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 2emq_1_B DATA FIRST_RESID 9 DATA SEQUENCE MQMTVKPFLI PADKVAHVQP GNYLDHALLV LTKTGYSAIP VLDTSYKLHG DATA SEQUENCE LISMTMMMDA ILGLERIEFE RLETMKVEEV MNRNIPRLRL DDSLMKAVGL DATA SEQUENCE IVNHPFVCVE NDDGYFAGIF TRREVLKQLN KQL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.317 176.300 0.029 0.000 1.140 9 M CA 0.000 55.316 55.300 0.026 0.000 0.988 9 M CB 0.000 32.611 32.600 0.018 0.000 1.302 10 Q N 2.337 122.153 119.800 0.026 0.000 2.563 10 Q HA 0.498 4.839 4.340 0.001 0.000 0.232 10 Q C -0.415 175.607 176.000 0.038 0.000 1.106 10 Q CA -0.007 55.811 55.803 0.024 0.000 0.913 10 Q CB 0.729 29.474 28.738 0.012 0.000 1.175 10 Q HN 0.621 nan 8.270 nan 0.000 0.540 11 M N 0.060 119.698 119.600 0.064 0.000 1.715 11 M HA 0.239 4.720 4.480 0.001 0.000 0.170 11 M C 0.791 177.142 176.300 0.085 0.000 1.261 11 M CA 0.418 55.777 55.300 0.098 0.000 0.770 11 M CB 0.143 32.850 32.600 0.179 0.000 1.112 11 M HN 0.247 nan 8.290 nan 0.000 0.385 12 T N -1.449 113.182 114.554 0.128 0.000 2.816 12 T HA 0.357 4.708 4.350 0.001 0.000 0.299 12 T C 0.688 175.479 174.700 0.150 0.000 1.230 12 T CA -0.855 61.293 62.100 0.081 0.000 1.007 12 T CB 1.405 70.300 68.868 0.046 0.000 1.289 12 T HN 0.369 nan 8.240 nan 0.000 0.508 13 V N 2.673 122.613 119.914 0.044 0.000 2.219 13 V HA -0.186 3.934 4.120 0.001 0.000 0.248 13 V C 2.655 178.898 176.094 0.249 0.000 1.053 13 V CA 2.271 64.614 62.300 0.072 0.000 1.009 13 V CB -0.773 30.994 31.823 -0.092 0.000 0.636 13 V HN 0.917 nan 8.190 nan 0.000 0.445 14 K N -0.393 120.087 120.400 0.132 0.000 2.163 14 K HA -0.317 4.004 4.320 0.001 0.000 0.222 14 K C 0.219 176.886 176.600 0.112 0.000 0.990 14 K CA 2.936 59.285 56.287 0.103 0.000 0.959 14 K CB -1.953 30.580 32.500 0.055 0.000 0.882 14 K HN 0.448 nan 8.250 nan 0.000 0.472 15 P HA -0.167 nan 4.420 nan 0.000 0.216 15 P C 1.039 178.237 177.300 -0.170 0.000 1.150 15 P CA 1.540 64.583 63.100 -0.095 0.000 0.843 15 P CB -0.033 31.536 31.700 -0.219 0.000 0.787 16 F N -1.838 118.191 119.950 0.132 0.000 2.416 16 F HA 0.119 4.646 4.527 0.001 0.000 0.296 16 F C 1.324 177.189 175.800 0.108 0.000 1.099 16 F CA -0.419 57.659 58.000 0.131 0.000 1.427 16 F CB -1.146 37.996 39.000 0.236 0.000 1.079 16 F HN -0.173 nan 8.300 nan 0.000 0.536 17 L N 1.470 122.877 121.223 0.308 0.000 2.685 17 L HA -0.128 4.213 4.340 0.001 0.000 0.305 17 L C -0.256 176.671 176.870 0.096 0.000 1.258 17 L CA 0.644 55.596 54.840 0.186 0.000 0.876 17 L CB -0.078 42.045 42.059 0.108 0.000 1.124 17 L HN 0.056 nan 8.230 nan 0.000 0.507 18 I N 7.505 128.111 120.570 0.061 0.000 2.390 18 I HA 0.292 4.463 4.170 0.001 0.000 0.283 18 I C -1.951 174.162 176.117 -0.006 0.000 1.016 18 I CA -1.984 59.336 61.300 0.033 0.000 1.151 18 I CB 1.437 39.461 38.000 0.040 0.000 1.293 18 I HN 0.615 nan 8.210 nan 0.000 0.458 19 P HA -0.138 nan 4.420 nan 0.000 0.267 19 P C 0.527 177.825 177.300 -0.002 0.000 1.175 19 P CA 0.280 63.369 63.100 -0.019 0.000 0.763 19 P CB 0.967 32.673 31.700 0.009 0.000 0.795 20 A N 3.512 126.316 122.820 -0.027 0.000 2.019 20 A HA -0.190 4.131 4.320 0.001 0.000 0.219 20 A C 1.761 179.505 177.584 0.268 0.000 1.164 20 A CA 1.766 53.876 52.037 0.123 0.000 0.644 20 A CB -1.027 18.055 19.000 0.136 0.000 0.805 20 A HN 0.688 nan 8.150 nan 0.000 0.449 21 D N -0.120 120.391 120.400 0.184 0.000 2.310 21 D HA -0.133 4.508 4.640 0.001 0.000 0.212 21 D C 1.120 177.502 176.300 0.137 0.000 0.965 21 D CA 0.980 55.083 54.000 0.172 0.000 0.879 21 D CB -0.257 40.604 40.800 0.101 0.000 0.921 21 D HN 0.490 nan 8.370 nan 0.000 0.510 22 K N 0.239 120.711 120.400 0.119 0.000 2.372 22 K HA 0.221 4.542 4.320 0.001 0.000 0.200 22 K C -0.259 176.419 176.600 0.130 0.000 1.022 22 K CA -0.127 56.220 56.287 0.100 0.000 1.125 22 K CB 1.762 34.306 32.500 0.074 0.000 0.855 22 K HN -0.020 nan 8.250 nan 0.000 0.524 23 V N 1.740 121.753 119.914 0.166 0.000 2.409 23 V HA 0.371 4.492 4.120 0.001 0.000 0.291 23 V C -0.016 176.179 176.094 0.168 0.000 1.020 23 V CA -1.213 61.185 62.300 0.163 0.000 0.848 23 V CB 1.297 33.224 31.823 0.174 0.000 0.990 23 V HN 0.209 nan 8.190 nan 0.000 0.430 24 A N 4.464 127.347 122.820 0.106 0.000 2.425 24 A HA 0.643 4.964 4.320 0.001 0.000 0.242 24 A C -0.074 177.533 177.584 0.038 0.000 1.077 24 A CA 0.406 52.462 52.037 0.031 0.000 0.781 24 A CB 0.019 19.031 19.000 0.020 0.000 1.020 24 A HN 1.388 nan 8.150 nan 0.000 0.494 25 H N -2.426 116.629 119.070 -0.025 0.000 2.918 25 H HA 0.753 5.309 4.556 0.001 0.000 0.303 25 H C -0.930 174.373 175.328 -0.041 0.000 1.380 25 H CA -0.496 55.501 56.048 -0.084 0.000 