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 2c1o_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLDSGDPD RFTGSGSGTD FTLKISRVEA EDLGIYYcVQ GSHFPPTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.558 176.600 -0.070 0.000 1.382 1 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 2 L N 2.830 124.006 121.223 -0.079 0.000 2.292 2 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 2 L C -1.110 175.734 176.870 -0.042 0.000 1.065 2 L CA -0.301 54.482 54.840 -0.095 0.000 0.806 2 L CB 1.113 43.120 42.059 -0.087 0.000 1.175 2 L HN 0.390 nan 8.230 nan 0.000 0.431 3 V N 6.280 126.177 119.914 -0.028 0.000 2.495 3 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 3 V C 0.122 176.224 176.094 0.012 0.000 1.031 3 V CA -0.741 61.558 62.300 -0.003 0.000 0.871 3 V CB 1.860 33.684 31.823 0.001 0.000 0.988 3 V HN 0.665 nan 8.190 nan 0.000 0.432 4 M N 3.482 123.094 119.600 0.020 0.000 2.047 4 M HA 0.365 4.845 4.480 -0.000 0.000 0.342 4 M C -0.099 176.230 176.300 0.047 0.000 1.058 4 M CA -0.201 55.115 55.300 0.026 0.000 0.991 4 M CB 0.855 33.456 32.600 0.002 0.000 1.474 4 M HN 0.548 nan 8.290 nan 0.000 0.419 5 T N 4.033 118.619 114.554 0.054 0.000 2.832 5 T HA 0.399 4.749 4.350 -0.000 0.000 0.313 5 T C 0.405 175.154 174.700 0.081 0.000 1.035 5 T CA -0.416 61.720 62.100 0.061 0.000 0.950 5 T CB 0.749 69.647 68.868 0.050 0.000 0.984 5 T HN 0.497 nan 8.240 nan 0.000 0.486 6 Q N 1.899 121.755 119.800 0.093 0.000 2.212 6 Q HA 0.733 5.073 4.340 -0.000 0.000 0.238 6 Q C -0.248 175.816 176.000 0.106 0.000 0.955 6 Q CA -0.781 55.099 55.803 0.128 0.000 0.906 6 Q CB 1.501 30.329 28.738 0.151 0.000 1.215 6 Q HN 0.824 nan 8.270 nan 0.000 0.478 7 S N -0.388 115.382 115.700 0.117 0.000 2.586 7 S HA 0.467 4.937 4.470 -0.000 0.000 0.277 7 S C -2.978 171.661 174.600 0.066 0.000 1.131 7 S CA -1.249 56.995 58.200 0.075 0.000 0.848 7 S CB 1.375 64.608 63.200 0.055 0.000 1.091 7 S HN 0.394 nan 8.310 nan 0.000 0.453 8 P HA 0.370 nan 4.420 nan 0.000 0.276 8 P C 0.692 178.007 177.300 0.025 0.000 1.261 8 P CA -0.784 62.329 63.100 0.022 0.000 0.800 8 P CB 0.713 32.416 31.700 0.005 0.000 1.066 9 L N -0.327 120.902 121.223 0.009 0.000 2.131 9 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 9 L C 1.390 178.260 176.870 -0.000 0.000 1.092 9 L CA 1.808 56.650 54.840 0.004 0.000 0.759 9 L CB -0.757 41.291 42.059 -0.018 0.000 0.903 9 L HN 0.575 nan 8.230 nan 0.000 0.435 10 T N -2.218 112.331 114.554 -0.007 0.000 2.937 10 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 10 T C -0.979 173.729 174.700 0.014 0.000 0.991 10 T CA -0.646 61.457 62.100 0.005 0.000 0.990 10 T CB 2.063 70.919 68.868 -0.020 0.000 0.991 10 T HN -0.073 nan 8.240 nan 0.000 0.440 11 L N 3.867 125.109 121.223 0.031 0.000 2.309 11 L HA 0.740 5.080 4.340 -0.000 0.000 0.282 11 L C 0.024 176.924 176.870 0.050 0.000 1.036 11 L CA -0.132 54.721 54.840 0.022 0.000 0.806 11 L CB 1.921 43.975 42.059 -0.007 0.000 1.220 11 L HN 0.884 nan 8.230 nan 0.000 0.429 12 S N 4.978 120.712 115.700 0.057 0.000 2.420 12 S HA 0.676 5.146 4.470 -0.000 0.000 0.313 12 S C -0.155 174.477 174.600 0.055 0.000 1.079 12 S CA -0.599 57.658 58.200 0.096 0.000 1.104 12 S CB 0.731 64.019 63.200 0.145 0.000 0.969 12 S HN 0.703 nan 8.310 nan 0.000 0.471 13 V N 0.326 120.266 119.914 0.044 0.000 3.234 13 V HA 0.896 5.016 4.120 -0.000 0.000 0.317 13 V C -0.372 175.728 176.094 0.010 0.000 1.147 13 V CA -0.775 61.530 62.300 0.008 0.000 1.037 13 V CB 1.552 33.367 31.823 -0.015 0.000 1.148 13 V HN 0.769 nan 8.190 nan 0.000 0.455 14 T N 3.056 117.604 114.554 -0.010 0.000 2.949 14 T HA 0.493 4.843 4.350 -0.000 0.000 0.300 14 T C -0.348 174.339 174.700 -0.021 0.000 0.988 14 T CA -0.293 61.800 62.100 -0.012 0.000 0.993 14 T CB 0.846 69.706 68.868 -0.014 0.000 0.984 14 T HN 0.666 nan 8.240 nan 0.000 0.442 15 I N 3.057 123.617 120.570 -0.017 0.000 3.114 15 I HA 0.001 4.171 4.170 -0.000 0.000 0.320 15 I C 1.640 177.741 176.117 -0.026 0.000 1.230 15 I CA 1.756 63.044 61.300 -0.019 0.000 1.440 15 I CB -1.044 36.950 38.000 -0.012 0.000 1.334 15 I HN 1.146 nan 8.210 nan 0.000 0.532 16 G N 5.101 113.880 108.800 -0.035 0.000 2.284 16 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.230 16 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.230 16 G C 0.421 175.292 174.900 -0.048 0.000 1.021 16 G CA -0.390 44.688 45.100 -0.038 0.000 0.619 16 G HN 0.538 nan 8.290 nan 0.000 0.510 17 Q N 1.495 121.266 119.800 -0.049 0.000 2.317 17 Q HA 0.479 4.818 4.340 -0.000 0.000 0.229 17 Q C -2.160 173.792 176.000 -0.080 0.000 0.984 17 Q CA -1.305 54.465 55.803 -0.054 0.000 0.911 17 Q CB 1.600 30.313 28.738 -0.042 0.000 1.217 17 Q HN 0.396 nan 8.270 nan 0.000 0.501 18 P HA 0.434 nan 4.420 nan 0.000 0.281 18 P C -1.564 175.664 177.300 -0.121 0.000 1.264 18 P CA -0.389 62.643 63.100 -0.114 0.000 0.824 18 P CB 1.207 32.849 31.700 -0.097 0.000 1.092 19 A N 0.224 122.947 122.820 -0.163 0.000 2.549 19 A HA 0.620 4.940 4.320 -0.000 0.000 0.297 19 A C -1.018 176.451 177.584 -0.191 0.000 1.061 19 A CA -0.573 51.363 52.037 -0.168 0.000 0.690 19 A CB 1.365 20.247 19.000 -0.198 0.000 1.287 19 A HN 0.429 nan 8.150 nan 0.000 0.402 20 S N 1.492 117.099 115.700 -0.155 0.000 2.614 20 S HA 0.678 5.148 4.470 -0.000 0.000 0.288 20 S C -1.122 173.403 174.600 -0.124 0.000 1.137 20 S CA -0.521 57.589 58.200 -0.149 0.000 0.992 20 S CB 0.357 63.499 63.200 -0.097 0.000 1.026 20 S HN 0.549 nan 8.310 nan 0.000 0.486 21 I N 3.119 123.595 120.570 -0.156 0.000 2.530 21 I HA 0.506 4.676 4.170 -0.000 0.000 0.297 21 I C 0.333 176.488 176.117 0.063 0.000 1.011 21 I CA -0.619 60.643 61.300 -0.063 0.000 1.107 21 I CB 1.672 39.607 38.000 -0.108 0.000 1.285 21 I HN 0.595 nan 8.210 nan 0.000 0.436 22 S N 4.374 120.171 115.700 0.162 0.000 2.501 22 S HA 0.591 5.061 4.470 -0.000 0.000 0.301 22 S C -1.016 173.779 174.600 0.325 0.000 1.096 22 S CA -0.371 57.970 58.200 0.236 0.000 1.063 22 S CB 1.120 64.397 63.200 0.129 0.000 1.042 22 S HN 0.788 nan 8.310 nan 0.000 0.494 23 c N 5.827 124.652 118.600 0.376 0.000 2.505 23 c HA 0.661 5.231 4.570 -0.000 0.000 0.342 23 c C -1.001 173.230 174.090 0.235 0.000 1.121 23 c CA -0.621 55.858 56.329 0.251 0.000 1.306 23 c CB -0.297 42.259 42.510 0.077 0.000 1.897 23 c HN 1.009 nan 8.230 nan 0.000 0.446 24 K N 3.398 123.890 120.400 0.155 0.000 2.208 24 K HA 0.746 5.066 4.320 -0.000 0.000 0.247 24 K C -0.362 176.310 176.600 0.120 0.000 0.953 24 K CA -0.258 56.111 56.287 0.137 0.000 0.837 24 K CB 2.000 34.548 32.500 0.079 0.000 1.131 24 K HN 0.748 nan 8.250 nan 0.000 0.431 25 S N -0.702 115.079 115.700 0.134 0.000 2.503 25 S HA 0.128 4.598 4.470 -0.000 0.000 0.301 25 S C 0.867 175.507 174.600 0.066 0.000 1.087 25 S CA -0.775 57.488 58.200 0.104 0.000 1.042 25 S CB 1.665 64.960 63.200 0.159 0.000 1.043 25 S HN 0.659 nan 8.310 nan 0.000 0.489 26 S N 1.529 117.248 115.700 0.031 0.000 2.469 26 S HA -0.100 4.369 4.470 -0.000 0.000 0.238 26 S C 1.325 175.924 174.600 -0.001 0.000 0.998 26 S CA 1.087 59.291 58.200 0.006 0.000 0.957 26 S CB -0.667 62.523 63.200 -0.017 0.000 0.764 26 S HN 1.158 nan 8.310 nan 0.000 0.514 27 S N 0.725 116.437 115.700 0.021 0.000 2.918 27 S HA 0.143 4.613 4.470 -0.000 0.000 0.264 27 S C 0.992 175.602 174.600 0.016 0.000 1.078 27 S CA 0.123 58.334 58.200 0.019 0.000 0.918 27 S CB -0.589 62.624 63.200 0.022 0.000 0.882 27 S HN 0.627 nan 8.310 nan 0.000 0.466 28 N