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 3g71_1_R 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 0.000 174.825 174.900 -0.124 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 2 I N -1.886 118.581 120.570 -0.172 0.000 3.223 2 I HA 0.873 5.043 4.170 0.000 0.000 0.317 2 I C 0.140 176.115 176.117 -0.237 0.000 1.050 2 I CA -0.670 60.487 61.300 -0.239 0.000 1.069 2 I CB 1.730 39.499 38.000 -0.386 0.000 1.406 2 I HN 0.401 nan 8.210 nan 0.000 0.596 3 S N -0.371 115.181 115.700 -0.248 0.000 2.661 3 S HA 0.504 4.974 4.470 0.000 0.000 0.285 3 S C -1.248 173.212 174.600 -0.233 0.000 1.138 3 S CA -0.459 57.617 58.200 -0.207 0.000 0.855 3 S CB 1.198 64.354 63.200 -0.075 0.000 1.136 3 S HN 0.454 nan 8.310 nan 0.000 0.484 4 Y N 2.151 122.427 120.300 -0.040 0.000 2.605 4 Y HA 0.045 4.595 4.550 0.000 0.000 0.336 4 Y C 1.940 177.815 175.900 -0.042 0.000 1.111 4 Y CA -0.020 58.068 58.100 -0.020 0.000 1.422 4 Y CB 0.249 38.703 38.460 -0.011 0.000 1.193 4 Y HN 0.763 nan 8.280 nan 0.000 0.526 5 S N 0.625 116.377 115.700 0.087 0.000 2.522 5 S HA 0.091 4.561 4.470 0.000 0.000 0.227 5 S C 0.343 174.913 174.600 -0.051 0.000 0.986 5 S CA -0.026 58.188 58.200 0.024 0.000 0.929 5 S CB -0.161 63.087 63.200 0.080 0.000 0.769 5 S HN 0.279 nan 8.310 nan 0.000 0.529 6 V N 1.689 121.536 119.914 -0.112 0.000 2.680 6 V HA 0.368 4.488 4.120 0.000 0.000 0.309 6 V C -0.198 175.846 176.094 -0.084 0.000 1.052 6 V CA -1.127 61.068 62.300 -0.176 0.000 0.908 6 V CB 1.978 33.544 31.823 -0.427 0.000 1.001 6 V HN 0.295 nan 8.190 nan 0.000 0.431 7 E N 2.043 122.201 120.200 -0.071 0.000 2.398 7 E HA 0.552 4.902 4.350 0.000 0.000 0.263 7 E C -0.235 176.321 176.600 -0.074 0.000 1.046 7 E CA -0.080 56.287 56.400 -0.056 0.000 0.908 7 E CB 1.163 30.839 29.700 -0.040 0.000 0.963 7 E HN 0.840 nan 8.360 nan 0.000 0.431 8 A N 2.763 125.533 122.820 -0.083 0.000 2.402 8 A HA 0.190 4.510 4.320 0.000 0.000 0.291 8 A C -1.268 176.275 177.584 -0.069 0.000 1.051 8 A CA -0.832 51.149 52.037 -0.093 0.000 0.716 8 A CB 1.343 20.248 19.000 -0.158 0.000 1.223 8 A HN 0.551 nan 8.150 nan 0.000 0.425 9 D N 4.645 125.020 120.400 -0.042 0.000 2.344 9 D HA 0.229 4.869 4.640 0.000 0.000 0.253 9 D C -0.897 175.403 176.300 -0.001 0.000 1.255 9 D CA -1.727 52.264 54.000 -0.015 0.000 0.894 9 D CB 1.158 41.958 40.800 0.001 0.000 1.067 9 D HN 0.261 nan 8.370 nan 0.000 0.492 10 P HA -0.179 nan 4.420 nan 0.000 0.218 10 P C 0.520 177.888 177.300 0.114 0.000 1.146 10 P CA 0.905 64.025 63.100 0.032 0.000 0.820 10 P CB 0.532 32.243 31.700 0.019 0.000 0.778 11 D N -0.303 120.159 120.400 0.102 0.000 2.178 11 D HA -0.065 4.575 4.640 0.000 0.000 0.202 11 D C 1.499 177.966 176.300 0.278 0.000 0.974 11 D CA 1.733 55.812 54.000 0.132 0.000 0.841 11 D CB -0.544 40.291 40.800 0.060 0.000 0.953 11 D HN 0.328 nan 8.370 nan 0.000 0.478 12 T N -3.435 111.264 114.554 0.241 0.000 3.296 12 T HA 0.325 4.675 4.350 0.000 0.000 0.285 12 T C 0.313 175.024 174.700 0.018 0.000 1.014 12 T CA -0.536 61.728 62.100 0.275 0.000 0.920 12 T CB 0.620 69.573 68.868 0.142 0.000 1.143 12 T HN -0.185 nan 8.240 nan 0.000 0.522 13 T N 1.068 115.577 114.554 -0.076 0.000 2.883 13 T HA 0.738 5.088 4.350 0.000 0.000 0.301 13 T C -1.843 172.641 174.700 -0.361 0.000 1.158 13 T CA -0.381 61.549 62.100 -0.284 0.000 1.007 13 T CB 1.728 70.509 68.868 -0.145 0.000 1.186 13 T HN 0.493 nan 8.240 nan 0.000 0.499 14 A N 2.780 125.391 122.820 -0.348 0.000 2.393 14 A HA 0.829 5.149 4.320 0.000 0.000 0.306 14 A C -0.889 176.607 177.584 -0.145 0.000 1.050 14 A CA -0.711 51.187 52.037 -0.231 0.000 0.724 14 A CB 1.245 20.087 19.000 -0.264 0.000 1.248 14 A HN 0.721 nan 8.150 nan 0.000 0.424 15 K N 0.320 120.656 120.400 -0.107 0.000 2.221 15 K HA 0.855 5.175 4.320 0.000 0.000 0.243 15 K C -0.626 176.012 176.600 0.063 0.000 0.968 15 K CA -0.508 55.729 56.287 -0.084 0.000 0.846 15 K CB 2.478 34.790 32.500 -0.313 0.000 1.141 15 K HN 1.031 nan 8.250 nan 0.000 0.434 16 A N 2.098 125.033 122.820 0.192 0.000 2.589 16 A HA 0.687 5.007 4.320 0.000 0.000 0.296 16 A C -1.493 176.187 177.584 0.159 0.000 1.062 16 A CA -0.714 51.414 52.037 0.152 0.000 0.686 16 A CB 1.413 20.454 19.000 0.070 0.000 1.282 16 A HN 0.612 nan 8.150 nan 0.000 0.404 17 M N 1.564 121.199 119.600 0.057 0.000 2.531 17 M HA 0.532 5.012 4.480 0.000 0.000 0.286 17 M C -1.726 174.532 176.300 -0.070 0.000 1.232 17 M CA -0.420 54.854 55.300 -0.043 0.000 0.877 17 M CB 2.371 34.903 32.600 -0.113 0.000 1.726 17 M HN 0.631 nan 8.290 nan 0.000 0.463 18 L N 2.568 123.726 121.223 -0.108 0.000 2.362 18 L HA 0.622 4.962 4.340 0.000 0.000 0.275 18 L C -0.714 176.102 176.870 -0.091 0.000 0.998 18 L CA -0.978 53.799 54.840 -0.106 0.000 0.820 18 L CB 1.691 43.656 42.059 -0.156 0.000 1.270 18 L HN 0.574 nan 8.230 nan 0.000 0.415 19 R N 2.310 122.768 120.500 -0.070 0.000 2.562 19 R HA 0.285 4.625 4.340 0.000 0.000 0.298 19 R C -0.189 176.081 176.300 -0.051 0.000 0.961 19 R CA -0.769 55.293 56.100 -0.064 0.000 0.881 19 R CB 1.461 31.726 30.300 -0.058 0.000 1.159 19 R HN 0.616 nan 8.270 nan 0.000 0.450 20 E N 1.301 121.469 120.200 -0.052 0.000 2.257 20 E HA -0.252 4.098 4.350 