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 1n8r_1_S DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.834 174.900 -0.110 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 2 I N -1.666 118.810 120.570 -0.158 0.000 3.322 2 I HA 0.795 4.965 4.170 0.000 0.000 0.296 2 I C 0.085 176.076 176.117 -0.211 0.000 1.101 2 I CA -0.461 60.704 61.300 -0.225 0.000 1.166 2 I CB 1.326 39.097 38.000 -0.381 0.000 1.475 2 I HN 0.390 nan 8.210 nan 0.000 0.665 3 S N -0.301 115.267 115.700 -0.221 0.000 2.627 3 S HA 0.493 4.963 4.470 0.000 0.000 0.283 3 S C -1.225 173.261 174.600 -0.189 0.000 1.127 3 S CA -0.467 57.639 58.200 -0.156 0.000 0.863 3 S CB 1.252 64.422 63.200 -0.049 0.000 1.121 3 S HN 0.457 nan 8.310 nan 0.000 0.479 4 Y N 2.135 122.411 120.300 -0.040 0.000 2.544 4 Y HA 0.072 4.622 4.550 0.000 0.000 0.330 4 Y C 1.899 177.770 175.900 -0.049 0.000 1.136 4 Y CA -0.038 58.047 58.100 -0.025 0.000 1.417 4 Y CB 0.310 38.760 38.460 -0.018 0.000 1.229 4 Y HN 0.766 nan 8.280 nan 0.000 0.532 5 S N 0.455 116.197 115.700 0.069 0.000 2.603 5 S HA 0.176 4.646 4.470 0.000 0.000 0.220 5 S C 0.156 174.718 174.600 -0.063 0.000 0.967 5 S CA -0.178 58.029 58.200 0.012 0.000 0.920 5 S CB -0.246 62.990 63.200 0.060 0.000 0.773 5 S HN 0.263 nan 8.310 nan 0.000 0.529 6 V N 2.002 121.847 119.914 -0.115 0.000 2.588 6 V HA 0.352 4.472 4.120 0.000 0.000 0.304 6 V C -0.281 175.760 176.094 -0.089 0.000 1.042 6 V CA -1.081 61.107 62.300 -0.187 0.000 0.877 6 V CB 1.867 33.419 31.823 -0.452 0.000 0.996 6 V HN 0.317 nan 8.190 nan 0.000 0.425 7 E N 2.642 122.798 120.200 -0.073 0.000 2.392 7 E HA 0.516 4.866 4.350 0.000 0.000 0.264 7 E C -0.130 176.426 176.600 -0.075 0.000 1.024 7 E CA -0.042 56.323 56.400 -0.059 0.000 0.903 7 E CB 1.148 30.823 29.700 -0.043 0.000 0.963 7 E HN 0.829 nan 8.360 nan 0.000 0.432 8 A N 3.286 126.053 122.820 -0.088 0.000 2.381 8 A HA 0.157 4.477 4.320 0.000 0.000 0.299 8 A C -0.930 176.610 177.584 -0.074 0.000 1.049 8 A CA -0.835 51.146 52.037 -0.094 0.000 0.715 8 A CB 1.261 20.171 19.000 -0.149 0.000 1.222 8 A HN 0.607 nan 8.150 nan 0.000 0.428 9 D N 4.788 125.160 120.400 -0.048 0.000 2.358 9 D HA 0.141 4.781 4.640 0.000 0.000 0.258 9 D C -1.192 175.100 176.300 -0.012 0.000 1.223 9 D CA -1.350 52.636 54.000 -0.023 0.000 0.886 9 D CB 1.332 42.128 40.800 -0.006 0.000 1.120 9 D HN 0.276 nan 8.370 nan 0.000 0.482 10 P HA -0.131 nan 4.420 nan 0.000 0.221 10 P C 0.527 177.895 177.300 0.113 0.000 1.145 10 P CA 0.811 63.927 63.100 0.027 0.000 0.795 10 P CB 0.557 32.266 31.700 0.014 0.000 0.775 11 D N -0.356 120.107 120.400 0.106 0.000 2.277 11 D HA -0.031 4.609 4.640 0.000 0.000 0.208 11 D C 1.336 177.816 176.300 0.299 0.000 0.962 11 D CA 1.530 55.622 54.000 0.153 0.000 0.865 11 D CB -0.083 40.760 40.800 0.072 0.000 0.939 11 D HN 0.337 nan 8.370 nan 0.000 0.510 12 T N -2.601 112.083 114.554 0.218 0.000 3.339 12 T HA 0.287 4.637 4.350 0.000 0.000 0.292 12 T C 0.164 174.825 174.700 -0.065 0.000 1.012 12 T CA -0.471 61.754 62.100 0.207 0.000 0.937 12 T CB 0.637 69.569 68.868 0.107 0.000 1.164 12 T HN -0.279 nan 8.240 nan 0.000 0.509 13 T N 1.624 116.085 114.554 -0.155 0.000 2.933 13 T HA 0.743 5.093 4.350 0.000 0.000 0.305 13 T C -1.534 172.954 174.700 -0.354 0.000 1.092 13 T CA -0.477 61.459 62.100 -0.273 0.000 1.008 13 T CB 1.749 70.536 68.868 -0.135 0.000 1.102 13 T HN 0.518 nan 8.240 nan 0.000 0.469 14 A N 3.329 125.941 122.820 -0.347 0.000 2.343 14 A HA 0.809 5.129 4.320 0.000 0.000 0.308 14 A C -0.581 176.930 177.584 -0.122 0.000 1.092 14 A CA -0.752 51.144 52.037 -0.234 0.000 0.751 14 A CB 1.018 19.849 19.000 -0.282 0.000 1.203 14 A HN 0.721 nan 8.150 nan 0.000 0.452 15 K N 0.495 120.846 120.400 -0.081 0.000 2.238 15 K HA 0.885 5.205 4.320 0.000 0.000 0.239 15 K C -0.530 176.126 176.600 0.092 0.000 0.987 15 K CA -0.562 55.712 56.287 -0.023 0.000 0.857 15 K CB 2.420 34.786 32.500 -0.222 0.000 1.154 15 K HN 1.042 nan 8.250 nan 0.000 0.439 16 A N 1.548 124.496 122.820 0.214 0.000 2.599 16 A HA 0.649 4.969 4.320 0.000 0.000 0.294 16 A C -1.571 176.083 177.584 0.117 0.000 1.055 16 A CA -0.766 51.358 52.037 0.145 0.000 0.683 16 A CB 1.273 20.312 19.000 0.065 0.000 1.278 16 A HN 0.604 nan 8.150 nan 0.000 0.412 17 M N 1.427 121.045 119.600 0.029 0.000 2.520 17 M HA 0.509 4.989 4.480 0.000 0.000 0.283 17 M C -1.534 174.720 176.300 -0.077 0.000 1.237 17 M CA -0.325 54.938 55.300 -0.063 0.000 0.885 17 M CB 2.345 34.864 32.600 -0.134 0.000 1.727 17 M HN 0.597 nan 8.290 nan 0.000 0.468 18 L N 2.116 123.273 121.223 -0.110 0.000 2.334 18 L HA 0.664 5.004 4.340 0.000 0.000 0.276 18 L C -0.474 176.348 176.870 -0.081 0.000 1.014 18 L CA -1.028 53.751 54.840 -0.102 0.000 0.815 18 L CB 1.487 43.456 42.059 -0.151 0.000 1.268 18 L HN 0.543 nan 8.230 nan 0.000 0.428 19 R N 2.144 122.608 120.500 -0.060 0.000 2.480 19 R HA 0.266 4.606 4.340 0.000 0.000 0.306 19 R C -0.334 175.942 176.300 -0.040 0.000 0.958 19 R CA -0.679 55.389 56.100 -0.053 0.000 0.861 19 R CB 1.553 31.824 30.300 -0.048 0.000 1.171 19 R HN 0.655 nan 8.270 nan 0.000 0.445 20 E N 1.387 121.563 120.200 -0.039 0.000 2.328 20 E HA -0.238 4.112 4.350 0.000 0.000 0.233 