000 0.466 68 G N 1.594 110.362 108.800 -0.053 0.000 4.230 68 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.340 68 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.340 68 G C 1.026 176.033 174.900 0.179 0.000 1.315 68 G CA 2.113 47.235 45.100 0.037 0.000 1.033 68 G HN 2.256 nan 8.290 nan 0.000 0.741 69 T N -2.740 111.853 114.554 0.065 0.000 2.955 69 T HA 0.386 4.736 4.350 -0.000 0.000 0.251 69 T C 0.235 175.082 174.700 0.246 0.000 1.002 69 T CA 0.892 63.109 62.100 0.195 0.000 0.970 69 T CB 0.828 69.739 68.868 0.072 0.000 1.091 69 T HN 0.471 nan 8.240 nan 0.000 0.495 70 D N 0.902 121.244 120.400 -0.097 0.000 2.408 70 D HA 0.570 5.210 4.640 -0.000 0.000 0.243 70 D C -1.401 174.703 176.300 -0.326 0.000 1.075 70 D CA -0.281 53.693 54.000 -0.044 0.000 0.832 70 D CB 1.693 42.459 40.800 -0.057 0.000 1.162 70 D HN 0.247 nan 8.370 nan 0.000 0.515 71 F N 0.092 120.137 119.950 0.159 0.000 2.613 71 F HA 0.468 4.995 4.527 -0.000 0.000 0.314 71 F C 0.257 176.276 175.800 0.365 0.000 1.075 71 F CA -0.870 57.289 58.000 0.265 0.000 0.945 71 F CB 2.466 41.645 39.000 0.299 0.000 1.310 71 F HN 0.024 nan 8.300 nan 0.000 0.467 72 T N 0.505 115.369 114.554 0.517 0.000 3.143 72 T HA 0.531 4.881 4.350 -0.000 0.000 0.312 72 T C -1.447 173.148 174.700 -0.174 0.000 0.986 72 T CA -0.628 61.589 62.100 0.195 0.000 1.024 72 T CB 1.167 70.075 68.868 0.067 0.000 1.030 72 T HN 0.545 nan 8.240 nan 0.000 0.448 73 L N 2.876 123.611 121.223 -0.813 0.000 2.350 73 L HA 0.791 5.131 4.340 -0.000 0.000 0.275 73 L C -0.343 176.201 176.870 -0.544 0.000 1.099 73 L CA 0.655 54.831 54.840 -1.105 0.000 0.808 73 L CB 1.347 42.296 42.059 -1.849 0.000 1.149 73 L HN 0.971 nan 8.230 nan 0.000 0.442 74 T N 6.053 120.368 114.554 -0.399 0.000 3.109 74 T HA 0.498 4.848 4.350 -0.000 0.000 0.311 74 T C -0.607 173.893 174.700 -0.334 0.000 1.011 74 T CA -0.218 61.703 62.100 -0.299 0.000 1.026 74 T CB 0.689 69.434 68.868 -0.203 0.000 1.047 74 T HN 0.419 nan 8.240 nan 0.000 0.448 75 I N 3.225 123.556 120.570 -0.400 0.000 2.330 75 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 75 I C 0.970 176.880 176.117 -0.345 0.000 1.025 75 I CA -0.803 60.176 61.300 -0.535 0.000 1.197 75 I CB 1.064 38.666 38.000 -0.663 0.000 1.358 75 I HN 0.620 nan 8.210 nan 0.000 0.467 76 S N 3.926 119.456 115.700 -0.284 0.000 2.585 76 S HA 0.258 4.728 4.470 -0.000 0.000 0.273 76 S C 1.145 175.627 174.600 -0.197 0.000 1.339 76 S CA 0.110 58.194 58.200 -0.192 0.000 1.028 76 S CB 1.433 64.548 63.200 -0.142 0.000 0.906 76 S HN 1.158 nan 8.310 nan 0.000 0.528 77 S N 2.172 117.788 115.700 -0.140 0.000 1.906 77 S HA -0.344 4.126 4.470 -0.000 0.000 0.229 77 S C 0.817 175.344 174.600 -0.121 0.000 1.003 77 S CA 1.651 59.782 58.200 -0.115 0.000 1.559 77 S CB -2.217 60.923 63.200 -0.101 0.000 2.023 77 S HN 2.340 nan 8.310 nan 0.000 0.555 78 L N -1.115 120.003 121.223 -0.176 0.000 4.984 78 L HA -0.161 4.179 4.340 -0.000 0.000 0.053 78 L C 0.382 177.191 176.870 -0.102 0.000 3.554 78 L CA 3.407 58.154 54.840 -0.155 0.000 1.191 78 L CB -1.985 40.013 42.059 -0.102 0.000 3.199 78 L HN 1.763 nan 8.230 nan 0.000 1.006 79 Q N -2.898 116.868 119.800 -0.057 0.000 0.443 79 Q HA 0.038 4.378 4.340 -0.000 0.000 0.197 79 Q C 0.311 176.310 176.000 -0.002 0.000 1.103 79 Q CA 1.065 56.853 55.803 -0.025 0.000 0.211 79 Q CB -1.590 27.142 28.738 -0.011 0.000 5.617 79 Q HN 1.320 nan 8.270 nan 0.000 0.287 80 A N 0.323 123.145 122.820 0.003 0.000 1.984 80 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 80 A C 1.451 179.049 177.584 0.023 0.000 1.173 80 A CA 1.350 53.388 52.037 0.002 0.000 0.673 80 A CB -0.109 18.884 19.000 -0.012 0.000 0.830 80 A HN 0.580 nan 8.150 nan 0.000 0.453 81 E N 0.407 120.631 120.200 0.041 0.000 2.409 81 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 81 E C 0.060 176.721 176.600 0.101 0.000 1.024 81 E CA 0.863 57.299 56.400 0.059 0.000 0.861 81 E CB -0.071 29.671 29.700 0.069 0.000 0.788 81 E HN 0.487 nan 8.360 nan 0.000 0.521 82 D N 0.151 120.629 120.400 0.131 0.000 2.342 82 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 82 D C -0.321 176.115 176.300 0.226 0.000 1.101 82 D CA 0.059 54.204 54.000 0.241 0.000 0.837 82 D CB 0.494 41.450 40.800 0.259 0.000 0.938 82 D HN -0.095 nan 8.370 nan 0.000 0.508 83 V N 1.260 121.243 119.914 0.115 0.000 2.421 83 V HA 0.532 4.652 4.120 -0.000 0.000 0.271 83 V C 0.574 176.697 176.094 0.047 0.000 1.031 83 V CA 0.057 62.407 62.300 0.085 0.000 1.032 83 V CB -0.041 31.791 31.823 0.016 0.000 1.009 83 V HN 0.275 nan 8.190 nan 0.000 0.477 84 A N 4.753 127.607 122.820 0.056 0.000 2.438 84 A HA 0.760 5.080 4.320 -0.000 0.000 0.301 84 A C -1.194 176.309 177.584 -0.134 0.000 1.101 84 A CA -0.539 51.438 52.037 -0.099 0.000 0.621 84 A CB 1.044 19.894 19.000 -0.249 0.000 1.350 84 A HN 0.414 nan 8.150 nan 0.000 0.496 85 V N 0.329 120.107 119.914 -0.226 0.000 2.539 85 V HA 0.531 4.651 4.120 -0.000 0.000 0.292 85 V C -1.234 174.626 176.094 -0.390 0.000 1.045 85 V CA -0.083 62.087 62.300 -0.217 0.000 0.945 85 V CB 1.007 32.698 31.823 -0.220 0.000 0.993 85 