0.000 0.000 0.224 20 E C -0.408 176.173 176.600 -0.032 0.000 1.286 20 E CA 0.732 57.105 56.400 -0.045 0.000 0.716 20 E CB -0.443 29.233 29.700 -0.040 0.000 1.159 20 E HN 0.167 nan 8.360 nan 0.000 0.367 21 R N 1.128 121.610 120.500 -0.029 0.000 2.370 21 R HA 0.082 4.422 4.340 0.000 0.000 0.309 21 R C 0.369 176.668 176.300 -0.002 0.000 1.059 21 R CA 0.229 56.322 56.100 -0.013 0.000 0.981 21 R CB 0.407 30.699 30.300 -0.013 0.000 0.972 21 R HN 0.322 nan 8.270 nan 0.000 0.437 22 Q N 4.522 124.323 119.800 0.002 0.000 2.534 22 Q HA 0.211 4.551 4.340 0.000 0.000 0.223 22 Q C 0.123 176.134 176.000 0.019 0.000 1.239 22 Q CA 0.214 56.019 55.803 0.004 0.000 0.936 22 Q CB 0.317 29.056 28.738 0.003 0.000 1.457 22 Q HN 0.480 nan 8.270 nan 0.000 0.547 23 M N -1.817 117.798 119.600 0.025 0.000 2.721 23 M HA 0.460 4.940 4.480 0.000 0.000 0.271 23 M C -0.732 175.581 176.300 0.022 0.000 1.259 23 M CA -1.090 54.237 55.300 0.045 0.000 0.835 23 M CB 1.707 34.364 32.600 0.095 0.000 1.689 23 M HN 0.063 nan 8.290 nan 0.000 0.470 24 S N 0.531 116.217 115.700 -0.022 0.000 2.516 24 S HA 0.192 4.662 4.470 0.000 0.000 0.282 24 S C 0.298 174.882 174.600 -0.026 0.000 1.286 24 S CA -0.438 57.672 58.200 -0.150 0.000 1.066 24 S CB 0.073 62.928 63.200 -0.576 0.000 0.884 24 S HN 0.651 nan 8.310 nan 0.000 0.491 25 F N 5.565 125.405 119.950 -0.183 0.000 2.206 25 F HA 0.110 4.637 4.527 0.000 0.000 0.298 25 F C 1.862 177.544 175.800 -0.197 0.000 1.090 25 F CA 1.451 59.366 58.000 -0.142 0.000 1.323 25 F CB -0.356 38.557 39.000 -0.145 0.000 1.028 25 F HN 0.685 nan 8.300 nan 0.000 0.492 26 K N -0.770 119.361 120.400 -0.448 0.000 2.147 26 K HA -0.175 4.145 4.320 0.000 0.000 0.205 26 K C 1.919 178.261 176.600 -0.431 0.000 1.049 26 K CA 1.796 57.678 56.287 -0.675 0.000 0.936 26 K CB -0.475 31.570 32.500 -0.758 0.000 0.722 26 K HN 0.509 nan 8.250 nan 0.000 0.446 27 H N -0.621 118.233 119.070 -0.359 0.000 2.436 27 H HA 0.046 4.602 4.556 0.000 0.000 0.294 27 H C 2.129 177.312 175.328 -0.242 0.000 1.048 27 H CA 0.502 56.361 56.048 -0.315 0.000 1.353 27 H CB 0.395 30.111 29.762 -0.076 0.000 1.414 27 H HN 0.076 nan 8.280 nan 0.000 0.536 28 S N 0.659 116.351 115.700 -0.012 0.000 2.383 28 S HA -0.101 4.369 4.470 0.000 0.000 0.227 28 S C 1.858 176.404 174.600 -0.090 0.000 1.026 28 S CA 0.937 59.181 58.200 0.074 0.000 0.981 28 S CB 0.023 63.404 63.200 0.301 0.000 0.818 28 S HN 0.382 nan 8.310 nan 0.000 0.472 29 K N 1.538 121.771 120.400 -0.278 0.000 2.057 29 K HA -0.001 4.319 4.320 0.000 0.000 0.207 29 K C 2.430 178.881 176.600 -0.248 0.000 1.049 29 K CA 1.221 57.327 56.287 -0.302 0.000 0.931 29 K CB -0.330 31.924 32.500 -0.410 0.000 0.714 29 K HN 0.333 nan 8.250 nan 0.000 0.440 30 A N 1.462 124.113 122.820 -0.282 0.000 1.933 30 A HA -0.132 4.188 4.320 0.000 0.000 0.218 30 A C 2.120 179.592 177.584 -0.187 0.000 1.175 30 A CA 1.256 53.146 52.037 -0.245 0.000 0.628 30 A CB -0.514 18.271 19.000 -0.357 0.000 0.814 30 A HN 0.162 nan 8.150 nan 0.000 0.444 31 I N -0.498 119.910 120.570 -0.270 0.000 2.233 31 I HA -0.207 3.963 4.170 0.000 0.000 0.243 31 I C 3.005 178.886 176.117 -0.393 0.000 1.093 31 I CA 0.887 61.957 61.300 -0.383 0.000 1.380 31 I CB -0.414 37.113 38.000 -0.788 0.000 1.067 31 I HN 0.341 nan 8.210 nan 0.000 0.413 32 A N 1.046 123.649 122.820 -0.361 0.000 1.873 32 A HA -0.295 4.025 4.320 0.000 0.000 0.218 32 A C 2.443 179.957 177.584 -0.116 0.000 1.193 32 A CA 2.177 54.150 52.037 -0.108 0.000 0.629 32 A CB -0.817 18.205 19.000 0.035 0.000 0.826 32 A HN 0.369 nan 8.150 nan 0.000 0.447 33 R N -0.580 119.834 120.500 -0.144 0.000 2.096 33 R HA -0.238 4.102 4.340 0.000 0.000 0.240 33 R C 2.125 178.338 176.300 -0.145 0.000 1.139 33 R CA 2.118 58.133 56.100 -0.141 0.000 0.952 33 R CB -0.254 29.948 30.300 -0.163 0.000 0.854 33 R HN 0.538 nan 8.270 nan 0.000 0.436 34 E N 0.691 120.794 120.200 -0.160 0.000 2.107 34 E HA -0.120 4.231 4.350 0.000 0.000 0.191 34 E C 1.849 178.288 176.600 -0.269 0.000 0.982 34 E CA 1.444 57.721 56.400 -0.206 0.000 0.809 34 E CB -0.157 29.438 29.700 -0.175 0.000 0.756 34 E HN 0.653 nan 8.360 nan 0.000 0.459 35 I N -1.853 118.597 120.570 -0.200 0.000 3.251 35 I HA 0.102 4.272 4.170 0.000 0.000 0.277 35 I C 0.924 176.988 176.117 -0.088 0.000 1.268 35 I CA -0.029 61.180 61.300 -0.151 0.000 1.449 35 I CB -0.138 37.842 38.000 -0.034 0.000 1.083 35 I HN -0.173 nan 8.210 nan 0.000 0.464 36 K N 2.135 122.486 120.400 -0.082 0.000 2.451 36 K HA 0.277 4.597 4.320 0.000 0.000 0.280 36 K C 1.149 177.716 176.600 -0.055 0.000 1.020 36 K CA 1.115 57.372 56.287 -0.051 0.000 1.008 36 K CB 0.318 32.785 32.500 -0.054 0.000 0.917 36 K HN 0.510 nan 8.250 nan 0.000 0.478 37 G N 3.347 112.129 108.800 -0.030 0.000 2.284 37 G HA2 -0.265 3.695 3.960 0.000 0.000 0.230 37 G HA3 -0.265 3.695 3.960 0.000 0.000 0.230 37 G C -0.132 174.749 174.900 -0.032 0.000 1.021 37 G CA -0.015 45.067 45.100 -0.029 0.000 0.619 37 G HN 0.596 nan 8.290 nan 0.000 0.510 38 K N 1.088 121.460 120.400 -0.046 0.000 2.219 38 K HA 0.459 4.779 4.320 0.000 0.000 0.258 38 K C 0.399 176.992 176.600 -0.012 0.000 1.008 38 K CA 0.215 56.477 56.287 -0.042 0.000 0.928 38 K CB 0.462 