1.134 25 H CB 0.943 30.599 29.762 -0.177 0.000 1.842 25 H HN 1.176 nan 8.280 nan 0.000 0.533 26 V N -2.022 118.019 119.914 0.212 0.000 3.216 26 V HA 0.531 4.652 4.120 0.001 0.000 0.302 26 V C -1.077 175.122 176.094 0.175 0.000 1.286 26 V CA -1.171 61.230 62.300 0.168 0.000 1.048 26 V CB 1.697 33.559 31.823 0.065 0.000 1.081 26 V HN 0.961 nan 8.190 nan 0.000 0.442 27 Q N 2.344 122.238 119.800 0.157 0.000 2.235 27 Q HA 0.460 4.801 4.340 0.001 0.000 0.256 27 Q C -1.921 174.109 176.000 0.050 0.000 0.951 27 Q CA -1.956 53.911 55.803 0.106 0.000 0.890 27 Q CB 2.122 30.928 28.738 0.114 0.000 1.279 27 Q HN 0.628 nan 8.270 nan 0.000 0.444 28 P HA -0.191 nan 4.420 nan 0.000 0.223 28 P C 0.699 177.956 177.300 -0.072 0.000 1.144 28 P CA 1.388 64.459 63.100 -0.048 0.000 0.783 28 P CB 0.187 31.811 31.700 -0.128 0.000 0.771 29 G N -0.966 107.801 108.800 -0.056 0.000 2.683 29 G HA2 -0.054 3.907 3.960 0.001 0.000 0.213 29 G HA3 -0.054 3.907 3.960 0.001 0.000 0.213 29 G C 0.645 175.454 174.900 -0.152 0.000 1.142 29 G CA -0.225 44.813 45.100 -0.103 0.000 0.793 29 G HN 0.338 nan 8.290 nan 0.000 0.534 30 N N -0.398 118.273 118.700 -0.048 0.000 2.453 30 N HA 0.212 4.952 4.740 0.001 0.000 0.253 30 N C -0.919 174.563 175.510 -0.047 0.000 1.252 30 N CA -0.254 52.808 53.050 0.020 0.000 0.917 30 N CB 0.578 39.191 38.487 0.210 0.000 1.117 30 N HN 0.146 nan 8.380 nan 0.000 0.442 31 Y N 1.031 121.383 120.300 0.087 0.000 2.304 31 Y HA 0.054 4.604 4.550 0.001 0.000 0.327 31 Y C 1.478 177.441 175.900 0.106 0.000 1.209 31 Y CA -0.376 57.770 58.100 0.077 0.000 1.299 31 Y CB 0.602 39.098 38.460 0.059 0.000 1.249 31 Y HN 0.425 nan 8.280 nan 0.000 0.519 32 L N 0.872 122.227 121.223 0.221 0.000 2.013 32 L HA -0.294 4.046 4.340 0.001 0.000 0.212 32 L C 1.880 178.844 176.870 0.157 0.000 1.073 32 L CA 1.977 56.907 54.840 0.151 0.000 0.753 32 L CB -0.593 41.537 42.059 0.119 0.000 0.890 32 L HN 0.759 nan 8.230 nan 0.000 0.432 33 D N -1.610 118.898 120.400 0.180 0.000 2.265 33 D HA -0.284 4.357 4.640 0.001 0.000 0.208 33 D C 1.904 178.300 176.300 0.161 0.000 0.977 33 D CA 1.536 55.621 54.000 0.142 0.000 0.871 33 D CB -0.258 40.608 40.800 0.111 0.000 0.925 33 D HN 0.453 nan 8.370 nan 0.000 0.485 34 H N 0.100 119.231 119.070 0.101 0.000 2.355 34 H HA 0.343 4.900 4.556 0.002 0.000 0.303 34 H C 2.118 177.483 175.328 0.062 0.000 1.061 34 H CA 1.774 57.870 56.048 0.080 0.000 1.368 34 H CB -0.388 29.437 29.762 0.105 0.000 1.412 34 H HN 0.134 nan 8.280 nan 0.000 0.523 35 A N 1.125 123.940 122.820 -0.008 0.000 1.902 35 A HA -0.111 4.210 4.320 0.001 0.000 0.217 35 A C 2.363 179.916 177.584 -0.052 0.000 1.181 35 A CA 1.582 53.575 52.037 -0.074 0.000 0.623 35 A CB -1.008 18.002 19.000 0.016 0.000 0.818 35 A HN 0.474 nan 8.150 nan 0.000 0.443 36 L N -0.198 121.031 121.223 0.010 0.000 2.013 36 L HA -0.174 4.167 4.340 0.001 0.000 0.212 36 L C 2.237 179.104 176.870 -0.004 0.000 1.073 36 L CA 2.223 57.078 54.840 0.024 0.000 0.753 36 L CB -0.908 41.187 42.059 0.059 0.000 0.890 36 L HN 0.438 nan 8.230 nan 0.000 0.432 37 L N -1.525 119.686 121.223 -0.021 0.000 2.046 37 L HA -0.204 4.136 4.340 0.001 0.000 0.208 37 L C 2.330 179.159 176.870 -0.069 0.000 1.077 37 L CA 1.393 56.214 54.840 -0.031 0.000 0.747 37 L CB -0.147 41.909 42.059 -0.004 0.000 0.896 37 L HN 0.196 nan 8.230 nan 0.000 0.432 38 V N -0.119 119.709 119.914 -0.144 0.000 2.358 38 V HA -0.301 3.820 4.120 0.001 0.000 0.246 38 V C 2.368 178.432 176.094 -0.050 0.000 1.047 38 V CA 1.680 63.902 62.300 -0.130 0.000 1.035 38 V CB -0.397 31.302 31.823 -0.207 0.000 0.658 38 V HN 0.384 nan 8.190 nan 0.000 0.452 39 L N -0.017 121.190 121.223 -0.026 0.000 2.131 39 L HA -0.171 4.170 4.340 0.001 0.000 0.210 39 L C 2.493 179.373 176.870 0.018 0.000 1.092 39 L CA 1.736 56.588 54.840 0.019 0.000 0.759 39 L CB -0.735 41.346 42.059 0.036 0.000 0.903 39 L HN 0.366 nan 8.230 nan 0.000 0.435 40 T N -1.075 113.482 114.554 0.004 0.000 3.051 40 T HA -0.079 4.272 4.350 0.001 0.000 0.269 40 T C 1.682 176.379 174.700 -0.004 0.000 1.127 40 T CA 0.778 62.880 62.100 0.003 0.000 1.107 40 T CB 0.015 68.884 68.868 0.001 0.000 0.898 40 T HN 0.168 nan 8.240 nan 0.000 0.517 41 K N 1.449 121.843 120.400 -0.009 0.000 2.354 41 K HA 0.119 4.440 4.320 0.001 0.000 0.194 41 K C 1.083 177.673 176.600 -0.016 0.000 1.045 41 K CA 0.379 56.658 56.287 -0.014 0.000 1.026 41 K CB 0.376 32.866 32.500 -0.017 0.000 0.866 41 K HN 0.483 nan 8.250 nan 0.000 0.530 42 T N -2.177 112.374 114.554 -0.005 0.000 2.823 42 T HA 0.464 4.815 4.350 0.001 0.000 0.279 42 T C 0.832 175.511 174.700 -0.036 0.000 0.998 42 T CA -0.804 61.290 62.100 -0.010 0.000 0.994 42 T CB 2.007 70.910 68.868 0.058 0.000 0.960 42 T HN 0.085 nan 8.240 nan 0.000 0.448 43 G N 1.595 110.305 108.800 -0.151 0.000 3.375 43 G HA2 0.314 4.274 3.960 0.001 0.000 0.247 43 G HA3 0.314 4.274 3.960 0.001 0.000 0.247 43 G C -0.759 173.986 174.900 -0.258 0.000 1.343 43 G CA -0.146 44.838 45.100 -0.194 0.000 1.368 43 G HN 0.652 nan 8.290 nan 0.000 0.549 44 Y N -0.344 119.974 120.300 0.029 0.000 2.468 44 Y HA 0.300 4.851 4.550 0.001 0.000 0.342 44 Y C 1.663 177.641 175.900 0.130 0.000 1.021 44 Y CA -1.232 56.911 58.100 0.072 0.000 1.079 44 Y CB 2.052 40.518 38.460 0.010 0.000 1.226 44 Y HN 0.179 nan 8.280 nan 0.000 0.460 45 S N 1.502 117.455 115.700 0.423 0.000 2.365 45 S HA 0.024 4.495 4.470 0.001 0.000 0.225 45 S C 0.729 175.474 174.600 0.243 0.000 1.039 45 S CA 1.093 59.456 58.200 0.272 0.000 1.033 45 S CB -0.215 63.128 63.200 0.237 0.000 0.887 45 S HN 0.764 nan 8.310 nan 0.000 0.447 46 A N 0.570 123.602 122.820 0.354 0.000 2.567 46 A HA 0.808 5.128 4.320 0.001 0.000 0.289 46 A C -0.939 176.840 177.584 0.325 0.000 1.177 46 A CA -0.886 51.305 52.037 0.256 0.000 0.694 46 A CB 0.860 19.946 19.000 0.143 0.000 1.292 46 A HN 0.892 nan 8.150 nan 0.000 0.425 47 I N -1.879 118.809 120.570 0.198 0.000 2.730 47 I HA 0.690 4.860 4.170 0.001 0.000 0.298 47 I C -2.848 173.313 176.117 0.074 0.000 1.089 47 I CA -2.720 58.653 61.300 0.121 0.000 1.041 47 I CB 2.641 40.673 38.000 0.053 0.000 1.235 47 I HN 0.377 nan 8.210 nan 0.000 0.423 48 P HA 0.106 nan 4.420 nan 0.000 0.272 48 P C -0.659 176.540 177.300 -0.169 0.000 1.223 48 P CA -0.150 62.846 63.100 -0.174 0.000 0.784 48 P CB 1.709 33.077 31.700 -0.555 0.000 0.923 49 V N 4.339 124.164 119.914 -0.148 0.000 2.313 49 V HA 0.271 4.392 4.120 0.001 0.000 0.278 49 V C 0.416 176.436 176.094 -0.123 0.000 1.017 49 V CA -0.412 61.844 62.300 -0.073 0.000 0.823 49 V CB 0.637 32.461 31.823 0.002 0.000 1.010 49 V HN 0.346 nan 8.190 nan 0.000 0.443 50 L N 4.490 125.601 121.223 -0.187 0.000 2.325 50 L HA 0.634 4.975 4.340 0.001 0.000 0.278 50 L C 0.115 176.968 176.870 -0.028 0.000 1.023 50 L CA -0.916 53.771 54.840 -0.255 0.000 0.811 50 L CB 1.707 43.372 42.059 -0.657 0.000 1.249 50 L HN 0.642 nan 8.230 nan 0.000 0.431 51 D N -0.876 119.568 120.400 0.074 0.000 2.414 51 D HA 0.008 4.649 4.640 0.001 0.000 0.259 51 D C 0.962 177.334 176.300 0.120 0.000 1.269 51 D CA -0.543 53.556 54.000 0.165 0.000 1.028 51 D CB 0.492 41.456 40.800 0.272 0.000 1.093 51 D HN 0.487 nan 8.370 nan 0.000 0.545 52 T N -1.605 113.030 114.554 0.136 0.000 3.072 52 T HA -0.056 4.295 4.350 0.001 0.000 0.266 52 T C 1.330 176.130 174.700 0.166 0.000 1.127 52 T CA 0.922 63.111 62.100 0.148 0.000 1.107 52 T CB -0.569 68.367 68.868 0.112 0.000 0.910 52 T HN 0.359 nan 8.240 nan 0.000 0.513 53 S N 0.182 115.985 115.700 0.173 0.000 2.522 53 S HA 0.082 4.553 4.470 0.001 0.000 0.227 53 S C 0.347 175.147 174.600 0.333 0.000 0.986 53 S CA -0.027 58.303 58.200 0.216 0.000 0.929 53 S CB -0.390 62.932 63.200 0.203 0.000 0.769 53 S HN 0.640 nan 8.310 nan 0.000 0.529 54 Y N 1.127 121.465 120.300 0.063 0.000 3.994 54 Y HA -0.205 4.345 4.550 0.001 0.000 0.236 54 Y C -0.286 175.706 175.900 0.153 0.000 1.272 54 Y CA 0.122 58.245 58.100 0.038 0.000 1.940 54 Y CB -1.857 36.572 38.460 -0.051 0.000 1.599 54 Y HN 0.162 nan 8.280 nan 0.000 0.686 55 K N 1.118 121.546 120.400 0.048 0.000 2.425 55 K HA 0.458 4.779 4.320 0.001 0.000 0.259 55 K C -0.484 175.925 176.600 -0.318 0.000 0.978 55 K CA -1.244 55.003 56.287 -0.068 0.000 0.883 55 K CB 1.587 34.037 32.500 -0.084 0.000 1.110 55 K HN 0.098 nan 8.250 nan 0.000 0.436 56 L N 3.810 124.901 121.223 -0.221 0.000 2.678 56 L HA -0.169 4.172 4.340 0.001 0.000 0.285 56 L C 0.560 177.254 176.870 -0.294 0.000 1.233 56 L CA 1.434 56.133 54.840 -0.235 0.000 0.920 56 L CB 0.008 42.016 42.059 -0.086 0.000 1.176 56 L HN 0.734 nan 8.230 nan 0.000 0.495 57 H N 3.417 122.437 119.070 -0.083 0.000 3.058 57 H HA 0.450 5.006 4.556 0.001 0.000 0.258 57 H C 0.727 176.024 175.328 -0.053 0.000 1.015 57 H CA 0.504 56.519 56.048 -0.055 0.000 1.210 57 H CB 1.130 30.862 29.762 -0.050 0.000 1.481 57 H HN 0.745 nan 8.280 nan 0.000 0.492 58 G N 0.058 108.882 108.800 0.039 0.000 2.345 58 G HA2 0.240 4.201 3.960 0.001 0.000 0.285 58 G HA3 0.240 4.201 3.960 0.001 0.000 0.285 58 G C -1.916 172.973 174.900 -0.018 0.000 1.297 58 G CA -0.849 44.254 45.100 0.005 0.000 0.875 58 G HN 0.035 nan 8.290 nan 0.000 0.506 59 L N -0.203 121.011 121.223 -0.015 0.000 2.341 59 L HA 0.853 5.194 4.340 0.001 0.000 0.267 59 L C -0.783 176.091 176.870 0.006 