N 2.760 121.472 118.700 0.020 0.000 1.926 28 N HA 0.465 5.205 4.740 -0.000 0.000 0.224 28 N C 1.451 176.955 175.510 -0.010 0.000 1.082 28 N CA 1.001 54.058 53.050 0.011 0.000 1.048 28 N CB -0.979 37.523 38.487 0.024 0.000 1.362 28 N HN 0.352 nan 8.380 nan 0.000 0.515 29 G N -2.113 106.667 108.800 -0.033 0.000 2.989 29 G HA2 0.162 4.122 3.960 -0.000 0.000 0.221 29 G HA3 0.162 4.122 3.960 -0.000 0.000 0.221 29 G C -0.429 174.413 174.900 -0.096 0.000 1.050 29 G CA -0.364 44.709 45.100 -0.045 0.000 0.913 29 G HN 0.220 nan 8.290 nan 0.000 0.587 30 K N 2.138 122.434 120.400 -0.172 0.000 2.297 30 K HA 0.402 4.722 4.320 -0.000 0.000 0.286 30 K C -0.389 175.928 176.600 -0.472 0.000 1.053 30 K CA -0.015 56.046 56.287 -0.377 0.000 0.940 30 K CB 1.028 33.158 32.500 -0.617 0.000 1.019 30 K HN 0.174 nan 8.250 nan 0.000 0.475 31 T N 0.190 114.526 114.554 -0.363 0.000 2.770 31 T HA 0.244 4.594 4.350 -0.000 0.000 0.297 31 T C -0.490 174.012 174.700 -0.329 0.000 0.997 31 T CA -0.802 61.163 62.100 -0.225 0.000 0.949 31 T CB -0.044 68.829 68.868 0.008 0.000 0.941 31 T HN 0.278 nan 8.240 nan 0.000 0.457 32 Y N 3.727 123.977 120.300 -0.083 0.000 2.624 32 Y HA 0.514 5.064 4.550 -0.000 0.000 0.354 32 Y C 0.049 175.812 175.900 -0.227 0.000 1.051 32 Y CA -1.093 56.935 58.100 -0.119 0.000 1.377 32 Y CB 0.181 38.584 38.460 -0.096 0.000 1.168 32 Y HN 0.638 nan 8.280 nan 0.000 0.525 33 L N 4.812 125.921 121.223 -0.190 0.000 2.596 33 L HA 0.511 4.851 4.340 -0.000 0.000 0.265 33 L C -1.635 175.053 176.870 -0.303 0.000 0.962 33 L CA -0.376 54.224 54.840 -0.400 0.000 0.891 33 L CB 0.889 42.429 42.059 -0.866 0.000 1.248 33 L HN 0.460 nan 8.230 nan 0.000 0.410 34 N N 2.989 121.518 118.700 -0.285 0.000 2.453 34 N HA 0.599 5.339 4.740 -0.000 0.000 0.290 34 N C -1.751 173.607 175.510 -0.253 0.000 1.250 34 N CA -0.379 52.602 53.050 -0.114 0.000 0.815 34 N CB 1.380 39.884 38.487 0.028 0.000 1.381 34 N HN 0.427 nan 8.380 nan 0.000 0.510 35 W N 0.199 121.540 121.300 0.068 0.000 2.785 35 W HA 0.613 5.273 4.660 -0.000 0.000 0.333 35 W C -0.784 175.820 176.519 0.141 0.000 1.062 35 W CA -0.485 56.939 57.345 0.132 0.000 1.233 35 W CB 1.033 30.590 29.460 0.163 0.000 1.413 35 W HN 0.146 nan 8.180 nan 0.000 0.489 36 L N 3.173 124.645 121.223 0.415 0.000 2.301 36 L HA 0.704 5.044 4.340 -0.000 0.000 0.264 36 L C -1.018 175.968 176.870 0.193 0.000 1.016 36 L CA -1.159 53.845 54.840 0.273 0.000 0.821 36 L CB 1.524 43.748 42.059 0.275 0.000 1.346 36 L HN 0.289 nan 8.230 nan 0.000 0.429 37 L N 1.459 122.688 121.223 0.010 0.000 2.406 37 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 37 L C -0.899 175.898 176.870 -0.122 0.000 0.980 37 L CA -0.100 54.585 54.840 -0.259 0.000 0.831 37 L CB 1.636 43.431 42.059 -0.440 0.000 1.253 37 L HN 0.697 nan 8.230 nan 0.000 0.406 38 Q N 5.082 124.831 119.800 -0.086 0.000 2.400 38 Q HA 0.470 4.810 4.340 -0.000 0.000 0.255 38 Q C -0.817 175.157 176.000 -0.043 0.000 1.008 38 Q CA -0.573 55.230 55.803 0.001 0.000 0.841 38 Q CB 0.795 29.611 28.738 0.130 0.000 1.220 38 Q HN 0.669 nan 8.270 nan 0.000 0.474 39 R N 4.032 124.509 120.500 -0.038 0.000 2.539 39 R HA 0.278 4.618 4.340 -0.000 0.000 0.275 39 R C -2.297 174.006 176.300 0.005 0.000 1.077 39 R CA -1.747 54.341 56.100 -0.020 0.000 1.097 39 R CB 0.167 30.462 30.300 -0.009 0.000 1.018 39 R HN 0.504 nan 8.270 nan 0.000 0.483 40 P HA -0.134 nan 4.420 nan 0.000 0.259 40 P C 0.550 177.863 177.300 0.020 0.000 1.163 40 P CA 1.377 64.492 63.100 0.025 0.000 0.760 40 P CB 0.363 32.081 31.700 0.029 0.000 0.762 41 G N 1.201 110.014 108.800 0.022 0.000 2.184 41 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 41 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 41 G C 0.191 175.097 174.900 0.011 0.000 0.975 41 G CA -0.123 44.987 45.100 0.016 0.000 0.642 41 G HN 0.531 nan 8.290 nan 0.000 0.536 42 Q N -0.093 119.713 119.800 0.011 0.000 2.252 42 Q HA 0.703 5.043 4.340 -0.000 0.000 0.256 42 Q C 0.009 176.012 176.000 0.005 0.000 1.020 42 Q CA -0.451 55.355 55.803 0.006 0.000 0.913 42 Q CB 1.447 30.186 28.738 0.003 0.000 1.286 42 Q HN 0.215 nan 8.270 nan 0.000 0.480 43 S N 1.426 117.126 115.700 0.000 0.000 2.616 43 S HA 0.454 4.924 4.470 -0.000 0.000 0.277 43 S C -2.277 172.326 174.600 0.005 0.000 1.234 43 S CA -0.981 57.217 58.200 -0.004 0.000 1.028 43 S CB 0.642 63.837 63.200 -0.008 0.000 0.988 43 S HN 0.309 nan 8.310 nan 0.000 0.522 44 P HA 0.085 nan 4.420 nan 0.000 0.265 44 P C -0.781 176.539 177.300 0.032 0.000 1.187 44 P CA 0.132 63.255 63.100 0.038 0.000 0.766 44 P CB 0.293 32.012 31.700 0.032 0.000 0.820 45 K N 3.010 123.430 120.400 0.033 0.000 2.502 45 K HA 0.265 4.584 4.320 -0.000 0.000 0.254 45 K C -0.260 176.362 176.600 0.038 0.000 0.947 45 K CA -0.852 55.445 56.287 0.017 0.000 0.834 45 K CB 1.028 33.519 32.500 -0.014 0.000 1.112 45 K HN 0.294 nan 8.250 nan 0.000 0.427 46 R N 5.027 125.561 120.500 0.057 0.000 2.522 46 R HA 0.051 4.391 4.340 -0.000 0.000 0.284 46 R C 0.313 176.659 176.300 0.077 0.000 1.032 46 R CA 0.192 56.348 56.100 0.094 0.000 1.049 46 R CB 0.447 30.800 30.300 0.088 0.000 0.956 46 R HN 0.739 nan 8.270 nan 0.000 0.422 47 L N 4.547 125.835 121.223 0.109 0.000 2.445 47 L HA 0.290 4.629 4.340 -0.000 0.000 0.207 47 L C 0.567 177.512 176.870 0.124 0.000 1.053 47 L CA 0.339 55.199 54.840 0.034 0.000 0.841 47 L CB 0.288 42.291 42.059 -0.092 0.000 1.074 47 L HN 0.589 nan 8.230 nan 0.000 0.479 48 I N -0.450 120.256 120.570 0.227 0.000 2.689 48 I HA 0.283 4.453 4.170 -0.000 0.000 0.299 48 I C -1.343 174.939 176.117 0.275 0.000 1.059 48 I CA -0.918 60.511 61.300 0.214 0.000 1.055 48 I CB 2.386 40.522 38.000 0.226 0.000 1.243 48 I HN -0.046 nan 8.210 nan 0.000 0.425 49 Y N 3.260 123.621 120.300 0.101 0.000 2.492 49 Y HA 0.732 5.282 4.550 -0.000 0.000 0.346 49 Y C -0.326 175.598 175.900 0.040 0.000 0.997 49 Y CA -1.887 56.248 58.100 0.059 0.000 1.025 49 Y CB 1.079 39.567 38.460 0.046 0.000 1.263 49 Y HN 0.472 nan 8.280 nan 0.000 0.454 50 L N 3.749 124.987 121.223 0.025 0.000 3.550 50 L HA -0.352 3.988 4.340 -0.000 0.000 0.523 50 L C 0.697 177.503 176.870 -0.106 0.000 1.312 50 L CA 0.465 55.261 54.840 -0.074 0.000 0.864 50 L CB -1.867 40.162 42.059 -0.050 0.000 1.592 50 L HN 0.930 nan 8.230 nan 0.000 0.859 51 V N -2.368 117.502 119.914 -0.072 0.000 0.465 51 V HA -0.479 3.641 4.120 -0.000 0.000 0.092 51 V C 1.441 177.593 176.094 0.097 0.000 2.474 51 V CA 2.656 64.979 62.300 0.038 0.000 3.680 51 V CB -1.307 30.589 31.823 0.122 0.000 0.959 51 V HN 1.003 nan 8.190 nan 0.000 1.006 52 S N -2.438 113.250 115.700 -0.020 0.000 2.817 52 S HA 0.315 4.785 4.470 -0.000 0.000 0.262 52 S C 0.028 174.544 174.600 -0.141 0.000 1.051 52 S CA -0.329 57.852 58.200 -0.031 0.000 1.185 52 S CB 0.334 63.535 63.200 0.001 0.000 1.152 52 S HN 0.695 nan 8.310 nan 0.000 0.653 53 K N 1.864 122.053 120.400 -0.353 0.000 2.316 53 K HA 0.407 4.727 4.320 -0.000 0.000 0.289 53 K C -0.944 175.377 176.600 -0.466 0.000 1.070 53 K CA -0.463 55.492 56.287 -0.553 0.000 0.928 53 K CB 0.712 32.540 32.500 -1.120 0.000 1.039 53 K HN 0.142 nan 8.250 nan 0.000 0.480 54 L N 2.586 123.734 121.223 -0.126 0.000 2.439 54 L HA 0.059 4.399 4.340 -0.000 0.000 0.269 54 L C 0.920 177.919 176.870 0.214 0.000 1.179 54 L CA 0.585 55.448 54.840 0.038 0.000 0.828 54 L CB 0.276 42.366 42.059 0.052 0.000 1.106 54 L HN 0.569 nan 8.230 nan 0.000 0.467 55 D N -0.117 120.417 120.400 0.223 