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 1hds_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAANKSNV KAAWGKVGGN APAYGAQALQ RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQQKAHGQ KVANALTKAQ GHLNDLPGTL SNLSNLHAHK LRVNPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPTNFTPA VHANLNKFLA NDSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 1.770 123.000 121.223 0.012 0.000 4.149 2 L HA -0.060 4.281 4.340 0.001 0.000 0.325 2 L C 0.817 177.695 176.870 0.012 0.000 1.180 2 L CA 1.463 56.318 54.840 0.024 0.000 1.130 2 L CB -1.001 41.085 42.059 0.045 0.000 1.643 2 L HN 0.553 nan 8.230 nan 0.000 0.369 3 S N 1.171 116.876 115.700 0.009 0.000 2.578 3 S HA 0.615 5.086 4.470 0.001 0.000 0.301 3 S C 1.167 175.765 174.600 -0.004 0.000 1.091 3 S CA -0.078 58.123 58.200 0.001 0.000 1.032 3 S CB 1.910 65.109 63.200 -0.001 0.000 1.064 3 S HN 0.620 nan 8.310 nan 0.000 0.508 4 A N 2.812 125.630 122.820 -0.004 0.000 2.131 4 A HA 0.058 4.379 4.320 0.001 0.000 0.220 4 A C 1.932 179.506 177.584 -0.016 0.000 1.158 4 A CA 1.937 53.967 52.037 -0.011 0.000 0.665 4 A CB -0.808 18.187 19.000 -0.007 0.000 0.795 4 A HN 0.994 nan 8.150 nan 0.000 0.460 5 A N -0.596 122.214 122.820 -0.016 0.000 1.997 5 A HA 0.010 4.331 4.320 0.001 0.000 0.212 5 A C 1.737 179.302 177.584 -0.032 0.000 1.178 5 A CA 0.786 52.810 52.037 -0.022 0.000 0.698 5 A CB -0.395 18.593 19.000 -0.020 0.000 0.842 5 A HN 0.485 nan 8.150 nan 0.000 0.458 6 N N 0.884 119.568 118.700 -0.027 0.000 1.870 6 N HA -0.306 4.435 4.740 0.001 0.000 0.142 6 N C 1.505 176.983 175.510 -0.053 0.000 0.637 6 N CA 2.083 55.118 53.050 -0.023 0.000 0.828 6 N CB -0.441 38.045 38.487 -0.002 0.000 0.846 6 N HN 0.264 nan 8.380 nan 0.000 1.221 7 K N 0.805 121.174 120.400 -0.052 0.000 2.015 7 K HA -0.026 4.295 4.320 0.001 0.000 0.216 7 K C 1.521 178.066 176.600 -0.091 0.000 1.052 7 K CA 1.004 57.246 56.287 -0.074 0.000 0.937 7 K CB -0.915 31.562 32.500 -0.038 0.000 0.719 7 K HN 0.153 nan 8.250 nan 0.000 0.446 8 S N 1.774 117.435 115.700 -0.065 0.000 2.815 8 S HA 0.102 4.572 4.470 0.001 0.000 0.254 8 S C 1.031 175.599 174.600 -0.053 0.000 1.197 8 S CA -0.287 57.884 58.200 -0.048 0.000 1.216 8 S CB -0.223 62.957 63.200 -0.033 0.000 0.871 8 S HN 0.204 nan 8.310 nan 0.000 0.473 9 N N 1.348 120.014 118.700 -0.058 0.000 2.106 9 N HA -0.077 4.663 4.740 0.001 0.000 0.188 9 N C 1.795 177.257 175.510 -0.079 0.000 1.029 9 N CA 0.968 53.981 53.050 -0.061 0.000 0.848 9 N CB -0.195 38.255 38.487 -0.063 0.000 1.007 9 N HN 0.245 nan 8.380 nan 0.000 0.423 10 V N 2.507 122.346 119.914 -0.125 0.000 2.218 10 V HA -0.332 3.789 4.120 0.001 0.000 0.251 10 V C 2.500 178.482 176.094 -0.187 0.000 1.057 10 V CA 2.577 64.712 62.300 -0.274 0.000 1.022 10 V CB -0.681 30.823 31.823 -0.532 0.000 0.645 10 V HN 0.524 nan 8.190 nan 0.000 0.451 11 K N 0.983 121.290 120.400 -0.155 0.000 2.076 11 K HA 0.083 4.404 4.320 0.001 0.000 0.204 11 K C 2.182 178.781 176.600 -0.001 0.000 1.051 11 K CA 1.336 57.573 56.287 -0.083 0.000 0.949 11 K CB -0.565 31.862 32.500 -0.122 0.000 0.726 11 K HN 0.297 nan 8.250 nan 0.000 0.443 12 A N 1.975 124.776 122.820 -0.031 0.000 1.940 12 A HA -0.229 4.092 4.320 0.001 0.000 0.221 12 A C 2.440 180.028 177.584 0.006 0.000 1.190 12 A CA 2.248 54.279 52.037 -0.010 0.000 0.647 12 A CB -1.205 17.785 19.000 -0.018 0.000 0.821 12 A HN 0.590 nan 8.150 nan 0.000 0.457 13 A N -1.234 121.599 122.820 0.022 0.000 1.908 13 A HA -0.238 4.083 4.320 0.001 0.000 0.211 13 A C 1.899 179.514 177.584 0.051 0.000 1.225 13 A CA 1.537 53.613 52.037 0.064 0.000 0.689 13 A CB -1.569 17.496 19.000 0.108 0.000 0.843 13 A HN 0.776 nan 8.150 nan 0.000 0.472 14 W N -0.824 120.433 121.300 -0.071 