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_G DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKI 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 0.000 176.340 176.300 0.066 0.000 1.140 4 M CA 0.000 55.321 55.300 0.035 0.000 0.988 4 M CB 0.000 32.619 32.600 0.031 0.000 1.302 5 S N 1.646 117.408 115.700 0.104 0.000 2.533 5 S HA 0.519 4.989 4.470 -0.000 0.000 0.282 5 S C -0.426 174.322 174.600 0.247 0.000 1.304 5 S CA -0.539 57.769 58.200 0.180 0.000 1.063 5 S CB 0.094 63.460 63.200 0.277 0.000 0.881 5 S HN 0.441 nan 8.310 nan 0.000 0.493 6 L N 6.456 127.786 121.223 0.180 0.000 2.513 6 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 6 L C -1.073 175.933 176.870 0.227 0.000 1.187 6 L CA 0.815 55.759 54.840 0.173 0.000 0.895 6 L CB -0.270 41.844 42.059 0.092 0.000 1.147 6 L HN 0.655 nan 8.230 nan 0.000 0.483 7 Y N 4.416 124.740 120.300 0.039 0.000 2.605 7 Y HA 0.659 5.209 4.550 -0.000 0.000 0.343 7 Y C -0.302 175.626 175.900 0.047 0.000 1.036 7 Y CA -0.882 57.240 58.100 0.037 0.000 1.065 7 Y CB 1.551 40.030 38.460 0.031 0.000 1.288 7 Y HN 0.589 nan 8.280 nan 0.000 0.481 8 R N 2.885 123.468 120.500 0.139 0.000 2.574 8 R HA 0.678 5.018 4.340 -0.000 0.000 0.288 8 R C -2.420 173.945 176.300 0.107 0.000 1.004 8 R CA -0.698 55.474 56.100 0.121 0.000 0.895 8 R CB 1.453 31.805 30.300 0.087 0.000 1.191 8 R HN 0.795 nan 8.270 nan 0.000 0.444 9 L N 6.019 127.298 121.223 0.094 0.000 2.362 9 L HA 0.599 4.939 4.340 -0.000 0.000 0.275 9 L C -1.243 175.654 176.870 0.045 0.000 0.998 9 L CA -0.705 54.160 54.840 0.041 0.000 0.820 9 L CB 1.561 43.601 42.059 -0.032 0.000 1.270 9 L HN 0.657 nan 8.230 nan 0.000 0.415 10 I N 5.078 125.663 120.570 0.024 0.000 2.441 10 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 10 I C -1.098 175.050 176.117 0.052 0.000 0.994 10 I CA -0.721 60.577 61.300 -0.002 0.000 1.144 10 I CB 1.600 39.589 38.000 -0.019 0.000 1.314 10 I HN 0.583 nan 8.210 nan 0.000 0.445 11 Y N 3.494 123.784 120.300 -0.017 0.000 2.625 11 Y HA 0.772 5.322 4.550 -0.000 0.000 0.338 11 Y C -0.800 175.139 175.900 0.065 0.000 1.123 11 Y CA -1.101 57.008 58.100 0.014 0.000 1.046 11 Y CB 1.306 39.792 38.460 0.044 0.000 1.299 11 Y HN 0.537 nan 8.280 nan 0.000 0.464 12 S N 1.115 116.894 115.700 0.132 0.000 2.600 12 S HA 0.948 5.417 4.470 -0.000 0.000 0.300 12 S C -0.809 173.970 174.600 0.298 0.000 1.087 12 S CA -0.059 58.201 58.200 0.101 0.000 0.965 12 S CB 1.613 64.840 63.200 0.044 0.000 1.089 12 S HN 1.587 nan 8.310 nan 0.000 0.496 13 S N 0.548 116.419 115.700 0.285 0.000 2.625 13 S HA 0.577 5.046 4.470 -0.000 0.000 0.271 13 S C -1.857 172.853 174.600 0.185 0.000 1.161 13 S CA -0.956 57.381 58.200 0.230 0.000 0.820 13 S CB 1.439 64.805 63.200 0.278 0.000 1.137 13 S HN 0.672 nan 8.310 nan 0.000 0.470 14 Q N 1.103 120.899 119.800 -0.006 0.000 2.347 14 Q HA 0.439 4.779 4.340 -0.000 0.000 0.262 14 Q C 0.378 176.314 176.000 -0.107 0.000 0.980 14 Q CA -0.231 55.493 55.803 -0.131 0.000 0.867 14 Q CB 1.297 29.819 28.738 -0.359 0.000 1.242 14 Q HN 0.986 nan 8.270 nan 0.000 0.453 15 G N 2.633 111.509 108.800 0.126 0.000 2.491 15 G HA2 0.246 4.206 3.960 -0.000 0.000 0.238 15 G HA3 0.246 4.206 3.960 -0.000 0.000 0.238 15 G C 0.545 175.509 174.900 0.107 0.000 1.277 15 G CA -0.488 44.751 45.100 0.231 0.000 0.851 15 G HN 0.713 nan 8.290 nan 0.000 0.573 16 I N 0.896 121.573 120.570 0.178 0.000 2.872 16 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 16 I C -1.432 174.766 176.117 0.135 0.000 1.216 16 I CA -1.379 60.040 61.300 0.198 0.000 1.424 16 I CB 0.396 38.505 38.000 0.183 0.000 1.351 16 I HN 0.242 nan 8.210 nan 0.000 0.592 17 P HA -0.174 nan 4.420 nan 0.000 0.216 17 P C 0.631 177.969 177.300 0.064 0.000 1.157 17 P CA 1.571 64.721 63.100 0.084 0.000 0.880 17 P CB -0.051 31.692 31.700 0.072 0.000 0.791 18 N N -0.590 118.145 118.700 0.059 0.000 2.346 18 N HA 0.072 4.811 4.740 -0.000 0.000 0.225 18 N C 0.071 175.603 175.510 0.036 0.000 1.144 18 N CA -0.013 53.062 53.050 0.042 0.000 0.837 18 N CB -0.377 38.130 38.487 0.033 0.000 1.069 18 N HN 0.221 nan 8.380 nan 0.000 0.487 19 L N 2.051 123.299 121.223 0.042 0.000 2.654 19 L HA -0.080 4.260 4.340 -0.000 0.000 0.271 19 L C 1.118 177.989 176.870 0.001 0.000 1.169 19 L CA 0.369 55.219 54.840 0.016 0.000 0.947 19 L CB -0.166 41.891 42.059 -0.004 0.000 1.232 19 L HN 0.291 nan 8.230 nan 0.000 0.486 20 Q N 7.044 126.839 119.800 -0.007 0.000 2.199 20 Q HA 0.320 4.660 4.340 -0.000 0.000 0.232 20 Q C -1.789 174.198 176.000 -0.022 0.000 0.969 20 Q CA -1.262 54.538 55.803 -0.005 0.000 0.925 20 Q CB -0.252 28.486 28.738 -0.001 0.000 1.198 20 Q HN 0.546 nan 8.270 nan 0.000 0.494 21 P HA -0.211 nan 4.420 nan 0.000 0.218 21 P C 0.998 178.285 177.300 -0.020 0.000 1.149 21 P CA 1.405 64.497 63.100 -0.013 0.000 0.817 21 P CB 0.396 32.097 31.700 0.002 0.000 0.785 