0.000 2.451 55 D HA 0.060 4.700 4.640 -0.000 0.000 0.259 55 D C -0.254 176.113 176.300 0.111 0.000 1.201 55 D CA -0.236 53.899 54.000 0.225 0.000 1.028 55 D CB 1.445 42.334 40.800 0.147 0.000 1.095 55 D HN 0.454 nan 8.370 nan 0.000 0.539 56 S N -0.894 114.848 115.700 0.071 0.000 2.544 56 S HA 0.264 4.734 4.470 -0.000 0.000 0.290 56 S C 0.863 175.482 174.600 0.031 0.000 1.276 56 S CA 0.694 58.921 58.200 0.044 0.000 1.075 56 S CB -0.212 63.002 63.200 0.022 0.000 0.849 56 S HN 0.644 nan 8.310 nan 0.000 0.494 57 G N 4.366 113.186 108.800 0.034 0.000 2.246 57 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.273 57 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.273 57 G C -0.407 174.510 174.900 0.028 0.000 1.055 57 G CA 0.165 45.282 45.100 0.030 0.000 0.851 57 G HN 0.773 nan 8.290 nan 0.000 0.500 58 D N 0.794 121.216 120.400 0.036 0.000 2.392 58 D HA 0.342 4.981 4.640 -0.000 0.000 0.228 58 D C -2.208 174.151 176.300 0.098 0.000 1.074 58 D CA -1.157 52.862 54.000 0.030 0.000 0.838 58 D CB 1.538 42.341 40.800 0.004 0.000 1.067 58 D HN 0.074 nan 8.370 nan 0.000 0.511 59 P HA -0.034 nan 4.420 nan 0.000 0.263 59 P C 0.254 177.670 177.300 0.194 0.000 1.175 59 P CA -0.094 63.112 63.100 0.176 0.000 0.761 59 P CB 0.479 32.316 31.700 0.228 0.000 0.794 60 D N 1.830 122.298 120.400 0.113 0.000 2.400 60 D HA -0.136 4.504 4.640 -0.000 0.000 0.242 60 D C 1.015 177.357 176.300 0.070 0.000 1.077 60 D CA 0.611 54.663 54.000 0.086 0.000 0.943 60 D CB -0.361 40.468 40.800 0.047 0.000 0.882 60 D HN 0.341 nan 8.370 nan 0.000 0.529 61 R N -0.440 120.111 120.500 0.085 0.000 2.148 61 R HA 0.071 4.411 4.340 -0.000 0.000 0.223 61 R C 0.005 176.222 176.300 -0.139 0.000 1.088 61 R CA 0.351 56.419 56.100 -0.053 0.000 0.985 61 R CB -0.178 30.048 30.300 -0.124 0.000 0.880 61 R HN 0.209 nan 8.270 nan 0.000 0.451 62 F N 0.784 120.713 119.950 -0.035 0.000 2.394 62 F HA 0.240 4.767 4.527 -0.000 0.000 0.340 62 F C 0.319 176.074 175.800 -0.075 0.000 1.105 62 F CA 0.022 57.982 58.000 -0.066 0.000 1.124 62 F CB 1.772 40.754 39.000 -0.029 0.000 1.145 62 F HN -0.285 nan 8.300 nan 0.000 0.505 63 T N 2.188 116.766 114.554 0.039 0.000 3.031 63 T HA 0.524 4.874 4.350 -0.000 0.000 0.305 63 T C -0.013 174.653 174.700 -0.056 0.000 0.985 63 T CA -0.879 61.218 62.100 -0.005 0.000 1.008 63 T CB 1.315 70.166 68.868 -0.027 0.000 1.005 63 T HN 0.834 nan 8.240 nan 0.000 0.444 64 G N 1.765 110.551 108.800 -0.022 0.000 2.412 64 G HA2 0.736 4.696 3.960 -0.000 0.000 0.318 64 G HA3 0.736 4.696 3.960 -0.000 0.000 0.318 64 G C -0.583 174.368 174.900 0.086 0.000 1.146 64 G CA -0.581 44.526 45.100 0.012 0.000 0.882 64 G HN 1.005 nan 8.290 nan 0.000 0.501 65 S N -1.015 114.794 115.700 0.182 0.000 2.597 65 S HA 0.882 5.351 4.470 -0.000 0.000 0.274 65 S C -0.375 174.407 174.600 0.304 0.000 1.132 65 S CA -0.062 58.246 58.200 0.181 0.000 0.835 65 S CB 1.509 64.758 63.200 0.082 0.000 1.092 65 S HN 2.472 nan 8.310 nan 0.000 0.457 66 G N -0.174 108.762 108.800 0.227 0.000 2.352 66 G HA2 0.517 4.477 3.960 -0.000 0.000 0.302 66 G HA3 0.517 4.477 3.960 -0.000 0.000 0.302 66 G C -1.276 173.540 174.900 -0.140 0.000 1.370 66 G CA 0.019 45.131 45.100 0.021 0.000 0.918 66 G HN 1.664 nan 8.290 nan 0.000 0.610 67 S N -0.947 114.372 115.700 -0.635 0.000 2.592 67 S HA 0.659 5.129 4.470 -0.000 0.000 0.275 67 S C 0.967 175.325 174.600 -0.403 0.000 1.169 67 S CA 1.264 59.274 58.200 -0.316 0.000 0.958 67 S CB 0.823 63.941 63.200 -0.137 0.000 1.095 67 S HN 2.829 nan 8.310 nan 0.000 0.471 68 G N 3.814 112.563 108.800 -0.085 0.000 5.431 68 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.322 68 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.322 68 G C 1.029 175.963 174.900 0.057 0.000 1.370 68 G CA 1.885 46.991 45.100 0.011 0.000 0.963 68 G HN 1.774 nan 8.290 nan 0.000 0.797 69 T N -2.304 112.172 114.554 -0.131 0.000 2.954 69 T HA 0.431 4.781 4.350 -0.000 0.000 0.252 69 T C 0.189 174.807 174.700 -0.137 0.000 0.983 69 T CA 1.016 63.114 62.100 -0.003 0.000 0.941 69 T CB 0.668 69.546 68.868 0.016 0.000 1.141 69 T HN 0.445 nan 8.240 nan 0.000 0.500 70 D N 0.917 121.043 120.400 -0.457 0.000 2.233 70 D HA 0.640 5.280 4.640 -0.000 0.000 0.240 70 D C -1.259 174.605 176.300 -0.728 0.000 1.074 70 D CA -0.210 53.571 54.000 -0.364 0.000 0.838 70 D CB 0.984 41.658 40.800 -0.209 0.000 1.124 70 D HN 0.228 nan 8.370 nan 0.000 0.475 71 F N 0.370 120.396 119.950 0.126 0.000 2.613 71 F HA 0.605 5.132 4.527 -0.000 0.000 0.310 71 F C 0.057 176.047 175.800 0.318 0.000 1.085 71 F CA -0.709 57.419 58.000 0.214 0.000 0.945 71 F CB 2.469 41.610 39.000 0.234 0.000 1.298 71 F HN 0.030 nan 8.300 nan 0.000 0.455 72 T N 2.699 117.543 114.554 0.482 0.000 2.933 72 T HA 0.603 4.953 4.350 -0.000 0.000 0.305 72 T C -1.905 172.770 174.700 -0.041 0.000 1.092 72 T CA -0.521 61.719 62.100 0.234 0.000 1.008 72 T CB 2.091 71.006 68.868 0.078 0.000 1.102 72 T HN 0.458 nan 8.240 nan 0.000 0.469 73 L N 2.705 123.644 121.223 -0.474 0.000 2.341 73 L HA 0.729 5.069 4.340 -0.000 0.000 0.278 73 L C -0.916 175.693 176.870 -0.434 0.000 1.005 73 L CA -0.218 54.159 54.840 -0.770 0.000 0.818 73 L CB 1.058 42.149 42.059 -1.613 0.000 1.259 73 L HN 0.526 nan 8.230 nan 0.000 0.418 74 K N 5.540 125.756 120.400 -0.307 0.000 2.385 74 K HA 0.666 4.986 4.320 -0.000 0.000 0.248 74 K C -1.458 174.964 176.600 -0.296 0.000 0.955 74 K CA -0.697 55.437 56.287 -0.255 0.000 0.816 74 K CB 2.564 34.963 32.500 -0.168 0.000 1.250 74 K HN 0.527 nan 8.250 nan 0.000 0.434 75 I N 1.865 122.231 120.570 -0.340 0.000 2.468 75 I HA 0.025 4.194 4.170 -0.000 0.000 0.285 75 I C 1.222 177.165 176.117 -0.291 0.000 1.039 75 I CA -0.359 60.667 61.300 -0.456 0.000 1.074 75 I CB 2.008 39.645 38.000 -0.606 0.000 1.228 75 I HN 0.769 nan 8.210 nan 0.000 0.436 76 S N 5.591 121.151 115.700 -0.233 0.000 2.383 76 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 76 S C 0.850 175.367 174.600 -0.138 0.000 1.030 76 S CA 0.768 58.877 58.200 -0.151 0.000 1.002 76 S CB -0.148 62.986 63.200 -0.110 0.000 0.829 76 S HN 0.797 nan 8.310 nan 0.000 0.467 77 R N 0.126 120.527 120.500 -0.164 0.000 2.912 77 R HA 0.524 4.864 4.340 -0.000 0.000 0.278 77 R C -1.652 174.562 176.300 -0.143 0.000 1.533 77 R CA -0.708 55.317 56.100 -0.126 0.000 1.061 77 R CB 0.436 30.686 30.300 -0.083 0.000 1.313 77 R HN 0.023 nan 8.270 nan 0.000 0.443 78 V N 2.811 122.638 119.914 -0.144 0.000 2.584 78 V HA -0.047 4.072 4.120 -0.000 0.000 0.303 78 V C 0.560 176.617 176.094 -0.062 0.000 1.035 78 V CA 0.741 62.966 62.300 -0.125 0.000 1.172 78 V CB 0.223 31.991 31.823 -0.092 0.000 0.896 78 V HN 0.719 nan 8.190 nan 0.000 0.486 79 E N 2.770 122.950 120.200 -0.033 0.000 2.221 79 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 79 E C 1.062 177.687 176.600 0.041 0.000 0.933 79 E CA -0.226 56.179 56.400 0.009 0.000 0.809 79 E CB 1.885 31.601 29.700 0.028 0.000 1.190 79 E HN 0.657 nan 8.360 nan 0.000 0.406 80 A N 2.635 125.476 122.820 0.036 0.000 1.909 80 A HA -0.328 3.992 4.320 -0.000 0.000 0.221 80 A C 1.662 179.287 177.584 0.069 0.000 1.223 80 A CA 2.229 54.292 52.037 0.043 0.000 0.658 80 A CB -0.707 18.311 19.000 0.030 0.000 0.831 80 A HN 0.688 nan 8.150 nan 0.000 0.462 81 E N 0.584 120.831 120.200 0.077 0.000 2.331 81 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 81 E C 1.218 177.907 176.600 0.147 0.000 1.008 81 E CA 1.223 57.680 56.400 0.095 0.000 