20 E C -0.372 176.215 176.600 -0.022 0.000 1.219 20 E CA 0.705 57.085 56.400 -0.033 0.000 0.717 20 E CB -0.428 29.253 29.700 -0.032 0.000 1.210 20 E HN 0.227 nan 8.360 nan 0.000 0.381 21 R N 0.874 121.366 120.500 -0.015 0.000 2.491 21 R HA 0.134 4.474 4.340 0.000 0.000 0.283 21 R C 0.478 176.782 176.300 0.007 0.000 1.072 21 R CA 0.156 56.255 56.100 -0.001 0.000 1.048 21 R CB 0.376 30.680 30.300 0.006 0.000 0.983 21 R HN 0.294 nan 8.270 nan 0.000 0.450 22 Q N 4.109 123.913 119.800 0.007 0.000 2.441 22 Q HA 0.326 4.666 4.340 0.000 0.000 0.234 22 Q C 0.070 176.080 176.000 0.017 0.000 1.078 22 Q CA 0.040 55.844 55.803 0.003 0.000 0.907 22 Q CB 0.539 29.276 28.738 -0.001 0.000 1.269 22 Q HN 0.482 nan 8.270 nan 0.000 0.502 23 M N -1.746 117.869 119.600 0.024 0.000 2.833 23 M HA 0.408 4.888 4.480 0.000 0.000 0.270 23 M C -0.711 175.600 176.300 0.018 0.000 1.209 23 M CA -1.049 54.275 55.300 0.041 0.000 0.826 23 M CB 1.667 34.324 32.600 0.094 0.000 1.657 23 M HN 0.099 nan 8.290 nan 0.000 0.492 24 S N 0.897 116.574 115.700 -0.038 0.000 2.555 24 S HA 0.080 4.550 4.470 0.000 0.000 0.293 24 S C 0.392 174.974 174.600 -0.030 0.000 1.248 24 S CA -0.226 57.866 58.200 -0.180 0.000 1.096 24 S CB -0.258 62.537 63.200 -0.675 0.000 0.881 24 S HN 0.632 nan 8.310 nan 0.000 0.498 25 F N 5.858 125.709 119.950 -0.164 0.000 2.186 25 F HA 0.036 4.563 4.527 0.000 0.000 0.299 25 F C 1.841 177.556 175.800 -0.143 0.000 1.090 25 F CA 1.553 59.486 58.000 -0.110 0.000 1.307 25 F CB -0.253 38.677 39.000 -0.116 0.000 1.019 25 F HN 0.651 nan 8.300 nan 0.000 0.489 26 K N -0.853 119.352 120.400 -0.324 0.000 2.148 26 K HA -0.153 4.167 4.320 0.000 0.000 0.204 26 K C 1.905 178.322 176.600 -0.304 0.000 1.050 26 K CA 1.642 57.640 56.287 -0.481 0.000 0.942 26 K CB -0.443 31.641 32.500 -0.692 0.000 0.724 26 K HN 0.512 nan 8.250 nan 0.000 0.446 27 H N -0.442 118.454 119.070 -0.290 0.000 2.403 27 H HA 0.019 4.575 4.556 0.000 0.000 0.298 27 H C 2.217 177.403 175.328 -0.237 0.000 1.059 27 H CA 0.680 56.567 56.048 -0.268 0.000 1.363 27 H CB 0.363 30.085 29.762 -0.066 0.000 1.410 27 H HN 0.087 nan 8.280 nan 0.000 0.528 28 S N 0.964 116.652 115.700 -0.020 0.000 2.368 28 S HA -0.145 4.325 4.470 0.000 0.000 0.225 28 S C 1.866 176.362 174.600 -0.173 0.000 1.030 28 S CA 1.106 59.306 58.200 -0.001 0.000 0.999 28 S CB -0.075 63.269 63.200 0.240 0.000 0.844 28 S HN 0.383 nan 8.310 nan 0.000 0.459 29 K N 1.666 121.871 120.400 -0.324 0.000 2.020 29 K HA -0.115 4.205 4.320 0.000 0.000 0.212 29 K C 2.452 178.888 176.600 -0.273 0.000 1.050 29 K CA 1.438 57.519 56.287 -0.343 0.000 0.929 29 K CB -0.457 31.788 32.500 -0.424 0.000 0.714 29 K HN 0.363 nan 8.250 nan 0.000 0.443 30 A N 1.239 123.887 122.820 -0.286 0.000 1.972 30 A HA -0.144 4.176 4.320 0.000 0.000 0.219 30 A C 2.109 179.577 177.584 -0.193 0.000 1.169 30 A CA 1.308 53.200 52.037 -0.242 0.000 0.635 30 A CB -0.539 18.279 19.000 -0.303 0.000 0.810 30 A HN 0.196 nan 8.150 nan 0.000 0.446 31 I N -0.737 119.666 120.570 -0.279 0.000 2.206 31 I HA -0.177 3.993 4.170 0.000 0.000 0.239 31 I C 3.012 178.904 176.117 -0.375 0.000 1.078 31 I CA 0.795 61.867 61.300 -0.380 0.000 1.367 31 I CB -0.574 36.955 38.000 -0.785 0.000 1.078 31 I HN 0.345 nan 8.210 nan 0.000 0.413 32 A N 1.215 123.810 122.820 -0.376 0.000 1.852 32 A HA -0.345 3.975 4.320 0.000 0.000 0.217 32 A C 2.372 179.872 177.584 -0.140 0.000 1.215 32 A CA 2.561 54.520 52.037 -0.129 0.000 0.641 32 A CB -1.088 17.899 19.000 -0.023 0.000 0.838 32 A HN 0.390 nan 8.150 nan 0.000 0.450 33 R N -0.523 119.881 120.500 -0.160 0.000 2.191 33 R HA -0.332 4.008 4.340 0.000 0.000 0.248 33 R C 2.148 178.359 176.300 -0.150 0.000 1.127 33 R CA 2.661 58.668 56.100 -0.155 0.000 0.943 33 R CB -0.475 29.715 30.300 -0.183 0.000 0.891 33 R HN 0.604 nan 8.270 nan 0.000 0.439 34 E N 0.444 120.549 120.200 -0.160 0.000 2.110 34 E HA -0.156 4.194 4.350 0.000 0.000 0.193 34 E C 1.866 178.325 176.600 -0.235 0.000 0.988 34 E CA 1.825 58.112 56.400 -0.189 0.000 0.804 34 E CB -0.210 29.394 29.700 -0.160 0.000 0.745 34 E HN 0.720 nan 8.360 nan 0.000 0.458 35 I N -2.008 118.457 120.570 -0.175 0.000 3.603 35 I HA 0.136 4.306 4.170 0.000 0.000 0.297 35 I C 0.914 176.982 176.117 -0.082 0.000 1.269 35 I CA -0.230 60.986 61.300 -0.140 0.000 1.361 35 I CB -0.181 37.796 38.000 -0.039 0.000 1.063 35 I HN -0.158 nan 8.210 nan 0.000 0.448 36 K N 2.380 122.735 120.400 -0.076 0.000 2.484 36 K HA 0.212 4.532 4.320 0.000 0.000 0.280 36 K C 1.161 177.731 176.600 -0.050 0.000 1.013 36 K CA 1.212 57.469 56.287 -0.049 0.000 1.029 36 K CB 0.252 32.719 32.500 -0.056 0.000 0.902 36 K HN 0.519 nan 8.250 nan 0.000 0.481 37 G N 3.030 111.814 108.800 -0.027 0.000 2.241 37 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 37 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 37 G C -0.060 174.822 174.900 -0.031 0.000 0.998 37 G CA 0.172 45.256 45.100 -0.027 0.000 0.621 37 G HN 0.606 nan 8.290 nan 0.000 0.519 38 K N 0.688 121.064 120.400 -0.040 0.000 2.107 38 K HA 0.491 4.811 4.320 0.000 0.000 0.251 38 K C 0.186 176.780 176.600 -0.010 0.000 1.012 38 K CA -0.037 56.227 56.287 -0.037 0.000 0.920 38 K CB 0.587 