22 Q N 0.750 120.540 119.800 -0.017 0.000 2.124 22 Q HA -0.157 4.182 4.340 -0.000 0.000 0.202 22 Q C 1.902 177.885 176.000 -0.028 0.000 0.977 22 Q CA 1.751 57.543 55.803 -0.018 0.000 0.850 22 Q CB -0.932 27.799 28.738 -0.013 0.000 0.901 22 Q HN 0.162 nan 8.270 nan 0.000 0.429 23 D N -0.268 120.111 120.400 -0.034 0.000 2.123 23 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 23 D C 1.704 177.967 176.300 -0.063 0.000 0.992 23 D CA 0.916 54.889 54.000 -0.045 0.000 0.833 23 D CB -0.020 40.756 40.800 -0.040 0.000 0.954 23 D HN 0.276 nan 8.370 nan 0.000 0.455 24 L N 0.984 122.163 121.223 -0.074 0.000 2.141 24 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 24 L C 2.393 179.233 176.870 -0.050 0.000 1.094 24 L CA 1.180 55.973 54.840 -0.078 0.000 0.763 24 L CB -0.545 41.450 42.059 -0.108 0.000 0.908 24 L HN 0.069 nan 8.230 nan 0.000 0.437 25 K N 0.685 121.062 120.400 -0.038 0.000 2.025 25 K HA -0.200 4.119 4.320 -0.000 0.000 0.207 25 K C 1.509 178.089 176.600 -0.032 0.000 1.049 25 K CA 1.961 58.232 56.287 -0.027 0.000 0.933 25 K CB 0.034 32.523 32.500 -0.017 0.000 0.714 25 K HN 0.368 nan 8.250 nan 0.000 0.438 26 D N 0.520 120.898 120.400 -0.038 0.000 2.269 26 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 26 D C 1.875 178.141 176.300 -0.057 0.000 0.963 26 D CA 0.795 54.770 54.000 -0.040 0.000 0.864 26 D CB -0.272 40.506 40.800 -0.037 0.000 0.936 26 D HN 0.320 nan 8.370 nan 0.000 0.505 27 I N 0.257 120.779 120.570 -0.080 0.000 2.179 27 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 27 I C 2.497 178.564 176.117 -0.084 0.000 1.088 27 I CA 0.787 62.019 61.300 -0.114 0.000 1.357 27 I CB -0.166 37.725 38.000 -0.180 0.000 1.051 27 I HN 0.089 nan 8.210 nan 0.000 0.409 28 L N 0.940 122.127 121.223 -0.060 0.000 2.046 28 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 28 L C 2.998 179.854 176.870 -0.024 0.000 1.077 28 L CA 2.314 57.131 54.840 -0.038 0.000 0.747 28 L CB -0.697 41.347 42.059 -0.024 0.000 0.896 28 L HN 0.362 nan 8.230 nan 0.000 0.432 29 E N -0.704 119.482 120.200 -0.023 0.000 2.106 29 E HA -0.198 4.151 4.350 -0.000 0.000 0.192 29 E C 2.072 178.663 176.600 -0.015 0.000 0.984 29 E CA 1.501 57.893 56.400 -0.013 0.000 0.806 29 E CB -0.876 28.817 29.700 -0.013 0.000 0.750 29 E HN 0.589 nan 8.360 nan 0.000 0.458 30 S N 1.011 116.694 115.700 -0.028 0.000 2.353 30 S HA -0.202 4.268 4.470 -0.000 0.000 0.222 30 S C 2.558 177.145 174.600 -0.021 0.000 1.035 30 S CA 1.986 60.169 58.200 -0.029 0.000 1.025 30 S CB -0.324 62.848 63.200 -0.046 0.000 0.902 30 S HN 0.815 nan 8.310 nan 0.000 0.440 31 S N 1.787 117.472 115.700 -0.026 0.000 2.382 31 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 31 S C 1.784 176.390 174.600 0.010 0.000 1.027 31 S CA 0.856 59.049 58.200 -0.011 0.000 0.991 31 S CB -0.556 62.632 63.200 -0.021 0.000 0.823 31 S HN 0.539 nan 8.310 nan 0.000 0.469 32 Q N 1.212 121.019 119.800 0.012 0.000 2.172 32 Q HA -0.068 4.271 4.340 -0.000 0.000 0.200 32 Q C 2.490 178.505 176.000 0.025 0.000 0.964 32 Q CA 1.380 57.200 55.803 0.028 0.000 0.855 32 Q CB -0.205 28.552 28.738 0.031 0.000 0.918 32 Q HN 0.862 nan 8.270 nan 0.000 0.444 33 R N -0.075 120.433 120.500 0.013 0.000 2.127 33 R HA 0.046 4.386 4.340 -0.000 0.000 0.217 33 R C 1.405 177.712 176.300 0.012 0.000 1.074 33 R CA 1.138 57.245 56.100 0.012 0.000 0.991 33 R CB -0.028 30.276 30.300 0.005 0.000 0.895 33 R HN 0.085 nan 8.270 nan 0.000 0.450 34 N N 0.735 119.441 118.700 0.010 0.000 2.336 34 N HA -0.034 4.706 4.740 -0.000 0.000 0.177 34 N C 0.999 176.521 175.510 0.020 0.000 1.018 34 N CA 0.871 53.928 53.050 0.011 0.000 0.878 34 N CB -0.303 38.187 38.487 0.004 0.000 0.997 34 N HN 0.227 nan 8.380 nan 0.000 0.433 35 N N 1.338 120.054 118.700 0.027 0.000 2.120 35 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 35 N C -1.057 174.478 175.510 0.042 0.000 1.024 35 N CA 1.065 54.139 53.050 0.039 0.000 0.852 35 N CB -1.453 37.064 38.487 0.050 0.000 1.003 35 N HN 0.237 nan 8.380 nan 0.000 0.424 36 P HA -0.100 nan 4.420 nan 0.000 0.215 36 P C 1.008 178.326 177.300 0.030 0.000 1.157 36 P CA 1.731 64.853 63.100 0.037 0.000 0.874 36 P CB -0.112 31.607 31.700 0.032 0.000 0.790 37 A N -0.670 122.165 122.820 0.025 0.000 2.019 37 A HA -0.167 4.152 4.320 -0.000 0.000 0.219 37 A C 1.836 179.433 177.584 0.022 0.000 1.164 37 A CA 1.633 53.682 52.037 0.020 0.000 0.644 37 A CB -1.071 17.939 19.000 0.016 0.000 0.805 37 A HN 0.160 nan 8.150 nan 0.000 0.449 38 N N -1.104 117.613 118.700 0.028 0.000 2.236 38 N HA 0.188 4.927 4.740 -0.000 0.000 0.196 38 N C 1.035 176.568 175.510 0.038 0.000 1.114 38 N CA 0.882 53.950 53.050 0.030 0.000 0.859 38 N CB 0.517 39.023 38.487 0.032 0.000 0.982 38 N HN 0.574 nan 8.380 nan 0.000 0.493 39 G N 0.803 109.628 108.800 0.040 0.000 2.153 39 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.252 