V HN 0.661 nan 8.190 nan 0.000 0.464 86 Y N 3.411 123.656 120.300 -0.091 0.000 2.331 86 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 86 Y C -0.464 175.477 175.900 0.067 0.000 0.960 86 Y CA -0.585 57.578 58.100 0.105 0.000 1.130 86 Y CB 1.376 39.952 38.460 0.193 0.000 1.164 86 Y HN 0.526 nan 8.280 nan 0.000 0.458 87 Y N 1.780 122.348 120.300 0.447 0.000 2.419 87 Y HA 0.575 5.125 4.550 -0.000 0.000 0.328 87 Y C 0.272 176.406 175.900 0.391 0.000 1.162 87 Y CA -1.335 57.000 58.100 0.391 0.000 1.174 87 Y CB 1.271 39.917 38.460 0.309 0.000 1.228 87 Y HN 0.663 nan 8.280 nan 0.000 0.473 88 c N 1.461 120.200 118.600 0.232 0.000 2.417 88 c HA 0.706 5.276 4.570 -0.000 0.000 0.324 88 c C -0.760 173.283 174.090 -0.079 0.000 1.240 88 c CA -0.834 55.296 56.329 -0.332 0.000 1.632 88 c CB 0.881 42.628 42.510 -1.271 0.000 2.241 88 c HN 0.894 nan 8.230 nan 0.000 0.499 89 Q N 2.599 122.338 119.800 -0.102 0.000 2.330 89 Q HA 0.481 4.821 4.340 -0.000 0.000 0.269 89 Q C -0.834 175.079 176.000 -0.145 0.000 1.022 89 Q CA -0.098 55.583 55.803 -0.203 0.000 0.796 89 Q CB 1.788 30.297 28.738 -0.381 0.000 1.271 89 Q HN 0.932 nan 8.270 nan 0.000 0.450 90 Q N 2.528 122.233 119.800 -0.158 0.000 2.288 90 Q HA 0.234 4.574 4.340 -0.000 0.000 0.254 90 Q C -1.351 174.717 176.000 0.113 0.000 0.932 90 Q CA -0.132 55.641 55.803 -0.051 0.000 0.902 90 Q CB 0.413 29.087 28.738 -0.107 0.000 1.203 90 Q HN 0.596 nan 8.270 nan 0.000 0.415 91 Y N 1.296 121.612 120.300 0.026 0.000 2.562 91 Y HA 0.380 4.930 4.550 -0.000 0.000 0.363 91 Y C -0.975 175.000 175.900 0.125 0.000 0.991 91 Y CA -1.519 56.616 58.100 0.059 0.000 1.121 91 Y CB -0.398 38.103 38.460 0.069 0.000 1.159 91 Y HN 0.813 nan 8.280 nan 0.000 0.651 92 Y N 1.313 121.545 120.300 -0.113 0.000 2.594 92 Y HA 0.416 4.966 4.550 -0.000 0.000 0.283 92 Y C 0.339 176.134 175.900 -0.175 0.000 1.140 92 Y CA 0.608 58.575 58.100 -0.222 0.000 1.261 92 Y CB 0.694 39.076 38.460 -0.131 0.000 1.358 92 Y HN 0.337 nan 8.280 nan 0.000 0.513 93 S N 0.628 116.373 115.700 0.075 0.000 2.546 93 S HA 0.789 5.259 4.470 -0.000 0.000 0.274 93 S C -0.875 173.733 174.600 0.013 0.000 1.121 93 S CA -0.544 57.654 58.200 -0.004 0.000 0.887 93 S CB 1.392 64.647 63.200 0.092 0.000 1.094 93 S HN 0.536 nan 8.310 nan 0.000 0.474 94 A N 3.128 125.940 122.820 -0.014 0.000 2.371 94 A HA 0.714 5.034 4.320 -0.000 0.000 0.257 94 A C -1.822 175.764 177.584 0.003 0.000 1.089 94 A CA -1.163 50.869 52.037 -0.007 0.000 0.794 94 A CB -0.710 18.281 19.000 -0.016 0.000 1.029 94 A HN 0.804 nan 8.150 nan 0.000 0.488 95 P HA 0.357 nan 4.420 nan 0.000 0.277 95 P C -0.668 176.625 177.300 -0.011 0.000 1.240 95 P CA -0.393 62.706 63.100 -0.002 0.000 0.798 95 P CB 0.660 32.363 31.700 0.005 0.000 0.979 96 L N 1.788 122.993 121.223 -0.030 0.000 2.456 96 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 96 L C 1.029 177.824 176.870 -0.124 0.000 1.189 96 L CA 0.358 55.145 54.840 -0.087 0.000 0.846 96 L CB 0.248 42.231 42.059 -0.128 0.000 1.111 96 L HN 0.582 nan 8.230 nan 0.000 0.475 97 T N -0.863 113.574 114.554 -0.195 0.000 2.916 97 T HA 0.621 4.971 4.350 -0.000 0.000 0.298 97 T C -0.603 173.953 174.700 -0.241 0.000 1.031 97 T CA -0.729 61.297 62.100 -0.123 0.000 0.993 97 T CB 1.245 70.097 68.868 -0.026 0.000 1.045 97 T HN 0.135 nan 8.240 nan 0.000 0.454 98 F N 0.884 120.833 119.950 -0.001 0.000 2.461 98 F HA 0.769 5.296 4.527 -0.000 0.000 0.332 98 F C 1.379 177.222 175.800 0.071 0.000 1.073 98 F CA -0.473 57.544 58.000 0.028 0.000 1.017 98 F CB 0.876 39.866 39.000 -0.017 0.000 1.301 98 F HN 0.969 nan 8.300 nan 0.000 0.492 99 G N -0.555 108.450 108.800 0.342 0.000 2.522 99 G HA2 0.411 4.371 3.960 -0.000 0.000 0.304 99 G HA3 0.411 4.371 3.960 -0.000 0.000 0.304 99 G C 0.937 176.021 174.900 0.306 0.000 1.210 99 G CA -0.328 44.918 45.100 0.243 0.000 0.960 99 G HN 0.873 nan 8.290 nan 0.000 0.497 100 G N -1.104 107.818 108.800 0.203 0.000 2.442 100 G HA2 0.382 4.342 3.960 -0.000 0.000 0.219 100 G HA3 0.382 4.342 3.960 -0.000 0.000 0.219 100 G C 1.060 176.052 174.900 0.154 0.000 1.141 100 G CA 1.228 46.435 45.100 0.178 0.000 0.763 100 G HN 2.094 nan 8.290 nan 0.000 0.554 101 G N -2.898 105.944 108.800 0.070 0.000 2.555 101 G HA2 0.289 4.249 3.960 -0.000 0.000 0.686 101 G HA3 0.289 4.249 3.960 -0.000 0.000 0.686 101 G C -0.650 174.214 174.900 -0.060 0.000 1.275 101 G CA -0.244 44.724 45.100 -0.220 0.000 0.871 101 G HN 0.758 nan 8.290 nan 0.000 0.603 102 T N 1.134 115.656 114.554 -0.053 0.000 3.078 102 T HA 0.381 4.731 4.350 -0.000 0.000 0.328 102 T C 0.082 174.828 174.700 0.078 0.000 0.987 102 T CA -0.624 61.510 62.100 0.057 0.000 1.049 102 T CB 1.223 70.170 68.868 0.131 0.000 1.011 102 T HN 0.715 nan 8.240 nan 0.000 0.463 103 K N 2.988 123.416 120.400 0.047 0.000 2.416 103 K HA 0.358 4.678 4.320 -0.000 0.000 0.283 103 K C -0.762 175.906 176.600 0.114 0.000 1.037 103 K CA -0.067 56.261 56.287 0.068 0.000 0.995 103 K CB 0.423 32.956 32.500 0.054 0.000 0.938 103 K HN 0.306 nan 8.250 nan 0.000 0.475 104 V N 6.077 126.086 119.914 0.158 0.000 2.376 104 V HA 