0.843 81 E CB -0.324 29.431 29.700 0.092 0.000 0.761 81 E HN 0.671 nan 8.360 nan 0.000 0.507 82 D N 0.066 120.584 120.400 0.197 0.000 2.277 82 D HA -0.025 4.614 4.640 -0.000 0.000 0.208 82 D C 0.461 176.956 176.300 0.325 0.000 0.962 82 D CA 0.203 54.411 54.000 0.347 0.000 0.865 82 D CB -0.052 40.936 40.800 0.314 0.000 0.939 82 D HN 0.223 nan 8.370 nan 0.000 0.510 83 L N 0.589 121.930 121.223 0.197 0.000 2.559 83 L HA 0.280 4.620 4.340 -0.000 0.000 0.282 83 L C 1.335 178.279 176.870 0.122 0.000 1.232 83 L CA 0.497 55.440 54.840 0.171 0.000 0.885 83 L CB 0.131 42.253 42.059 0.104 0.000 1.131 83 L HN 0.134 nan 8.230 nan 0.000 0.498 84 G N 3.507 112.385 108.800 0.129 0.000 2.356 84 G HA2 0.165 4.125 3.960 -0.000 0.000 0.266 84 G HA3 0.165 4.125 3.960 -0.000 0.000 0.266 84 G C -1.420 173.497 174.900 0.029 0.000 1.312 84 G CA -0.951 44.167 45.100 0.030 0.000 0.922 84 G HN 0.404 nan 8.290 nan 0.000 0.480 85 I N 0.772 121.288 120.570 -0.090 0.000 2.354 85 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 85 I C -0.965 174.961 176.117 -0.318 0.000 0.989 85 I CA -0.684 60.520 61.300 -0.161 0.000 1.188 85 I CB 1.497 39.350 38.000 -0.245 0.000 1.342 85 I HN 0.365 nan 8.210 nan 0.000 0.457 86 Y N 5.434 125.626 120.300 -0.179 0.000 2.330 86 Y HA 0.438 4.988 4.550 -0.000 0.000 0.336 86 Y C -0.519 175.322 175.900 -0.099 0.000 1.036 86 Y CA -0.281 57.817 58.100 -0.003 0.000 1.125 86 Y CB 1.027 39.571 38.460 0.141 0.000 1.194 86 Y HN 0.351 nan 8.280 nan 0.000 0.469 87 Y N 1.288 121.817 120.300 0.381 0.000 2.409 87 Y HA 0.503 5.053 4.550 -0.000 0.000 0.339 87 Y C -0.221 175.804 175.900 0.208 0.000 1.033 87 Y CA -0.830 57.452 58.100 0.302 0.000 1.094 87 Y CB 1.669 40.297 38.460 0.282 0.000 1.210 87 Y HN 0.574 nan 8.280 nan 0.000 0.456 88 c N 3.637 122.344 118.600 0.178 0.000 2.355 88 c HA 0.870 5.440 4.570 -0.000 0.000 0.332 88 c C -0.851 173.086 174.090 -0.255 0.000 1.255 88 c CA -0.514 55.596 56.329 -0.365 0.000 1.792 88 c CB 0.231 42.438 42.510 -0.505 0.000 2.300 88 c HN 0.689 nan 8.230 nan 0.000 0.515 89 V N 6.379 126.018 119.914 -0.458 0.000 2.851 89 V HA 0.640 4.760 4.120 -0.000 0.000 0.307 89 V C -1.297 174.525 176.094 -0.454 0.000 1.129 89 V CA -0.197 61.749 62.300 -0.591 0.000 0.932 89 V CB 2.232 33.495 31.823 -0.934 0.000 1.024 89 V HN 1.027 nan 8.190 nan 0.000 0.426 90 Q N 4.565 124.142 119.800 -0.371 0.000 2.306 90 Q HA 0.805 5.145 4.340 -0.000 0.000 0.265 90 Q C 0.072 175.965 176.000 -0.179 0.000 1.022 90 Q CA 0.056 55.725 55.803 -0.224 0.000 0.853 90 Q CB 2.028 30.692 28.738 -0.123 0.000 1.327 90 Q HN 0.774 nan 8.270 nan 0.000 0.449 91 G N 0.623 109.370 108.800 -0.088 0.000 3.528 91 G HA2 0.089 4.048 3.960 -0.000 0.000 0.266 91 G HA3 0.089 4.048 3.960 -0.000 0.000 0.266 91 G C 0.397 175.229 174.900 -0.114 0.000 1.004 91 G CA 0.013 45.033 45.100 -0.132 0.000 0.853 91 G HN 0.561 nan 8.290 nan 0.000 0.501 92 S N 0.265 115.978 115.700 0.021 0.000 2.414 92 S HA 0.102 4.572 4.470 -0.000 0.000 0.227 92 S C 0.731 175.225 174.600 -0.177 0.000 1.022 92 S CA 0.325 58.520 58.200 -0.009 0.000 0.958 92 S CB -0.035 63.144 63.200 -0.035 0.000 0.797 92 S HN 0.432 nan 8.310 nan 0.000 0.493 93 H N -0.968 118.128 119.070 0.043 0.000 2.533 93 H HA 0.467 5.023 4.556 -0.000 0.000 0.343 93 H C -1.327 174.041 175.328 0.067 0.000 1.160 93 H CA -0.754 55.331 56.048 0.061 0.000 1.218 93 H CB 1.212 30.997 29.762 0.038 0.000 1.566 93 H HN 0.171 nan 8.280 nan 0.000 0.522 94 F N 3.712 123.729 119.950 0.112 0.000 2.495 94 F HA 0.386 4.913 4.527 -0.000 0.000 0.327 94 F C -2.059 173.761 175.800 0.034 0.000 1.103 94 F CA -1.857 56.165 58.000 0.037 0.000 0.949 94 F CB 1.204 40.210 39.000 0.009 0.000 1.142 94 F HN 0.352 nan 8.300 nan 0.000 0.457 95 P HA 0.340 nan 4.420 nan 0.000 0.276 95 P C -2.947 174.063 177.300 -0.483 0.000 1.252 95 P CA -1.487 60.902 63.100 -1.186 0.000 0.802 95 P CB 0.526 31.630 31.700 -0.995 0.000 1.035 96 P HA 0.042 nan 4.420 nan 0.000 0.269 96 P C -0.353 176.812 177.300 -0.226 0.000 1.209 96 P CA 0.433 63.371 63.100 -0.270 0.000 0.776 96 P CB 0.345 31.882 31.700 -0.272 0.000 0.876 97 T N -0.624 113.794 114.554 -0.226 0.000 2.903 97 T HA 0.679 5.029 4.350 -0.000 0.000 0.299 97 T C -0.609 173.962 174.700 -0.214 0.000 1.093 97 T CA -0.603 61.427 62.100 -0.116 0.000 1.002 97 T CB 0.803 69.643 68.868 -0.047 0.000 1.127 97 T HN 0.082 nan 8.240 nan 0.000 0.488 98 F N 0.308 120.211 119.950 -0.078 0.000 2.497 98 F HA 0.764 5.291 4.527 -0.000 0.000 0.331 98 F C 1.208 177.008 175.800 0.001 0.000 1.060 98 F CA -0.506 57.463 58.000 -0.052 0.000 0.989 98 F CB 1.382 40.329 39.000 -0.088 0.000 1.245 98 F HN 1.008 nan 8.300 nan 0.000 0.486 99 G N -0.388 108.569 108.800 0.261 0.000 2.488 99 G HA2 0.473 4.433 3.960 -0.000 0.000 0.318 99 G HA3 0.473 4.433 3.960 -0.000 0.000 0.318 99 G C 0.477 175.552 174.900 0.292 0.000 1.188 99 G CA -0.313 44.904 45.100 0.196 0.000 0.944 99 G HN 0.873 nan 8.290 nan 0.000 0.495 100 A N -0.805 122.138 122.820 0.205 0.000 2.125 100 A HA 0.454 4.774 4.320 -0.000 0.000 0.219 100 A C 1.568 179.310 177.584 0.262 0.000 1.156 100 A CA 1.687 53.851 52.037 0.211 0.000 0.671 100 A CB -0.969 18.099 19.000 0.113 0.000 0.794 100 A HN 2.606 nan 8.150 nan 0.000 0.459 101 G N -2.786 106.116 108.800 0.170 0.000 2.712 101 G HA2 0.103 4.063 3.960 -0.000 0.000 0.686 101 G HA3 0.103 4.063 3.960 -0.000 0.000 0.686 101 G C -0.477 174.369 174.900 -0.091 0.000 1.181 101 G CA -0.346 44.614 45.100 -0.233 0.000 0.762 101 G HN 0.660 nan 8.290 nan 0.000 0.641 102 T N 1.986 116.507 114.554 -0.054 0.000 2.792 102 T HA 0.553 4.903 4.350 -0.000 0.000 0.280 102 T C 0.258 174.995 174.700 0.062 0.000 0.990 102 T CA -0.515 61.612 62.100 0.044 0.000 0.960 102 T CB 1.569 70.503 68.868 0.109 0.000 0.939 102 T HN 0.693 nan 8.240 nan 0.000 0.439 103 K N 4.200 124.628 120.400 0.047 0.000 2.211 103 K HA 0.469 4.789 4.320 -0.000 0.000 0.275 103 K C -0.534 176.130 176.600 0.108 0.000 1.024 103 K CA -0.637 55.695 56.287 0.075 0.000 0.887 103 K CB 0.593 33.121 32.500 0.048 0.000 1.084 103 K HN 0.524 nan 8.250 nan 0.000 0.463 104 L N 4.026 125.344 121.223 0.158 0.000 2.349 104 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 104 L C 0.193 177.141 176.870 0.130 0.000 1.115 104 L CA 0.020 54.943 54.840 0.137 0.000 0.820 104 L CB 0.999 43.168 42.059 0.184 0.000 1.135 104 L HN 0.771 nan 8.230 nan 0.000 0.445 105 E N 3.640 123.917 120.200 0.128 0.000 2.356 105 E HA 0.283 4.633 4.350 -0.000 0.000 0.275 105 E C -1.755 174.933 176.600 0.147 0.000 0.904 105 E CA -0.925 55.575 56.400 0.166 0.000 0.757 105 E CB 2.245 32.100 29.700 0.259 0.000 1.232 105 E HN 0.241 nan 8.360 nan 0.000 0.442 106 L N 3.425 124.721 121.223 0.122 0.000 2.360 106 L HA 0.280 4.620 4.340 -0.000 0.000 0.276 106 L C 0.642 177.573 176.870 0.101 0.000 1.121 106 L CA 0.345 55.230 54.840 0.075 0.000 0.845 106 L CB 0.463 42.534 42.059 0.021 0.000 1.143 106 L HN 0.550 nan 8.230 nan 0.000 0.452 107 K N 4.467 124.913 120.400 0.076 0.000 2.138 107 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 107 K C 0.025 176.525 176.600 -0.166 0.000 1.015 107 K CA -0.312 56.014 56.287 0.064 0.000 0.917 107 K CB 0.853 33.409 32.500 0.093 0.000 1.021 107 K HN 0.789 nan 8.250 nan 0.000 0.485 108 R N 0.289 120.539 120.500 -0.417 0.000 3.034 108 R HA 0.551 4.891 4.340 -0.000 0.000 0.264 108 R C -1.716 174.357 176.300 -0.377 0.000 1.030 108 R CA -0.962 54.883 