32.920 32.500 -0.070 0.000 0.983 38 K HN 0.110 nan 8.250 nan 0.000 0.484 39 T N 1.037 115.589 114.554 -0.002 0.000 2.913 39 T HA 0.109 4.459 4.350 0.000 0.000 0.297 39 T C 1.390 176.104 174.700 0.023 0.000 1.029 39 T CA 0.028 62.134 62.100 0.010 0.000 1.104 39 T CB 1.230 70.106 68.868 0.013 0.000 0.964 39 T HN 0.663 nan 8.240 nan 0.000 0.532 40 A N 3.156 125.991 122.820 0.026 0.000 1.958 40 A HA -0.058 4.262 4.320 0.000 0.000 0.221 40 A C 2.364 179.979 177.584 0.052 0.000 1.178 40 A CA 2.262 54.323 52.037 0.040 0.000 0.642 40 A CB -1.174 17.845 19.000 0.031 0.000 0.816 40 A HN 0.919 nan 8.150 nan 0.000 0.453 41 G N -1.085 107.742 108.800 0.046 0.000 2.408 41 G HA2 -0.099 3.861 3.960 0.000 0.000 0.215 41 G HA3 -0.099 3.861 3.960 0.000 0.000 0.215 41 G C 1.418 176.353 174.900 0.059 0.000 1.156 41 G CA 0.811 45.941 45.100 0.050 0.000 0.793 41 G HN 0.644 nan 8.290 nan 0.000 0.535 42 E N 0.466 120.697 120.200 0.053 0.000 2.106 42 E HA -0.015 4.335 4.350 0.000 0.000 0.192 42 E C 2.878 179.538 176.600 0.100 0.000 0.984 42 E CA 0.734 57.170 56.400 0.060 0.000 0.806 42 E CB -0.113 29.604 29.700 0.027 0.000 0.750 42 E HN 0.400 nan 8.360 nan 0.000 0.458 43 A N 0.751 123.626 122.820 0.091 0.000 1.930 43 A HA -0.124 4.196 4.320 0.000 0.000 0.217 43 A C 2.440 180.130 177.584 0.177 0.000 1.175 43 A CA 1.007 53.128 52.037 0.140 0.000 0.627 43 A CB -0.450 18.614 19.000 0.106 0.000 0.815 43 A HN 0.106 nan 8.150 nan 0.000 0.443 44 V N 0.544 120.532 119.914 0.123 0.000 2.307 44 V HA -0.209 3.911 4.120 0.000 0.000 0.245 44 V C 2.104 178.253 176.094 0.092 0.000 1.045 44 V CA 2.141 64.502 62.300 0.103 0.000 1.024 44 V CB -0.756 31.113 31.823 0.077 0.000 0.651 44 V HN 0.492 nan 8.190 nan 0.000 0.449 45 D N -1.017 119.440 120.400 0.095 0.000 2.178 45 D HA -0.194 4.446 4.640 0.000 0.000 0.201 45 D C 1.918 178.275 176.300 0.095 0.000 0.980 45 D CA 1.508 55.557 54.000 0.081 0.000 0.842 45 D CB -0.134 40.713 40.800 0.078 0.000 0.948 45 D HN 0.590 nan 8.370 nan 0.000 0.472 46 Y N 1.578 121.891 120.300 0.021 0.000 2.133 46 Y HA -0.116 4.434 4.550 0.000 0.000 0.287 46 Y C 2.233 178.145 175.900 0.021 0.000 1.134 46 Y CA 1.249 59.359 58.100 0.016 0.000 1.133 46 Y CB -0.558 37.905 38.460 0.005 0.000 0.987 46 Y HN -0.141 nan 8.280 nan 0.000 0.502 47 L N 0.160 121.327 121.223 -0.093 0.000 2.191 47 L HA -0.191 4.149 4.340 0.000 0.000 0.212 47 L C 2.243 179.043 176.870 -0.116 0.000 1.103 47 L CA 1.606 56.352 54.840 -0.156 0.000 0.769 47 L CB -0.495 41.583 42.059 0.031 0.000 0.908 47 L HN 0.314 nan 8.230 nan 0.000 0.438 48 E N 0.048 120.214 120.200 -0.057 0.000 2.152 48 E HA -0.129 4.221 4.350 0.000 0.000 0.192 48 E C 2.272 178.834 176.600 -0.064 0.000 0.983 48 E CA 0.916 57.294 56.400 -0.036 0.000 0.818 48 E CB -0.066 29.631 29.700 -0.003 0.000 0.758 48 E HN 0.485 nan 8.360 nan 0.000 0.467 49 A N 0.649 123.410 122.820 -0.098 0.000 2.066 49 A HA -0.053 4.267 4.320 0.000 0.000 0.218 49 A C 2.306 179.820 177.584 -0.116 0.000 1.157 49 A CA 0.597 52.578 52.037 -0.093 0.000 0.670 49 A CB -0.087 18.870 19.000 -0.072 0.000 0.804 49 A HN 0.082 nan 8.150 nan 0.000 0.453 50 V N -0.076 119.719 119.914 -0.197 0.000 2.407 50 V HA -0.174 3.946 4.120 0.000 0.000 0.245 50 V C 2.322 178.402 176.094 -0.023 0.000 1.041 50 V CA 1.688 63.915 62.300 -0.121 0.000 1.040 50 V CB -0.589 31.068 31.823 -0.277 0.000 0.671 50 V HN 0.559 nan 8.190 nan 0.000 0.455 51 I N 0.147 120.684 120.570 -0.055 0.000 2.286 51 I HA -0.219 3.951 4.170 0.000 0.000 0.248 51 I C 2.523 178.603 176.117 -0.060 0.000 1.115 51 I CA 1.451 62.731 61.300 -0.033 0.000 1.392 51 I CB -0.178 37.810 38.000 -0.020 0.000 1.065 51 I HN 0.301 nan 8.210 nan 0.000 0.418 52 E N 0.706 120.862 120.200 -0.074 0.000 2.216 52 E HA -0.017 4.333 4.350 0.000 0.000 0.192 52 E C 1.472 177.973 176.600 -0.164 0.000 0.988 52 E CA 0.952 57.297 56.400 -0.093 0.000 0.834 52 E CB 0.030 29.690 29.700 -0.068 0.000 0.772 52 E HN 0.414 nan 8.360 nan 0.000 0.479 53 G N 0.323 109.000 108.800 -0.206 0.000 2.134 53 G HA2 -0.204 3.756 3.960 0.000 0.000 0.209 53 G HA3 -0.204 3.756 3.960 0.000 0.000 0.209 53 G C 0.376 175.111 174.900 -0.274 0.000 0.993 53 G CA 0.402 45.208 45.100 -0.490 0.000 0.669 53 G HN 0.290 nan 8.290 nan 0.000 0.519 54 D N -0.470 119.888 120.400 -0.070 0.000 2.367 54 D HA 0.219 4.859 4.640 0.000 0.000 0.207 54 D C 0.972 177.322 176.300 0.084 0.000 1.034 54 D CA 0.787 54.788 54.000 0.002 0.000 0.861 54 D CB 0.582 41.373 40.800 -0.015 0.000 0.943 54 D HN 0.475 nan 8.370 nan 0.000 0.515 55 Q N 0.593 120.468 119.800 0.125 0.000 2.269 55 Q HA 0.314 4.654 4.340 0.000 0.000 0.263 55 Q C -2.739 173.305 176.000 0.073 0.000 0.983 55 Q CA -1.729 54.128 55.803 0.090 0.000 0.777 55 Q CB 3.404 32.118 28.738 -0.040 0.000 1.273 55 Q HN -0.101 nan 8.270 nan 0.000 0.440 56 P HA 0.205 nan 4.420 nan 0.000 0.286 56 P C -0.816 176.404 177.300 -0.134 0.000 1.261 56 P CA -0.426 62.459 63.100 -0.358 0.000 0.821 56 P CB 1.435 32.860 31.700 -0.459 0.000 1.013 57 V N 5.279 125.088 119.914 -0.176 0.000 2.406 57 V HA 0.202 4.322 4.120 0.000 0.000 0.272 57 V C -2.045 174.108 176.094 0.097 0.000 1.043 57 V CA -1.885 60.459 62.300 