0.180 4.300 4.120 -0.000 0.000 0.287 104 V C -0.457 175.721 176.094 0.141 0.000 1.015 104 V CA -0.658 61.739 62.300 0.162 0.000 0.834 104 V CB 1.318 33.281 31.823 0.234 0.000 1.001 104 V HN 0.892 nan 8.190 nan 0.000 0.428 105 E N 5.432 125.707 120.200 0.124 0.000 2.244 105 E HA 0.648 4.998 4.350 -0.000 0.000 0.266 105 E C -0.984 175.683 176.600 0.112 0.000 0.914 105 E CA -0.996 55.484 56.400 0.134 0.000 0.794 105 E CB 2.660 32.489 29.700 0.215 0.000 1.210 105 E HN 0.483 nan 8.360 nan 0.000 0.414 106 I N 2.173 122.791 120.570 0.080 0.000 2.471 106 I HA 0.069 4.239 4.170 -0.000 0.000 0.286 106 I C 0.590 176.719 176.117 0.020 0.000 1.079 106 I CA -0.294 61.020 61.300 0.024 0.000 1.398 106 I CB 0.688 38.667 38.000 -0.034 0.000 1.403 106 I HN 0.483 nan 8.210 nan 0.000 0.530 107 K N 8.327 128.744 120.400 0.029 0.000 2.322 107 K HA 0.350 4.670 4.320 -0.000 0.000 0.283 107 K C -0.305 176.217 176.600 -0.130 0.000 1.042 107 K CA -0.359 55.957 56.287 0.048 0.000 0.958 107 K CB 0.751 33.311 32.500 0.100 0.000 0.984 107 K HN 0.725 nan 8.250 nan 0.000 0.473 108 R N 0.636 120.913 120.500 -0.372 0.000 2.947 108 R HA 0.346 4.686 4.340 -0.000 0.000 0.253 108 R C -0.874 175.338 176.300 -0.147 0.000 1.208 108 R CA -0.953 54.947 56.100 -0.333 0.000 1.012 108 R CB 0.300 30.307 30.300 -0.488 0.000 1.267 108 R HN 0.561 nan 8.270 nan 0.000 0.473 109 T N -0.765 113.747 114.554 -0.069 0.000 2.919 109 T HA 0.233 4.583 4.350 -0.000 0.000 0.302 109 T C 0.488 175.275 174.700 0.146 0.000 1.031 109 T CA -0.758 61.369 62.100 0.045 0.000 1.127 109 T CB 0.909 69.792 68.868 0.025 0.000 0.952 109 T HN 0.311 nan 8.240 nan 0.000 0.540 110 V N 3.176 123.208 119.914 0.198 0.000 2.458 110 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 110 V C 0.874 177.092 176.094 0.208 0.000 1.009 110 V CA 0.076 62.529 62.300 0.254 0.000 1.091 110 V CB -0.872 31.026 31.823 0.126 0.000 0.960 110 V HN 1.224 nan 8.190 nan 0.000 0.476 111 A N 4.898 127.894 122.820 0.293 0.000 2.380 111 A HA 0.955 5.275 4.320 -0.000 0.000 0.315 111 A C -0.043 177.743 177.584 0.336 0.000 1.101 111 A CA -0.273 51.909 52.037 0.242 0.000 0.771 111 A CB 1.674 20.795 19.000 0.201 0.000 1.287 111 A HN 1.170 nan 8.150 nan 0.000 0.436 112 A N 1.959 124.922 122.820 0.238 0.000 2.294 112 A HA 0.882 5.202 4.320 -0.000 0.000 0.330 112 A C -2.581 175.096 177.584 0.156 0.000 1.133 112 A CA -1.894 50.290 52.037 0.245 0.000 0.836 112 A CB 0.270 19.348 19.000 0.128 0.000 1.190 112 A HN 0.625 nan 8.150 nan 0.000 0.492 113 P HA 0.130 nan 4.420 nan 0.000 0.270 113 P C -0.334 176.896 177.300 -0.116 0.000 1.223 113 P CA 0.007 63.064 63.100 -0.072 0.000 0.785 113 P CB 0.629 32.133 31.700 -0.327 0.000 0.923 114 S N -0.026 115.550 115.700 -0.207 0.000 2.497 114 S HA 0.196 4.666 4.470 -0.000 0.000 0.193 114 S C 0.237 174.311 174.600 -0.877 0.000 1.360 114 S CA -0.647 57.296 58.200 -0.428 0.000 1.204 114 S CB -0.602 62.384 63.200 -0.357 0.000 1.171 114 S HN 0.194 nan 8.310 nan 0.000 0.502 115 V N 2.850 122.446 119.914 -0.529 0.000 2.681 115 V HA 0.022 4.142 4.120 -0.000 0.000 0.306 115 V C -0.060 175.721 176.094 -0.521 0.000 1.077 115 V CA 0.983 63.016 62.300 -0.446 0.000 1.224 115 V CB -0.701 30.974 31.823 -0.247 0.000 0.879 115 V HN 0.563 nan 8.190 nan 0.000 0.494 116 F N 4.274 124.194 119.950 -0.050 0.000 2.611 116 F HA 0.767 5.294 4.527 -0.000 0.000 0.324 116 F C -0.117 175.567 175.800 -0.192 0.000 1.061 116 F CA -1.036 56.874 58.000 -0.150 0.000 0.954 116 F CB 2.136 41.045 39.000 -0.152 0.000 1.301 116 F HN 0.328 nan 8.300 nan 0.000 0.482 117 I N 1.074 121.539 120.570 -0.175 0.000 2.730 117 I HA 0.598 4.768 4.170 -0.000 0.000 0.298 117 I C -1.852 173.940 176.117 -0.542 0.000 1.089 117 I CA -0.675 60.532 61.300 -0.156 0.000 1.041 117 I CB 1.722 39.722 38.000 -0.001 0.000 1.235 117 I HN 0.390 nan 8.210 nan 0.000 0.423 118 F N 7.097 127.004 119.950 -0.072 0.000 2.556 118 F HA 0.684 5.211 4.527 -0.000 0.000 0.314 118 F C -2.374 173.204 175.800 -0.370 0.000 1.106 118 F CA -1.600 56.291 58.000 -0.183 0.000 0.911 118 F CB 2.023 40.978 39.000 -0.074 0.000 1.190 118 F HN 0.238 nan 8.300 nan 0.000 0.448 119 P HA 0.318 nan 4.420 nan 0.000 0.290 119 P C -2.799 174.430 177.300 -0.118 0.000 1.283 119 P CA -2.171 60.681 63.100 -0.414 0.000 0.869 119 P CB 1.013 32.467 31.700 -0.411 0.000 1.100 120 P HA -0.008 nan 4.420 nan 0.000 0.264 120 P C 0.308 177.564 177.300 -0.073 0.000 1.193 120 P CA 0.375 63.371 63.100 -0.173 0.000 0.763 120 P CB 0.140 31.581 31.700 -0.431 0.000 0.810 121 S N 1.782 117.444 115.700 -0.063 0.000 2.579 121 S HA 0.036 4.506 4.470 -0.000 0.000 0.275 121 S C 0.886 175.481 174.600 -0.008 0.000 1.345 121 S CA -0.297 57.888 58.200 -0.026 0.000 1.031 121 S CB 0.481 63.660 63.200 -0.035 0.000 0.892 121 S HN 0.349 nan 8.310 nan 0.000 0.529 122 D N 1.256 121.664 120.400 0.014 0.000 2.144 122 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 122 D C 1.859 178.167 176.300 0.012 0.000 0.984 122 D CA 1.462 55.478 54.000 0.028 0.000 0.834 122 D CB -0.297 40.522 40.800 0.032 0.000 0.955 122 D HN 0.805 