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 2hfo_1_H DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY E 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.337 176.300 0.062 0.000 1.140 4 M CA 0.000 55.318 55.300 0.031 0.000 0.988 4 M CB 0.000 32.616 32.600 0.027 0.000 1.302 5 S N 2.351 118.112 115.700 0.102 0.000 2.610 5 S HA 0.643 5.113 4.470 -0.000 0.000 0.273 5 S C -0.227 174.512 174.600 0.232 0.000 1.274 5 S CA -0.562 57.733 58.200 0.159 0.000 1.023 5 S CB 1.091 64.411 63.200 0.201 0.000 0.962 5 S HN 0.375 nan 8.310 nan 0.000 0.523 6 L N 4.501 125.824 121.223 0.166 0.000 2.418 6 L HA 0.424 4.764 4.340 -0.000 0.000 0.274 6 L C -1.331 175.649 176.870 0.185 0.000 1.135 6 L CA 0.431 55.363 54.840 0.152 0.000 0.870 6 L CB -0.487 41.615 42.059 0.071 0.000 1.154 6 L HN 0.733 nan 8.230 nan 0.000 0.462 7 Y N 4.484 124.802 120.300 0.030 0.000 2.562 7 Y HA 0.657 5.206 4.550 -0.000 0.000 0.343 7 Y C -0.134 175.789 175.900 0.039 0.000 1.025 7 Y CA -0.766 57.352 58.100 0.029 0.000 1.082 7 Y CB 1.596 40.072 38.460 0.027 0.000 1.264 7 Y HN 0.563 nan 8.280 nan 0.000 0.478 8 R N 2.823 123.394 120.500 0.118 0.000 2.621 8 R HA 0.705 5.045 4.340 -0.000 0.000 0.292 8 R C -2.283 174.087 176.300 0.117 0.000 0.969 8 R CA -0.790 55.379 56.100 0.115 0.000 0.887 8 R CB 1.446 31.791 30.300 0.074 0.000 1.180 8 R HN 0.792 nan 8.270 nan 0.000 0.450 9 L N 5.905 127.187 121.223 0.099 0.000 2.356 9 L HA 0.588 4.928 4.340 -0.000 0.000 0.277 9 L C -1.387 175.516 176.870 0.056 0.000 0.996 9 L CA -0.637 54.231 54.840 0.047 0.000 0.822 9 L CB 1.537 43.578 42.059 -0.029 0.000 1.256 9 L HN 0.652 nan 8.230 nan 0.000 0.413 10 I N 5.383 125.976 120.570 0.037 0.000 2.404 10 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 10 I C -1.081 175.085 176.117 0.082 0.000 0.992 10 I CA -0.712 60.608 61.300 0.032 0.000 1.149 10 I CB 1.548 39.553 38.000 0.008 0.000 1.315 10 I HN 0.603 nan 8.210 nan 0.000 0.446 11 Y N 3.784 124.075 120.300 -0.016 0.000 2.597 11 Y HA 0.778 5.328 4.550 -0.000 0.000 0.340 11 Y C -0.808 175.145 175.900 0.088 0.000 1.097 11 Y CA -1.079 57.031 58.100 0.017 0.000 1.037 11 Y CB 1.347 39.820 38.460 0.022 0.000 1.305 11 Y HN 0.542 nan 8.280 nan 0.000 0.463 12 S N 1.209 116.988 115.700 0.132 0.000 2.638 12 S HA 0.949 5.419 4.470 -0.000 0.000 0.302 12 S C -0.805 173.967 174.600 0.286 0.000 1.096 12 S CA -0.084 58.163 58.200 0.078 0.000 0.953 12 S CB 1.592 64.823 63.200 0.053 0.000 1.107 12 S HN 1.562 nan 8.310 nan 0.000 0.503 13 S N 0.445 116.312 115.700 0.279 0.000 2.625 13 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 13 S C -1.916 172.795 174.600 0.186 0.000 1.161 13 S CA -0.994 57.367 58.200 0.267 0.000 0.820 13 S CB 1.382 64.830 63.200 0.413 0.000 1.137 13 S HN 0.642 nan 8.310 nan 0.000 0.470 14 Q N 1.177 120.975 119.800 -0.004 0.000 2.340 14 Q HA 0.487 4.827 4.340 -0.000 0.000 0.259 14 Q C 0.441 176.409 176.000 -0.052 0.000 0.964 14 Q CA -0.196 55.532 55.803 -0.126 0.000 0.900 14 Q CB 1.124 29.666 28.738 -0.327 0.000 1.228 14 Q HN 0.970 nan 8.270 nan 0.000 0.449 15 G N 2.393 111.266 108.800 0.121 0.000 2.544 15 G HA2 0.331 4.291 3.960 -0.000 0.000 0.242 15 G HA3 0.331 4.291 3.960 -0.000 0.000 0.242 15 G C 0.465 175.456 174.900 0.151 0.000 1.247 15 G CA -0.566 44.689 45.100 0.259 0.000 0.840 15 G HN 0.707 nan 8.290 nan 0.000 0.578 16 I N 0.297 120.996 120.570 0.215 0.000 2.836 16 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 16 I C -1.195 175.002 176.117 0.133 0.000 1.174 16 I CA -1.705 59.709 61.300 0.190 0.000 1.405 16 I CB 0.879 38.986 38.000 0.178 0.000 1.385 16 I HN 0.252 nan 8.210 nan 0.000 0.594 17 P HA -0.123 nan 4.420 nan 0.000 0.223 17 P C 0.370 177.712 177.300 0.069 0.000 1.144 17 P CA 1.385 64.531 63.100 0.078 0.000 0.783 17 P CB -0.257 31.481 31.700 0.064 0.000 0.771 18 N N -0.497 118.246 118.700 0.072 0.000 2.362 18 N HA 0.063 4.803 4.740 -0.000 0.000 0.204 18 N C 0.280 175.818 175.510 0.047 0.000 1.166 18 N CA 0.078 53.160 53.050 0.053 0.000 0.831 18 N CB -0.298 38.218 38.487 0.049 0.000 1.008 18 N HN 0.156 nan 8.380 nan 0.000 0.472 19 L N 1.369 122.626 121.223 0.056 0.000 2.369 19 L HA 0.189 4.528 4.340 -0.000 0.000 0.279 19 L C 0.317 177.191 176.870 0.007 0.000 1.108 19 L CA 0.466 55.319 54.840 0.021 0.000 0.852 19 L CB 0.541 42.595 42.059 -0.009 0.000 1.169 19 L HN 0.276 nan 8.230 nan 0.000 0.452 20 Q N 4.587 124.379 119.800 -0.013 0.000 2.385 20 Q HA 0.343 4.683 4.340 -0.000 0.000 0.262 20 Q C -1.510 174.472 176.000 -0.029 0.000 1.050 20 Q CA -1.519 54.279 55.803 -0.008 0.000 0.903 20 Q CB 1.101 29.838 28.738 -0.002 0.000 1.325 20 Q HN 0.356 nan 8.270 nan 0.000 0.485 21 P HA -0.222 nan 4.420 nan 0.000 0.216 21 P C 0.945 178.226 177.300 -0.032 0.000 1.153 21 P CA 1.332 64.420 63.100 -0.020 0.000 0.858 21 P CB 0.313 32.008 31.700 -0.008 0.000 0.789 22 Q N -0.661 119.122 119.800 -0.027 0.000 2.172 22 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 