56.100 -0.426 0.000 0.903 108 R CB 0.272 30.262 30.300 -0.517 0.000 1.414 108 R HN 0.493 nan 8.270 nan 0.000 0.429 109 A N 0.967 123.643 122.820 -0.239 0.000 2.309 109 A HA 0.425 4.745 4.320 -0.000 0.000 0.298 109 A C -0.847 176.780 177.584 0.072 0.000 1.165 109 A CA -0.582 51.426 52.037 -0.048 0.000 0.821 109 A CB 0.286 19.278 19.000 -0.012 0.000 1.102 109 A HN 0.576 nan 8.150 nan 0.000 0.500 110 D N 0.882 121.424 120.400 0.237 0.000 2.548 110 D HA 0.355 4.995 4.640 -0.000 0.000 0.231 110 D C 0.160 176.625 176.300 0.275 0.000 1.142 110 D CA 1.640 55.861 54.000 0.369 0.000 0.866 110 D CB 0.633 41.592 40.800 0.264 0.000 1.190 110 D HN 0.748 nan 8.370 nan 0.000 0.469 111 A N 1.238 124.264 122.820 0.343 0.000 2.402 111 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 111 A C -0.174 177.539 177.584 0.215 0.000 1.051 111 A CA -0.618 51.560 52.037 0.234 0.000 0.716 111 A CB 1.327 20.449 19.000 0.202 0.000 1.223 111 A HN 0.574 nan 8.150 nan 0.000 0.425 112 A N 3.863 126.769 122.820 0.143 0.000 2.448 112 A HA 0.677 4.996 4.320 -0.000 0.000 0.239 112 A C -2.220 175.393 177.584 0.049 0.000 1.080 112 A CA -0.834 51.245 52.037 0.069 0.000 0.779 112 A CB -0.311 18.729 19.000 0.068 0.000 1.026 112 A HN 0.602 nan 8.150 nan 0.000 0.499 113 P HA 0.351 nan 4.420 nan 0.000 0.287 113 P C -0.666 176.671 177.300 0.061 0.000 1.270 113 P CA -0.255 62.889 63.100 0.074 0.000 0.844 113 P CB 1.364 33.023 31.700 -0.070 0.000 1.068 114 T N 0.959 115.578 114.554 0.108 0.000 2.882 114 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 114 T C -0.103 174.657 174.700 0.099 0.000 0.992 114 T CA -0.230 61.921 62.100 0.086 0.000 1.076 114 T CB 0.539 69.460 68.868 0.088 0.000 0.961 114 T HN 0.134 nan 8.240 nan 0.000 0.490 115 V N 2.474 122.431 119.914 0.072 0.000 2.656 115 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 115 V C -0.416 175.726 176.094 0.079 0.000 1.051 115 V CA -0.874 61.470 62.300 0.074 0.000 0.893 115 V CB 2.161 33.986 31.823 0.002 0.000 0.999 115 V HN 0.943 nan 8.190 nan 0.000 0.426 116 S N 4.568 120.355 115.700 0.145 0.000 2.614 116 S HA 0.671 5.141 4.470 -0.000 0.000 0.288 116 S C -0.705 173.874 174.600 -0.035 0.000 1.137 116 S CA -0.363 57.881 58.200 0.073 0.000 0.992 116 S CB 1.866 65.278 63.200 0.353 0.000 1.026 116 S HN 0.742 nan 8.310 nan 0.000 0.486 117 I N 2.997 123.388 120.570 -0.297 0.000 2.412 117 I HA 0.637 4.807 4.170 -0.000 0.000 0.296 117 I C -1.798 173.973 176.117 -0.576 0.000 0.987 117 I CA -1.056 60.152 61.300 -0.154 0.000 1.180 117 I CB 0.755 38.831 38.000 0.126 0.000 1.340 117 I HN 0.544 nan 8.210 nan 0.000 0.455 118 F N 7.969 128.003 119.950 0.141 0.000 2.507 118 F HA 0.507 5.034 4.527 -0.000 0.000 0.328 118 F C -2.133 173.602 175.800 -0.110 0.000 1.136 118 F CA -2.213 55.783 58.000 -0.008 0.000 0.930 118 F CB 1.383 40.400 39.000 0.027 0.000 1.166 118 F HN 0.279 nan 8.300 nan 0.000 0.436 119 P HA 0.186 nan 4.420 nan 0.000 0.272 119 P C -2.653 174.528 177.300 -0.197 0.000 1.230 119 P CA -1.369 61.459 63.100 -0.453 0.000 0.788 119 P CB 0.266 31.489 31.700 -0.795 0.000 0.949 120 P HA -0.011 nan 4.420 nan 0.000 0.267 120 P C 0.262 177.454 177.300 -0.180 0.000 1.201 120 P CA 0.431 63.348 63.100 -0.306 0.000 0.775 120 P CB 0.179 31.511 31.700 -0.613 0.000 0.854 121 S N 0.897 116.518 115.700 -0.131 0.000 2.545 121 S HA 0.135 4.605 4.470 -0.000 0.000 0.275 121 S C 1.548 176.105 174.600 -0.071 0.000 1.299 121 S CA 0.090 58.243 58.200 -0.078 0.000 1.048 121 S CB 0.046 63.209 63.200 -0.062 0.000 0.938 121 S HN 0.493 nan 8.310 nan 0.000 0.496 122 S N 4.001 119.677 115.700 -0.040 0.000 2.370 122 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 122 S C 1.362 175.947 174.600 -0.025 0.000 1.033 122 S CA 1.440 59.627 58.200 -0.021 0.000 1.011 122 S CB -0.803 62.395 63.200 -0.004 0.000 0.852 122 S HN 0.880 nan 8.310 nan 0.000 0.457 123 E N 1.185 121.368 120.200 -0.027 0.000 2.130 123 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 123 E C 2.333 178.912 176.600 -0.035 0.000 0.998 123 E CA 1.454 57.839 56.400 -0.026 0.000 0.806 123 E CB -0.250 29.435 29.700 -0.025 0.000 0.738 123 E HN 0.755 nan 8.360 nan 0.000 0.459 124 Q N 0.656 120.426 119.800 -0.051 0.000 2.083 124 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 124 Q C 2.282 178.246 176.000 -0.060 0.000 0.969 124 Q CA 0.685 56.450 55.803 -0.064 0.000 0.838 124 Q CB 0.068 28.749 28.738 -0.094 0.000 0.900 124 Q HN 0.285 nan 8.270 nan 0.000 0.436 125 L N 0.177 121.363 121.223 -0.061 0.000 2.013 125 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 125 L C 2.485 179.347 176.870 -0.014 0.000 1.073 125 L CA 1.732 56.551 54.840 -0.036 0.000 0.753 125 L CB -0.900 41.152 42.059 -0.011 0.000 0.890 125 L HN 0.271 nan 8.230 nan 0.000 0.432 126 T N -1.457 113.090 114.554 -0.012 0.000 2.721 126 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 126 T C 1.967 176.662 174.700 -0.009 0.000 1.038 126 T CA 1.857 63.953 62.100 -0.006 0.000 1.145 126 T CB -0.233 68.630 68.868 -0.007 0.000 0.858 126 T HN 0.269 nan 8.240 nan 0.000 0.459 127 S N -0.807 114.883 115.700 -0.017 0.000 2.603 127 S HA 0.299 4.768 4.470 -0.000 0.000 0.220 127 S C 1.758 176.348 174.600 -0.017 0.000 0.967 127 S CA 0.889 59.078 58.200 -0.018 0.000 0.920 127 S CB -0.565 62.620 63.200 -0.025 0.000 0.773 127 S HN 0.769 nan 8.310 nan 0.000 0.529 128 G N -0.243 108.548 108.800 -0.015 0.000 2.258 128 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.233 128 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.233 128 G C 0.449 175.339 174.900 -0.018 0.000 1.006 128 G CA -0.005 45.090 45.100 -0.009 0.000 0.620 128 G HN 0.934 nan 8.290 nan 0.000 0.511 129 G N -0.551 108.225 108.800 -0.040 0.000 2.531 129 G HA2 0.842 4.802 3.960 -0.000 0.000 0.313 129 G HA3 0.842 4.802 3.960 -0.000 0.000 0.313 129 G C -0.215 174.617 174.900 -0.113 0.000 1.238 129 G CA 0.204 45.266 45.100 -0.063 0.000 0.994 129 G HN 1.789 nan 8.290 nan 0.000 0.493 130 A N -0.267 122.454 122.820 -0.165 0.000 2.512 130 A HA 0.634 4.954 4.320 -0.000 0.000 0.290 130 A C -0.551 176.838 177.584 -0.326 0.000 1.041 130 A CA -0.422 51.423 52.037 -0.320 0.000 0.911 130 A CB 0.893 19.609 19.000 -0.474 0.000 1.407 130 A HN 0.892 nan 8.150 nan 0.000 0.398 131 S N 0.940 116.455 115.700 -0.308 0.000 2.500 131 S HA 0.702 5.172 4.470 -0.000 0.000 0.301 131 S C -0.076 174.358 174.600 -0.278 0.000 1.092 131 S CA -0.631 57.402 58.200 -0.278 0.000 1.030 131 S CB 1.688 64.771 63.200 -0.195 0.000 1.031 131 S HN 1.371 nan 8.310 nan 0.000 0.483 132 V N 1.361 121.081 119.914 -0.324 0.000 2.427 132 V HA 0.728 4.847 4.120 -0.000 0.000 0.286 132 V C -0.249 175.833 176.094 -0.020 0.000 1.034 132 V CA -0.754 61.456 62.300 -0.150 0.000 0.893 132 V CB 0.975 32.668 31.823 -0.216 0.000 0.982 132 V HN 0.578 nan 8.190 nan 0.000 0.452 133 V N 3.599 123.625 119.914 0.187 0.000 2.581 133 V HA 0.573 4.692 4.120 -0.000 0.000 0.303 133 V C -0.143 176.101 176.094 0.249 0.000 1.041 133 V CA -0.369 62.008 62.300 0.128 0.000 0.907 133 V CB 1.849 33.585 31.823 -0.144 0.000 0.994 133 V HN 1.160 nan 8.190 nan 0.000 0.442 134 c N 5.294 123.936 118.600 0.070 0.000 2.482 134 c HA 0.786 5.356 4.570 -0.000 0.000 0.317 134 c C -1.128 172.858 174.090 -0.173 0.000 1.197 134 c CA -0.654 55.663 56.329 -0.020 0.000 1.432 134 c CB 0.389 42.785 42.510 -0.190 0.000 2.062 134 c HN 0.705 nan 8.230 nan 0.000 0.471 135 F N 5.536 125.595 