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 3eo0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETVLTQSPGT LSLSPGERAT LSCRASQSLG SSYLAWYQQK PGQAPRLLIY DATA SEQUENCE GASSRAPGIP DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYADSPITFG DATA SEQUENCE QGTRLEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGEC 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 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 T N 1.430 115.974 114.554 -0.017 0.000 2.814 2 T HA 0.328 4.679 4.350 0.003 0.000 0.297 2 T C -0.211 174.485 174.700 -0.007 0.000 0.956 2 T CA -0.345 61.746 62.100 -0.014 0.000 1.123 2 T CB 0.740 69.589 68.868 -0.032 0.000 0.902 2 T HN 0.300 nan 8.240 nan 0.000 0.528 3 V N 5.684 125.603 119.914 0.008 0.000 2.427 3 V HA 0.415 4.536 4.120 0.003 0.000 0.286 3 V C 0.042 176.151 176.094 0.026 0.000 1.034 3 V CA -0.747 61.566 62.300 0.021 0.000 0.893 3 V CB 1.228 33.069 31.823 0.029 0.000 0.982 3 V HN 0.695 nan 8.190 nan 0.000 0.452 4 L N 4.294 125.536 121.223 0.031 0.000 2.296 4 L HA 0.583 4.925 4.340 0.003 0.000 0.286 4 L C -0.027 176.883 176.870 0.067 0.000 1.023 4 L CA -0.201 54.660 54.840 0.035 0.000 0.812 4 L CB 1.945 44.004 42.059 0.000 0.000 1.223 4 L HN 0.563 nan 8.230 nan 0.000 0.421 5 T N 2.581 117.181 114.554 0.076 0.000 2.791 5 T HA 0.357 4.709 4.350 0.003 0.000 0.288 5 T C -0.358 174.409 174.700 0.111 0.000 0.999 5 T CA -0.558 61.595 62.100 0.089 0.000 0.952 5 T CB 1.405 70.318 68.868 0.075 0.000 0.938 5 T HN 0.481 nan 8.240 nan 0.000 0.444 6 Q N 1.777 121.652 119.800 0.126 0.000 2.222 6 Q HA 0.704 5.046 4.340 0.003 0.000 0.252 6 Q C -0.229 175.853 176.000 0.136 0.000 0.926 6 Q CA -0.777 55.123 55.803 0.162 0.000 0.899 6 Q CB 1.541 30.395 28.738 0.193 0.000 1.250 6 Q HN 0.781 nan 8.270 nan 0.000 0.441 7 S N 0.655 116.443 115.700 0.146 0.000 2.541 7 S HA 0.676 5.148 4.470 0.003 0.000 0.271 7 S C -2.852 171.807 174.600 0.099 0.000 1.133 7 S CA -1.468 56.795 58.200 0.106 0.000 0.876 7 S CB 2.055 65.306 63.200 0.085 0.000 1.105 7 S HN 0.326 nan 8.310 nan 0.000 0.470 8 P HA 0.291 nan 4.420 nan 0.000 0.276 8 P C 1.110 178.453 177.300 0.071 0.000 1.261 8 P CA -0.216 62.921 63.100 0.063 0.000 0.800 8 P CB 0.303 32.033 31.700 0.050 0.000 1.066 9 G N 0.338 109.175 108.800 0.061 0.000 2.418 9 G HA2 -0.074 3.888 3.960 0.003 0.000 0.217 9 G HA3 -0.074 3.888 3.960 0.003 0.000 0.217 9 G C 0.121 175.059 174.900 0.062 0.000 1.158 9 G CA 0.893 46.028 45.100 0.059 0.000 0.771 9 G HN 0.563 nan 8.290 nan 0.000 0.545 10 T N 0.053 114.644 114.554 0.061 0.000 2.879 10 T HA 0.484 4.836 4.350 0.003 0.000 0.290 10 T C -1.554 173.200 174.700 0.089 0.000 0.993 10 T CA -0.472 61.676 62.100 0.080 0.000 0.975 10 T CB 2.409 71.315 68.868 0.063 0.000 0.981 10 T HN 0.070 nan 8.240 nan 0.000 0.439 11 L N 3.289 124.579 121.223 0.111 0.000 2.296 11 L HA 0.700 5.042 4.340 0.003 0.000 0.286 11 L C -0.535 176.436 176.870 0.169 0.000 1.023 11 L CA -0.072 54.830 54.840 0.104 0.000 0.812 11 L CB 1.489 43.581 42.059 0.054 0.000 1.223 11 L HN 0.574 nan 8.230 nan 0.000 0.421 12 S N 6.435 122.239 115.700 0.173 0.000 2.594 12 S HA 0.783 5.254 4.470 0.003 0.000 0.322 12 S C -0.512 174.209 174.600 0.201 0.000 1.085 12 S CA -0.468 57.873 58.200 0.236 0.000 1.116 12 S CB 0.570 63.929 63.200 0.265 0.000 0.979 12 S HN 0.536 nan 8.310 nan 0.000 0.465 13 L N 1.146 122.530 121.223 0.268 0.000 2.322 13 L HA 0.637 4.979 4.340 0.003 0.000 0.252 13 L C -0.206 176.812 176.870 0.247 0.000 1.055 13 L CA -0.806 54.172 54.840 0.229 0.000 0.849 13 L CB 2.208 44.382 42.059 0.191 0.000 1.446 13 L HN 0.415 nan 8.230 nan 0.000 0.416 14 S N 0.035 115.838 115.700 0.173 0.000 2.593 14 S HA 0.537 5.008 4.470 0.003 0.000 0.297 14 S C -2.579 172.157 174.600 0.226 0.000 1.112 14 S CA -1.161 57.103 58.200 0.107 0.000 1.043 14 S CB 1.780 64.997 63.200 0.027 0.000 1.054 14 S HN 0.266 nan 8.310 nan 0.000 0.516 15 P HA 0.198 nan 4.420 nan 0.000 0.265 15 P C 0.924 178.281 177.300 0.095 0.000 1.187 15 P CA 1.044 64.273 63.100 0.215 0.000 0.766 15 P CB 0.250 32.031 31.700 0.135 0.000 0.820 16 G N 1.258 110.094 108.800 0.061 0.000 2.241 16 G HA2 -0.215 3.746 3.960 0.003 0.000 0.244 16 G HA3 -0.215 3.746 3.960 0.003 0.000 0.244 16 G C 0.152 175.049 174.900 -0.004 0.000 0.998 16 G CA -0.250 44.858 45.100 0.014 0.000 0.621 16 G HN 0.549 nan 8.290 nan 0.000 0.519 17 E N 0.269 120.476 120.200 0.012 0.000 2.345 17 E HA 0.477 4.828 4.350 0.003 0.000 0.259 17 E C 0.476 177.041 176.600 -0.058 0.000 1.117 17 E CA -0.775 55.619 56.400 -0.010 0.000 0.913 17 E CB 0.939 30.651 29.700 0.019 0.000 1.057 17 E HN 0.322 nan 8.360 nan 0.000 0.432 18 R N 0.506 120.964 120.500 -0.070 0.000 2.349 18 R HA 0.451 4.793 4.340 0.003 0.000 0.299 18 R C -1.330 174.898 176.300 -0.121 0.000 1.027 18 R CA -0.224 55.810 56.100 -0.110 0.000 0.958 18 R CB 0.886 31.130 30.300 -0.092 0.000 1.047 18 R HN 0.486 nan 8.270 nan 0.000 0.468 19 A N 3.155 125.864 122.820 -0.183 0.000 2.331 19 A HA 0.483 4.804 4.320 0.003 0.000 0.320 19 A C -0.947 176.508 177.584 -0.215 0.000 1.138 19 A CA -0.568 51.349 52.037 -0.200 0.000 0.790 19 A CB 1.760 20.586 19.000 -0.291 0.000 1.206 19 A HN 0.707 nan 8.150 nan 0.000 0.470 20 T N 3.091 117.544 114.554 -0.168 0.000 2.809 20 T HA 0.560 4.912 4.350 0.003 0.000 0.284 20 T C -0.796 173.814 174.700 -0.151 0.000 0.992 20 T CA -0.129 61.871 62.100 -0.166 0.000 0.957 20 T CB 0.525 69.331 68.868 -0.104 0.000 0.942 20 T HN 0.377 nan 8.240 nan 0.000 0.439 21 L N 2.383 123.475 121.223 -0.219 0.000 2.346 21 L HA 0.724 5.065 4.340 0.003 0.000 0.276 21 L C 0.316 177.189 176.870 0.006 0.000 1.006 21 L CA -0.398 54.359 54.840 -0.137 0.000 0.817 21 L CB 2.076 43.975 42.059 -0.267 0.000 1.272 21 L HN 0.574 nan 8.230 nan 0.000 0.421 22 S N 1.329 117.143 115.700 0.190 0.000 2.501 22 S HA 0.717 5.188 4.470 0.003 0.000 0.301 22 S C -1.143 173.716 174.600 0.431 0.000 1.096 22 S CA -0.500 57.874 58.200 0.290 0.000 1.063 22 S CB 1.197 64.493 63.200 0.161 0.000 1.042 22 S HN 0.764 nan 8.310 nan 0.000 0.494 23 C N 5.945 125.515 119.300 0.450 0.000 2.431 23 C HA 0.686 5.147 4.460 0.003 0.000 0.321 23 C C -0.760 174.387 174.990 0.261 0.000 1.202 23 C CA -0.616 58.572 59.018 0.284 0.000 1.398 23 C CB 0.617 28.405 27.740 0.081 0.000 2.047 23 C HN 0.964 nan 8.230 nan 0.000 0.465 24 R N 3.887 124.493 120.500 0.176 0.000 2.437 24 R HA 0.686 5.027 4.340 0.003 0.000 0.310 24 R C -0.309 176.066 176.300 0.125 0.000 0.955 24 R CA -0.040 56.152 56.100 0.154 0.000 0.851 24 R CB 1.832 32.196 30.300 0.107 0.000 1.161 24 R HN 0.931 nan 8.270 nan 0.000 0.446 25 A N 1.606 124.514 122.820 0.146 0.000 2.303 25 A HA 0.248 4.569 4.320 0.003 0.000 0.317 25 A C 1.053 178.680 177.584 0.072 0.000 1.149 25 A CA -0.376 51.718 52.037 0.096 0.000 0.822 25 A CB 0.939 20.003 19.000 0.108 0.000 1.131 25 A HN 0.846 nan 8.150 nan 0.000 0.493 26 S N 0.460 116.188 115.700 0.047 0.000 2.515 26 S HA 0.032 4.504 4.470 0.003 0.000 0.231 26 S C 0.563 175.184 174.600 0.034 0.000 0.987 26 S CA 0.892 59.114 58.200 0.037 0.000 0.936 26 S CB -0.474 62.742 63.200 0.027 0.000 0.766 26 S HN 0.919 nan 8.310 nan 0.000 0.528 27 Q N -0.217 119.607 119.800 0.039 0.000 2.511 27 Q HA 0.580 4.921 4.340 0.003 0.000 0.289 27 Q C -1.016 175.020 176.000 0.060 0.000 1.021 27 Q CA -0.929 54.897 55.803 0.038 0.000 0.785 27 Q CB 1.088 29.839 28.738 0.022 0.000 1.472 27 Q HN 0.008 nan 8.270 nan 0.000 0.411 28 S N 