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_B DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY 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 0.000 176.343 176.300 0.072 0.000 1.140 4 M CA 0.000 55.323 55.300 0.038 0.000 0.988 4 M CB 0.000 32.620 32.600 0.033 0.000 1.302 5 S N 2.793 118.561 115.700 0.114 0.000 2.580 5 S HA 0.581 5.049 4.470 -0.003 0.000 0.274 5 S C -0.140 174.616 174.600 0.260 0.000 1.329 5 S CA -0.556 57.749 58.200 0.177 0.000 1.036 5 S CB 0.884 64.221 63.200 0.229 0.000 0.919 5 S HN 0.388 nan 8.310 nan 0.000 0.515 6 L N 4.728 126.052 121.223 0.168 0.000 2.418 6 L HA 0.437 4.775 4.340 -0.003 0.000 0.274 6 L C -1.273 175.687 176.870 0.151 0.000 1.135 6 L CA 0.356 55.283 54.840 0.146 0.000 0.870 6 L CB -0.492 41.605 42.059 0.063 0.000 1.154 6 L HN 0.753 nan 8.230 nan 0.000 0.462 7 Y N 4.418 124.735 120.300 0.029 0.000 2.570 7 Y HA 0.652 5.201 4.550 -0.002 0.000 0.345 7 Y C -0.120 175.803 175.900 0.038 0.000 1.014 7 Y CA -0.751 57.366 58.100 0.029 0.000 1.063 7 Y CB 1.643 40.119 38.460 0.026 0.000 1.272 7 Y HN 0.540 nan 8.280 nan 0.000 0.477 8 R N 2.778 123.359 120.500 0.135 0.000 2.621 8 R HA 0.726 5.064 4.340 -0.003 0.000 0.292 8 R C -2.261 174.116 176.300 0.128 0.000 0.969 8 R CA -0.803 55.371 56.100 0.122 0.000 0.887 8 R CB 1.465 31.811 30.300 0.077 0.000 1.180 8 R HN 0.790 nan 8.270 nan 0.000 0.450 9 L N 5.771 127.056 121.223 0.103 0.000 2.381 9 L HA 0.585 4.923 4.340 -0.003 0.000 0.274 9 L C -1.400 175.501 176.870 0.053 0.000 0.988 9 L CA -0.633 54.238 54.840 0.052 0.000 0.824 9 L CB 1.657 43.707 42.059 -0.015 0.000 1.263 9 L HN 0.645 nan 8.230 nan 0.000 0.410 10 I N 5.246 125.836 120.570 0.032 0.000 2.404 10 I HA 0.443 4.612 4.170 -0.003 0.000 0.293 10 I C -1.073 175.079 176.117 0.058 0.000 0.992 10 I CA -0.700 60.605 61.300 0.008 0.000 1.149 10 I CB 1.495 39.490 38.000 -0.008 0.000 1.315 10 I HN 0.587 nan 8.210 nan 0.000 0.446 11 Y N 3.796 124.095 120.300 -0.001 0.000 2.588 11 Y HA 0.779 5.328 4.550 -0.002 0.000 0.343 11 Y C -0.766 175.185 175.900 0.085 0.000 1.065 11 Y CA -1.067 57.053 58.100 0.033 0.000 1.038 11 Y CB 1.473 39.978 38.460 0.076 0.000 1.297 11 Y HN 0.540 nan 8.280 nan 0.000 0.467 12 S N 1.463 117.266 115.700 0.171 0.000 2.600 12 S HA 0.941 5.409 4.470 -0.003 0.000 0.300 12 S C -0.796 174.002 174.600 0.330 0.000 1.087 12 S CA 0.055 58.330 58.200 0.124 0.000 0.965 12 S CB 1.620 64.856 63.200 0.060 0.000 1.089 12 S HN 1.654 nan 8.310 nan 0.000 0.496 13 S N 0.894 116.783 115.700 0.316 0.000 2.688 13 S HA 0.584 5.052 4.470 -0.003 0.000 0.275 13 S C -1.919 172.811 174.600 0.217 0.000 1.175 13 S CA -0.918 57.448 58.200 0.276 0.000 0.818 13 S CB 1.454 64.900 63.200 0.409 0.000 1.157 13 S HN 0.730 nan 8.310 nan 0.000 0.482 14 Q N 0.892 120.707 119.800 0.026 0.000 2.357 14 Q HA 0.441 4.779 4.340 -0.003 0.000 0.266 14 Q C 0.312 176.300 176.000 -0.020 0.000 1.021 14 Q CA -0.393 55.346 55.803 -0.106 0.000 0.784 14 Q CB 1.555 30.053 28.738 -0.400 0.000 1.243 14 Q HN 0.993 nan 8.270 nan 0.000 0.465 15 G N 2.382 111.328 108.800 0.242 0.000 2.630 15 G HA2 0.250 4.208 3.960 -0.003 0.000 0.236 15 G HA3 0.250 4.208 3.960 -0.003 0.000 0.236 15 G C 0.493 175.532 174.900 0.233 0.000 1.248 15 G CA -0.463 44.861 45.100 0.373 0.000 0.844 15 G HN 0.683 nan 8.290 nan 0.000 0.588 16 I N 0.217 120.947 120.570 0.267 0.000 2.696 16 I HA 0.226 4.395 4.170 -0.003 0.000 0.284 16 I C -1.117 175.103 176.117 0.173 0.000 1.129 16 I CA -1.833 59.612 61.300 0.242 0.000 1.410 16 I CB 0.882 39.002 38.000 0.199 0.000 1.399 16 I HN 0.257 nan 8.210 nan 0.000 0.579 17 P HA -0.222 nan 4.420 nan 0.000 0.217 17 P C 0.190 177.540 177.300 0.084 0.000 1.151 17 P CA 1.688 64.848 63.100 0.101 0.000 0.849 17 P CB -0.389 31.357 31.700 0.076 0.000 0.787 18 N N -0.694 118.053 118.700 0.079 0.000 2.538 18 N HA 0.124 4.862 4.740 -0.003 0.000 0.291 18 N C -0.134 175.409 175.510 0.055 0.000 1.323 18 N CA -0.364 52.721 53.050 0.059 0.000 0.934 18 N CB -0.736 37.777 38.487 0.043 0.000 1.255 18 N HN 0.129 nan 8.380 nan 0.000 0.509 19 L N 0.627 121.890 121.223 0.068 0.000 2.416 19 L HA 0.318 4.656 4.340 -0.003 0.000 0.272 19 L C 0.904 177.785 176.870 0.019 0.000 1.161 19 L CA -0.030 54.826 54.840 0.027 0.000 0.845 19 L CB 0.645 42.688 42.059 -0.026 0.000 1.119 19 L HN 0.488 nan 8.230 nan 0.000 0.464 20 Q N 4.729 124.525 119.800 -0.006 0.000 2.241 20 Q HA 0.370 4.708 4.340 -0.003 0.000 0.262 20 Q C -2.150 173.839 176.000 -0.019 0.000 1.014 20 Q CA -1.625 54.179 55.803 0.001 0.000 0.885 20 Q CB 0.161 28.901 28.738 0.003 0.000 1.311 20 Q HN 0.511 nan 8.270 nan 0.000 0.461 21 P HA -0.216 nan 4.420 nan 0.000 0.218 21 P C 1.269 178.558 177.300 -0.019 0.000 1.146 21 P CA 1.476 64.573 63.100 -0.005 0.000 0.813 21 P CB 0.426 32.133 31.700 0.013 0.000 0.778 22 Q N 1.072 120.862 119.800 -0.016 0.000 2.061 22 Q HA -0.212 4.126 4.340 -0.003 0.000 0.204 22 Q C 2.117 178.099 176.000 -0.030 0.000 0.984 22 Q CA 2.818 58.609 55.803 -0.018 0.000 0.846 22 Q CB -1.591 27.140 28.738 -0.012 0.000 0.902 22 Q HN 0.333 nan 8.270 nan 0.000 0.421 23 D N 0.258 120.635 120.400 -0.038 0.000 2.149 23 D HA -0.142 4.496 4.640 -0.003 0.000 0.198 23 D C 1.955 178.218 176.300 -0.063 0.000 0.990 23 D CA 1.652 55.622 54.000 -0.049 0.000 0.839 23 D CB -0.705 40.067 40.800 -0.047 0.000 0.948 23 D HN 0.387 nan 8.370 nan 0.000 0.460 24 L N -0.249 120.928 121.223 -0.075 0.000 2.083 24 L HA 0.005 4.343 4.340 -0.003 0.000 0.209 24 L C 3.472 180.318 176.870 -0.040 0.000 1.083 24 L CA 1.885 56.686 54.840 -0.064 0.000 0.752 24 L CB -0.492 41.518 42.059 -0.082 0.000 0.899 24 L HN 0.441 nan 8.230 nan 0.000 0.433 25 K N 0.371 120.750 120.400 -0.034 0.000 2.057 25 K HA -0.174 4.144 4.320 -0.003 0.000 0.207 25 K C 1.854 178.434 176.600 -0.035 0.000 1.049 25 K CA 1.933 58.204 56.287 -0.028 0.000 0.931 25 K CB -1.983 30.505 32.500 -0.020 0.000 0.714 25 K HN 0.557 nan 8.250 nan 0.000 0.440 26 D N 0.719 121.095 120.400 -0.040 0.000 2.144 26 D HA -0.014 4.625 4.640 -0.003 0.000 0.199 26 D C 2.057 178.321 176.300 -0.061 0.000 0.984 26 D CA 1.408 55.382 54.000 -0.045 0.000 0.834 26 D CB -0.340 40.433 40.800 -0.045 0.000 0.955 26 D HN 0.525 nan 8.370 nan 0.000 0.465 27 I N -0.216 120.306 120.570 -0.080 0.000 2.202 27 I HA -0.107 4.062 4.170 -0.003 0.000 0.242 27 I C 2.742 178.812 176.117 -0.078 0.000 1.091 27 I CA 0.619 61.852 61.300 -0.110 0.000 1.368 27 I CB -0.096 37.804 38.000 -0.167 0.000 1.058 27 I HN 0.217 nan 8.210 nan 0.000 0.410 28 L N 0.739 121.928 121.223 -0.056 0.000 2.056 28 L HA -0.199 4.139 4.340 -0.003 0.000 0.207 28 L C 2.583 179.433 176.870 -0.033 0.000 1.078 28 L CA 1.860 56.674 54.840 -0.042 0.000 0.749 28 L CB -0.688 41.349 42.059 -0.037 0.000 0.901 28 L HN 0.365 nan 8.230 nan 0.000 0.433 29 E N -0.156 120.026 120.200 -0.031 0.000 2.051 29 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 29 E C 2.080 178.667 176.600 -0.021 0.000 0.991 29 E CA 1.583 57.970 56.400 -0.022 0.000 0.799 29 E CB 0.178 29.866 29.700 -0.020 0.000 0.748 29 E HN 0.437 nan 8.360 nan 0.000 0.449 30 S N 0.612 116.293 115.700 -0.031 0.000 2.359 30 S HA -0.190 4.278 4.470 -0.003 0.000 0.224 30 S C 2.163 176.749 174.600 -0.024 0.000 1.035 30 S CA 1.726 59.907 58.200 -0.032 0.000 1.018 30 S CB -0.412 62.759 63.200 -0.048 0.000 0.876 30 S HN 0.498 nan 8.310 nan 0.000 0.448 31 S N 1.547 117.229 115.700 -0.029 0.000 2.368 31 S HA -0.155 4.313 4.470 -0.003 0.000 0.225 31 S C 1.808 176.411 174.600 0.004 0.000 1.030 31 S CA 1.064 59.255 58.200 -0.015 0.000 0.999 31 S CB -0.533 62.653 63.200 -0.023 0.000 0.844 31 S HN 0.539 nan 8.310 nan 0.000 0.459 32 Q N 0.365 120.167 119.800 0.003 0.000 2.230 32 Q HA 0.082 4.420 4.340 -0.003 0.000 0.202 32 Q C 2.407 178.418 176.000 0.018 0.000 0.963 32 Q CA 0.858 56.672 55.803 0.017 0.000 0.866 32 Q CB -0.106 28.640 28.738 0.012 0.000 0.931 32 Q HN 0.648 nan 8.270 nan 0.000 0.452 33 R N 0.456 120.961 120.500 0.008 0.000 2.062 33 R HA -0.080 4.258 4.340 -0.003 0.000 0.229 33 R C 1.528 177.834 176.300 0.011 0.000 1.128 33 R CA 1.405 57.510 56.100 0.008 0.000 0.960 33 R CB 0.209 30.509 30.300 0.000 0.000 0.855 33 R HN 0.205 nan 8.270 nan 0.000 0.432 34 N N 0.450 119.154 118.700 0.008 0.000 2.251 34 N HA -0.070 4.668 4.740 -0.003 0.000 0.181 34 N C 1.264 176.786 175.510 0.020 0.000 1.019 34 N CA 0.906 53.962 53.050 0.010 0.000 0.862 34 N CB -0.456 38.032 38.487 0.002 0.000 0.992 34 N HN 0.197 nan 8.380 nan 0.000 0.429 35 N N 1.420 120.136 118.700 0.027 0.000 2.069 35 N HA -0.077 4.661 4.740 -0.003 0.000 0.191 35 N C -1.005 174.531 175.510 0.044 0.000 1.031 35 N CA 1.176 54.251 53.050 0.040 0.000 0.852 35 N CB -1.565 36.953 38.487 0.051 0.000 1.018 35 N HN 0.243 nan 8.380 nan 0.000 0.423 36 P HA -0.119 nan 4.420 nan 0.000 0.215 36 P C 1.002 178.324 177.300 0.036 0.000 1.157 36 P CA 1.865 64.991 63.100 0.044 0.000 0.874 36 P CB -0.112 31.613 31.700 0.041 0.000 0.790 37 A N -0.842 121.996 122.820 0.029 0.000 2.067 37 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 37 A C 1.819 179.418 177.584 0.025 0.000 1.158 37 A CA 1.495 53.546 52.037 0.024 0.000 0.661 37 A CB -1.017 17.995 19.000 0.019 0.000 0.801 37 A HN 0.158 nan 8.150 nan 0.000 0.452 38 N N -0.904 117.814 118.700 0.030 0.000 2.280 38 N HA 0.163 4.901 4.740 -0.003 0.000 0.192 38 N C 1.064 176.598 175.510 0.039 0.000 1.109 38 N CA 0.891 53.960 53.050 0.032 0.000 0.855 38 N CB 0.432 38.938 38.487 0.032 0.000 0.974 38 N HN 0.569 nan 8.380 nan 0.000 0.482 39 G N 0.866 109.691 108.800 0.042 0.000 2.160 39 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.251 39 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.251 39 G C -0.062 174.875 174.900 0.061 0.000 1.008 39 G CA -0.171 44.958 45.100 0.048 0.000 0.724 39 G HN 0.204 nan 8.290 nan 0.000 0.514 40 I N 1.662 122.271 120.570 0.065 0.000 2.396 40 I HA 0.513 4.681 4.170 -0.003 0.000 0.292 40 I C 1.026 177.198 176.117 0.091 0.000 0.999 40 I CA 0.257 61.604 61.300 0.078 0.000 1.310 40 I CB 0.957 39.001 38.000 0.073 0.000 1.404 40 I HN 0.335 nan 8.210 nan 0.000 0.496 41 T N 1.598 116.218 114.554 0.110 0.000 2.906 41 T HA 0.939 5.288 4.350 -0.003 0.000 0.295 41 T C -0.127 174.658 174.700 0.142 0.000 1.075 41 T CA -0.639 61.548 62.100 0.144 0.000 1.005 41 T CB 2.657 71.620 68.868 0.158 0.000 1.136 41 T HN 0.964 nan 8.240 nan 0.000 0.498 42 G N -0.087 108.809 108.800 0.161 0.000 2.356 42 G HA2 0.497 4.456 3.960 -0.003 0.000 0.281 42 G HA3 0.497 4.456 3.960 -0.003 0.000 0.281 42 G C -2.510 172.389 174.900 -0.002 0.000 1.246 42 G CA -0.399 44.709 45.100 0.012 0.000 0.889 42 G HN 1.139 nan 8.290 nan 0.000 0.486 43 L N -0.787 120.319 121.223 -0.194 0.000 2.505 43 L HA 0.904 5.242 4.340 -0.003 0.000 0.259 43 L C -1.948 174.822 176.870 -0.167 0.000 0.952 43 L CA -0.722 54.011 54.840 -0.178 0.000 0.840 43 L CB 2.050 43.937 42.059 -0.287 0.000 1.358 43 L HN 0.906 nan 8.230 nan 0.000 0.409 44 L N 4.264 125.418 121.223 -0.114 0.000 2.385 44 L HA 0.833 5.171 4.340 -0.003 0.000 0.273 44 L C -1.304 175.564 176.870 -0.002 0.000 0.990 44 L CA -0.095 54.718 54.840 -0.045 0.000 0.821 44 L CB 1.637 43.691 42.059 -0.008 0.000 1.279 44 L HN 0.793 nan 8.230 nan 0.000 0.412 45 C N 3.507 122.844 119.300 0.061 0.000 2.561 45 C HA 0.582 5.040 4.460 -0.003 0.000 0.319 45 C C -0.969 174.127 174.990 0.175 0.000 1.198 45 C CA -1.006 58.069 59.018 0.094 0.000 1.665 45 C CB 1.114 28.906 27.740 0.087 0.000 2.258 45 C HN 0.713 nan 8.230 nan 0.000 0.493 46 Y N 1.443 121.713 120.300 -0.050 0.000 2.338 46 Y HA 0.557 5.105 4.550 -0.003 0.000 0.328 46 Y C 0.039 175.832 175.900 -0.178 0.000 0.965 46 Y CA -0.331 57.629 58.100 -0.233 0.000 1.208 46 Y CB 1.430 39.707 38.460 -0.304 0.000 1.132 46 Y HN 0.673 nan 8.280 nan 0.000 0.469 47 S N 7.504 122.884 115.700 -0.532 0.000 2.269 47 S HA 0.237 4.705 4.470 -0.003 0.000 0.194 47 S C -0.612 173.582 174.600 -0.677 0.000 1.547 47 S CA -0.854 57.063 58.200 -0.472 0.000 1.186 47 S CB -0.279 62.770 63.200 -0.252 0.000 1.069 47 S HN 0.733 nan 8.310 nan 0.000 0.473 48 K N 3.973 123.772 120.400 -1.001 0.000 2.513 48 K HA -0.042 4.276 4.320 -0.003 0.000 0.275 48 K C -1.787 174.555 176.600 -0.430 0.000 1.025 48 K CA -0.200 55.548 56.287 -0.899 0.000 1.125 48 K CB 0.425 32.609 32.500 -0.528 0.000 0.843 48 K HN 0.355 nan 8.250 nan 0.000 0.486 49 P HA 0.110 nan 4.420 nan 0.000 0.255 49 P C -0.747 176.384 177.300 -0.280 0.000 1.248 49 P CA -0.037 62.908 63.100 -0.258 0.000 0.807 49 P CB 0.622 32.276 31.700 -0.076 0.000 1.150 50 A N 0.140 122.765 122.820 -0.326 0.000 2.363 50 A HA 0.472 4.790 4.320 -0.003 0.000 0.270 50 A C -0.511 176.951 177.584 -0.203 0.000 1.121 50 A CA -0.205 51.727 52.037 -0.175 0.000 0.800 50 A CB -0.307 18.620 19.000 -0.121 0.000 1.052 50 A HN 0.013 nan 8.150 nan 0.000 0.493 51 F N 1.218 121.241 119.950 0.121 0.000 2.399 51 F HA 0.532 5.057 4.527 -0.003 0.000 0.334 51 F C 0.042 175.821 175.800 -0.035 0.000 1.097 51 F CA -0.477 57.593 58.000 0.117 0.000 1.076 51 F CB 1.840 40.940 39.000 0.167 0.000 1.162 51 F HN 0.432 nan 8.300 nan 0.000 0.495 52 L N 4.062 125.349 121.223 0.107 0.000 2.404 52 L HA 0.462 4.801 4.340 -0.003 0.000 0.272 52 L C -1.128 175.637 176.870 -0.175 0.000 0.980 52 L CA -0.281 54.509 54.840 -0.084 0.000 0.836 52 L CB 1.615 43.651 42.059 -0.040 0.000 1.238 52 L HN 0.690 nan 8.230 nan 0.000 0.408 53 Q N 2.969 122.499 119.800 -0.450 0.000 2.397 53 Q HA 0.727 5.065 4.340 -0.003 0.000 0.275 53 Q C -2.015 173.811 176.000 -0.290 0.000 1.090 53 Q CA -0.728 54.856 55.803 -0.366 0.000 0.809 53 Q CB 2.864 31.380 28.738 -0.370 0.000 1.362 53 Q HN 0.604 nan 8.270 nan 0.000 0.431 54 V N 5.465 125.251 119.914 -0.213 0.000 2.495 54 V HA 0.594 4.712 4.120 -0.003 0.000 0.298 54 V C -1.483 174.557 176.094 -0.090 0.000 1.031 54 V CA -0.528 61.675 62.300 -0.163 0.000 0.871 54 V CB 1.371 33.024 31.823 -0.283 0.000 0.988 54 V HN 0.786 nan 8.190 nan 0.000 0.432 55 L N 6.326 127.567 121.223 0.029 0.000 2.333 55 L HA 0.674 5.012 4.340 -0.003 0.000 0.280 55 L C -0.242 176.690 176.870 0.102 0.000 1.004 55 L CA -0.400 54.489 54.840 0.081 0.000 0.820 55 L CB 1.972 44.114 42.059 0.137 0.000 1.247 55 L HN 0.631 nan 8.230 nan 0.000 0.416 56 E N 1.459 121.730 120.200 0.118 0.000 2.227 56 E HA 0.837 5.185 4.350 -0.003 0.000 0.268 56 E C -0.249 176.424 176.600 0.122 0.000 0.907 56 E CA -0.660 55.823 56.400 0.138 0.000 0.786 56 E CB 2.681 32.481 29.700 0.166 0.000 1.191 56 E HN 0.747 nan 8.360 nan 0.000 0.411 57 G N 1.209 110.085 108.800 0.126 0.000 