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 2hfn_1_D DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY ELSDNF 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 0.000 176.336 176.300 0.060 0.000 1.140 4 M CA 0.000 55.318 55.300 0.029 0.000 0.988 4 M CB 0.000 32.611 32.600 0.018 0.000 1.302 5 S N 1.105 116.862 115.700 0.096 0.000 2.564 5 S HA 0.513 4.982 4.470 -0.001 0.000 0.278 5 S C -0.492 174.251 174.600 0.237 0.000 1.333 5 S CA -0.641 57.661 58.200 0.170 0.000 1.048 5 S CB 0.371 63.730 63.200 0.265 0.000 0.900 5 S HN 0.472 nan 8.310 nan 0.000 0.505 6 L N 5.620 126.946 121.223 0.171 0.000 2.455 6 L HA 0.407 4.746 4.340 -0.001 0.000 0.272 6 L C -1.150 175.847 176.870 0.213 0.000 1.174 6 L CA 0.633 55.572 54.840 0.165 0.000 0.869 6 L CB -0.118 41.986 42.059 0.075 0.000 1.130 6 L HN 0.714 nan 8.230 nan 0.000 0.474 7 Y N 4.152 124.477 120.300 0.041 0.000 2.545 7 Y HA 0.610 5.160 4.550 -0.001 0.000 0.348 7 Y C -0.257 175.678 175.900 0.058 0.000 1.002 7 Y CA -0.819 57.305 58.100 0.041 0.000 1.039 7 Y CB 1.611 40.091 38.460 0.034 0.000 1.271 7 Y HN 0.551 nan 8.280 nan 0.000 0.467 8 R N 3.081 123.656 120.500 0.125 0.000 2.670 8 R HA 0.767 5.106 4.340 -0.001 0.000 0.289 8 R C -2.191 174.190 176.300 0.135 0.000 0.965 8 R CA -0.804 55.378 56.100 0.135 0.000 0.899 8 R CB 1.503 31.865 30.300 0.103 0.000 1.173 8 R HN 0.801 nan 8.270 nan 0.000 0.456 9 L N 5.526 126.818 121.223 0.116 0.000 2.410 9 L HA 0.587 4.927 4.340 -0.001 0.000 0.270 9 L C -1.478 175.437 176.870 0.075 0.000 0.983 9 L CA -0.656 54.221 54.840 0.061 0.000 0.822 9 L CB 1.734 43.786 42.059 -0.010 0.000 1.285 9 L HN 0.652 nan 8.230 nan 0.000 0.409 10 I N 5.070 125.674 120.570 0.057 0.000 2.465 10 I HA 0.444 4.613 4.170 -0.001 0.000 0.291 10 I C -1.174 175.002 176.117 0.098 0.000 1.014 10 I CA -0.687 60.645 61.300 0.052 0.000 1.093 10 I CB 1.700 39.718 38.000 0.031 0.000 1.267 10 I HN 0.576 nan 8.210 nan 0.000 0.431 11 Y N 3.881 124.197 120.300 0.027 0.000 2.615 11 Y HA 0.824 5.374 4.550 -0.001 0.000 0.341 11 Y C -0.755 175.211 175.900 0.109 0.000 1.089 11 Y CA -1.046 57.087 58.100 0.055 0.000 1.049 11 Y CB 1.480 40.001 38.460 0.101 0.000 1.296 11 Y HN 0.541 nan 8.280 nan 0.000 0.470 12 S N 1.089 116.884 115.700 0.159 0.000 2.634 12 S HA 0.945 5.415 4.470 -0.001 0.000 0.296 12 S C -0.825 173.969 174.600 0.323 0.000 1.104 12 S CA -0.094 58.172 58.200 0.110 0.000 0.920 12 S CB 1.586 64.823 63.200 0.062 0.000 1.111 12 S HN 1.577 nan 8.310 nan 0.000 0.493 13 S N 0.332 116.216 115.700 0.308 0.000 2.656 13 S HA 0.593 5.063 4.470 -0.001 0.000 0.273 13 S C -2.025 172.692 174.600 0.195 0.000 1.168 13 S CA -0.981 57.366 58.200 0.246 0.000 0.817 13 S CB 1.311 64.707 63.200 0.327 0.000 1.146 13 S HN 0.636 nan 8.310 nan 0.000 0.475 14 Q N 1.125 120.911 119.800 -0.024 0.000 2.347 14 Q HA 0.480 4.820 4.340 -0.001 0.000 0.262 14 Q C 0.382 176.413 176.000 0.052 0.000 0.980 14 Q CA -0.206 55.523 55.803 -0.122 0.000 0.867 14 Q CB 1.119 29.563 28.738 -0.491 0.000 1.242 14 Q HN 0.982 nan 8.270 nan 0.000 0.453 15 G N 2.692 111.667 108.800 0.291 0.000 2.432 15 G HA2 0.260 4.219 3.960 -0.001 0.000 0.239 15 G HA3 0.260 4.219 3.960 -0.001 0.000 0.239 15 G C 0.547 175.611 174.900 0.274 0.000 1.291 15 G CA -0.506 44.852 45.100 0.431 0.000 0.863 15 G HN 0.720 nan 8.290 nan 0.000 0.560 16 I N 0.892 121.645 120.570 0.304 0.000 2.872 16 I HA 0.131 4.301 4.170 -0.001 0.000 0.291 16 I C -1.498 174.729 176.117 0.185 0.000 1.216 16 I CA -1.447 60.010 61.300 0.262 0.000 1.424 16 I CB 0.551 38.678 38.000 0.212 0.000 1.351 16 I HN 0.236 nan 8.210 nan 0.000 0.592 17 P HA -0.155 nan 4.420 nan 0.000 0.216 17 P C 0.352 177.705 177.300 0.088 0.000 1.154 17 P CA 1.831 64.994 63.100 0.106 0.000 0.865 17 P CB -0.075 31.673 31.700 0.080 0.000 0.789 18 N N -1.338 117.411 118.700 0.082 0.000 2.380 18 N HA 0.128 4.868 4.740 -0.001 0.000 0.255 18 N C -0.523 175.025 175.510 0.064 0.000 1.158 18 N CA -0.517 52.571 53.050 0.063 0.000 0.878 18 N CB -0.152 38.363 38.487 0.048 0.000 1.138 18 N HN -0.015 nan 8.380 nan 0.000 0.509 19 L N 1.803 123.076 121.223 0.084 0.000 2.513 19 L HA 0.005 4.345 4.340 -0.001 0.000 0.272 19 L C 0.150 177.042 176.870 0.037 0.000 1.187 19 L CA 0.772 55.651 54.840 0.065 0.000 0.895 19 L CB 0.301 42.410 42.059 0.083 0.000 1.147 19 L HN 0.186 nan 8.230 nan 0.000 0.483 20 Q N 6.044 125.853 119.800 0.015 0.000 2.204 20 Q HA 0.377 4.717 4.340 -0.001 0.000 0.254 20 Q C -1.650 174.341 176.000 -0.016 0.000 0.981 20 Q CA -1.949 53.858 55.803 0.008 0.000 0.897 20 Q CB 0.573 29.317 28.738 0.010 0.000 1.273 20 Q HN 0.350 nan 8.270 nan 0.000 0.464 21 P HA -0.205 nan 4.420 nan 0.000 0.216 21 P C 1.171 178.460 177.300 -0.019 0.000 1.153 21 P CA 1.436 64.526 63.100 -0.016 0.000 0.858 21 P CB 0.442 32.143 31.700 0.002 0.000 0.789 22 Q N 0.105 119.899 119.800 -0.009 0.000 2.124 22 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 22 Q C 1.672 177.663 176.000 -0.015 0.000 0.977 22 Q CA 1.770 57.568 55.803 -0.009 0.000 0.850 22 Q CB -1.103 27.633 28.738 -0.003 0.000 0.901 22 Q HN 0.222 nan 8.270 