0.374 116.110 115.700 0.061 0.000 2.549 28 S HA 0.156 4.628 4.470 0.003 0.000 0.286 28 S C 0.439 175.105 174.600 0.109 0.000 1.314 28 S CA -0.293 57.963 58.200 0.092 0.000 1.062 28 S CB -0.044 63.197 63.200 0.069 0.000 0.865 28 S HN 0.568 nan 8.310 nan 0.000 0.498 29 L N 4.725 126.057 121.223 0.182 0.000 2.693 29 L HA 0.366 4.707 4.340 0.003 0.000 0.235 29 L C 1.443 178.453 176.870 0.232 0.000 1.127 29 L CA 0.092 55.029 54.840 0.162 0.000 0.914 29 L CB -1.058 41.028 42.059 0.046 0.000 1.193 29 L HN 1.039 nan 8.230 nan 0.000 0.502 30 G N 1.417 110.341 108.800 0.207 0.000 2.553 30 G HA2 -0.314 3.648 3.960 0.003 0.000 0.242 30 G HA3 -0.314 3.648 3.960 0.003 0.000 0.242 30 G C 0.413 175.410 174.900 0.162 0.000 1.277 30 G CA 0.086 45.272 45.100 0.143 0.000 0.910 30 G HN 0.342 nan 8.290 nan 0.000 0.576 31 S N -0.994 114.735 115.700 0.047 0.000 2.593 31 S HA 0.526 4.998 4.470 0.003 0.000 0.236 31 S C 1.478 176.065 174.600 -0.022 0.000 0.991 31 S CA 1.081 59.326 58.200 0.074 0.000 0.963 31 S CB 0.382 63.587 63.200 0.009 0.000 0.865 31 S HN 1.913 nan 8.310 nan 0.000 0.488 32 S N -0.087 115.467 115.700 -0.244 0.000 3.039 32 S HA 0.262 4.734 4.470 0.003 0.000 0.251 32 S C 0.300 174.572 174.600 -0.546 0.000 1.064 32 S CA -0.254 57.669 58.200 -0.461 0.000 0.822 32 S CB -0.877 61.854 63.200 -0.781 0.000 0.802 32 S HN 0.383 nan 8.310 nan 0.000 0.519 33 Y N 2.704 122.747 120.300 -0.429 0.000 3.057 33 Y HA 0.672 5.223 4.550 0.003 0.000 0.389 33 Y C -0.100 175.065 175.900 -1.225 0.000 1.049 33 Y CA -0.805 56.684 58.100 -1.018 0.000 1.876 33 Y CB -0.650 37.375 38.460 -0.725 0.000 1.918 33 Y HN 0.260 nan 8.280 nan 0.000 0.446 34 L N 0.567 121.344 121.223 -0.743 0.000 2.408 34 L HA 0.922 5.263 4.340 0.003 0.000 0.268 34 L C -0.850 175.906 176.870 -0.191 0.000 0.986 34 L CA -0.665 53.826 54.840 -0.583 0.000 0.820 34 L CB 1.575 43.044 42.059 -0.982 0.000 1.303 34 L HN 0.085 nan 8.230 nan 0.000 0.411 35 A N 3.227 126.004 122.820 -0.072 0.000 2.423 35 A HA 0.827 5.149 4.320 0.003 0.000 0.304 35 A C -2.106 175.342 177.584 -0.227 0.000 1.104 35 A CA -0.466 51.569 52.037 -0.004 0.000 0.757 35 A CB 0.918 19.989 19.000 0.117 0.000 1.313 35 A HN 0.717 nan 8.150 nan 0.000 0.423 36 W N -0.129 121.113 121.300 -0.096 0.000 2.666 36 W HA 0.678 5.340 4.660 0.003 0.000 0.334 36 W C -1.180 175.208 176.519 -0.217 0.000 1.051 36 W CA 0.081 57.437 57.345 0.019 0.000 1.224 36 W CB 1.595 31.108 29.460 0.087 0.000 1.405 36 W HN 0.613 nan 8.180 nan 0.000 0.513 37 Y N 0.941 121.531 120.300 0.484 0.000 2.536 37 Y HA 0.379 4.931 4.550 0.002 0.000 0.347 37 Y C -0.057 175.990 175.900 0.244 0.000 1.000 37 Y CA -1.361 56.928 58.100 0.315 0.000 1.051 37 Y CB 2.136 40.769 38.460 0.288 0.000 1.259 37 Y HN 0.294 nan 8.280 nan 0.000 0.468 38 Q N 2.268 122.169 119.800 0.169 0.000 2.274 38 Q HA 0.443 4.784 4.340 0.003 0.000 0.260 38 Q C -1.523 174.439 176.000 -0.063 0.000 0.974 38 Q CA -0.844 54.816 55.803 -0.239 0.000 0.876 38 Q CB 1.937 30.488 28.738 -0.312 0.000 1.297 38 Q HN 0.794 nan 8.270 nan 0.000 0.446 39 Q N 2.992 122.720 119.800 -0.120 0.000 2.285 39 Q HA 0.383 4.725 4.340 0.003 0.000 0.269 39 Q C -1.598 174.389 176.000 -0.023 0.000 1.030 39 Q CA -0.570 55.235 55.803 0.005 0.000 0.788 39 Q CB 1.713 30.535 28.738 0.141 0.000 1.266 39 Q HN 0.534 nan 8.270 nan 0.000 0.438 40 K N 3.269 123.668 120.400 -0.000 0.000 2.123 40 K HA 0.537 4.858 4.320 0.003 0.000 0.248 40 K C -2.521 174.099 176.600 0.033 0.000 0.969 40 K CA -2.034 54.266 56.287 0.022 0.000 0.882 40 K CB 1.071 33.587 32.500 0.027 0.000 1.080 40 K HN 0.411 nan 8.250 nan 0.000 0.441 41 P HA -0.053 nan 4.420 nan 0.000 0.262 41 P C 0.425 177.742 177.300 0.028 0.000 1.182 41 P CA 0.896 64.020 63.100 0.041 0.000 0.761 41 P CB 0.348 32.077 31.700 0.047 0.000 0.795 42 G N 1.466 110.278 108.800 0.021 0.000 2.168 42 G HA2 -0.254 3.707 3.960 0.003 0.000 0.263 42 G HA3 -0.254 3.707 3.960 0.003 0.000 0.263 42 G C -0.015 174.887 174.900 0.005 0.000 0.977 42 G CA -0.096 45.011 45.100 0.011 0.000 0.659 42 G HN 0.594 nan 8.290 nan 0.000 0.533 43 Q N -0.659 119.144 119.800 0.005 0.000 2.433 43 Q HA 0.738 5.080 4.340 0.003 0.000 0.279 43 Q C 0.282 176.276 176.000 -0.010 0.000 1.105 43 Q CA -0.446 55.357 55.803 0.001 0.000 0.815 43 Q CB 2.027 30.770 28.738 0.009 0.000 1.403 43 Q HN 0.701 nan 8.270 nan 0.000 0.435 44 A N 1.729 124.539 122.820 -0.016 0.000 2.366 44 A HA 0.451 4.772 4.320 0.003 0.000 0.249 44 A C -2.225 175.350 177.584 -0.015 0.000 1.084 44 A CA -0.892 51.125 52.037 -0.033 0.000 0.794 44 A CB -0.534 18.448 19.000 -0.030 0.000 1.034 44 A HN 0.379 nan 8.150 nan 0.000 0.491 45 P HA 0.224 nan 4.420 nan 0.000 0.269 45 P C -0.482 176.894 177.300 0.128 0.000 1.215 45 P CA -0.005 63.114 63.100 0.030 0.000 0.780 45 P CB 0.399 32.024 31.700 -0.126 0.000 0.898 46 R N 2.660 123.283 120.500 0.206 0.000 2.439 46 R HA 0.416 4.757 4.340 0.003 0.000 0.310 46 R C -1.026 175.406 176.300 0.220 0.000 0.955 46 R CA -1.022 55.176 56.100 0.164 0.000 0.853 46 R CB 0.552 30.881 30.300 0.047 0.000 1.171 46 R HN 0.332 nan 8.270 nan 0.000 0.449 47 L N 5.675 126.996 121.223 0.163 0.000 2.410 47 L HA 0.144 4.486 4.340 0.003 0.000 0.273 47 L C -0.076 176.728 176.870 -0.109 0.000 1.144 47 L CA 0.583 55.356 54.840 -0.110 0.000 0.863 47 L CB 0.821 42.849 42.059 -0.053 0.000 1.140 47 L HN 0.871 nan 8.230 nan 0.000 0.463 48 L N 5.153 126.287 121.223 -0.150 0.000 2.433 48 L HA 0.317 4.659 4.340 0.003 0.000 0.200 48 L C -0.041 176.819 176.870 -0.017 0.000 1.059 48 L CA 0.047 54.807 54.840 -0.134 0.000 0.835 48 L CB 0.132 42.100 42.059 -0.152 0.000 1.076 48 L HN 0.434 nan 8.230 nan 0.000 0.481 49 I N -0.462 120.142 120.570 0.057 0.000 2.686 49 I HA 0.306 4.478 4.170 0.003 0.000 0.295 49 I C -1.140 175.067 176.117 0.150 0.000 1.114 49 I CA -0.661 60.705 61.300 0.109 0.000 1.038 49 I CB 1.954 40.097 38.000 0.239 0.000 1.238 49 I HN 0.014 nan 8.210 nan 0.000 0.420 50 Y N 0.832 121.172 120.300 0.066 0.000 2.605 50 Y HA 0.749 5.300 4.550 0.002 0.000 0.343 50 Y C 0.796 176.765 175.900 0.114 0.000 1.036 50 Y CA -1.151 57.008 58.100 0.098 0.000 1.065 50 Y CB 1.272 39.769 38.460 0.061 0.000 1.288 50 Y HN 0.782 nan 8.280 nan 0.000 0.481 51 G N 0.566 109.518 108.800 0.253 0.000 2.258 51 G HA2 0.026 3.988 3.960 0.003 0.000 0.274 51 G HA3 0.026 3.988 3.960 0.003 0.000 0.274 51 G C 0.992 175.859 174.900 -0.055 0.000 1.021 51 G CA 1.561 46.685 45.100 0.039 0.000 0.798 51 G HN 2.347 nan 8.290 nan 0.000 0.507 52 A N -2.603 120.207 122.820 -0.016 0.000 3.275 52 A HA -0.157 4.165 4.320 0.003 0.000 0.241 52 A C 2.292 179.961 177.584 0.141 0.000 0.607 52 A CA 3.223 55.321 52.037 0.101 0.000 1.181 52 A CB -1.817 17.313 19.000 0.217 0.000 1.304 52 A HN 2.437 nan 8.150 nan 0.000 0.682 53 S N -2.072 113.629 115.700 0.001 0.000 2.787 53 S HA 0.529 5.001 4.470 0.003 0.000 0.255 53 S C 0.266 174.785 174.600 -0.135 0.000 1.051 53 S CA 0.901 59.086 58.200 -0.025 0.000 1.124 53 S CB 0.221 63.413 63.200 -0.013 0.000 1.104 53 S HN 1.025 nan 8.310 nan 0.000 0.623 54 S N 2.586 118.084 115.700 -0.336 0.000 2.452 54 S HA 0.444 4.915 4.470 0.003 0.000 0.284 54 S C -0.079 174.252 174.600 -0.449 0.000 1.171 54 S CA -0.637 57.240 58.200 -0.538 0.000 1.064 54 S CB 0.822 63.358 63.200 -1.108 0.000 0.967 54 S HN 0.350 nan 8.310 nan 0.000 0.484 55 R N 1.967 122.372 120.500 -0.158 0.000 2.442 55 R HA 0.340 4.682 4.340 0.003 0.000 0.291 55 R C 0.583 