0.073 0.000 0.915 57 V CB 0.802 32.718 31.823 0.153 0.000 0.988 57 V HN 0.509 nan 8.190 nan 0.000 0.466 58 P HA 0.130 nan 4.420 nan 0.000 0.266 58 P C -0.650 176.851 177.300 0.335 0.000 1.215 58 P CA 0.364 63.577 63.100 0.188 0.000 0.763 58 P CB 0.033 31.776 31.700 0.072 0.000 0.806 59 F N 3.713 123.690 119.950 0.046 0.000 2.313 59 F HA 0.238 4.765 4.527 0.000 0.000 0.369 59 F C 1.460 177.280 175.800 0.033 0.000 1.109 59 F CA -0.457 57.562 58.000 0.031 0.000 1.132 59 F CB 1.015 40.069 39.000 0.091 0.000 1.291 59 F HN 0.262 nan 8.300 nan 0.000 0.496 60 K N 1.593 121.892 120.400 -0.169 0.000 2.276 60 K HA -0.027 4.293 4.320 0.000 0.000 0.198 60 K C 1.564 177.974 176.600 -0.317 0.000 1.052 60 K CA 0.358 56.293 56.287 -0.587 0.000 0.984 60 K CB 0.352 32.262 32.500 -0.983 0.000 0.836 60 K HN 0.570 nan 8.250 nan 0.000 0.490 61 Q N -0.004 119.615 119.800 -0.301 0.000 2.387 61 Q HA 0.014 4.354 4.340 0.000 0.000 0.208 61 Q C 0.205 175.931 176.000 -0.456 0.000 0.935 61 Q CA 0.365 55.920 55.803 -0.413 0.000 0.891 61 Q CB 0.716 29.098 28.738 -0.594 0.000 1.007 61 Q HN 0.307 nan 8.270 nan 0.000 0.548 62 H N 1.769 120.787 119.070 -0.086 0.000 2.508 62 H HA 0.146 4.702 4.556 0.000 0.000 0.224 62 H C -0.360 175.042 175.328 0.123 0.000 1.723 62 H CA -0.076 55.948 56.048 -0.041 0.000 1.251 62 H CB -0.001 29.661 29.762 -0.166 0.000 1.627 62 H HN 0.414 nan 8.280 nan 0.000 0.543 63 N N -0.349 118.495 118.700 0.239 0.000 2.177 63 N HA -0.078 4.662 4.740 0.000 0.000 0.218 63 N C 0.046 175.692 175.510 0.227 0.000 1.182 63 N CA -0.335 52.908 53.050 0.322 0.000 0.882 63 N CB 0.137 38.858 38.487 0.390 0.000 1.052 63 N HN 0.078 nan 8.380 nan 0.000 0.519 64 S N -0.332 115.473 115.700 0.175 0.000 2.506 64 S HA 0.449 4.919 4.470 0.000 0.000 0.291 64 S C 1.372 176.037 174.600 0.109 0.000 1.230 64 S CA 0.181 58.455 58.200 0.123 0.000 1.107 64 S CB 0.090 63.348 63.200 0.097 0.000 0.942 64 S HN 0.687 nan 8.310 nan 0.000 0.502 65 G N 1.862 110.710 108.800 0.080 0.000 2.195 65 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 65 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 65 G C 0.077 175.004 174.900 0.044 0.000 0.984 65 G CA -0.159 44.971 45.100 0.051 0.000 0.633 65 G HN 1.167 nan 8.290 nan 0.000 0.525 66 V N 1.959 121.922 119.914 0.081 0.000 2.521 66 V HA 0.521 4.641 4.120 0.000 0.000 0.286 66 V C 1.500 177.608 176.094 0.024 0.000 1.034 66 V CA 0.229 62.563 62.300 0.056 0.000 1.045 66 V CB 0.967 32.848 31.823 0.097 0.000 0.974 66 V HN 0.768 nan 8.190 nan 0.000 0.480 67 G N 3.231 112.016 108.800 -0.025 0.000 2.442 67 G HA2 0.237 4.197 3.960 0.000 0.000 0.249 67 G HA3 0.237 4.197 3.960 0.000 0.000 0.249 67 G C -0.209 174.706 174.900 0.024 0.000 1.263 67 G CA -0.390 44.675 45.100 -0.058 0.000 0.846 67 G HN 0.860 nan 8.290 nan 0.000 0.555 68 H N 1.081 120.098 119.070 -0.089 0.000 2.815 68 H HA 0.157 4.713 4.556 0.000 0.000 0.350 68 H C -0.000 175.274 175.328 -0.089 0.000 1.080 68 H CA -0.110 55.872 56.048 -0.109 0.000 1.433 68 H CB 0.915 30.606 29.762 -0.118 0.000 1.432 68 H HN 0.104 nan 8.280 nan 0.000 0.592 69 K N 1.638 122.048 120.400 0.018 0.000 2.345 69 K HA 0.092 4.412 4.320 0.000 0.000 0.255 69 K C 0.817 177.409 176.600 -0.013 0.000 0.934 69 K CA -0.411 55.868 56.287 -0.013 0.000 0.801 69 K CB 2.035 34.485 32.500 -0.082 0.000 1.137 69 K HN 0.723 nan 8.250 nan 0.000 0.424 70 S N 2.122 117.826 115.700 0.007 0.000 2.382 70 S HA -0.136 4.334 4.470 0.000 0.000 0.228 70 S C 1.287 175.890 174.600 0.005 0.000 1.027 70 S CA 0.961 59.163 58.200 0.003 0.000 0.991 70 S CB -0.058 63.149 63.200 0.012 0.000 0.823 70 S HN 0.552 nan 8.310 nan 0.000 0.469 71 K N 0.887 121.298 120.400 0.018 0.000 2.439 71 K HA 0.152 4.472 4.320 0.000 0.000 0.197 71 K C -0.148 176.469 176.600 0.028 0.000 1.041 71 K CA 0.213 56.517 56.287 0.029 0.000 0.970 71 K CB -0.185 32.345 32.500 0.050 0.000 0.773 71 K HN 0.253 nan 8.250 nan 0.000 0.479 72 V N 2.812 122.735 119.914 0.015 0.000 2.446 72 V HA -0.026 4.094 4.120 0.000 0.000 0.276 72 V C -0.113 176.004 176.094 0.040 0.000 1.030 72 V CA -0.161 62.163 62.300 0.039 0.000 1.033 72 V CB 0.692 32.545 31.823 0.050 0.000 0.993 72 V HN 0.101 nan 8.190 nan 0.000 0.477 73 D N 3.608 124.039 120.400 0.052 0.000 2.198 73 D HA 0.543 5.183 4.640 0.000 0.000 0.245 73 D C 0.990 177.334 176.300 0.073 0.000 1.079 73 D CA 0.994 55.020 54.000 0.043 0.000 0.854 73 D CB 1.470 42.287 40.800 0.027 0.000 1.148 73 D HN 0.746 nan 8.370 nan 0.000 0.456 74 G N 3.150 111.989 108.800 0.065 0.000 2.212 74 G HA2 -0.262 3.698 3.960 0.000 0.000 0.266 74 G HA3 -0.262 3.698 3.960 0.000 0.000 0.266 74 G C 0.096 175.120 174.900 0.207 0.000 0.978 74 G CA 0.428 45.587 45.100 0.097 0.000 0.632 74 G HN 0.496 nan 8.290 nan 0.000 0.537 75 W N 0.027 121.284 121.300 -0.072 0.000 3.098 75 W HA 0.465 5.125 4.660 0.000 0.000 0.367 75 W C 0.065 176.498 176.519 -0.144 0.000 1.163 75 W CA 0.387 57.676 57.345 -0.094 0.000 1.113 75 W CB 1.215 30.633 29.460 -0.070 0.000 1.501 75 W HN 0.074 nan 8.180 nan 0.000 0.598 76 D N 0.730 120.529 120.400 -1.002 0.000 2.929 76 D HA 0.199 4.839 4.640 0.000 0.000 0.291 76 D C 0.292 176.278 176.300 -0.525 0.000 