0.000 1.009 59 L CA -1.046 53.791 54.840 -0.005 0.000 0.819 59 L CB 2.129 44.172 42.059 -0.028 0.000 1.323 59 L HN 0.654 nan 8.230 nan 0.000 0.425 60 I N 1.177 121.762 120.570 0.025 0.000 2.608 60 I HA 0.650 4.821 4.170 0.001 0.000 0.295 60 I C -0.549 175.595 176.117 0.045 0.000 1.049 60 I CA 0.195 61.511 61.300 0.028 0.000 1.063 60 I CB 2.138 40.154 38.000 0.026 0.000 1.248 60 I HN 0.658 nan 8.210 nan 0.000 0.424 61 S N 5.527 121.251 115.700 0.040 0.000 2.595 61 S HA 0.418 4.888 4.470 0.001 0.000 0.281 61 S C 0.546 175.174 174.600 0.046 0.000 1.117 61 S CA -0.728 57.503 58.200 0.052 0.000 0.873 61 S CB 1.496 64.724 63.200 0.046 0.000 1.108 61 S HN 0.774 nan 8.310 nan 0.000 0.477 62 M N 1.509 121.141 119.600 0.053 0.000 2.149 62 M HA -0.040 4.441 4.480 0.001 0.000 0.261 62 M C 1.913 178.240 176.300 0.046 0.000 1.064 62 M CA 2.072 57.403 55.300 0.052 0.000 1.102 62 M CB -0.966 31.668 32.600 0.056 0.000 1.369 62 M HN 0.910 nan 8.290 nan 0.000 0.408 63 T N 0.125 114.702 114.554 0.039 0.000 2.788 63 T HA -0.122 4.228 4.350 0.001 0.000 0.268 63 T C 1.684 176.396 174.700 0.019 0.000 1.044 63 T CA 1.680 63.797 62.100 0.027 0.000 1.139 63 T CB -0.163 68.719 68.868 0.023 0.000 0.867 63 T HN 0.432 nan 8.240 nan 0.000 0.454 64 M N 0.096 119.708 119.600 0.019 0.000 2.159 64 M HA -0.015 4.466 4.480 0.001 0.000 0.263 64 M C 2.370 178.677 176.300 0.012 0.000 1.063 64 M CA 1.593 56.900 55.300 0.012 0.000 1.110 64 M CB -0.409 32.199 32.600 0.013 0.000 1.374 64 M HN 0.259 nan 8.290 nan 0.000 0.411 65 M N -0.566 119.047 119.600 0.023 0.000 2.077 65 M HA -0.186 4.295 4.480 0.001 0.000 0.261 65 M C 2.275 178.584 176.300 0.014 0.000 1.070 65 M CA 1.323 56.639 55.300 0.028 0.000 1.125 65 M CB -0.341 32.288 32.600 0.049 0.000 1.339 65 M HN 0.247 nan 8.290 nan 0.000 0.409 66 M N 0.039 119.650 119.600 0.018 0.000 2.108 66 M HA -0.224 4.257 4.480 0.001 0.000 0.261 66 M C 1.644 177.920 176.300 -0.041 0.000 1.066 66 M CA 1.785 57.080 55.300 -0.009 0.000 1.107 66 M CB -1.476 31.135 32.600 0.018 0.000 1.356 66 M HN 0.260 nan 8.290 nan 0.000 0.406 67 D N 0.073 120.460 120.400 -0.021 0.000 2.178 67 D HA -0.034 4.607 4.640 0.001 0.000 0.202 67 D C 1.753 178.034 176.300 -0.032 0.000 0.974 67 D CA 1.323 55.306 54.000 -0.027 0.000 0.841 67 D CB 0.168 40.960 40.800 -0.014 0.000 0.953 67 D HN 0.294 nan 8.370 nan 0.000 0.478 68 A N 0.182 122.986 122.820 -0.026 0.000 2.168 68 A HA 0.043 4.364 4.320 0.001 0.000 0.215 68 A C 2.018 179.579 177.584 -0.039 0.000 1.152 68 A CA 0.931 52.953 52.037 -0.024 0.000 0.716 68 A CB -0.743 18.250 19.000 -0.012 0.000 0.794 68 A HN 0.565 nan 8.150 nan 0.000 0.465 69 I N -3.917 116.614 120.570 -0.064 0.000 4.081 69 I HA 0.382 4.552 4.170 0.001 0.000 0.333 69 I C -0.427 175.604 176.117 -0.143 0.000 1.413 69 I CA -0.437 60.803 61.300 -0.101 0.000 1.110 69 I CB 0.129 38.050 38.000 -0.131 0.000 1.082 69 I HN -0.105 nan 8.210 nan 0.000 0.402 70 L N 3.152 124.308 121.223 -0.112 0.000 2.418 70 L HA 0.481 4.822 4.340 0.001 0.000 0.274 70 L C 0.821 177.642 176.870 -0.083 0.000 1.135 70 L CA -0.019 54.755 54.840 -0.110 0.000 0.870 70 L CB 0.529 42.543 42.059 -0.074 0.000 1.154 70 L HN 0.345 nan 8.230 nan 0.000 0.462 71 G N 2.609 111.357 108.800 -0.087 0.000 2.597 71 G HA2 0.505 4.466 3.960 0.001 0.000 0.317 71 G HA3 0.505 4.466 3.960 0.001 0.000 0.317 71 G C 0.672 175.546 174.900 -0.043 0.000 1.230 71 G CA -0.716 44.349 45.100 -0.058 0.000 0.996 71 G HN 0.545 nan 8.290 nan 0.000 0.490 72 L N -0.614 120.591 121.223 -0.030 0.000 2.005 72 L HA -0.003 4.338 4.340 0.001 0.000 0.207 72 L C 2.643 179.502 176.870 -0.018 0.000 1.072 72 L CA 1.283 56.110 54.840 -0.021 0.000 0.744 72 L CB -0.169 41.881 42.059 -0.015 0.000 0.895 72 L HN 0.581 nan 8.230 nan 0.000 0.433 73 E N -0.067 120.123 120.200 -0.017 0.000 2.442 73 E HA 0.010 4.361 4.350 0.001 0.000 0.195 73 E C 0.138 176.731 176.600 -0.012 0.000 1.030 73 E CA 0.034 56.428 56.400 -0.010 0.000 0.869 73 E CB 0.428 30.125 29.700 -0.006 0.000 0.857 73 E HN 0.454 nan 8.360 nan 0.000 0.505 74 R N -0.739 119.744 120.500 -0.028 0.000 2.993 74 R HA 0.239 4.580 4.340 0.001 0.000 0.288 74 R C -1.485 174.756 176.300 -0.099 0.000 0.982 74 R CA -0.756 55.322 56.100 -0.037 0.000 0.832 74 R CB 0.024 30.319 30.300 -0.009 0.000 1.340 74 R HN -0.138 nan 8.270 nan 0.000 0.516 75 I N 1.813 122.284 120.570 -0.165 0.000 2.291 75 I HA 0.164 4.335 4.170 0.001 0.000 0.292 75 I C 0.008 175.843 176.117 -0.471 0.000 1.064 75 I CA -0.325 60.732 61.300 -0.405 0.000 1.269 75 I CB 1.250 38.853 38.000 -0.661 0.000 1.418 75 I HN 0.477 nan 8.210 nan 0.000 0.485 