nan 8.370 nan 0.000 0.465 123 E N 0.453 120.652 120.200 -0.001 0.000 2.118 123 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 123 E C 2.035 178.627 176.600 -0.014 0.000 0.992 123 E CA 0.804 57.200 56.400 -0.007 0.000 0.804 123 E CB -0.099 29.592 29.700 -0.015 0.000 0.741 123 E HN 0.356 nan 8.360 nan 0.000 0.458 124 Q N 0.716 120.501 119.800 -0.026 0.000 2.187 124 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 124 Q C 2.164 178.145 176.000 -0.031 0.000 0.957 124 Q CA 0.584 56.363 55.803 -0.040 0.000 0.857 124 Q CB 0.134 28.830 28.738 -0.070 0.000 0.929 124 Q HN 0.269 nan 8.270 nan 0.000 0.453 125 L N 0.424 121.639 121.223 -0.014 0.000 2.156 125 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 125 L C 2.122 179.008 176.870 0.027 0.000 1.095 125 L CA 0.978 55.828 54.840 0.018 0.000 0.770 125 L CB -0.209 41.890 42.059 0.068 0.000 0.914 125 L HN 0.088 nan 8.230 nan 0.000 0.439 126 K N -0.746 119.666 120.400 0.019 0.000 2.519 126 K HA -0.077 4.243 4.320 -0.000 0.000 0.196 126 K C 1.236 177.841 176.600 0.009 0.000 1.041 126 K CA 0.594 56.891 56.287 0.017 0.000 0.954 126 K CB 0.004 32.511 32.500 0.012 0.000 0.774 126 K HN 0.026 nan 8.250 nan 0.000 0.480 127 S N -0.736 114.965 115.700 0.002 0.000 2.592 127 S HA 0.286 4.756 4.470 -0.000 0.000 0.243 127 S C 0.714 175.312 174.600 -0.004 0.000 1.160 127 S CA 0.232 58.430 58.200 -0.003 0.000 1.145 127 S CB 0.281 63.474 63.200 -0.012 0.000 0.909 127 S HN 0.506 nan 8.310 nan 0.000 0.487 128 G N 1.102 109.907 108.800 0.007 0.000 2.302 128 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.263 128 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.263 128 G C 0.377 175.281 174.900 0.006 0.000 0.995 128 G CA 0.837 45.943 45.100 0.011 0.000 0.622 128 G HN 0.802 nan 8.290 nan 0.000 0.538 129 T N -0.650 113.896 114.554 -0.015 0.000 2.916 129 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 129 T C -0.820 173.829 174.700 -0.085 0.000 1.064 129 T CA 0.684 62.761 62.100 -0.038 0.000 1.011 129 T CB 1.632 70.472 68.868 -0.047 0.000 1.152 129 T HN 1.761 nan 8.240 nan 0.000 0.510 130 A N 1.909 124.641 122.820 -0.147 0.000 2.465 130 A HA 0.700 5.020 4.320 -0.000 0.000 0.292 130 A C -0.855 176.533 177.584 -0.328 0.000 1.041 130 A CA -0.650 51.205 52.037 -0.304 0.000 0.718 130 A CB 1.520 20.192 19.000 -0.546 0.000 1.266 130 A HN 0.730 nan 8.150 nan 0.000 0.403 131 S N 0.523 116.039 115.700 -0.306 0.000 2.513 131 S HA 0.725 5.195 4.470 -0.000 0.000 0.299 131 S C -0.369 174.076 174.600 -0.258 0.000 1.087 131 S CA -0.677 57.359 58.200 -0.273 0.000 1.012 131 S CB 1.762 64.851 63.200 -0.185 0.000 1.044 131 S HN 0.917 nan 8.310 nan 0.000 0.485 132 V N 1.961 121.708 119.914 -0.279 0.000 2.483 132 V HA 0.628 4.748 4.120 -0.000 0.000 0.295 132 V C -0.273 175.861 176.094 0.066 0.000 1.035 132 V CA -0.731 61.512 62.300 -0.096 0.000 0.896 132 V CB 1.348 33.133 31.823 -0.064 0.000 0.986 132 V HN 0.671 nan 8.190 nan 0.000 0.447 133 V N 2.937 123.031 119.914 0.300 0.000 2.715 133 V HA 0.478 4.598 4.120 -0.000 0.000 0.310 133 V C -0.363 176.085 176.094 0.589 0.000 1.054 133 V CA -0.450 62.099 62.300 0.415 0.000 0.928 133 V CB 1.965 33.913 31.823 0.209 0.000 1.007 133 V HN 1.071 nan 8.190 nan 0.000 0.437 134 c N 6.842 125.740 118.600 0.498 0.000 2.534 134 c HA 0.643 5.213 4.570 -0.000 0.000 0.309 134 c C -0.667 173.547 174.090 0.207 0.000 1.072 134 c CA -0.706 55.767 56.329 0.241 0.000 1.441 134 c CB -0.316 42.088 42.510 -0.177 0.000 1.906 134 c HN 0.821 nan 8.230 nan 0.000 0.429 135 L N 6.344 127.752 121.223 0.309 0.000 2.305 135 L HA 0.720 5.059 4.340 -0.000 0.000 0.281 135 L C -1.014 175.926 176.870 0.116 0.000 1.085 135 L CA 0.196 55.207 54.840 0.284 0.000 0.813 135 L CB 1.009 43.372 42.059 0.505 0.000 1.157 135 L HN 0.552 nan 8.230 nan 0.000 0.436 136 L N 5.611 126.881 121.223 0.079 0.000 2.324 136 L HA 0.470 4.810 4.340 -0.000 0.000 0.274 136 L C 0.075 177.034 176.870 0.149 0.000 1.012 136 L CA 0.029 54.860 54.840 -0.015 0.000 0.859 136 L CB 0.636 42.613 42.059 -0.136 0.000 1.224 136 L HN 0.672 nan 8.230 nan 0.000 0.429 137 N N 1.445 120.182 118.700 0.062 0.000 2.424 137 N HA 0.199 4.939 4.740 -0.000 0.000 0.257 137 N C -0.229 175.414 175.510 0.220 0.000 1.250 137 N CA -0.393 52.751 53.050 0.156 0.000 0.946 137 N CB 0.387 38.959 38.487 0.142 0.000 1.175 137 N HN 0.539 nan 8.380 nan 0.000 0.477 138 N N 0.621 119.417 118.700 0.159 0.000 1.368 138 N HA -0.188 4.552 4.740 -0.000 0.000 0.392 138 N C -1.234 174.403 175.510 0.213 0.000 1.170 138 N CA 0.937 54.053 53.050 0.110 0.000 0.768 138 N CB -0.580 37.956 38.487 0.082 0.000 0.970 138 N HN 0.373 nan 8.380 nan 0.000 0.550 139 F N 0.544 120.546 119.950 0.086 0.000 3.090 139 F HA 0.776 5.303 4.527 -0.000 0.000 0.324 139 F C -1.448 174.483 175.800 0.217 0.000 1.189 139 F CA -1.382 56.667 58.000 0.081 0.000 0.907 139 F CB 1.288 40.220 39.000 -0.113 0.000 1.445 139 F HN 0.287 nan 8.300 nan 0.000 0.500 140 Y N 0.865 121.368 120.300 0.338 0.000 2.554 140 Y HA 0.459 5.009 4.550 -0.000 0.000 0.338 140 Y C -3.204 172.917 175.900 