2.327 57 G HA2 -0.023 3.936 3.960 -0.003 0.000 0.291 57 G HA3 -0.023 3.936 3.960 -0.003 0.000 0.291 57 G C -1.326 173.646 174.900 0.120 0.000 1.290 57 G CA -0.998 44.165 45.100 0.106 0.000 0.857 57 G HN 0.487 nan 8.290 nan 0.000 0.520 58 E N -0.591 119.662 120.200 0.088 0.000 2.413 58 E HA 0.169 4.517 4.350 -0.003 0.000 0.263 58 E C 1.626 178.255 176.600 0.049 0.000 1.015 58 E CA 0.239 56.687 56.400 0.080 0.000 0.916 58 E CB 0.931 30.660 29.700 0.048 0.000 0.947 58 E HN 0.633 nan 8.360 nan 0.000 0.440 59 C N 4.185 123.489 119.300 0.006 0.000 2.376 59 C HA -0.287 4.171 4.460 -0.003 0.000 0.275 59 C C 2.627 177.521 174.990 -0.160 0.000 1.200 59 C CA 2.265 61.125 59.018 -0.264 0.000 1.756 59 C CB -1.120 26.293 27.740 -0.544 0.000 2.050 59 C HN 0.955 nan 8.230 nan 0.000 0.460 60 E N -0.771 119.379 120.200 -0.084 0.000 2.085 60 E HA -0.268 4.081 4.350 -0.003 0.000 0.194 60 E C 1.889 178.485 176.600 -0.006 0.000 0.994 60 E CA 1.798 58.172 56.400 -0.044 0.000 0.801 60 E CB -0.673 29.012 29.700 -0.025 0.000 0.743 60 E HN 0.831 nan 8.360 nan 0.000 0.453 61 Q N -0.159 119.646 119.800 0.009 0.000 2.083 61 Q HA -0.000 4.338 4.340 -0.003 0.000 0.198 61 Q C 2.564 178.593 176.000 0.050 0.000 0.969 61 Q CA 1.335 57.157 55.803 0.031 0.000 0.838 61 Q CB -0.647 28.113 28.738 0.037 0.000 0.900 61 Q HN 0.481 nan 8.270 nan 0.000 0.436 62 V N 2.049 121.992 119.914 0.049 0.000 2.332 62 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 62 V C 1.793 177.942 176.094 0.091 0.000 1.055 62 V CA 2.139 64.482 62.300 0.072 0.000 1.038 62 V CB -0.727 31.139 31.823 0.072 0.000 0.651 62 V HN 0.388 nan 8.190 nan 0.000 0.450 63 N N -0.444 118.299 118.700 0.072 0.000 2.106 63 N HA -0.177 4.562 4.740 -0.003 0.000 0.188 63 N C 2.017 177.686 175.510 0.265 0.000 1.029 63 N CA 1.250 54.410 53.050 0.183 0.000 0.848 63 N CB -0.187 38.379 38.487 0.132 0.000 1.007 63 N HN 0.502 nan 8.380 nan 0.000 0.423 64 E N 0.368 120.652 120.200 0.140 0.000 2.085 64 E HA -0.180 4.169 4.350 -0.003 0.000 0.194 64 E C 1.287 177.940 176.600 0.088 0.000 0.994 64 E CA 1.285 57.748 56.400 0.106 0.000 0.801 64 E CB -0.026 29.704 29.700 0.049 0.000 0.743 64 E HN 0.324 nan 8.360 nan 0.000 0.453 65 T N 0.171 114.771 114.554 0.077 0.000 2.737 65 T HA -0.167 4.181 4.350 -0.003 0.000 0.265 65 T C 1.586 176.297 174.700 0.019 0.000 1.038 65 T CA 1.417 63.545 62.100 0.048 0.000 1.144 65 T CB -0.663 68.243 68.868 0.062 0.000 0.866 65 T HN 0.355 nan 8.240 nan 0.000 0.434 66 Y N 1.544 121.794 120.300 -0.083 0.000 2.114 66 Y HA -0.308 4.241 4.550 -0.003 0.000 0.282 66 Y C 2.660 178.377 175.900 -0.305 0.000 1.165 66 Y CA 1.803 59.759 58.100 -0.240 0.000 1.148 66 Y CB -0.256 38.015 38.460 -0.316 0.000 0.972 66 Y HN 0.378 nan 8.280 nan 0.000 0.504 67 H N -0.450 118.508 119.070 -0.187 0.000 2.428 67 H HA -0.094 4.461 4.556 -0.002 0.000 0.296 67 H C 2.361 177.557 175.328 -0.219 0.000 1.062 67 H CA 1.541 57.440 56.048 -0.249 0.000 1.350 67 H CB -0.222 29.489 29.762 -0.085 0.000 1.403 67 H HN 0.387 nan 8.280 nan 0.000 0.533 68 R N 1.132 121.601 120.500 -0.052 0.000 2.081 68 R HA -0.083 4.255 4.340 -0.003 0.000 0.235 68 R C 2.264 178.492 176.300 -0.120 0.000 1.131 68 R CA 1.057 57.119 56.100 -0.064 0.000 0.960 68 R CB -0.260 30.020 30.300 -0.033 0.000 0.856 68 R HN 0.163 nan 8.270 nan 0.000 0.436 69 I N 0.410 120.868 120.570 -0.187 0.000 2.208 69 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 69 I C 2.202 178.229 176.117 -0.150 0.000 1.097 69 I CA 1.083 62.265 61.300 -0.196 0.000 1.363 69 I CB -0.208 37.651 38.000 -0.234 0.000 1.051 69 I HN 0.053 nan 8.210 nan 0.000 0.413 70 V N 0.477 120.156 119.914 -0.393 0.000 2.453 70 V HA -0.316 3.802 4.120 -0.003 0.000 0.252 70 V C 2.271 178.277 176.094 -0.148 0.000 1.068 70 V CA 1.832 63.908 62.300 -0.373 0.000 1.070 70 V CB -0.677 30.850 31.823 -0.494 0.000 0.664 70 V HN 0.531 nan 8.190 nan 0.000 0.461 71 Q N -0.883 118.859 119.800 -0.096 0.000 2.432 71 Q HA -0.014 4.324 4.340 -0.003 0.000 0.205 71 Q C 0.815 176.814 176.000 -0.002 0.000 0.945 71 Q CA 0.002 55.779 55.803 -0.043 0.000 0.924 71 Q CB -0.010 28.703 28.738 -0.043 0.000 1.016 71 Q HN 0.592 nan 8.270 nan 0.000 0.503 72 D N 1.005 121.421 120.400 0.027 0.000 2.424 72 D HA -0.023 4.615 4.640 -0.003 0.000 0.244 72 D C 0.804 177.162 176.300 0.097 0.000 1.134 72 D CA 0.587 54.597 54.000 0.018 0.000 0.881 72 D CB 1.039 41.783 40.800 -0.094 0.000 1.191 72 D HN 0.300 nan 8.370 nan 0.000 0.445 73 E N 3.638 123.868 120.200 0.051 0.000 2.511 73 E HA -0.085 4.263 4.350 -0.003 0.000 0.196 73 E C 1.742 178.409 176.600 0.112 0.000 1.066 73 E CA 0.583 57.029 56.400 0.075 0.000 0.871 73 E CB -0.336 29.388 29.700 0.040 0.000 0.863 73 E HN 0.530 nan 8.360 nan 0.000 0.520 74 R N -0.568 119.985 120.500 0.089 0.000 2.317 74 R HA 0.181 4.520 4.340 -0.003 0.000 0.208 74 R C 