0.000 2.270 14 W HA -0.366 4.295 4.660 0.001 0.000 0.359 14 W C 2.224 178.712 176.519 -0.052 0.000 1.552 14 W CA 2.153 59.446 57.345 -0.087 0.000 1.537 14 W CB -1.261 28.098 29.460 -0.168 0.000 1.016 14 W HN 0.602 nan 8.180 nan 0.000 0.470 15 G N 0.309 109.115 108.800 0.010 0.000 3.148 15 G HA2 -0.276 3.685 3.960 0.001 0.000 0.215 15 G HA3 -0.276 3.685 3.960 0.001 0.000 0.215 15 G C 1.057 175.927 174.900 -0.050 0.000 1.118 15 G CA 1.611 46.704 45.100 -0.012 0.000 0.700 15 G HN 0.498 nan 8.290 nan 0.000 0.627 16 K N -1.941 118.419 120.400 -0.066 0.000 2.614 16 K HA 0.058 4.379 4.320 0.001 0.000 0.183 16 K C 1.706 178.272 176.600 -0.056 0.000 1.792 16 K CA 0.511 56.772 56.287 -0.043 0.000 1.211 16 K CB -0.217 32.276 32.500 -0.011 0.000 1.735 16 K HN 0.160 nan 8.250 nan 0.000 0.587 17 V N 1.632 121.457 119.914 -0.148 0.000 2.270 17 V HA 0.045 4.166 4.120 0.001 0.000 0.218 17 V C 1.676 177.632 176.094 -0.229 0.000 0.997 17 V CA 1.655 63.805 62.300 -0.251 0.000 1.019 17 V CB -1.549 29.959 31.823 -0.526 0.000 0.657 17 V HN 0.588 nan 8.190 nan 0.000 0.470 18 G N -0.160 108.501 108.800 -0.232 0.000 2.554 18 G HA2 -0.078 3.883 3.960 0.001 0.000 0.253 18 G HA3 -0.078 3.883 3.960 0.001 0.000 0.253 18 G C 0.721 175.510 174.900 -0.185 0.000 1.172 18 G CA 0.094 45.102 45.100 -0.153 0.000 0.950 18 G HN 1.531 nan 8.290 nan 0.000 0.557 19 G N 0.020 108.719 108.800 -0.169 0.000 3.233 19 G HA2 0.381 4.342 3.960 0.001 0.000 0.234 19 G HA3 0.381 4.342 3.960 0.001 0.000 0.234 19 G C 1.001 175.765 174.900 -0.226 0.000 1.137 19 G CA 1.265 46.276 45.100 -0.147 0.000 0.763 19 G HN 0.571 nan 8.290 nan 0.000 0.549 20 N N 0.333 118.807 118.700 -0.376 0.000 2.402 20 N HA 0.154 4.895 4.740 0.001 0.000 0.174 20 N C 2.451 177.411 175.510 -0.916 0.000 1.027 20 N CA 0.770 53.419 53.050 -0.669 0.000 0.891 20 N CB 0.159 38.270 38.487 -0.625 0.000 1.016 20 N HN 0.190 nan 8.380 nan 0.000 0.439 21 A N 1.580 124.057 122.820 -0.571 0.000 1.883 21 A HA -0.049 4.272 4.320 0.001 0.000 0.217 21 A C -0.329 177.086 177.584 -0.280 0.000 1.186 21 A CA 1.368 53.171 52.037 -0.389 0.000 0.624 21 A CB -1.518 17.376 19.000 -0.177 0.000 0.822 21 A HN 0.139 nan 8.150 nan 0.000 0.444 22 P HA -0.202 nan 4.420 nan 0.000 0.217 22 P C 1.597 178.808 177.300 -0.149 0.000 1.148 22 P CA 2.243 65.249 63.100 -0.156 0.000 0.834 22 P CB -0.050 31.555 31.700 -0.157 0.000 0.783 23 A N -2.391 120.295 122.820 -0.224 0.000 1.871 23 A HA -0.062 4.259 4.320 0.001 0.000 0.211 23 A C 1.770 179.282 177.584 -0.119 0.000 1.207 23 A CA 1.038 52.935 52.037 -0.233 0.000 0.620 23 A CB -1.201 17.570 19.000 -0.381 0.000 0.860 23 A HN 0.080 nan 8.150 nan 0.000 0.450 24 Y N -0.650 119.587 120.300 -0.104 0.000 2.226 24 Y HA 0.350 4.901 4.550 0.001 0.000 0.281 24 Y C 2.676 178.562 175.900 -0.023 0.000 1.107 24 Y CA -0.484 57.573 58.100 -0.073 0.000 1.109 24 Y CB -1.681 36.697 38.460 -0.137 0.000 1.047 24 Y HN 0.212 nan 8.280 nan 0.000 0.494 25 G N 1.146 109.984 108.800 0.063 0.000 2.859 25 G HA2 -0.425 3.536 3.960 0.001 0.000 0.236 25 G HA3 -0.425 3.536 3.960 0.001 0.000 0.236 25 G C 1.853 176.754 174.900 0.002 0.000 1.207 25 G CA 2.542 47.662 45.100 0.034 0.000 0.769 25 G HN 0.642 nan 8.290 nan 0.000 0.674 26 A N 0.375 123.187 122.820 -0.013 0.000 2.234 26 A HA 0.036 4.356 4.320 0.001 0.000 0.216 26 A C 2.275 179.885 177.584 0.044 0.000 1.167 26 A CA 2.309 54.349 52.037 0.004 0.000 0.698 26 A CB -0.361 18.630 19.000 -0.015 0.000 0.779 26 A HN 0.737 nan 8.150 nan 0.000 0.475 27 Q N -1.033 118.818 119.800 0.085 0.000 2.259 27 Q HA 0.377 4.717 4.340 0.001 0.000 0.201 27 Q C 1.828 177.874 176.000 0.077 0.000 0.938 27 Q CA 1.320 57.192 55.803 0.116 0.000 0.872 27 Q CB -0.956 