nan 0.000 0.429 23 D N -0.582 119.807 120.400 -0.018 0.000 2.117 23 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 23 D C 1.838 178.117 176.300 -0.036 0.000 0.987 23 D CA 0.900 54.886 54.000 -0.022 0.000 0.829 23 D CB -0.074 40.719 40.800 -0.011 0.000 0.961 23 D HN 0.241 nan 8.370 nan 0.000 0.460 24 L N 1.190 122.381 121.223 -0.054 0.000 2.017 24 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 24 L C 2.410 179.263 176.870 -0.029 0.000 1.073 24 L CA 1.459 56.262 54.840 -0.063 0.000 0.745 24 L CB -0.386 41.594 42.059 -0.131 0.000 0.894 24 L HN -0.079 nan 8.230 nan 0.000 0.432 25 K N -0.454 119.932 120.400 -0.022 0.000 2.044 25 K HA -0.243 4.077 4.320 -0.001 0.000 0.210 25 K C 1.760 178.357 176.600 -0.006 0.000 1.049 25 K CA 1.973 58.256 56.287 -0.007 0.000 0.927 25 K CB -0.120 32.378 32.500 -0.005 0.000 0.713 25 K HN 0.306 nan 8.250 nan 0.000 0.443 26 D N 0.597 120.986 120.400 -0.017 0.000 2.117 26 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 26 D C 1.954 178.234 176.300 -0.033 0.000 0.987 26 D CA 1.194 55.180 54.000 -0.023 0.000 0.829 26 D CB -0.198 40.585 40.800 -0.028 0.000 0.961 26 D HN 0.298 nan 8.370 nan 0.000 0.460 27 I N 0.582 121.123 120.570 -0.048 0.000 2.163 27 I HA -0.246 3.924 4.170 -0.001 0.000 0.243 27 I C 2.218 178.322 176.117 -0.023 0.000 1.085 27 I CA 0.660 61.915 61.300 -0.074 0.000 1.347 27 I CB -0.054 37.872 38.000 -0.123 0.000 1.044 27 I HN 0.045 nan 8.210 nan 0.000 0.408 28 L N 0.241 121.478 121.223 0.023 0.000 2.156 28 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 28 L C 2.426 179.352 176.870 0.093 0.000 1.095 28 L CA 1.684 56.584 54.840 0.099 0.000 0.770 28 L CB -1.206 40.908 42.059 0.092 0.000 0.914 28 L HN 0.344 nan 8.230 nan 0.000 0.439 29 E N -0.514 119.710 120.200 0.041 0.000 2.077 29 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 29 E C 2.270 178.874 176.600 0.006 0.000 0.989 29 E CA 1.472 57.889 56.400 0.029 0.000 0.800 29 E CB 0.093 29.799 29.700 0.010 0.000 0.746 29 E HN 0.352 nan 8.360 nan 0.000 0.452 30 S N 0.598 116.285 115.700 -0.021 0.000 2.356 30 S HA -0.151 4.318 4.470 -0.001 0.000 0.223 30 S C 2.185 176.728 174.600 -0.096 0.000 1.032 30 S CA 1.141 59.306 58.200 -0.058 0.000 1.005 30 S CB -0.191 62.963 63.200 -0.077 0.000 0.867 30 S HN 0.152 nan 8.310 nan 0.000 0.449 31 S N 1.269 116.911 115.700 -0.096 0.000 2.359 31 S HA -0.204 4.266 4.470 -0.001 0.000 0.224 31 S C 2.046 176.482 174.600 -0.273 0.000 1.035 31 S CA 1.612 59.667 58.200 -0.242 0.000 1.018 31 S CB -0.442 62.733 63.200 -0.041 0.000 0.876 31 S HN 0.489 nan 8.310 nan 0.000 0.448 32 Q N 1.589 121.403 119.800 0.022 0.000 2.119 32 Q HA 0.009 4.348 4.340 -0.001 0.000 0.201 32 Q C 2.049 178.047 176.000 -0.002 0.000 0.972 32 Q CA 1.480 57.343 55.803 0.100 0.000 0.847 32 Q CB -0.279 28.567 28.738 0.180 0.000 0.903 32 Q HN 0.471 nan 8.270 nan 0.000 0.433 33 R N -0.650 119.831 120.500 -0.032 0.000 2.081 33 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 33 R C 1.232 177.490 176.300 -0.069 0.000 1.131 33 R CA 1.692 57.769 56.100 -0.037 0.000 0.960 33 R CB 0.037 30.314 30.300 -0.038 0.000 0.856 33 R HN 0.354 nan 8.270 nan 0.000 0.436 34 N N -0.141 118.485 118.700 -0.124 0.000 2.436 34 N HA -0.035 4.704 4.740 -0.001 0.000 0.178 34 N C 1.229 176.634 175.510 -0.174 0.000 1.026 34 N CA 0.628 53.595 53.050 -0.139 0.000 0.880 34 N CB -0.401 37.994 38.487 -0.153 0.000 1.061 34 N HN 0.153 nan 8.380 nan 0.000 0.434 35 N N 1.699 120.216 118.700 -0.305 0.000 2.043 35 N HA -0.057 4.682 4.740 -0.001 0.000 0.193 35 N C -1.002 174.424 175.510 -0.140 0.000 1.037 35 N CA 1.250 54.090 53.050 -0.351 0.000 0.851 35 N CB -1.551 36.435 38.487 -0.834 0.000 1.027 35 N HN 0.217 nan 8.380 nan 0.000 0.422 36 P HA -0.087 nan 4.420 nan 0.000 0.215 36 P C 1.113 178.422 177.300 0.016 0.000 1.157 36 P CA 1.860 64.980 63.100 0.033 0.000 0.868 36 P CB -0.118 31.620 31.700 0.064 0.000 0.788 37 A N -0.377 122.438 122.820 -0.008 0.000 1.940 37 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 37 A C 1.918 179.497 177.584 -0.009 0.000 1.176 37 A CA 1.841 53.874 52.037 -0.007 0.000 0.631 37 A CB -1.367 17.622 19.000 -0.018 0.000 0.814 37 A HN 0.156 nan 8.150 nan 0.000 0.446 38 N N -0.667 118.017 118.700 -0.027 0.000 2.398 38 N HA 0.147 4.887 4.740 -0.001 0.000 0.188 38 N C 1.054 176.564 175.510 0.000 0.000 1.122 38 N CA 0.958 53.994 53.050 -0.023 0.000 0.866 38 N CB 0.139 38.595 38.487 -0.051 0.000 0.970 38 N HN 0.641 nan 8.380 nan 0.000 0.462 39 G N 0.700 109.512 108.800 0.020 0.000 2.198 39 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 39 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 39 G C -0.115 174.829 174.900 0.073 0.000 1.025 39 G CA -0.238 44.894 45.100 0.054 0.000 0.769 39 G HN 0.222 nan 8.290 nan 0.000 0.507 40 I N 1.986 122.585 120.570 0.048 0.000 2.342 40 I HA 0.385 4.554 4.170 -0.001 0.000 0.291 40 I C 1.164 177.389 176.117 0.180 0.000 1.010 40 I CA 0.243 61.582 61.300 0.064 0.000 1.308 40 I CB 0.735 38.695 38.000 -0.067 0.000 1.400 40 I HN 0.323 nan 8.210 nan 0.000 0.488 41 T N 2.058 116.767 