176.966 176.300 0.140 0.000 1.069 55 R CA -0.198 55.899 56.100 -0.004 0.000 1.022 55 R CB 0.429 30.753 30.300 0.039 0.000 0.976 55 R HN 0.749 nan 8.270 nan 0.000 0.443 56 A N 5.773 128.713 122.820 0.199 0.000 2.406 56 A HA 0.242 4.563 4.320 0.003 0.000 0.243 56 A C -2.004 175.654 177.584 0.124 0.000 1.082 56 A CA -1.193 50.987 52.037 0.239 0.000 0.786 56 A CB -0.213 18.868 19.000 0.135 0.000 1.029 56 A HN 0.460 nan 8.150 nan 0.000 0.495 57 P HA 0.194 nan 4.420 nan 0.000 0.261 57 P C 1.008 178.332 177.300 0.039 0.000 1.173 57 P CA 2.036 65.169 63.100 0.056 0.000 0.760 57 P CB 0.391 32.109 31.700 0.030 0.000 0.783 58 G N 2.833 111.658 108.800 0.041 0.000 2.184 58 G HA2 -0.237 3.725 3.960 0.003 0.000 0.264 58 G HA3 -0.237 3.725 3.960 0.003 0.000 0.264 58 G C 0.270 175.192 174.900 0.037 0.000 0.975 58 G CA -0.436 44.685 45.100 0.035 0.000 0.642 58 G HN 0.471 nan 8.290 nan 0.000 0.536 59 I N 2.442 123.031 120.570 0.032 0.000 2.556 59 I HA 0.261 4.432 4.170 0.003 0.000 0.284 59 I C -1.412 174.773 176.117 0.113 0.000 1.114 59 I CA -2.709 58.604 61.300 0.021 0.000 1.418 59 I CB 0.275 38.251 38.000 -0.041 0.000 1.394 59 I HN -0.070 nan 8.210 nan 0.000 0.552 60 P HA 0.119 nan 4.420 nan 0.000 0.272 60 P C 0.330 177.761 177.300 0.218 0.000 1.230 60 P CA -0.232 62.993 63.100 0.209 0.000 0.788 60 P CB 0.741 32.581 31.700 0.232 0.000 0.949 61 D N 0.873 121.338 120.400 0.108 0.000 2.271 61 D HA -0.171 4.470 4.640 0.003 0.000 0.207 61 D C 1.789 178.104 176.300 0.025 0.000 0.983 61 D CA 1.083 55.120 54.000 0.063 0.000 0.878 61 D CB -0.198 40.618 40.800 0.026 0.000 0.920 61 D HN 0.527 nan 8.370 nan 0.000 0.479 62 R N -0.268 120.218 120.500 -0.023 0.000 2.237 62 R HA -0.047 4.295 4.340 0.003 0.000 0.219 62 R C 0.259 176.376 176.300 -0.305 0.000 1.080 62 R CA 0.370 56.356 56.100 -0.191 0.000 0.995 62 R CB -0.496 29.631 30.300 -0.288 0.000 0.875 62 R HN 0.023 nan 8.270 nan 0.000 0.462 63 F N 2.096 122.010 119.950 -0.060 0.000 2.411 63 F HA 0.282 4.811 4.527 0.002 0.000 0.350 63 F C 0.472 176.218 175.800 -0.090 0.000 1.114 63 F CA -0.292 57.656 58.000 -0.086 0.000 1.135 63 F CB 1.562 40.533 39.000 -0.047 0.000 1.120 63 F HN 0.091 nan 8.300 nan 0.000 0.495 64 S N 1.538 117.254 115.700 0.027 0.000 2.588 64 S HA 0.936 5.407 4.470 0.003 0.000 0.275 64 S C -0.697 173.863 174.600 -0.066 0.000 1.130 64 S CA -0.866 57.326 58.200 -0.013 0.000 0.855 64 S CB 1.831 65.009 63.200 -0.038 0.000 1.116 64 S HN 0.900 nan 8.310 nan 0.000 0.472 65 G N 0.314 109.100 108.800 -0.024 0.000 2.591 65 G HA2 0.720 4.682 3.960 0.003 0.000 0.306 65 G HA3 0.720 4.682 3.960 0.003 0.000 0.306 65 G C -0.748 174.193 174.900 0.069 0.000 1.334 65 G CA -0.475 44.636 45.100 0.017 0.000 0.981 65 G HN 1.507 nan 8.290 nan 0.000 0.491 66 S N -0.457 115.315 115.700 0.121 0.000 2.671 66 S HA 0.974 5.446 4.470 0.003 0.000 0.277 66 S C -0.042 174.646 174.600 0.147 0.000 1.165 66 S CA -0.141 58.117 58.200 0.098 0.000 0.822 66 S CB 1.773 64.983 63.200 0.017 0.000 1.150 66 S HN 2.609 nan 8.310 nan 0.000 0.479 67 G N -0.090 108.710 108.800 0.000 0.000 2.440 67 G HA2 0.465 4.426 3.960 0.003 0.000 0.684 67 G HA3 0.465 4.426 3.960 0.003 0.000 0.684 67 G C -0.630 174.015 174.900 -0.425 0.000 1.309 67 G CA -0.014 44.922 45.100 -0.272 0.000 0.931 67 G HN 2.311 nan 8.290 nan 0.000 0.612 68 S N -1.121 114.121 115.700 -0.763 0.000 2.611 68 S HA 0.985 5.457 4.470 0.003 0.000 0.268 68 S C 1.071 175.367 174.600 -0.506 0.000 1.156 68 S CA 0.682 58.587 58.200 -0.491 0.000 0.817 68 S CB 1.275 64.384 63.200 -0.151 0.000 1.122 68 S HN 3.089 nan 8.310 nan 0.000 0.466 69 G N 1.505 110.237 108.800 -0.114 0.000 2.595 69 G HA2 -0.346 3.616 3.960 0.003 0.000 0.297 69 G HA3 -0.346 3.616 3.960 0.003 0.000 0.297 69 G C 0.918 175.861 174.900 0.070 0.000 1.181 69 G CA 1.607 46.694 45.100 -0.021 0.000 0.963 69 G HN 2.258 nan 8.290 nan 0.000 0.541 70 T N -1.980 112.562 114.554 -0.020 0.000 3.023 70 T HA 0.475 4.827 4.350 0.003 0.000 0.253 70 T C 0.028 174.764 174.700 0.060 0.000 1.038 70 T CA 1.203 63.361 62.100 0.096 0.000 0.962 70 T CB 0.552 69.455 68.868 0.059 0.000 1.018 70 T HN 0.428 nan 8.240 nan 0.000 0.521 71 D N 0.760 121.001 120.400 -0.266 0.000 2.549 71 D HA 0.622 5.264 4.640 0.003 0.000 0.251 71 D C -1.325 174.679 176.300 -0.493 0.000 1.153 71 D CA -0.379 53.507 54.000 -0.190 0.000 0.861 71 D CB 1.145 41.869 40.800 -0.127 0.000 1.207 71 D HN 0.204 nan 8.370 nan 0.000 0.543 72 F N 0.297 120.326 119.950 0.132 0.000 2.577 72 F HA 0.638 5.166 4.527 0.002 0.000 0.318 72 F C 0.389 176.392 175.800 0.340 0.000 1.065 72 F CA -0.622 57.511 58.000 0.222 0.000 0.929 72 F CB 2.456 41.595 39.000 0.232 0.000 1.237 72 F HN -0.071 nan 8.300 nan 0.000 0.468 73 T N 2.909 117.743 114.554 0.467 0.000 2.916 73 T HA 0.532 4.884 4.350 0.003 0.000 0.298 73 T C -1.725 172.906 174.700 -0.114 0.000 1.031 73 T CA -0.479 61.730 62.100 0.180 0.000 0.993 73 T CB 1.832 70.723 68.868 0.038 0.000 1.045 73 T HN 0.445 nan 8.240 nan 0.000 0.454 74 L N 3.024 123.844 121.223 -0.671 0.000 2.296 74 L HA 0.746 5.088 4.340 0.003 0.000 0.286 74 L C -0.476 176.082 176.870 -0.519 0.000 1.023 74 L CA 0.202 54.475 54.840 -0.944 0.000 0.812 74 L CB 1.540 42.521 42.059 -1.797 0.000 1.223 74 L HN 0.636 nan 8.230 nan 0.000 0.421 75 T N 6.285 120.628 114.554 -0.351 0.000 2.829 75 T HA 0.618 4.970 4.350 0.003 0.000 0.280 75 T C -0.339 174.180 174.700 -0.303 0.000 0.999 75 T CA -0.140 61.794 62.100 -0.277 0.000 0.983 75 T CB 1.030 69.785 68.868 -0.188 0.000 0.968 75 T HN 0.430 nan 8.240 nan 0.000 0.446 76 I N 2.731 123.082 120.570 -0.365 0.000 2.382 76 I HA 0.198 4.370 4.170 0.003 0.000 0.285 76 I C 1.501 177.411 176.117 -0.344 0.000 1.007 76 I CA -0.588 60.416 61.300 -0.493 0.000 1.142 76 I CB 1.851 39.464 38.000 -0.644 0.000 1.289 76 I HN 0.765 nan 8.210 nan 0.000 0.453 77 S N 5.234 120.759 115.700 -0.291 0.000 2.383 77 S HA -0.067 4.405 4.470 0.003 0.000 0.227 77 S C 1.050 175.552 174.600 -0.164 0.000 1.026 77 S CA 0.617 58.704 58.200 -0.188 0.000 0.981 77 S CB 0.044 63.157 63.200 -0.146 0.000 0.818 77 S HN 0.723 nan 8.310 nan 0.000 0.472 78 R N 0.201 120.586 120.500 -0.192 0.000 2.695 78 R HA 0.413 4.754 4.340 0.003 0.000 0.288 78 R C -1.584 174.621 176.300 -0.157 0.000 1.344 78 R CA -0.502 55.517 56.100 -0.134 0.000 1.005 78 R CB 0.612 30.857 30.300 -0.091 0.000 1.233 78 R HN 0.274 nan 8.270 nan 0.000 0.442 79 L N 3.852 124.990 121.223 -0.143 0.000 2.499 79 L HA 0.083 4.425 4.340 0.003 0.000 0.273 79 L C 0.545 177.401 176.870 -0.024 0.000 1.195 79 L CA 0.578 55.324 54.840 -0.157 0.000 0.882 79 L CB 0.448 42.421 42.059 -0.143 0.000 1.133 79 L HN 0.481 nan 8.230 nan 0.000 0.483 80 E N 4.517 124.704 120.200 -0.021 0.000 2.248 80 E HA 0.219 4.570 4.350 0.003 0.000 0.272 80 E C -1.688 175.060 176.600 0.246 0.000 1.008 80 E CA -1.918 54.536 56.400 0.091 0.000 0.856 80 E CB 1.168 30.908 29.700 0.066 0.000 1.120 80 E HN 0.288 nan 8.360 nan 0.000 0.397 81 P HA -0.237 nan 4.420 nan 0.000 0.217 81 P C 0.978 178.495 177.300 0.361 0.000 1.151 81 P CA 1.714 65.012 63.100 0.331 0.000 0.849 81 P CB 0.176 31.958 31.700 0.137 0.000 0.787 82 E N -1.097 119.237 120.200 0.223 0.000 2.472 82 E HA -0.145 4.206 4.350 0.003 0.000 0.200 82 E C 0.712 177.437 176.600 0.209 0.000 1.046 82 E CA 0.771 57.286 56.400 0.191 0.000 0.871 82 E CB -0.704 29.080 29.700 0.141 0.000 0.806 82 E HN 0.241 nan 8.360 nan 0.000 0.533 83 D N 0.281 120.793 