0.368 0.000 1.247 140 Y CA -1.463 56.732 58.100 0.160 0.000 1.255 140 Y CB 1.551 40.063 38.460 0.087 0.000 1.346 140 Y HN 0.590 nan 8.280 nan 0.000 0.481 141 P HA 0.191 nan 4.420 nan 0.000 0.286 141 P C 0.239 177.240 177.300 -0.499 0.000 1.293 141 P CA -0.064 62.377 63.100 -1.099 0.000 0.770 141 P CB 1.138 32.341 31.700 -0.829 0.000 1.206 142 R N 0.405 120.413 120.500 -0.821 0.000 2.109 142 R HA -0.159 4.181 4.340 -0.000 0.000 0.227 142 R C 0.037 176.309 176.300 -0.047 0.000 1.132 142 R CA 1.440 57.214 56.100 -0.544 0.000 0.907 142 R CB -1.140 28.875 30.300 -0.476 0.000 0.825 142 R HN 0.446 nan 8.270 nan 0.000 0.432 143 E N 0.549 120.699 120.200 -0.083 0.000 3.311 143 E HA -0.002 4.348 4.350 -0.000 0.000 0.264 143 E C -0.873 175.739 176.600 0.019 0.000 0.875 143 E CA 1.118 57.508 56.400 -0.017 0.000 0.969 143 E CB 0.308 29.988 29.700 -0.033 0.000 0.910 143 E HN 0.491 nan 8.360 nan 0.000 0.548 144 A N 3.028 125.837 122.820 -0.018 0.000 2.566 144 A HA 0.580 4.900 4.320 -0.000 0.000 0.297 144 A C -1.166 176.377 177.584 -0.069 0.000 1.059 144 A CA -0.983 51.003 52.037 -0.084 0.000 0.691 144 A CB 1.484 20.302 19.000 -0.303 0.000 1.282 144 A HN 0.300 nan 8.150 nan 0.000 0.401 145 K N 0.830 121.186 120.400 -0.074 0.000 2.213 145 K HA 0.674 4.994 4.320 -0.000 0.000 0.270 145 K C -1.484 175.059 176.600 -0.095 0.000 1.002 145 K CA -0.195 56.056 56.287 -0.061 0.000 0.868 145 K CB 1.414 33.886 32.500 -0.047 0.000 1.093 145 K HN 0.538 nan 8.250 nan 0.000 0.454 146 V N 5.675 125.542 119.914 -0.079 0.000 2.462 146 V HA 0.327 4.447 4.120 -0.000 0.000 0.288 146 V C -1.072 174.959 176.094 -0.106 0.000 1.020 146 V CA -0.725 61.494 62.300 -0.136 0.000 0.857 146 V CB 1.348 33.093 31.823 -0.130 0.000 1.013 146 V HN 0.774 nan 8.190 nan 0.000 0.431 147 Q N 3.183 122.898 119.800 -0.141 0.000 2.365 147 Q HA 0.550 4.890 4.340 -0.000 0.000 0.269 147 Q C -1.455 174.485 176.000 -0.100 0.000 1.061 147 Q CA -0.592 55.190 55.803 -0.035 0.000 0.816 147 Q CB 2.744 31.486 28.738 0.006 0.000 1.325 147 Q HN 0.657 nan 8.270 nan 0.000 0.446 148 W N 1.391 122.714 121.300 0.037 0.000 2.448 148 W HA 0.459 5.119 4.660 -0.000 0.000 0.339 148 W C -0.084 176.462 176.519 0.045 0.000 1.124 148 W CA -0.470 56.911 57.345 0.059 0.000 1.262 148 W CB 1.060 30.565 29.460 0.076 0.000 1.251 148 W HN 0.238 nan 8.180 nan 0.000 0.597 149 K N 1.963 122.543 120.400 0.301 0.000 2.640 149 K HA 0.367 4.687 4.320 -0.000 0.000 0.245 149 K C -1.420 175.260 176.600 0.134 0.000 0.962 149 K CA -0.725 55.655 56.287 0.154 0.000 0.896 149 K CB 1.790 34.332 32.500 0.069 0.000 1.147 149 K HN 0.151 nan 8.250 nan 0.000 0.445 150 V N 3.834 123.784 119.914 0.060 0.000 2.322 150 V HA 0.046 4.166 4.120 -0.000 0.000 0.258 150 V C -0.142 175.778 176.094 -0.291 0.000 1.074 150 V CA -0.216 62.009 62.300 -0.125 0.000 0.909 150 V CB 0.291 32.032 31.823 -0.136 0.000 1.090 150 V HN 0.833 nan 8.190 nan 0.000 0.486 151 D N 4.500 124.734 120.400 -0.277 0.000 2.746 151 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 151 D C 0.995 177.232 176.300 -0.105 0.000 1.129 151 D CA 1.045 54.935 54.000 -0.183 0.000 0.691 151 D CB -1.130 39.586 40.800 -0.140 0.000 1.077 151 D HN 0.777 nan 8.370 nan 0.000 0.432 152 N N -2.817 115.839 118.700 -0.074 0.000 2.929 152 N HA -0.245 4.495 4.740 -0.000 0.000 0.234 152 N C 0.271 175.765 175.510 -0.027 0.000 0.908 152 N CA 1.432 54.460 53.050 -0.036 0.000 0.993 152 N CB -1.283 37.185 38.487 -0.032 0.000 1.075 152 N HN 0.640 nan 8.380 nan 0.000 0.603 153 A N 0.965 123.754 122.820 -0.051 0.000 2.476 153 A HA 0.328 4.648 4.320 -0.000 0.000 0.275 153 A C 0.549 178.134 177.584 0.000 0.000 1.133 153 A CA -0.153 51.861 52.037 -0.038 0.000 0.797 153 A CB 0.068 19.017 19.000 -0.084 0.000 1.081 153 A HN 0.295 nan 8.150 nan 0.000 0.510 154 L N 3.290 124.525 121.223 0.019 0.000 2.462 154 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 154 L C 0.346 177.252 176.870 0.060 0.000 1.166 154 L CA 0.629 55.498 54.840 0.048 0.000 0.880 154 L CB 0.229 42.310 42.059 0.037 0.000 1.142 154 L HN 0.710 nan 8.230 nan 0.000 0.473 155 Q N 3.100 122.963 119.800 0.105 0.000 2.249 155 Q HA 0.682 5.022 4.340 -0.000 0.000 0.226 155 Q C -0.472 175.583 176.000 0.092 0.000 0.983 155 Q CA -0.217 55.643 55.803 0.095 0.000 0.930 155 Q CB 1.515 30.329 28.738 0.126 0.000 1.193 155 Q HN 0.786 nan 8.270 nan 0.000 0.508 156 S N -2.976 112.763 115.700 0.065 0.000 2.583 156 S HA 0.484 4.954 4.470 -0.000 0.000 0.294 156 S C 0.148 174.770 174.600 0.037 0.000 1.121 156 S CA -0.180 58.056 58.200 0.060 0.000 0.910 156 S CB 0.854 64.084 63.200 0.049 0.000 1.102 156 S HN 1.095 nan 8.310 nan 0.000 0.451 157 G N 2.624 111.447 108.800 0.037 0.000 2.160 157 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 157 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 157 G C 0.183 175.084 174.900 0.002 0.000 1.008 157 G CA 0.616 45.729 45.100 0.021 0.000 0.724 157 G HN 1.752 nan 8.290 nan 0.000 0.514 158 N N -0.840 117.851 118.700 -0.015 0.000 2.184 158 N HA 0.263 5.003 4.740 -0.000 0.000 0.234 158 N C 0.410 175.853 