22 Q C 1.642 177.619 176.000 -0.038 0.000 0.964 22 Q CA 1.255 57.041 55.803 -0.028 0.000 0.855 22 Q CB -0.699 28.027 28.738 -0.020 0.000 0.918 22 Q HN 0.345 nan 8.270 nan 0.000 0.444 23 D N 0.297 120.671 120.400 -0.043 0.000 2.117 23 D HA -0.104 4.535 4.640 -0.000 0.000 0.198 23 D C 2.074 178.332 176.300 -0.070 0.000 0.982 23 D CA 0.580 54.550 54.000 -0.050 0.000 0.828 23 D CB -0.115 40.662 40.800 -0.038 0.000 0.967 23 D HN 0.196 nan 8.370 nan 0.000 0.464 24 L N 0.724 121.893 121.223 -0.090 0.000 2.046 24 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 24 L C 2.831 179.659 176.870 -0.070 0.000 1.077 24 L CA 1.827 56.610 54.840 -0.094 0.000 0.747 24 L CB -0.416 41.566 42.059 -0.128 0.000 0.896 24 L HN 0.059 nan 8.230 nan 0.000 0.432 25 K N 0.044 120.409 120.400 -0.058 0.000 2.147 25 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 25 K C 1.704 178.274 176.600 -0.050 0.000 1.049 25 K CA 1.836 58.094 56.287 -0.049 0.000 0.936 25 K CB -1.912 30.564 32.500 -0.039 0.000 0.722 25 K HN 0.610 nan 8.250 nan 0.000 0.446 26 D N 0.672 121.040 120.400 -0.053 0.000 2.149 26 D HA 0.034 4.674 4.640 -0.000 0.000 0.201 26 D C 2.058 178.317 176.300 -0.068 0.000 0.972 26 D CA 1.242 55.210 54.000 -0.053 0.000 0.835 26 D CB -0.330 40.440 40.800 -0.049 0.000 0.966 26 D HN 0.506 nan 8.370 nan 0.000 0.476 27 I N -0.056 120.460 120.570 -0.090 0.000 2.179 27 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 27 I C 2.797 178.860 176.117 -0.091 0.000 1.088 27 I CA 0.714 61.942 61.300 -0.120 0.000 1.357 27 I CB -0.146 37.742 38.000 -0.185 0.000 1.051 27 I HN 0.229 nan 8.210 nan 0.000 0.409 28 L N 0.904 122.082 121.223 -0.075 0.000 1.989 28 L HA -0.295 4.045 4.340 -0.000 0.000 0.211 28 L C 3.103 179.944 176.870 -0.048 0.000 1.071 28 L CA 2.490 57.294 54.840 -0.061 0.000 0.749 28 L CB -0.846 41.177 42.059 -0.060 0.000 0.890 28 L HN 0.389 nan 8.230 nan 0.000 0.431 29 E N -0.530 119.642 120.200 -0.045 0.000 2.058 29 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 29 E C 2.061 178.643 176.600 -0.031 0.000 0.997 29 E CA 1.902 58.282 56.400 -0.035 0.000 0.801 29 E CB -1.066 28.614 29.700 -0.033 0.000 0.746 29 E HN 0.618 nan 8.360 nan 0.000 0.450 30 S N 0.832 116.508 115.700 -0.039 0.000 2.353 30 S HA -0.211 4.259 4.470 -0.000 0.000 0.222 30 S C 2.560 177.144 174.600 -0.027 0.000 1.035 30 S CA 2.158 60.337 58.200 -0.035 0.000 1.025 30 S CB -0.397 62.774 63.200 -0.048 0.000 0.902 30 S HN 0.846 nan 8.310 nan 0.000 0.440 31 S N 1.881 117.561 115.700 -0.033 0.000 2.370 31 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 31 S C 1.804 176.406 174.600 0.002 0.000 1.033 31 S CA 1.100 59.290 58.200 -0.017 0.000 1.011 31 S CB -0.651 62.535 63.200 -0.023 0.000 0.852 31 S HN 0.549 nan 8.310 nan 0.000 0.457 32 Q N 0.442 120.240 119.800 -0.003 0.000 2.291 32 Q HA 0.018 4.358 4.340 -0.000 0.000 0.205 32 Q C 2.390 178.397 176.000 0.011 0.000 0.970 32 Q CA 1.062 56.871 55.803 0.010 0.000 0.876 32 Q CB -0.142 28.596 28.738 -0.001 0.000 0.935 32 Q HN 0.679 nan 8.270 nan 0.000 0.455 33 R N 0.237 120.739 120.500 0.002 0.000 2.112 33 R HA -0.019 4.320 4.340 -0.000 0.000 0.216 33 R C 1.493 177.797 176.300 0.007 0.000 1.080 33 R CA 0.912 57.014 56.100 0.003 0.000 0.996 33 R CB 0.322 30.620 30.300 -0.004 0.000 0.902 33 R HN 0.190 nan 8.270 nan 0.000 0.449 34 N N 0.488 119.191 118.700 0.006 0.000 2.349 34 N HA -0.055 4.684 4.740 -0.000 0.000 0.180 34 N C 1.178 176.700 175.510 0.020 0.000 1.024 34 N CA 0.760 53.816 53.050 0.009 0.000 0.869 34 N CB -0.462 38.027 38.487 0.003 0.000 1.022 34 N HN 0.139 nan 8.380 nan 0.000 0.433 35 N N 1.825 120.541 118.700 0.026 0.000 2.037 35 N HA -0.117 4.623 4.740 -0.000 0.000 0.196 35 N C -1.047 174.489 175.510 0.044 0.000 1.034 35 N CA 1.409 54.484 53.050 0.041 0.000 0.861 35 N CB -1.590 36.929 38.487 0.053 0.000 1.039 35 N HN 0.236 nan 8.380 nan 0.000 0.427 36 P HA -0.160 nan 4.420 nan 0.000 0.214 36 P C 1.074 178.395 177.300 0.034 0.000 1.169 36 P CA 2.173 65.299 63.100 0.042 0.000 0.908 36 P CB -0.229 31.493 31.700 0.037 0.000 0.791 37 A N -0.752 122.085 122.820 0.027 0.000 2.024 37 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 37 A C 1.770 179.369 177.584 0.025 0.000 1.164 37 A CA 1.737 53.788 52.037 0.023 0.000 0.643 37 A CB -1.168 17.843 19.000 0.017 0.000 0.806 37 A HN 0.193 nan 8.150 nan 0.000 0.451 38 N N -0.978 117.740 118.700 0.029 0.000 2.270 38 N HA 0.183 4.923 4.740 -0.000 0.000 0.198 38 N C 1.098 176.632 175.510 0.039 0.000 1.117 38 N CA 0.870 53.939 53.050 0.032 0.000 0.845 38 N CB 0.388 38.894 38.487 0.032 0.000 0.980 38 N HN 0.584 nan 8.380 nan 0.000 0.486 39 G N 0.831 109.656 108.800 0.042 0.000 2.166 39 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.260 39 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.260 39 G C 0.033 174.970 174.900 0.062 0.000 0.986 39 G CA -0.134 44.995 45.100 0.048 0.000 0.683 39 