120.400 0.186 0.000 2.349 83 D HA 0.039 4.681 4.640 0.003 0.000 0.215 83 D C -0.477 175.847 176.300 0.040 0.000 1.016 83 D CA 0.231 54.309 54.000 0.129 0.000 0.870 83 D CB -0.054 40.702 40.800 -0.074 0.000 0.917 83 D HN 0.154 nan 8.370 nan 0.000 0.524 84 F N 1.162 121.228 119.950 0.193 0.000 2.444 84 F HA 0.463 4.991 4.527 0.002 0.000 0.360 84 F C 0.869 176.767 175.800 0.163 0.000 1.106 84 F CA -0.255 57.858 58.000 0.188 0.000 1.170 84 F CB 0.762 39.831 39.000 0.115 0.000 1.113 84 F HN -0.169 nan 8.300 nan 0.000 0.521 85 A N 1.986 124.978 122.820 0.288 0.000 2.438 85 A HA 0.711 5.033 4.320 0.003 0.000 0.301 85 A C -1.774 175.847 177.584 0.060 0.000 1.101 85 A CA -0.805 51.285 52.037 0.087 0.000 0.621 85 A CB 0.479 19.405 19.000 -0.122 0.000 1.350 85 A HN 0.272 nan 8.150 nan 0.000 0.496 86 V N 0.305 120.166 119.914 -0.087 0.000 2.532 86 V HA 0.592 4.713 4.120 0.003 0.000 0.295 86 V C -1.203 174.708 176.094 -0.305 0.000 1.041 86 V CA -0.164 62.081 62.300 -0.092 0.000 0.926 86 V CB 1.167 32.914 31.823 -0.126 0.000 0.992 86 V HN 0.681 nan 8.190 nan 0.000 0.457 87 Y N 2.927 123.157 120.300 -0.117 0.000 2.409 87 Y HA 0.661 5.213 4.550 0.002 0.000 0.343 87 Y C -0.684 175.190 175.900 -0.043 0.000 0.973 87 Y CA -0.693 57.445 58.100 0.063 0.000 1.064 87 Y CB 1.838 40.411 38.460 0.189 0.000 1.207 87 Y HN 0.512 nan 8.280 nan 0.000 0.452 88 Y N 1.509 122.102 120.300 0.489 0.000 2.409 88 Y HA 0.537 5.088 4.550 0.002 0.000 0.343 88 Y C 0.129 176.250 175.900 0.368 0.000 0.973 88 Y CA -1.437 56.900 58.100 0.394 0.000 1.064 88 Y CB 1.339 39.987 38.460 0.314 0.000 1.207 88 Y HN 0.749 nan 8.280 nan 0.000 0.452 89 C N 1.534 120.930 119.300 0.159 0.000 2.382 89 C HA 0.769 5.230 4.460 0.003 0.000 0.363 89 C C -0.427 174.555 174.990 -0.013 0.000 1.213 89 C CA -0.673 58.143 59.018 -0.337 0.000 2.363 89 C CB 1.134 28.328 27.740 -0.909 0.000 2.397 89 C HN 0.878 nan 8.230 nan 0.000 0.573 90 Q N 1.348 121.044 119.800 -0.174 0.000 2.289 90 Q HA 0.485 4.827 4.340 0.003 0.000 0.270 90 Q C -1.508 174.340 176.000 -0.253 0.000 1.038 90 Q CA -0.081 55.538 55.803 -0.308 0.000 0.812 90 Q CB 2.159 30.766 28.738 -0.218 0.000 1.300 90 Q HN 0.962 nan 8.270 nan 0.000 0.427 91 Q N 1.979 121.612 119.800 -0.278 0.000 2.266 91 Q HA 0.443 4.784 4.340 0.003 0.000 0.261 91 Q C -1.250 174.696 176.000 -0.090 0.000 0.985 91 Q CA -0.430 55.225 55.803 -0.247 0.000 0.873 91 Q CB 0.936 29.527 28.738 -0.245 0.000 1.306 91 Q HN 0.657 nan 8.270 nan 0.000 0.447 92 Y N -0.750 119.475 120.300 -0.126 0.000 2.685 92 Y HA 0.756 5.307 4.550 0.003 0.000 0.257 92 Y C 0.587 176.360 175.900 -0.211 0.000 1.053 92 Y CA -0.543 57.480 58.100 -0.128 0.000 1.106 92 Y CB -0.143 38.275 38.460 -0.071 0.000 1.193 92 Y HN 0.698 nan 8.280 nan 0.000 0.602 93 A N 0.264 122.913 122.820 -0.285 0.000 2.021 93 A HA 0.139 4.461 4.320 0.003 0.000 0.216 93 A C 0.681 178.056 177.584 -0.348 0.000 1.163 93 A CA 1.483 53.220 52.037 -0.500 0.000 0.676 93 A CB -0.056 18.811 19.000 -0.221 0.000 0.818 93 A HN 0.606 nan 8.150 nan 0.000 0.453 94 D N -2.414 117.871 120.400 -0.192 0.000 2.665 94 D HA 0.260 4.901 4.640 0.003 0.000 0.287 94 D C -1.088 175.160 176.300 -0.086 0.000 1.266 94 D CA -0.204 53.716 54.000 -0.134 0.000 0.830 94 D CB 0.568 41.303 40.800 -0.108 0.000 1.356 94 D HN -0.129 nan 8.370 nan 0.000 0.437 95 S N -0.009 115.652 115.700 -0.065 0.000 2.554 95 S HA 0.646 5.117 4.470 0.003 0.000 0.278 95 S C -2.266 172.311 174.600 -0.038 0.000 1.242 95 S CA -0.855 57.317 58.200 -0.046 0.000 1.051 95 S CB 0.356 63.533 63.200 -0.038 0.000 0.986 95 S HN 0.421 nan 8.310 nan 0.000 0.502 96 P HA 0.356 nan 4.420 nan 0.000 0.281 96 P C -0.444 176.828 177.300 -0.046 0.000 1.249 96 P CA -0.606 62.477 63.100 -0.029 0.000 0.810 96 P CB 0.464 32.155 31.700 -0.014 0.000 1.008 97 I N 1.579 122.116 120.570 -0.055 0.000 2.775 97 I HA 0.029 4.200 4.170 0.003 0.000 0.290 97 I C 1.066 177.105 176.117 -0.130 0.000 1.203 97 I CA 1.149 62.382 61.300 -0.112 0.000 1.433 97 I CB 0.182 38.105 38.000 -0.129 0.000 1.354 97 I HN 0.514 nan 8.210 nan 0.000 0.579 98 T N 2.678 117.105 114.554 -0.212 0.000 2.896 98 T HA 0.669 5.020 4.350 0.003 0.000 0.297 98 T C -0.724 173.797 174.700 -0.298 0.000 1.108 98 T CA -0.814 61.209 62.100 -0.129 0.000 1.004 98 T CB 1.641 70.485 68.868 -0.039 0.000 1.159 98 T HN 0.170 nan 8.240 nan 0.000 0.499 99 F N -0.029 119.905 119.950 -0.026 0.000 2.556 99 F HA 0.719 5.247 4.527 0.002 0.000 0.327 99 F C 1.187 177.013 175.800 0.044 0.000 1.059 99 F CA -0.661 57.335 58.000 -0.006 0.000 0.953 99 F CB 1.748 40.705 39.000 -0.072 0.000 1.227 99 F HN 1.025 nan 8.300 nan 0.000 0.478 100 G N 0.429 109.399 108.800 0.283 0.000 2.634 100 G HA2 0.222 4.184 3.960 0.003 0.000 0.255 100 G HA3 0.222 4.184 3.960 0.003 0.000 0.255 100 G C 0.467 175.572 174.900 0.341 0.000 1.205 100 G CA -0.428 44.813 45.100 0.235 0.000 0.884 100 G HN 0.674 nan 8.290 nan 0.000 0.549 101 Q N 0.030 119.976 119.800 0.244 0.000 2.472 101 Q HA 0.213 4.555 4.340 0.003 0.000 0.208 101 Q C 0.792 176.935 176.000 0.239 0.000 0.958 101 Q CA 0.985 56.930 55.803 0.238 0.000 0.932 101 Q CB -0.367 28.459 28.738 0.147 0.000 1.007 101 Q HN 1.827 nan 8.270 nan 0.000 0.508 102 G N 0.160 109.046 108.800 0.144 0.000 2.712 102 G HA2 -0.138 3.824 3.960 0.003 0.000 0.686 102 G HA3 -0.138 3.824 3.960 0.003 0.000 0.686 102 G C -0.999 173.874 174.900 -0.045 0.000 1.181 102 G CA -0.261 44.698 45.100 -0.235 0.000 0.762 102 G HN 0.179 nan 8.290 nan 0.000 0.641 103 T N 1.740 116.288 114.554 -0.009 0.000 2.792 103 T HA 0.559 4.911 4.350 0.003 0.000 0.280 103 T C 0.565 175.330 174.700 0.108 0.000 0.990 103 T CA -0.576 61.577 62.100 0.089 0.000 0.960 103 T CB 1.266 70.225 68.868 0.152 0.000 0.939 103 T HN 0.710 nan 8.240 nan 0.000 0.439 104 R N 3.669 124.231 120.500 0.105 0.000 2.210 104 R HA 0.360 4.701 4.340 0.003 0.000 0.338 104 R C -0.865 175.557 176.300 0.203 0.000 1.062 104 R CA -0.702 55.486 56.100 0.146 0.000 0.902 104 R CB 0.111 30.483 30.300 0.121 0.000 1.050 104 R HN 0.320 nan 8.270 nan 0.000 0.461 105 L N 5.890 127.278 121.223 0.275 0.000 2.259 105 L HA 0.282 4.624 4.340 0.003 0.000 0.288 105 L C -0.523 176.618 176.870 0.452 0.000 1.051 105 L CA 0.045 55.051 54.840 0.277 0.000 0.824 105 L CB 0.883 43.048 42.059 0.177 0.000 1.206 105 L HN 0.743 nan 8.230 nan 0.000 0.429 106 E N 4.686 125.174 120.200 0.479 0.000 2.299 106 E HA 0.505 4.856 4.350 0.003 0.000 0.260 106 E C -0.912 175.902 176.600 0.357 0.000 0.944 106 E CA -1.082 55.601 56.400 0.471 0.000 0.815 106 E CB 1.634 31.588 29.700 0.423 0.000 1.252 106 E HN 0.355 nan 8.360 nan 0.000 0.418 107 I N 1.654 122.179 120.570 -0.075 0.000 2.441 107 I HA 0.127 4.298 4.170 0.003 0.000 0.287 107 I C 0.408 176.419 176.117 -0.177 0.000 1.049 107 I CA -0.286 60.769 61.300 -0.409 0.000 1.381 107 I CB 0.767 38.416 38.000 -0.586 0.000 1.409 107 I HN 0.626 nan 8.210 nan 0.000 0.523 108 K N 7.517 127.844 120.400 -0.121 0.000 2.218 108 K HA 0.441 4.763 4.320 0.003 0.000 0.276 108 K C -0.289 176.111 176.600 -0.333 0.000 1.022 108 K CA -0.380 55.834 56.287 -0.121 0.000 0.946 108 K CB 1.008 33.528 32.500 0.033 0.000 1.000 108 K HN 0.753 nan 8.250 nan 0.000 0.468 109 R N 0.046 120.201 120.500 -0.576 0.000 2.795 109 R HA 0.317 4.658 4.340 0.003 0.000 0.268 109 R C -1.034 175.128 176.300 -0.229 0.000 1.041 109 R CA -1.014 54.831 56.100 -0.425 0.000 0.927 109 R CB 0.292 30.285 30.300 -0.511 0.000 1.235 