114.554 0.259 0.000 2.949 41 T HA 0.946 5.295 4.350 -0.001 0.000 0.287 41 T C 0.163 175.085 174.700 0.369 0.000 1.034 41 T CA -0.325 61.995 62.100 0.366 0.000 1.018 41 T CB 2.582 71.650 68.868 0.334 0.000 1.135 41 T HN 0.991 nan 8.240 nan 0.000 0.532 42 G N -0.253 108.690 108.800 0.238 0.000 2.278 42 G HA2 0.411 4.371 3.960 -0.001 0.000 0.265 42 G HA3 0.411 4.371 3.960 -0.001 0.000 0.265 42 G C -2.137 172.458 174.900 -0.509 0.000 1.329 42 G CA -0.289 44.685 45.100 -0.210 0.000 1.017 42 G HN 1.553 nan 8.290 nan 0.000 0.472 43 L N -1.217 119.684 121.223 -0.538 0.000 2.591 43 L HA 0.867 5.207 4.340 -0.001 0.000 0.257 43 L C -1.913 174.788 176.870 -0.281 0.000 0.935 43 L CA -0.723 53.736 54.840 -0.636 0.000 0.873 43 L CB 1.881 43.658 42.059 -0.470 0.000 1.397 43 L HN 1.304 nan 8.230 nan 0.000 0.414 44 L N 4.510 125.610 121.223 -0.205 0.000 2.322 44 L HA 0.778 5.118 4.340 -0.001 0.000 0.281 44 L C -0.939 175.950 176.870 0.032 0.000 1.014 44 L CA -0.027 54.832 54.840 0.033 0.000 0.815 44 L CB 1.432 43.600 42.059 0.183 0.000 1.247 44 L HN 0.892 nan 8.230 nan 0.000 0.421 45 C N 4.904 124.267 119.300 0.105 0.000 2.456 45 C HA 0.619 5.078 4.460 -0.001 0.000 0.325 45 C C -1.209 173.915 174.990 0.224 0.000 1.217 45 C CA -0.577 58.518 59.018 0.127 0.000 1.687 45 C CB 0.745 28.569 27.740 0.139 0.000 2.270 45 C HN 0.778 nan 8.230 nan 0.000 0.499 46 Y N 3.764 124.060 120.300 -0.008 0.000 2.326 46 Y HA 0.548 5.097 4.550 -0.001 0.000 0.329 46 Y C -0.147 175.665 175.900 -0.146 0.000 0.973 46 Y CA -0.124 57.882 58.100 -0.156 0.000 1.162 46 Y CB 1.511 39.852 38.460 -0.198 0.000 1.147 46 Y HN 0.652 nan 8.280 nan 0.000 0.456 47 S N 5.434 120.782 115.700 -0.587 0.000 2.542 47 S HA 0.513 4.983 4.470 -0.001 0.000 0.245 47 S C -0.563 173.608 174.600 -0.716 0.000 1.325 47 S CA -0.448 57.457 58.200 -0.492 0.000 1.176 47 S CB -0.511 62.535 63.200 -0.257 0.000 1.045 47 S HN 0.927 nan 8.310 nan 0.000 0.481 48 K N 4.393 124.226 120.400 -0.946 0.000 2.511 48 K HA 0.126 4.445 4.320 -0.001 0.000 0.277 48 K C -1.578 174.771 176.600 -0.419 0.000 1.025 48 K CA 0.013 55.793 56.287 -0.846 0.000 1.112 48 K CB -0.956 31.280 32.500 -0.440 0.000 0.859 48 K HN 0.679 nan 8.250 nan 0.000 0.485 49 P HA 0.256 nan 4.420 nan 0.000 0.268 49 P C -0.157 176.956 177.300 -0.312 0.000 1.329 49 P CA 0.361 63.298 63.100 -0.270 0.000 0.899 49 P CB 0.417 32.076 31.700 -0.069 0.000 1.378 50 A N 0.197 122.779 122.820 -0.396 0.000 2.304 50 A HA 0.613 4.932 4.320 -0.001 0.000 0.301 50 A C -0.665 176.743 177.584 -0.293 0.000 1.132 50 A CA -0.308 51.593 52.037 -0.227 0.000 0.819 50 A CB 0.225 19.144 19.000 -0.136 0.000 1.094 50 A HN -0.005 nan 8.150 nan 0.000 0.492 51 F N 0.363 120.384 119.950 0.118 0.000 2.458 51 F HA 0.610 5.136 4.527 -0.001 0.000 0.330 51 F C -0.096 175.689 175.800 -0.024 0.000 1.082 51 F CA -0.629 57.449 58.000 0.131 0.000 0.995 51 F CB 1.977 41.095 39.000 0.197 0.000 1.170 51 F HN 0.403 nan 8.300 nan 0.000 0.478 52 L N 3.260 124.561 121.223 0.130 0.000 2.406 52 L HA 0.500 4.839 4.340 -0.001 0.000 0.272 52 L C -1.096 175.703 176.870 -0.119 0.000 0.980 52 L CA -0.209 54.599 54.840 -0.053 0.000 0.831 52 L CB 1.633 43.687 42.059 -0.009 0.000 1.253 52 L HN 0.719 nan 8.230 nan 0.000 0.406 53 Q N 3.073 122.645 119.800 -0.380 0.000 2.423 53 Q HA 0.742 5.081 4.340 -0.001 0.000 0.278 53 Q C -2.095 173.803 176.000 -0.170 0.000 1.097 53 Q CA -0.782 54.873 55.803 -0.248 0.000 0.809 53 Q CB 2.879 31.479 28.738 -0.231 0.000 1.391 53 Q HN 0.600 nan 8.270 nan 0.000 0.428 54 V N 5.099 124.953 119.914 -0.100 0.000 2.487 54 V HA 0.559 4.679 4.120 -0.001 0.000 0.298 54 V C -1.418 174.681 176.094 0.008 0.000 1.028 54 V CA -0.560 61.685 62.300 -0.092 0.000 0.860 54 V CB 1.490 33.156 31.823 -0.262 0.000 0.991 54 V HN 0.777 nan 8.190 nan 0.000 0.427 55 L N 6.458 127.739 121.223 0.096 0.000 2.322 55 L HA 0.709 5.048 4.340 -0.001 0.000 0.281 55 L C -0.324 176.629 176.870 0.137 0.000 1.014 55 L CA -0.438 54.486 54.840 0.139 0.000 0.815 55 L CB 1.911 44.059 42.059 0.149 0.000 1.247 55 L HN 0.621 nan 8.230 nan 0.000 0.421 56 E N 1.647 121.945 120.200 0.164 0.000 2.293 56 E HA 0.816 5.165 4.350 -0.001 0.000 0.270 56 E C -0.353 176.346 176.600 0.167 0.000 0.879 56 E CA -0.741 55.771 56.400 0.186 0.000 0.756 56 E CB 2.912 32.758 29.700 0.243 0.000 1.208 56 E HN 0.757 nan 8.360 nan 0.000 0.428 57 G N 1.220 110.115 108.800 0.159 0.000 2.344 57 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.282 57 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.282 57 G C -1.311 173.666 174.900 0.129 0.000 1.281 57 G CA -0.891 44.286 45.100 0.128 0.000 0.877 57 G HN 0.431 nan 8.290 nan 0.000 0.494 58 E N -0.273 119.980 120.200 0.089 0.000 2.392 58 E HA 0.140 4.490 4.350 -0.001 0.000 0.264 58 E C 1.560 178.180 176.600 0.035 0.000 1.024 58 E CA 0.202 56.646 56.400 0.073 0.000 0.903 58 E CB 1.245 30.970 29.700 0.042 0.000 0.963 58 E HN 0.659 nan 8.360 nan 0.000 0.432 59 C N 4.373 123.663 119.300 -0.016 0.000 2.398 59 C HA -0.153 4.306 4.460 -0.001 0.000 0.276 59 C C 2.350 177.235 174.990 -0.175 0.000 1.222 