33.051 32.500 -0.060 0.000 1.033 38 K HN 0.058 nan 8.250 nan 0.000 0.478 39 T N 1.371 115.923 114.554 -0.002 0.000 2.851 39 T HA 0.104 4.454 4.350 0.000 0.000 0.298 39 T C 1.343 176.058 174.700 0.024 0.000 0.977 39 T CA 0.008 62.115 62.100 0.011 0.000 1.126 39 T CB 1.187 70.063 68.868 0.015 0.000 0.916 39 T HN 0.673 nan 8.240 nan 0.000 0.529 40 A N 4.186 127.022 122.820 0.026 0.000 1.954 40 A HA -0.152 4.168 4.320 0.000 0.000 0.222 40 A C 2.433 180.047 177.584 0.050 0.000 1.199 40 A CA 2.550 54.611 52.037 0.040 0.000 0.657 40 A CB -1.349 17.671 19.000 0.033 0.000 0.823 40 A HN 0.937 nan 8.150 nan 0.000 0.463 41 G N -0.836 107.991 108.800 0.044 0.000 2.402 41 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 41 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 41 G C 1.393 176.327 174.900 0.056 0.000 1.162 41 G CA 0.951 46.080 45.100 0.048 0.000 0.777 41 G HN 0.707 nan 8.290 nan 0.000 0.539 42 E N 0.780 121.009 120.200 0.049 0.000 2.110 42 E HA -0.036 4.314 4.350 0.000 0.000 0.193 42 E C 2.893 179.546 176.600 0.089 0.000 0.988 42 E CA 0.738 57.171 56.400 0.055 0.000 0.804 42 E CB -0.217 29.499 29.700 0.026 0.000 0.745 42 E HN 0.407 nan 8.360 nan 0.000 0.458 43 A N 1.241 124.109 122.820 0.080 0.000 1.908 43 A HA -0.160 4.160 4.320 0.000 0.000 0.218 43 A C 2.555 180.240 177.584 0.168 0.000 1.181 43 A CA 1.339 53.450 52.037 0.124 0.000 0.627 43 A CB -0.741 18.319 19.000 0.099 0.000 0.818 43 A HN 0.123 nan 8.150 nan 0.000 0.445 44 V N 0.706 120.692 119.914 0.120 0.000 2.295 44 V HA -0.250 3.870 4.120 0.000 0.000 0.246 44 V C 2.195 178.348 176.094 0.098 0.000 1.049 44 V CA 2.251 64.614 62.300 0.105 0.000 1.024 44 V CB -0.858 31.012 31.823 0.077 0.000 0.648 44 V HN 0.513 nan 8.190 nan 0.000 0.447 45 D N -1.038 119.420 120.400 0.097 0.000 2.123 45 D HA -0.213 4.427 4.640 0.000 0.000 0.196 45 D C 1.898 178.261 176.300 0.104 0.000 0.992 45 D CA 1.763 55.813 54.000 0.085 0.000 0.833 45 D CB -0.288 40.560 40.800 0.080 0.000 0.954 45 D HN 0.564 nan 8.370 nan 0.000 0.455 46 Y N 1.931 122.244 120.300 0.022 0.000 2.034 46 Y HA -0.226 4.324 4.550 0.000 0.000 0.269 46 Y C 2.406 178.320 175.900 0.023 0.000 1.125 46 Y CA 1.479 59.589 58.100 0.018 0.000 1.097 46 Y CB -0.772 37.693 38.460 0.007 0.000 0.978 46 Y HN -0.126 nan 8.280 nan 0.000 0.480 47 L N 0.242 121.438 121.223 -0.045 0.000 2.103 47 L HA -0.316 4.024 4.340 0.000 0.000 0.215 47 L C 2.348 179.149 176.870 -0.115 0.000 1.080 47 L CA 2.091 56.854 54.840 -0.129 0.000 0.764 47 L CB -0.771 41.320 42.059 0.054 0.000 0.890 47 L HN 0.439 nan 8.230 nan 0.000 0.435 48 E N -0.001 120.171 120.200 -0.047 0.000 2.106 48 E HA -0.172 4.178 4.350 0.000 0.000 0.192 48 E C 2.323 178.883 176.600 -0.067 0.000 0.984 48 E CA 1.039 57.418 56.400 -0.034 0.000 0.806 48 E CB -0.148 29.551 29.700 -0.001 0.000 0.750 48 E HN 0.539 nan 8.360 nan 0.000 0.458 49 A N 1.106 123.867 122.820 -0.098 0.000 1.930 49 A HA -0.108 4.212 4.320 0.000 0.000 0.217 49 A C 2.492 180.001 177.584 -0.124 0.000 1.175 49 A CA 0.876 52.856 52.037 -0.096 0.000 0.627 49 A CB -0.525 18.428 19.000 -0.077 0.000 0.815 49 A HN 0.087 nan 8.150 nan 0.000 0.443 50 V N 0.437 120.211 119.914 -0.233 0.000 2.237 50 V HA -0.296 3.824 4.120 0.000 0.000 0.245 50 V C 2.415 178.488 176.094 -0.035 0.000 1.046 50 V CA 2.193 64.400 62.300 -0.154 0.000 1.007 50 V CB -0.740 30.893 31.823 -0.316 0.000 0.638 50 V HN 0.594 nan 8.190 nan 0.000 0.445 51 I N 0.082 120.615 120.570 -0.061 0.000 2.315 51 I HA -0.273 3.897 4.170 0.000 0.000 0.251 51 I C 2.552 178.633 176.117 -0.059 0.000 1.125 51 I CA 1.808 63.087 61.300 -0.035 0.000 1.392 51 I CB -0.336 37.651 38.000 -0.021 0.000 1.065 51 I HN 0.366 nan 8.210 nan 0.000 0.424 52 E N 0.994 121.150 120.200 -0.074 0.000 2.208 52 E HA -0.057 4.293 4.350 0.000 0.000 0.193 52 E C 1.483 177.987 176.600 -0.161 0.000 0.988 52 E CA 1.057 57.403 56.400 -0.091 0.000 0.828 52 E CB -0.051 29.608 29.700 -0.068 0.000 0.763 52 E HN 0.437 nan 8.360 nan 0.000 0.478 53 G N 0.169 108.846 108.800 -0.205 0.000 2.131 53 G HA2 -0.204 3.756 3.960 0.000 0.000 0.223 53 G HA3 -0.204 3.756 3.960 0.000 0.000 0.223 53 G C 0.407 175.095 174.900 -0.354 0.000 0.990 53 G CA 0.394 45.184 45.100 -0.517 0.000 0.671 53 G HN 0.355 nan 8.290 nan 0.000 0.521 54 D N -0.667 119.671 120.400 -0.103 0.000 2.389 54 D HA 0.159 4.799 4.640 0.000 0.000 0.206 54 D C 0.895 177.243 176.300 0.081 0.000 1.055 54 D CA 0.691 54.680 54.000 -0.018 0.000 0.856 54 D CB 0.664 41.449 40.800 -0.025 0.000 0.957 54 D HN 0.444 nan 8.370 nan 0.000 0.509 55 Q N 1.103 120.975 119.800 0.120 0.000 2.292 55 Q HA 0.317 4.657 4.340 0.000 0.000 0.270 55 Q C -2.767 173.293 176.000 0.099 0.000 1.024 55 Q CA -1.985 53.871 55.803 0.090 0.000 0.768 55 Q CB 3.213 31.903 28.738 -0.079 0.000 1.250 55 Q HN -0.104 nan 8.270 nan 0.000 0.447 56 P HA 0.257 nan 4.420 nan 0.000 0.282 56 P C -0.917 176.284 177.300 -0.164 0.000 1.259 56 P CA -0.503 62.359 63.100 -0.395 0.000 0.826 56 P CB 1.450 32.896 31.700 -0.424 0.000 1.064 57 V N 3.738 123.506 119.914 -0.242 0.000 2.350 57 V HA 0.245 4.365 4.120 0.000 0.000 0.276 57 V C -2.153 173.971 176.094 0.050 0.000 1.028 57 V CA -2.080 