109 R HN 0.587 nan 8.270 nan 0.000 0.463 110 T N -0.763 113.741 114.554 -0.084 0.000 2.932 110 T HA 0.201 4.553 4.350 0.003 0.000 0.312 110 T C 0.702 175.509 174.700 0.178 0.000 1.071 110 T CA -0.751 61.378 62.100 0.049 0.000 1.128 110 T CB 0.703 69.592 68.868 0.034 0.000 0.984 110 T HN 0.332 nan 8.240 nan 0.000 0.549 111 V N 2.019 122.077 119.914 0.241 0.000 2.694 111 V HA 0.401 4.522 4.120 0.003 0.000 0.306 111 V C 0.778 177.029 176.094 0.262 0.000 1.054 111 V CA 0.354 62.842 62.300 0.313 0.000 1.161 111 V CB -0.243 31.703 31.823 0.205 0.000 0.916 111 V HN 1.255 nan 8.190 nan 0.000 0.490 112 A N 4.750 127.772 122.820 0.336 0.000 2.385 112 A HA 0.809 5.131 4.320 0.003 0.000 0.290 112 A C 0.002 177.714 177.584 0.213 0.000 1.094 112 A CA -0.160 52.016 52.037 0.232 0.000 0.729 112 A CB 1.168 20.287 19.000 0.198 0.000 1.194 112 A HN 1.341 nan 8.150 nan 0.000 0.442 113 A N 4.323 127.224 122.820 0.134 0.000 2.445 113 A HA 0.659 4.980 4.320 0.003 0.000 0.242 113 A C -2.162 175.409 177.584 -0.023 0.000 1.075 113 A CA -1.037 51.022 52.037 0.036 0.000 0.777 113 A CB -0.370 18.657 19.000 0.044 0.000 1.013 113 A HN 0.598 nan 8.150 nan 0.000 0.493 114 P HA 0.186 nan 4.420 nan 0.000 0.274 114 P C -0.496 176.782 177.300 -0.038 0.000 1.231 114 P CA -0.193 62.899 63.100 -0.013 0.000 0.790 114 P CB 0.829 32.426 31.700 -0.172 0.000 0.951 115 S N 0.757 116.474 115.700 0.028 0.000 2.499 115 S HA 0.316 4.788 4.470 0.003 0.000 0.275 115 S C 0.159 174.612 174.600 -0.246 0.000 1.257 115 S CA -0.495 57.641 58.200 -0.106 0.000 1.050 115 S CB 0.300 63.559 63.200 0.098 0.000 0.937 115 S HN 0.194 nan 8.310 nan 0.000 0.490 116 V N 4.543 124.111 119.914 -0.578 0.000 2.513 116 V HA 0.627 4.748 4.120 0.003 0.000 0.299 116 V C -0.942 174.651 176.094 -0.835 0.000 1.035 116 V CA -0.610 61.410 62.300 -0.466 0.000 0.889 116 V CB 0.968 32.608 31.823 -0.304 0.000 0.988 116 V HN 0.779 nan 8.190 nan 0.000 0.440 117 F N 4.066 123.927 119.950 -0.149 0.000 2.569 117 F HA 0.646 5.175 4.527 0.003 0.000 0.312 117 F C -0.304 175.223 175.800 -0.455 0.000 1.109 117 F CA -0.522 57.287 58.000 -0.319 0.000 0.919 117 F CB 1.931 40.699 39.000 -0.387 0.000 1.211 117 F HN 0.319 nan 8.300 nan 0.000 0.446 118 I N 2.865 123.257 120.570 -0.295 0.000 2.530 118 I HA 0.591 4.762 4.170 0.003 0.000 0.297 118 I C -1.659 174.239 176.117 -0.366 0.000 1.011 118 I CA -0.744 60.457 61.300 -0.165 0.000 1.107 118 I CB 1.443 39.537 38.000 0.157 0.000 1.285 118 I HN 0.495 nan 8.210 nan 0.000 0.436 119 F N 7.683 127.763 119.950 0.216 0.000 2.477 119 F HA 0.512 5.041 4.527 0.002 0.000 0.335 119 F C -2.143 173.609 175.800 -0.080 0.000 1.130 119 F CA -2.098 55.927 58.000 0.041 0.000 0.948 119 F CB 1.418 40.446 39.000 0.047 0.000 1.154 119 F HN 0.271 nan 8.300 nan 0.000 0.439 120 P HA 0.179 nan 4.420 nan 0.000 0.274 120 P C -2.616 174.553 177.300 -0.217 0.000 1.246 120 P CA -1.481 61.282 63.100 -0.562 0.000 0.795 120 P CB 0.031 31.157 31.700 -0.956 0.000 1.006 121 P HA 0.032 nan 4.420 nan 0.000 0.272 121 P C 0.049 177.241 177.300 -0.179 0.000 1.223 121 P CA 0.114 63.062 63.100 -0.253 0.000 0.784 121 P CB 0.234 31.650 31.700 -0.473 0.000 0.923 122 S N 0.613 116.234 115.700 -0.133 0.000 2.617 122 S HA 0.148 4.619 4.470 0.003 0.000 0.269 122 S C 0.809 175.364 174.600 -0.074 0.000 1.292 122 S CA -0.475 57.671 58.200 -0.090 0.000 1.010 122 S CB 0.513 63.667 63.200 -0.078 0.000 0.944 122 S HN 0.330 nan 8.310 nan 0.000 0.536 123 D N 0.765 121.139 120.400 -0.043 0.000 2.178 123 D HA -0.090 4.552 4.640 0.003 0.000 0.201 123 D C 1.722 178.005 176.300 -0.028 0.000 0.980 123 D CA 1.185 55.172 54.000 -0.023 0.000 0.842 123 D CB -0.274 40.522 40.800 -0.006 0.000 0.948 123 D HN 0.746 nan 8.370 nan 0.000 0.472 124 E N 1.353 121.532 120.200 -0.035 0.000 2.049 124 E HA -0.230 4.122 4.350 0.003 0.000 0.198 124 E C 1.971 178.546 176.600 -0.042 0.000 1.007 124 E CA 1.380 57.759 56.400 -0.035 0.000 0.809 124 E CB -0.341 29.336 29.700 -0.038 0.000 0.749 124 E HN 0.345 nan 8.360 nan 0.000 0.450 125 Q N -0.345 119.420 119.800 -0.059 0.000 2.084 125 Q HA -0.140 4.202 4.340 0.003 0.000 0.202 125 Q C 2.403 178.365 176.000 -0.063 0.000 0.978 125 Q CA 1.630 57.392 55.803 -0.068 0.000 0.844 125 Q CB -0.185 28.495 28.738 -0.097 0.000 0.898 125 Q HN 0.371 nan 8.270 nan 0.000 0.426 126 L N 0.561 121.744 121.223 -0.065 0.000 2.079 126 L HA -0.235 4.107 4.340 0.003 0.000 0.210 126 L C 2.494 179.356 176.870 -0.014 0.000 1.081 126 L CA 1.360 56.175 54.840 -0.042 0.000 0.752 126 L CB -0.465 41.584 42.059 -0.016 0.000 0.896 126 L HN 0.195 nan 8.230 nan 0.000 0.433 127 K N -0.335 120.057 120.400 -0.013 0.000 2.144 127 K HA -0.210 4.112 4.320 0.003 0.000 0.209 127 K C 1.840 178.435 176.600 -0.007 0.000 1.047 127 K CA 1.852 58.135 56.287 -0.007 0.000 0.927 127 K CB -0.204 32.290 32.500 -0.010 0.000 0.716 127 K HN 0.186 nan 8.250 nan 0.000 0.454 128 S N -1.286 114.405 115.700 -0.016 0.000 2.577 128 S HA 0.158 4.630 4.470 0.003 0.000 0.219 128 S C 0.843 175.436 174.600 -0.013 0.000 0.962 128 S CA 0.467 58.658 58.200 -0.015 0.000 0.921 128 S CB 1.072 64.260 63.200 -0.020 0.000 0.789 128 S HN 0.613 nan 8.310 nan 0.000 0.497 129 G N 1.073 109.867 108.800 -0.009 0.000 2.176 129 G HA2 -0.206 3.756 3.960 0.003 0.000 0.232 129 G HA3 -0.206 3.756 3.960 0.003 0.000 0.232 129 G C 0.134 175.030 174.900 -0.007 0.000 0.986 129 G CA 0.163 45.263 45.100 -0.000 0.000 0.643 129 G HN 0.479 nan 8.290 nan 0.000 0.522 130 T N 0.244 114.780 114.554 -0.031 0.000 2.887 130 T HA 0.795 5.147 4.350 0.003 0.000 0.288 130 T C -0.218 174.417 174.700 -0.109 0.000 1.021 130 T CA 0.338 62.407 62.100 -0.052 0.000 1.000 130 T CB 2.083 70.920 68.868 -0.051 0.000 1.034 130 T HN 1.490 nan 8.240 nan 0.000 0.467 131 A N 1.756 124.483 122.820 -0.155 0.000 2.335 131 A HA 0.744 5.065 4.320 0.003 0.000 0.304 131 A C -0.339 177.085 177.584 -0.267 0.000 1.118 131 A CA -0.698 51.148 52.037 -0.319 0.000 0.757 131 A CB 1.103 19.743 19.000 -0.600 0.000 1.188 131 A HN 0.655 nan 8.150 nan 0.000 0.460 132 S N 0.891 116.445 115.700 -0.243 0.000 2.454 132 S HA 0.623 5.095 4.470 0.003 0.000 0.306 132 S C -0.348 174.148 174.600 -0.174 0.000 1.100 132 S CA -0.505 57.586 58.200 -0.182 0.000 1.087 132 S CB 1.496 64.629 63.200 -0.112 0.000 1.019 132 S HN 0.629 nan 8.310 nan 0.000 0.480 133 V N 3.462 123.269 119.914 -0.177 0.000 2.459 133 V HA 0.587 4.709 4.120 0.003 0.000 0.295 133 V C -0.404 175.751 176.094 0.102 0.000 1.029 133 V CA -0.663 61.615 62.300 -0.037 0.000 0.874 133 V CB 1.688 33.464 31.823 -0.077 0.000 0.985 133 V HN 0.660 nan 8.190 nan 0.000 0.438 134 V N 3.319 123.471 119.914 0.397 0.000 2.604 134 V HA 0.477 4.599 4.120 0.003 0.000 0.305 134 V C -0.439 176.058 176.094 0.672 0.000 1.043 134 V CA -0.499 62.118 62.300 0.528 0.000 0.888 134 V CB 1.947 34.017 31.823 0.411 0.000 0.995 134 V HN 1.024 nan 8.190 nan 0.000 0.429 135 c N 6.544 125.506 118.600 0.602 0.000 2.369 135 c HA 0.808 5.379 4.570 0.003 0.000 0.322 135 c C -0.675 173.574 174.090 0.266 0.000 1.258 135 c CA -0.598 55.896 56.329 0.274 0.000 1.487 135 c CB 0.564 43.007 42.510 -0.113 0.000 2.165 135 c HN 0.845 nan 8.230 nan 0.000 0.483 136 L N 6.755 128.135 121.223 0.263 0.000 2.313 136 L HA 0.779 5.120 4.340 0.003 0.000 0.283 136 L C -1.302 175.723 176.870 0.259 0.000 1.013 136 L CA -0.124 54.914 54.840 0.329 0.000 0.816 136 L CB 1.324 43.676 42.059 0.488 0.000 1.236 136 L HN 