175.510 -0.113 0.000 1.282 158 N CA 0.759 53.775 53.050 -0.057 0.000 0.877 158 N CB 0.100 38.549 38.487 -0.063 0.000 1.184 158 N HN 0.890 nan 8.380 nan 0.000 0.510 159 S N -0.005 115.655 115.700 -0.066 0.000 2.709 159 S HA 0.799 5.269 4.470 -0.000 0.000 0.302 159 S C -1.069 173.554 174.600 0.040 0.000 1.127 159 S CA -0.629 57.533 58.200 -0.064 0.000 0.905 159 S CB 2.213 65.407 63.200 -0.010 0.000 1.151 159 S HN 0.367 nan 8.310 nan 0.000 0.510 160 Q N -0.631 119.225 119.800 0.092 0.000 2.686 160 Q HA 0.416 4.756 4.340 -0.000 0.000 0.266 160 Q C -2.020 174.054 176.000 0.123 0.000 0.965 160 Q CA -0.917 54.943 55.803 0.095 0.000 0.894 160 Q CB 0.950 29.718 28.738 0.050 0.000 1.583 160 Q HN 0.848 nan 8.270 nan 0.000 0.405 161 E N 0.823 121.091 120.200 0.113 0.000 2.244 161 E HA 0.725 5.075 4.350 -0.000 0.000 0.266 161 E C -1.174 175.481 176.600 0.092 0.000 0.914 161 E CA -1.065 55.406 56.400 0.117 0.000 0.794 161 E CB 2.327 32.097 29.700 0.116 0.000 1.210 161 E HN 0.407 nan 8.360 nan 0.000 0.414 162 S N 1.474 117.230 115.700 0.093 0.000 2.647 162 S HA 0.396 4.866 4.470 -0.000 0.000 0.300 162 S C -1.146 173.510 174.600 0.094 0.000 1.129 162 S CA -0.627 57.620 58.200 0.078 0.000 1.029 162 S CB 1.233 64.468 63.200 0.059 0.000 1.007 162 S HN 0.403 nan 8.310 nan 0.000 0.484 163 V N 4.705 124.679 119.914 0.099 0.000 2.513 163 V HA 0.524 4.644 4.120 -0.000 0.000 0.299 163 V C 1.079 177.224 176.094 0.086 0.000 1.035 163 V CA -0.616 61.760 62.300 0.127 0.000 0.889 163 V CB 1.775 33.704 31.823 0.176 0.000 0.988 163 V HN 1.037 nan 8.190 nan 0.000 0.440 164 T N 1.776 116.365 114.554 0.059 0.000 2.715 164 T HA 0.316 4.666 4.350 -0.000 0.000 0.320 164 T C -0.135 174.510 174.700 -0.091 0.000 1.046 164 T CA -0.504 61.584 62.100 -0.019 0.000 0.983 164 T CB 0.628 69.465 68.868 -0.052 0.000 1.183 164 T HN 0.574 nan 8.240 nan 0.000 0.522 165 E N 0.461 120.560 120.200 -0.168 0.000 2.195 165 E HA 0.192 4.542 4.350 -0.000 0.000 0.271 165 E C -0.364 175.968 176.600 -0.445 0.000 0.923 165 E CA -0.673 55.565 56.400 -0.270 0.000 0.790 165 E CB 1.535 31.148 29.700 -0.146 0.000 1.155 165 E HN 0.759 nan 8.360 nan 0.000 0.402 166 Q N 2.447 121.789 119.800 -0.763 0.000 3.163 166 Q HA -0.179 4.161 4.340 -0.000 0.000 0.351 166 Q C -0.214 175.592 176.000 -0.322 0.000 1.102 166 Q CA 0.265 55.634 55.803 -0.722 0.000 1.201 166 Q CB 0.057 28.504 28.738 -0.484 0.000 0.958 166 Q HN 0.281 nan 8.270 nan 0.000 0.419 167 D N 2.062 122.307 120.400 -0.258 0.000 2.662 167 D HA -0.107 4.533 4.640 -0.000 0.000 0.233 167 D C 0.690 176.928 176.300 -0.105 0.000 1.129 167 D CA 0.773 54.689 54.000 -0.141 0.000 0.851 167 D CB 0.756 41.495 40.800 -0.101 0.000 1.152 167 D HN 0.641 nan 8.370 nan 0.000 0.507 168 S N 3.202 118.858 115.700 -0.075 0.000 2.547 168 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 168 S C 1.344 175.922 174.600 -0.037 0.000 0.980 168 S CA 0.508 58.679 58.200 -0.049 0.000 0.941 168 S CB 0.283 63.464 63.200 -0.030 0.000 0.763 168 S HN 0.440 nan 8.310 nan 0.000 0.532 169 K N 1.728 122.104 120.400 -0.040 0.000 2.079 169 K HA 0.018 4.338 4.320 -0.000 0.000 0.214 169 K C 1.372 177.950 176.600 -0.036 0.000 1.024 169 K CA 1.180 57.450 56.287 -0.030 0.000 0.948 169 K CB -0.343 32.144 32.500 -0.022 0.000 0.830 169 K HN 0.466 nan 8.250 nan 0.000 0.452 170 D N 0.021 120.398 120.400 -0.037 0.000 2.340 170 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 170 D C -0.259 176.001 176.300 -0.066 0.000 1.039 170 D CA 0.138 54.114 54.000 -0.040 0.000 0.866 170 D CB 0.243 41.031 40.800 -0.020 0.000 0.913 170 D HN 0.019 nan 8.370 nan 0.000 0.523 171 S N -0.762 114.891 115.700 -0.078 0.000 3.641 171 S HA -0.161 4.309 4.470 -0.000 0.000 0.346 171 S C 0.314 174.876 174.600 -0.064 0.000 1.074 171 S CA 0.961 59.102 58.200 -0.099 0.000 1.026 171 S CB -2.361 60.761 63.200 -0.130 0.000 0.908 171 S HN 0.842 nan 8.310 nan 0.000 0.479 172 T N -1.282 113.242 114.554 -0.049 0.000 2.940 172 T HA 0.785 5.135 4.350 -0.000 0.000 0.288 172 T C -0.346 174.300 174.700 -0.089 0.000 1.033 172 T CA -0.724 61.392 62.100 0.026 0.000 1.033 172 T CB 1.216 70.083 68.868 -0.002 0.000 1.079 172 T HN 0.101 nan 8.240 nan 0.000 0.496 173 Y N 0.059 120.057 120.300 -0.504 0.000 2.519 173 Y HA 0.722 5.272 4.550 -0.000 0.000 0.324 173 Y C 0.711 176.198 175.900 -0.689 0.000 1.214 173 Y CA -1.276 56.455 58.100 -0.614 0.000 1.260 173 Y CB 1.864 39.859 38.460 -0.775 0.000 1.311 173 Y HN 0.803 nan 8.280 nan 0.000 0.505 174 S N 1.051 116.685 115.700 -0.111 0.000 2.536 174 S HA 0.600 5.070 4.470 -0.000 0.000 0.271 174 S C -1.676 173.083 174.600 0.266 0.000 1.134 174 S CA -0.709 57.584 58.200 0.155 0.000 0.897 174 S CB 1.709 64.968 63.200 0.098 0.000 1.094 174 S HN 0.548 nan 8.310 nan 0.000 0.473 175 L N 2.119 123.549 121.223 0.344 0.000 2.354 175 L HA 0.843 5.183 4.340 -0.000 0.000 0.269 175 L C -0.659 176.310 176.870 0.165 0.000 1.005 175 L CA -0.215 54.766 54.840 0.234 0.000 0.819 175 L CB 2.002 44.186 42.059 0.209 0.000 1.311 175 L HN 0.678 nan 8.230 nan 0.000 0.423 176 S N 2.550 118.334 