G HN 0.239 nan 8.290 nan 0.000 0.527 40 I N 2.044 122.653 120.570 0.065 0.000 2.441 40 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 40 I C 1.144 177.317 176.117 0.093 0.000 1.049 40 I CA 0.496 61.843 61.300 0.078 0.000 1.381 40 I CB 0.526 38.569 38.000 0.072 0.000 1.409 40 I HN 0.343 nan 8.210 nan 0.000 0.523 41 T N 2.033 116.653 114.554 0.111 0.000 2.907 41 T HA 0.956 5.306 4.350 -0.000 0.000 0.290 41 T C -0.045 174.741 174.700 0.143 0.000 1.066 41 T CA -0.491 61.695 62.100 0.143 0.000 1.012 41 T CB 2.677 71.637 68.868 0.153 0.000 1.184 41 T HN 0.935 nan 8.240 nan 0.000 0.522 42 G N -0.240 108.663 108.800 0.171 0.000 2.367 42 G HA2 0.461 4.421 3.960 -0.000 0.000 0.272 42 G HA3 0.461 4.421 3.960 -0.000 0.000 0.272 42 G C -2.426 172.500 174.900 0.043 0.000 1.271 42 G CA -0.243 44.866 45.100 0.016 0.000 0.893 42 G HN 1.354 nan 8.290 nan 0.000 0.485 43 L N -0.613 120.518 121.223 -0.154 0.000 2.526 43 L HA 0.876 5.216 4.340 -0.000 0.000 0.263 43 L C -1.750 175.070 176.870 -0.084 0.000 0.943 43 L CA -0.703 54.101 54.840 -0.059 0.000 0.859 43 L CB 1.915 43.932 42.059 -0.070 0.000 1.313 43 L HN 0.981 nan 8.230 nan 0.000 0.406 44 L N 4.788 125.998 121.223 -0.023 0.000 2.317 44 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 44 L C -1.079 175.841 176.870 0.083 0.000 1.024 44 L CA 0.188 55.038 54.840 0.016 0.000 0.810 44 L CB 1.449 43.519 42.059 0.018 0.000 1.240 44 L HN 0.829 nan 8.230 nan 0.000 0.427 45 C N 4.010 123.397 119.300 0.146 0.000 2.417 45 C HA 0.480 4.940 4.460 -0.000 0.000 0.324 45 C C -0.960 174.202 174.990 0.286 0.000 1.240 45 C CA -0.732 58.409 59.018 0.204 0.000 1.632 45 C CB 0.957 28.839 27.740 0.237 0.000 2.241 45 C HN 0.696 nan 8.230 nan 0.000 0.499 46 Y N 2.116 122.465 120.300 0.082 0.000 2.328 46 Y HA 0.539 5.089 4.550 -0.000 0.000 0.333 46 Y C 0.116 175.964 175.900 -0.087 0.000 0.958 46 Y CA -0.244 57.819 58.100 -0.061 0.000 1.167 46 Y CB 1.347 39.762 38.460 -0.075 0.000 1.151 46 Y HN 0.612 nan 8.280 nan 0.000 0.470 47 S N 7.541 122.915 115.700 -0.544 0.000 2.406 47 S HA 0.260 4.730 4.470 -0.000 0.000 0.224 47 S C -0.705 173.457 174.600 -0.729 0.000 1.426 47 S CA -0.870 57.030 58.200 -0.500 0.000 1.179 47 S CB -0.135 62.914 63.200 -0.251 0.000 1.042 47 S HN 0.738 nan 8.310 nan 0.000 0.479 48 K N 4.306 124.123 120.400 -0.972 0.000 2.476 48 K HA -0.037 4.283 4.320 -0.000 0.000 0.273 48 K C -1.727 174.630 176.600 -0.405 0.000 1.056 48 K CA -0.194 55.637 56.287 -0.760 0.000 1.150 48 K CB 0.442 32.708 32.500 -0.390 0.000 0.838 48 K HN 0.429 nan 8.250 nan 0.000 0.486 49 P HA 0.125 nan 4.420 nan 0.000 0.261 49 P C -0.663 176.427 177.300 -0.350 0.000 1.268 49 P CA -0.087 62.839 63.100 -0.291 0.000 0.833 49 P CB 0.649 32.278 31.700 -0.119 0.000 1.231 50 A N 0.104 122.696 122.820 -0.381 0.000 2.322 50 A HA 0.553 4.873 4.320 -0.000 0.000 0.269 50 A C -0.609 176.805 177.584 -0.284 0.000 1.094 50 A CA -0.191 51.702 52.037 -0.239 0.000 0.807 50 A CB -0.055 18.854 19.000 -0.152 0.000 1.047 50 A HN 0.029 nan 8.150 nan 0.000 0.487 51 F N 0.571 120.575 119.950 0.090 0.000 2.469 51 F HA 0.534 5.061 4.527 -0.000 0.000 0.332 51 F C -0.116 175.664 175.800 -0.034 0.000 1.103 51 F CA -0.637 57.425 58.000 0.103 0.000 0.979 51 F CB 2.018 41.110 39.000 0.154 0.000 1.137 51 F HN 0.428 nan 8.300 nan 0.000 0.463 52 L N 4.092 125.395 121.223 0.133 0.000 2.349 52 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 52 L C -1.020 175.781 176.870 -0.115 0.000 0.996 52 L CA -0.247 54.567 54.840 -0.042 0.000 0.825 52 L CB 1.585 43.653 42.059 0.015 0.000 1.243 52 L HN 0.700 nan 8.230 nan 0.000 0.412 53 Q N 3.230 122.793 119.800 -0.395 0.000 2.397 53 Q HA 0.689 5.029 4.340 -0.000 0.000 0.275 53 Q C -2.050 173.798 176.000 -0.254 0.000 1.090 53 Q CA -0.740 54.871 55.803 -0.320 0.000 0.809 53 Q CB 2.795 31.345 28.738 -0.314 0.000 1.362 53 Q HN 0.602 nan 8.270 nan 0.000 0.431 54 V N 5.365 125.169 119.914 -0.184 0.000 2.495 54 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 54 V C -1.460 174.586 176.094 -0.080 0.000 1.031 54 V CA -0.539 61.668 62.300 -0.155 0.000 0.871 54 V CB 1.432 33.056 31.823 -0.332 0.000 0.988 54 V HN 0.791 nan 8.190 nan 0.000 0.432 55 L N 6.250 127.494 121.223 0.035 0.000 2.362 55 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 55 L C -0.351 176.579 176.870 0.101 0.000 0.998 55 L CA -0.425 54.464 54.840 0.081 0.000 0.820 55 L CB 2.074 44.212 42.059 0.131 0.000 1.270 55 L HN 0.616 nan 8.230 nan 0.000 0.415 56 E N 1.307 121.577 120.200 0.117 0.000 2.244 56 E HA 0.862 5.212 4.350 -0.000 0.000 0.266 56 E C -0.278 176.394 176.600 0.121 0.000 0.914 56 E CA -0.778 55.703 56.400 0.136 0.000 0.794 56 E CB 2.732 32.529 29.700 0.162 0.000 1.210 56 E HN 0.752 nan 8.360 nan 0.000 0.414 57 G N 0.999 109.874 108.800 0.125 0.000 2.341 57 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.293 57 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.293 