59 C CA 1.681 60.542 59.018 -0.261 0.000 1.746 59 C CB -0.848 26.557 27.740 -0.559 0.000 2.039 59 C HN 0.974 nan 8.230 nan 0.000 0.470 60 E N -0.781 119.359 120.200 -0.099 0.000 2.077 60 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 60 E C 2.252 178.835 176.600 -0.028 0.000 0.989 60 E CA 1.260 57.622 56.400 -0.063 0.000 0.800 60 E CB -0.173 29.500 29.700 -0.044 0.000 0.746 60 E HN 0.624 nan 8.360 nan 0.000 0.452 61 Q N 0.149 119.940 119.800 -0.015 0.000 2.079 61 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 61 Q C 2.401 178.409 176.000 0.013 0.000 0.974 61 Q CA 0.975 56.778 55.803 -0.001 0.000 0.840 61 Q CB -0.368 28.373 28.738 0.004 0.000 0.898 61 Q HN 0.250 nan 8.270 nan 0.000 0.430 62 V N 1.629 121.557 119.914 0.023 0.000 2.287 62 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 62 V C 1.800 177.940 176.094 0.076 0.000 1.053 62 V CA 2.042 64.372 62.300 0.051 0.000 1.027 62 V CB -0.686 31.181 31.823 0.072 0.000 0.646 62 V HN 0.397 nan 8.190 nan 0.000 0.447 63 N N -0.412 118.326 118.700 0.064 0.000 2.142 63 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 63 N C 2.022 177.689 175.510 0.262 0.000 1.023 63 N CA 1.172 54.336 53.050 0.190 0.000 0.852 63 N CB -0.147 38.411 38.487 0.118 0.000 0.998 63 N HN 0.439 nan 8.380 nan 0.000 0.424 64 E N 0.638 120.904 120.200 0.109 0.000 2.051 64 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 64 E C 1.510 178.139 176.600 0.049 0.000 0.991 64 E CA 1.343 57.784 56.400 0.069 0.000 0.799 64 E CB -0.242 29.465 29.700 0.010 0.000 0.748 64 E HN 0.280 nan 8.360 nan 0.000 0.449 65 T N 0.421 114.989 114.554 0.023 0.000 2.674 65 T HA -0.190 4.160 4.350 -0.001 0.000 0.265 65 T C 1.699 176.378 174.700 -0.035 0.000 1.039 65 T CA 1.619 63.704 62.100 -0.025 0.000 1.150 65 T CB -0.716 68.126 68.868 -0.044 0.000 0.864 65 T HN 0.349 nan 8.240 nan 0.000 0.427 66 Y N 1.209 121.439 120.300 -0.117 0.000 2.128 66 Y HA -0.270 4.280 4.550 -0.001 0.000 0.284 66 Y C 2.432 178.144 175.900 -0.313 0.000 1.154 66 Y CA 1.818 59.765 58.100 -0.254 0.000 1.149 66 Y CB -0.319 37.950 38.460 -0.319 0.000 0.976 66 Y HN 0.391 nan 8.280 nan 0.000 0.505 67 H N -0.977 117.979 119.070 -0.191 0.000 2.462 67 H HA -0.036 4.520 4.556 -0.001 0.000 0.292 67 H C 2.302 177.484 175.328 -0.243 0.000 1.049 67 H CA 1.386 57.283 56.048 -0.251 0.000 1.334 67 H CB -0.061 29.650 29.762 -0.084 0.000 1.404 67 H HN 0.247 nan 8.280 nan 0.000 0.544 68 R N 0.627 121.065 120.500 -0.104 0.000 2.062 68 R HA -0.064 4.275 4.340 -0.001 0.000 0.229 68 R C 1.878 178.073 176.300 -0.175 0.000 1.128 68 R CA 1.184 57.216 56.100 -0.113 0.000 0.960 68 R CB -0.184 30.063 30.300 -0.088 0.000 0.855 68 R HN 0.262 nan 8.270 nan 0.000 0.432 69 I N 1.052 121.470 120.570 -0.253 0.000 2.208 69 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 69 I C 2.286 178.277 176.117 -0.210 0.000 1.097 69 I CA 1.504 62.648 61.300 -0.261 0.000 1.363 69 I CB -0.330 37.477 38.000 -0.322 0.000 1.051 69 I HN 0.186 nan 8.210 nan 0.000 0.413 70 V N -1.562 118.082 119.914 -0.450 0.000 2.594 70 V HA -0.245 3.875 4.120 -0.001 0.000 0.253 70 V C 1.951 177.952 176.094 -0.155 0.000 1.069 70 V CA 1.423 63.493 62.300 -0.384 0.000 1.082 70 V CB -1.028 30.462 31.823 -0.555 0.000 0.680 70 V HN 0.486 nan 8.190 nan 0.000 0.469 71 Q N 0.534 120.263 119.800 -0.118 0.000 2.472 71 Q HA 0.026 4.365 4.340 -0.001 0.000 0.208 71 Q C 0.702 176.691 176.000 -0.019 0.000 0.958 71 Q CA 0.363 56.132 55.803 -0.057 0.000 0.932 71 Q CB -0.106 28.598 28.738 -0.057 0.000 1.007 71 Q HN 0.691 nan 8.270 nan 0.000 0.508 72 D N 1.306 121.708 120.400 0.004 0.000 2.383 72 D HA -0.038 4.602 4.640 -0.001 0.000 0.252 72 D C 0.163 176.515 176.300 0.087 0.000 1.166 72 D CA 0.257 54.257 54.000 0.001 0.000 0.879 72 D CB 0.893 41.623 40.800 -0.117 0.000 1.164 72 D HN 0.163 nan 8.370 nan 0.000 0.462 73 E N 2.459 122.686 120.200 0.046 0.000 2.516 73 E HA -0.069 4.280 4.350 -0.001 0.000 0.199 73 E C 1.192 177.856 176.600 0.107 0.000 1.069 73 E CA 0.274 56.717 56.400 0.073 0.000 0.876 73 E CB 0.372 30.094 29.700 0.037 0.000 0.843 73 E HN 0.337 nan 8.360 nan 0.000 0.530 74 R N 0.275 120.827 120.500 0.086 0.000 2.310 74 R HA 0.067 4.406 4.340 -0.001 0.000 0.202 74 R C 0.543 176.987 176.300 0.239 0.000 0.933 74 R CA 0.339 56.499 56.100 0.099 0.000 1.054 74 R CB 0.019 30.317 30.300 -0.004 0.000 0.985 74 R HN 0.407 nan 8.270 nan 0.000 0.489 75 H N -2.239 116.891 119.070 0.099 0.000 2.990 75 H HA 0.437 4.992 4.556 -0.001 0.000 0.343 75 H C -1.087 174.326 175.328 0.143 0.000 1.270 75 H CA -1.348 54.783 56.048 0.138 0.000 1.118 75 H CB 1.311 31.154 29.762 0.136 0.000 1.861 75 H HN 0.086 nan 8.280 nan 0.000 0.544 76 H N -1.954 117.143 119.070 0.044 0.000 2.966 76 H HA 0.524 5.079 4.556 -0.001 0.000 0.330 76 H C -0.648 174.631 175.328 -0.080 0.000 1.292 76 H CA -0.689 55.318 56.048 -0.067 0.000 1.127 76 H CB 1.292 31.061 29.762 0.013 0.000 1.863 76 H HN 0.751 nan 8.280 nan 0.000 0.543 77 S N 0.837 116.593 115.700 0.095 0.000 3.628 77 S HA -0.123 4.346 4.470 -0.001 0.000 0.373 77 S C -2.427 172.164 174.600 -0.016 