1.086 76 D CA 0.215 53.691 54.000 -0.874 0.000 0.971 76 D CB -0.582 39.380 40.800 -1.397 0.000 1.275 76 D HN 0.253 nan 8.370 nan 0.000 0.469 77 A N 0.007 122.587 122.820 -0.399 0.000 2.331 77 A HA 0.688 5.008 4.320 0.000 0.000 0.283 77 A C 0.410 178.065 177.584 0.118 0.000 1.142 77 A CA 0.241 52.298 52.037 0.033 0.000 0.812 77 A CB 0.755 19.866 19.000 0.184 0.000 1.074 77 A HN 0.471 nan 8.150 nan 0.000 0.497 78 G N 0.980 109.704 108.800 -0.128 0.000 2.677 78 G HA2 0.638 4.598 3.960 0.000 0.000 0.291 78 G HA3 0.638 4.598 3.960 0.000 0.000 0.291 78 G C -0.932 173.510 174.900 -0.762 0.000 1.435 78 G CA -0.661 44.207 45.100 -0.386 0.000 0.826 78 G HN 0.815 nan 8.290 nan 0.000 0.491 79 R N -1.595 118.211 120.500 -1.156 0.000 2.929 79 R HA 0.492 4.832 4.340 0.000 0.000 0.259 79 R C -1.433 174.283 176.300 -0.973 0.000 1.141 79 R CA -0.872 54.578 56.100 -1.084 0.000 0.991 79 R CB 1.631 31.271 30.300 -1.099 0.000 1.287 79 R HN 0.506 nan 8.270 nan 0.000 0.450 80 Y N 1.018 121.153 120.300 -0.276 0.000 2.747 80 Y HA 0.277 4.827 4.550 0.000 0.000 0.362 80 Y C -1.933 173.885 175.900 -0.135 0.000 1.026 80 Y CA -1.919 56.078 58.100 -0.171 0.000 1.135 80 Y CB 0.768 39.149 38.460 -0.131 0.000 1.175 80 Y HN 0.162 nan 8.280 nan 0.000 0.643 81 P HA 0.027 nan 4.420 nan 0.000 0.268 81 P C 0.298 177.621 177.300 0.038 0.000 1.485 81 P CA 0.144 63.209 63.100 -0.058 0.000 1.102 81 P CB 0.684 32.258 31.700 -0.210 0.000 1.501 82 E N 2.935 123.172 120.200 0.061 0.000 2.106 82 E HA -0.209 4.141 4.350 0.000 0.000 0.192 82 E C 1.743 178.393 176.600 0.083 0.000 0.984 82 E CA 0.726 57.161 56.400 0.059 0.000 0.806 82 E CB -0.178 29.547 29.700 0.043 0.000 0.750 82 E HN 0.263 nan 8.360 nan 0.000 0.458 83 K N 0.806 121.272 120.400 0.109 0.000 2.001 83 K HA -0.088 4.232 4.320 0.000 0.000 0.208 83 K C 2.267 178.957 176.600 0.150 0.000 1.048 83 K CA 1.306 57.663 56.287 0.118 0.000 0.932 83 K CB -0.302 32.271 32.500 0.123 0.000 0.715 83 K HN 0.206 nan 8.250 nan 0.000 0.437 84 A N 0.346 123.282 122.820 0.193 0.000 2.019 84 A HA -0.097 4.223 4.320 0.000 0.000 0.219 84 A C 2.091 179.857 177.584 0.303 0.000 1.164 84 A CA 1.841 54.035 52.037 0.262 0.000 0.644 84 A CB -0.394 18.772 19.000 0.276 0.000 0.805 84 A HN 0.337 nan 8.150 nan 0.000 0.449 85 S N -0.483 115.318 115.700 0.168 0.000 2.387 85 S HA -0.075 4.395 4.470 0.000 0.000 0.226 85 S C 1.893 176.596 174.600 0.172 0.000 1.026 85 S CA 1.285 59.564 58.200 0.132 0.000 0.972 85 S CB -0.144 63.075 63.200 0.032 0.000 0.814 85 S HN 0.626 nan 8.310 nan 0.000 0.477 86 K N 1.262 121.743 120.400 0.133 0.000 2.211 86 K HA 0.051 4.371 4.320 0.000 0.000 0.203 86 K C 2.174 178.846 176.600 0.119 0.000 1.050 86 K CA 1.042 57.392 56.287 0.106 0.000 0.945 86 K CB -0.183 32.364 32.500 0.077 0.000 0.732 86 K HN 0.319 nan 8.250 nan 0.000 0.451 87 A N 0.201 123.113 122.820 0.155 0.000 1.970 87 A HA -0.040 4.280 4.320 0.000 0.000 0.216 87 A C 1.728 179.357 177.584 0.075 0.000 1.170 87 A CA 0.820 52.918 52.037 0.101 0.000 0.645 87 A CB -0.382 18.676 19.000 0.097 0.000 0.816 87 A HN 0.164 nan 8.150 nan 0.000 0.447 88 F N -0.017 119.961 119.950 0.046 0.000 2.325 88 F HA 0.052 4.579 4.527 0.000 0.000 0.299 88 F C 1.955 177.783 175.800 0.047 0.000 1.090 88 F CA 0.797 58.826 58.000 0.049 0.000 1.392 88 F CB -0.082 38.953 39.000 0.058 0.000 1.053 88 F HN 0.100 nan 8.300 nan 0.000 0.521 89 L N -0.596 120.750 121.223 0.206 0.000 2.156 89 L HA -0.185 4.155 4.340 0.000 0.000 0.208 89 L C 1.748 178.665 176.870 0.078 0.000 1.095 89 L CA 1.029 55.946 54.840 0.128 0.000 0.770 89 L CB -0.500 41.618 42.059 0.099 0.000 0.914 89 L HN 0.020 nan 8.230 nan 0.000 0.439 90 D N -0.155 120.278 120.400 0.055 0.000 2.183 90 D HA -0.140 4.500 4.640 0.000 0.000 0.203 90 D C 2.007 178.309 176.300 0.004 0.000 0.969 90 D CA 0.807 54.820 54.000 0.023 0.000 0.842 90 D CB 0.106 40.911 40.800 0.009 0.000 0.957 90 D HN 0.133 nan 8.370 nan 0.000 0.484 91 L N 0.137 121.349 121.223 -0.018 0.000 2.109 91 L HA 0.008 4.348 4.340 0.000 0.000 0.207 91 L C 1.890 178.766 176.870 0.011 0.000 1.086 91 L CA 1.254 56.068 54.840 -0.044 0.000 0.760 91 L CB -0.213 41.751 42.059 -0.158 0.000 0.910 91 L HN -0.026 nan 8.230 nan 0.000 0.437 92 L N -0.883 120.369 121.223 0.049 0.000 2.418 92 L HA -0.055 4.285 4.340 0.000 0.000 0.218 92 L C 2.386 179.286 176.870 0.049 0.000 1.125 92 L CA 0.779 55.657 54.840 0.064 0.000 0.835 92 L CB -0.332 41.785 42.059 0.097 0.000 0.953 92 L HN 0.393 nan 8.230 nan 0.000 0.454 93 E N 0.492 120.717 120.200 0.042 0.000 2.112 93 E HA -0.212 4.138 4.350 0.000 0.000 0.190 93 E C 1.843 178.460 176.600 0.029 0.000 0.979 93 E CA 1.002 57.423 56.400 0.036 0.000 0.814 93 E CB 0.201 29.920 29.700 0.032 0.000 0.762 93 E HN 0.426 nan 8.360 nan 0.000 0.460 94 N N 0.117 118.830 118.700 0.022 0.000 2.135 94 N HA -0.117 4.623 4.740 0.000 0.000 0.186 94 N C 1.705 177.230 175.510 0.026 0.000 1.027 94 N CA 1.622 54.683 53.050 0.018 0.000 0.849 94 N CB -0.127 38.367 38.487 0.011 0.000 1.002 94 N HN 0.191 nan 8.380 nan 0.000 0.425 95 A N 0.073 122.909 122.820 0.027 0.000 1.877 95 A HA -0.076 4.244 4.320 0.000 0.000 0.216 95 A C 2.323 179.920 177.584 