60.234 62.300 0.023 0.000 0.860 57 V CB 1.087 32.969 31.823 0.098 0.000 0.990 57 V HN 0.507 nan 8.190 nan 0.000 0.453 58 P HA 0.125 nan 4.420 nan 0.000 0.266 58 P C -0.650 176.829 177.300 0.299 0.000 1.215 58 P CA 0.348 63.534 63.100 0.143 0.000 0.763 58 P CB 0.039 31.766 31.700 0.045 0.000 0.806 59 F N 3.572 123.526 119.950 0.006 0.000 2.350 59 F HA 0.235 4.762 4.527 0.000 0.000 0.365 59 F C 1.483 177.262 175.800 -0.035 0.000 1.122 59 F CA -0.453 57.544 58.000 -0.006 0.000 1.139 59 F CB 1.151 40.196 39.000 0.075 0.000 1.220 59 F HN 0.270 nan 8.300 nan 0.000 0.499 60 K N 1.830 122.104 120.400 -0.211 0.000 2.335 60 K HA -0.007 4.313 4.320 0.000 0.000 0.195 60 K C 1.423 177.815 176.600 -0.346 0.000 1.058 60 K CA 0.225 56.129 56.287 -0.639 0.000 0.988 60 K CB 0.473 32.371 32.500 -1.004 0.000 0.880 60 K HN 0.583 nan 8.250 nan 0.000 0.513 61 Q N -0.021 119.590 119.800 -0.316 0.000 2.462 61 Q HA 0.029 4.369 4.340 0.000 0.000 0.224 61 Q C 0.114 175.902 176.000 -0.353 0.000 0.911 61 Q CA 0.254 55.826 55.803 -0.385 0.000 0.925 61 Q CB 0.736 29.109 28.738 -0.607 0.000 1.063 61 Q HN 0.255 nan 8.270 nan 0.000 0.572 62 H N 1.980 120.998 119.070 -0.087 0.000 2.638 62 H HA 0.170 4.726 4.556 0.000 0.000 0.242 62 H C -0.440 174.942 175.328 0.090 0.000 1.610 62 H CA -0.085 55.934 56.048 -0.049 0.000 1.275 62 H CB 0.135 29.798 29.762 -0.165 0.000 1.583 62 H HN 0.446 nan 8.280 nan 0.000 0.556 63 N N -0.491 118.356 118.700 0.244 0.000 2.159 63 N HA -0.073 4.667 4.740 0.000 0.000 0.217 63 N C 0.030 175.680 175.510 0.233 0.000 1.223 63 N CA -0.323 52.919 53.050 0.320 0.000 0.896 63 N CB 0.057 38.770 38.487 0.376 0.000 1.064 63 N HN 0.092 nan 8.380 nan 0.000 0.518 64 S N -0.120 115.689 115.700 0.181 0.000 2.575 64 S HA 0.370 4.840 4.470 0.000 0.000 0.295 64 S C 1.487 176.157 174.600 0.118 0.000 1.267 64 S CA 0.213 58.492 58.200 0.131 0.000 1.074 64 S CB 0.068 63.331 63.200 0.104 0.000 0.829 64 S HN 0.747 nan 8.310 nan 0.000 0.497 65 G N 1.536 110.388 108.800 0.087 0.000 2.189 65 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 65 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 65 G C 0.118 175.055 174.900 0.063 0.000 0.975 65 G CA 0.108 45.244 45.100 0.060 0.000 0.644 65 G HN 1.145 nan 8.290 nan 0.000 0.537 66 V N 0.944 120.918 119.914 0.100 0.000 2.583 66 V HA 0.617 4.737 4.120 0.000 0.000 0.287 66 V C 1.333 177.461 176.094 0.056 0.000 1.051 66 V CA 0.099 62.450 62.300 0.085 0.000 1.010 66 V CB 1.405 33.308 31.823 0.132 0.000 0.988 66 V HN 0.668 nan 8.190 nan 0.000 0.478 67 G N 2.107 110.914 108.800 0.013 0.000 2.420 67 G HA2 0.377 4.337 3.960 0.000 0.000 0.284 67 G HA3 0.377 4.337 3.960 0.000 0.000 0.284 67 G C -0.320 174.627 174.900 0.077 0.000 1.177 67 G CA -0.472 44.621 45.100 -0.012 0.000 0.841 67 G HN 0.838 nan 8.290 nan 0.000 0.527 68 H N 0.811 119.837 119.070 -0.073 0.000 2.871 68 H HA 0.142 4.698 4.556 0.000 0.000 0.355 68 H C -0.127 175.159 175.328 -0.071 0.000 1.092 68 H CA -0.049 55.944 56.048 -0.091 0.000 1.420 68 H CB 0.856 30.557 29.762 -0.101 0.000 1.400 68 H HN 0.075 nan 8.280 nan 0.000 0.604 69 K N 1.651 122.068 120.400 0.029 0.000 2.463 69 K HA 0.091 4.411 4.320 0.000 0.000 0.255 69 K C 0.808 177.407 176.600 -0.003 0.000 0.942 69 K CA -0.414 55.874 56.287 0.002 0.000 0.814 69 K CB 1.983 34.447 32.500 -0.061 0.000 1.122 69 K HN 0.729 nan 8.250 nan 0.000 0.425 70 S N 2.300 118.010 115.700 0.016 0.000 2.383 70 S HA -0.197 4.273 4.470 0.000 0.000 0.229 70 S C 1.319 175.925 174.600 0.009 0.000 1.030 70 S CA 1.106 59.312 58.200 0.009 0.000 1.002 70 S CB -0.126 63.085 63.200 0.017 0.000 0.829 70 S HN 0.572 nan 8.310 nan 0.000 0.467 71 K N 0.885 121.299 120.400 0.023 0.000 2.442 71 K HA 0.142 4.462 4.320 0.000 0.000 0.198 71 K C -0.010 176.607 176.600 0.029 0.000 1.042 71 K CA 0.250 56.556 56.287 0.031 0.000 0.958 71 K CB -0.272 32.260 32.500 0.053 0.000 0.766 71 K HN 0.258 nan 8.250 nan 0.000 0.474 72 V N 2.493 122.417 119.914 0.016 0.000 2.572 72 V HA -0.026 4.094 4.120 0.000 0.000 0.291 72 V C -0.163 175.952 176.094 0.035 0.000 1.039 72 V CA -0.152 62.170 62.300 0.037 0.000 1.055 72 V CB 0.945 32.797 31.823 0.048 0.000 0.969 72 V HN 0.123 nan 8.190 nan 0.000 0.482 73 D N 3.003 123.434 120.400 0.051 0.000 2.256 73 D HA 0.578 5.218 4.640 0.000 0.000 0.246 73 D C 0.841 177.184 176.300 0.071 0.000 1.042 73 D CA 0.737 54.761 54.000 0.040 0.000 0.841 73 D CB 1.498 42.313 40.800 0.025 0.000 1.223 73 D HN 0.776 nan 8.370 nan 0.000 0.470 74 G N 2.940 111.778 108.800 0.063 0.000 2.184 74 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 74 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 74 G C -0.046 174.986 174.900 0.221 0.000 0.975 74 G CA 0.429 45.589 45.100 0.099 0.000 0.642 74 G HN 0.482 nan 8.290 nan 0.000 0.536 75 W N -0.499 120.755 121.300 -0.077 0.000 2.940 75 W HA 0.433 5.093 4.660 0.000 0.000 0.394 75 W C -0.173 176.253 176.519 -0.155 0.000 1.155 75 W CA 0.406 57.691 57.345 -0.100 0.000 1.165 75 W CB 0.814 30.228 29.460 -0.077 0.000 1.492 75 W HN 0.088 nan 8.180 nan 0.000 0.593 76 D N 0.703 120.501 120.400 -1.003 0.000 3.099 76 D HA 0.232 4.872 4.640 0.000 0.000 0.291 76 D C 0.406 176.421 