0.542 176.981 176.300 0.233 0.000 0.914 74 R CA 0.687 56.842 56.100 0.091 0.000 1.060 74 R CB -0.128 30.157 30.300 -0.026 0.000 1.015 74 R HN 0.856 nan 8.270 nan 0.000 0.498 75 H N -2.349 116.771 119.070 0.084 0.000 2.990 75 H HA 0.419 4.973 4.556 -0.003 0.000 0.336 75 H C -1.042 174.347 175.328 0.100 0.000 1.306 75 H CA -1.335 54.774 56.048 0.103 0.000 1.118 75 H CB 1.238 31.065 29.762 0.107 0.000 1.856 75 H HN 0.085 nan 8.280 nan 0.000 0.538 76 H N -2.094 116.984 119.070 0.013 0.000 2.959 76 H HA 0.546 5.100 4.556 -0.003 0.000 0.296 76 H C -0.528 174.741 175.328 -0.098 0.000 1.421 76 H CA -0.785 55.203 56.048 -0.101 0.000 1.206 76 H CB 0.960 30.717 29.762 -0.007 0.000 1.891 76 H HN 0.701 nan 8.280 nan 0.000 0.573 77 S N 0.940 116.700 115.700 0.099 0.000 3.550 77 S HA -0.121 4.348 4.470 -0.003 0.000 0.372 77 S C -2.468 172.131 174.600 -0.001 0.000 0.966 77 S CA 0.456 58.697 58.200 0.068 0.000 1.229 77 S CB -1.967 61.325 63.200 0.153 0.000 0.917 77 S HN 0.765 nan 8.310 nan 0.000 0.496 78 P HA 0.232 nan 4.420 nan 0.000 0.276 78 P C -0.552 176.813 177.300 0.107 0.000 1.230 78 P CA 0.025 63.136 63.100 0.019 0.000 0.776 78 P CB 0.572 32.195 31.700 -0.128 0.000 0.888 79 Q N 2.938 122.846 119.800 0.181 0.000 2.339 79 Q HA 0.413 4.751 4.340 -0.003 0.000 0.268 79 Q C 0.014 176.113 176.000 0.164 0.000 1.027 79 Q CA -0.723 55.162 55.803 0.137 0.000 0.759 79 Q CB 1.613 30.411 28.738 0.101 0.000 1.244 79 Q HN 0.492 nan 8.270 nan 0.000 0.464 80 I N 2.876 123.506 120.570 0.101 0.000 2.533 80 I HA -0.008 4.160 4.170 -0.003 0.000 0.284 80 I C 1.384 177.526 176.117 0.042 0.000 1.109 80 I CA 0.340 61.661 61.300 0.036 0.000 1.412 80 I CB 0.493 38.440 38.000 -0.088 0.000 1.396 80 I HN 0.606 nan 8.210 nan 0.000 0.543 81 I N 3.824 124.420 120.570 0.043 0.000 2.927 81 I HA 0.157 4.326 4.170 -0.003 0.000 0.268 81 I C 0.782 176.909 176.117 0.017 0.000 1.153 81 I CA 0.543 61.861 61.300 0.030 0.000 1.459 81 I CB 0.342 38.357 38.000 0.025 0.000 1.149 81 I HN 0.627 nan 8.210 nan 0.000 0.443 82 E N -0.264 119.943 120.200 0.011 0.000 2.363 82 E HA 0.325 4.674 4.350 -0.003 0.000 0.281 82 E C -1.975 174.630 176.600 0.009 0.000 0.953 82 E CA -0.576 55.830 56.400 0.010 0.000 0.778 82 E CB 2.724 32.431 29.700 0.011 0.000 1.220 82 E HN 0.083 nan 8.360 nan 0.000 0.431 83 C N 6.129 125.443 119.300 0.023 0.000 2.551 83 C HA 0.889 5.347 4.460 -0.003 0.000 0.332 83 C C -1.327 173.717 174.990 0.090 0.000 1.139 83 C CA -0.280 58.781 59.018 0.072 0.000 1.328 83 C CB 0.131 27.909 27.740 0.063 0.000 1.903 83 C HN 0.807 nan 8.230 nan 0.000 0.459 84 M N 5.059 124.671 119.600 0.019 0.000 2.755 84 M HA 0.565 5.043 4.480 -0.003 0.000 0.276 84 M C -3.206 172.602 176.300 -0.820 0.000 1.129 84 M CA -1.260 53.880 55.300 -0.265 0.000 0.832 84 M CB 1.336 33.849 32.600 -0.145 0.000 1.700 84 M HN 0.225 nan 8.290 nan 0.000 0.518 85 P HA 0.401 nan 4.420 nan 0.000 0.271 85 P C -1.103 175.971 177.300 -0.376 0.000 1.216 85 P CA -0.156 62.409 63.100 -0.892 0.000 0.776 85 P CB 0.315 31.703 31.700 -0.520 0.000 0.881 86 I N -1.137 119.293 120.570 -0.234 0.000 2.846 86 I HA 0.570 4.738 4.170 -0.003 0.000 0.307 86 I C 1.017 177.090 176.117 -0.074 0.000 1.053 86 I CA -1.338 59.893 61.300 -0.115 0.000 1.050 86 I CB 2.403 40.364 38.000 -0.065 0.000 1.239 86 I HN -0.033 nan 8.210 nan 0.000 0.439 87 R N 1.468 121.934 120.500 -0.056 0.000 2.073 87 R HA 0.119 4.458 4.340 -0.003 0.000 0.229 87 R C 0.041 176.320 176.300 -0.033 0.000 1.120 87 R CA 1.375 57.450 56.100 -0.042 0.000 0.967 87 R CB -0.034 30.242 30.300 -0.041 0.000 0.862 87 R HN 0.807 nan 8.270 nan 0.000 0.436 88 R N -1.633 118.846 120.500 -0.036 0.000 2.712 88 R HA 0.392 4.730 4.340 -0.003 0.000 0.272 88 R C -1.186 175.092 176.300 -0.037 0.000 1.032 88 R CA -0.973 55.107 56.100 -0.035 0.000 0.874 88 R CB 1.170 31.443 30.300 -0.046 0.000 1.256 88 R HN -0.172 nan 8.270 nan 0.000 0.468 89 R N 0.585 121.065 120.500 -0.032 0.000 2.615 89 R HA 0.220 4.558 4.340 -0.003 0.000 0.270 89 R C -0.042 176.182 176.300 -0.127 0.000 1.081 89 R CA -0.168 55.916 56.100 -0.028 0.000 1.154 89 R CB 0.518 30.821 30.300 0.004 0.000 1.063 89 R HN 0.729 nan 8.270 nan 0.000 0.519 90 N N -0.235 118.326 118.700 -0.232 0.000 2.210 90 N HA 0.107 4.845 4.740 -0.003 0.000 0.203 90 N C -0.395 174.646 175.510 -0.781 0.000 1.175 90 N CA 0.056 52.780 53.050 -0.543 0.000 0.894 90 N CB 0.606 38.644 38.487 -0.750 0.000 1.041 90 N HN 0.383 nan 8.380 nan 0.000 0.506 91 F N 1.261 121.146 119.950 -0.107 0.000 2.791 91 F HA 0.228 4.754 4.527 -0.003 0.000 0.308 91 F C 1.581 177.293 175.800 -0.147 0.000 1.138 91 F CA -0.451 57.462 58.000 -0.145 0.000 1.294 91 F CB 0.386 39.395 39.000 0.015 0.000 0.975 91 F HN 0.007 nan 8.300 nan 0.000 0.512 92 E N 0.697 120.856 120.200 -0.068 0.000 2.331 92 E HA -0.150 4.199 4.350 -0.003 0.000 0.199 92 