119.950 0.181 0.000 2.467 135 F HA 0.674 5.201 4.527 -0.000 0.000 0.336 135 F C -0.236 175.628 175.800 0.108 0.000 1.123 135 F CA -0.736 57.348 58.000 0.141 0.000 0.964 135 F CB 1.532 40.635 39.000 0.171 0.000 1.136 135 F HN 0.268 nan 8.300 nan 0.000 0.447 136 L N 4.962 126.366 121.223 0.302 0.000 2.337 136 L HA 0.422 4.762 4.340 -0.000 0.000 0.269 136 L C -0.497 176.638 176.870 0.441 0.000 1.018 136 L CA -0.373 54.616 54.840 0.249 0.000 0.876 136 L CB 0.266 42.365 42.059 0.067 0.000 1.236 136 L HN 0.456 nan 8.230 nan 0.000 0.436 137 N N 1.514 120.412 118.700 0.331 0.000 2.482 137 N HA 0.279 5.019 4.740 -0.000 0.000 0.279 137 N C 0.009 175.653 175.510 0.223 0.000 1.182 137 N CA -0.793 52.407 53.050 0.250 0.000 0.969 137 N CB 0.714 39.274 38.487 0.122 0.000 1.201 137 N HN 0.388 nan 8.380 nan 0.000 0.523 138 N N -0.553 118.188 118.700 0.068 0.000 2.698 138 N HA -0.225 4.515 4.740 -0.000 0.000 0.258 138 N C -1.148 174.425 175.510 0.104 0.000 0.978 138 N CA 0.624 53.686 53.050 0.021 0.000 0.777 138 N CB -1.472 37.035 38.487 0.034 0.000 0.907 138 N HN 0.444 nan 8.380 nan 0.000 0.543 139 F N -1.856 118.168 119.950 0.124 0.000 2.541 139 F HA 0.847 5.374 4.527 -0.000 0.000 0.331 139 F C -0.212 175.769 175.800 0.302 0.000 1.057 139 F CA -1.545 56.505 58.000 0.083 0.000 0.975 139 F CB 1.235 40.136 39.000 -0.165 0.000 1.246 139 F HN 0.021 nan 8.300 nan 0.000 0.484 140 Y N 1.571 122.135 120.300 0.440 0.000 2.474 140 Y HA 0.433 4.983 4.550 -0.000 0.000 0.326 140 Y C -3.077 173.123 175.900 0.500 0.000 1.160 140 Y CA -2.415 55.953 58.100 0.446 0.000 1.056 140 Y CB 2.196 40.825 38.460 0.281 0.000 1.330 140 Y HN 0.575 nan 8.280 nan 0.000 0.447 141 P HA 0.059 nan 4.420 nan 0.000 0.272 141 P C 0.075 177.270 177.300 -0.176 0.000 1.223 141 P CA -0.046 62.533 63.100 -0.868 0.000 0.784 141 P CB 1.517 32.830 31.700 -0.645 0.000 0.923 142 K N 1.306 121.389 120.400 -0.529 0.000 2.144 142 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 142 K C 0.445 177.009 176.600 -0.059 0.000 1.047 142 K CA 1.476 57.428 56.287 -0.557 0.000 0.927 142 K CB -0.510 31.256 32.500 -1.224 0.000 0.716 142 K HN 0.437 nan 8.250 nan 0.000 0.454 143 D N 0.876 121.195 120.400 -0.136 0.000 2.412 143 D HA 0.096 4.736 4.640 -0.000 0.000 0.257 143 D C -0.702 175.590 176.300 -0.014 0.000 1.217 143 D CA 0.378 54.320 54.000 -0.097 0.000 0.897 143 D CB 0.209 40.914 40.800 -0.159 0.000 1.132 143 D HN 0.272 nan 8.370 nan 0.000 0.493 144 I N 3.047 123.633 120.570 0.028 0.000 2.994 144 I HA 0.356 4.526 4.170 -0.000 0.000 0.306 144 I C -1.464 174.663 176.117 0.018 0.000 1.195 144 I CA -1.027 60.285 61.300 0.020 0.000 1.001 144 I CB 2.007 39.917 38.000 -0.150 0.000 1.244 144 I HN 0.355 nan 8.210 nan 0.000 0.437 145 N N 5.052 123.747 118.700 -0.009 0.000 2.504 145 N HA 0.560 5.300 4.740 -0.000 0.000 0.280 145 N C -1.945 173.555 175.510 -0.017 0.000 1.052 145 N CA -0.460 52.593 53.050 0.005 0.000 0.887 145 N CB 1.630 40.111 38.487 -0.010 0.000 1.323 145 N HN 0.252 nan 8.380 nan 0.000 0.509 146 V N 2.953 122.870 119.914 0.005 0.000 2.513 146 V HA 0.516 4.636 4.120 -0.000 0.000 0.299 146 V C -0.369 175.705 176.094 -0.034 0.000 1.035 146 V CA -0.566 61.701 62.300 -0.054 0.000 0.889 146 V CB 1.611 33.388 31.823 -0.077 0.000 0.988 146 V HN 0.593 nan 8.190 nan 0.000 0.440 147 K N 2.982 123.326 120.400 -0.093 0.000 2.468 147 K HA 0.456 4.776 4.320 -0.000 0.000 0.252 147 K C -1.783 174.763 176.600 -0.090 0.000 0.932 147 K CA -0.529 55.743 56.287 -0.025 0.000 0.794 147 K CB 2.470 34.968 32.500 -0.004 0.000 1.241 147 K HN 0.566 nan 8.250 nan 0.000 0.428 148 W N 2.535 123.833 121.300 -0.003 0.000 2.338 148 W HA 0.312 4.972 4.660 -0.000 0.000 0.307 148 W C -0.012 176.493 176.519 -0.022 0.000 1.167 148 W CA -0.315 57.029 57.345 -0.002 0.000 1.208 148 W CB 1.067 30.538 29.460 0.018 0.000 1.228 148 W HN 0.166 nan 8.180 nan 0.000 0.499 149 K N 4.950 125.449 120.400 0.165 0.000 2.425 149 K HA 0.437 4.757 4.320 -0.000 0.000 0.259 149 K C -0.659 175.941 176.600 -0.000 0.000 0.978 149 K CA -0.609 55.706 56.287 0.046 0.000 0.883 149 K CB 1.257 33.743 32.500 -0.023 0.000 1.110 149 K HN 0.343 nan 8.250 nan 0.000 0.436 150 I N 3.851 124.371 120.570 -0.083 0.000 2.325 150 I HA -0.002 4.168 4.170 -0.000 0.000 0.291 150 I C 0.568 176.467 176.117 -0.362 0.000 1.019 150 I CA -0.110 61.007 61.300 -0.304 0.000 1.302 150 I CB 0.823 38.583 38.000 -0.401 0.000 1.401 150 I HN 0.757 nan 8.210 nan 0.000 0.485 151 D N 4.359 124.517 120.400 -0.404 0.000 4.590 151 D HA -0.270 4.370 4.640 -0.000 0.000 0.236 151 D C 1.200 177.395 176.300 -0.175 0.000 0.534 151 D CA 2.290 56.128 54.000 -0.270 0.000 1.368 151 D CB -0.879 39.787 40.800 -0.223 0.000 0.860 151 D HN 0.751 nan 8.370 nan 0.000 0.382 152 G N 0.097 108.808 108.800 -0.149 0.000 2.600 152 G HA2 0.291 4.251 3.960 -0.000 0.000 0.225 152 G HA3 0.291 4.251 3.960 -0.000 0.000 0.225 152 G C 0.483 175.332 174.900 -0.084 0.000 1.623 152 G CA 1.277 46.319 45.100 -0.097 0.000 0.903 152 G HN 0.690 nan 8.290 nan 0.000 0.574 153 S N -0.065 115.590 115.700 -0.075 0.000 2.617 153 S HA 0.222 4.692 4.470 -0.000 0.000 0.255 153 S C 0.209 174.786 174.600 -0.039 0.000 1.318 153 S CA -0.211 57.959 58.200 -0.050 0.000 0.978 153 S CB 1.146 64.323 63.200 -0.038 0.000 0.961 153 S HN 0.514 nan 8.310 nan 0.000 0.582 154 E N 0.081 120.275 120.200 -0.011 0.000 2.349 154 E HA 0.452 4.802 4.350 -0.000 0.000 0.262 154 E C -0.212 176.404 176.600 0.027 0.000 1.088 154 E CA -0.713 55.700 56.400 0.023 0.000 0.899 154 E CB 0.637 30.353 29.700 0.027 0.000 1.044 154 E HN 0.699 nan 8.360 nan 0.000 0.420 155 R N 1.193 121.732 120.500 0.065 0.000 2.710 155 R HA 0.225 4.565 4.340 -0.000 0.000 0.270 155 R C -0.849 175.498 176.300 0.077 0.000 1.021 155 R CA -0.606 55.524 56.100 0.050 0.000 0.889 155 R CB 1.021 31.334 30.300 0.022 0.000 1.243 155 R HN 0.481 nan 8.270 nan 0.000 0.464 156 Q N 0.872 120.701 119.800 0.049 0.000 1.989 156 Q HA 0.318 4.658 4.340 -0.000 0.000 0.215 156 Q C -1.117 174.894 176.000 0.018 0.000 0.809 156 Q CA -0.253 55.580 55.803 0.051 0.000 1.024 156 Q CB 0.662 29.441 28.738 0.068 0.000 1.236 156 Q HN 0.721 nan 8.270 nan 0.000 0.429 157 N N -0.221 118.479 118.700 0.001 0.000 2.420 157 N HA 0.405 5.145 4.740 -0.000 0.000 0.249 157 N C 0.132 175.619 175.510 -0.039 0.000 1.033 157 N CA 1.028 54.074 53.050 -0.007 0.000 0.944 157 N CB 1.450 39.939 38.487 0.004 0.000 1.113 157 N HN 0.363 nan 8.380 nan 0.000 0.502 158 G N 0.773 109.548 108.800 -0.041 0.000 2.140 158 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.211 158 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.211 158 G C -0.464 174.369 174.900 -0.111 0.000 1.013 158 G CA -0.374 44.684 45.100 -0.070 0.000 0.705 158 G HN 0.440 nan 8.290 nan 0.000 0.508 159 V N 1.271 121.140 119.914 -0.075 0.000 2.394 159 V HA 0.718 4.838 4.120 -0.000 0.000 0.282 159 V C 0.529 176.616 176.094 -0.011 0.000 1.031 159 V CA -0.489 61.768 62.300 -0.071 0.000 0.881 159 V CB 1.630 33.459 31.823 0.010 0.000 0.982 159 V HN 0.332 nan 8.190 nan 0.000 0.451 160 L N 5.537 126.745 121.223 -0.024 0.000 2.406 160 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 160 L C -0.648 176.190 176.870 -0.054 0.000 0.980 160 L CA -0.553 54.276 54.840 -0.019 0.000 0.831 160 L CB 2.051 44.090 42.059 -0.032 0.000 1.253 160 L HN 0.568 nan 8.230 nan 0.000 0.406 161 N N 1.385 120.019 118.700 -0.110 0.000 2.384 