176.300 -0.474 0.000 1.209 76 D CA 0.220 53.716 54.000 -0.840 0.000 1.032 76 D CB -0.627 39.308 40.800 -1.442 0.000 1.324 76 D HN 0.291 nan 8.370 nan 0.000 0.440 77 A N -0.017 122.606 122.820 -0.327 0.000 2.363 77 A HA 0.671 4.991 4.320 0.000 0.000 0.270 77 A C 0.488 178.141 177.584 0.115 0.000 1.121 77 A CA 0.377 52.451 52.037 0.062 0.000 0.800 77 A CB 0.432 19.561 19.000 0.215 0.000 1.052 77 A HN 0.526 nan 8.150 nan 0.000 0.493 78 G N 1.021 109.740 108.800 -0.135 0.000 2.601 78 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 78 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 78 G C -0.945 173.483 174.900 -0.787 0.000 1.456 78 G CA -0.706 44.142 45.100 -0.419 0.000 0.804 78 G HN 0.822 nan 8.290 nan 0.000 0.499 79 R N -1.540 118.235 120.500 -1.207 0.000 2.962 79 R HA 0.517 4.857 4.340 0.000 0.000 0.256 79 R C -1.337 174.345 176.300 -1.030 0.000 1.199 79 R CA -0.870 54.579 56.100 -1.086 0.000 1.012 79 R CB 1.488 31.190 30.300 -0.997 0.000 1.289 79 R HN 0.494 nan 8.270 nan 0.000 0.462 80 Y N 0.278 120.415 120.300 -0.272 0.000 2.638 80 Y HA 0.304 4.854 4.550 0.000 0.000 0.367 80 Y C -2.114 173.697 175.900 -0.149 0.000 1.001 80 Y CA -2.259 55.733 58.100 -0.181 0.000 1.133 80 Y CB 0.581 38.957 38.460 -0.140 0.000 1.199 80 Y HN 0.213 nan 8.280 nan 0.000 0.642 81 P HA -0.030 nan 4.420 nan 0.000 0.257 81 P C 0.623 177.928 177.300 0.008 0.000 1.359 81 P CA 0.344 63.377 63.100 -0.111 0.000 1.239 81 P CB 0.236 31.811 31.700 -0.208 0.000 1.549 82 E N 2.787 123.013 120.200 0.043 0.000 2.106 82 E HA -0.215 4.135 4.350 0.000 0.000 0.192 82 E C 1.666 178.313 176.600 0.077 0.000 0.984 82 E CA 0.853 57.283 56.400 0.050 0.000 0.806 82 E CB -0.250 29.475 29.700 0.040 0.000 0.750 82 E HN 0.222 nan 8.360 nan 0.000 0.458 83 K N 0.679 121.142 120.400 0.105 0.000 2.001 83 K HA -0.085 4.235 4.320 0.000 0.000 0.208 83 K C 2.272 178.962 176.600 0.151 0.000 1.048 83 K CA 1.321 57.678 56.287 0.117 0.000 0.932 83 K CB -0.336 32.238 32.500 0.123 0.000 0.715 83 K HN 0.213 nan 8.250 nan 0.000 0.437 84 A N 0.487 123.424 122.820 0.194 0.000 1.933 84 A HA -0.130 4.190 4.320 0.000 0.000 0.218 84 A C 2.132 179.904 177.584 0.313 0.000 1.175 84 A CA 2.020 54.217 52.037 0.266 0.000 0.628 84 A CB -0.561 18.593 19.000 0.257 0.000 0.814 84 A HN 0.355 nan 8.150 nan 0.000 0.444 85 S N -0.352 115.449 115.700 0.168 0.000 2.399 85 S HA -0.124 4.346 4.470 0.000 0.000 0.231 85 S C 1.893 176.604 174.600 0.184 0.000 1.022 85 S CA 1.518 59.802 58.200 0.140 0.000 0.983 85 S CB -0.176 63.049 63.200 0.041 0.000 0.803 85 S HN 0.642 nan 8.310 nan 0.000 0.480 86 K N 1.220 121.706 120.400 0.144 0.000 2.155 86 K HA 0.100 4.420 4.320 0.000 0.000 0.203 86 K C 2.274 178.946 176.600 0.119 0.000 1.052 86 K CA 1.000 57.354 56.287 0.111 0.000 0.948 86 K CB -0.203 32.344 32.500 0.079 0.000 0.728 86 K HN 0.319 nan 8.250 nan 0.000 0.448 87 A N 0.440 123.352 122.820 0.152 0.000 2.014 87 A HA -0.065 4.255 4.320 0.000 0.000 0.218 87 A C 1.744 179.343 177.584 0.025 0.000 1.163 87 A CA 0.950 53.036 52.037 0.082 0.000 0.652 87 A CB -0.410 18.639 19.000 0.082 0.000 0.808 87 A HN 0.141 nan 8.150 nan 0.000 0.449 88 F N -0.096 119.880 119.950 0.043 0.000 2.234 88 F HA 0.031 4.558 4.527 0.000 0.000 0.296 88 F C 2.041 177.866 175.800 0.042 0.000 1.089 88 F CA 0.900 58.927 58.000 0.044 0.000 1.343 88 F CB -0.313 38.718 39.000 0.052 0.000 1.040 88 F HN 0.085 nan 8.300 nan 0.000 0.498 89 L N -0.381 120.959 121.223 0.194 0.000 2.083 89 L HA -0.246 4.094 4.340 0.000 0.000 0.209 89 L C 1.956 178.866 176.870 0.065 0.000 1.083 89 L CA 1.271 56.183 54.840 0.119 0.000 0.752 89 L CB -0.616 41.500 42.059 0.096 0.000 0.899 89 L HN 0.058 nan 8.230 nan 0.000 0.433 90 D N -0.143 120.282 120.400 0.042 0.000 2.097 90 D HA -0.190 4.450 4.640 0.000 0.000 0.195 90 D C 1.980 178.274 176.300 -0.010 0.000 0.989 90 D CA 0.940 54.947 54.000 0.011 0.000 0.827 90 D CB -0.211 40.587 40.800 -0.002 0.000 0.966 90 D HN 0.085 nan 8.370 nan 0.000 0.456 91 L N 0.479 121.671 121.223 -0.052 0.000 2.012 91 L HA -0.145 4.195 4.340 0.000 0.000 0.210 91 L C 2.063 178.924 176.870 -0.014 0.000 1.073 91 L CA 1.552 56.345 54.840 -0.079 0.000 0.748 91 L CB -0.607 41.324 42.059 -0.214 0.000 0.891 91 L HN 0.053 nan 8.230 nan 0.000 0.431 92 L N -0.634 120.604 121.223 0.025 0.000 2.131 92 L HA -0.206 4.134 4.340 0.000 0.000 0.210 92 L C 2.583 179.477 176.870 0.040 0.000 1.092 92 L CA 1.601 56.471 54.840 0.049 0.000 0.759 92 L CB -0.595 41.514 42.059 0.083 0.000 0.903 92 L HN 0.467 nan 8.230 nan 0.000 0.435 93 E N 0.449 120.670 120.200 0.036 0.000 2.077 93 E HA -0.273 4.077 4.350 0.000 0.000 0.193 93 E C 1.904 178.520 176.600 0.027 0.000 0.989 93 E CA 1.586 58.006 56.400 0.032 0.000 0.800 93 E CB 0.048 29.765 29.700 0.028 0.000 0.746 93 E HN 0.429 nan 8.360 nan 0.000 0.452 94 N N 0.163 118.874 118.700 0.019 0.000 2.062 94 N HA -0.143 4.597 4.740 0.000 0.000 0.191 94 N C 1.744 177.271 175.510 0.027 0.000 1.042 94 N CA 2.003 55.063 53.050 0.017 0.000 0.845 94 N CB -0.330 38.162 38.487 0.008 0.000 1.024 94 N HN 0.231 nan 8.380 nan 0.000 0.424 95 A N 0.209 123.046 122.820 0.027 0.000 1.873 95 A HA -0.161 4.159 4.320 