76 E N 5.977 125.997 120.200 -0.300 0.000 1.842 76 E HA 0.030 4.381 4.350 0.001 0.000 0.278 76 E C 0.303 176.821 176.600 -0.137 0.000 1.171 76 E CA -0.063 56.245 56.400 -0.154 0.000 1.127 76 E CB -0.001 29.652 29.700 -0.078 0.000 1.100 76 E HN 0.545 nan 8.360 nan 0.000 0.456 77 F N 2.094 122.052 119.950 0.014 0.000 2.250 77 F HA -0.213 4.315 4.527 0.000 0.000 0.301 77 F C 2.518 178.328 175.800 0.017 0.000 1.077 77 F CA 1.137 59.147 58.000 0.016 0.000 1.348 77 F CB -0.124 38.883 39.000 0.012 0.000 1.040 77 F HN 0.386 nan 8.300 nan 0.000 0.509 78 E N 1.042 121.351 120.200 0.182 0.000 2.204 78 E HA -0.225 4.126 4.350 0.001 0.000 0.195 78 E C 1.852 178.502 176.600 0.084 0.000 0.990 78 E CA 1.107 57.573 56.400 0.110 0.000 0.821 78 E CB -0.830 28.915 29.700 0.074 0.000 0.750 78 E HN 0.396 nan 8.360 nan 0.000 0.477 79 R N 0.485 121.029 120.500 0.072 0.000 2.328 79 R HA 0.107 4.448 4.340 0.001 0.000 0.207 79 R C 2.357 178.713 176.300 0.093 0.000 1.056 79 R CA 0.448 56.588 56.100 0.066 0.000 1.016 79 R CB -0.288 30.035 30.300 0.037 0.000 0.872 79 R HN 0.226 nan 8.270 nan 0.000 0.471 80 L N 0.886 122.175 121.223 0.110 0.000 2.313 80 L HA -0.106 4.235 4.340 0.001 0.000 0.214 80 L C 2.097 179.057 176.870 0.150 0.000 1.119 80 L CA 1.058 55.976 54.840 0.131 0.000 0.809 80 L CB -0.325 41.821 42.059 0.144 0.000 0.933 80 L HN 0.333 nan 8.230 nan 0.000 0.449 81 E N -1.288 118.972 120.200 0.100 0.000 2.489 81 E HA -0.023 4.328 4.350 0.001 0.000 0.193 81 E C 1.146 177.752 176.600 0.009 0.000 1.057 81 E CA 0.565 56.972 56.400 0.012 0.000 0.866 81 E CB 0.208 29.879 29.700 -0.049 0.000 0.916 81 E HN 0.221 nan 8.360 nan 0.000 0.500 82 T N 0.404 115.077 114.554 0.198 0.000 3.085 82 T HA 0.218 4.569 4.350 0.001 0.000 0.241 82 T C 0.638 175.566 174.700 0.380 0.000 0.988 82 T CA -0.077 62.201 62.100 0.296 0.000 1.117 82 T CB 0.151 69.105 68.868 0.144 0.000 0.978 82 T HN 0.035 nan 8.240 nan 0.000 0.454 83 M N 2.435 122.162 119.600 0.213 0.000 2.228 83 M HA 0.263 4.744 4.480 0.001 0.000 0.351 83 M C -0.254 176.050 176.300 0.007 0.000 1.233 83 M CA -0.061 55.291 55.300 0.086 0.000 1.129 83 M CB 0.492 33.126 32.600 0.057 0.000 1.604 83 M HN -0.132 nan 8.290 nan 0.000 0.457 84 K N 1.400 121.720 120.400 -0.134 0.000 2.126 84 K HA 0.204 4.525 4.320 0.001 0.000 0.257 84 K C 0.781 177.325 176.600 -0.093 0.000 1.007 84 K CA -0.481 55.668 56.287 -0.230 0.000 0.928 84 K CB 0.582 32.917 32.500 -0.274 0.000 1.013 84 K HN 0.432 nan 8.250 nan 0.000 0.473 85 V N 1.814 121.687 119.914 -0.068 0.000 2.568 85 V HA -0.265 3.856 4.120 0.001 0.000 0.253 85 V C 1.752 177.826 176.094 -0.034 0.000 1.072 85 V CA 2.203 64.490 62.300 -0.022 0.000 1.084 85 V CB -0.973 30.851 31.823 0.002 0.000 0.676 85 V HN 0.840 nan 8.190 nan 0.000 0.469 86 E N -0.061 120.101 120.200 -0.063 0.000 2.347 86 E HA -0.216 4.134 4.350 0.001 0.000 0.196 86 E C 1.686 178.255 176.600 -0.053 0.000 1.008 86 E CA 1.093 57.451 56.400 -0.070 0.000 0.852 86 E CB -0.263 29.377 29.700 -0.101 0.000 0.783 86 E HN 0.669 nan 8.360 nan 0.000 0.505 87 E N 0.585 120.759 120.200 -0.044 0.000 2.482 87 E HA -0.058 4.293 4.350 0.001 0.000 0.196 87 E C 1.597 178.185 176.600 -0.018 0.000 1.047 87 E CA 0.975 57.357 56.400 -0.030 0.000 0.869 87 E CB 0.710 30.396 29.700 -0.024 0.000 0.836 87 E HN 0.394 nan 8.360 nan 0.000 0.520 88 V N -2.614 117.291 119.914 -0.014 0.000 3.380 88 V HA 0.202 4.323 4.120 0.001 0.000 0.277 88 V C 0.532 176.623 176.094 -0.005 0.000 1.590 88 V CA -0.590 61.706 62.300 -0.007 0.000 1.019 88 V CB -0.320 31.504 31.823 0.001 0.000 0.828 88 V HN 0.081 nan 8.190 nan 0.000 0.427 89 M N 1.795 121.390 119.600 -0.008 0.000 2.249 89 M HA 0.377 4.858 4.480 0.001 0.000 0.340 89 M C 0.073 176.369 176.300 -0.006 0.000 1.166 89 M CA 0.419 55.717 55.300 -0.004 0.000 1.115 89 M CB -0.336 32.261 32.600 -0.004 0.000 1.606 89 M HN 0.263 nan 8.290 nan 0.000 0.448 90 N N 2.117 120.814 118.700 -0.005 0.000 2.401 90 N HA 0.150 4.890 4.740 0.001 0.000 0.255 90 N C 0.111 175.618 175.510 -0.006 0.000 1.110 90 N CA -0.150 52.897 53.050 -0.006 0.000 0.949 90 N CB 0.595 39.078 38.487 -0.008 0.000 1.110 90 N HN 0.677 nan 8.380 nan 0.000 0.490 91 R N 2.129 122.627 120.500 -0.003 0.000 2.275 91 R HA 0.002 4.343 4.340 0.001 0.000 0.199 91 R C -0.022 176.278 176.300 -0.001 0.000 0.989 91 R CA 0.322 56.425 56.100 0.006 0.000 1.016 91 R CB -0.185 30.120 30.300 0.008 0.000 0.918 91 R HN 0.491 nan 8.270 nan 0.000 0.473 92 N N 1.832 120.528 118.700 -0.006 0.000 3.083 92 N HA 0.158 4.899 4.740 0.001 0.000 0.260 92 N C -0.810 174.688 175.510 -0.020 0.000 1.163 92 N CA -0.353 52.691 53.050 -0.009 0.000 1.060 92 N CB 0.192 38.677 38.487 -0.003 0.000 1.345 92 N HN 0.162 nan 8.380 nan 0.000 0.515 93 I N -1.427 119.119 120.570 -0.040 0.000 2.740 93 I HA 0.740 4.911 4.170 0.001 0.000 0.303 93 I C -2.258 173.791 176.117 -0.113 0.000 1.044 93 I CA -2.496 58.752 61.300 -0.086 0.000 1.064 93 I CB 1.884 39.824 38.000 -0.100 0.000 1.249 93 I HN 0.109 nan 8.210 nan 0.000 0.433 94 P HA 0.387 nan 4.420 nan 0.000 0.275 94 P C -1.240 175.982 177.300 -0.131 0.000 1.228 94 P CA -0.303 62.687 63.100 -0.184 0.000 0.786 94 P CB 0.956 32.466 31.700 -0.316 0.000 0.927 95 R N 1.192 121.645 120.500 -0.078 0.000 2.837 95 R HA 0.706 5.047 4.340 0.001 0.000 0.271 95 R C -0.167 176.108 176.300 -0.041 0.000 0.993 95 R CA -0.977 55.101 56.100 -0.037 0.000 0.931 95 R CB 1.803 32.091 30.300 -0.019 0.000 1.206 95 R HN 0.395 nan 8.270 nan 0.000 0.474 96 L N 0.496 121.704 121.223 -0.025 0.000 2.242 96 L HA 0.705 5.046 4.340 0.001 0.000 0.261 96 L C -0.341 176.506 176.870 -0.038 0.000 1.052 96 L CA -1.135 53.673 54.840 -0.052 0.000 0.972 96 L CB 1.692 43.700 42.059 -0.083 0.000 1.562 96 L HN 0.450 nan 8.230 nan 0.000 0.509 97 R N -0.761 119.709 120.500 -0.051 0.000 2.663 97 R HA 0.343 4.684 4.340 0.001 0.000 0.267 97 R C 0.137 176.414 176.300 -0.038 0.000 1.038 97 R CA -0.785 55.293 56.100 -0.036 0.000 0.886 97 R CB 1.626 31.905 30.300 -0.035 0.000 1.249 97 R HN 0.404 nan 8.270 nan 0.000 0.463 98 L N 0.800 122.009 121.223 -0.022 0.000 2.349 98 L HA -0.180 4.161 4.340 0.001 0.000 0.220 98 L C 0.933 177.795 176.870 -0.012 0.000 1.130 98 L CA 1.637 56.471 54.840 -0.011 0.000 0.791 98 L CB -0.442 41.616 42.059 -0.001 0.000 0.918 98 L HN 0.706 nan 8.230 nan 0.000 0.444 99 D N -3.134 117.253 120.400 -0.022 0.000 2.424 99 D HA 0.042 4.683 4.640 0.001 0.000 0.220 99 D C 0.087 176.366 176.300 -0.035 0.000 1.150 99 D CA -0.354 53.633 54.000 -0.021 0.000 0.831 99 D CB -0.008 40.783 40.800 -0.015 0.000 0.981 99 D HN 0.008 nan 8.370 nan 0.000 0.500 100 D N 0.452 120.817 120.400 -0.058 0.000 2.283 100 D HA 0.101 4.742 4.640 0.001 0.000 0.248 100 D C 0.055 176.301 176.300 -0.089 0.000 1.072 100 D CA -0.249 53.705 54.000 -0.077 0.000 0.929 100 D CB 1.754 42.492 40.800 -0.104 0.000 1.182 100 D HN 0.099 nan 8.370 nan 0.000 0.433 101 S N 0.682 116.335 115.700 -0.079 0.000 2.569 101 S HA -0.071 4.400 4.470 0.001 0.000 0.274 101 S C 1.152 175.678 174.600 -0.123 0.000 1.353 101 S CA -0.478 57.678 58.200 -0.072 0.000 1.023 101 S CB 0.444 63.612 63.200 -0.053 0.000 0.876 101 S HN 0.404 nan 8.310 nan 0.000 0.540 102 L N 4.785 125.953 121.223 -0.092 0.000 2.313 102 L HA 0.183 4.524 4.340 0.001 0.000 0.214 102 L C 2.137 178.932 176.870 -0.125 0.000 1.119 102 L CA 1.655 56.413 54.840 -0.137 0.000 0.809 102 L CB -0.574 41.464 42.059 -0.036 0.000 0.933 102 L HN 0.925 nan 8.230 nan 0.000 0.449 103 M N -0.952 118.604 119.600 -0.074 0.000 2.254 103 M HA -0.173 4.308 4.480 0.001 0.000 0.265 103 M C 2.175 178.439 176.300 -0.060 0.000 1.066 103 M CA 1.603 56.873 55.300 -0.049 0.000 1.123 103 M CB -0.111 32.473 32.600 -0.027 0.000 1.388 103 M HN 0.304 nan 8.290 nan 0.000 0.425 104 K N 0.176 120.524 120.400 -0.087 0.000 2.167 104 K HA -0.034 4.287 4.320 0.001 0.000 0.203 104 K C 1.733 178.260 176.600 -0.122 0.000 1.052 104 K CA 1.146 57.381 56.287 -0.087 0.000 0.956 104 K CB -0.095 32.350 32.500 -0.091 0.000 0.735 104 K HN 0.375 nan 8.250 nan 0.000 0.451 105 A N 0.937 123.617 122.820 -0.234 0.000 1.898 105 A HA -0.064 4.257 4.320 0.001 0.000 0.216 105 A C 2.193 179.736 177.584 -0.068 0.000 1.181 105 A CA 1.408 53.204 52.037 -0.402 0.000 0.620 105 A CB -0.560 17.780 19.000 -1.100 0.000 0.819 105 A HN 0.152 nan 8.150 nan 0.000 0.442 106 V N 0.043 119.954 119.914 -0.006 0.000 2.407 106 V HA -0.164 3.956 4.120 0.001 0.000 0.248 106 V C 2.791 178.927 176.094 0.071 0.000 1.055 106 V CA 1.844 64.201 62.300 0.096 0.000 1.049 106 V CB -1.460 30.384 31.823 0.035 0.000 0.662 106 V HN 0.604 nan 8.190 nan 0.000 0.455 107 G N -0.282 108.535 108.800 0.028 0.000 2.422 107 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 107 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 107 G C 1.600 176.535 174.900 0.060 0.000 1.146 107 G CA 0.827 45.944 45.100 0.030 0.000 0.769 107 G HN 0.462 nan 8.290 nan 0.000 0.547 108 L N 0.430 121.700 121.223 0.077 0.000 2.056 108 L HA -0.003 4.338 4.340 0.001 0.000 0.207 108 L C 2.483 179.491 176.870 0.230 0.000 1.078 108 L CA 0.754 55.684 54.840 0.149 0.000 0.749 108 L CB -0.334 41.776 42.059 0.084 0.000 0.901 108 L HN 0.370 nan 8.230 nan 0.000 0.433 109 I N -3.824 116.874 