0.023 0.000 1.186 95 A CA 1.608 53.659 52.037 0.023 0.000 0.620 95 A CB -0.976 18.037 19.000 0.022 0.000 0.822 95 A HN 0.198 nan 8.150 nan 0.000 0.443 96 V N -0.071 119.861 119.914 0.031 0.000 2.626 96 V HA -0.141 3.979 4.120 0.000 0.000 0.252 96 V C 2.684 178.813 176.094 0.059 0.000 1.067 96 V CA 1.735 64.060 62.300 0.041 0.000 1.081 96 V CB -1.236 30.613 31.823 0.044 0.000 0.686 96 V HN 0.633 nan 8.190 nan 0.000 0.468 97 G N 0.071 108.902 108.800 0.052 0.000 2.394 97 G HA2 -0.229 3.731 3.960 0.000 0.000 0.214 97 G HA3 -0.229 3.731 3.960 0.000 0.000 0.214 97 G C 1.362 176.313 174.900 0.085 0.000 1.176 97 G CA 0.884 46.019 45.100 0.057 0.000 0.786 97 G HN 0.595 nan 8.290 nan 0.000 0.533 98 N N 0.876 119.620 118.700 0.073 0.000 2.223 98 N HA -0.029 4.711 4.740 0.000 0.000 0.185 98 N C 2.481 178.088 175.510 0.163 0.000 1.016 98 N CA 0.644 53.757 53.050 0.104 0.000 0.863 98 N CB -0.088 38.438 38.487 0.065 0.000 0.983 98 N HN 0.365 nan 8.380 nan 0.000 0.429 99 A N 1.449 124.345 122.820 0.128 0.000 1.873 99 A HA -0.139 4.181 4.320 0.000 0.000 0.215 99 A C 1.709 179.468 177.584 0.291 0.000 1.186 99 A CA 1.355 53.499 52.037 0.177 0.000 0.616 99 A CB -0.200 18.833 19.000 0.054 0.000 0.823 99 A HN 0.111 nan 8.150 nan 0.000 0.442 100 D N -1.316 119.202 120.400 0.196 0.000 2.144 100 D HA -0.133 4.507 4.640 0.000 0.000 0.200 100 D C 1.684 178.079 176.300 0.159 0.000 0.978 100 D CA 1.608 55.707 54.000 0.164 0.000 0.833 100 D CB -0.485 40.389 40.800 0.122 0.000 0.961 100 D HN 0.671 nan 8.370 nan 0.000 0.470 101 H N 0.820 119.940 119.070 0.083 0.000 2.489 101 H HA 0.021 4.577 4.556 0.000 0.000 0.293 101 H C 1.553 176.916 175.328 0.058 0.000 1.066 101 H CA 1.328 57.411 56.048 0.059 0.000 1.305 101 H CB 0.179 29.973 29.762 0.053 0.000 1.386 101 H HN 0.115 nan 8.280 nan 0.000 0.551 102 Q N -1.358 118.502 119.800 0.099 0.000 2.392 102 Q HA 0.169 4.509 4.340 0.000 0.000 0.203 102 Q C 1.009 176.929 176.000 -0.133 0.000 0.917 102 Q CA 0.397 56.217 55.803 0.029 0.000 0.939 102 Q CB 0.986 29.887 28.738 0.272 0.000 1.063 102 Q HN 0.681 nan 8.270 nan 0.000 0.516 103 G N 0.091 108.845 108.800 -0.076 0.000 2.179 103 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 103 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 103 G C -0.074 174.730 174.900 -0.161 0.000 0.990 103 G CA -0.450 44.554 45.100 -0.158 0.000 0.646 103 G HN 0.220 nan 8.290 nan 0.000 0.517 104 F N 0.802 120.752 119.950 0.001 0.000 2.368 104 F HA 0.552 5.079 4.527 0.000 0.000 0.308 104 F C 0.823 176.630 175.800 0.013 0.000 1.198 104 F CA -0.149 57.855 58.000 0.007 0.000 1.130 104 F CB 0.579 39.586 39.000 0.011 0.000 1.300 104 F HN -0.046 nan 8.300 nan 0.000 0.537 105 D N 0.480 121.035 120.400 0.258 0.000 2.479 105 D HA 0.204 4.844 4.640 0.000 0.000 0.218 105 D C 1.116 177.491 176.300 0.125 0.000 1.131 105 D CA -0.063 54.022 54.000 0.142 0.000 0.916 105 D CB 0.764 41.625 40.800 0.102 0.000 1.022 105 D HN 0.584 nan 8.370 nan 0.000 0.515 106 G N 2.896 111.765 108.800 0.114 0.000 2.529 106 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 106 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 106 G C 1.237 176.162 174.900 0.043 0.000 1.177 106 G CA 0.607 45.748 45.100 0.069 0.000 0.773 106 G HN 0.537 nan 8.290 nan 0.000 0.573 107 E N 0.457 120.686 120.200 0.049 0.000 2.110 107 E HA -0.011 4.339 4.350 0.000 0.000 0.193 107 E C 2.779 179.400 176.600 0.036 0.000 0.988 107 E CA 0.699 57.124 56.400 0.041 0.000 0.804 107 E CB -0.151 29.575 29.700 0.043 0.000 0.745 107 E HN 0.444 nan 8.360 nan 0.000 0.458 108 A N 0.725 123.568 122.820 0.039 0.000 2.206 108 A HA 0.018 4.338 4.320 0.000 0.000 0.211 108 A C 1.170 178.768 177.584 0.025 0.000 1.158 108 A CA 0.157 52.215 52.037 0.034 0.000 0.761 108 A CB -0.192 18.833 19.000 0.042 0.000 0.801 108 A HN 0.106 nan 8.150 nan 0.000 0.473 109 M N 1.225 120.834 119.600 0.014 0.000 2.238 109 M HA 0.105 4.585 4.480 0.000 0.000 0.347 109 M C -0.191 176.101 176.300 -0.013 0.000 1.173 109 M CA 0.301 55.592 55.300 -0.015 0.000 1.147 109 M CB 0.652 33.212 32.600 -0.068 0.000 1.547 109 M HN 0.134 nan 8.290 nan 0.000 0.455 110 T N 3.750 118.294 114.554 -0.016 0.000 2.897 110 T HA 0.372 4.722 4.350 0.000 0.000 0.294 110 T C 0.353 175.049 174.700 -0.008 0.000 1.004 110 T CA -0.420 61.675 62.100 -0.008 0.000 1.106 110 T CB 0.464 69.328 68.868 -0.006 0.000 0.949 110 T HN 0.453 nan 8.240 nan 0.000 0.520 111 I N 3.523 124.096 120.570 0.004 0.000 2.311 111 I HA 0.123 4.293 4.170 0.000 0.000 0.297 111 I C 1.685 177.820 176.117 0.029 0.000 1.131 111 I CA -0.120 61.192 61.300 0.019 0.000 1.289 111 I CB 0.444 38.459 38.000 0.026 0.000 1.446 111 I HN 0.693 nan 8.210 nan 0.000 0.524 112 K N 5.011 125.435 120.400 0.041 0.000 2.057 112 K HA -0.068 4.252 4.320 0.000 0.000 0.206 112 K C 0.573 177.262 176.600 0.147 0.000 1.050 112 K CA 1.208 57.534 56.287 0.065 0.000 0.935 112 K CB 0.312 32.839 32.500 0.045 0.000 0.715 112 K HN 0.556 nan 8.250 nan 0.000 0.439 113 H N -1.064 118.026 119.070 0.032 0.000 2.954 113 H HA 0.329 4.885 4.556 0.000 0.000 0.361 113 H C -2.111 173.270 175.328 0.089 0.000 1.122 113 H CA -0.674 55.410 56.048 0.059 