39 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.252 39 G C -0.062 174.875 174.900 0.062 0.000 0.994 39 G CA -0.190 44.938 45.100 0.047 0.000 0.698 39 G HN 0.206 nan 8.290 nan 0.000 0.521 40 I N 1.906 122.515 120.570 0.065 0.000 2.395 40 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 40 I C 1.107 177.280 176.117 0.093 0.000 1.023 40 I CA 0.309 61.656 61.300 0.079 0.000 1.350 40 I CB 0.738 38.781 38.000 0.072 0.000 1.409 40 I HN 0.344 nan 8.210 nan 0.000 0.507 41 T N 1.824 116.449 114.554 0.118 0.000 2.907 41 T HA 0.965 5.314 4.350 -0.000 0.000 0.290 41 T C -0.074 174.713 174.700 0.145 0.000 1.066 41 T CA -0.591 61.603 62.100 0.157 0.000 1.012 41 T CB 2.625 71.611 68.868 0.198 0.000 1.184 41 T HN 0.983 nan 8.240 nan 0.000 0.522 42 G N -0.355 108.538 108.800 0.155 0.000 2.345 42 G HA2 0.455 4.415 3.960 -0.000 0.000 0.285 42 G HA3 0.455 4.415 3.960 -0.000 0.000 0.285 42 G C -2.522 172.270 174.900 -0.181 0.000 1.297 42 G CA -0.284 44.764 45.100 -0.087 0.000 0.875 42 G HN 1.348 nan 8.290 nan 0.000 0.506 43 L N -0.619 120.374 121.223 -0.384 0.000 2.493 43 L HA 0.904 5.244 4.340 -0.000 0.000 0.265 43 L C -1.732 174.996 176.870 -0.237 0.000 0.954 43 L CA -0.919 53.718 54.840 -0.339 0.000 0.844 43 L CB 1.812 43.581 42.059 -0.485 0.000 1.302 43 L HN 1.034 nan 8.230 nan 0.000 0.405 44 L N 5.263 126.401 121.223 -0.140 0.000 2.322 44 L HA 0.759 5.099 4.340 -0.000 0.000 0.281 44 L C -0.956 175.927 176.870 0.022 0.000 1.014 44 L CA 0.011 54.819 54.840 -0.053 0.000 0.815 44 L CB 1.423 43.466 42.059 -0.027 0.000 1.247 44 L HN 0.902 nan 8.230 nan 0.000 0.421 45 C N 5.074 124.427 119.300 0.088 0.000 2.417 45 C HA 0.638 5.097 4.460 -0.000 0.000 0.324 45 C C -1.254 173.880 174.990 0.239 0.000 1.240 45 C CA -0.586 58.517 59.018 0.142 0.000 1.632 45 C CB 0.759 28.592 27.740 0.155 0.000 2.241 45 C HN 0.797 nan 8.230 nan 0.000 0.499 46 Y N 3.968 124.289 120.300 0.034 0.000 2.326 46 Y HA 0.589 5.139 4.550 -0.000 0.000 0.329 46 Y C -0.301 175.515 175.900 -0.140 0.000 0.973 46 Y CA -0.192 57.839 58.100 -0.114 0.000 1.162 46 Y CB 1.527 39.906 38.460 -0.135 0.000 1.147 46 Y HN 0.665 nan 8.280 nan 0.000 0.456 47 S N 5.402 120.643 115.700 -0.765 0.000 2.664 47 S HA 0.539 5.009 4.470 -0.000 0.000 0.262 47 S C -0.738 173.397 174.600 -0.775 0.000 1.229 47 S CA -0.409 57.414 58.200 -0.628 0.000 1.151 47 S CB -0.273 62.736 63.200 -0.319 0.000 1.054 47 S HN 0.999 nan 8.310 nan 0.000 0.483 48 K N 4.747 124.609 120.400 -0.897 0.000 2.472 48 K HA 0.068 4.388 4.320 -0.000 0.000 0.269 48 K C -1.656 174.744 176.600 -0.334 0.000 1.056 48 K CA 0.340 56.268 56.287 -0.598 0.000 1.158 48 K CB -1.053 31.262 32.500 -0.309 0.000 0.821 48 K HN 0.676 nan 8.250 nan 0.000 0.486 49 P HA 0.210 nan 4.420 nan 0.000 0.261 49 P C 0.098 177.263 177.300 -0.226 0.000 1.268 49 P CA 0.441 63.427 63.100 -0.190 0.000 0.833 49 P CB 0.354 32.018 31.700 -0.060 0.000 1.231 50 A N 0.334 122.987 122.820 -0.279 0.000 2.407 50 A HA 0.467 4.787 4.320 -0.000 0.000 0.248 50 A C -0.493 176.972 177.584 -0.199 0.000 1.082 50 A CA -0.035 51.902 52.037 -0.167 0.000 0.785 50 A CB -0.218 18.706 19.000 -0.127 0.000 1.020 50 A HN 0.069 nan 8.150 nan 0.000 0.489 51 F N 0.446 120.461 119.950 0.108 0.000 2.492 51 F HA 0.588 5.114 4.527 -0.000 0.000 0.327 51 F C -0.111 175.668 175.800 -0.035 0.000 1.079 51 F CA -0.685 57.384 58.000 0.115 0.000 0.967 51 F CB 2.096 41.203 39.000 0.178 0.000 1.169 51 F HN 0.443 nan 8.300 nan 0.000 0.472 52 L N 3.504 124.798 121.223 0.119 0.000 2.439 52 L HA 0.460 4.799 4.340 -0.000 0.000 0.270 52 L C -1.275 175.490 176.870 -0.175 0.000 0.972 52 L CA -0.217 54.568 54.840 -0.091 0.000 0.836 52 L CB 1.768 43.791 42.059 -0.060 0.000 1.255 52 L HN 0.677 nan 8.230 nan 0.000 0.404 53 Q N 3.198 122.727 119.800 -0.452 0.000 2.347 53 Q HA 0.670 5.009 4.340 -0.000 0.000 0.271 53 Q C -1.990 173.817 176.000 -0.322 0.000 1.064 53 Q CA -0.662 54.906 55.803 -0.392 0.000 0.800 53 Q CB 2.825 31.317 28.738 -0.410 0.000 1.304 53 Q HN 0.615 nan 8.270 nan 0.000 0.438 54 V N 5.886 125.648 119.914 -0.252 0.000 2.435 54 V HA 0.609 4.728 4.120 -0.000 0.000 0.290 54 V C -1.347 174.673 176.094 -0.124 0.000 1.030 54 V CA -0.463 61.720 62.300 -0.194 0.000 0.881 54 V CB 1.235 32.870 31.823 -0.312 0.000 0.983 54 V HN 0.776 nan 8.190 nan 0.000 0.445 55 L N 6.268 127.497 121.223 0.010 0.000 2.362 55 L HA 0.694 5.033 4.340 -0.000 0.000 0.275 55 L C -0.390 176.540 176.870 0.100 0.000 0.998 55 L CA -0.479 54.402 54.840 0.068 0.000 0.820 55 L CB 2.062 44.198 42.059 0.127 0.000 1.270 55 L HN 0.605 nan 8.230 nan 0.000 0.415 56 E N 1.359 121.632 120.200 0.122 0.000 2.238 56 E HA 0.833 5.182 4.350 -0.000 0.000 0.267 56 E C -0.340 176.339 176.600 0.132 0.000 0.887 56 E CA -0.698 55.792 56.400 0.150 0.000 0.769 56 E CB 2.838 32.653 29.700 0.192 0.000 1.187 56 E HN 0.772 