57 G C -1.338 173.633 174.900 0.118 0.000 1.298 57 G CA -1.023 44.139 45.100 0.104 0.000 0.868 57 G HN 0.526 nan 8.290 nan 0.000 0.540 58 E N -0.580 119.671 120.200 0.086 0.000 2.442 58 E HA 0.143 4.493 4.350 -0.000 0.000 0.262 58 E C 1.671 178.293 176.600 0.037 0.000 1.004 58 E CA 0.213 56.657 56.400 0.073 0.000 0.928 58 E CB 0.855 30.581 29.700 0.044 0.000 0.937 58 E HN 0.705 nan 8.360 nan 0.000 0.446 59 C N 4.549 123.838 119.300 -0.019 0.000 2.376 59 C HA -0.195 4.265 4.460 -0.000 0.000 0.275 59 C C 2.337 177.220 174.990 -0.178 0.000 1.200 59 C CA 1.806 60.648 59.018 -0.293 0.000 1.756 59 C CB -0.945 26.452 27.740 -0.572 0.000 2.050 59 C HN 1.028 nan 8.230 nan 0.000 0.460 60 E N -0.829 119.314 120.200 -0.096 0.000 2.085 60 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 60 E C 2.264 178.858 176.600 -0.010 0.000 0.994 60 E CA 1.449 57.819 56.400 -0.050 0.000 0.801 60 E CB -0.106 29.577 29.700 -0.029 0.000 0.743 60 E HN 0.665 nan 8.360 nan 0.000 0.453 61 Q N 0.030 119.833 119.800 0.005 0.000 2.049 61 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 61 Q C 2.433 178.461 176.000 0.047 0.000 0.971 61 Q CA 0.866 56.687 55.803 0.029 0.000 0.833 61 Q CB -0.645 28.115 28.738 0.037 0.000 0.896 61 Q HN 0.223 nan 8.270 nan 0.000 0.434 62 V N 2.034 121.976 119.914 0.046 0.000 2.252 62 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 62 V C 1.850 177.995 176.094 0.085 0.000 1.056 62 V CA 2.206 64.547 62.300 0.068 0.000 1.022 62 V CB -0.794 31.073 31.823 0.075 0.000 0.641 62 V HN 0.406 nan 8.190 nan 0.000 0.445 63 N N -0.495 118.247 118.700 0.071 0.000 2.104 63 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 63 N C 1.923 177.593 175.510 0.267 0.000 1.024 63 N CA 1.535 54.700 53.050 0.192 0.000 0.853 63 N CB -0.149 38.422 38.487 0.141 0.000 1.008 63 N HN 0.554 nan 8.380 nan 0.000 0.424 64 E N -0.380 119.901 120.200 0.134 0.000 2.051 64 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 64 E C 1.571 178.224 176.600 0.088 0.000 0.991 64 E CA 1.383 57.843 56.400 0.100 0.000 0.799 64 E CB 0.096 29.824 29.700 0.047 0.000 0.748 64 E HN 0.324 nan 8.360 nan 0.000 0.449 65 T N -0.179 114.420 114.554 0.075 0.000 2.708 65 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 65 T C 1.510 176.224 174.700 0.025 0.000 1.037 65 T CA 1.396 63.527 62.100 0.050 0.000 1.146 65 T CB -0.502 68.404 68.868 0.063 0.000 0.865 65 T HN 0.338 nan 8.240 nan 0.000 0.435 66 Y N 1.410 121.647 120.300 -0.104 0.000 2.145 66 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 66 Y C 2.664 178.369 175.900 -0.324 0.000 1.145 66 Y CA 1.640 59.575 58.100 -0.276 0.000 1.148 66 Y CB -0.236 37.995 38.460 -0.382 0.000 0.981 66 Y HN 0.341 nan 8.280 nan 0.000 0.507 67 H N -0.261 118.686 119.070 -0.206 0.000 2.491 67 H HA -0.084 4.472 4.556 -0.000 0.000 0.290 67 H C 2.284 177.474 175.328 -0.229 0.000 1.050 67 H CA 1.480 57.364 56.048 -0.274 0.000 1.309 67 H CB -0.134 29.573 29.762 -0.091 0.000 1.392 67 H HN 0.397 nan 8.280 nan 0.000 0.554 68 R N 0.925 121.381 120.500 -0.072 0.000 2.073 68 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 68 R C 2.272 178.500 176.300 -0.119 0.000 1.120 68 R CA 0.775 56.833 56.100 -0.070 0.000 0.967 68 R CB -0.123 30.157 30.300 -0.034 0.000 0.862 68 R HN 0.155 nan 8.270 nan 0.000 0.436 69 I N 0.421 120.881 120.570 -0.182 0.000 2.286 69 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 69 I C 2.033 178.091 176.117 -0.099 0.000 1.115 69 I CA 0.883 62.091 61.300 -0.153 0.000 1.392 69 I CB -0.106 37.796 38.000 -0.165 0.000 1.065 69 I HN 0.048 nan 8.210 nan 0.000 0.418 70 V N 0.435 120.130 119.914 -0.364 0.000 2.720 70 V HA -0.280 3.840 4.120 -0.000 0.000 0.256 70 V C 2.132 178.143 176.094 -0.138 0.000 1.082 70 V CA 1.658 63.747 62.300 -0.352 0.000 1.101 70 V CB -0.691 30.804 31.823 -0.546 0.000 0.693 70 V HN 0.515 nan 8.190 nan 0.000 0.479 71 Q N -0.860 118.889 119.800 -0.084 0.000 2.451 71 Q HA 0.000 4.340 4.340 -0.000 0.000 0.206 71 Q C 0.846 176.858 176.000 0.020 0.000 0.947 71 Q CA 0.078 55.863 55.803 -0.030 0.000 0.937 71 Q CB 0.086 28.804 28.738 -0.033 0.000 1.025 71 Q HN 0.539 nan 8.270 nan 0.000 0.511 72 D N 0.779 121.220 120.400 0.068 0.000 2.401 72 D HA -0.025 4.615 4.640 -0.000 0.000 0.254 72 D C 0.774 177.169 176.300 0.160 0.000 1.192 72 D CA 0.412 54.453 54.000 0.069 0.000 0.885 72 D CB 1.031 41.797 40.800 -0.056 0.000 1.147 72 D HN 0.368 nan 8.370 nan 0.000 0.478 73 E N 3.788 124.041 120.200 0.089 0.000 2.516 73 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 73 E C 1.730 178.415 176.600 0.142 0.000 1.069 73 E CA 0.674 57.138 56.400 0.108 0.000 0.876 73 E CB -0.324 29.412 29.700 0.061 0.000 0.843 73 E HN 0.512 nan 8.360 nan 0.000 0.530 74 R N -0.645 119.927 120.500 0.119 0.000 2.310 74 R HA 0.164 4.504 4.340 -0.000 0.000 0.202 74 R C 0.639 177.103 176.300 0.273 0.000 0.933 74 R CA 0.810 56.982 56.100 0.120 0.000 1.054 74 R CB -0.154 