0.000 1.217 113 H CB 2.121 31.927 29.762 0.073 0.000 1.776 113 H HN -0.067 nan 8.280 nan 0.000 0.533 114 V N 3.875 123.559 119.914 -0.383 0.000 2.697 114 V HA 0.691 4.811 4.120 0.000 0.000 0.296 114 V C -1.762 174.177 176.094 -0.257 0.000 1.140 114 V CA 0.160 62.345 62.300 -0.191 0.000 0.921 114 V CB 1.071 32.918 31.823 0.039 0.000 1.036 114 V HN 0.975 nan 8.190 nan 0.000 0.438 115 A N 5.246 127.966 122.820 -0.167 0.000 2.520 115 A HA 1.016 5.336 4.320 0.000 0.000 0.298 115 A C -0.531 177.061 177.584 0.014 0.000 1.051 115 A CA -0.078 51.898 52.037 -0.102 0.000 0.690 115 A CB 1.977 20.901 19.000 -0.128 0.000 1.281 115 A HN 2.121 nan 8.150 nan 0.000 0.402 116 A N 1.301 124.106 122.820 -0.026 0.000 2.312 116 A HA 0.784 5.104 4.320 0.000 0.000 0.326 116 A C -0.820 176.774 177.584 0.017 0.000 1.172 116 A CA -0.356 51.755 52.037 0.124 0.000 0.821 116 A CB 0.363 19.522 19.000 0.265 0.000 1.166 116 A HN 0.947 nan 8.150 nan 0.000 0.493 117 H N 0.511 119.709 119.070 0.213 0.000 2.589 117 H HA 0.392 4.948 4.556 0.000 0.000 0.351 117 H C -0.464 174.657 175.328 -0.344 0.000 1.074 117 H CA -0.583 55.477 56.048 0.020 0.000 1.203 117 H CB 1.621 31.366 29.762 -0.028 0.000 1.558 117 H HN 0.654 nan 8.280 nan 0.000 0.522 118 K N 2.908 122.812 120.400 -0.828 0.000 2.278 118 K HA 0.124 4.444 4.320 0.000 0.000 0.289 118 K C 0.220 176.593 176.600 -0.379 0.000 1.080 118 K CA -0.067 55.677 56.287 -0.905 0.000 0.934 118 K CB 0.370 32.103 32.500 -1.279 0.000 1.093 118 K HN 0.447 nan 8.250 nan 0.000 0.459 119 V N 3.249 123.018 119.914 -0.241 0.000 3.406 119 V HA 0.159 4.279 4.120 0.000 0.000 0.263 119 V C 0.714 176.732 176.094 -0.126 0.000 1.172 119 V CA 1.315 63.528 62.300 -0.145 0.000 1.140 119 V CB 0.061 31.820 31.823 -0.106 0.000 0.784 119 V HN 1.059 nan 8.190 nan 0.000 0.467 120 G N -0.647 108.066 108.800 -0.146 0.000 2.341 120 G HA2 0.216 4.176 3.960 0.000 0.000 0.293 120 G HA3 0.216 4.176 3.960 0.000 0.000 0.293 120 G C -1.544 173.294 174.900 -0.102 0.000 1.298 120 G CA -0.757 44.279 45.100 -0.108 0.000 0.868 120 G HN 0.088 nan 8.290 nan 0.000 0.540 121 E N -0.159 119.998 120.200 -0.073 0.000 2.248 121 E HA 0.364 4.714 4.350 0.000 0.000 0.267 121 E C -0.857 175.720 176.600 -0.037 0.000 0.877 121 E CA -0.680 55.685 56.400 -0.059 0.000 0.759 121 E CB 2.735 32.403 29.700 -0.054 0.000 1.182 121 E HN 0.498 nan 8.360 nan 0.000 0.418 122 Q N 3.000 122.783 119.800 -0.029 0.000 2.349 122 Q HA 0.119 4.459 4.340 0.000 0.000 0.254 122 Q C -0.727 175.275 176.000 0.003 0.000 0.980 122 Q CA -0.300 55.497 55.803 -0.011 0.000 0.924 122 Q CB 0.743 29.479 28.738 -0.005 0.000 1.209 122 Q HN 0.424 nan 8.270 nan 0.000 0.445 123 Q N 1.893 121.699 119.800 0.010 0.000 2.314 123 Q HA 0.476 4.816 4.340 0.000 0.000 0.258 123 Q C -0.178 175.854 176.000 0.053 0.000 0.954 123 Q CA -0.061 55.758 55.803 0.027 0.000 0.890 123 Q CB 1.388 30.137 28.738 0.020 0.000 1.210 123 Q HN 0.755 nan 8.270 nan 0.000 0.410 124 G N 1.214 110.067 108.800 0.089 0.000 2.680 124 G HA2 0.686 4.646 3.960 0.000 0.000 0.290 124 G HA3 0.686 4.646 3.960 0.000 0.000 0.290 124 G C -1.492 173.499 174.900 0.152 0.000 1.355 124 G CA -0.626 44.553 45.100 0.133 0.000 0.903 124 G HN 0.376 nan 8.290 nan 0.000 0.474 125 R N -0.523 120.054 120.500 0.129 0.000 2.574 125 R HA 0.606 4.946 4.340 0.000 0.000 0.288 125 R C -1.132 175.177 176.300 0.015 0.000 1.004 125 R CA -0.832 55.323 56.100 0.092 0.000 0.895 125 R CB 1.899 32.225 30.300 0.043 0.000 1.191 125 R HN 0.492 nan 8.270 nan 0.000 0.444 126 K N 4.093 124.486 120.400 -0.011 0.000 2.358 126 K HA 0.562 4.882 4.320 0.000 0.000 0.260 126 K C -2.675 173.844 176.600 -0.136 0.000 0.956 126 K CA -2.266 53.889 56.287 -0.220 0.000 0.834 126 K CB 1.643 33.839 32.500 -0.507 0.000 1.102 126 K HN 0.258 nan 8.250 nan 0.000 0.431 127 P HA 0.213 nan 4.420 nan 0.000 0.276 127 P C -0.778 176.468 177.300 -0.091 0.000 1.243 127 P CA -0.304 62.742 63.100 -0.090 0.000 0.768 127 P CB 0.764 32.413 31.700 -0.086 0.000 0.856 128 R N 2.176 122.646 120.500 -0.050 0.000 2.843 128 R HA 0.761 5.101 4.340 0.000 0.000 0.232 128 R C 0.304 176.589 176.300 -0.025 0.000 1.305 128 R CA -1.139 54.940 56.100 -0.034 0.000 1.096 128 R CB 0.163 30.460 30.300 -0.005 0.000 1.455 128 R HN 0.393 nan 8.270 nan 0.000 0.520 129 A N 0.690 123.501 122.820 -0.015 0.000 2.310 129 A HA 0.343 4.663 4.320 0.000 0.000 0.260 129 A C 0.417 177.997 177.584 -0.006 0.000 1.112 129 A CA -0.182 51.849 52.037 -0.011 0.000 0.804 129 A CB -0.034 18.962 19.000 -0.006 0.000 1.081 129 A HN 0.761 nan 8.150 nan 0.000 0.499 130 M N -1.423 118.174 119.600 -0.005 0.000 2.818 130 M HA -0.198 4.282 4.480 0.000 0.000 0.194 130 M C 0.966 177.265 176.300 -0.003 0.000 0.586 130 M CA 1.472 56.770 55.300 -0.003 0.000 0.664 130 M CB -2.858 29.742 32.600 0.001 0.000 2.418 130 M HN 2.446 nan 8.290 nan 0.000 0.517 131 G N 0.544 109.340 108.800 -0.007 0.000 2.198 131 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 131 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 131 G C 0.082 174.979 174.900 -0.005 0.000 1.042 131 G CA 0.718 45.813 45.100 -0.007 0.000 0.791 131 G HN 0.847 nan 8.290 nan 0.000 0.502 