161 N HA 0.568 5.308 4.740 -0.000 0.000 0.301 161 N C -0.985 174.216 175.510 -0.517 0.000 1.133 161 N CA -0.467 52.362 53.050 -0.369 0.000 0.853 161 N CB 2.409 40.575 38.487 -0.534 0.000 1.241 161 N HN 0.437 nan 8.380 nan 0.000 0.502 162 S N 0.112 115.403 115.700 -0.682 0.000 2.540 162 S HA 0.630 5.099 4.470 -0.000 0.000 0.275 162 S C -1.852 172.467 174.600 -0.468 0.000 1.123 162 S CA -0.729 57.244 58.200 -0.379 0.000 0.907 162 S CB 0.834 63.968 63.200 -0.111 0.000 1.081 162 S HN 0.417 nan 8.310 nan 0.000 0.476 163 W N 3.018 124.396 121.300 0.129 0.000 2.702 163 W HA 0.356 5.016 4.660 -0.000 0.000 0.331 163 W C 0.192 176.788 176.519 0.127 0.000 1.049 163 W CA -0.725 56.712 57.345 0.153 0.000 1.230 163 W CB 1.650 31.208 29.460 0.163 0.000 1.408 163 W HN 0.773 nan 8.180 nan 0.000 0.492 164 T N -1.057 113.679 114.554 0.303 0.000 2.899 164 T HA 0.214 4.564 4.350 -0.000 0.000 0.284 164 T C 0.136 174.950 174.700 0.191 0.000 1.004 164 T CA -0.647 61.562 62.100 0.181 0.000 1.043 164 T CB 1.709 70.630 68.868 0.089 0.000 1.013 164 T HN 0.198 nan 8.240 nan 0.000 0.518 165 D N 0.780 121.245 120.400 0.107 0.000 2.371 165 D HA 0.036 4.676 4.640 -0.000 0.000 0.242 165 D C 0.425 176.676 176.300 -0.081 0.000 1.218 165 D CA -0.186 53.859 54.000 0.075 0.000 0.945 165 D CB 0.504 41.332 40.800 0.046 0.000 1.137 165 D HN 0.686 nan 8.370 nan 0.000 0.464 166 Q N 1.420 121.100 119.800 -0.199 0.000 2.244 166 Q HA -0.079 4.261 4.340 -0.000 0.000 0.278 166 Q C -0.196 175.631 176.000 -0.289 0.000 1.093 166 Q CA -0.107 55.365 55.803 -0.551 0.000 0.916 166 Q CB 0.405 28.882 28.738 -0.436 0.000 1.159 166 Q HN 0.288 nan 8.270 nan 0.000 0.384 167 D N 2.618 122.843 120.400 -0.292 0.000 2.531 167 D HA -0.085 4.555 4.640 -0.000 0.000 0.239 167 D C 0.566 176.786 176.300 -0.133 0.000 1.144 167 D CA 0.522 54.423 54.000 -0.165 0.000 0.869 167 D CB 0.910 41.620 40.800 -0.150 0.000 1.160 167 D HN 0.719 nan 8.370 nan 0.000 0.484 168 S N 3.187 118.835 115.700 -0.086 0.000 2.561 168 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 168 S C 1.492 176.058 174.600 -0.057 0.000 0.977 168 S CA 0.299 58.461 58.200 -0.064 0.000 0.926 168 S CB 0.325 63.500 63.200 -0.041 0.000 0.769 168 S HN 0.582 nan 8.310 nan 0.000 0.533 169 K N 1.782 122.145 120.400 -0.062 0.000 2.121 169 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 169 K C 1.159 177.724 176.600 -0.059 0.000 1.041 169 K CA 1.540 57.795 56.287 -0.052 0.000 0.969 169 K CB -0.034 32.439 32.500 -0.046 0.000 0.799 169 K HN 0.506 nan 8.250 nan 0.000 0.456 170 D N -1.633 118.723 120.400 -0.073 0.000 2.449 170 D HA 0.099 4.739 4.640 -0.000 0.000 0.210 170 D C -0.150 176.087 176.300 -0.105 0.000 1.094 170 D CA 0.007 53.961 54.000 -0.077 0.000 0.846 170 D CB 0.742 41.506 40.800 -0.061 0.000 1.003 170 D HN 0.029 nan 8.370 nan 0.000 0.504 171 S N -0.631 114.991 115.700 -0.129 0.000 3.672 171 S HA -0.148 4.322 4.470 -0.000 0.000 0.319 171 S C 0.261 174.765 174.600 -0.161 0.000 1.151 171 S CA 0.885 58.987 58.200 -0.163 0.000 0.911 171 S CB -2.377 60.738 63.200 -0.141 0.000 0.939 171 S HN 0.855 nan 8.310 nan 0.000 0.524 172 T N -1.422 113.025 114.554 -0.179 0.000 2.949 172 T HA 0.813 5.163 4.350 -0.000 0.000 0.287 172 T C -0.493 174.000 174.700 -0.346 0.000 1.034 172 T CA -0.703 61.351 62.100 -0.076 0.000 1.018 172 T CB 1.286 70.146 68.868 -0.014 0.000 1.135 172 T HN 0.125 nan 8.240 nan 0.000 0.532 173 Y N -0.464 119.625 120.300 -0.353 0.000 2.528 173 Y HA 0.709 5.259 4.550 -0.000 0.000 0.335 173 Y C 0.496 175.877 175.900 -0.865 0.000 1.093 173 Y CA -0.949 56.829 58.100 -0.537 0.000 1.134 173 Y CB 2.406 40.547 38.460 -0.533 0.000 1.253 173 Y HN 0.775 nan 8.280 nan 0.000 0.478 174 S N 2.446 118.022 115.700 -0.206 0.000 2.549 174 S HA 0.690 5.160 4.470 -0.000 0.000 0.280 174 S C -1.309 173.454 174.600 0.272 0.000 1.109 174 S CA -0.892 57.324 58.200 0.027 0.000 0.905 174 S CB 1.745 64.978 63.200 0.055 0.000 1.081 174 S HN 0.649 nan 8.310 nan 0.000 0.477 175 M N 2.599 122.433 119.600 0.390 0.000 2.326 175 M HA 0.542 5.022 4.480 -0.000 0.000 0.292 175 M C -1.273 175.067 176.300 0.067 0.000 1.081 175 M CA -0.322 55.059 55.300 0.135 0.000 0.919 175 M CB 1.910 34.631 32.600 0.202 0.000 1.634 175 M HN 0.638 nan 8.290 nan 0.000 0.451 176 S N 2.642 118.287 115.700 -0.092 0.000 2.475 176 S HA 0.687 5.157 4.470 -0.000 0.000 0.298 176 S C -1.118 173.374 174.600 -0.180 0.000 1.119 176 S CA -0.395 57.757 58.200 -0.080 0.000 1.085 176 S CB 1.585 64.773 63.200 -0.020 0.000 1.028 176 S HN 0.735 nan 8.310 nan 0.000 0.489 177 S N 3.139 118.778 115.700 -0.102 0.000 2.707 177 S HA 0.600 5.070 4.470 -0.000 0.000 0.303 177 S C -1.170 173.564 174.600 0.223 0.000 1.132 177 S CA -0.498 57.738 58.200 0.060 0.000 1.046 177 S CB 0.996 64.278 63.200 0.137 0.000 1.004 177 S HN 0.768 nan 8.310 nan 0.000 0.483 178 T N 5.356 119.959 114.554 0.082 0.000 2.791 178 T HA 0.436 4.786 4.350 -0.000 0.000 0.288 178 T C -0.762 173.789 174.700 -0.248 0.000 0.999 178 T CA -0.449 61.618 62.100 -0.054 0.000 0.952 178 T CB 0.986 69.792 68.868 -0.103 0.000 0.938 178 T HN 0.547 nan 8.240 nan 0.000 0.444 179 L N 4.196 125.038 121.223 -0.635 0.000 2.264 179 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 179 L C -0.318 176.264 176.870 -0.479 0.000 1.044 179 L CA 0.210 54.569 54.840 -0.801 0.000 0.807 179 L CB 0.760 41.880 42.059 -1.565 0.000 1.192 179 L HN 0.580 nan 8.230 nan 0.000 0.425 180 T N 6.657 121.033 114.554 -0.297 0.000 2.779 180 T HA 0.703 5.053 4.350 -0.000 0.000 0.280 180 T C -0.273 174.342 174.700 -0.141 0.000 0.987 180 T CA -0.407 61.570 62.100 -0.205 0.000 0.966 180 T CB 1.003 69.785 68.868 -0.144 0.000 0.933 180 T HN 0.508 nan 8.240 nan 0.000 0.442 181 L N 1.657 122.811 121.223 -0.116 0.000 2.303 181 L HA 0.673 5.012 4.340 -0.000 0.000 0.256 181 L C 0.866 177.726 176.870 -0.015 0.000 1.034 181 L CA -1.424 53.398 54.840 -0.031 0.000 0.832 181 L CB 2.012 44.101 42.059 0.050 0.000 1.403 181 L HN 0.668 nan 8.230 nan 0.000 0.419 182 T N -3.164 111.405 114.554 0.024 0.000 2.788 182 T HA 0.145 4.494 4.350 -0.000 0.000 0.287 182 T C 0.752 175.490 174.700 0.063 0.000 1.007 182 T CA -0.455 61.658 62.100 0.023 0.000 1.005 182 T CB 1.372 70.256 68.868 0.027 0.000 1.012 182 T HN 0.714 nan 8.240 nan 0.000 0.530 183 K N -0.109 120.325 120.400 0.057 0.000 2.148 183 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 183 K C 1.401 178.082 176.600 0.136 0.000 1.050 183 K CA 1.349 57.701 56.287 0.108 0.000 0.942 183 K CB -0.162 32.380 32.500 0.069 0.000 0.724 183 K HN 0.567 nan 8.250 nan 0.000 0.446 184 D N 0.605 121.052 120.400 0.078 0.000 2.162 184 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 184 D C 1.784 178.111 176.300 0.045 0.000 0.967 184 D CA 0.652 54.681 54.000 0.048 0.000 0.840 184 D CB 0.015 40.828 40.800 0.021 0.000 0.972 184 D HN 0.202 nan 8.370 nan 0.000 0.482 185 E N 0.279 120.524 120.200 0.075 0.000 2.051 185 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 185 E C 2.061 178.765 176.600 0.174 0.000 0.991 185 E CA 0.697 57.154 56.400 0.095 0.000 0.799 185 E CB -0.366 29.399 29.700 0.109 0.000 0.748 185 E HN 0.364 nan 8.360 nan 0.000 0.449 186 Y N 1.675 122.031 120.300 0.092 0.000 2.145 186 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 186 Y C 1.937 177.956 175.900 0.198 0.000 1.145 186 Y CA 2.009 60.206 58.100 0.161 0.000 1.148 186 Y CB -0.221 38.257 38.460 0.031 