0.000 0.000 0.218 95 A C 2.409 180.011 177.584 0.030 0.000 1.193 95 A CA 2.106 54.160 52.037 0.028 0.000 0.629 95 A CB -1.231 17.784 19.000 0.025 0.000 0.826 95 A HN 0.219 nan 8.150 nan 0.000 0.447 96 V N -0.177 119.758 119.914 0.035 0.000 2.490 96 V HA -0.175 3.945 4.120 0.000 0.000 0.250 96 V C 2.719 178.851 176.094 0.063 0.000 1.061 96 V CA 1.909 64.236 62.300 0.045 0.000 1.064 96 V CB -1.372 30.478 31.823 0.045 0.000 0.670 96 V HN 0.661 nan 8.190 nan 0.000 0.461 97 G N -0.111 108.723 108.800 0.056 0.000 2.394 97 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 97 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 97 G C 1.373 176.330 174.900 0.095 0.000 1.165 97 G CA 0.904 46.042 45.100 0.064 0.000 0.784 97 G HN 0.606 nan 8.290 nan 0.000 0.535 98 N N 0.909 119.659 118.700 0.084 0.000 2.166 98 N HA -0.054 4.686 4.740 0.000 0.000 0.186 98 N C 2.549 178.165 175.510 0.176 0.000 1.019 98 N CA 0.750 53.871 53.050 0.119 0.000 0.856 98 N CB -0.134 38.401 38.487 0.080 0.000 0.993 98 N HN 0.347 nan 8.380 nan 0.000 0.426 99 A N 1.516 124.418 122.820 0.136 0.000 1.902 99 A HA -0.177 4.143 4.320 0.000 0.000 0.217 99 A C 1.699 179.471 177.584 0.313 0.000 1.181 99 A CA 1.525 53.680 52.037 0.197 0.000 0.623 99 A CB -0.255 18.780 19.000 0.059 0.000 0.818 99 A HN 0.163 nan 8.150 nan 0.000 0.443 100 D N -1.378 119.144 120.400 0.204 0.000 2.117 100 D HA -0.129 4.511 4.640 0.000 0.000 0.198 100 D C 1.644 178.042 176.300 0.163 0.000 0.982 100 D CA 1.609 55.710 54.000 0.169 0.000 0.828 100 D CB -0.557 40.318 40.800 0.124 0.000 0.967 100 D HN 0.679 nan 8.370 nan 0.000 0.464 101 H N 0.730 119.849 119.070 0.081 0.000 2.560 101 H HA 0.009 4.565 4.556 0.000 0.000 0.283 101 H C 1.317 176.676 175.328 0.053 0.000 1.028 101 H CA 1.155 57.236 56.048 0.055 0.000 1.221 101 H CB 0.126 29.918 29.762 0.050 0.000 1.363 101 H HN 0.124 nan 8.280 nan 0.000 0.594 102 Q N -1.499 118.351 119.800 0.083 0.000 2.247 102 Q HA 0.207 4.547 4.340 0.000 0.000 0.211 102 Q C 1.093 176.962 176.000 -0.217 0.000 0.861 102 Q CA 0.301 56.097 55.803 -0.011 0.000 0.949 102 Q CB 1.165 30.063 28.738 0.267 0.000 1.115 102 Q HN 0.632 nan 8.270 nan 0.000 0.507 103 G N 0.302 109.021 108.800 -0.136 0.000 2.194 103 G HA2 -0.246 3.714 3.960 0.000 0.000 0.236 103 G HA3 -0.246 3.714 3.960 0.000 0.000 0.236 103 G C -0.033 174.743 174.900 -0.206 0.000 0.987 103 G CA -0.324 44.649 45.100 -0.211 0.000 0.635 103 G HN 0.230 nan 8.290 nan 0.000 0.520 104 F N 0.929 120.879 119.950 -0.001 0.000 2.368 104 F HA 0.567 5.094 4.527 0.000 0.000 0.308 104 F C 0.843 176.650 175.800 0.012 0.000 1.198 104 F CA -0.213 57.790 58.000 0.005 0.000 1.130 104 F CB 0.449 39.455 39.000 0.009 0.000 1.300 104 F HN -0.039 nan 8.300 nan 0.000 0.537 105 D N 0.249 120.795 120.400 0.243 0.000 2.499 105 D HA 0.235 4.875 4.640 0.000 0.000 0.225 105 D C 1.121 177.494 176.300 0.122 0.000 1.124 105 D CA -0.062 54.020 54.000 0.135 0.000 0.938 105 D CB 0.610 41.468 40.800 0.096 0.000 1.014 105 D HN 0.560 nan 8.370 nan 0.000 0.517 106 G N 2.977 111.847 108.800 0.117 0.000 2.719 106 G HA2 -0.370 3.590 3.960 0.000 0.000 0.219 106 G HA3 -0.370 3.590 3.960 0.000 0.000 0.219 106 G C 1.212 176.141 174.900 0.048 0.000 1.234 106 G CA 0.963 46.107 45.100 0.074 0.000 0.788 106 G HN 0.586 nan 8.290 nan 0.000 0.619 107 E N 0.709 120.939 120.200 0.050 0.000 2.086 107 E HA -0.179 4.171 4.350 0.000 0.000 0.200 107 E C 2.772 179.393 176.600 0.036 0.000 1.012 107 E CA 1.023 57.448 56.400 0.042 0.000 0.812 107 E CB -0.318 29.407 29.700 0.042 0.000 0.743 107 E HN 0.453 nan 8.360 nan 0.000 0.453 108 A N 0.774 123.618 122.820 0.040 0.000 2.209 108 A HA -0.017 4.303 4.320 0.000 0.000 0.212 108 A C 1.162 178.760 177.584 0.024 0.000 1.158 108 A CA 0.259 52.316 52.037 0.034 0.000 0.742 108 A CB -0.380 18.644 19.000 0.040 0.000 0.790 108 A HN 0.127 nan 8.150 nan 0.000 0.472 109 M N 0.585 120.193 119.600 0.015 0.000 2.243 109 M HA 0.113 4.593 4.480 0.000 0.000 0.341 109 M C -0.059 176.235 176.300 -0.011 0.000 1.130 109 M CA 0.301 55.593 55.300 -0.014 0.000 1.162 109 M CB 0.803 33.364 32.600 -0.064 0.000 1.497 109 M HN 0.121 nan 8.290 nan 0.000 0.456 110 T N 3.666 118.210 114.554 -0.016 0.000 2.889 110 T HA 0.371 4.721 4.350 0.000 0.000 0.291 110 T C 0.304 175.000 174.700 -0.006 0.000 0.995 110 T CA -0.449 61.647 62.100 -0.007 0.000 1.092 110 T CB 0.308 69.173 68.868 -0.005 0.000 0.954 110 T HN 0.439 nan 8.240 nan 0.000 0.506 111 I N 3.970 124.543 120.570 0.005 0.000 2.349 111 I HA 0.078 4.248 4.170 0.000 0.000 0.302 111 I C 1.753 177.887 176.117 0.028 0.000 1.180 111 I CA -0.012 61.299 61.300 0.018 0.000 1.405 111 I CB 0.206 38.219 38.000 0.021 0.000 1.474 111 I HN 0.698 nan 8.210 nan 0.000 0.632 112 K N 4.820 125.244 120.400 0.040 0.000 2.025 112 K HA -0.103 4.217 4.320 0.000 0.000 0.207 112 K C 0.683 177.368 176.600 0.142 0.000 1.049 112 K CA 1.267 57.592 56.287 0.064 0.000 0.933 112 K CB 0.271 32.798 32.500 0.045 0.000 0.714 112 K HN 0.545 nan 8.250 nan 0.000 0.438 113 H N -0.975 118.114 119.070 0.032 0.000 2.865 113 H HA 0.354 4.910 4.556 0.000 0.000 0.362 113 H C -2.077 173.301 175.328 0.083 0.000 1.114 113 H CA -0.719 