0.577 nan 8.230 nan 0.000 0.419 137 L N 5.111 126.474 121.223 0.234 0.000 2.276 137 L HA 0.507 4.848 4.340 0.003 0.000 0.286 137 L C -0.379 176.736 176.870 0.408 0.000 1.024 137 L CA -0.074 54.888 54.840 0.204 0.000 0.826 137 L CB 1.055 43.125 42.059 0.019 0.000 1.211 137 L HN 0.681 nan 8.230 nan 0.000 0.422 138 N N 2.591 121.516 118.700 0.373 0.000 2.400 138 N HA 0.374 5.116 4.740 0.003 0.000 0.288 138 N C -0.542 175.134 175.510 0.276 0.000 1.024 138 N CA -0.268 52.979 53.050 0.327 0.000 0.894 138 N CB 0.663 39.361 38.487 0.352 0.000 1.173 138 N HN 0.412 nan 8.380 nan 0.000 0.487 139 N N 1.661 120.442 118.700 0.136 0.000 2.671 139 N HA -0.215 4.527 4.740 0.003 0.000 0.261 139 N C -1.503 174.063 175.510 0.094 0.000 1.053 139 N CA 1.013 54.086 53.050 0.038 0.000 0.732 139 N CB -1.497 37.023 38.487 0.056 0.000 0.887 139 N HN 0.496 nan 8.380 nan 0.000 0.546 140 F N -1.501 118.488 119.950 0.065 0.000 2.575 140 F HA 0.845 5.374 4.527 0.002 0.000 0.330 140 F C -0.296 175.647 175.800 0.238 0.000 1.056 140 F CA -1.409 56.592 58.000 0.001 0.000 0.964 140 F CB 1.400 40.207 39.000 -0.322 0.000 1.258 140 F HN 0.050 nan 8.300 nan 0.000 0.484 141 Y N 2.055 122.593 120.300 0.397 0.000 2.436 141 Y HA 0.478 5.030 4.550 0.003 0.000 0.327 141 Y C -2.986 173.228 175.900 0.524 0.000 1.138 141 Y CA -2.170 56.185 58.100 0.426 0.000 1.042 141 Y CB 2.303 40.892 38.460 0.214 0.000 1.302 141 Y HN 0.525 nan 8.280 nan 0.000 0.439 142 P HA 0.214 nan 4.420 nan 0.000 0.297 142 P C 0.056 177.319 177.300 -0.062 0.000 1.303 142 P CA -0.058 62.479 63.100 -0.938 0.000 0.753 142 P CB 1.177 32.449 31.700 -0.713 0.000 1.281 143 R N -0.587 119.770 120.500 -0.239 0.000 2.148 143 R HA -0.057 4.285 4.340 0.003 0.000 0.223 143 R C 0.159 176.499 176.300 0.065 0.000 1.088 143 R CA 0.873 56.809 56.100 -0.274 0.000 0.985 143 R CB -0.202 29.617 30.300 -0.802 0.000 0.880 143 R HN 0.481 nan 8.270 nan 0.000 0.451 144 E N 0.262 120.451 120.200 -0.018 0.000 2.324 144 E HA 0.296 4.648 4.350 0.003 0.000 0.271 144 E C -1.022 175.582 176.600 0.007 0.000 1.028 144 E CA 0.236 56.620 56.400 -0.027 0.000 0.890 144 E CB 1.572 31.220 29.700 -0.086 0.000 1.004 144 E HN 0.336 nan 8.360 nan 0.000 0.431 145 A N 3.495 126.301 122.820 -0.024 0.000 2.574 145 A HA 0.614 4.935 4.320 0.003 0.000 0.297 145 A C -1.252 176.272 177.584 -0.099 0.000 1.062 145 A CA -0.880 51.094 52.037 -0.106 0.000 0.686 145 A CB 1.530 20.304 19.000 -0.377 0.000 1.285 145 A HN 0.446 nan 8.150 nan 0.000 0.403 146 K N 1.627 121.960 120.400 -0.112 0.000 2.426 146 K HA 0.668 4.989 4.320 0.003 0.000 0.254 146 K C -1.703 174.822 176.600 -0.124 0.000 0.936 146 K CA -0.442 55.791 56.287 -0.089 0.000 0.801 146 K CB 1.892 34.350 32.500 -0.071 0.000 1.139 146 K HN 0.484 nan 8.250 nan 0.000 0.424 147 V N 4.594 124.438 119.914 -0.118 0.000 2.398 147 V HA 0.321 4.442 4.120 0.003 0.000 0.286 147 V C -0.615 175.377 176.094 -0.170 0.000 1.026 147 V CA -0.661 61.522 62.300 -0.195 0.000 0.868 147 V CB 1.500 33.199 31.823 -0.207 0.000 0.982 147 V HN 0.794 nan 8.190 nan 0.000 0.443 148 Q N 3.273 122.940 119.800 -0.221 0.000 2.340 148 Q HA 0.420 4.762 4.340 0.003 0.000 0.268 148 Q C -1.539 174.340 176.000 -0.200 0.000 1.031 148 Q CA -0.495 55.234 55.803 -0.124 0.000 0.804 148 Q CB 2.740 31.440 28.738 -0.064 0.000 1.286 148 Q HN 0.714 nan 8.270 nan 0.000 0.448 149 W N 2.292 123.592 121.300 -0.001 0.000 2.351 149 W HA 0.367 5.028 4.660 0.002 0.000 0.311 149 W C -0.007 176.495 176.519 -0.029 0.000 1.168 149 W CA -0.363 56.985 57.345 0.006 0.000 1.200 149 W CB 1.155 30.636 29.460 0.034 0.000 1.221 149 W HN 0.236 nan 8.180 nan 0.000 0.519 150 K N 2.423 122.952 120.400 0.215 0.000 2.378 150 K HA 0.636 4.958 4.320 0.003 0.000 0.252 150 K C -1.343 175.234 176.600 -0.037 0.000 0.931 150 K CA -1.063 55.255 56.287 0.050 0.000 0.794 150 K CB 2.492 34.980 32.500 -0.019 0.000 1.181 150 K HN 0.115 nan 8.250 nan 0.000 0.425 151 V N 3.046 122.853 119.914 -0.177 0.000 2.376 151 V HA 0.101 4.223 4.120 0.003 0.000 0.287 151 V C -0.560 175.292 176.094 -0.402 0.000 1.015 151 V CA -0.758 61.271 62.300 -0.450 0.000 0.834 151 V CB 1.233 32.741 31.823 -0.526 0.000 1.001 151 V HN 0.860 nan 8.190 nan 0.000 0.428 152 D N 4.272 124.452 120.400 -0.366 0.000 2.704 152 D HA -0.247 4.395 4.640 0.003 0.000 0.232 152 D C 0.972 177.190 176.300 -0.138 0.000 1.183 152 D CA 1.405 55.286 54.000 -0.199 0.000 0.647 152 D CB -0.879 39.855 40.800 -0.109 0.000 1.013 152 D HN 1.010 nan 8.370 nan 0.000 0.415 153 N N -2.456 116.167 118.700 -0.128 0.000 2.857 153 N HA -0.284 4.458 4.740 0.003 0.000 0.242 153 N C 0.197 175.662 175.510 -0.075 0.000 0.983 153 N CA 1.027 54.026 53.050 -0.085 0.000 0.934 153 N CB -0.590 37.859 38.487 -0.063 0.000 1.115 153 N HN 0.522 nan 8.380 nan 0.000 0.593 154 A N 0.798 123.558 122.820 -0.100 0.000 2.396 154 A HA 0.450 4.771 4.320 0.003 0.000 0.279 154 A C 0.224 177.774 177.584 -0.056 0.000 1.165 154 A CA -0.234 51.754 52.037 -0.081 0.000 0.824 154 A CB 0.366 19.301 19.000 -0.110 0.000 1.100 154 A HN 0.280 nan 8.150 nan 0.000 0.516 155 L N 3.020 124.227 121.223 -0.026 0.000 2.462 155 L HA 0.134 4.475 4.340 0.003 0.000 0.272 155 L C 0.223 177.105 176.870 0.019 0.000 1.166 155 L CA 0.722 55.565 54.840 0.005 0.000 0.880 155 L CB 0.316 42.377 42.059 0.003 0.000 1.142 155 L HN 0.683 nan 8.230 nan 0.000 0.473 156 Q N 3.407 123.245 119.800 0.064 0.000 2.227 156 Q HA 0.609 4.951 4.340 0.003 0.000 0.245 156 Q C -0.505 175.543 176.000 0.078 0.000 0.926 156 Q CA -0.255 55.588 55.803 0.067 0.000 0.895 156 Q CB 1.705 30.509 28.738 0.110 0.000 1.230 156 Q HN 0.812 nan 8.270 nan 0.000 0.450 157 S N -2.170 113.562 115.700 0.052 0.000 2.550 157 S HA 0.673 5.144 4.470 0.003 0.000 0.270 157 S C 0.480 175.103 174.600 0.038 0.000 1.145 157 S CA -0.183 58.049 58.200 0.054 0.000 0.852 157 S CB 1.713 64.938 63.200 0.041 0.000 1.119 157 S HN 0.911 nan 8.310 nan 0.000 0.465 158 G N 1.885 110.709 108.800 0.041 0.000 2.212 158 G HA2 -0.323 3.639 3.960 0.003 0.000 0.266 158 G HA3 -0.323 3.639 3.960 0.003 0.000 0.266 158 G C 0.207 175.117 174.900 0.017 0.000 0.978 158 G CA 0.620 45.737 45.100 0.028 0.000 0.632 158 G HN 1.511 nan 8.290 nan 0.000 0.537 159 N N 0.056 118.761 118.700 0.007 0.000 2.282 159 N HA 0.377 5.118 4.740 0.003 0.000 0.240 159 N C 0.185 175.660 175.510 -0.059 0.000 1.182 159 N CA 0.607 53.642 53.050 -0.025 0.000 0.874 159 N CB 0.301 38.766 38.487 -0.037 0.000 1.126 159 N HN 0.918 nan 8.380 nan 0.000 0.516 160 S N -1.008 114.687 115.700 -0.008 0.000 2.570 160 S HA 0.626 5.097 4.470 0.003 0.000 0.286 160 S C -0.875 173.767 174.600 0.071 0.000 1.099 160 S CA -0.729 57.478 58.200 0.012 0.000 0.913 160 S CB 2.429 65.684 63.200 0.091 0.000 1.085 160 S HN 0.148 nan 8.310 nan 0.000 0.480 161 Q N 0.556 120.408 119.800 0.087 0.000 2.423 161 Q HA 0.594 4.936 4.340 0.003 0.000 0.278 161 Q C -1.262 174.820 176.000 0.135 0.000 1.097 161 Q CA -0.817 55.042 55.803 0.094 0.000 0.809 161 Q CB 2.645 31.419 28.738 0.061 0.000 1.391 161 Q HN 0.908 nan 8.270 nan 0.000 0.428 162 E N -0.430 119.844 120.200 0.124 0.000 2.429 162 E HA 0.750 5.102 4.350 0.003 0.000 0.276 162 E C -1.372 175.296 176.600 0.114 0.000 0.953 162 E CA -0.862 55.622 56.400 0.140 0.000 0.787 162 E CB 2.100 31.891 29.700 0.152 0.000 1.307 162 E HN 0.547 nan 8.360 nan 0.000 0.458 163 S N 0.079 115.854 115.700 0.124 0.000 2.579 163 S HA 0.686 5.158 4.470 0.003 0.000 0.272 