nan 8.360 nan 0.000 0.416 57 G N 1.282 110.163 108.800 0.134 0.000 2.327 57 G HA2 0.014 3.974 3.960 -0.000 0.000 0.291 57 G HA3 0.014 3.974 3.960 -0.000 0.000 0.291 57 G C -1.354 173.617 174.900 0.119 0.000 1.290 57 G CA -0.987 44.179 45.100 0.110 0.000 0.857 57 G HN 0.552 nan 8.290 nan 0.000 0.520 58 E N -0.564 119.686 120.200 0.085 0.000 2.413 58 E HA 0.153 4.502 4.350 -0.000 0.000 0.263 58 E C 1.602 178.221 176.600 0.031 0.000 1.015 58 E CA 0.132 56.574 56.400 0.070 0.000 0.916 58 E CB 0.903 30.628 29.700 0.043 0.000 0.947 58 E HN 0.669 nan 8.360 nan 0.000 0.440 59 C N 3.883 123.165 119.300 -0.030 0.000 2.363 59 C HA -0.284 4.176 4.460 -0.000 0.000 0.274 59 C C 2.738 177.620 174.990 -0.179 0.000 1.183 59 C CA 2.429 61.266 59.018 -0.301 0.000 1.771 59 C CB -1.345 26.064 27.740 -0.552 0.000 2.059 59 C HN 0.967 nan 8.230 nan 0.000 0.455 60 E N -1.035 119.106 120.200 -0.098 0.000 2.110 60 E HA -0.247 4.102 4.350 -0.000 0.000 0.193 60 E C 1.880 178.475 176.600 -0.008 0.000 0.988 60 E CA 1.677 58.047 56.400 -0.051 0.000 0.804 60 E CB -0.615 29.066 29.700 -0.032 0.000 0.745 60 E HN 0.818 nan 8.360 nan 0.000 0.458 61 Q N -0.262 119.541 119.800 0.006 0.000 2.096 61 Q HA 0.012 4.352 4.340 -0.000 0.000 0.197 61 Q C 2.529 178.560 176.000 0.052 0.000 0.964 61 Q CA 1.282 57.103 55.803 0.031 0.000 0.838 61 Q CB -0.433 28.326 28.738 0.036 0.000 0.906 61 Q HN 0.490 nan 8.270 nan 0.000 0.444 62 V N 1.872 121.817 119.914 0.051 0.000 2.295 62 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 62 V C 1.745 177.900 176.094 0.101 0.000 1.049 62 V CA 1.968 64.314 62.300 0.078 0.000 1.024 62 V CB -0.666 31.208 31.823 0.084 0.000 0.648 62 V HN 0.382 nan 8.190 nan 0.000 0.447 63 N N -0.259 118.490 118.700 0.082 0.000 2.058 63 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 63 N C 2.010 177.703 175.510 0.305 0.000 1.037 63 N CA 1.431 54.608 53.050 0.212 0.000 0.848 63 N CB -0.222 38.361 38.487 0.160 0.000 1.021 63 N HN 0.434 nan 8.380 nan 0.000 0.422 64 E N 0.400 120.693 120.200 0.155 0.000 2.070 64 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 64 E C 1.524 178.182 176.600 0.096 0.000 1.004 64 E CA 1.458 57.925 56.400 0.112 0.000 0.805 64 E CB -0.151 29.579 29.700 0.050 0.000 0.744 64 E HN 0.348 nan 8.360 nan 0.000 0.451 65 T N 0.179 114.783 114.554 0.084 0.000 2.708 65 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 65 T C 1.647 176.367 174.700 0.033 0.000 1.037 65 T CA 1.539 63.673 62.100 0.056 0.000 1.146 65 T CB -0.683 68.227 68.868 0.070 0.000 0.865 65 T HN 0.360 nan 8.240 nan 0.000 0.435 66 Y N 1.502 121.756 120.300 -0.077 0.000 2.128 66 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 66 Y C 2.596 178.325 175.900 -0.285 0.000 1.154 66 Y CA 1.709 59.672 58.100 -0.227 0.000 1.149 66 Y CB -0.273 37.997 38.460 -0.316 0.000 0.976 66 Y HN 0.376 nan 8.280 nan 0.000 0.505 67 H N -0.487 118.454 119.070 -0.216 0.000 2.524 67 H HA -0.048 4.508 4.556 -0.000 0.000 0.282 67 H C 2.259 177.440 175.328 -0.245 0.000 1.016 67 H CA 1.243 57.119 56.048 -0.287 0.000 1.270 67 H CB -0.030 29.680 29.762 -0.087 0.000 1.394 67 H HN 0.392 nan 8.280 nan 0.000 0.568 68 R N 0.717 121.161 120.500 -0.093 0.000 2.055 68 R HA -0.035 4.304 4.340 -0.000 0.000 0.228 68 R C 2.424 178.641 176.300 -0.139 0.000 1.143 68 R CA 0.774 56.824 56.100 -0.084 0.000 0.945 68 R CB -0.119 30.154 30.300 -0.045 0.000 0.841 68 R HN 0.117 nan 8.270 nan 0.000 0.429 69 I N 0.379 120.836 120.570 -0.189 0.000 2.185 69 I HA -0.347 3.822 4.170 -0.000 0.000 0.246 69 I C 2.211 178.235 176.117 -0.154 0.000 1.088 69 I CA 1.287 62.479 61.300 -0.179 0.000 1.347 69 I CB -0.374 37.508 38.000 -0.196 0.000 1.041 69 I HN 0.087 nan 8.210 nan 0.000 0.415 70 V N 0.288 119.940 119.914 -0.437 0.000 2.380 70 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 70 V C 2.193 178.185 176.094 -0.170 0.000 1.063 70 V CA 1.926 63.971 62.300 -0.425 0.000 1.055 70 V CB -0.607 30.875 31.823 -0.568 0.000 0.657 70 V HN 0.523 nan 8.190 nan 0.000 0.455 71 Q N -0.792 118.940 119.800 -0.114 0.000 2.444 71 Q HA -0.004 4.336 4.340 -0.000 0.000 0.206 71 Q C 0.576 176.575 176.000 -0.002 0.000 0.948 71 Q CA -0.087 55.687 55.803 -0.047 0.000 0.946 71 Q CB 0.026 28.736 28.738 -0.046 0.000 1.027 71 Q HN 0.581 nan 8.270 nan 0.000 0.513 72 D N 0.450 120.874 120.400 0.040 0.000 2.351 72 D HA 0.012 4.652 4.640 -0.000 0.000 0.251 72 D C 0.875 177.242 176.300 0.111 0.000 1.137 72 D CA 0.379 54.400 54.000 0.035 0.000 0.879 72 D CB 1.183 41.940 40.800 -0.072 0.000 1.181 72 D HN 0.311 nan 8.370 nan 0.000 0.448 73 E N 3.730 123.963 120.200 0.055 0.000 2.409 73 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 73 E C 1.783 178.448 176.600 0.109 0.000 1.024 73 E CA 0.890 57.335 56.400 0.075 0.000 0.861 73 E CB -0.349 29.374 29.700 0.038 0.000 0.788 73 E HN 0.537 nan 8.360 nan 0.000 