0.000 0.981 186 Y HN 0.047 nan 8.280 nan 0.000 0.507 187 E N -0.207 119.977 120.200 -0.026 0.000 2.472 187 E HA -0.106 4.244 4.350 -0.000 0.000 0.200 187 E C 1.586 178.094 176.600 -0.153 0.000 1.046 187 E CA 0.213 56.532 56.400 -0.134 0.000 0.871 187 E CB 0.001 29.697 29.700 -0.007 0.000 0.806 187 E HN 0.493 nan 8.360 nan 0.000 0.533 188 R N -0.027 120.348 120.500 -0.209 0.000 2.317 188 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 188 R C 0.101 176.055 176.300 -0.576 0.000 0.914 188 R CA 0.238 56.119 56.100 -0.366 0.000 1.060 188 R CB 0.342 30.385 30.300 -0.428 0.000 1.015 188 R HN 0.114 nan 8.270 nan 0.000 0.498 189 H N -1.097 117.909 119.070 -0.106 0.000 2.894 189 H HA 0.266 4.822 4.556 -0.000 0.000 0.368 189 H C -0.020 175.158 175.328 -0.250 0.000 1.181 189 H CA -0.797 55.132 56.048 -0.198 0.000 1.146 189 H CB 1.817 31.410 29.762 -0.282 0.000 1.839 189 H HN -0.094 nan 8.280 nan 0.000 0.557 190 N N -0.568 118.039 118.700 -0.156 0.000 2.606 190 N HA -0.010 4.730 4.740 -0.000 0.000 0.208 190 N C 0.183 175.539 175.510 -0.256 0.000 1.046 190 N CA 0.030 52.994 53.050 -0.145 0.000 0.891 190 N CB 0.540 38.978 38.487 -0.082 0.000 1.344 190 N HN 0.218 nan 8.380 nan 0.000 0.437 191 S N -0.423 115.032 115.700 -0.409 0.000 2.508 191 S HA 0.459 4.929 4.470 -0.000 0.000 0.284 191 S C -1.593 172.533 174.600 -0.789 0.000 1.192 191 S CA -0.448 57.489 58.200 -0.438 0.000 1.070 191 S CB 0.097 63.136 63.200 -0.269 0.000 1.004 191 S HN 0.191 nan 8.310 nan 0.000 0.493 192 Y N 1.996 122.018 120.300 -0.464 0.000 2.346 192 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 192 Y C 0.347 176.078 175.900 -0.282 0.000 0.985 192 Y CA -0.702 57.161 58.100 -0.396 0.000 1.112 192 Y CB 2.300 40.365 38.460 -0.659 0.000 1.170 192 Y HN 0.466 nan 8.280 nan 0.000 0.447 193 T N 2.264 116.849 114.554 0.051 0.000 2.876 193 T HA 0.308 4.657 4.350 -0.000 0.000 0.289 193 T C -1.347 173.235 174.700 -0.196 0.000 1.014 193 T CA -0.565 61.505 62.100 -0.050 0.000 0.986 193 T CB 1.450 70.269 68.868 -0.082 0.000 1.021 193 T HN 0.702 nan 8.240 nan 0.000 0.458 194 c N 3.573 121.955 118.600 -0.363 0.000 2.264 194 c HA 0.572 5.141 4.570 -0.000 0.000 0.322 194 c C 0.070 173.943 174.090 -0.362 0.000 1.210 194 c CA -0.493 55.439 56.329 -0.660 0.000 1.539 194 c CB -1.137 40.968 42.510 -0.674 0.000 2.167 194 c HN 0.983 nan 8.230 nan 0.000 0.463 195 E N 4.019 124.027 120.200 -0.320 0.000 2.145 195 E HA 0.671 5.021 4.350 -0.000 0.000 0.270 195 E C -0.678 175.820 176.600 -0.171 0.000 0.906 195 E CA -0.220 56.066 56.400 -0.189 0.000 0.761 195 E CB 1.477 31.100 29.700 -0.128 0.000 1.116 195 E HN 0.875 nan 8.360 nan 0.000 0.408 196 A N 3.415 126.153 122.820 -0.137 0.000 2.342 196 A HA 0.571 4.891 4.320 -0.000 0.000 0.323 196 A C -0.646 176.896 177.584 -0.070 0.000 1.125 196 A CA -0.619 51.348 52.037 -0.118 0.000 0.785 196 A CB 1.869 20.777 19.000 -0.153 0.000 1.221 196 A HN 0.541 nan 8.150 nan 0.000 0.463 197 T N 2.952 117.477 114.554 -0.049 0.000 2.842 197 T HA 0.427 4.777 4.350 -0.000 0.000 0.308 197 T C -0.591 174.112 174.700 0.006 0.000 1.041 197 T CA -0.090 61.996 62.100 -0.023 0.000 0.964 197 T CB -0.072 68.777 68.868 -0.031 0.000 0.972 197 T HN 0.692 nan 8.240 nan 0.000 0.460 198 H N 2.242 121.255 119.070 -0.096 0.000 2.771 198 H HA 0.328 4.884 4.556 -0.000 0.000 0.367 198 H C 0.940 176.236 175.328 -0.053 0.000 1.172 198 H CA -0.824 55.164 56.048 -0.100 0.000 1.186 198 H CB 1.900 31.584 29.762 -0.130 0.000 1.790 198 H HN 0.576 nan 8.280 nan 0.000 0.556 199 K N -0.089 120.029 120.400 -0.471 0.000 2.365 199 K HA -0.079 4.241 4.320 -0.000 0.000 0.199 199 K C 1.326 177.893 176.600 -0.055 0.000 1.045 199 K CA 1.618 57.766 56.287 -0.231 0.000 0.962 199 K CB -0.084 32.253 32.500 -0.271 0.000 0.759 199 K HN 0.498 nan 8.250 nan 0.000 0.469 200 T N -2.058 112.555 114.554 0.099 0.000 3.035 200 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 200 T C 0.880 175.637 174.700 0.095 0.000 1.109 200 T CA 0.491 62.684 62.100 0.156 0.000 1.119 200 T CB 0.037 69.065 68.868 0.267 0.000 0.900 200 T HN 0.154 nan 8.240 nan 0.000 0.503 201 S N 1.021 116.767 115.700 0.077 0.000 2.561 201 S HA 0.440 4.910 4.470 -0.000 0.000 0.303 201 S C 0.959 175.570 174.600 0.018 0.000 1.110 201 S CA -0.325 57.900 58.200 0.043 0.000 1.034 201 S CB 1.582 64.806 63.200 0.040 0.000 1.010 201 S HN 0.439 nan 8.310 nan 0.000 0.482 202 T N 1.203 115.762 114.554 0.010 0.000 3.160 202 T HA 0.203 4.553 4.350 -0.000 0.000 0.257 202 T C 0.508 175.206 174.700 -0.003 0.000 1.147 202 T CA 0.061 62.160 62.100 -0.000 0.000 1.064 202 T CB -0.155 68.713 68.868 -0.000 0.000 0.949 202 T HN 0.319 nan 8.240 nan 0.000 0.526 203 S N 2.900 118.600 115.700 -0.000 0.000 2.500 203 S HA 0.536 5.006 4.470 -0.000 0.000 0.301 203 S C -2.729 171.865 174.600 -0.009 0.000 1.092 203 S CA -1.379 56.818 58.200 -0.006 0.000 1.030 203 S CB 1.849 65.046 63.200 -0.004 0.000 1.031 203 S HN 0.231 nan 8.310 nan 0.000 0.483 204 P HA 0.107 nan 4.420 nan 0.000 0.264 204 P C -0.894 176.388 177.300 -0.031 0.000 1.193 204 P CA 0.087 63.171 63.100 -0.028 0.000 0.763 204 P CB 0.190 31.870 31.700 -0.034 0.000 0.810 205 I N 3.882 124.429 120.570 -0.039 0.000 2.337 205 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 205 I C 0.767 176.846 176.117 -0.064 0.000 1.046 205 I CA -0.670 60.604 61.300 -0.043 0.000 1.324 205 I CB 0.984 38.955 38.000 -0.048 0.000 1.409 205 I HN 0.156 nan 8.210 nan 0.000 0.494 206 V N 3.739 123.621 119.914 -0.054 0.000 2.769 206 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 206 V C -0.498 175.564 176.094 -0.053 0.000 1.061 206 V CA -0.755 61.505 62.300 -0.067 0.000 0.931 206 V CB 2.241 34.029 31.823 -0.058 0.000 1.010 206 V HN 0.582 nan 8.190 nan 0.000 0.433 207 K N 2.721 123.082 120.400 -0.065 0.000 2.731 207 K HA 0.508 4.827 4.320 -0.000 0.000 0.257 207 K C -0.797 175.790 176.600 -0.022 0.000 1.032 207 K CA -0.003 56.262 56.287 -0.037 0.000 0.983 207 K CB 1.949 34.423 32.500 -0.042 0.000 1.248 207 K HN 1.158 nan 8.250 nan 0.000 0.484 208 S N 1.289 116.995 115.700 0.010 0.000 2.751 208 S HA 0.895 5.365 4.470 -0.000 0.000 0.310 208 S C -0.482 174.201 174.600 0.140 0.000 1.128 208 S CA -0.802 57.410 58.200 0.020 0.000 0.931 208 S CB 1.548 64.717 63.200 -0.052 0.000 1.177 208 S HN 0.404 nan 8.310 nan 0.000 0.530 209 F N -0.800 119.207 119.950 0.094 0.000 2.628 209 F HA 0.665 5.192 4.527 -0.000 0.000 0.309 209 F C -1.246 174.638 175.800 0.141 0.000 1.108 209 F CA -0.981 57.078 58.000 0.098 0.000 0.971 209 F CB 0.981 40.041 39.000 0.100 0.000 1.279 209 F HN 0.654 nan 8.300 nan 0.000 0.441 210 N N 1.602 120.482 118.700 0.301 0.000 2.477 210 N HA 0.417 5.156 4.740 -0.000 0.000 0.284 210 N C -0.873 174.876 175.510 0.398 0.000 1.182 210 N CA -0.705 52.461 53.050 0.192 0.000 0.949 210 N CB 2.013 40.554 38.487 0.090 0.000 1.204 210 N HN 0.839 nan 8.380 nan 0.000 0.526 211 R N 1.929 122.604 120.500 0.292 0.000 3.701 211 R HA 0.305 4.645 4.340 -0.000 0.000 0.210 211 R C -0.607 175.787 176.300 0.157 0.000 1.598 211 R CA -0.043 56.225 56.100 0.280 0.000 1.427 211 R CB -0.376 30.040 30.300 0.194 0.000 1.339 211 R HN 0.480 nan 8.270 nan 0.000 0.720 212 N N 0.000 118.790 118.700 0.150 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 212 N CA 0.000 53.106 53.050 0.093 0.000 0.885 212 N CB 0.000 38.529 38.487 0.071 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667