120.570 0.213 0.000 3.550 109 I HA -0.014 4.157 4.170 0.001 0.000 0.295 109 I C 1.756 177.936 176.117 0.105 0.000 1.291 109 I CA 0.639 62.059 61.300 0.200 0.000 1.298 109 I CB -0.796 37.337 38.000 0.221 0.000 1.026 109 I HN -0.168 nan 8.210 nan 0.000 0.491 110 V N 1.265 121.222 119.914 0.072 0.000 2.488 110 V HA -0.088 4.033 4.120 0.001 0.000 0.246 110 V C 1.969 178.048 176.094 -0.024 0.000 1.046 110 V CA 1.681 63.995 62.300 0.023 0.000 1.053 110 V CB -0.765 31.067 31.823 0.014 0.000 0.679 110 V HN 0.465 nan 8.190 nan 0.000 0.458 111 N N -1.598 117.062 118.700 -0.067 0.000 2.356 111 N HA 0.046 4.787 4.740 0.001 0.000 0.178 111 N C 0.301 175.541 175.510 -0.449 0.000 1.075 111 N CA 0.390 53.289 53.050 -0.252 0.000 0.889 111 N CB 0.159 38.449 38.487 -0.329 0.000 0.999 111 N HN 0.504 nan 8.380 nan 0.000 0.464 112 H N -0.422 118.637 119.070 -0.019 0.000 2.609 112 H HA 0.203 4.760 4.556 0.002 0.000 0.344 112 H C -1.661 173.650 175.328 -0.028 0.000 1.040 112 H CA -1.566 54.446 56.048 -0.060 0.000 1.216 112 H CB 2.535 32.242 29.762 -0.092 0.000 1.529 112 H HN -0.068 nan 8.280 nan 0.000 0.519 113 P HA -0.159 nan 4.420 nan 0.000 0.217 113 P C 0.007 177.451 177.300 0.239 0.000 1.148 113 P CA 1.355 64.536 63.100 0.134 0.000 0.828 113 P CB 0.248 32.047 31.700 0.164 0.000 0.783 114 F N -3.148 116.863 119.950 0.102 0.000 2.678 114 F HA 0.614 5.142 4.527 0.001 0.000 0.308 114 F C -1.946 173.900 175.800 0.077 0.000 1.118 114 F CA -1.806 56.230 58.000 0.059 0.000 0.959 114 F CB 0.850 39.828 39.000 -0.037 0.000 1.305 114 F HN -0.406 nan 8.300 nan 0.000 0.443 115 V N 1.540 121.676 119.914 0.370 0.000 2.656 115 V HA 0.442 4.563 4.120 0.001 0.000 0.307 115 V C -0.280 176.015 176.094 0.336 0.000 1.051 115 V CA -0.939 61.479 62.300 0.196 0.000 0.893 115 V CB 1.599 33.496 31.823 0.124 0.000 0.999 115 V HN 1.166 nan 8.190 nan 0.000 0.426 116 C N 3.811 123.266 119.300 0.259 0.000 2.644 116 C HA 0.542 5.003 4.460 0.001 0.000 0.417 116 C C 0.413 175.519 174.990 0.194 0.000 1.304 116 C CA -0.447 58.774 59.018 0.338 0.000 2.035 116 C CB 0.257 28.192 27.740 0.326 0.000 2.673 116 C HN 0.641 nan 8.230 nan 0.000 0.602 117 V N 3.506 123.499 119.914 0.131 0.000 2.487 117 V HA 0.385 4.506 4.120 0.001 0.000 0.298 117 V C -0.299 175.768 176.094 -0.044 0.000 1.028 117 V CA -0.414 61.891 62.300 0.009 0.000 0.860 117 V CB 1.449 33.256 31.823 -0.026 0.000 0.991 117 V HN 0.866 nan 8.190 nan 0.000 0.427 118 E N 3.445 123.647 120.200 0.004 0.000 2.145 118 E HA 0.352 4.703 4.350 0.001 0.000 0.270 118 E C -0.592 176.010 176.600 0.004 0.000 0.906 118 E CA -0.741 55.672 56.400 0.021 0.000 0.761 118 E CB 1.609 31.329 29.700 0.034 0.000 1.116 118 E HN 0.869 nan 8.360 nan 0.000 0.408 119 N N 2.096 120.810 118.700 0.023 0.000 2.371 119 N HA -0.066 4.675 4.740 0.001 0.000 0.243 119 N C 0.278 175.796 175.510 0.013 0.000 1.287 119 N CA -0.120 52.944 53.050 0.024 0.000 0.911 119 N CB 0.549 39.069 38.487 0.055 0.000 1.142 119 N HN 0.321 nan 8.380 nan 0.000 0.451 120 D N -0.531 119.872 120.400 0.004 0.000 2.280 120 D HA -0.181 4.460 4.640 0.001 0.000 0.206 120 D C 0.223 176.504 176.300 -0.031 0.000 0.988 120 D CA 1.168 55.160 54.000 -0.013 0.000 0.886 120 D CB -0.118 40.678 40.800 -0.007 0.000 0.914 120 D HN 0.605 nan 8.370 nan 0.000 0.473 121 D N -0.295 120.093 120.400 -0.020 0.000 2.347 121 D HA 0.013 4.653 4.640 0.001 0.000 0.215 121 D C 1.638 177.781 176.300 -0.261 0.000 0.976 121 D CA 0.944 54.887 54.000 -0.094 0.000 0.884 121 D CB 0.423 41.240 40.800 0.028 0.000 0.915 121 D HN 0.329 nan 8.370 nan 0.000 0.526 122 G N 0.358 109.063 108.800 -0.158 0.000 2.132 122 G HA2 -0.265 3.695 3.960 0.001 0.000 0.234 122 G HA3 -0.265 3.695 3.960 0.001 0.000 0.234 122 G C -0.220 174.582 174.900 -0.163 0.000 0.989 122 G CA -0.253 44.742 45.100 -0.176 0.000 0.676 122 G HN 0.212 nan 8.290 nan 0.000 0.522 123 Y N -0.688 119.637 120.300 0.043 0.000 2.419 123 Y HA 0.660 5.211 4.550 0.001 0.000 0.328 123 Y C 0.563 176.527 175.900 0.106 0.000 1.162 123 Y CA -2.036 56.122 58.100 0.098 0.000 1.174 123 Y CB 0.786 39.330 38.460 0.140 0.000 1.228 123 Y HN 0.162 nan 8.280 nan 0.000 0.473 124 F N 2.098 122.138 119.950 0.150 0.000 2.538 124 F HA 0.391 4.918 4.527 0.001 0.000 0.371 124 F C 0.516 176.375 175.800 0.099 0.000 1.087 124 F CA -0.240 57.757 58.000 -0.005 0.000 1.250 124 F CB 0.751 39.592 39.000 -0.264 0.000 1.110 124 F HN 0.528 nan 8.300 nan 0.000 0.570 125 A N 3.968 126.391 122.820 -0.662 0.000 2.551 125 A HA 0.685 5.005 4.320 0.001 0.000 0.252 125 A C 0.615 177.828 177.584 -0.618 0.000 1.199 125 A CA 0.402 52.174 52.037 -0.441 0.000 0.972 125 A CB -0.588 18.311 19.000 -0.169 0.000 1.153 125 A HN 1.591 nan 8.150 nan 0.000 0.559 126 G N -0.376 107.648 108.800 -1.293 0.000 2.325 126 G HA2 0.351 4.311 3.960 0.001 0.000 0.285 126 G HA3 0.351 4.311 3.960 0.001 0.000 0.285 126 G C -1.052 173.636 174.900 -0.353 0.000 1.303 126 G CA -0.252 44.444 45.100 -0.673 0.000 0.970 126 G HN 1.204 nan 8.290 nan 0.000 0.490 127 I N -3.162 117.374 120.570 -0.056 0.000 2.686 127 I HA 0.827 4.998 4.170 0.001 0.000 0.295 127 I C -1.244 174.966 176.117 0.155 0.000 1.114 127 I CA -1.234 60.118 61.300 0.087 0.000 1.038 127 I CB 2.387 40.333 38.000 -0.090 0.000 1.238 127 I HN 0.545 nan 8.210 nan 0.000 0.420 128 F N 5.249 125.262 119.950 0.105 0.000 2.405 128 F HA 0.659 5.187 4.527 0.002 0.000 0.355 128 F C 0.285 176.177 175.800 0.155 0.000 1.121 128 F CA 0.079 58.142 58.000 0.105 0.000 1.112 128 F CB 1.210 40.250 39.000 0.067 0.000 1.126 128 F HN 0.763 nan 8.300 nan 0.000 0.481 129 T N 2.779 117.119 114.554 -0.357 0.000 2.930 129 T HA 0.462 4.813 4.350 0.001 0.000 0.290 129 T C 1.007 175.538 174.700 -0.281 0.000 1.052 129 T CA -0.896 61.119 62.100 -0.143 0.000 1.017 129 T CB 1.960 70.850 68.868 0.037 0.000 1.137 129 T HN 0.719 nan 8.240 nan 0.000 0.511 130 R N -0.019 120.444 120.500 -0.063 0.000 2.066 130 R HA -0.002 4.339 4.340 0.001 0.000 0.232 130 R C 2.680 178.953 176.300 -0.046 0.000 1.131 130 R CA 1.466 57.534 56.100 -0.054 0.000 0.955 130 R CB -0.337 29.982 30.300 0.031 0.000 0.851 130 R HN 0.723 nan 8.270 nan 0.000 0.432 131 R N 1.121 121.625 120.500 0.008 0.000 2.103 131 R HA -0.178 4.163 4.340 0.001 0.000 0.242 131 R C 1.743 178.046 176.300 0.006 0.000 1.142 131 R CA 1.702 57.812 56.100 0.017 0.000 0.960 131 R CB -0.016 30.308 30.300 0.039 0.000 0.858 131 R HN 0.149 nan 8.270 nan 0.000 0.439 132 E N -0.139 120.051 120.200 -0.016 0.000 2.208 132 E HA -0.101 4.250 4.350 0.001 0.000 0.193 132 E C 1.977 178.631 176.600 0.090 0.000 0.988 132 E CA 0.987 57.407 56.400 0.033 0.000 0.828 132 E CB 0.099 29.820 29.700 0.034 0.000 0.763 132 E HN 0.262 nan 8.360 nan 0.000 0.478 133 V N 0.948 120.831 119.914 -0.051 0.000 2.649 133 V HA -0.132 3.989 4.120 0.001 0.000 0.248 133 V C 2.313 178.428 176.094 0.035 0.000 1.054 133 V CA 0.858 63.134 62.300 -0.040 0.000 1.073 133 V CB -0.262 31.442 31.823 -0.197 0.000 0.699 133 V HN 0.165 nan 8.190 nan 0.000 0.463 134 L N -0.191 121.041 121.223 0.014 0.000 2.240 134 L HA -0.083 4.258 4.340 0.001 0.000 0.211 134 L C 2.468 179.363 176.870 0.041 0.000 1.106 134 L CA 1.298 56.153 54.840 0.026 0.000 0.793 134 L CB -0.476 41.592 42.059 0.015 0.000 0.927 134 L HN 0.262 nan 8.230 nan 0.000 0.446 135 K N 0.050 120.480 120.400 0.050 0.000 2.057 135 K HA -0.249 4.072 4.320 0.001 0.000 0.206 135 K C 2.218 178.856 176.600 0.063 0.000 1.050 135 K CA 1.440 57.756 56.287 0.048 0.000 0.935 135 K CB 0.101 32.628 32.500 0.046 0.000 0.715 135 K HN 0.079 nan 8.250 nan 0.000 0.439 136 Q N 1.183 121.049 119.800 0.109 0.000 2.020 136 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 136 Q C 2.021 178.081 176.000 0.099 0.000 0.982 136 Q CA 1.679 57.561 55.803 0.131 0.000 0.838 136 Q CB -0.498 28.411 28.738 0.286 0.000 0.899 136 Q HN 0.355 nan 8.270 nan 0.000 0.423 137 L N 1.088 122.368 121.223 0.094 0.000 2.079 137 L HA -0.176 4.164 4.340 0.001 0.000 0.210 137 L C 1.931 178.829 176.870 0.047 0.000 1.081 137 L CA 2.364 57.243 54.840 0.066 0.000 0.752 137 L CB -1.053 41.037 42.059 0.051 0.000 0.896 137 L HN 0.468 nan 8.230 nan 0.000 0.433 138 N N -0.385 118.340 118.700 0.041 0.000 2.289 138 N HA -0.222 4.519 4.740 0.001 0.000 0.184 138 N C 1.703 177.229 175.510 0.027 0.000 1.016 138 N CA 1.323 54.391 53.050 0.030 0.000 0.872 138 N CB 0.066 38.568 38.487 0.025 0.000 0.973 138 N HN 0.553 nan 8.380 nan 0.000 0.433 139 K N 0.435 120.854 120.400 0.032 0.000 2.067 139 K HA 0.009 4.329 4.320 0.001 0.000 0.203 139 K C 1.915 178.532 176.600 0.027 0.000 1.048 139 K CA 0.548 56.851 56.287 0.026 0.000 0.954 139 K CB -0.129 32.386 32.500 0.025 0.000 0.737 139 K HN 0.206 nan 8.250 nan 0.000 0.444 140 Q N 0.549 120.371 119.800 0.037 0.000 2.528 140 Q HA -0.123 4.218 4.340 0.001 0.000 0.217 140 Q C 0.464 176.481 176.000 0.028 0.000 0.988 140 Q CA 0.780 56.605 55.803 0.036 0.000 0.900 140 Q CB -0.182 28.585 28.738 0.048 0.000 0.947 140 Q HN 0.271 nan 8.270 nan 0.000 0.502 141 L N 0.000 121.238 121.223 0.025 0.000 2.949 141 L HA 0.000 4.341 4.340 0.001 0.000 0.249 141 L CA 0.000 54.852 54.840 0.020 0.000 0.813 141 L CB 0.000 42.071 42.059 0.019 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502