0.521 74 R N -0.726 119.823 120.500 0.080 0.000 2.297 74 R HA 0.168 4.508 4.340 -0.000 0.000 0.197 74 R C 0.747 177.177 176.300 0.216 0.000 0.943 74 R CA 0.812 56.961 56.100 0.081 0.000 1.038 74 R CB -0.118 30.165 30.300 -0.029 0.000 0.957 74 R HN 0.877 nan 8.270 nan 0.000 0.484 75 H N -2.324 116.796 119.070 0.082 0.000 2.966 75 H HA 0.472 5.028 4.556 -0.000 0.000 0.330 75 H C -1.085 174.294 175.328 0.085 0.000 1.292 75 H CA -1.378 54.718 56.048 0.080 0.000 1.127 75 H CB 1.319 31.167 29.762 0.143 0.000 1.863 75 H HN 0.065 nan 8.280 nan 0.000 0.543 76 H N -2.420 116.676 119.070 0.044 0.000 2.990 76 H HA 0.499 5.055 4.556 -0.000 0.000 0.336 76 H C -0.812 174.474 175.328 -0.070 0.000 1.306 76 H CA -0.693 55.321 56.048 -0.056 0.000 1.118 76 H CB 1.164 30.936 29.762 0.016 0.000 1.856 76 H HN 0.771 nan 8.280 nan 0.000 0.538 77 S N 1.011 116.797 115.700 0.143 0.000 3.697 77 S HA -0.114 4.355 4.470 -0.000 0.000 0.388 77 S C -2.497 172.120 174.600 0.028 0.000 0.941 77 S CA 0.348 58.615 58.200 0.111 0.000 1.247 77 S CB -1.802 61.535 63.200 0.230 0.000 0.904 77 S HN 0.830 nan 8.310 nan 0.000 0.518 78 P HA 0.273 nan 4.420 nan 0.000 0.275 78 P C -0.579 176.780 177.300 0.098 0.000 1.227 78 P CA -0.042 63.066 63.100 0.014 0.000 0.781 78 P CB 0.577 32.211 31.700 -0.111 0.000 0.906 79 Q N 2.775 122.675 119.800 0.166 0.000 2.339 79 Q HA 0.420 4.760 4.340 -0.000 0.000 0.268 79 Q C 0.043 176.140 176.000 0.163 0.000 1.027 79 Q CA -0.626 55.256 55.803 0.132 0.000 0.759 79 Q CB 1.608 30.406 28.738 0.101 0.000 1.244 79 Q HN 0.511 nan 8.270 nan 0.000 0.464 80 I N 3.077 123.708 120.570 0.102 0.000 2.556 80 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 80 I C 1.376 177.518 176.117 0.042 0.000 1.114 80 I CA 0.231 61.556 61.300 0.042 0.000 1.418 80 I CB 0.599 38.557 38.000 -0.071 0.000 1.394 80 I HN 0.586 nan 8.210 nan 0.000 0.552 81 I N 3.728 124.322 120.570 0.040 0.000 3.039 81 I HA 0.170 4.340 4.170 -0.000 0.000 0.270 81 I C 0.793 176.917 176.117 0.012 0.000 1.150 81 I CA 0.528 61.844 61.300 0.026 0.000 1.448 81 I CB 0.381 38.392 38.000 0.019 0.000 1.197 81 I HN 0.615 nan 8.210 nan 0.000 0.450 82 E N -0.163 120.040 120.200 0.006 0.000 2.352 82 E HA 0.322 4.672 4.350 -0.000 0.000 0.280 82 E C -1.985 174.613 176.600 -0.002 0.000 0.930 82 E CA -0.503 55.898 56.400 0.003 0.000 0.765 82 E CB 3.022 32.725 29.700 0.005 0.000 1.219 82 E HN 0.102 nan 8.360 nan 0.000 0.434 83 C N 6.344 125.649 119.300 0.009 0.000 2.505 83 C HA 0.784 5.244 4.460 -0.000 0.000 0.342 83 C C -1.186 173.827 174.990 0.038 0.000 1.121 83 C CA -0.321 58.727 59.018 0.050 0.000 1.306 83 C CB -0.078 27.699 27.740 0.062 0.000 1.897 83 C HN 0.769 nan 8.230 nan 0.000 0.446 84 M N 5.390 124.940 119.600 -0.084 0.000 2.578 84 M HA 0.694 5.174 4.480 -0.000 0.000 0.276 84 M C -3.107 172.685 176.300 -0.848 0.000 1.245 84 M CA -1.621 53.479 55.300 -0.333 0.000 0.871 84 M CB 1.627 34.121 32.600 -0.176 0.000 1.722 84 M HN 0.187 nan 8.290 nan 0.000 0.473 85 P HA 0.412 nan 4.420 nan 0.000 0.272 85 P C -1.086 176.007 177.300 -0.345 0.000 1.223 85 P CA -0.298 62.288 63.100 -0.856 0.000 0.784 85 P CB 0.408 31.816 31.700 -0.486 0.000 0.923 86 I N -1.453 119.005 120.570 -0.186 0.000 2.892 86 I HA 0.534 4.704 4.170 -0.000 0.000 0.306 86 I C 0.849 176.941 176.117 -0.040 0.000 1.078 86 I CA -1.246 60.004 61.300 -0.083 0.000 1.032 86 I CB 2.526 40.506 38.000 -0.034 0.000 1.229 86 I HN 0.003 nan 8.210 nan 0.000 0.435 87 R N 2.206 122.689 120.500 -0.029 0.000 2.115 87 R HA 0.092 4.432 4.340 -0.000 0.000 0.226 87 R C 0.184 176.480 176.300 -0.007 0.000 1.100 87 R CA 0.919 57.009 56.100 -0.016 0.000 0.980 87 R CB -0.593 29.696 30.300 -0.018 0.000 0.875 87 R HN 0.824 nan 8.270 nan 0.000 0.445 88 R N -1.012 119.485 120.500 -0.005 0.000 2.709 88 R HA 0.413 4.753 4.340 -0.000 0.000 0.270 88 R C -1.127 175.176 176.300 0.006 0.000 1.038 88 R CA -0.870 55.230 56.100 -0.001 0.000 0.872 88 R CB 1.290 31.581 30.300 -0.013 0.000 1.259 88 R HN -0.224 nan 8.270 nan 0.000 0.473 89 R N 0.608 121.116 120.500 0.015 0.000 2.615 89 R HA 0.208 4.548 4.340 -0.000 0.000 0.270 89 R C -0.035 176.244 176.300 -0.034 0.000 1.081 89 R CA -0.041 56.078 56.100 0.033 0.000 1.154 89 R CB 0.530 30.867 30.300 0.061 0.000 1.063 89 R HN 0.726 nan 8.270 nan 0.000 0.519 90 N N -0.142 118.509 118.700 -0.080 0.000 2.332 90 N HA 0.084 4.824 4.740 -0.000 0.000 0.190 90 N C -0.171 175.063 175.510 -0.460 0.000 1.117 90 N CA 0.168 53.018 53.050 -0.333 0.000 0.883 90 N CB 0.537 38.696 38.487 -0.546 0.000 1.089 90 N HN 0.386 nan 8.380 nan 0.000 0.480 91 F N 1.617 121.633 119.950 0.109 0.000 2.708 91 F HA 0.218 4.745 4.527 -0.000 0.000 0.300 91 F C 1.664 177.533 175.800 0.116 0.000 1.118 91 F CA -0.401 57.729 58.000 0.216 0.000 1.307 91 F CB 0.202 39.371 39.000 0.281 0.000 0.986 91 F HN 0.025 nan 8.300 nan 0.000 