30.149 30.300 0.005 0.000 0.985 74 R HN 0.881 nan 8.270 nan 0.000 0.489 75 H N -2.572 116.581 119.070 0.139 0.000 2.960 75 H HA 0.446 5.002 4.556 -0.000 0.000 0.323 75 H C -1.069 174.347 175.328 0.146 0.000 1.326 75 H CA -1.355 54.788 56.048 0.157 0.000 1.124 75 H CB 1.271 31.168 29.762 0.226 0.000 1.853 75 H HN 0.078 nan 8.280 nan 0.000 0.536 76 H N -2.317 116.789 119.070 0.060 0.000 2.918 76 H HA 0.502 5.058 4.556 -0.000 0.000 0.303 76 H C -0.816 174.480 175.328 -0.052 0.000 1.380 76 H CA -0.656 55.352 56.048 -0.067 0.000 1.134 76 H CB 0.987 30.755 29.762 0.011 0.000 1.842 76 H HN 0.768 nan 8.280 nan 0.000 0.533 77 S N 0.717 116.520 115.700 0.172 0.000 3.697 77 S HA -0.117 4.353 4.470 -0.000 0.000 0.388 77 S C -2.481 172.148 174.600 0.048 0.000 0.941 77 S CA 0.377 58.655 58.200 0.130 0.000 1.247 77 S CB -2.001 61.330 63.200 0.217 0.000 0.904 77 S HN 0.837 nan 8.310 nan 0.000 0.518 78 P HA 0.228 nan 4.420 nan 0.000 0.271 78 P C -0.554 176.832 177.300 0.144 0.000 1.216 78 P CA 0.060 63.203 63.100 0.072 0.000 0.776 78 P CB 0.559 32.236 31.700 -0.039 0.000 0.881 79 Q N 2.694 122.622 119.800 0.213 0.000 2.347 79 Q HA 0.395 4.735 4.340 -0.000 0.000 0.265 79 Q C -0.048 176.058 176.000 0.176 0.000 1.024 79 Q CA -0.683 55.214 55.803 0.155 0.000 0.731 79 Q CB 1.658 30.464 28.738 0.114 0.000 1.245 79 Q HN 0.505 nan 8.270 nan 0.000 0.472 80 I N 3.112 123.750 120.570 0.113 0.000 2.598 80 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 80 I C 1.416 177.559 176.117 0.044 0.000 1.140 80 I CA 0.378 61.698 61.300 0.032 0.000 1.420 80 I CB 0.426 38.380 38.000 -0.077 0.000 1.387 80 I HN 0.602 nan 8.210 nan 0.000 0.553 81 I N 4.139 124.736 120.570 0.046 0.000 2.628 81 I HA 0.101 4.271 4.170 -0.000 0.000 0.255 81 I C 0.888 177.016 176.117 0.018 0.000 1.119 81 I CA 0.699 62.019 61.300 0.033 0.000 1.448 81 I CB 0.250 38.269 38.000 0.030 0.000 1.133 81 I HN 0.636 nan 8.210 nan 0.000 0.438 82 E N -0.448 119.759 120.200 0.012 0.000 2.352 82 E HA 0.360 4.710 4.350 -0.000 0.000 0.280 82 E C -1.929 174.674 176.600 0.005 0.000 0.930 82 E CA -0.663 55.742 56.400 0.008 0.000 0.765 82 E CB 2.677 32.382 29.700 0.009 0.000 1.219 82 E HN 0.098 nan 8.360 nan 0.000 0.434 83 C N 6.140 125.451 119.300 0.019 0.000 2.551 83 C HA 0.866 5.326 4.460 -0.000 0.000 0.332 83 C C -1.364 173.664 174.990 0.063 0.000 1.139 83 C CA -0.303 58.754 59.018 0.065 0.000 1.328 83 C CB 0.057 27.843 27.740 0.076 0.000 1.903 83 C HN 0.800 nan 8.230 nan 0.000 0.459 84 M N 5.299 124.869 119.600 -0.049 0.000 2.694 84 M HA 0.601 5.081 4.480 -0.000 0.000 0.276 84 M C -3.182 172.630 176.300 -0.814 0.000 1.167 84 M CA -1.330 53.779 55.300 -0.319 0.000 0.849 84 M CB 1.529 34.030 32.600 -0.164 0.000 1.705 84 M HN 0.227 nan 8.290 nan 0.000 0.504 85 P HA 0.415 nan 4.420 nan 0.000 0.271 85 P C -1.076 176.024 177.300 -0.335 0.000 1.218 85 P CA -0.213 62.415 63.100 -0.787 0.000 0.780 85 P CB 0.368 31.792 31.700 -0.460 0.000 0.901 86 I N -1.185 119.264 120.570 -0.202 0.000 2.740 86 I HA 0.506 4.676 4.170 -0.000 0.000 0.303 86 I C 1.079 177.159 176.117 -0.062 0.000 1.044 86 I CA -1.231 60.008 61.300 -0.101 0.000 1.064 86 I CB 2.481 40.447 38.000 -0.056 0.000 1.249 86 I HN 0.073 nan 8.210 nan 0.000 0.433 87 R N 2.320 122.790 120.500 -0.050 0.000 2.096 87 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 87 R C 0.187 176.470 176.300 -0.029 0.000 1.127 87 R CA 1.244 57.322 56.100 -0.037 0.000 0.968 87 R CB -0.314 29.964 30.300 -0.037 0.000 0.861 87 R HN 0.827 nan 8.270 nan 0.000 0.440 88 R N -1.265 119.217 120.500 -0.030 0.000 2.765 88 R HA 0.327 4.666 4.340 -0.000 0.000 0.277 88 R C -1.245 175.037 176.300 -0.030 0.000 1.028 88 R CA -0.869 55.215 56.100 -0.027 0.000 0.860 88 R CB 1.064 31.341 30.300 -0.038 0.000 1.270 88 R HN -0.208 nan 8.270 nan 0.000 0.484 89 R N 0.599 121.084 120.500 -0.026 0.000 2.582 89 R HA 0.216 4.556 4.340 -0.000 0.000 0.271 89 R C -0.153 176.080 176.300 -0.112 0.000 1.078 89 R CA -0.178 55.909 56.100 -0.022 0.000 1.127 89 R CB 0.641 30.944 30.300 0.005 0.000 1.038 89 R HN 0.703 nan 8.270 nan 0.000 0.500 90 N N 0.135 118.722 118.700 -0.189 0.000 2.227 90 N HA 0.096 4.836 4.740 -0.000 0.000 0.196 90 N C -0.315 174.731 175.510 -0.773 0.000 1.142 90 N CA 0.119 52.861 53.050 -0.514 0.000 0.887 90 N CB 0.571 38.625 38.487 -0.722 0.000 1.022 90 N HN 0.403 nan 8.380 nan 0.000 0.500 91 F N 1.296 121.176 119.950 -0.117 0.000 2.791 91 F HA 0.219 4.746 4.527 -0.000 0.000 0.308 91 F C 1.575 177.271 175.800 -0.173 0.000 1.138 91 F CA -0.443 57.455 58.000 -0.171 0.000 1.294 91 F CB 0.327 39.309 39.000 -0.031 0.000 0.975 91 F HN 0.030 nan 8.300 nan 0.000 0.512 92 E N 0.762 120.916 120.200 -0.077 0.000 2.331 92 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 92 E C 1.806 178.364 176.600 -0.071 0.000 1.008 92 E CA 1.667 58.040 56.400 -0.045 0.000 0.843 92 E CB -0.687 28.977 29.700 -0.060 0.000 0.761 92 E HN 0.460 nan 