27.883 28.738 0.167 0.000 0.971 27 Q HN 0.335 nan 8.270 nan 0.000 0.494 28 A N 1.613 124.469 122.820 0.061 0.000 1.944 28 A HA -0.190 4.131 4.320 0.001 0.000 0.222 28 A C 1.839 179.414 177.584 -0.016 0.000 1.237 28 A CA 2.959 55.017 52.037 0.035 0.000 0.668 28 A CB -0.598 18.421 19.000 0.032 0.000 0.830 28 A HN 0.790 nan 8.150 nan 0.000 0.471 29 L N -5.353 115.825 121.223 -0.076 0.000 1.462 29 L HA 0.033 4.373 4.340 0.001 0.000 0.064 29 L C 1.789 178.579 176.870 -0.134 0.000 1.616 29 L CA 1.166 55.837 54.840 -0.282 0.000 1.045 29 L CB -0.843 41.012 42.059 -0.340 0.000 2.016 29 L HN 0.286 nan 8.230 nan 0.000 0.421 30 Q N 1.236 121.079 119.800 0.072 0.000 2.226 30 Q HA -0.287 4.054 4.340 0.001 0.000 0.220 30 Q C 1.565 177.651 176.000 0.143 0.000 1.037 30 Q CA 3.881 59.760 55.803 0.127 0.000 0.940 30 Q CB -0.010 28.789 28.738 0.103 0.000 1.037 30 Q HN 0.714 nan 8.270 nan 0.000 0.420 31 R N -3.329 117.234 120.500 0.104 0.000 2.281 31 R HA -0.036 4.305 4.340 0.001 0.000 0.028 31 R C 1.721 178.063 176.300 0.070 0.000 0.822 31 R CA 0.896 57.041 56.100 0.076 0.000 3.412 31 R CB -1.480 28.866 30.300 0.076 0.000 0.774 31 R HN 0.499 nan 8.270 nan 0.000 0.569 32 M N 1.290 120.827 119.600 -0.105 0.000 2.541 32 M HA 0.146 4.627 4.480 0.001 0.000 0.252 32 M C 1.221 177.565 176.300 0.073 0.000 1.125 32 M CA 1.129 56.454 55.300 0.041 0.000 1.091 32 M CB -0.221 32.398 32.600 0.031 0.000 1.420 32 M HN 0.130 nan 8.290 nan 0.000 0.486 33 F N 1.902 121.903 119.950 0.085 0.000 2.147 33 F HA -0.168 4.360 4.527 0.001 0.000 0.301 33 F C 1.443 177.270 175.800 0.044 0.000 1.084 33 F CA 1.261 59.291 58.000 0.051 0.000 1.268 33 F CB -0.987 38.033 39.000 0.033 0.000 1.009 33 F HN 0.227 nan 8.300 nan 0.000 0.486 34 L N -1.430 119.893 121.223 0.168 0.000 2.993 34 L HA 0.360 4.700 4.340 0.001 0.000 0.264 34 L C 1.542 178.426 176.870 0.023 0.000 1.154 34 L CA 0.534 55.437 54.840 0.105 0.000 0.972 34 L CB 0.081 42.221 42.059 0.134 0.000 1.373 34 L HN 0.127 nan 8.230 nan 0.000 0.564 35 S N -1.257 114.452 115.700 0.015 0.000 2.604 35 S HA 0.317 4.787 4.470 0.001 0.000 0.235 35 S C 0.461 174.775 174.600 -0.476 0.000 1.043 35 S CA -0.221 57.837 58.200 -0.236 0.000 0.997 35 S CB -0.097 62.904 63.200 -0.331 0.000 0.956 35 S HN 0.209 nan 8.310 nan 0.000 0.535 36 F N 1.445 121.426 119.950 0.052 0.000 2.818 36 F HA 0.519 5.047 4.527 0.001 0.000 0.369 36 F C -2.108 173.742 175.800 0.083 0.000 1.327 36 F CA -2.328 55.701 58.000 0.049 0.000 1.211 36 F CB 0.597 39.612 39.000 0.025 0.000 1.036 36 F HN -0.003 nan 8.300 nan 0.000 0.510 37 P HA -0.297 nan 4.420 nan 0.000 0.229 37 P C 1.971 179.375 177.300 0.174 0.000 1.152 37 P CA 2.218 65.409 63.100 0.152 0.000 0.915 37 P CB 0.085 31.841 31.700 0.095 0.000 0.784 38 T N -1.992 112.657 114.554 0.158 0.000 2.822 38 T HA -0.202 4.149 4.350 0.001 0.000 0.270 38 T C 1.799 176.645 174.700 0.243 0.000 1.064 38 T CA 1.967 64.161 62.100 0.157 0.000 1.131 38 T CB -0.961 67.990 68.868 0.138 0.000 0.858 38 T HN 0.295 nan 8.240 nan 0.000 0.483 39 T N 0.611 115.354 114.554 0.316 0.000 2.720 39 T HA -0.145 4.206 4.350 0.001 0.000 0.268 39 T C 1.665 176.721 174.700 0.592 0.000 1.037 39 T CA 1.304 63.672 62.100 0.447 0.000 1.144 39 T CB -0.268 68.779 68.868 0.299 0.000 0.864 39 T HN 0.169 nan 8.240 nan 0.000 0.444 40 K N 1.460 122.187 120.400 0.544 0.000 2.678 40 K HA 0.010 4.330 4.320 0.001 0.000 0.194 40 K C 1.688 178.424 176.600 0.228 0.000 1.031 40 K CA 1.152 57.667 56.287 0.380 0.000 0.961 40 K CB -0.595 32.031 32.500 0.211 0.000 0.793 40 K HN 0.627 nan 8.250 nan 0.000 0.492 41 T N -3.310 111.314 114.554 0.118 0.000 2.971 41 T HA 0.062 4.413 4.350 0.001 0.000 0.252 41 T C 1.186 175.759 174.700 -0.212 0.000 1.022 41 T CA -0.250 61.823 62.100 -0.045 0.000 0.980 41 T CB -0.270 68.484 68.868 -0.191 0.000 1.044 41 T HN 0.075 nan 8.240 nan 0.000 0.501 42 Y N 1.900 122.093 120.300 -0.178 0.000 2.172 42 Y HA -0.160 4.391 4.550 0.001 0.000 0.280 42 Y C 0.649 176.084 175.900 -0.776 0.000 1.209 42 Y CA 1.009 58.758 58.100 -0.585 0.000 1.171 42 Y CB -0.880 37.063 38.460 -0.860 0.000 0.965 42 Y HN 0.268 nan 8.280 nan 0.000 0.520 43 F N -0.122 119.764 119.950 -0.107 0.000 2.530 43 F HA 0.365 4.892 4.527 0.001 0.000 0.318 43 F C -1.667 173.563 175.800 -0.951 0.000 1.356 43 F CA -4.064 53.446 58.000 -0.816 0.000 1.135 43 F CB -0.317 38.077 39.000 -1.010 0.000 1.315 43 F HN -0.168 nan 8.300 nan 0.000 0.549 44 P HA -0.313 nan 4.420 nan 0.000 0.222 44 P C 1.211 178.560 177.300 0.080 0.000 1.159 44 P CA 2.566 65.762 63.100 0.159 0.000 0.920 44 P CB -0.274 31.509 31.700 0.137 0.000 0.793 45 H N -2.373 116.693 119.070 -0.005 0.000 2.489 45 H HA 0.091 4.648 4.556 0.001 0.000 0.295 45 H C 0.550 176.014 175.328 0.226 0.000 1.082 45 H CA 0.163 56.264 56.048 0.090 0.000 1.295 45 H CB -0.869 28.971 29.762 0.130 0.000 1.380 45 H HN 0.223 nan 8.280 nan 0.000 0.548 46 F N 1.115 120.969 119.950 -0.161 0.000 3.361 46 F HA 0.055 4.583 4.527 0.001 0.000 0.390 46 F C -0.634 175.028 175.800 -0.230 0.000 1.251 46 F CA -1.407 56.442 58.000 -0.253 0.000 1.260 46 F CB 0.990 39.763 39.000 -0.379 0.000 1.847 46 F HN -0.009 nan 8.300 nan 0.000 0.673 47 D N 4.344 124.767 120.400 0.038 0.000 6.435 47 D HA -0.135 4.506 4.640 0.001 0.000 0.244 47 D C 0.357 176.614 176.300 -0.071 0.000 1.568 47 D CA 0.608 54.600 54.000 -0.014 0.000 1.065 47 D CB 0.245 41.034 40.800 -0.019 0.000 1.497 47 D HN 0.474 nan 8.370 nan 0.000 0.866 48 L N 2.927 124.076 121.223 -0.123 0.000 2.888 48 L HA 0.096 4.437 4.340 0.001 0.000 0.237 48 L C 1.781 178.558 176.870 -0.155 0.000 1.288 48 L CA -0.341 54.392 54.840 -0.178 0.000 1.110 48 L CB -0.937 40.879 42.059 -0.406 0.000 1.441 48 L HN 0.476 nan 8.230 nan 0.000 0.474 49 S N 0.877 116.527 115.700 -0.082 0.000 4.006 49 S HA -0.492 3.979 4.470 0.001 0.000 0.537 49 S C 1.171 175.763 174.600 -0.014 0.000 0.960 49 S CA 2.592 60.787 58.200 -0.009 0.000 3.417 49 S CB -0.496 62.731 63.200 0.046 0.000 2.317 49 S HN 0.842 nan 8.310 nan 0.000 0.469 50 H N -1.079 117.998 119.070 0.012 0.000 1.478 50 H HA -0.209 4.348 4.556 0.001 0.000 0.090 50 H C 0.490 175.834 175.328 0.027 0.000 0.622 50 H CA 1.598 57.659 56.048 0.023 0.000 1.898 50 H CB -1.595 28.178 29.762 0.019 0.000 2.253 50 H HN 1.028 nan 8.280 nan 0.000 0.961 51 G N 0.768 109.664 108.800 0.160 0.000 2.607 51 G HA2 0.463 4.424 3.960 0.001 0.000 0.332 51 G HA3 0.463 4.424 3.960 0.001 0.000 0.332 51 G C -0.816 174.112 174.900 0.046 0.000 1.046 51 G CA 0.369 45.522 45.100 0.089 0.000 1.099 51 G HN 0.654 nan 8.290 nan 0.000 0.451 52 S N 1.709 117.418 115.700 0.015 0.000 2.530 52 S HA 0.515 4.986 4.470 0.001 0.000 0.322 52 S C 1.289 175.862 174.600 -0.045 0.000 1.085 52 S CA 0.086 58.277 58.200 -0.016 0.000 1.096 52 S CB 1.645 64.837 63.200 -0.014 0.000 0.988 52 S HN 1.072 nan 8.310 nan 0.000 0.466 53 A N 3.065 125.868 122.820 -0.029 0.000 2.310 53 A HA -0.180 4.141 4.320 0.001 0.000 0.216 53 A C 2.004 179.543 177.584 -0.075 0.000 1.197 53 A CA 1.783 53.798 52.037 -0.037 0.000 0.690 53 A CB -0.802 18.189 19.000 -0.015 0.000 0.779 53 A HN 0.961 nan 8.150 nan 0.000 0.496 54 Q N -1.151 118.573 119.800 -0.127 0.000 1.990 54 Q HA -0.241 4.099 4.340 0.001 0.000 0.200 54 Q C 2.166 178.000 176.000 -0.277 0.000 0.980 54 Q CA 1.765 57.426 55.803 -0.237 0.000 0.832 54 Q CB -0.183 28.414 28.738 -0.234 0.000 0.897 54 Q HN 0.650 nan 8.270 nan 0.000 0.427 55 Q N -0.064 