0.522 92 E N 0.905 121.164 120.200 0.098 0.000 2.333 92 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 92 E C 1.701 178.267 176.600 -0.057 0.000 1.010 92 E CA 1.819 58.237 56.400 0.030 0.000 0.841 92 E CB -0.708 28.981 29.700 -0.019 0.000 0.757 92 E HN 0.449 nan 8.360 nan 0.000 0.508 93 V N -3.802 115.973 119.914 -0.232 0.000 3.623 93 V HA 0.175 4.295 4.120 -0.000 0.000 0.271 93 V C 0.329 176.182 176.094 -0.402 0.000 1.248 93 V CA -0.327 61.712 62.300 -0.434 0.000 1.156 93 V CB -0.729 30.633 31.823 -0.769 0.000 0.870 93 V HN 0.157 nan 8.190 nan 0.000 0.453 94 W N 1.216 122.566 121.300 0.083 0.000 2.647 94 W HA 0.499 5.159 4.660 -0.000 0.000 0.328 94 W C 1.273 177.830 176.519 0.064 0.000 1.018 94 W CA -0.200 57.189 57.345 0.073 0.000 1.245 94 W CB 1.705 31.220 29.460 0.091 0.000 1.356 94 W HN 0.241 nan 8.180 nan 0.000 0.443 95 S N 2.149 117.995 115.700 0.243 0.000 2.368 95 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 95 S C 0.631 175.314 174.600 0.138 0.000 1.030 95 S CA 1.160 59.453 58.200 0.154 0.000 0.999 95 S CB 0.239 63.501 63.200 0.104 0.000 0.844 95 S HN 0.410 nan 8.310 nan 0.000 0.459 96 M N 0.450 120.137 119.600 0.144 0.000 2.346 96 M HA 0.402 4.882 4.480 -0.000 0.000 0.287 96 M C -1.838 174.479 176.300 0.029 0.000 1.100 96 M CA -0.458 54.884 55.300 0.071 0.000 0.950 96 M CB 2.145 34.759 32.600 0.022 0.000 1.815 96 M HN 0.336 nan 8.290 nan 0.000 0.497 97 Q N 2.647 122.392 119.800 -0.092 0.000 2.377 97 Q HA 0.951 5.291 4.340 -0.000 0.000 0.271 97 Q C -1.782 174.106 176.000 -0.186 0.000 1.077 97 Q CA -0.646 55.010 55.803 -0.245 0.000 0.820 97 Q CB 2.218 30.538 28.738 -0.697 0.000 1.347 97 Q HN 0.940 nan 8.270 nan 0.000 0.444 98 A N 4.193 126.931 122.820 -0.137 0.000 2.386 98 A HA 0.739 5.059 4.320 -0.000 0.000 0.311 98 A C -1.186 176.362 177.584 -0.059 0.000 1.068 98 A CA -0.629 51.366 52.037 -0.070 0.000 0.743 98 A CB 1.149 20.139 19.000 -0.016 0.000 1.258 98 A HN 0.652 nan 8.150 nan 0.000 0.429 99 I N 1.954 122.514 120.570 -0.015 0.000 2.582 99 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 99 I C 0.113 176.273 176.117 0.072 0.000 1.066 99 I CA -0.226 61.075 61.300 0.002 0.000 1.053 99 I CB 2.096 40.080 38.000 -0.026 0.000 1.241 99 I HN 0.795 nan 8.210 nan 0.000 0.421 100 T N 2.557 117.154 114.554 0.071 0.000 2.824 100 T HA 0.709 5.059 4.350 -0.000 0.000 0.280 100 T C -0.428 174.296 174.700 0.040 0.000 0.995 100 T CA -0.698 61.455 62.100 0.088 0.000 1.009 100 T CB 1.855 70.794 68.868 0.119 0.000 0.955 100 T HN 0.231 nan 8.240 nan 0.000 0.452 101 V N 5.379 125.295 119.914 0.003 0.000 2.349 101 V HA 0.536 4.656 4.120 -0.000 0.000 0.284 101 V C 0.048 176.110 176.094 -0.055 0.000 1.014 101 V CA -0.710 61.596 62.300 0.010 0.000 0.826 101 V CB 0.173 32.039 31.823 0.071 0.000 1.009 101 V HN 1.138 nan 8.190 nan 0.000 0.431 102 N N 1.695 120.375 118.700 -0.033 0.000 3.522 102 N HA 0.291 5.031 4.740 -0.000 0.000 0.328 102 N C -0.009 175.484 175.510 -0.027 0.000 1.623 102 N CA -0.756 52.261 53.050 -0.054 0.000 0.812 102 N CB 1.224 39.670 38.487 -0.067 0.000 2.008 102 N HN 0.172 nan 8.380 nan 0.000 0.601 103 D N -0.206 120.175 120.400 -0.030 0.000 2.312 103 D HA 0.137 4.777 4.640 -0.000 0.000 0.211 103 D C 1.382 177.678 176.300 -0.007 0.000 0.964 103 D CA 0.659 54.648 54.000 -0.018 0.000 0.877 103 D CB -0.023 40.763 40.800 -0.023 0.000 0.924 103 D HN 0.390 nan 8.370 nan 0.000 0.515 104 L N -0.337 120.884 121.223 -0.005 0.000 2.592 104 L HA 0.149 4.488 4.340 -0.000 0.000 0.227 104 L C 0.795 177.669 176.870 0.007 0.000 1.127 104 L CA -0.098 54.744 54.840 0.002 0.000 0.884 104 L CB 0.223 42.284 42.059 0.004 0.000 1.065 104 L HN -0.233 nan 8.230 nan 0.000 0.457 105 S N -0.081 115.624 115.700 0.009 0.000 2.579 105 S HA 0.119 4.588 4.470 -0.000 0.000 0.275 105 S C 0.606 175.217 174.600 0.019 0.000 1.345 105 S CA -0.280 57.930 58.200 0.017 0.000 1.031 105 S CB 0.962 64.178 63.200 0.026 0.000 0.892 105 S HN 0.120 nan 8.310 nan 0.000 0.529 106 T N 2.947 117.513 114.554 0.020 0.000 2.856 106 T HA 0.029 4.379 4.350 -0.000 0.000 0.306 106 T C 1.418 176.133 174.700 0.024 0.000 1.062 106 T CA -0.423 61.688 62.100 0.019 0.000 1.083 106 T CB 0.292 69.170 68.868 0.016 0.000 0.984 106 T HN 0.541 nan 8.240 nan 0.000 0.542 107 E N 1.222 121.435 120.200 0.021 0.000 2.219 107 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 107 E C 2.016 178.632 176.600 0.027 0.000 0.998 107 E CA 1.075 57.489 56.400 0.023 0.000 0.818 107 E CB -0.157 29.553 29.700 0.017 0.000 0.741 107 E HN 0.647 nan 8.360 nan 0.000 0.477 108 Q N 0.413 120.227 119.800 0.024 0.000 2.084 108 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 108 Q C 2.164 178.187 176.000 0.038 0.000 0.978 108 Q CA 1.246 57.064 55.803 0.025 0.000 0.844 108 Q CB 0.241 28.990 28.738 0.017 0.000 0.898 108 Q HN 0.159 nan 8.270 nan 0.000 