8.360 nan 0.000 0.507 93 V N -3.221 116.565 119.914 -0.213 0.000 3.052 93 V HA 0.099 4.219 4.120 -0.000 0.000 0.254 93 V C 0.575 176.657 176.094 -0.019 0.000 1.100 93 V CA 0.012 62.189 62.300 -0.206 0.000 1.112 93 V CB -0.681 30.942 31.823 -0.334 0.000 0.738 93 V HN 0.124 nan 8.190 nan 0.000 0.469 94 W N 1.627 122.987 121.300 0.100 0.000 2.417 94 W HA 0.609 5.269 4.660 -0.000 0.000 0.315 94 W C 1.550 178.111 176.519 0.070 0.000 1.045 94 W CA -0.631 56.762 57.345 0.081 0.000 1.221 94 W CB 1.163 30.680 29.460 0.093 0.000 1.309 94 W HN 0.242 nan 8.180 nan 0.000 0.453 95 S N 2.233 118.088 115.700 0.258 0.000 2.382 95 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 95 S C 0.632 175.323 174.600 0.151 0.000 1.027 95 S CA 1.170 59.467 58.200 0.161 0.000 0.991 95 S CB 0.134 63.398 63.200 0.107 0.000 0.823 95 S HN 0.452 nan 8.310 nan 0.000 0.469 96 M N -0.579 119.114 119.600 0.155 0.000 2.605 96 M HA 0.609 5.089 4.480 -0.000 0.000 0.281 96 M C -2.022 174.291 176.300 0.022 0.000 1.166 96 M CA -0.344 55.021 55.300 0.108 0.000 0.875 96 M CB 1.938 34.562 32.600 0.041 0.000 1.732 96 M HN 0.214 nan 8.290 nan 0.000 0.504 97 Q N 1.211 120.977 119.800 -0.056 0.000 2.456 97 Q HA 0.962 5.302 4.340 -0.000 0.000 0.284 97 Q C -2.050 173.850 176.000 -0.166 0.000 1.061 97 Q CA -0.456 55.179 55.803 -0.279 0.000 0.799 97 Q CB 2.743 31.004 28.738 -0.795 0.000 1.445 97 Q HN 0.943 nan 8.270 nan 0.000 0.411 98 A N 2.767 125.490 122.820 -0.162 0.000 2.353 98 A HA 0.731 5.050 4.320 -0.000 0.000 0.299 98 A C -1.456 176.103 177.584 -0.041 0.000 1.089 98 A CA -0.497 51.505 52.037 -0.059 0.000 0.736 98 A CB 0.737 19.720 19.000 -0.029 0.000 1.195 98 A HN 0.514 nan 8.150 nan 0.000 0.447 99 I N 2.303 122.883 120.570 0.018 0.000 2.441 99 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 99 I C 0.726 176.911 176.117 0.114 0.000 0.994 99 I CA -0.280 61.046 61.300 0.044 0.000 1.144 99 I CB 1.623 39.651 38.000 0.047 0.000 1.314 99 I HN 0.731 nan 8.210 nan 0.000 0.445 100 T N 3.223 117.842 114.554 0.108 0.000 2.795 100 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 100 T C -0.422 174.335 174.700 0.096 0.000 0.980 100 T CA -0.611 61.572 62.100 0.139 0.000 1.012 100 T CB 1.280 70.245 68.868 0.160 0.000 0.936 100 T HN 0.233 nan 8.240 nan 0.000 0.457 101 V N 6.154 126.112 119.914 0.073 0.000 2.378 101 V HA 0.547 4.667 4.120 -0.000 0.000 0.288 101 V C 0.100 176.186 176.094 -0.013 0.000 1.016 101 V CA -0.732 61.608 62.300 0.067 0.000 0.840 101 V CB 0.469 32.375 31.823 0.138 0.000 0.994 101 V HN 1.126 nan 8.190 nan 0.000 0.431 102 N N 1.783 120.480 118.700 -0.005 0.000 3.522 102 N HA 0.293 5.033 4.740 -0.000 0.000 0.328 102 N C -0.037 175.464 175.510 -0.016 0.000 1.623 102 N CA -0.723 52.303 53.050 -0.039 0.000 0.812 102 N CB 1.230 39.684 38.487 -0.054 0.000 2.008 102 N HN 0.184 nan 8.380 nan 0.000 0.601 103 D N 0.298 120.683 120.400 -0.025 0.000 2.144 103 D HA 0.036 4.676 4.640 -0.000 0.000 0.199 103 D C 1.562 177.863 176.300 0.001 0.000 0.984 103 D CA 1.192 55.184 54.000 -0.014 0.000 0.834 103 D CB -0.076 40.711 40.800 -0.022 0.000 0.955 103 D HN 0.365 nan 8.370 nan 0.000 0.465 104 L N -0.117 121.108 121.223 0.004 0.000 2.599 104 L HA 0.101 4.441 4.340 -0.000 0.000 0.230 104 L C 0.829 177.711 176.870 0.021 0.000 1.141 104 L CA -0.121 54.726 54.840 0.011 0.000 0.877 104 L CB 0.014 42.080 42.059 0.011 0.000 1.009 104 L HN -0.176 nan 8.230 nan 0.000 0.447 105 S N -0.080 115.635 115.700 0.026 0.000 2.579 105 S HA 0.056 4.526 4.470 -0.000 0.000 0.275 105 S C 0.637 175.260 174.600 0.039 0.000 1.345 105 S CA -0.272 57.952 58.200 0.039 0.000 1.031 105 S CB 0.791 64.023 63.200 0.054 0.000 0.892 105 S HN 0.149 nan 8.310 nan 0.000 0.529 106 T N 3.475 118.056 114.554 0.044 0.000 2.939 106 T HA -0.046 4.304 4.350 -0.000 0.000 0.312 106 T C 1.524 176.250 174.700 0.042 0.000 1.064 106 T CA 0.041 62.166 62.100 0.041 0.000 1.136 106 T CB 0.211 69.106 68.868 0.044 0.000 1.035 106 T HN 0.558 nan 8.240 nan 0.000 0.538 107 E N 2.014 122.234 120.200 0.034 0.000 2.097 107 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 107 E C 2.173 178.795 176.600 0.037 0.000 1.000 107 E CA 1.491 57.910 56.400 0.032 0.000 0.804 107 E CB -0.155 29.559 29.700 0.024 0.000 0.740 107 E HN 0.823 nan 8.360 nan 0.000 0.454 108 Q N 0.740 120.563 119.800 0.038 0.000 2.084 108 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 108 Q C 2.191 178.228 176.000 0.061 0.000 0.978 108 Q CA 1.750 57.577 55.803 0.040 0.000 0.844 108 Q CB 0.037 28.796 28.738 0.035 0.000 0.898 108 Q HN 0.098 nan 8.270 nan 0.000 0.426 109 V N 1.162 121.121 119.914 0.074 0.000 2.358 109 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 109 V C 2.296 178.473 176.094 0.138 0.000 1.047 109 V CA 2.083 64.450 62.300 0.112 0.000 1.035 109 V CB -0.519 31.369 31.823 0.108 0.000 0.658 109 V HN 0.348 nan 8.190 nan 0.000 0.452 110 K N -0.215 120.242 120.400 0.095 0.000 2.032 