119.588 119.800 -0.247 0.000 2.291 55 Q HA -0.158 4.182 4.340 0.001 0.000 0.206 55 Q C 1.535 177.504 176.000 -0.053 0.000 0.976 55 Q CA 1.209 56.917 55.803 -0.158 0.000 0.875 55 Q CB 0.215 28.935 28.738 -0.031 0.000 0.927 55 Q HN 0.095 nan 8.270 nan 0.000 0.450 56 K N -0.481 119.890 120.400 -0.048 0.000 1.991 56 K HA 0.030 4.351 4.320 0.001 0.000 0.207 56 K C 1.727 178.313 176.600 -0.024 0.000 1.045 56 K CA 1.520 57.786 56.287 -0.034 0.000 0.937 56 K CB -0.934 31.544 32.500 -0.038 0.000 0.720 56 K HN 0.214 nan 8.250 nan 0.000 0.438 57 A N 0.165 122.980 122.820 -0.008 0.000 1.831 57 A HA -0.119 4.201 4.320 0.001 0.000 0.213 57 A C 2.121 179.737 177.584 0.053 0.000 1.223 57 A CA 1.563 53.616 52.037 0.028 0.000 0.604 57 A CB -1.163 17.843 19.000 0.011 0.000 0.878 57 A HN 0.419 nan 8.150 nan 0.000 0.450 58 H N -0.087 118.982 119.070 -0.002 0.000 2.272 58 H HA -0.194 4.362 4.556 0.001 0.000 0.289 58 H C 2.179 177.552 175.328 0.075 0.000 1.100 58 H CA 2.290 58.383 56.048 0.075 0.000 1.209 58 H CB -0.775 29.104 29.762 0.195 0.000 1.348 58 H HN 0.392 nan 8.280 nan 0.000 0.481 59 G N 0.200 108.912 108.800 -0.147 0.000 2.402 59 G HA2 -0.292 3.669 3.960 0.001 0.000 0.216 59 G HA3 -0.292 3.669 3.960 0.001 0.000 0.216 59 G C 1.548 176.392 174.900 -0.093 0.000 1.162 59 G CA 0.802 45.826 45.100 -0.127 0.000 0.777 59 G HN 0.627 nan 8.290 nan 0.000 0.539 60 Q N 1.470 121.235 119.800 -0.058 0.000 2.045 60 Q HA -0.322 4.019 4.340 0.001 0.000 0.215 60 Q C 2.219 178.221 176.000 0.003 0.000 1.026 60 Q CA 2.615 58.407 55.803 -0.018 0.000 0.885 60 Q CB -0.593 28.145 28.738 0.000 0.000 0.984 60 Q HN 0.482 nan 8.270 nan 0.000 0.414 61 K N 0.083 120.480 120.400 -0.005 0.000 2.025 61 K HA -0.009 4.312 4.320 0.001 0.000 0.207 61 K C 2.425 179.046 176.600 0.034 0.000 1.049 61 K CA 1.189 57.494 56.287 0.031 0.000 0.933 61 K CB -1.134 31.452 32.500 0.144 0.000 0.714 61 K HN 0.190 nan 8.250 nan 0.000 0.438 62 V N 2.271 122.134 119.914 -0.085 0.000 2.216 62 V HA -0.249 3.872 4.120 0.001 0.000 0.242 62 V C 2.581 178.697 176.094 0.038 0.000 1.042 62 V CA 2.396 64.683 62.300 -0.022 0.000 0.991 62 V CB -0.817 30.977 31.823 -0.049 0.000 0.633 62 V HN 0.467 nan 8.190 nan 0.000 0.449 63 A N 0.081 122.950 122.820 0.081 0.000 2.024 63 A HA -0.251 4.070 4.320 0.001 0.000 0.220 63 A C 1.889 179.564 177.584 0.152 0.000 1.164 63 A CA 2.011 54.152 52.037 0.174 0.000 0.643 63 A CB -0.821 18.316 19.000 0.228 0.000 0.806 63 A HN 0.726 nan 8.150 nan 0.000 0.451 64 N N 0.638 119.392 118.700 0.091 0.000 2.149 64 N HA -0.138 4.603 4.740 0.001 0.000 0.188 64 N C 1.837 177.400 175.510 0.087 0.000 1.019 64 N CA 1.655 54.757 53.050 0.087 0.000 0.857 64 N CB -0.548 37.979 38.487 0.067 0.000 0.997 64 N HN 0.516 nan 8.380 nan 0.000 0.426 65 A N 1.511 124.377 122.820 0.077 0.000 1.898 65 A HA 0.044 4.365 4.320 0.001 0.000 0.214 65 A C 2.297 179.898 177.584 0.030 0.000 1.183 65 A CA 0.390 52.461 52.037 0.057 0.000 0.622 65 A CB -0.685 18.349 19.000 0.057 0.000 0.824 65 A HN 0.173 nan 8.150 nan 0.000 0.444 66 L N -0.016 121.217 121.223 0.017 0.000 2.184 66 L HA -0.388 3.953 4.340 0.001 0.000 0.236 66 L C 2.903 179.688 176.870 -0.142 0.000 1.120 66 L CA 2.551 57.373 54.840 -0.029 0.000 0.844 66 L CB -1.396 40.712 42.059 0.083 0.000 0.932 66 L HN 0.675 nan 8.230 nan 0.000 0.450 67 T N -3.122 111.433 114.554 0.002 0.000 2.962 67 T HA -0.153 4.198 4.350 0.001 0.000 0.270 67 T C 1.586 176.266 174.700 -0.033 0.000 1.088 67 T CA 1.273 63.414 62.100 0.067 0.000 1.127 67 T CB -0.050 68.989 68.868 0.285 0.000 0.883 67 T HN 0.236 nan 8.240 nan 0.000 0.493 68 K N 2.460 122.821 120.400 -0.065 0.000 2.099 68 K HA 0.430 4.751 4.320 0.001 0.000 0.203 68 K C 2.423 