55.363 56.048 0.057 0.000 1.208 113 H CB 2.145 31.952 29.762 0.075 0.000 1.727 113 H HN -0.045 nan 8.280 nan 0.000 0.534 114 V N 4.021 123.674 119.914 -0.435 0.000 2.671 114 V HA 0.693 4.813 4.120 0.000 0.000 0.292 114 V C -1.800 174.121 176.094 -0.288 0.000 1.115 114 V CA 0.126 62.285 62.300 -0.235 0.000 0.918 114 V CB 0.971 32.792 31.823 -0.003 0.000 1.036 114 V HN 0.965 nan 8.190 nan 0.000 0.445 115 A N 5.370 128.076 122.820 -0.190 0.000 2.488 115 A HA 1.004 5.324 4.320 0.000 0.000 0.298 115 A C -0.386 177.228 177.584 0.050 0.000 1.044 115 A CA -0.055 51.927 52.037 -0.092 0.000 0.693 115 A CB 1.909 20.856 19.000 -0.088 0.000 1.272 115 A HN 2.116 nan 8.150 nan 0.000 0.402 116 A N 1.452 124.268 122.820 -0.007 0.000 2.303 116 A HA 0.791 5.111 4.320 0.000 0.000 0.317 116 A C -0.663 176.960 177.584 0.065 0.000 1.149 116 A CA -0.284 51.842 52.037 0.148 0.000 0.822 116 A CB 0.319 19.442 19.000 0.205 0.000 1.131 116 A HN 0.968 nan 8.150 nan 0.000 0.493 117 H N 0.159 119.428 119.070 0.330 0.000 2.759 117 H HA 0.405 4.961 4.556 0.000 0.000 0.354 117 H C -0.584 174.624 175.328 -0.199 0.000 1.074 117 H CA -0.580 55.570 56.048 0.170 0.000 1.226 117 H CB 1.657 31.442 29.762 0.038 0.000 1.648 117 H HN 0.644 nan 8.280 nan 0.000 0.529 118 K N 3.182 123.158 120.400 -0.707 0.000 2.231 118 K HA 0.182 4.502 4.320 0.000 0.000 0.275 118 K C 0.010 176.398 176.600 -0.353 0.000 1.105 118 K CA -0.163 55.631 56.287 -0.822 0.000 0.931 118 K CB 0.279 31.942 32.500 -1.395 0.000 1.296 118 K HN 0.460 nan 8.250 nan 0.000 0.446 119 V N 2.677 122.469 119.914 -0.203 0.000 3.380 119 V HA 0.119 4.239 4.120 0.000 0.000 0.268 119 V C 0.976 177.002 176.094 -0.113 0.000 1.168 119 V CA 0.865 63.091 62.300 -0.123 0.000 1.156 119 V CB -0.474 31.298 31.823 -0.085 0.000 0.785 119 V HN 0.990 nan 8.190 nan 0.000 0.487 120 G N -0.499 108.219 108.800 -0.136 0.000 2.324 120 G HA2 0.355 4.315 3.960 0.000 0.000 0.293 120 G HA3 0.355 4.315 3.960 0.000 0.000 0.293 120 G C -1.722 173.118 174.900 -0.100 0.000 1.297 120 G CA -0.752 44.287 45.100 -0.102 0.000 0.853 120 G HN 0.110 nan 8.290 nan 0.000 0.535 121 E N -0.239 119.917 120.200 -0.073 0.000 2.272 121 E HA 0.337 4.687 4.350 0.000 0.000 0.269 121 E C -0.832 175.743 176.600 -0.041 0.000 0.877 121 E CA -0.693 55.668 56.400 -0.064 0.000 0.755 121 E CB 2.762 32.425 29.700 -0.062 0.000 1.192 121 E HN 0.519 nan 8.360 nan 0.000 0.422 122 Q N 3.188 122.967 119.800 -0.034 0.000 2.337 122 Q HA 0.092 4.432 4.340 0.000 0.000 0.255 122 Q C -0.641 175.357 176.000 -0.004 0.000 0.997 122 Q CA -0.152 55.641 55.803 -0.015 0.000 0.925 122 Q CB 0.643 29.375 28.738 -0.009 0.000 1.212 122 Q HN 0.426 nan 8.270 nan 0.000 0.436 123 Q N 1.826 121.629 119.800 0.004 0.000 2.373 123 Q HA 0.489 4.829 4.340 0.000 0.000 0.255 123 Q C -0.241 175.788 176.000 0.048 0.000 0.980 123 Q CA 0.046 55.861 55.803 0.020 0.000 0.882 123 Q CB 1.346 30.094 28.738 0.016 0.000 1.249 123 Q HN 0.773 nan 8.270 nan 0.000 0.438 124 G N 1.026 109.876 108.800 0.084 0.000 2.690 124 G HA2 0.591 4.551 3.960 0.000 0.000 0.293 124 G HA3 0.591 4.551 3.960 0.000 0.000 0.293 124 G C -1.618 173.381 174.900 0.165 0.000 1.399 124 G CA -0.623 44.557 45.100 0.135 0.000 0.890 124 G HN 0.337 nan 8.290 nan 0.000 0.485 125 R N -0.128 120.450 120.500 0.131 0.000 2.534 125 R HA 0.638 4.978 4.340 0.000 0.000 0.301 125 R C -0.802 175.509 176.300 0.018 0.000 0.961 125 R CA -0.917 55.239 56.100 0.093 0.000 0.871 125 R CB 1.695 32.019 30.300 0.041 0.000 1.170 125 R HN 0.482 nan 8.270 nan 0.000 0.446 126 K N 4.479 124.866 120.400 -0.022 0.000 2.307 126 K HA 0.543 4.863 4.320 0.000 0.000 0.263 126 K C -2.646 173.848 176.600 -0.176 0.000 0.973 126 K CA -2.237 53.889 56.287 -0.270 0.000 0.846 126 K CB 1.524 33.684 32.500 -0.567 0.000 1.100 126 K HN 0.277 nan 8.250 nan 0.000 0.438 127 P HA 0.227 nan 4.420 nan 0.000 0.271 127 P C -0.792 176.437 177.300 -0.119 0.000 1.216 127 P CA -0.291 62.739 63.100 -0.116 0.000 0.771 127 P CB 0.791 32.427 31.700 -0.106 0.000 0.864 128 R N 1.604 122.061 120.500 -0.071 0.000 2.950 128 R HA 0.774 5.114 4.340 0.000 0.000 0.253 128 R C -0.303 175.974 176.300 -0.037 0.000 1.168 128 R CA -1.178 54.890 56.100 -0.054 0.000 1.014 128 R CB 1.037 31.320 30.300 -0.027 0.000 1.228 128 R HN 0.432 nan 8.270 nan 0.000 0.487 129 A N 0.962 123.766 122.820 -0.026 0.000 2.366 129 A HA 0.403 4.723 4.320 0.000 0.000 0.249 129 A C 0.477 178.053 177.584 -0.012 0.000 1.084 129 A CA -0.084 51.942 52.037 -0.019 0.000 0.794 129 A CB 0.073 19.064 19.000 -0.014 0.000 1.034 129 A HN 0.793 nan 8.150 nan 0.000 0.491 130 M N -0.537 119.057 119.600 -0.011 0.000 2.921 130 M HA -0.182 4.298 4.480 0.000 0.000 0.206 130 M C 0.942 177.237 176.300 -0.008 0.000 0.574 130 M CA 1.308 56.603 55.300 -0.008 0.000 0.746 130 M CB -2.730 29.868 32.600 -0.004 0.000 2.693 130 M HN 2.477 nan 8.290 nan 0.000 0.439 131 G N 0.557 109.350 108.800 -0.012 0.000 2.143 131 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 131 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 131 G C 0.093 174.986 174.900 -0.011 0.000 0.991 131 G CA 0.807 45.900 45.100 -0.012 0.000 0.689 131 G HN 0.850 nan 8.290 nan 0.000 