0.000 0.968 77 S CA 0.416 58.657 58.200 0.069 0.000 1.215 77 S CB -1.967 61.336 63.200 0.173 0.000 0.912 77 S HN 0.833 nan 8.310 nan 0.000 0.495 78 P HA 0.225 nan 4.420 nan 0.000 0.271 78 P C -0.565 176.795 177.300 0.100 0.000 1.216 78 P CA 0.094 63.192 63.100 -0.004 0.000 0.776 78 P CB 0.555 32.168 31.700 -0.145 0.000 0.881 79 Q N 2.699 122.608 119.800 0.182 0.000 2.320 79 Q HA 0.410 4.749 4.340 -0.001 0.000 0.268 79 Q C -0.037 176.065 176.000 0.169 0.000 1.023 79 Q CA -0.679 55.208 55.803 0.140 0.000 0.744 79 Q CB 1.641 30.443 28.738 0.107 0.000 1.246 79 Q HN 0.508 nan 8.270 nan 0.000 0.462 80 I N 3.381 124.011 120.570 0.100 0.000 2.517 80 I HA -0.018 4.151 4.170 -0.001 0.000 0.285 80 I C 1.454 177.597 176.117 0.043 0.000 1.106 80 I CA 0.312 61.628 61.300 0.028 0.000 1.402 80 I CB 0.436 38.387 38.000 -0.082 0.000 1.399 80 I HN 0.601 nan 8.210 nan 0.000 0.535 81 I N 4.327 124.929 120.570 0.053 0.000 2.585 81 I HA 0.085 4.255 4.170 -0.001 0.000 0.254 81 I C 0.912 177.044 176.117 0.026 0.000 1.129 81 I CA 0.738 62.062 61.300 0.040 0.000 1.455 81 I CB 0.214 38.238 38.000 0.040 0.000 1.111 81 I HN 0.638 nan 8.210 nan 0.000 0.433 82 E N -0.442 119.770 120.200 0.019 0.000 2.363 82 E HA 0.319 4.669 4.350 -0.001 0.000 0.281 82 E C -1.960 174.646 176.600 0.011 0.000 0.953 82 E CA -0.650 55.760 56.400 0.016 0.000 0.778 82 E CB 2.624 32.337 29.700 0.021 0.000 1.220 82 E HN 0.075 nan 8.360 nan 0.000 0.431 83 C N 6.242 125.556 119.300 0.022 0.000 2.607 83 C HA 0.852 5.312 4.460 -0.001 0.000 0.350 83 C C -1.284 173.748 174.990 0.071 0.000 1.101 83 C CA -0.289 58.769 59.018 0.067 0.000 1.282 83 C CB 0.065 27.843 27.740 0.064 0.000 1.825 83 C HN 0.783 nan 8.230 nan 0.000 0.460 84 M N 5.351 124.928 119.600 -0.039 0.000 2.643 84 M HA 0.637 5.117 4.480 -0.001 0.000 0.276 84 M C -3.134 172.623 176.300 -0.905 0.000 1.200 84 M CA -1.421 53.685 55.300 -0.323 0.000 0.863 84 M CB 1.563 34.061 32.600 -0.169 0.000 1.711 84 M HN 0.221 nan 8.290 nan 0.000 0.492 85 P HA 0.369 nan 4.420 nan 0.000 0.269 85 P C -1.071 176.003 177.300 -0.377 0.000 1.209 85 P CA -0.131 62.430 63.100 -0.899 0.000 0.776 85 P CB 0.295 31.711 31.700 -0.473 0.000 0.876 86 I N -1.283 119.154 120.570 -0.221 0.000 2.892 86 I HA 0.552 4.722 4.170 -0.001 0.000 0.306 86 I C 0.820 176.897 176.117 -0.067 0.000 1.078 86 I CA -1.262 59.975 61.300 -0.105 0.000 1.032 86 I CB 2.448 40.419 38.000 -0.048 0.000 1.229 86 I HN -0.048 nan 8.210 nan 0.000 0.435 87 R N 2.075 122.542 120.500 -0.055 0.000 2.119 87 R HA 0.132 4.471 4.340 -0.001 0.000 0.222 87 R C 0.320 176.584 176.300 -0.060 0.000 1.088 87 R CA 0.941 57.011 56.100 -0.050 0.000 0.984 87 R CB -0.673 29.599 30.300 -0.047 0.000 0.884 87 R HN 0.851 nan 8.270 nan 0.000 0.447 88 R N -1.211 119.248 120.500 -0.068 0.000 2.712 88 R HA 0.424 4.763 4.340 -0.001 0.000 0.272 88 R C -1.094 175.155 176.300 -0.084 0.000 1.032 88 R CA -0.863 55.168 56.100 -0.114 0.000 0.874 88 R CB 1.342 31.535 30.300 -0.178 0.000 1.256 88 R HN -0.224 nan 8.270 nan 0.000 0.468 89 R N 0.583 121.008 120.500 -0.124 0.000 2.641 89 R HA 0.225 4.565 4.340 -0.001 0.000 0.269 89 R C 0.107 176.478 176.300 0.118 0.000 1.074 89 R CA -0.361 55.774 56.100 0.058 0.000 1.133 89 R CB 0.432 30.848 30.300 0.194 0.000 1.029 89 R HN 0.631 nan 8.270 nan 0.000 0.488 90 N N 0.763 119.585 118.700 0.204 0.000 2.227 90 N HA 0.068 4.808 4.740 -0.001 0.000 0.196 90 N C -0.719 174.661 175.510 -0.217 0.000 1.142 90 N CA 0.421 53.483 53.050 0.020 0.000 0.887 90 N CB 0.601 38.971 38.487 -0.196 0.000 1.022 90 N HN 0.285 nan 8.380 nan 0.000 0.500 91 F N 1.148 121.247 119.950 0.248 0.000 2.444 91 F HA 0.327 4.854 4.527 -0.001 0.000 0.342 91 F C 1.509 177.353 175.800 0.074 0.000 1.121 91 F CA -0.748 57.311 58.000 0.098 0.000 0.997 91 F CB 1.780 40.826 39.000 0.077 0.000 1.130 91 F HN -0.190 nan 8.300 nan 0.000 0.454 92 E N 1.263 121.372 120.200 -0.152 0.000 2.285 92 E HA 0.028 4.377 4.350 -0.001 0.000 0.194 92 E C 0.081 176.658 176.600 -0.038 0.000 0.997 92 E CA 0.596 56.740 56.400 -0.428 0.000 0.845 92 E CB 0.438 29.719 29.700 -0.698 0.000 0.782 92 E HN 0.415 nan 8.360 nan 0.000 0.491 93 V N -3.877 116.069 119.914 0.053 0.000 3.181 93 V HA 0.349 4.469 4.120 -0.001 0.000 0.308 93 V C -1.296 174.899 176.094 0.168 0.000 1.214 93 V CA -1.390 60.970 62.300 0.100 0.000 1.053 93 V CB 1.527 33.364 31.823 0.023 0.000 1.069 93 V HN 0.210 nan 8.190 nan 0.000 0.441 94 W N 2.162 123.486 121.300 0.040 0.000 2.345 94 W HA 0.508 5.168 4.660 -0.001 0.000 0.308 94 W C 0.292 176.815 176.519 0.006 0.000 1.273 94 W CA 0.199 57.553 57.345 0.015 0.000 1.243 94 W CB 1.604 31.070 29.460 0.010 0.000 1.260 94 W HN 0.915 nan 8.180 nan 0.000 0.509 95 S N 6.817 121.868 115.700 -1.080 0.000 2.465 95 S HA -0.030 4.439 4.470 -0.001 0.000 0.280 95 S C 1.191 175.262 174.600 -0.881 0.000 1.232 95 S CA -0.327 57.396 58.200 -0.794 0.000 1.066 95 S CB 0.677 63.489 63.200 -0.648 0.000 0.929 95 S HN 0.749 nan 8.310 nan 0.000 0.494 96 M N 4.340 123.730 119.600 -0.351 0.000 2.117 96 M HA -0.073 4.406 4.480 -0.001 0.000 0.262 96 M C 1.049 177.293 