178.710 176.600 -0.522 0.000 1.047 68 K CA 1.226 57.434 56.287 -0.133 0.000 0.963 68 K CB -1.116 31.408 32.500 0.041 0.000 0.759 68 K HN 0.237 nan 8.250 nan 0.000 0.451 69 A N 1.795 124.400 122.820 -0.357 0.000 1.898 69 A HA -0.174 4.147 4.320 0.001 0.000 0.216 69 A C 2.214 179.684 177.584 -0.190 0.000 1.181 69 A CA 1.844 53.733 52.037 -0.246 0.000 0.620 69 A CB -0.789 18.159 19.000 -0.087 0.000 0.819 69 A HN 0.643 nan 8.150 nan 0.000 0.442 70 Q N 0.341 120.002 119.800 -0.233 0.000 2.046 70 Q HA -0.049 4.292 4.340 0.001 0.000 0.200 70 Q C 1.408 177.214 176.000 -0.324 0.000 0.975 70 Q CA 2.076 57.605 55.803 -0.457 0.000 0.836 70 Q CB -1.029 27.205 28.738 -0.839 0.000 0.896 70 Q HN 0.411 nan 8.270 nan 0.000 0.428 71 G N 0.870 109.453 108.800 -0.361 0.000 3.949 71 G HA2 0.296 4.257 3.960 0.001 0.000 0.295 71 G HA3 0.296 4.257 3.960 0.001 0.000 0.295 71 G C -0.804 173.852 174.900 -0.408 0.000 1.286 71 G CA 0.052 44.987 45.100 -0.274 0.000 1.171 71 G HN 0.722 nan 8.290 nan 0.000 0.586 72 H N -2.884 116.191 119.070 0.007 0.000 5.944 72 H HA 0.068 4.625 4.556 0.001 0.000 0.850 72 H C -1.072 174.268 175.328 0.019 0.000 1.940 72 H CA -1.020 55.034 56.048 0.009 0.000 1.426 72 H CB -1.527 28.239 29.762 0.007 0.000 4.405 72 H HN -0.002 nan 8.280 nan 0.000 0.695 73 L N 3.263 124.578 121.223 0.153 0.000 2.407 73 L HA 0.285 4.626 4.340 0.001 0.000 0.282 73 L C 0.896 177.842 176.870 0.126 0.000 1.110 73 L CA 1.223 56.119 54.840 0.094 0.000 0.863 73 L CB -0.079 42.010 42.059 0.050 0.000 1.207 73 L HN 1.024 nan 8.230 nan 0.000 0.454 74 N N -0.135 118.641 118.700 0.127 0.000 2.463 74 N HA -0.133 4.608 4.740 0.001 0.000 0.318 74 N C 0.028 175.585 175.510 0.079 0.000 1.555 74 N CA -0.116 52.978 53.050 0.072 0.000 3.056 74 N CB -0.389 38.134 38.487 0.060 0.000 1.689 74 N HN 0.362 nan 8.380 nan 0.000 1.139 75 D N 0.842 121.310 120.400 0.113 0.000 2.837 75 D HA 0.294 4.934 4.640 0.001 0.000 0.340 75 D C 1.333 177.656 176.300 0.038 0.000 1.451 75 D CA -0.417 53.592 54.000 0.014 0.000 0.798 75 D CB 0.372 41.132 40.800 -0.067 0.000 1.169 75 D HN 0.238 nan 8.370 nan 0.000 0.449 76 L N 0.500 121.782 121.223 0.099 0.000 1.997 76 L HA -0.122 4.219 4.340 0.001 0.000 0.216 76 L C -0.536 176.357 176.870 0.037 0.000 1.074 76 L CA 1.706 56.600 54.840 0.090 0.000 0.763 76 L CB -2.441 39.651 42.059 0.055 0.000 0.890 76 L HN 0.223 nan 8.230 nan 0.000 0.434 77 P HA -0.169 nan 4.420 nan 0.000 0.210 77 P C 1.667 178.964 177.300 -0.004 0.000 1.185 77 P CA 2.095 65.191 63.100 -0.007 0.000 0.924 77 P CB -0.346 31.348 31.700 -0.011 0.000 0.786 78 G N -0.745 108.047 108.800 -0.014 0.000 2.516 78 G HA2 -0.234 3.727 3.960 0.001 0.000 0.221 78 G HA3 -0.234 3.727 3.960 0.001 0.000 0.221 78 G C 1.362 176.246 174.900 -0.026 0.000 1.107 78 G CA 1.704 46.786 45.100 -0.029 0.000 0.747 78 G HN 0.313 nan 8.290 nan 0.000 0.567 79 T N 1.032 115.583 114.554 -0.006 0.000 2.732 79 T HA 0.036 4.386 4.350 0.001 0.000 0.261 79 T C 2.042 176.774 174.700 0.054 0.000 1.040 79 T CA 0.434 62.554 62.100 0.033 0.000 1.145 79 T CB -0.168 68.881 68.868 0.302 0.000 0.866 79 T HN 0.129 nan 8.240 nan 0.000 0.427 80 L N 1.553 122.804 121.223 0.046 0.000 2.627 80 L HA 0.203 4.544 4.340 0.001 0.000 0.233 80 L C 2.483 179.371 176.870 0.030 0.000 1.144 80 L CA 0.270 55.132 54.840 0.036 0.000 0.892 80 L CB -0.745 41.321 42.059 0.011 0.000 1.039 80 L HN 0.345 nan 8.230 nan 0.000 0.442 81 S N 0.282 115.992 115.700 0.017 0.000 2.325 81 S HA -0.133 4.338 4.470 0.001 0.000 0.214 81 S C 1.633 176.238 174.600 0.009 0.000 1.031 81 S CA 0.876 59.078 58.200 0.004 0.000 0.972 81 S CB 0.033 63.229 63.200 -0.008 0.000 0.908 81 S HN 0.469 nan 8.310 nan 0.000 0.453 82 N N 0.249 