0.522 132 R N 0.024 120.517 120.500 -0.011 0.000 2.778 132 R HA 0.837 5.177 4.340 0.000 0.000 0.277 132 R C -0.203 176.090 176.300 -0.011 0.000 0.977 132 R CA 0.111 56.206 56.100 -0.007 0.000 0.950 132 R CB 1.666 31.966 30.300 -0.001 0.000 1.165 132 R HN 0.759 nan 8.270 nan 0.000 0.474 133 A N 1.344 124.161 122.820 -0.005 0.000 2.350 133 A HA 0.701 5.021 4.320 0.000 0.000 0.318 133 A C -0.992 176.603 177.584 0.019 0.000 1.132 133 A CA -0.529 51.505 52.037 -0.005 0.000 0.811 133 A CB 1.567 20.562 19.000 -0.008 0.000 1.313 133 A HN 0.900 nan 8.150 nan 0.000 0.454 134 S N -0.353 115.370 115.700 0.039 0.000 2.618 134 S HA 0.796 5.266 4.470 0.000 0.000 0.277 134 S C -0.012 174.663 174.600 0.125 0.000 1.138 134 S CA -0.193 58.052 58.200 0.075 0.000 0.844 134 S CB 1.056 64.310 63.200 0.090 0.000 1.127 134 S HN 2.172 nan 8.310 nan 0.000 0.474 135 A N 1.122 124.016 122.820 0.124 0.000 2.536 135 A HA 0.407 4.727 4.320 0.000 0.000 0.234 135 A C -0.259 177.501 177.584 0.294 0.000 1.076 135 A CA -0.062 52.064 52.037 0.149 0.000 0.769 135 A CB -0.031 19.019 19.000 0.083 0.000 1.020 135 A HN 1.126 nan 8.150 nan 0.000 0.508 136 W N 2.753 124.050 121.300 -0.006 0.000 1.824 136 W HA 0.178 4.838 4.660 0.000 0.000 0.304 136 W C -1.404 175.110 176.519 -0.008 0.000 1.021 136 W CA -0.746 56.596 57.345 -0.005 0.000 1.088 136 W CB 0.598 30.057 29.460 -0.003 0.000 1.089 136 W HN 0.854 nan 8.180 nan 0.000 0.296 137 N N 1.445 120.098 118.700 -0.078 0.000 2.459 137 N HA 0.488 5.228 4.740 0.000 0.000 0.288 137 N C -0.714 174.713 175.510 -0.137 0.000 1.186 137 N CA -0.397 52.609 53.050 -0.074 0.000 0.917 137 N CB 1.948 40.405 38.487 -0.050 0.000 1.219 137 N HN -0.076 nan 8.380 nan 0.000 0.525 138 S N 1.066 116.716 115.700 -0.084 0.000 2.498 138 S HA 0.503 4.973 4.470 0.000 0.000 0.317 138 S C -2.538 172.018 174.600 -0.074 0.000 1.090 138 S CA -1.050 57.100 58.200 -0.084 0.000 1.089 138 S CB 1.950 65.120 63.200 -0.049 0.000 0.997 138 S HN 0.335 nan 8.310 nan 0.000 0.470 139 P HA 0.224 nan 4.420 nan 0.000 0.272 139 P C -0.964 176.300 177.300 -0.061 0.000 1.230 139 P CA -0.366 62.685 63.100 -0.081 0.000 0.788 139 P CB 0.398 32.060 31.700 -0.064 0.000 0.949 140 Q N 0.525 120.277 119.800 -0.079 0.000 2.309 140 Q HA 0.488 4.828 4.340 0.000 0.000 0.270 140 Q C -1.257 174.701 176.000 -0.069 0.000 1.023 140 Q CA -0.794 54.975 55.803 -0.058 0.000 0.758 140 Q CB 1.943 30.645 28.738 -0.060 0.000 1.247 140 Q HN 0.153 nan 8.270 nan 0.000 0.455 141 V N 1.853 121.757 119.914 -0.016 0.000 2.581 141 V HA 0.434 4.554 4.120 0.000 0.000 0.303 141 V C -0.568 175.537 176.094 0.019 0.000 1.041 141 V CA -0.728 61.587 62.300 0.024 0.000 0.907 141 V CB 2.092 34.000 31.823 0.141 0.000 0.994 141 V HN 0.675 nan 8.190 nan 0.000 0.442 142 D N 1.381 121.805 120.400 0.041 0.000 2.269 142 D HA 0.732 5.372 4.640 0.000 0.000 0.244 142 D C -1.142 175.202 176.300 0.074 0.000 0.992 142 D CA -0.063 53.945 54.000 0.013 0.000 0.894 142 D CB 2.227 43.013 40.800 -0.022 0.000 1.248 142 D HN 0.438 nan 8.370 nan 0.000 0.468 143 V N 1.479 121.388 119.914 -0.008 0.000 2.737 143 V HA 0.292 4.412 4.120 0.000 0.000 0.298 143 V C -1.393 174.663 176.094 -0.064 0.000 1.163 143 V CA -0.642 61.659 62.300 0.002 0.000 0.925 143 V CB 1.616 33.364 31.823 -0.125 0.000 1.037 143 V HN 0.607 nan 8.190 nan 0.000 0.433 144 E N 6.270 126.466 120.200 -0.007 0.000 2.283 144 E HA 0.722 5.072 4.350 0.000 0.000 0.271 144 E C -1.150 175.498 176.600 0.079 0.000 1.031 144 E CA -0.921 55.469 56.400 -0.016 0.000 0.868 144 E CB 2.568 32.267 29.700 -0.001 0.000 1.094 144 E HN 0.478 nan 8.360 nan 0.000 0.401 145 L N 2.162 123.490 121.223 0.174 0.000 2.505 145 L HA 0.463 4.803 4.340 0.000 0.000 0.266 145 L C -1.828 175.164 176.870 0.202 0.000 0.954 145 L CA -0.521 54.407 54.840 0.146 0.000 0.852 145 L CB 1.806 43.908 42.059 0.072 0.000 1.282 145 L HN 0.707 nan 8.230 nan 0.000 0.403 146 I N 6.065 126.738 120.570 0.172 0.000 2.410 146 I HA 0.385 4.555 4.170 0.000 0.000 0.286 146 I C -0.734 175.398 176.117 0.025 0.000 1.009 146 I CA -0.542 60.816 61.300 0.097 0.000 1.111 146 I CB 1.622 39.696 38.000 0.123 0.000 1.262 146 I HN 0.453 nan 8.210 nan 0.000 0.443 147 L N 6.268 127.464 121.223 -0.045 0.000 2.334 147 L HA 0.510 4.850 4.340 0.000 0.000 0.277 147 L C 0.008 176.785 176.870 -0.156 0.000 1.075 147 L CA -0.208 54.579 54.840 -0.089 0.000 0.804 147 L CB 1.424 43.412 42.059 -0.120 0.000 1.174 147 L HN 0.608 nan 8.230 nan 0.000 0.438 148 E N 2.013 122.140 120.200 -0.121 0.000 2.314 148 E HA 0.262 4.612 4.350 0.000 0.000 0.272 148 E C -1.188 175.359 176.600 -0.090 0.000 0.884 148 E CA -0.736 55.590 56.400 -0.124 0.000 0.753 148 E CB 1.808 31.472 29.700 -0.060 0.000 1.213 148 E HN 0.525 nan 8.360 nan 0.000 0.432 149 E N 3.389 123.548 120.200 -0.068 0.000 2.384 149 E HA 0.114 4.464 4.350 0.000 0.000 0.266 149 E C -2.011 174.600 176.600 0.018 0.000 1.012 149 E CA -1.251 55.158 56.400 0.016 0.000 0.901 149 E CB 0.352 30.116 29.700 0.107 0.000 0.967 149 E HN 0.336 nan 8.360 nan 0.000 0.435 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.111 63.100 0.019 0.000 0.800 150 P CB 0.000 31.713 31.700 0.022 0.000 0.726