176.300 -0.094 0.000 1.065 96 M CA 1.401 56.641 55.300 -0.099 0.000 1.114 96 M CB -0.091 32.510 32.600 0.000 0.000 1.361 96 M HN 0.742 nan 8.290 nan 0.000 0.408 97 Q N 0.975 120.686 119.800 -0.149 0.000 2.279 97 Q HA 0.397 4.736 4.340 -0.001 0.000 0.256 97 Q C -0.504 175.387 176.000 -0.182 0.000 0.937 97 Q CA -0.210 55.521 55.803 -0.120 0.000 0.933 97 Q CB 1.127 29.798 28.738 -0.112 0.000 1.189 97 Q HN 0.484 nan 8.270 nan 0.000 0.417 98 A N 4.727 127.483 122.820 -0.106 0.000 2.422 98 A HA -0.145 4.174 4.320 -0.001 0.000 0.299 98 A C -0.227 177.271 177.584 -0.144 0.000 0.872 98 A CA 0.397 52.391 52.037 -0.073 0.000 1.207 98 A CB -0.413 18.592 19.000 0.008 0.000 0.708 98 A HN 0.556 nan 8.150 nan 0.000 0.356 99 I N 4.103 124.577 120.570 -0.161 0.000 2.315 99 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 99 I C 1.053 177.131 176.117 -0.065 0.000 1.006 99 I CA -0.041 61.114 61.300 -0.241 0.000 1.265 99 I CB 0.567 38.379 38.000 -0.314 0.000 1.387 99 I HN 0.736 nan 8.210 nan 0.000 0.475 100 T N 3.816 118.343 114.554 -0.045 0.000 2.837 100 T HA 0.693 5.042 4.350 -0.001 0.000 0.285 100 T C -0.240 174.482 174.700 0.036 0.000 0.984 100 T CA -0.665 61.462 62.100 0.044 0.000 1.049 100 T CB 1.632 70.548 68.868 0.080 0.000 0.947 100 T HN 0.226 nan 8.240 nan 0.000 0.472 101 V N 4.916 124.849 119.914 0.031 0.000 2.409 101 V HA 0.590 4.710 4.120 -0.001 0.000 0.290 101 V C -0.581 175.504 176.094 -0.015 0.000 1.017 101 V CA -0.804 61.529 62.300 0.056 0.000 0.841 101 V CB 0.586 32.487 31.823 0.130 0.000 1.003 101 V HN 1.164 nan 8.190 nan 0.000 0.426 102 N N 1.734 120.436 118.700 0.003 0.000 3.439 102 N HA 0.296 5.035 4.740 -0.001 0.000 0.313 102 N C 0.200 175.708 175.510 -0.003 0.000 1.598 102 N CA -0.758 52.273 53.050 -0.030 0.000 0.830 102 N CB 0.710 39.166 38.487 -0.052 0.000 1.849 102 N HN 0.164 nan 8.380 nan 0.000 0.598 103 D N -1.117 119.274 120.400 -0.015 0.000 2.371 103 D HA 0.138 4.777 4.640 -0.001 0.000 0.221 103 D C 0.687 176.993 176.300 0.011 0.000 0.986 103 D CA 0.737 54.736 54.000 -0.002 0.000 0.899 103 D CB -0.014 40.777 40.800 -0.014 0.000 0.902 103 D HN 0.484 nan 8.370 nan 0.000 0.530 104 L N -0.408 120.824 121.223 0.015 0.000 2.607 104 L HA 0.207 4.547 4.340 -0.001 0.000 0.228 104 L C 0.739 177.633 176.870 0.039 0.000 1.123 104 L CA -0.223 54.632 54.840 0.024 0.000 0.890 104 L CB 0.259 42.331 42.059 0.022 0.000 1.103 104 L HN -0.157 nan 8.230 nan 0.000 0.468 105 S N -0.297 115.432 115.700 0.049 0.000 2.589 105 S HA 0.061 4.530 4.470 -0.001 0.000 0.265 105 S C 0.599 175.237 174.600 0.063 0.000 1.342 105 S CA -0.204 58.040 58.200 0.073 0.000 1.005 105 S CB 0.945 64.203 63.200 0.096 0.000 0.909 105 S HN 0.107 nan 8.310 nan 0.000 0.555 106 T N 1.526 116.122 114.554 0.070 0.000 2.900 106 T HA 0.042 4.391 4.350 -0.001 0.000 0.307 106 T C 1.308 176.035 174.700 0.044 0.000 1.065 106 T CA -0.162 61.965 62.100 0.045 0.000 1.105 106 T CB 0.341 69.229 68.868 0.032 0.000 0.979 106 T HN 0.581 nan 8.240 nan 0.000 0.544 107 E N 1.237 121.454 120.200 0.029 0.000 2.118 107 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 107 E C 2.137 178.757 176.600 0.033 0.000 0.992 107 E CA 1.265 57.682 56.400 0.029 0.000 0.804 107 E CB -0.128 29.582 29.700 0.017 0.000 0.741 107 E HN 0.675 nan 8.360 nan 0.000 0.458 108 Q N 0.059 119.873 119.800 0.022 0.000 2.061 108 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 108 Q C 2.041 178.074 176.000 0.055 0.000 0.984 108 Q CA 1.788 57.603 55.803 0.020 0.000 0.846 108 Q CB 0.020 28.750 28.738 -0.013 0.000 0.902 108 Q HN 0.207 nan 8.270 nan 0.000 0.421 109 V N 1.242 121.202 119.914 0.076 0.000 2.358 109 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 109 V C 2.218 178.414 176.094 0.169 0.000 1.047 109 V CA 2.076 64.460 62.300 0.142 0.000 1.035 109 V CB -0.466 31.462 31.823 0.175 0.000 0.658 109 V HN 0.346 nan 8.190 nan 0.000 0.452 110 K N -0.271 120.201 120.400 0.120 0.000 2.097 110 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 110 K C 2.168 178.829 176.600 0.102 0.000 1.049 110 K CA 1.875 58.226 56.287 0.107 0.000 0.933 110 K CB -0.416 32.128 32.500 0.073 0.000 0.717 110 K HN 0.467 nan 8.250 nan 0.000 0.442 111 T N 2.090 116.693 114.554 0.082 0.000 2.821 111 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 111 T C 1.657 176.409 174.700 0.087 0.000 1.046 111 T CA 0.601 62.736 62.100 0.059 0.000 1.139 111 T CB -0.064 68.823 68.868 0.032 0.000 0.871 111 T HN 0.160 nan 8.240 nan 0.000 0.454 112 L N 1.362 122.674 121.223 0.148 0.000 2.017 112 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 112 L C 2.456 179.576 176.870 0.417 0.000 1.073 112 L CA 1.574 56.568 54.840 0.257 0.000 0.745 112 L CB -0.556 41.658 42.059 0.258 0.000 0.894 112 L HN 0.157 nan 8.230 nan 0.000 0.432 113 V N 0.110 120.254 119.914 0.383 0.000 2.287 113 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 113 V C 2.513 178.679 176.094 0.120 0.000 1.053 113 V CA 1.796 64.225 62.300 0.216 0.000 1.027 113 V CB -0.568 31.312 31.823 0.095 0.000 0.646 113 V HN 0.401 nan 8.190 nan 0.000 0.447 114 L N 0.278 