115.700 0.141 0.000 2.774 176 S HA 0.443 4.913 4.470 -0.000 0.000 0.297 176 S C -0.964 173.733 174.600 0.161 0.000 1.143 176 S CA -0.428 57.858 58.200 0.143 0.000 1.090 176 S CB 1.311 64.576 63.200 0.110 0.000 1.019 176 S HN 0.627 nan 8.310 nan 0.000 0.482 177 S N 3.529 119.360 115.700 0.218 0.000 2.489 177 S HA 0.727 5.197 4.470 -0.000 0.000 0.291 177 S C -0.330 174.548 174.600 0.464 0.000 1.151 177 S CA -0.203 58.193 58.200 0.327 0.000 1.082 177 S CB 0.976 64.393 63.200 0.362 0.000 1.019 177 S HN 0.785 nan 8.310 nan 0.000 0.492 178 T N 4.427 119.154 114.554 0.287 0.000 2.885 178 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 178 T C -1.308 173.258 174.700 -0.224 0.000 1.019 178 T CA -0.474 61.676 62.100 0.083 0.000 1.010 178 T CB 1.327 70.202 68.868 0.011 0.000 1.022 178 T HN 0.505 nan 8.240 nan 0.000 0.466 179 L N 2.882 123.760 121.223 -0.576 0.000 2.406 179 L HA 0.596 4.936 4.340 -0.000 0.000 0.270 179 L C -0.707 175.878 176.870 -0.475 0.000 0.982 179 L CA -0.043 54.310 54.840 -0.811 0.000 0.843 179 L CB 1.536 42.583 42.059 -1.688 0.000 1.225 179 L HN 0.628 nan 8.230 nan 0.000 0.412 180 T N 6.347 120.719 114.554 -0.303 0.000 2.771 180 T HA 0.748 5.098 4.350 -0.000 0.000 0.281 180 T C -0.461 174.151 174.700 -0.147 0.000 0.982 180 T CA -0.323 61.654 62.100 -0.204 0.000 0.978 180 T CB 0.911 69.697 68.868 -0.138 0.000 0.930 180 T HN 0.466 nan 8.240 nan 0.000 0.447 181 L N 2.048 123.198 121.223 -0.121 0.000 2.409 181 L HA 0.558 4.898 4.340 -0.000 0.000 0.262 181 L C 0.501 177.371 176.870 0.000 0.000 0.992 181 L CA -1.260 53.562 54.840 -0.030 0.000 0.817 181 L CB 2.286 44.367 42.059 0.038 0.000 1.350 181 L HN 0.701 nan 8.230 nan 0.000 0.411 182 S N -0.009 115.714 115.700 0.038 0.000 2.568 182 S HA 0.062 4.532 4.470 -0.000 0.000 0.282 182 S C 0.910 175.568 174.600 0.097 0.000 1.338 182 S CA -0.425 57.803 58.200 0.046 0.000 1.045 182 S CB 1.202 64.429 63.200 0.044 0.000 0.873 182 S HN 0.807 nan 8.310 nan 0.000 0.516 183 K N 1.637 122.089 120.400 0.087 0.000 2.127 183 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 183 K C 2.113 178.810 176.600 0.161 0.000 1.047 183 K CA 1.505 57.880 56.287 0.147 0.000 0.927 183 K CB -0.825 31.735 32.500 0.100 0.000 0.716 183 K HN 0.796 nan 8.250 nan 0.000 0.450 184 A N 1.815 124.695 122.820 0.101 0.000 1.835 184 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 184 A C 1.724 179.359 177.584 0.084 0.000 1.199 184 A CA 2.070 54.148 52.037 0.070 0.000 0.615 184 A CB -0.789 18.238 19.000 0.045 0.000 0.838 184 A HN 0.408 nan 8.150 nan 0.000 0.444 185 D N -1.692 118.780 120.400 0.120 0.000 2.182 185 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 185 D C 1.590 178.060 176.300 0.283 0.000 0.986 185 D CA 1.606 55.711 54.000 0.174 0.000 0.847 185 D CB -0.432 40.484 40.800 0.194 0.000 0.942 185 D HN 0.637 nan 8.370 nan 0.000 0.467 186 Y N 1.474 121.870 120.300 0.160 0.000 2.439 186 Y HA -0.037 4.513 4.550 -0.000 0.000 0.292 186 Y C 1.637 177.671 175.900 0.224 0.000 1.130 186 Y CA 1.066 59.307 58.100 0.236 0.000 1.254 186 Y CB 0.154 38.682 38.460 0.114 0.000 1.000 186 Y HN -0.037 nan 8.280 nan 0.000 0.554 187 E N -0.408 119.764 120.200 -0.046 0.000 2.340 187 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 187 E C 1.525 178.024 176.600 -0.169 0.000 0.996 187 E CA 0.143 56.449 56.400 -0.157 0.000 0.869 187 E CB 0.101 29.765 29.700 -0.060 0.000 0.835 187 E HN 0.389 nan 8.360 nan 0.000 0.493 188 K N 0.435 120.721 120.400 -0.191 0.000 2.555 188 K HA 0.002 4.322 4.320 -0.000 0.000 0.193 188 K C 0.199 176.376 176.600 -0.705 0.000 1.032 188 K CA 0.617 56.656 56.287 -0.414 0.000 1.004 188 K CB 0.127 32.345 32.500 -0.469 0.000 0.804 188 K HN 0.149 nan 8.250 nan 0.000 0.496 189 H N -1.700 117.285 119.070 -0.143 0.000 2.985 189 H HA 0.207 4.763 4.556 -0.000 0.000 0.360 189 H C 0.166 175.273 175.328 -0.367 0.000 1.221 189 H CA -0.651 55.246 56.048 -0.252 0.000 1.121 189 H CB 2.115 31.693 29.762 -0.307 0.000 1.854 189 H HN -0.257 nan 8.280 nan 0.000 0.551 190 K N 0.161 120.392 120.400 -0.281 0.000 2.378 190 K HA 0.227 4.547 4.320 -0.000 0.000 0.222 190 K C -0.149 176.183 176.600 -0.446 0.000 1.178 190 K CA 0.264 56.375 56.287 -0.292 0.000 0.827 190 K CB 0.457 32.854 32.500 -0.172 0.000 1.412 190 K HN 0.230 nan 8.250 nan 0.000 0.443 191 V N 3.183 122.849 119.914 -0.412 0.000 2.389 191 V HA 0.200 4.320 4.120 -0.000 0.000 0.264 191 V C -0.977 174.811 176.094 -0.509 0.000 1.049 191 V CA -0.353 61.725 62.300 -0.370 0.000 0.932 191 V CB -0.008 31.699 31.823 -0.194 0.000 1.011 191 V HN 0.164 nan 8.190 nan 0.000 0.475 192 Y N 3.378 123.453 120.300 -0.375 0.000 2.328 192 Y HA 0.691 5.241 4.550 -0.000 0.000 0.337 192 Y C 0.491 176.382 175.900 -0.015 0.000 1.008 192 Y CA -0.346 57.623 58.100 -0.218 0.000 1.129 192 Y CB 1.597 39.834 38.460 -0.371 0.000 1.185 192 Y HN 0.690 nan 8.280 nan 0.000 0.476 193 A N 1.930 124.897 122.820 0.245 0.000 2.384 193 A HA 0.757 5.077 4.320 -0.000 0.000 0.312 193 A C -1.278 176.388 177.584 0.137 0.000 1.113 193 A CA -0.711 51.424 52.037 0.164 0.000 0.779 