E C 1.690 178.242 176.600 -0.081 0.000 1.008 92 E CA 1.579 57.952 56.400 -0.046 0.000 0.843 92 E CB -0.812 28.852 29.700 -0.061 0.000 0.761 92 E HN 0.439 nan 8.360 nan 0.000 0.507 93 V N -3.587 116.183 119.914 -0.240 0.000 3.406 93 V HA 0.127 4.245 4.120 -0.003 0.000 0.263 93 V C 0.445 176.495 176.094 -0.073 0.000 1.172 93 V CA -0.074 62.076 62.300 -0.250 0.000 1.140 93 V CB -0.758 30.819 31.823 -0.409 0.000 0.784 93 V HN 0.094 nan 8.190 nan 0.000 0.467 94 W N 1.445 122.797 121.300 0.087 0.000 2.475 94 W HA 0.581 5.239 4.660 -0.003 0.000 0.320 94 W C 1.428 177.984 176.519 0.061 0.000 1.022 94 W CA -0.700 56.689 57.345 0.074 0.000 1.240 94 W CB 1.325 30.834 29.460 0.083 0.000 1.328 94 W HN 0.212 nan 8.180 nan 0.000 0.439 95 S N 2.180 118.037 115.700 0.261 0.000 2.368 95 S HA -0.059 4.410 4.470 -0.003 0.000 0.225 95 S C 0.647 175.331 174.600 0.141 0.000 1.030 95 S CA 1.161 59.456 58.200 0.159 0.000 0.999 95 S CB 0.165 63.431 63.200 0.109 0.000 0.844 95 S HN 0.414 nan 8.310 nan 0.000 0.459 96 M N 0.176 119.856 119.600 0.134 0.000 2.346 96 M HA 0.545 5.023 4.480 -0.003 0.000 0.287 96 M C -2.035 174.250 176.300 -0.025 0.000 1.100 96 M CA -0.385 54.956 55.300 0.069 0.000 0.950 96 M CB 2.090 34.703 32.600 0.022 0.000 1.815 96 M HN 0.172 nan 8.290 nan 0.000 0.497 97 Q N 2.288 122.010 119.800 -0.130 0.000 2.377 97 Q HA 0.957 5.295 4.340 -0.003 0.000 0.271 97 Q C -1.785 174.072 176.000 -0.238 0.000 1.077 97 Q CA -0.400 55.197 55.803 -0.342 0.000 0.820 97 Q CB 2.438 30.624 28.738 -0.920 0.000 1.347 97 Q HN 0.863 nan 8.270 nan 0.000 0.444 98 A N 3.992 126.701 122.820 -0.186 0.000 2.318 98 A HA 0.707 5.025 4.320 -0.003 0.000 0.317 98 A C -1.035 176.492 177.584 -0.096 0.000 1.159 98 A CA -0.628 51.350 52.037 -0.098 0.000 0.799 98 A CB 0.605 19.586 19.000 -0.032 0.000 1.194 98 A HN 0.614 nan 8.150 nan 0.000 0.479 99 I N 3.885 124.404 120.570 -0.086 0.000 2.328 99 I HA 0.321 4.489 4.170 -0.003 0.000 0.287 99 I C 0.773 176.910 176.117 0.032 0.000 1.012 99 I CA -0.023 61.242 61.300 -0.058 0.000 1.195 99 I CB 0.385 38.292 38.000 -0.155 0.000 1.350 99 I HN 0.790 nan 8.210 nan 0.000 0.464 100 T N 1.994 116.585 114.554 0.062 0.000 2.855 100 T HA 0.339 4.687 4.350 -0.003 0.000 0.275 100 T C 0.922 175.662 174.700 0.067 0.000 1.022 100 T CA -0.613 61.538 62.100 0.086 0.000 0.977 100 T CB 0.932 69.858 68.868 0.098 0.000 1.559 100 T HN 0.316 nan 8.240 nan 0.000 0.600 101 V N 0.481 120.427 119.914 0.055 0.000 2.852 101 V HA 0.153 4.271 4.120 -0.003 0.000 0.313 101 V C 0.250 176.375 176.094 0.052 0.000 1.466 101 V CA 0.249 62.571 62.300 0.037 0.000 1.531 101 V CB -2.466 29.367 31.823 0.017 0.000 1.184 101 V HN 0.670 nan 8.190 nan 0.000 0.429 102 N N 0.596 119.343 118.700 0.077 0.000 2.238 102 N HA 0.146 4.884 4.740 -0.003 0.000 0.222 102 N C 1.082 176.667 175.510 0.124 0.000 1.133 102 N CA 0.003 53.112 53.050 0.098 0.000 0.854 102 N CB 0.190 38.748 38.487 0.118 0.000 1.041 102 N HN 0.487 nan 8.380 nan 0.000 0.510 103 D N 0.139 120.598 120.400 0.098 0.000 2.263 103 D HA -0.111 4.527 4.640 -0.003 0.000 0.208 103 D C 1.678 178.028 176.300 0.083 0.000 0.971 103 D CA 0.533 54.594 54.000 0.102 0.000 0.867 103 D CB 0.317 41.156 40.800 0.064 0.000 0.929 103 D HN 0.238 nan 8.370 nan 0.000 0.492 104 L N 0.904 122.164 121.223 0.062 0.000 2.191 104 L HA -0.070 4.268 4.340 -0.003 0.000 0.212 104 L C 0.782 177.684 176.870 0.054 0.000 1.103 104 L CA 0.838 55.705 54.840 0.046 0.000 0.769 104 L CB -0.257 41.822 42.059 0.034 0.000 0.908 104 L HN -0.268 nan 8.230 nan 0.000 0.438 105 S N 0.350 116.092 115.700 0.070 0.000 2.714 105 S HA -0.023 4.445 4.470 -0.003 0.000 0.318 105 S C 0.323 174.961 174.600 0.064 0.000 1.219 105 S CA -0.052 58.187 58.200 0.065 0.000 1.175 105 S CB -0.413 62.834 63.200 0.079 0.000 0.961 105 S HN 0.369 nan 8.310 nan 0.000 0.518 106 T N 5.294 119.877 114.554 0.048 0.000 2.761 106 T HA 0.059 4.408 4.350 -0.003 0.000 0.287 106 T C 0.585 175.312 174.700 0.046 0.000 0.931 106 T CA -0.349 61.777 62.100 0.043 0.000 1.164 106 T CB 0.028 68.914 68.868 0.031 0.000 0.876 106 T HN 0.620 nan 8.240 nan 0.000 0.534 107 E N 1.041 121.274 120.200 0.054 0.000 2.440 107 E HA -0.275 4.074 4.350 -0.003 0.000 0.246 107 E C 0.655 177.289 176.600 0.055 0.000 1.165 107 E CA 1.040 57.471 56.400 0.052 0.000 0.726 107 E CB -1.030 28.692 29.700 0.036 0.000 1.271 107 E HN 0.970 nan 8.360 nan 0.000 0.397 108 Q N -0.816 119.026 119.800 0.070 0.000 2.644 108 Q HA 0.073 4.412 4.340 -0.003 0.000 0.220 108 Q C 1.852 177.918 176.000 0.110 0.000 0.866 108 Q CA 0.570 56.421 55.803 0.079 0.000 0.915 108 Q CB 0.300 29.081 28.738 0.072 0.000 1.191 108 Q HN 0.131 nan 8.270 nan 0.000 0.641 109 V N 1.784 121.774 119.914 0.128 0.000 2.346 109 V HA -0.128 3.990 4.120 -0.003 0.000 0.244 109 V C 2.033 178.242 176.094 0.191 0.000 1.037 109 V