121.553 121.223 0.086 0.000 2.083 114 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 114 L C 2.443 179.295 176.870 -0.030 0.000 1.083 114 L CA 2.107 56.958 54.840 0.018 0.000 0.752 114 L CB -0.774 41.289 42.059 0.006 0.000 0.899 114 L HN 0.282 nan 8.230 nan 0.000 0.433 115 K N -1.634 118.735 120.400 -0.052 0.000 2.160 115 K HA -0.229 4.090 4.320 -0.001 0.000 0.206 115 K C 1.259 177.621 176.600 -0.397 0.000 1.047 115 K CA 1.998 58.129 56.287 -0.261 0.000 0.930 115 K CB -0.186 32.083 32.500 -0.386 0.000 0.720 115 K HN 0.466 nan 8.250 nan 0.000 0.450 116 Y N -0.533 119.801 120.300 0.055 0.000 2.481 116 Y HA 0.154 4.704 4.550 -0.001 0.000 0.247 116 Y C 0.339 176.233 175.900 -0.010 0.000 1.151 116 Y CA -0.350 57.775 58.100 0.041 0.000 1.238 116 Y CB 1.053 39.574 38.460 0.101 0.000 1.179 116 Y HN 0.052 nan 8.280 nan 0.000 0.524 117 S N -2.347 113.395 115.700 0.070 0.000 2.688 117 S HA 0.499 4.969 4.470 -0.001 0.000 0.275 117 S C 0.878 175.455 174.600 -0.038 0.000 1.175 117 S CA -0.336 57.877 58.200 0.023 0.000 0.818 117 S CB 0.879 64.087 63.200 0.014 0.000 1.157 117 S HN 0.063 nan 8.310 nan 0.000 0.482 118 G N -0.755 108.014 108.800 -0.051 0.000 2.650 118 G HA2 0.383 4.342 3.960 -0.001 0.000 0.214 118 G HA3 0.383 4.342 3.960 -0.001 0.000 0.214 118 G C -0.212 174.349 174.900 -0.564 0.000 1.136 118 G CA 0.465 45.399 45.100 -0.277 0.000 0.789 118 G HN 0.439 nan 8.290 nan 0.000 0.536 119 F N -2.980 116.955 119.950 -0.026 0.000 2.869 119 F HA 0.425 4.952 4.527 -0.001 0.000 0.325 119 F C 1.104 176.889 175.800 -0.025 0.000 1.184 119 F CA -0.784 57.201 58.000 -0.025 0.000 0.951 119 F CB 1.239 40.221 39.000 -0.030 0.000 1.421 119 F HN -0.291 nan 8.300 nan 0.000 0.501 120 T N -0.720 113.970 114.554 0.226 0.000 3.081 120 T HA 0.033 4.383 4.350 -0.001 0.000 0.250 120 T C 0.350 175.095 174.700 0.075 0.000 1.100 120 T CA 0.780 62.950 62.100 0.116 0.000 1.038 120 T CB -0.314 68.615 68.868 0.103 0.000 0.962 120 T HN 0.568 nan 8.240 nan 0.000 0.516 121 T N 1.319 115.915 114.554 0.069 0.000 2.799 121 T HA 0.528 4.878 4.350 -0.001 0.000 0.286 121 T C -0.289 174.384 174.700 -0.045 0.000 0.973 121 T CA -0.898 61.195 62.100 -0.011 0.000 1.035 121 T CB 0.864 69.695 68.868 -0.061 0.000 0.932 121 T HN 0.030 nan 8.240 nan 0.000 0.469 122 L N 4.640 125.799 121.223 -0.107 0.000 2.433 122 L HA 0.451 4.790 4.340 -0.001 0.000 0.275 122 L C 0.018 176.794 176.870 -0.157 0.000 1.128 122 L CA 0.461 55.183 54.840 -0.197 0.000 0.875 122 L CB -0.175 41.727 42.059 -0.262 0.000 1.171 122 L HN 0.741 nan 8.230 nan 0.000 0.463 123 R N 5.863 126.286 120.500 -0.129 0.000 2.487 123 R HA 0.323 4.662 4.340 -0.001 0.000 0.288 123 R C -1.886 174.369 176.300 -0.075 0.000 1.394 123 R CA -1.281 54.767 56.100 -0.086 0.000 1.155 123 R CB 0.843 31.118 30.300 -0.042 0.000 1.156 123 R HN 0.427 nan 8.270 nan 0.000 0.553 124 P HA -0.253 nan 4.420 nan 0.000 0.217 124 P C 1.101 178.389 177.300 -0.020 0.000 1.148 124 P CA 1.434 64.501 63.100 -0.055 0.000 0.828 124 P CB 0.292 31.968 31.700 -0.039 0.000 0.783 125 S N -1.124 114.569 115.700 -0.010 0.000 2.500 125 S HA -0.024 4.446 4.470 -0.001 0.000 0.239 125 S C 1.673 176.280 174.600 0.012 0.000 0.989 125 S CA 0.979 59.183 58.200 0.007 0.000 0.951 125 S CB -0.893 62.313 63.200 0.008 0.000 0.759 125 S HN 0.150 nan 8.310 nan 0.000 0.523 126 A N 0.240 123.065 122.820 0.009 0.000 2.503 126 A HA 0.653 4.972 4.320 -0.001 0.000 0.263 126 A C 0.365 177.961 177.584 0.019 0.000 1.258 126 A CA -0.573 51.478 52.037 0.022 0.000 0.936 126 A CB -0.088 18.936 19.000 0.041 0.000 1.070 126 A HN 0.539 nan 8.150 nan 0.000 0.522 127 M N 1.121 120.727 119.600 0.010 0.000 2.528 127 M HA 0.369 4.848 4.480 -0.001 0.000 0.321 127 M C -0.801 175.512 176.300 0.022 0.000 1.153 127 M CA -0.978 54.331 55.300 0.016 0.000 0.951 127 M CB 1.881 34.477 32.600 -0.007 0.000 1.705 127 M HN 0.373 nan 8.290 nan 0.000 0.451 128 D N 1.670 122.090 120.400 0.033 0.000 2.423 128 D HA 0.330 4.970 4.640 -0.001 0.000 0.255 128 D C -2.271 174.047 176.300 0.030 0.000 1.174 128 D CA -1.891 52.127 54.000 0.032 0.000 1.008 128 D CB 0.109 40.931 40.800 0.035 0.000 1.101 128 D HN 0.161 nan 8.370 nan 0.000 0.516 129 P HA -0.151 nan 4.420 nan 0.000 0.216 129 P C 1.197 178.514 177.300 0.028 0.000 1.150 129 P CA 1.516 64.633 63.100 0.028 0.000 0.837 129 P CB 0.121 31.836 31.700 0.025 0.000 0.786 130 E N -0.198 120.020 120.200 0.032 0.000 2.077 130 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 130 E C 1.998 178.606 176.600 0.015 0.000 0.989 130 E CA 1.132 57.552 56.400 0.033 0.000 0.800 130 E CB -0.220 29.509 29.700 0.048 0.000 0.746 130 E HN 0.271 nan 8.360 nan 0.000 0.452 131 Q N -0.212 119.610 119.800 0.036 0.000 2.050 131 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 131 Q C 2.503 178.453 176.000 -0.083 0.000 0.980 131 Q CA 1.723 57.538 55.803 0.020 0.000 0.840 131 Q CB -0.167 28.641 28.738 0.116 0.000 0.898 131 Q HN 0.408 nan 8.270 nan 0.000 0.424 132 C N 0.317 119.610 119.300 -0.012 0.000 2.413 132 C HA -0.158 4.301 4.460 -0.001 0.000 0.276 132 C C 2.592 177.610 174.990 