193 A CB 1.231 20.269 19.000 0.064 0.000 1.307 193 A HN 0.885 nan 8.150 nan 0.000 0.436 194 c N 1.505 120.079 118.600 -0.043 0.000 2.571 194 c HA 0.661 5.231 4.570 -0.000 0.000 0.343 194 c C -0.587 173.351 174.090 -0.253 0.000 1.082 194 c CA -0.363 55.764 56.329 -0.337 0.000 1.339 194 c CB -0.405 41.757 42.510 -0.580 0.000 1.893 194 c HN 0.944 nan 8.230 nan 0.000 0.445 195 E N 4.457 124.525 120.200 -0.220 0.000 2.081 195 E HA 0.548 4.898 4.350 -0.000 0.000 0.281 195 E C -0.812 175.687 176.600 -0.169 0.000 0.986 195 E CA -0.295 56.015 56.400 -0.149 0.000 0.796 195 E CB 1.191 30.837 29.700 -0.091 0.000 1.085 195 E HN 0.692 nan 8.360 nan 0.000 0.398 196 V N 4.200 124.016 119.914 -0.163 0.000 2.439 196 V HA 0.266 4.386 4.120 -0.000 0.000 0.282 196 V C 0.058 176.081 176.094 -0.118 0.000 1.039 196 V CA -0.440 61.760 62.300 -0.166 0.000 0.913 196 V CB 1.729 33.435 31.823 -0.196 0.000 0.983 196 V HN 0.713 nan 8.190 nan 0.000 0.460 197 T N 4.549 119.042 114.554 -0.102 0.000 3.155 197 T HA 0.298 4.648 4.350 -0.000 0.000 0.384 197 T C -0.400 174.277 174.700 -0.038 0.000 1.351 197 T CA -0.217 61.842 62.100 -0.068 0.000 1.198 197 T CB -0.434 68.398 68.868 -0.060 0.000 1.106 197 T HN 0.771 nan 8.240 nan 0.000 0.564 198 H N 2.174 121.140 119.070 -0.173 0.000 2.479 198 H HA 0.196 4.752 4.556 -0.000 0.000 0.335 198 H C 1.011 176.265 175.328 -0.124 0.000 1.142 198 H CA -0.779 55.156 56.048 -0.188 0.000 1.234 198 H CB 1.396 30.993 29.762 -0.276 0.000 1.503 198 H HN 0.557 nan 8.280 nan 0.000 0.510 199 Q N 2.536 122.006 119.800 -0.550 0.000 2.431 199 Q HA 0.098 4.438 4.340 -0.000 0.000 0.210 199 Q C 0.844 176.521 176.000 -0.538 0.000 0.958 199 Q CA 0.665 56.208 55.803 -0.434 0.000 0.957 199 Q CB 0.325 28.892 28.738 -0.285 0.000 1.007 199 Q HN 0.712 nan 8.270 nan 0.000 0.511 200 G N 0.248 108.535 108.800 -0.854 0.000 3.159 200 G HA2 0.264 4.224 3.960 -0.000 0.000 0.232 200 G HA3 0.264 4.224 3.960 -0.000 0.000 0.232 200 G C 0.100 174.916 174.900 -0.140 0.000 1.116 200 G CA -0.338 44.525 45.100 -0.395 0.000 0.767 200 G HN 0.177 nan 8.290 nan 0.000 0.547 201 L N -0.618 120.524 121.223 -0.135 0.000 2.358 201 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 201 L C 1.735 178.565 176.870 -0.067 0.000 1.032 201 L CA -0.935 53.868 54.840 -0.061 0.000 0.805 201 L CB 1.827 43.860 42.059 -0.043 0.000 1.253 201 L HN -0.015 nan 8.230 nan 0.000 0.452 202 R N 0.125 120.597 120.500 -0.046 0.000 2.193 202 R HA 0.019 4.359 4.340 -0.000 0.000 0.213 202 R C -0.392 175.883 176.300 -0.043 0.000 1.055 202 R CA 0.848 56.924 56.100 -0.041 0.000 0.995 202 R CB 0.303 30.585 30.300 -0.029 0.000 0.893 202 R HN 0.796 nan 8.270 nan 0.000 0.459 203 S N -1.849 113.824 115.700 -0.045 0.000 2.683 203 S HA 0.232 4.702 4.470 -0.000 0.000 0.278 203 S C -3.016 171.555 174.600 -0.048 0.000 1.059 203 S CA -1.532 56.641 58.200 -0.044 0.000 0.847 203 S CB 1.056 64.235 63.200 -0.035 0.000 1.078 203 S HN -0.125 nan 8.310 nan 0.000 0.456 204 P HA 0.144 nan 4.420 nan 0.000 0.253 204 P C -0.450 176.816 177.300 -0.057 0.000 1.159 204 P CA 0.154 63.220 63.100 -0.056 0.000 0.779 204 P CB -0.062 31.608 31.700 -0.051 0.000 0.745 205 V N 4.581 124.454 119.914 -0.068 0.000 2.834 205 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 205 V C 0.751 176.800 176.094 -0.075 0.000 1.066 205 V CA 0.381 62.641 62.300 -0.067 0.000 1.052 205 V CB 1.475 33.252 31.823 -0.077 0.000 1.021 205 V HN 0.513 nan 8.190 nan 0.000 0.480 206 T N 3.938 118.458 114.554 -0.058 0.000 2.903 206 T HA 0.579 4.929 4.350 -0.000 0.000 0.299 206 T C -0.923 173.760 174.700 -0.029 0.000 1.093 206 T CA -0.926 61.143 62.100 -0.051 0.000 1.002 206 T CB 1.885 70.735 68.868 -0.031 0.000 1.127 206 T HN 0.453 nan 8.240 nan 0.000 0.488 207 K N 1.402 121.795 120.400 -0.012 0.000 2.501 207 K HA 0.761 5.081 4.320 -0.000 0.000 0.252 207 K C -1.226 175.442 176.600 0.114 0.000 0.934 207 K CA -0.648 55.660 56.287 0.036 0.000 0.797 207 K CB 2.497 35.007 32.500 0.017 0.000 1.270 207 K HN 0.722 nan 8.250 nan 0.000 0.431 208 S N 1.543 117.341 115.700 0.165 0.000 2.618 208 S HA 0.790 5.260 4.470 -0.000 0.000 0.277 208 S C -1.087 173.740 174.600 0.378 0.000 1.138 208 S CA -0.789 57.565 58.200 0.256 0.000 0.844 208 S CB 1.283 64.552 63.200 0.114 0.000 1.127 208 S HN 0.525 nan 8.310 nan 0.000 0.474 209 F N -0.836 119.199 119.950 0.142 0.000 2.950 209 F HA 0.751 5.278 4.527 -0.000 0.000 0.327 209 F C -0.948 174.944 175.800 0.154 0.000 1.197 209 F CA -0.984 57.098 58.000 0.137 0.000 0.954 209 F CB 0.586 39.679 39.000 0.156 0.000 1.442 209 F HN 0.470 nan 8.300 nan 0.000 0.509 210 N N -0.310 118.470 118.700 0.133 0.000 2.902 210 N HA 0.727 5.467 4.740 -0.000 0.000 0.268 210 N C -1.521 174.041 175.510 0.088 0.000 1.450 210 N CA -0.759 52.284 53.050 -0.013 0.000 0.819 210 N CB 2.464 40.960 38.487 0.015 0.000 1.540 210 N HN 0.819 nan 8.380 nan 0.000 0.545 211 R N 0.000 120.495 120.500 -0.008 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 211 R CB 0.000 30.356 30.300 0.094 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535