163 S C -1.190 173.491 174.600 0.134 0.000 1.141 163 S CA -0.742 57.524 58.200 0.111 0.000 0.843 163 S CB 1.651 64.905 63.200 0.090 0.000 1.122 163 S HN 0.440 nan 8.310 nan 0.000 0.468 164 V N 1.976 121.967 119.914 0.128 0.000 2.735 164 V HA 0.690 4.811 4.120 0.003 0.000 0.310 164 V C 0.535 176.714 176.094 0.141 0.000 1.061 164 V CA -0.464 61.929 62.300 0.156 0.000 0.913 164 V CB 2.000 33.914 31.823 0.151 0.000 1.005 164 V HN 1.193 nan 8.190 nan 0.000 0.428 165 T N 0.538 115.178 114.554 0.143 0.000 2.849 165 T HA 0.425 4.776 4.350 0.003 0.000 0.284 165 T C -0.051 174.742 174.700 0.155 0.000 1.004 165 T CA -0.710 61.454 62.100 0.108 0.000 1.021 165 T CB 0.907 69.807 68.868 0.055 0.000 1.013 165 T HN 0.568 nan 8.240 nan 0.000 0.527 166 E N 0.954 121.212 120.200 0.096 0.000 2.390 166 E HA 0.051 4.402 4.350 0.003 0.000 0.261 166 E C 0.275 176.851 176.600 -0.041 0.000 1.076 166 E CA -0.198 56.260 56.400 0.098 0.000 0.905 166 E CB 0.471 30.205 29.700 0.057 0.000 0.984 166 E HN 0.744 nan 8.360 nan 0.000 0.427 167 Q N 1.544 121.254 119.800 -0.150 0.000 2.283 167 Q HA -0.113 4.229 4.340 0.003 0.000 0.301 167 Q C -0.565 175.244 176.000 -0.319 0.000 1.063 167 Q CA 0.276 55.720 55.803 -0.599 0.000 0.952 167 Q CB 0.379 28.811 28.738 -0.511 0.000 1.166 167 Q HN 0.332 nan 8.270 nan 0.000 0.381 168 D N 1.238 121.436 120.400 -0.338 0.000 2.424 168 D HA -0.026 4.616 4.640 0.003 0.000 0.244 168 D C 0.813 177.012 176.300 -0.169 0.000 1.134 168 D CA 0.493 54.374 54.000 -0.198 0.000 0.881 168 D CB 0.887 41.581 40.800 -0.177 0.000 1.191 168 D HN 0.586 nan 8.370 nan 0.000 0.445 169 S N 2.696 118.327 115.700 -0.114 0.000 2.481 169 S HA -0.085 4.387 4.470 0.003 0.000 0.231 169 S C 1.303 175.842 174.600 -0.103 0.000 0.996 169 S CA 0.638 58.779 58.200 -0.098 0.000 0.942 169 S CB 0.062 63.227 63.200 -0.058 0.000 0.768 169 S HN 0.470 nan 8.310 nan 0.000 0.520 170 K N 1.076 121.416 120.400 -0.100 0.000 2.240 170 K HA 0.100 4.422 4.320 0.003 0.000 0.202 170 K C 1.190 177.726 176.600 -0.107 0.000 1.053 170 K CA 1.011 57.245 56.287 -0.090 0.000 0.973 170 K CB 0.092 32.553 32.500 -0.066 0.000 0.924 170 K HN 0.503 nan 8.250 nan 0.000 0.477 171 D N -1.196 119.133 120.400 -0.120 0.000 2.398 171 D HA 0.082 4.723 4.640 0.003 0.000 0.210 171 D C -0.171 176.025 176.300 -0.174 0.000 1.094 171 D CA -0.012 53.914 54.000 -0.124 0.000 0.839 171 D CB 0.602 41.350 40.800 -0.087 0.000 0.963 171 D HN -0.100 nan 8.370 nan 0.000 0.506 172 S N -0.927 114.640 115.700 -0.222 0.000 3.476 172 S HA -0.185 4.287 4.470 0.003 0.000 0.309 172 S C 0.567 174.980 174.600 -0.311 0.000 1.222 172 S CA 1.095 59.115 58.200 -0.299 0.000 0.922 172 S CB -2.610 60.387 63.200 -0.339 0.000 1.023 172 S HN 0.859 nan 8.310 nan 0.000 0.591 173 T N -1.362 113.024 114.554 -0.279 0.000 2.923 173 T HA 0.766 5.118 4.350 0.003 0.000 0.281 173 T C -0.321 174.056 174.700 -0.538 0.000 0.995 173 T CA -0.622 61.336 62.100 -0.237 0.000 0.985 173 T CB 1.079 69.875 68.868 -0.120 0.000 1.114 173 T HN 0.166 nan 8.240 nan 0.000 0.548 174 Y N -0.770 119.288 120.300 -0.404 0.000 2.549 174 Y HA 0.673 5.225 4.550 0.003 0.000 0.339 174 Y C 0.458 175.871 175.900 -0.813 0.000 1.053 174 Y CA -0.860 56.898 58.100 -0.571 0.000 1.105 174 Y CB 2.599 40.648 38.460 -0.685 0.000 1.258 174 Y HN 0.781 nan 8.280 nan 0.000 0.478 175 S N 1.631 117.203 115.700 -0.213 0.000 2.595 175 S HA 0.732 5.203 4.470 0.003 0.000 0.281 175 S C -1.762 172.988 174.600 0.250 0.000 1.117 175 S CA -0.804 57.420 58.200 0.040 0.000 0.873 175 S CB 2.042 65.294 63.200 0.087 0.000 1.108 175 S HN 0.578 nan 8.310 nan 0.000 0.477 176 L N 1.354 122.831 121.223 0.424 0.000 2.422 176 L HA 0.817 5.158 4.340 0.003 0.000 0.264 176 L C -0.979 176.044 176.870 0.255 0.000 0.984 176 L CA -0.145 54.895 54.840 0.333 0.000 0.819 176 L CB 2.113 44.403 42.059 0.384 0.000 1.330 176 L HN 0.677 nan 8.230 nan 0.000 0.410 177 S N 2.297 118.124 115.700 0.211 0.000 2.502 177 S HA 0.683 5.154 4.470 0.003 0.000 0.304 177 S C -1.148 173.585 174.600 0.220 0.000 1.097 177 S CA -0.379 57.952 58.200 0.217 0.000 1.045 177 S CB 1.699 65.010 63.200 0.185 0.000 1.019 177 S HN 0.688 nan 8.310 nan 0.000 0.481 178 S N 2.819 118.688 115.700 0.282 0.000 2.500 178 S HA 0.734 5.206 4.470 0.003 0.000 0.301 178 S C -1.028 173.847 174.600 0.459 0.000 1.092 178 S CA -0.379 58.040 58.200 0.366 0.000 1.030 178 S CB 1.360 64.817 63.200 0.427 0.000 1.031 178 S HN 0.740 nan 8.310 nan 0.000 0.483 179 T N 4.721 119.451 114.554 0.293 0.000 2.809 179 T HA 0.432 4.783 4.350 0.003 0.000 0.284 179 T C -0.913 173.721 174.700 -0.110 0.000 0.992 179 T CA -0.402 61.769 62.100 0.119 0.000 0.957 179 T CB 1.051 69.954 68.868 0.058 0.000 0.942 179 T HN 0.521 nan 8.240 nan 0.000 0.439 180 L N 4.067 124.986 121.223 -0.506 0.000 2.276 180 L HA 0.563 4.905 4.340 0.003 0.000 0.286 180 L C -0.159 176.495 176.870 -0.360 0.000 1.061 180 L CA 0.310 54.727 54.840 -0.704 0.000 0.807 180 L CB 0.868 42.066 42.059 -1.434 0.000 1.177 180 L HN 0.588 nan 8.230 nan 0.000 0.429 181 T N 6.694 121.117 114.554 -0.218 0.000 2.779 181 T HA 0.721 5.073 4.350 0.003 0.000 0.280 181 T C -0.523 174.126 174.700 -0.086 0.000 0.987 181 T CA -0.337 61.683 62.100 -0.133 0.000 0.966 181 T CB 0.826 69.644 68.868 -0.084 0.000 0.933 181 T HN 0.465 nan 8.240 nan 0.000 0.442 182 L N 1.758 122.945 121.223 -0.060 0.000 2.424 182 L HA 0.598 4.939 4.340 0.003 0.000 0.258 182 L C 0.514 177.396 176.870 0.019 0.000 0.995 182 L CA -1.313 53.535 54.840 0.012 0.000 0.821 182 L CB 2.159 44.276 42.059 0.096 0.000 1.383 182 L HN 0.686 nan 8.230 nan 0.000 0.410 183 S N -0.177 115.552 115.700 0.048 0.000 2.573 183 S HA 0.072 4.544 4.470 0.003 0.000 0.277 183 S C 0.884 175.538 174.600 0.090 0.000 1.346 183 S CA -0.277 57.952 58.200 0.048 0.000 1.034 183 S CB 1.127 64.357 63.200 0.051 0.000 0.879 183 S HN 0.820 nan 8.310 nan 0.000 0.528 184 K N 1.497 121.940 120.400 0.071 0.000 2.063 184 K HA -0.179 4.142 4.320 0.003 0.000 0.208 184 K C 2.253 178.945 176.600 0.153 0.000 1.048 184 K CA 1.407 57.765 56.287 0.119 0.000 0.928 184 K CB -0.937 31.606 32.500 0.072 0.000 0.713 184 K HN 0.798 nan 8.250 nan 0.000 0.442 185 A N 1.881 124.760 122.820 0.098 0.000 1.859 185 A HA -0.249 4.072 4.320 0.003 0.000 0.217 185 A C 1.747 179.389 177.584 0.097 0.000 1.198 185 A CA 2.305 54.389 52.037 0.078 0.000 0.629 185 A CB -0.839 18.192 19.000 0.052 0.000 0.830 185 A HN 0.434 nan 8.150 nan 0.000 0.446 186 D N -1.919 118.561 120.400 0.132 0.000 2.097 186 D HA -0.155 4.487 4.640 0.003 0.000 0.195 186 D C 1.717 178.200 176.300 0.304 0.000 0.989 186 D CA 1.600 55.716 54.000 0.193 0.000 0.827 186 D CB -0.588 40.331 40.800 0.198 0.000 0.966 186 D HN 0.567 nan 8.370 nan 0.000 0.456 187 Y N 1.712 122.118 120.300 0.177 0.000 2.151 187 Y HA -0.226 4.325 4.550 0.002 0.000 0.284 187 Y C 1.860 177.897 175.900 0.229 0.000 1.166 187 Y CA 1.731 59.961 58.100 0.216 0.000 1.163 187 Y CB -0.162 38.331 38.460 0.054 0.000 0.974 187 Y HN 0.026 nan 8.280 nan 0.000 0.511 188 E N -0.494 119.752 120.200 0.076 0.000 2.427 188 E HA -0.105 4.246 4.350 0.003 0.000 0.196 188 E C 1.775 178.321 176.600 -0.091 0.000 1.028 188 E CA 0.367 56.737 56.400 -0.050 0.000 0.864 188 E CB 0.018 29.734 29.700 0.028 0.000 0.813 188 E HN 0.476 nan 8.360 nan 0.000 0.514 189 K N -0.033 120.291 120.400 -0.127 0.000 2.439 189 K HA -0.006 4.316 4.320 0.003 0.000 0.197 189 K C 0.404 176.653 176.600 -0.586 0.000 1.041 189 K CA 0.617 56.681 56.287 -0.370 0.000 0.970 189 K CB 0.194 32.390 32.500 -0.507 0.000 0.773 189 K HN 0.155 nan 8.250 nan 0.000 0.479 190 H N -1.132 117.912 119.070 -0.043 0.000 2.834 190 H HA 0.188 4.746 4.556 0.003 0.000 0.369 190 H C 0.374 175.645 175.328 -0.095 0.000 1.174 190 H CA -0.552 55.434 56.048 -0.104 0.000 1.165 190 H CB 2.206 31.851 29.762 -0.196 0.000 1.820 190 H HN -0.192 nan 8.280 nan 0.000 0.558 191 K N 0.602 120.990 120.400 -0.020 0.000 2.266 191 K HA 0.190 4.512 4.320 0.003 0.000 0.209 191 K C -0.225 176.336 176.600 -0.065 0.000 1.065 191 K CA 0.360 56.637 56.287 -0.016 0.000 0.946 191 K CB 0.639 33.126 32.500 -0.023 0.000 1.069 191 K HN 0.202 nan 8.250 nan 0.000 0.472 192 V N 2.642 122.413 119.914 -0.239 0.000 2.407 192 V HA 0.276 4.398 4.120 0.003 0.000 0.278 192 V C -1.188 174.582 176.094 -0.540 0.000 1.037 192 V CA -0.602 61.539 62.300 -0.265 0.000 0.900 192 V CB 0.723 32.444 31.823 -0.169 0.000 0.983 192 V HN 0.155 nan 8.190 nan 0.000 0.459 193 Y N 2.896 122.938 120.300 -0.430 0.000 2.328 193 Y HA 0.751 5.303 4.550 0.003 0.000 0.336 193 Y C 0.308 176.077 175.900 -0.217 0.000 0.960 193 Y CA -0.407 57.470 58.100 -0.372 0.000 1.134 193 Y CB 2.075 40.106 38.460 -0.714 0.000 1.166 193 Y HN 0.752 nan 8.280 nan 0.000 0.464 194 A N 1.968 124.852 122.820 0.106 0.000 2.449 194 A HA 0.674 4.996 4.320 0.003 0.000 0.302 194 A C -1.584 175.999 177.584 -0.001 0.000 1.048 194 A CA -0.735 51.328 52.037 0.044 0.000 0.708 194 A CB 1.134 20.110 19.000 -0.040 0.000 1.274 194 A HN 0.828 nan 8.150 nan 0.000 0.410 195 c N 1.980 120.449 118.600 -0.219 0.000 2.319 195 c HA 0.709 5.280 4.570 0.003 0.000 0.323 195 c C -0.278 173.604 174.090 -0.348 0.000 1.277 195 c CA -0.347 55.641 56.329 -0.568 0.000 1.517 195 c CB -0.002 42.017 42.510 -0.818 0.000 2.206 195 c HN 0.891 nan 8.230 nan 0.000 0.486 196 E N 4.551 124.565 120.200 -0.309 0.000 2.151 196 E HA 0.593 4.945 4.350 0.003 0.000 0.275 196 E C -1.397 175.072 176.600 -0.219 0.000 0.936 196 E CA -0.293 55.981 56.400 -0.209 0.000 0.777 196 E CB 1.646 31.259 29.700 -0.145 0.000 1.108 196 E HN 0.641 nan 8.360 nan 0.000 0.401 197 V N 3.918 123.717 119.914 -0.190 0.000 2.448 197 V HA 0.323 4.444 4.120 0.003 0.000 0.295 197 V C -0.225 175.788 176.094 -0.135 0.000 1.025 197 V CA -0.609 61.579 62.300 -0.187 0.000 0.859 197 V CB 1.982 33.675 31.823 -0.216 0.000 0.988 197 V HN 0.706 nan 8.190 nan 0.000 0.431 198 T N 4.887 119.370 114.554 -0.118 0.000 2.779 198 T HA 0.573 4.925 4.350 0.003 0.000 0.280 198 T C -0.868 173.804 174.700 -0.047 0.000 0.987 198 T CA -0.296 61.756 62.100 -0.079 0.000 0.966 198 T CB 0.456 69.277 68.868 -0.079 0.000 0.933 198 T HN 0.776 nan 8.240 nan 0.000 0.442 199 H N 1.792 120.778 119.070 -0.141 0.000 3.079 199 H HA 0.188 4.745 4.556 0.003 0.000 0.356 199 H C 0.462 175.741 175.328 -0.081 0.000 1.221 199 H CA -0.438 55.525 56.048 -0.142 0.000 1.185 199 H CB 1.911 31.550 29.762 -0.206 0.000 1.882 199 H HN 0.652 nan 8.280 nan 0.000 0.543 200 Q N 2.296 121.733 119.800 -0.606 0.000 2.197 200 Q HA -0.102 4.240 4.340 0.003 0.000 0.207 200 Q C 1.415 177.375 176.000 -0.066 0.000 0.984 200 Q CA 1.966 57.578 55.803 -0.318 0.000 0.869 200 Q CB -0.142 28.368 28.738 -0.381 0.000 0.906 200 Q HN 0.810 nan 8.270 nan 0.000 0.426 201 G N -0.251 108.657 108.800 0.180 0.000 2.744 201 G HA2 0.085 4.046 3.960 0.003 0.000 0.211 201 G HA3 0.085 4.046 3.960 0.003 0.000 0.211 201 G C 0.255 175.235 174.900 0.133 0.000 1.143 201 G CA -0.142 45.098 45.100 0.234 0.000 0.788 201 G HN 0.152 nan 8.290 nan 0.000 0.534 202 L N 1.526 122.810 121.223 0.103 0.000 2.287 202 L HA 0.215 4.557 4.340 0.003 0.000 0.287 202 L C 1.717 178.591 176.870 0.006 0.000 1.022 202 L CA -0.556 54.305 54.840 0.036 0.000 0.814 202 L CB 1.953 44.021 42.059 0.015 0.000 1.217 202 L HN 0.164 nan 8.230 nan 0.000 0.420 203 S N 0.867 116.568 115.700 0.000 0.000 2.400 203 S HA -0.092 4.379 4.470 0.003 0.000 0.232 203 S C 0.740 175.329 174.600 -0.018 0.000 1.025 203 S CA 0.791 58.986 58.200 -0.008 0.000 0.993 203 S CB -0.269 62.927 63.200 -0.007 0.000 0.808 203 S HN 0.733 nan 8.310 nan 0.000 0.478 204 S N -0.239 115.447 115.700 -0.023 0.000 2.570 204 S HA 0.673 5.144 4.470 0.003 0.000 0.270 204 S C -3.546 171.030 174.600 -0.041 0.000 1.149 204 S CA -1.727 56.454 58.200 -0.032 0.000 0.837 204 S CB 0.864 64.046 63.200 -0.031 0.000 1.124 204 S HN 0.017 nan 8.310 nan 0.000 0.465 205 P HA 0.245 nan 4.420 nan 0.000 0.266 205 P C -0.401 176.854 177.300 -0.074 0.000 1.195 205 P CA -0.386 62.674 63.100 -0.066 0.000 0.768 205 P CB 0.272 31.930 31.700 -0.070 0.000 0.838 206 V N 0.393 120.251 119.914 -0.093 0.000 2.483 206 V HA 0.669 4.791 4.120 0.003 0.000 0.295 206 V C -0.214 175.805 176.094 -0.125 0.000 1.035 206 V CA -0.255 61.982 62.300 -0.104 0.000 0.896 206 V CB 1.652 33.405 31.823 -0.117 0.000 0.986 206 V HN 0.408 nan 8.190 nan 0.000 0.447 207 T N 4.909 119.396 114.554 -0.111 0.000 2.807 207 T HA 0.563 4.915 4.350 0.003 0.000 0.279 207 T C -0.531 174.105 174.700 -0.107 0.000 0.993 207 T CA -0.691 61.340 62.100 -0.116 0.000 0.970 207 T CB 1.370 70.183 68.868 -0.091 0.000 0.950 207 T HN 0.742 nan 8.240 nan 0.000 0.441 208 K N 2.323 122.654 120.400 -0.116 0.000 2.270 208 K HA 0.757 5.079 4.320 0.003 0.000 0.255 208 K C -0.425 176.170 176.600 -0.009 0.000 0.936 208 K CA -0.716 55.528 56.287 -0.073 0.000 0.809 208 K CB 2.080 34.515 32.500 -0.109 0.000 1.131 208 K HN 0.811 nan 8.250 nan 0.000 0.427 209 S N 1.093 116.823 115.700 0.050 0.000 2.607 209 S HA 0.826 5.297 4.470 0.003 0.000 0.273 209 S C -0.829 173.895 174.600 0.206 0.000 1.148 209 S CA -0.937 57.309 58.200 0.076 0.000 0.833 209 S CB 1.204 64.402 63.200 -0.002 0.000 1.130 209 S HN 0.503 nan 8.310 nan 0.000 0.470 210 F N -0.778 119.262 119.950 0.150 0.000 2.643 210 F HA 0.754 5.283 4.527 0.003 0.000 0.314 210 F C -1.302 174.608 175.800 0.184 0.000 1.096 210 F CA -1.203 56.885 58.000 0.146 0.000 0.953 210 F CB 0.974 40.065 39.000 0.152 0.000 1.345 210 F HN 0.610 nan 8.300 nan 0.000 0.468 211 N N 1.249 120.142 118.700 0.322 0.000 2.425 211 N HA 0.320 5.062 4.740 0.003 0.000 0.268 211 N C -1.125 174.622 175.510 0.395 0.000 0.991 211 N CA -1.020 52.165 53.050 0.225 0.000 0.931 211 N CB 1.583 40.152 38.487 0.138 0.000 1.130 211 N HN 0.589 nan 8.380 nan 0.000 0.493 212 R N 1.912 122.624 120.500 0.355 0.000 2.522 212 R HA 0.152 4.494 4.340 0.003 0.000 0.284 212 R C 0.803 177.200 176.300 0.162 0.000 1.032 212 R CA 1.210 57.484 56.100 0.291 0.000 1.049 212 R CB -0.088 30.226 30.300 0.022 0.000 0.956 212 R HN 0.914 nan 8.270 nan 0.000 0.422 213 G N 3.703 112.594 108.800 0.152 0.000 2.491 213 G HA2 -0.242 3.720 3.960 0.003 0.000 0.203 213 G HA3 -0.242 3.720 3.960 0.003 0.000 0.203 213 G C 0.537 175.496 174.900 0.098 0.000 1.052 213 G CA 0.158 45.317 45.100 0.099 0.000 0.675 213 G HN 0.665 nan 8.290 nan 0.000 0.504 214 E N -0.143 120.132 120.200 0.125 0.000 2.479 214 E HA 0.377 4.729 4.350 0.003 0.000 0.193 214 E C 0.568 177.234 176.600 0.109 0.000 1.049 214 E CA 0.551 57.016 56.400 0.108 0.000 0.870 214 E CB 0.531 30.298 29.700 0.112 0.000 0.944 214 E HN 0.539 nan 8.360 nan 0.000 0.492 215 C N 0.000 119.379 119.300 0.132 0.000 2.653 215 C HA 0.000 4.462 4.460 0.003 0.000 0.325 215 C CA 0.000 59.055 59.018 0.061 0.000 1.963 215 C CB 0.000 27.740 27.740 0.000 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568