110 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 110 K C 2.223 178.870 176.600 0.078 0.000 1.048 110 K CA 2.042 58.378 56.287 0.082 0.000 0.927 110 K CB -0.484 32.048 32.500 0.054 0.000 0.712 110 K HN 0.433 nan 8.250 nan 0.000 0.441 111 T N 2.041 116.631 114.554 0.061 0.000 2.833 111 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 111 T C 1.661 176.389 174.700 0.046 0.000 1.054 111 T CA 0.746 62.868 62.100 0.037 0.000 1.135 111 T CB -0.082 68.798 68.868 0.020 0.000 0.869 111 T HN 0.189 nan 8.240 nan 0.000 0.466 112 L N 1.090 122.375 121.223 0.103 0.000 2.017 112 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 112 L C 2.445 179.491 176.870 0.294 0.000 1.073 112 L CA 1.374 56.321 54.840 0.178 0.000 0.745 112 L CB -0.439 41.755 42.059 0.224 0.000 0.894 112 L HN 0.120 nan 8.230 nan 0.000 0.432 113 V N 0.173 120.267 119.914 0.300 0.000 2.324 113 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 113 V C 2.484 178.613 176.094 0.058 0.000 1.060 113 V CA 1.772 64.159 62.300 0.145 0.000 1.042 113 V CB -0.585 31.264 31.823 0.043 0.000 0.650 113 V HN 0.400 nan 8.190 nan 0.000 0.450 114 L N 0.096 121.342 121.223 0.038 0.000 2.191 114 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 114 L C 2.374 179.205 176.870 -0.065 0.000 1.103 114 L CA 1.916 56.747 54.840 -0.015 0.000 0.769 114 L CB -0.878 41.171 42.059 -0.017 0.000 0.908 114 L HN 0.309 nan 8.230 nan 0.000 0.438 115 K N -1.451 118.886 120.400 -0.105 0.000 2.103 115 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 115 K C 0.933 177.285 176.600 -0.413 0.000 1.048 115 K CA 1.775 57.873 56.287 -0.315 0.000 0.930 115 K CB -0.140 32.061 32.500 -0.498 0.000 0.716 115 K HN 0.429 nan 8.250 nan 0.000 0.444 116 Y N -0.123 120.204 120.300 0.046 0.000 2.636 116 Y HA 0.186 4.736 4.550 -0.000 0.000 0.260 116 Y C 0.061 175.950 175.900 -0.019 0.000 1.177 116 Y CA -0.595 57.525 58.100 0.033 0.000 1.209 116 Y CB 0.989 39.506 38.460 0.095 0.000 1.166 116 Y HN 0.042 nan 8.280 nan 0.000 0.531 117 S N -2.375 113.356 115.700 0.052 0.000 2.672 117 S HA 0.490 4.960 4.470 -0.000 0.000 0.271 117 S C 0.834 175.397 174.600 -0.062 0.000 1.171 117 S CA -0.326 57.875 58.200 0.002 0.000 0.817 117 S CB 0.841 64.032 63.200 -0.015 0.000 1.150 117 S HN 0.102 nan 8.310 nan 0.000 0.478 118 G N -0.635 108.114 108.800 -0.086 0.000 2.484 118 G HA2 0.338 4.298 3.960 -0.000 0.000 0.218 118 G HA3 0.338 4.298 3.960 -0.000 0.000 0.218 118 G C -0.153 174.406 174.900 -0.568 0.000 1.130 118 G CA 0.579 45.502 45.100 -0.295 0.000 0.784 118 G HN 0.433 nan 8.290 nan 0.000 0.543 119 F N -2.724 117.202 119.950 -0.040 0.000 2.706 119 F HA 0.465 4.992 4.527 -0.000 0.000 0.328 119 F C 1.169 176.943 175.800 -0.044 0.000 1.123 119 F CA -0.773 57.203 58.000 -0.040 0.000 0.978 119 F CB 1.401 40.375 39.000 -0.044 0.000 1.404 119 F HN -0.277 nan 8.300 nan 0.000 0.497 120 T N -0.761 113.925 114.554 0.219 0.000 3.081 120 T HA 0.042 4.392 4.350 -0.000 0.000 0.250 120 T C 0.327 175.062 174.700 0.059 0.000 1.100 120 T CA 0.773 62.932 62.100 0.100 0.000 1.038 120 T CB -0.363 68.556 68.868 0.086 0.000 0.962 120 T HN 0.585 nan 8.240 nan 0.000 0.516 121 T N 0.962 115.549 114.554 0.055 0.000 2.795 121 T HA 0.562 4.912 4.350 -0.000 0.000 0.282 121 T C -0.298 174.370 174.700 -0.053 0.000 0.980 121 T CA -0.893 61.193 62.100 -0.023 0.000 1.012 121 T CB 1.047 69.871 68.868 -0.074 0.000 0.936 121 T HN 0.025 nan 8.240 nan 0.000 0.457 122 L N 4.396 125.551 121.223 -0.113 0.000 2.500 122 L HA 0.384 4.723 4.340 -0.000 0.000 0.272 122 L C 0.216 176.994 176.870 -0.154 0.000 1.149 122 L CA 0.483 55.205 54.840 -0.196 0.000 0.897 122 L CB -0.223 41.676 42.059 -0.268 0.000 1.178 122 L HN 0.712 nan 8.230 nan 0.000 0.473 123 R N 6.178 126.605 120.500 -0.121 0.000 2.407 123 R HA 0.294 4.634 4.340 -0.000 0.000 0.298 123 R C -1.887 174.369 176.300 -0.074 0.000 1.166 123 R CA -1.461 54.589 56.100 -0.083 0.000 1.006 123 R CB 0.951 31.228 30.300 -0.039 0.000 1.145 123 R HN 0.453 nan 8.270 nan 0.000 0.538 124 P HA -0.168 nan 4.420 nan 0.000 0.221 124 P C 0.987 178.273 177.300 -0.022 0.000 1.145 124 P CA 1.153 64.219 63.100 -0.057 0.000 0.795 124 P CB 0.327 32.002 31.700 -0.041 0.000 0.775 125 S N -1.508 114.185 115.700 -0.011 0.000 2.603 125 S HA 0.215 4.685 4.470 -0.000 0.000 0.220 125 S C 1.516 176.123 174.600 0.011 0.000 0.967 125 S CA 0.402 58.606 58.200 0.007 0.000 0.920 125 S CB -0.589 62.618 63.200 0.012 0.000 0.773 125 S HN 0.100 nan 8.310 nan 0.000 0.529 126 A N 0.907 123.731 122.820 0.007 0.000 2.630 126 A HA 0.676 4.996 4.320 -0.000 0.000 0.290 126 A C 0.183 177.775 177.584 0.012 0.000 1.267 126 A CA -0.601 51.447 52.037 0.019 0.000 0.950 126 A CB -0.198 18.826 19.000 0.040 0.000 1.144 126 A HN 0.534 nan 8.150 nan 0.000 0.527 127 M N 0.916 120.519 119.600 0.005 0.000 2.530 127 M HA 0.373 4.853 4.480 -0.000 0.000 0.307 127 M C -1.072 175.236 176.300 0.014 0.000 1.161 127 M