118.957 118.700 0.014 0.000 2.020 82 N HA -0.178 4.563 4.740 0.001 0.000 0.199 82 N C 1.575 177.104 175.510 0.032 0.000 1.059 82 N CA 1.927 54.985 53.050 0.013 0.000 0.877 82 N CB -0.407 38.090 38.487 0.016 0.000 1.078 82 N HN 0.249 nan 8.380 nan 0.000 0.452 83 L N 1.000 122.273 121.223 0.082 0.000 2.551 83 L HA -0.073 4.267 4.340 0.001 0.000 0.230 83 L C 2.318 179.301 176.870 0.188 0.000 1.163 83 L CA 0.856 55.795 54.840 0.165 0.000 0.826 83 L CB -0.396 41.788 42.059 0.208 0.000 0.943 83 L HN 0.152 nan 8.230 nan 0.000 0.452 84 S N -1.093 114.670 115.700 0.104 0.000 2.428 84 S HA -0.119 4.352 4.470 0.001 0.000 0.230 84 S C 1.683 176.348 174.600 0.109 0.000 1.014 84 S CA 1.467 59.724 58.200 0.095 0.000 0.957 84 S CB -0.007 63.215 63.200 0.036 0.000 0.784 84 S HN 0.698 nan 8.310 nan 0.000 0.499 85 N N -0.180 118.562 118.700 0.069 0.000 2.530 85 N HA 0.091 4.832 4.740 0.001 0.000 0.216 85 N C 1.536 177.037 175.510 -0.014 0.000 1.031 85 N CA 0.564 53.581 53.050 -0.055 0.000 1.063 85 N CB -0.696 37.679 38.487 -0.186 0.000 1.346 85 N HN 0.101 nan 8.380 nan 0.000 0.515 86 L N 1.364 122.565 121.223 -0.037 0.000 2.255 86 L HA -0.377 3.964 4.340 0.001 0.000 0.236 86 L C 1.719 178.537 176.870 -0.087 0.000 1.129 86 L CA 2.338 57.123 54.840 -0.091 0.000 0.853 86 L CB -1.487 40.464 42.059 -0.180 0.000 0.942 86 L HN 0.463 nan 8.230 nan 0.000 0.451 87 H N -0.837 118.286 119.070 0.088 0.000 2.299 87 H HA 0.078 4.635 4.556 0.001 0.000 0.302 87 H C 2.039 177.425 175.328 0.097 0.000 1.078 87 H CA 1.539 57.646 56.048 0.098 0.000 1.323 87 H CB -0.870 28.971 29.762 0.131 0.000 1.381 87 H HN 0.578 nan 8.280 nan 0.000 0.498 88 A N -0.122 122.816 122.820 0.198 0.000 1.885 88 A HA -0.215 4.105 4.320 0.001 0.000 0.215 88 A C 1.417 179.073 177.584 0.120 0.000 1.255 88 A CA 2.542 54.591 52.037 0.020 0.000 0.692 88 A CB -0.541 18.488 19.000 0.048 0.000 0.842 88 A HN 0.723 nan 8.150 nan 0.000 0.465 89 H N -3.958 115.149 119.070 0.062 0.000 3.321 89 H HA -0.074 4.483 4.556 0.002 0.000 0.220 89 H C 1.170 176.520 175.328 0.036 0.000 1.642 89 H CA 0.692 56.757 56.048 0.027 0.000 1.395 89 H CB -1.022 28.735 29.762 -0.008 0.000 1.656 89 H HN 0.167 nan 8.280 nan 0.000 0.813 90 K N 0.771 121.494 120.400 0.538 0.000 2.034 90 K HA -0.095 4.226 4.320 0.001 0.000 0.214 90 K C 2.332 178.990 176.600 0.096 0.000 1.051 90 K CA 2.333 58.770 56.287 0.248 0.000 0.931 90 K CB -0.573 32.000 32.500 0.121 0.000 0.715 90 K HN 0.164 nan 8.250 nan 0.000 0.446 91 L N 0.924 122.186 121.223 0.064 0.000 1.976 91 L HA -0.132 4.209 4.340 0.001 0.000 0.209 91 L C 0.234 177.182 176.870 0.130 0.000 1.071 91 L CA 1.805 56.669 54.840 0.039 0.000 0.746 91 L CB -0.730 41.289 42.059 -0.066 0.000 0.890 91 L HN 0.426 nan 8.230 nan 0.000 0.432 92 R N -0.953 119.643 120.500 0.160 0.000 3.092 92 R HA -0.166 4.175 4.340 0.001 0.000 0.245 92 R C -0.807 175.639 176.300 0.243 0.000 0.881 92 R CA 0.571 56.795 56.100 0.205 0.000 0.614 92 R CB -2.446 27.928 30.300 0.123 0.000 1.128 92 R HN 0.147 nan 8.270 nan 0.000 0.483 93 V N 2.824 122.878 119.914 0.233 0.000 2.266 93 V HA 0.241 4.362 4.120 0.001 0.000 0.271 93 V C 0.093 176.165 176.094 -0.037 0.000 1.032 93 V CA -0.868 61.439 62.300 0.011 0.000 0.806 93 V CB 1.094 32.707 31.823 -0.350 0.000 1.052 93 V HN 0.597 nan 8.190 nan 0.000 0.449 94 N N 8.230 126.949 118.700 0.032 0.000 2.454 94 N HA 0.145 4.886 4.740 0.001 0.000 0.260 94 N C -1.352 174.144 175.510 -0.023 0.000 1.218 94 N CA -0.742 52.334 53.050 0.044 0.000 0.904 94 N CB 1.842 40.396 38.487 0.112 0.000 1.065 94 N HN 0.429 nan 8.380 nan 0.000 0.462 95 P HA -0.176 nan 4.420 nan 0.000 0.216 95 P C 1.492 178.880 177.300 0.147 0.000 1.153 95 P CA 1.351 64.576 