132 R N -0.209 120.288 120.500 -0.004 0.000 2.803 132 R HA 0.834 5.174 4.340 0.000 0.000 0.276 132 R C -0.529 175.770 176.300 -0.001 0.000 0.978 132 R CA -0.017 56.083 56.100 0.001 0.000 0.939 132 R CB 1.778 32.082 30.300 0.006 0.000 1.179 132 R HN 0.863 nan 8.270 nan 0.000 0.472 133 A N 1.560 124.383 122.820 0.005 0.000 2.386 133 A HA 0.605 4.925 4.320 0.000 0.000 0.311 133 A C -0.954 176.649 177.584 0.031 0.000 1.068 133 A CA -0.588 51.454 52.037 0.007 0.000 0.743 133 A CB 1.644 20.644 19.000 0.001 0.000 1.258 133 A HN 0.866 nan 8.150 nan 0.000 0.429 134 S N 0.628 116.360 115.700 0.054 0.000 2.671 134 S HA 0.847 5.317 4.470 0.000 0.000 0.299 134 S C 0.152 174.837 174.600 0.141 0.000 1.116 134 S CA -0.166 58.088 58.200 0.090 0.000 0.912 134 S CB 1.402 64.664 63.200 0.104 0.000 1.130 134 S HN 2.089 nan 8.310 nan 0.000 0.501 135 A N 0.984 123.887 122.820 0.138 0.000 2.483 135 A HA 0.399 4.719 4.320 0.000 0.000 0.238 135 A C -0.368 177.390 177.584 0.290 0.000 1.070 135 A CA -0.304 51.828 52.037 0.158 0.000 0.770 135 A CB -0.150 18.900 19.000 0.083 0.000 1.008 135 A HN 0.938 nan 8.150 nan 0.000 0.497 136 W N 3.789 125.088 121.300 -0.002 0.000 1.851 136 W HA 0.194 4.854 4.660 0.000 0.000 0.303 136 W C -1.178 175.339 176.519 -0.004 0.000 0.969 136 W CA -0.823 56.522 57.345 -0.001 0.000 1.537 136 W CB 0.711 30.171 29.460 0.001 0.000 1.682 136 W HN 0.802 nan 8.180 nan 0.000 0.367 137 N N 1.163 119.839 118.700 -0.041 0.000 2.495 137 N HA 0.374 5.114 4.740 0.000 0.000 0.280 137 N C -0.506 174.939 175.510 -0.108 0.000 1.168 137 N CA -0.133 52.890 53.050 -0.046 0.000 0.978 137 N CB 1.661 40.125 38.487 -0.037 0.000 1.191 137 N HN -0.105 nan 8.380 nan 0.000 0.497 138 S N 1.133 116.796 115.700 -0.061 0.000 2.449 138 S HA 0.509 4.979 4.470 0.000 0.000 0.310 138 S C -2.590 171.973 174.600 -0.062 0.000 1.096 138 S CA -1.105 57.056 58.200 -0.065 0.000 1.095 138 S CB 1.862 65.046 63.200 -0.027 0.000 1.007 138 S HN 0.338 nan 8.310 nan 0.000 0.474 139 P HA 0.258 nan 4.420 nan 0.000 0.276 139 P C -0.976 176.288 177.300 -0.060 0.000 1.230 139 P CA -0.401 62.656 63.100 -0.073 0.000 0.776 139 P CB 0.393 32.059 31.700 -0.057 0.000 0.888 140 Q N 1.453 121.204 119.800 -0.082 0.000 2.347 140 Q HA 0.447 4.787 4.340 0.000 0.000 0.262 140 Q C -0.840 175.104 176.000 -0.095 0.000 0.980 140 Q CA -0.776 54.986 55.803 -0.069 0.000 0.867 140 Q CB 1.423 30.122 28.738 -0.065 0.000 1.242 140 Q HN 0.208 nan 8.270 nan 0.000 0.453 141 V N 1.876 121.759 119.914 -0.052 0.000 2.581 141 V HA 0.418 4.538 4.120 0.000 0.000 0.303 141 V C -0.573 175.506 176.094 -0.025 0.000 1.041 141 V CA -0.825 61.456 62.300 -0.033 0.000 0.907 141 V CB 2.095 33.965 31.823 0.079 0.000 0.994 141 V HN 0.661 nan 8.190 nan 0.000 0.442 142 D N 1.384 121.777 120.400 -0.011 0.000 2.350 142 D HA 0.698 5.338 4.640 0.000 0.000 0.245 142 D C -1.165 175.156 176.300 0.035 0.000 1.036 142 D CA -0.060 53.928 54.000 -0.021 0.000 0.848 142 D CB 2.244 43.018 40.800 -0.043 0.000 1.307 142 D HN 0.464 nan 8.370 nan 0.000 0.469 143 V N 1.692 121.583 119.914 -0.039 0.000 2.733 143 V HA 0.445 4.565 4.120 0.000 0.000 0.306 143 V C -1.398 174.653 176.094 -0.071 0.000 1.084 143 V CA -0.672 61.606 62.300 -0.037 0.000 0.905 143 V CB 1.776 33.483 31.823 -0.194 0.000 1.010 143 V HN 0.616 nan 8.190 nan 0.000 0.424 144 E N 6.045 126.250 120.200 0.008 0.000 2.214 144 E HA 0.735 5.085 4.350 0.000 0.000 0.274 144 E C -1.250 175.418 176.600 0.114 0.000 0.977 144 E CA -0.966 55.451 56.400 0.028 0.000 0.827 144 E CB 2.631 32.351 29.700 0.033 0.000 1.130 144 E HN 0.548 nan 8.360 nan 0.000 0.394 145 L N 2.506 123.856 121.223 0.212 0.000 2.505 145 L HA 0.483 4.823 4.340 0.000 0.000 0.266 145 L C -1.862 175.128 176.870 0.200 0.000 0.954 145 L CA -0.509 54.433 54.840 0.170 0.000 0.852 145 L CB 1.787 43.900 42.059 0.090 0.000 1.282 145 L HN 0.729 nan 8.230 nan 0.000 0.403 146 I N 6.183 126.849 120.570 0.161 0.000 2.420 146 I HA 0.360 4.530 4.170 0.000 0.000 0.282 146 I C -0.773 175.354 176.117 0.016 0.000 1.019 146 I CA -0.455 60.886 61.300 0.067 0.000 1.130 146 I CB 1.509 39.557 38.000 0.080 0.000 1.262 146 I HN 0.433 nan 8.210 nan 0.000 0.454 147 L N 6.379 127.572 121.223 -0.049 0.000 2.276 147 L HA 0.424 4.764 4.340 0.000 0.000 0.286 147 L C 0.173 176.950 176.870 -0.156 0.000 1.061 147 L CA -0.087 54.702 54.840 -0.085 0.000 0.807 147 L CB 1.318 43.313 42.059 -0.108 0.000 1.177 147 L HN 0.624 nan 8.230 nan 0.000 0.429 148 E N 2.911 123.043 120.200 -0.114 0.000 2.207 148 E HA 0.198 4.548 4.350 0.000 0.000 0.270 148 E C -0.956 175.582 176.600 -0.103 0.000 0.927 148 E CA -0.748 55.580 56.400 -0.120 0.000 0.799 148 E CB 1.782 31.449 29.700 -0.054 0.000 1.172 148 E HN 0.494 nan 8.360 nan 0.000 0.404 149 E N 3.603 123.753 120.200 -0.083 0.000 2.324 149 E HA 0.161 4.511 4.350 0.000 0.000 0.271 149 E C -2.039 174.578 176.600 0.029 0.000 1.028 149 E CA -1.639 54.771 56.400 0.015 0.000 0.890 149 E CB 0.724 30.515 29.700 0.152 0.000 1.004 149 E HN 0.278 nan 8.360 nan 0.000 0.431 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.115 63.100 0.025 0.000 0.800 150 P CB 0.000 31.716 31.700 0.026 0.000 0.726