CA 1.731 64.133 62.300 0.170 0.000 1.029 109 V CB -0.368 31.561 31.823 0.177 0.000 0.663 109 V HN 0.274 nan 8.190 nan 0.000 0.454 110 K N -0.246 120.236 120.400 0.137 0.000 2.152 110 K HA -0.171 4.147 4.320 -0.003 0.000 0.206 110 K C 2.214 178.880 176.600 0.110 0.000 1.048 110 K CA 1.783 58.139 56.287 0.114 0.000 0.933 110 K CB -0.359 32.188 32.500 0.078 0.000 0.721 110 K HN 0.419 nan 8.250 nan 0.000 0.447 111 T N 1.751 116.367 114.554 0.103 0.000 2.777 111 T HA -0.070 4.279 4.350 -0.003 0.000 0.266 111 T C 1.781 176.546 174.700 0.107 0.000 1.040 111 T CA 0.935 63.084 62.100 0.080 0.000 1.141 111 T CB -0.096 68.810 68.868 0.063 0.000 0.868 111 T HN 0.123 nan 8.240 nan 0.000 0.444 112 L N 0.702 122.037 121.223 0.186 0.000 2.046 112 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 112 L C 2.621 179.745 176.870 0.422 0.000 1.077 112 L CA 0.948 55.980 54.840 0.320 0.000 0.747 112 L CB -0.699 41.588 42.059 0.380 0.000 0.896 112 L HN 0.164 nan 8.230 nan 0.000 0.432 113 V N -0.290 119.821 119.914 0.330 0.000 2.295 113 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 113 V C 2.372 178.519 176.094 0.088 0.000 1.049 113 V CA 1.554 63.940 62.300 0.144 0.000 1.024 113 V CB -0.413 31.430 31.823 0.033 0.000 0.648 113 V HN 0.281 nan 8.190 nan 0.000 0.447 114 L N 0.223 121.484 121.223 0.064 0.000 2.131 114 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 114 L C 2.441 179.281 176.870 -0.049 0.000 1.092 114 L CA 1.914 56.755 54.840 0.002 0.000 0.759 114 L CB -0.735 41.321 42.059 -0.005 0.000 0.903 114 L HN 0.253 nan 8.230 nan 0.000 0.435 115 K N -1.476 118.878 120.400 -0.077 0.000 2.152 115 K HA -0.206 4.112 4.320 -0.003 0.000 0.206 115 K C 0.923 177.242 176.600 -0.468 0.000 1.048 115 K CA 1.731 57.838 56.287 -0.300 0.000 0.933 115 K CB -0.070 32.189 32.500 -0.402 0.000 0.721 115 K HN 0.443 nan 8.250 nan 0.000 0.447 116 Y N -0.513 119.807 120.300 0.035 0.000 2.557 116 Y HA 0.141 4.690 4.550 -0.003 0.000 0.247 116 Y C 0.304 176.189 175.900 -0.024 0.000 1.164 116 Y CA -0.492 57.620 58.100 0.020 0.000 1.218 116 Y CB 1.059 39.555 38.460 0.060 0.000 1.210 116 Y HN 0.034 nan 8.280 nan 0.000 0.529 117 S N -2.324 113.408 115.700 0.052 0.000 2.727 117 S HA 0.522 4.990 4.470 -0.003 0.000 0.278 117 S C 0.847 175.408 174.600 -0.064 0.000 1.186 117 S CA -0.303 57.901 58.200 0.008 0.000 0.836 117 S CB 0.873 64.078 63.200 0.008 0.000 1.186 117 S HN 0.061 nan 8.310 nan 0.000 0.499 118 G N -0.698 108.045 108.800 -0.094 0.000 2.551 118 G HA2 0.387 4.345 3.960 -0.003 0.000 0.216 118 G HA3 0.387 4.345 3.960 -0.003 0.000 0.216 118 G C -0.164 174.330 174.900 -0.678 0.000 1.137 118 G CA 0.345 45.224 45.100 -0.368 0.000 0.798 118 G HN 0.449 nan 8.290 nan 0.000 0.536 119 F N -2.624 117.308 119.950 -0.031 0.000 2.706 119 F HA 0.446 4.971 4.527 -0.003 0.000 0.328 119 F C 1.362 177.143 175.800 -0.031 0.000 1.123 119 F CA -0.683 57.299 58.000 -0.030 0.000 0.978 119 F CB 1.353 40.332 39.000 -0.035 0.000 1.404 119 F HN -0.221 nan 8.300 nan 0.000 0.497 120 T N -0.909 113.766 114.554 0.201 0.000 3.055 120 T HA -0.008 4.340 4.350 -0.003 0.000 0.265 120 T C 0.596 175.336 174.700 0.067 0.000 1.111 120 T CA 1.164 63.326 62.100 0.104 0.000 1.118 120 T CB -0.499 68.422 68.868 0.089 0.000 0.909 120 T HN 0.627 nan 8.240 nan 0.000 0.501 121 T N 1.248 115.838 114.554 0.060 0.000 2.806 121 T HA 0.543 4.891 4.350 -0.003 0.000 0.290 121 T C -0.241 174.430 174.700 -0.047 0.000 0.966 121 T CA -0.937 61.154 62.100 -0.015 0.000 1.060 121 T CB 1.104 69.935 68.868 -0.062 0.000 0.927 121 T HN 0.124 nan 8.240 nan 0.000 0.485 122 L N 3.839 125.000 121.223 -0.103 0.000 2.433 122 L HA 0.375 4.713 4.340 -0.003 0.000 0.275 122 L C 0.191 176.967 176.870 -0.157 0.000 1.128 122 L CA 0.403 55.131 54.840 -0.187 0.000 0.875 122 L CB -0.240 41.667 42.059 -0.253 0.000 1.171 122 L HN 0.694 nan 8.230 nan 0.000 0.463 123 R N 6.157 126.579 120.500 -0.130 0.000 2.412 123 R HA 0.295 4.633 4.340 -0.003 0.000 0.304 123 R C -1.869 174.380 176.300 -0.085 0.000 1.066 123 R CA -1.488 54.556 56.100 -0.094 0.000 0.923 123 R CB 1.193 31.462 30.300 -0.051 0.000 1.156 123 R HN 0.457 nan 8.270 nan 0.000 0.513 124 P HA -0.216 nan 4.420 nan 0.000 0.216 124 P C 1.280 178.560 177.300 -0.033 0.000 1.150 124 P CA 1.336 64.393 63.100 -0.070 0.000 0.837 124 P CB 0.287 31.958 31.700 -0.049 0.000 0.786 125 S N -0.809 114.881 115.700 -0.017 0.000 2.507 125 S HA -0.006 4.462 4.470 -0.003 0.000 0.235 125 S C 1.719 176.323 174.600 0.007 0.000 0.988 125 S CA 0.840 59.041 58.200 0.002 0.000 0.944 125 S CB -1.048 62.157 63.200 0.008 0.000 0.762 125 S HN 0.127 nan 8.310 nan 0.000 0.526 126 A N 0.574 123.396 122.820 0.003 0.000 2.415 126 A HA 0.630 4.949 4.320 -0.003 0.000 0.248 126 A C 0.436 178.027 177.584 0.011 0.000 1.299 126 A CA -0.395 51.654 52.037 0.019 0.000 0.899 