CA -0.975 54.330 55.300 0.009 0.000 0.903 127 M CB 2.076 34.670 32.600 -0.009 0.000 1.711 127 M HN 0.374 nan 8.290 nan 0.000 0.451 128 D N 1.380 121.793 120.400 0.020 0.000 2.423 128 D HA 0.356 4.996 4.640 -0.000 0.000 0.255 128 D C -2.256 174.051 176.300 0.013 0.000 1.174 128 D CA -1.845 52.166 54.000 0.018 0.000 1.008 128 D CB 0.079 40.891 40.800 0.021 0.000 1.101 128 D HN 0.158 nan 8.370 nan 0.000 0.516 129 P HA -0.172 nan 4.420 nan 0.000 0.216 129 P C 1.170 178.470 177.300 -0.000 0.000 1.153 129 P CA 1.482 64.587 63.100 0.008 0.000 0.858 129 P CB 0.112 31.817 31.700 0.008 0.000 0.789 130 E N -0.406 119.793 120.200 -0.002 0.000 2.150 130 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 130 E C 1.950 178.515 176.600 -0.058 0.000 0.985 130 E CA 1.005 57.395 56.400 -0.016 0.000 0.814 130 E CB -0.114 29.588 29.700 0.003 0.000 0.752 130 E HN 0.313 nan 8.360 nan 0.000 0.466 131 Q N -0.382 119.400 119.800 -0.030 0.000 2.083 131 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 131 Q C 2.476 178.416 176.000 -0.100 0.000 0.969 131 Q CA 1.514 57.281 55.803 -0.060 0.000 0.838 131 Q CB -0.048 28.735 28.738 0.075 0.000 0.900 131 Q HN 0.387 nan 8.270 nan 0.000 0.436 132 C N 0.486 119.776 119.300 -0.017 0.000 2.393 132 C HA -0.176 4.284 4.460 -0.000 0.000 0.276 132 C C 2.576 177.598 174.990 0.053 0.000 1.215 132 C CA 0.603 59.645 59.018 0.039 0.000 1.743 132 C CB -1.081 26.676 27.740 0.028 0.000 2.044 132 C HN 0.515 nan 8.230 nan 0.000 0.464 133 L N 1.903 123.131 121.223 0.009 0.000 1.990 133 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 133 L C 2.171 179.024 176.870 -0.027 0.000 1.072 133 L CA 2.026 56.889 54.840 0.038 0.000 0.755 133 L CB -0.910 41.166 42.059 0.028 0.000 0.889 133 L HN 0.327 nan 8.230 nan 0.000 0.432 134 N N -0.935 117.637 118.700 -0.214 0.000 2.188 134 N HA -0.224 4.516 4.740 -0.000 0.000 0.184 134 N C 1.865 177.100 175.510 -0.459 0.000 1.018 134 N CA 1.626 54.437 53.050 -0.397 0.000 0.858 134 N CB -0.515 37.584 38.487 -0.646 0.000 0.989 134 N HN 0.510 nan 8.380 nan 0.000 0.426 135 F N 1.777 121.360 119.950 -0.611 0.000 2.069 135 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 135 F C 2.076 177.887 175.800 0.018 0.000 1.113 135 F CA 1.290 59.191 58.000 -0.166 0.000 1.214 135 F CB -0.269 38.710 39.000 -0.034 0.000 0.978 135 F HN -0.067 nan 8.300 nan 0.000 0.474 136 L N -0.076 121.093 121.223 -0.090 0.000 2.141 136 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 136 L C 2.431 179.394 176.870 0.155 0.000 1.094 136 L CA 0.855 55.672 54.840 -0.039 0.000 0.763 136 L CB -0.640 41.491 42.059 0.119 0.000 0.908 136 L HN 0.291 nan 8.230 nan 0.000 0.437 137 L N -0.538 120.759 121.223 0.123 0.000 2.005 137 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 137 L C 2.280 179.119 176.870 -0.051 0.000 1.072 137 L CA 1.259 56.096 54.840 -0.004 0.000 0.744 137 L CB -0.645 41.357 42.059 -0.096 0.000 0.895 137 L HN 0.254 nan 8.230 nan 0.000 0.433 138 D N 0.108 120.473 120.400 -0.059 0.000 2.123 138 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 138 D C 2.099 178.344 176.300 -0.092 0.000 0.992 138 D CA 1.283 55.260 54.000 -0.039 0.000 0.833 138 D CB -0.129 40.722 40.800 0.084 0.000 0.954 138 D HN 0.294 nan 8.370 nan 0.000 0.455 139 I N 0.313 120.751 120.570 -0.220 0.000 2.546 139 I HA -0.186 3.984 4.170 -0.000 0.000 0.255 139 I C 2.010 178.129 176.117 0.005 0.000 1.163 139 I CA 0.573 61.754 61.300 -0.199 0.000 1.457 139 I CB 0.118 37.831 38.000 -0.480 0.000 1.092 139 I HN -0.099 nan 8.210 nan 0.000 0.434 140 A N 0.453 123.344 122.820 0.118 0.000 1.930 140 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 140 A C 2.188 179.884 177.584 0.186 0.000 1.175 140 A CA 1.594 53.865 52.037 0.390 0.000 0.627 140 A CB -0.368 18.890 19.000 0.430 0.000 0.815 140 A HN 0.292 nan 8.150 nan 0.000 0.443 141 K N 0.138 120.503 120.400 -0.057 0.000 2.097 141 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 141 K C 1.817 178.177 176.600 -0.401 0.000 1.050 141 K CA 1.480 57.617 56.287 -0.250 0.000 0.938 141 K CB -0.384 32.009 32.500 -0.180 0.000 0.718 141 K HN 0.787 nan 8.250 nan 0.000 0.442 142 I N -4.145 116.310 120.570 -0.192 0.000 2.333 142 I HA -0.114 4.056 4.170 -0.000 0.000 0.246 142 I C 0.947 177.056 176.117 -0.013 0.000 1.106 142 I CA 1.503 62.722 61.300 -0.136 0.000 1.411 142 I CB 0.054 38.035 38.000 -0.032 0.000 1.082 142 I HN 0.223 nan 8.210 nan 0.000 0.420 143 Y N -0.233 120.132 120.300 0.109 0.000 2.937 143 Y HA -0.043 4.507 4.550 -0.000 0.000 0.390 143 Y C 0.901 176.813 175.900 0.020 0.000 1.318 143 Y CA 0.305 58.491 58.100 0.144 0.000 1.267 143 Y CB -0.469 38.061 38.460 0.117 0.000 1.108 143 Y HN 0.367 nan 8.280 nan 0.000 0.435 144 E N 0.000 120.276 120.200 0.127 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.475 56.400 0.125 0.000 0.976 144 E CB 0.000 29.750 29.700 0.084 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440