0.426 109 V N 0.911 120.851 119.914 0.044 0.000 2.323 109 V HA -0.222 3.897 4.120 -0.000 0.000 0.244 109 V C 2.133 178.295 176.094 0.113 0.000 1.041 109 V CA 1.701 64.043 62.300 0.071 0.000 1.025 109 V CB -0.393 31.468 31.823 0.062 0.000 0.656 109 V HN 0.295 nan 8.190 nan 0.000 0.451 110 K N -0.043 120.406 120.400 0.081 0.000 2.113 110 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 110 K C 2.150 178.801 176.600 0.084 0.000 1.047 110 K CA 2.005 58.340 56.287 0.079 0.000 0.928 110 K CB -0.464 32.067 32.500 0.051 0.000 0.716 110 K HN 0.478 nan 8.250 nan 0.000 0.446 111 T N 1.836 116.431 114.554 0.068 0.000 2.821 111 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 111 T C 1.744 176.489 174.700 0.076 0.000 1.046 111 T CA 0.718 62.849 62.100 0.052 0.000 1.139 111 T CB -0.052 68.835 68.868 0.030 0.000 0.871 111 T HN 0.130 nan 8.240 nan 0.000 0.454 112 L N 0.972 122.270 121.223 0.125 0.000 2.083 112 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 112 L C 2.521 179.629 176.870 0.397 0.000 1.083 112 L CA 1.176 56.146 54.840 0.217 0.000 0.752 112 L CB -0.458 41.712 42.059 0.184 0.000 0.899 112 L HN 0.203 nan 8.230 nan 0.000 0.433 113 V N -0.393 119.737 119.914 0.361 0.000 2.427 113 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 113 V C 2.313 178.494 176.094 0.146 0.000 1.051 113 V CA 1.122 63.587 62.300 0.276 0.000 1.048 113 V CB -0.275 31.635 31.823 0.144 0.000 0.666 113 V HN 0.308 nan 8.190 nan 0.000 0.456 114 L N 0.351 121.633 121.223 0.098 0.000 2.109 114 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 114 L C 2.383 179.238 176.870 -0.025 0.000 1.086 114 L CA 1.925 56.781 54.840 0.027 0.000 0.760 114 L CB -0.760 41.306 42.059 0.012 0.000 0.910 114 L HN 0.244 nan 8.230 nan 0.000 0.437 115 K N -1.609 118.757 120.400 -0.056 0.000 2.211 115 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 115 K C 0.968 177.320 176.600 -0.413 0.000 1.047 115 K CA 1.678 57.810 56.287 -0.259 0.000 0.935 115 K CB -0.123 32.162 32.500 -0.358 0.000 0.728 115 K HN 0.432 nan 8.250 nan 0.000 0.452 116 Y N -0.207 120.132 120.300 0.065 0.000 2.584 116 Y HA 0.150 4.700 4.550 -0.000 0.000 0.254 116 Y C 0.107 176.003 175.900 -0.006 0.000 1.177 116 Y CA -0.402 57.728 58.100 0.051 0.000 1.216 116 Y CB 1.004 39.538 38.460 0.123 0.000 1.172 116 Y HN 0.056 nan 8.280 nan 0.000 0.529 117 S N -2.715 113.021 115.700 0.060 0.000 2.655 117 S HA 0.398 4.868 4.470 -0.000 0.000 0.266 117 S C 0.832 175.393 174.600 -0.064 0.000 1.149 117 S CA -0.369 57.836 58.200 0.008 0.000 0.818 117 S CB 0.585 63.789 63.200 0.006 0.000 1.130 117 S HN 0.084 nan 8.310 nan 0.000 0.476 118 G N -0.564 108.177 108.800 -0.098 0.000 2.471 118 G HA2 0.338 4.298 3.960 -0.000 0.000 0.219 118 G HA3 0.338 4.298 3.960 -0.000 0.000 0.219 118 G C -0.104 174.424 174.900 -0.620 0.000 1.125 118 G CA 0.738 45.642 45.100 -0.327 0.000 0.775 118 G HN 0.463 nan 8.290 nan 0.000 0.548 119 F N -3.027 116.906 119.950 -0.028 0.000 2.754 119 F HA 0.401 4.928 4.527 -0.000 0.000 0.320 119 F C 1.175 176.958 175.800 -0.028 0.000 1.156 119 F CA -0.784 57.199 58.000 -0.028 0.000 0.950 119 F CB 1.006 39.985 39.000 -0.035 0.000 1.388 119 F HN -0.289 nan 8.300 nan 0.000 0.485 120 T N -0.491 114.197 114.554 0.223 0.000 3.085 120 T HA 0.009 4.359 4.350 -0.000 0.000 0.263 120 T C 0.501 175.238 174.700 0.061 0.000 1.127 120 T CA 1.284 63.448 62.100 0.108 0.000 1.103 120 T CB -0.412 68.507 68.868 0.085 0.000 0.921 120 T HN 0.600 nan 8.240 nan 0.000 0.510 121 T N 0.568 115.153 114.554 0.052 0.000 2.829 121 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 121 T C -0.381 174.287 174.700 -0.052 0.000 0.990 121 T CA -0.964 61.119 62.100 -0.028 0.000 1.028 121 T CB 1.292 70.113 68.868 -0.078 0.000 0.951 121 T HN -0.049 nan 8.240 nan 0.000 0.460 122 L N 3.244 124.394 121.223 -0.122 0.000 2.360 122 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 122 L C 0.338 177.109 176.870 -0.164 0.000 1.121 122 L CA 0.300 55.017 54.840 -0.205 0.000 0.845 122 L CB 0.103 41.975 42.059 -0.313 0.000 1.143 122 L HN 0.718 nan 8.230 nan 0.000 0.452 123 R N 5.893 126.313 120.500 -0.134 0.000 2.576 123 R HA 0.250 4.590 4.340 -0.000 0.000 0.283 123 R C -1.952 174.296 176.300 -0.086 0.000 1.493 123 R CA -1.405 54.642 56.100 -0.089 0.000 1.170 123 R CB 1.147 31.430 30.300 -0.030 0.000 1.189 123 R HN 0.462 nan 8.270 nan 0.000 0.542 124 P HA -0.223 nan 4.420 nan 0.000 0.216 124 P C 1.305 178.584 177.300 -0.035 0.000 1.150 124 P CA 1.433 64.486 63.100 -0.078 0.000 0.843 124 P CB 0.272 31.934 31.700 -0.062 0.000 0.787 125 S N -1.003 114.686 115.700 -0.018 0.000 2.500 125 S HA -0.044 4.425 4.470 -0.000 0.000 0.239 125 S C 1.671 176.274 174.600 0.005 0.000 0.989 125 S CA 1.026 59.227 58.200 0.002 0.000 0.951 125 S CB -0.979 62.226 63.200 0.009 0.000 0.759 125 S HN 0.160 nan 8.310 nan 0.000 