126 A CB -0.323 18.703 19.000 0.043 0.000 0.997 126 A HN 0.594 nan 8.150 nan 0.000 0.506 127 M N 1.181 120.782 119.600 0.000 0.000 2.326 127 M HA 0.282 4.761 4.480 -0.003 0.000 0.292 127 M C -1.360 174.946 176.300 0.009 0.000 1.081 127 M CA -0.927 54.375 55.300 0.004 0.000 0.919 127 M CB 2.247 34.833 32.600 -0.024 0.000 1.634 127 M HN 0.372 nan 8.290 nan 0.000 0.451 128 D N 2.586 122.998 120.400 0.020 0.000 2.360 128 D HA 0.243 4.882 4.640 -0.003 0.000 0.242 128 D C -2.091 174.216 176.300 0.013 0.000 1.184 128 D CA -1.550 52.461 54.000 0.019 0.000 0.930 128 D CB 0.098 40.912 40.800 0.024 0.000 1.161 128 D HN 0.169 nan 8.370 nan 0.000 0.447 129 P HA -0.240 nan 4.420 nan 0.000 0.218 129 P C 1.187 178.490 177.300 0.004 0.000 1.154 129 P CA 1.775 64.880 63.100 0.009 0.000 0.872 129 P CB 0.074 31.780 31.700 0.010 0.000 0.790 130 E N -0.300 119.905 120.200 0.008 0.000 2.072 130 E HA -0.217 4.131 4.350 -0.003 0.000 0.190 130 E C 2.015 178.600 176.600 -0.025 0.000 0.982 130 E CA 0.946 57.349 56.400 0.005 0.000 0.803 130 E CB -0.294 29.420 29.700 0.024 0.000 0.755 130 E HN 0.268 nan 8.360 nan 0.000 0.453 131 Q N -0.042 119.757 119.800 -0.003 0.000 2.096 131 Q HA -0.183 4.155 4.340 -0.003 0.000 0.204 131 Q C 2.494 178.407 176.000 -0.146 0.000 0.982 131 Q CA 1.708 57.486 55.803 -0.042 0.000 0.850 131 Q CB -0.217 28.578 28.738 0.094 0.000 0.901 131 Q HN 0.408 nan 8.270 nan 0.000 0.422 132 C N 0.281 119.550 119.300 -0.051 0.000 2.436 132 C HA -0.151 4.308 4.460 -0.003 0.000 0.277 132 C C 2.608 177.610 174.990 0.019 0.000 1.241 132 C CA 0.602 59.615 59.018 -0.009 0.000 1.721 132 C CB -1.006 26.734 27.740 -0.000 0.000 2.043 132 C HN 0.524 nan 8.230 nan 0.000 0.472 133 L N 1.950 123.174 121.223 0.000 0.000 2.012 133 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 133 L C 2.041 178.899 176.870 -0.020 0.000 1.073 133 L CA 2.022 56.883 54.840 0.036 0.000 0.748 133 L CB -1.054 41.026 42.059 0.034 0.000 0.891 133 L HN 0.310 nan 8.230 nan 0.000 0.431 134 N N -0.830 117.773 118.700 -0.162 0.000 2.188 134 N HA -0.223 4.515 4.740 -0.003 0.000 0.184 134 N C 1.818 177.093 175.510 -0.391 0.000 1.018 134 N CA 1.676 54.552 53.050 -0.289 0.000 0.858 134 N CB -0.606 37.641 38.487 -0.400 0.000 0.989 134 N HN 0.523 nan 8.380 nan 0.000 0.426 135 F N 1.565 121.116 119.950 -0.666 0.000 2.069 135 F HA -0.123 4.402 4.527 -0.003 0.000 0.298 135 F C 1.992 177.744 175.800 -0.080 0.000 1.113 135 F CA 1.253 59.047 58.000 -0.343 0.000 1.214 135 F CB -0.253 38.617 39.000 -0.216 0.000 0.978 135 F HN -0.058 nan 8.300 nan 0.000 0.474 136 L N 0.019 121.187 121.223 -0.092 0.000 2.083 136 L HA -0.232 4.107 4.340 -0.003 0.000 0.209 136 L C 2.440 179.361 176.870 0.085 0.000 1.083 136 L CA 0.936 55.734 54.840 -0.070 0.000 0.752 136 L CB -0.670 41.454 42.059 0.108 0.000 0.899 136 L HN 0.290 nan 8.230 nan 0.000 0.433 137 L N -0.670 120.596 121.223 0.072 0.000 2.056 137 L HA -0.204 4.134 4.340 -0.003 0.000 0.207 137 L C 2.227 179.074 176.870 -0.039 0.000 1.078 137 L CA 1.102 55.939 54.840 -0.005 0.000 0.749 137 L CB -0.588 41.433 42.059 -0.065 0.000 0.901 137 L HN 0.277 nan 8.230 nan 0.000 0.433 138 D N 0.077 120.438 120.400 -0.065 0.000 2.097 138 D HA -0.170 4.468 4.640 -0.003 0.000 0.197 138 D C 2.210 178.466 176.300 -0.074 0.000 0.984 138 D CA 0.922 54.905 54.000 -0.028 0.000 0.826 138 D CB -0.026 40.810 40.800 0.060 0.000 0.973 138 D HN 0.105 nan 8.370 nan 0.000 0.460 139 I N 1.284 121.691 120.570 -0.272 0.000 2.208 139 I HA -0.262 3.907 4.170 -0.003 0.000 0.245 139 I C 2.161 178.205 176.117 -0.121 0.000 1.097 139 I CA 1.005 62.114 61.300 -0.318 0.000 1.363 139 I CB -0.682 36.881 38.000 -0.729 0.000 1.051 139 I HN -0.131 nan 8.210 nan 0.000 0.413 140 A N 0.047 122.892 122.820 0.042 0.000 1.930 140 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 140 A C 2.362 180.126 177.584 0.301 0.000 1.175 140 A CA 1.694 53.937 52.037 0.344 0.000 0.627 140 A CB -0.497 18.780 19.000 0.462 0.000 0.815 140 A HN 0.363 nan 8.150 nan 0.000 0.443 141 K N 0.121 120.601 120.400 0.134 0.000 2.063 141 K HA -0.086 4.232 4.320 -0.003 0.000 0.208 141 K C 1.408 178.108 176.600 0.168 0.000 1.048 141 K CA 1.623 57.967 56.287 0.094 0.000 0.928 141 K CB -0.365 32.158 32.500 0.039 0.000 0.713 141 K HN 0.719 nan 8.250 nan 0.000 0.442 142 I N -1.258 119.448 120.570 0.226 0.000 3.699 142 I HA 0.128 4.296 4.170 -0.003 0.000 0.306 142 I C -0.823 175.535 176.117 0.402 0.000 1.320 142 I CA -0.172 61.283 61.300 0.258 0.000 1.220 142 I CB -0.257 37.871 38.000 0.214 0.000 1.075 142 I HN -0.065 nan 8.210 nan 0.000 0.437 143 Y N 0.000 120.391 120.300 0.151 0.000 2.660 143 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 143 Y CA 0.000 58.220 58.100 0.200 0.000 1.940 143 Y CB 0.000 38.594 38.460 0.223 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758