0.046 0.000 1.236 132 C CA 0.587 59.618 59.018 0.022 0.000 1.735 132 C CB -1.009 26.746 27.740 0.025 0.000 2.031 132 C HN 0.513 nan 8.230 nan 0.000 0.474 133 L N 1.773 123.013 121.223 0.028 0.000 2.017 133 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 133 L C 2.130 179.003 176.870 0.006 0.000 1.073 133 L CA 1.937 56.822 54.840 0.074 0.000 0.745 133 L CB -1.003 41.101 42.059 0.074 0.000 0.894 133 L HN 0.334 nan 8.230 nan 0.000 0.432 134 N N -0.941 117.673 118.700 -0.145 0.000 2.188 134 N HA -0.206 4.533 4.740 -0.001 0.000 0.184 134 N C 1.906 177.137 175.510 -0.465 0.000 1.018 134 N CA 1.564 54.443 53.050 -0.285 0.000 0.858 134 N CB -0.371 37.946 38.487 -0.283 0.000 0.989 134 N HN 0.463 nan 8.380 nan 0.000 0.426 135 F N 2.058 121.556 119.950 -0.754 0.000 2.069 135 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 135 F C 2.184 177.921 175.800 -0.105 0.000 1.113 135 F CA 1.168 58.899 58.000 -0.448 0.000 1.214 135 F CB -0.301 38.537 39.000 -0.270 0.000 0.978 135 F HN -0.092 nan 8.300 nan 0.000 0.474 136 L N -0.042 121.140 121.223 -0.068 0.000 2.046 136 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 136 L C 2.501 179.421 176.870 0.084 0.000 1.077 136 L CA 1.235 56.075 54.840 -0.001 0.000 0.747 136 L CB -0.746 41.426 42.059 0.188 0.000 0.896 136 L HN 0.272 nan 8.230 nan 0.000 0.432 137 L N -0.566 120.698 121.223 0.068 0.000 2.017 137 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 137 L C 2.232 179.038 176.870 -0.107 0.000 1.073 137 L CA 1.212 55.995 54.840 -0.096 0.000 0.745 137 L CB -0.549 41.392 42.059 -0.197 0.000 0.894 137 L HN 0.273 nan 8.230 nan 0.000 0.432 138 D N -0.134 120.188 120.400 -0.129 0.000 2.117 138 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 138 D C 2.112 178.337 176.300 -0.125 0.000 0.982 138 D CA 1.150 55.097 54.000 -0.089 0.000 0.828 138 D CB -0.046 40.758 40.800 0.007 0.000 0.967 138 D HN 0.271 nan 8.370 nan 0.000 0.464 139 I N 0.477 120.886 120.570 -0.268 0.000 2.394 139 I HA -0.209 3.961 4.170 -0.001 0.000 0.251 139 I C 2.067 178.188 176.117 0.007 0.000 1.136 139 I CA 0.802 61.994 61.300 -0.181 0.000 1.425 139 I CB 0.093 37.827 38.000 -0.443 0.000 1.079 139 I HN -0.089 nan 8.210 nan 0.000 0.425 140 A N 0.353 123.164 122.820 -0.014 0.000 1.933 140 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 140 A C 2.395 179.995 177.584 0.027 0.000 1.175 140 A CA 1.888 53.951 52.037 0.043 0.000 0.628 140 A CB -0.555 18.515 19.000 0.117 0.000 0.814 140 A HN 0.438 nan 8.150 nan 0.000 0.444 141 K N -0.218 120.172 120.400 -0.017 0.000 2.025 141 K HA -0.061 4.258 4.320 -0.001 0.000 0.207 141 K C 1.852 178.433 176.600 -0.032 0.000 1.049 141 K CA 1.440 57.705 56.287 -0.036 0.000 0.933 141 K CB -0.304 32.165 32.500 -0.052 0.000 0.714 141 K HN 0.483 nan 8.250 nan 0.000 0.438 142 I N 0.341 120.892 120.570 -0.032 0.000 2.208 142 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 142 I C 1.444 177.448 176.117 -0.189 0.000 1.097 142 I CA 1.388 62.624 61.300 -0.107 0.000 1.363 142 I CB -0.196 37.733 38.000 -0.118 0.000 1.051 142 I HN 0.184 nan 8.210 nan 0.000 0.413 143 Y N 1.057 121.322 120.300 -0.059 0.000 2.502 143 Y HA -0.002 4.548 4.550 -0.001 0.000 0.295 143 Y C 0.631 176.499 175.900 -0.054 0.000 1.193 143 Y CA 0.052 58.120 58.100 -0.053 0.000 1.295 143 Y CB -0.609 37.816 38.460 -0.059 0.000 1.059 143 Y HN 0.195 nan 8.280 nan 0.000 0.514 144 E N -0.964 119.251 120.200 0.025 0.000 2.440 144 E HA -0.282 4.067 4.350 -0.001 0.000 0.246 144 E C 0.570 177.168 176.600 -0.002 0.000 1.165 144 E CA 0.436 56.832 56.400 -0.006 0.000 0.726 144 E CB -1.765 27.922 29.700 -0.021 0.000 1.271 144 E HN 0.556 nan 8.360 nan 0.000 0.397 145 L N -1.323 119.903 121.223 0.005 0.000 2.265 145 L HA 0.127 4.467 4.340 -0.001 0.000 0.195 145 L C 1.567 178.408 176.870 -0.048 0.000 1.083 145 L CA 0.574 55.400 54.840 -0.023 0.000 0.798 145 L CB -0.213 41.827 42.059 -0.033 0.000 0.989 145 L HN 0.242 nan 8.230 nan 0.000 0.472 146 S N -0.260 115.416 115.700 -0.040 0.000 3.704 146 S HA -0.313 4.156 4.470 -0.001 0.000 0.630 146 S C 0.139 174.632 174.600 -0.179 0.000 2.383 146 S CA 0.829 58.977 58.200 -0.087 0.000 3.461 146 S CB -1.087 62.066 63.200 -0.077 0.000 0.276 146 S HN 0.614 nan 8.310 nan 0.000 1.191 147 D N 2.267 122.555 120.400 -0.186 0.000 3.085 147 D HA 0.307 4.946 4.640 -0.001 0.000 0.243 147 D C 0.634 176.842 176.300 -0.152 0.000 1.232 147 D CA 0.700 54.607 54.000 -0.156 0.000 0.913 147 D CB -1.212 39.529 40.800 -0.100 0.000 1.108 147 D HN 0.522 nan 8.370 nan 0.000 0.468 148 N N 1.663 120.243 118.700 -0.202 0.000 2.721 148 N HA -0.272 4.468 4.740 -0.001 0.000 0.249 148 N C -0.754 174.855 175.510 0.165 0.000 1.072 148 N CA 0.586 53.607 53.050 -0.048 0.000 0.710 148 N CB -1.550 36.889 38.487 -0.080 0.000 0.993 148 N HN 0.350 nan 8.380 nan 0.000 0.547 149 F N 0.000 119.911 119.950 -0.064 0.000 2.286 149 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 149 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 149 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 149 F HN 0.000 nan 8.300 nan 0.000 0.574