0.523 126 A N 0.322 123.142 122.820 -0.000 0.000 2.535 126 A HA 0.645 4.965 4.320 -0.000 0.000 0.273 126 A C 0.388 177.975 177.584 0.005 0.000 1.267 126 A CA -0.570 51.474 52.037 0.011 0.000 0.940 126 A CB -0.091 18.927 19.000 0.031 0.000 1.101 126 A HN 0.541 nan 8.150 nan 0.000 0.521 127 M N 0.925 120.522 119.600 -0.005 0.000 2.535 127 M HA 0.362 4.842 4.480 -0.000 0.000 0.314 127 M C -0.889 175.415 176.300 0.007 0.000 1.153 127 M CA -1.005 54.296 55.300 0.000 0.000 0.924 127 M CB 1.937 34.521 32.600 -0.027 0.000 1.710 127 M HN 0.372 nan 8.290 nan 0.000 0.451 128 D N 1.572 121.984 120.400 0.019 0.000 2.423 128 D HA 0.339 4.979 4.640 -0.000 0.000 0.255 128 D C -2.257 174.052 176.300 0.014 0.000 1.174 128 D CA -1.816 52.195 54.000 0.018 0.000 1.008 128 D CB 0.206 41.020 40.800 0.024 0.000 1.101 128 D HN 0.150 nan 8.370 nan 0.000 0.516 129 P HA -0.163 nan 4.420 nan 0.000 0.216 129 P C 1.168 178.474 177.300 0.011 0.000 1.153 129 P CA 1.550 64.656 63.100 0.010 0.000 0.858 129 P CB 0.103 31.809 31.700 0.010 0.000 0.789 130 E N -0.431 119.780 120.200 0.018 0.000 2.150 130 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 130 E C 1.996 178.600 176.600 0.007 0.000 0.985 130 E CA 0.958 57.370 56.400 0.020 0.000 0.814 130 E CB -0.133 29.589 29.700 0.036 0.000 0.752 130 E HN 0.294 nan 8.360 nan 0.000 0.466 131 Q N -0.416 119.399 119.800 0.025 0.000 2.079 131 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 131 Q C 2.403 178.349 176.000 -0.091 0.000 0.974 131 Q CA 1.530 57.344 55.803 0.018 0.000 0.840 131 Q CB -0.022 28.780 28.738 0.107 0.000 0.898 131 Q HN 0.384 nan 8.270 nan 0.000 0.430 132 C N 0.144 119.423 119.300 -0.034 0.000 2.432 132 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 132 C C 2.572 177.571 174.990 0.016 0.000 1.249 132 C CA 0.523 59.532 59.018 -0.016 0.000 1.725 132 C CB -0.915 26.817 27.740 -0.015 0.000 2.028 132 C HN 0.516 nan 8.230 nan 0.000 0.477 133 L N 1.650 122.876 121.223 0.005 0.000 2.056 133 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 133 L C 2.063 178.932 176.870 -0.000 0.000 1.078 133 L CA 1.956 56.827 54.840 0.051 0.000 0.749 133 L CB -0.844 41.248 42.059 0.056 0.000 0.901 133 L HN 0.280 nan 8.230 nan 0.000 0.433 134 N N -0.816 117.796 118.700 -0.146 0.000 2.171 134 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 134 N C 1.804 177.016 175.510 -0.497 0.000 1.021 134 N CA 1.554 54.431 53.050 -0.289 0.000 0.854 134 N CB -0.539 37.754 38.487 -0.323 0.000 0.994 134 N HN 0.471 nan 8.380 nan 0.000 0.426 135 F N 1.699 121.142 119.950 -0.845 0.000 2.091 135 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 135 F C 1.994 177.709 175.800 -0.142 0.000 1.103 135 F CA 1.337 59.047 58.000 -0.484 0.000 1.228 135 F CB -0.256 38.578 39.000 -0.275 0.000 0.984 135 F HN -0.044 nan 8.300 nan 0.000 0.477 136 L N -0.260 120.944 121.223 -0.032 0.000 2.056 136 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 136 L C 2.481 179.417 176.870 0.110 0.000 1.078 136 L CA 0.999 55.842 54.840 0.004 0.000 0.749 136 L CB -0.689 41.447 42.059 0.129 0.000 0.901 136 L HN 0.243 nan 8.230 nan 0.000 0.433 137 L N -0.478 120.822 121.223 0.128 0.000 2.017 137 L HA -0.244 4.095 4.340 -0.000 0.000 0.208 137 L C 2.258 179.113 176.870 -0.026 0.000 1.073 137 L CA 1.211 56.071 54.840 0.035 0.000 0.745 137 L CB -0.592 41.440 42.059 -0.044 0.000 0.894 137 L HN 0.277 nan 8.230 nan 0.000 0.432 138 D N -0.031 120.323 120.400 -0.076 0.000 2.117 138 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 138 D C 2.127 178.353 176.300 -0.123 0.000 0.987 138 D CA 1.226 55.191 54.000 -0.058 0.000 0.829 138 D CB -0.082 40.735 40.800 0.028 0.000 0.961 138 D HN 0.269 nan 8.370 nan 0.000 0.460 139 I N 0.542 120.937 120.570 -0.292 0.000 2.394 139 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 139 I C 2.054 178.073 176.117 -0.163 0.000 1.136 139 I CA 0.719 61.834 61.300 -0.310 0.000 1.425 139 I CB 0.116 37.759 38.000 -0.594 0.000 1.079 139 I HN -0.096 nan 8.210 nan 0.000 0.425 140 A N -0.380 122.388 122.820 -0.087 0.000 2.067 140 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 140 A C 1.928 179.577 177.584 0.109 0.000 1.158 140 A CA 1.105 53.135 52.037 -0.013 0.000 0.661 140 A CB -0.303 18.809 19.000 0.186 0.000 0.801 140 A HN 0.234 nan 8.150 nan 0.000 0.452 141 K N 0.470 120.903 120.400 0.055 0.000 2.745 141 K HA 0.330 4.649 4.320 -0.000 0.000 0.223 141 K C 0.456 177.072 176.600 0.026 0.000 1.057 141 K CA 0.047 56.367 56.287 0.056 0.000 1.217 141 K CB -1.425 31.092 32.500 0.029 0.000 0.993 141 K HN 0.673 nan 8.250 nan 0.000 0.478 142 I N 0.000 120.577 120.570 0.011 0.000 2.984 142 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 142 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 142 I CB 0.000 38.010 38.000 0.016 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494