63.100 0.208 0.000 0.858 95 P CB -0.116 31.732 31.700 0.247 0.000 0.789 96 V N -1.844 118.112 119.914 0.070 0.000 2.794 96 V HA -0.214 3.907 4.120 0.001 0.000 0.260 96 V C 1.602 177.711 176.094 0.025 0.000 1.103 96 V CA 2.074 64.403 62.300 0.048 0.000 1.125 96 V CB -2.330 29.514 31.823 0.035 0.000 0.702 96 V HN 0.052 nan 8.190 nan 0.000 0.494 97 N N -0.225 118.472 118.700 -0.005 0.000 2.461 97 N HA 0.198 4.939 4.740 0.001 0.000 0.188 97 N C 1.169 176.641 175.510 -0.064 0.000 1.134 97 N CA 0.820 53.824 53.050 -0.077 0.000 0.878 97 N CB -0.148 38.280 38.487 -0.099 0.000 0.972 97 N HN 0.585 nan 8.380 nan 0.000 0.456 98 F N 0.985 120.902 119.950 -0.056 0.000 2.164 98 F HA 0.161 4.689 4.527 0.001 0.000 0.287 98 F C 2.016 177.767 175.800 -0.083 0.000 1.086 98 F CA 0.386 58.340 58.000 -0.077 0.000 1.249 98 F CB -0.422 38.529 39.000 -0.081 0.000 1.059 98 F HN -0.217 nan 8.300 nan 0.000 0.490 99 K N 0.834 121.292 120.400 0.098 0.000 2.448 99 K HA -0.191 4.130 4.320 0.001 0.000 0.200 99 K C 1.483 178.033 176.600 -0.083 0.000 1.045 99 K CA 1.070 57.364 56.287 0.012 0.000 0.933 99 K CB -0.495 32.011 32.500 0.010 0.000 0.755 99 K HN 0.369 nan 8.250 nan 0.000 0.481 100 L N -1.024 120.108 121.223 -0.151 0.000 2.121 100 L HA -0.045 4.296 4.340 0.001 0.000 0.200 100 L C 2.126 178.877 176.870 -0.199 0.000 1.132 100 L CA 0.120 54.781 54.840 -0.297 0.000 0.782 100 L CB -1.085 40.697 42.059 -0.461 0.000 0.940 100 L HN -0.016 nan 8.230 nan 0.000 0.458 101 L N 0.353 121.521 121.223 -0.091 0.000 2.197 101 L HA -0.183 4.158 4.340 0.001 0.000 0.215 101 L C 2.243 179.115 176.870 0.004 0.000 1.095 101 L CA 1.842 56.657 54.840 -0.043 0.000 0.764 101 L CB -0.718 41.329 42.059 -0.021 0.000 0.897 101 L HN 0.292 nan 8.230 nan 0.000 0.436 102 S N -1.613 114.097 115.700 0.015 0.000 2.406 102 S HA -0.111 4.360 4.470 0.001 0.000 0.224 102 S C 1.809 176.445 174.600 0.059 0.000 1.030 102 S CA 0.627 58.847 58.200 0.033 0.000 0.958 102 S CB -0.554 62.655 63.200 0.015 0.000 0.811 102 S HN 0.728 nan 8.310 nan 0.000 0.489 103 H N 1.716 120.770 119.070 -0.026 0.000 2.267 103 H HA 0.005 4.562 4.556 0.002 0.000 0.297 103 H C 2.221 177.559 175.328 0.017 0.000 1.080 103 H CA 1.949 57.988 56.048 -0.015 0.000 1.278 103 H CB -0.555 29.164 29.762 -0.071 0.000 1.365 103 H HN 0.286 nan 8.280 nan 0.000 0.489 104 S N 0.281 116.032 115.700 0.085 0.000 2.370 104 S HA -0.109 4.362 4.470 0.001 0.000 0.226 104 S C 2.144 176.730 174.600 -0.023 0.000 1.033 104 S CA 1.035 59.298 58.200 0.104 0.000 1.011 104 S CB -0.322 62.979 63.200 0.169 0.000 0.852 104 S HN 0.293 nan 8.310 nan 0.000 0.457 105 L N 1.071 122.303 121.223 0.016 0.000 2.217 105 L HA 0.192 4.533 4.340 0.001 0.000 0.211 105 L C 1.457 178.358 176.870 0.051 0.000 1.107 105 L CA 1.211 56.092 54.840 0.068 0.000 0.783 105 L CB -1.011 41.133 42.059 0.141 0.000 0.919 105 L HN 0.266 nan 8.230 nan 0.000 0.442 106 L N -1.605 119.618 121.223 0.001 0.000 2.622 106 L HA -0.028 4.313 4.340 0.001 0.000 0.233 106 L C 1.967 178.745 176.870 -0.155 0.000 1.156 106 L CA 0.669 55.524 54.840 0.024 0.000 0.866 106 L CB -0.917 41.154 42.059 0.021 0.000 0.980 106 L HN 0.007 nan 8.230 nan 0.000 0.448 107 V N -1.629 118.128 119.914 -0.260 0.000 2.403 107 V HA -0.048 4.073 4.120 0.001 0.000 0.228 107 V C 1.955 177.877 176.094 -0.287 0.000 1.082 107 V CA 1.438 63.547 62.300 -0.318 0.000 1.073 107 V CB 0.322 31.949 31.823 -0.326 0.000 0.696 107 V HN 0.494 nan 8.190 nan 0.000 0.485 108 T N -0.984 113.441 114.554 -0.214 0.000 13.799 108 T HA -0.335 4.016 4.350 0.001 0.000 0.419 108 T C 1.143 175.731 174.700 -0.187 0.000 1.441 108 T CA 1.827 63.864 62.100 -0.104 0.000 2.344 108 T CB -1.414 67.471 68.868 0.027 0.000 2.779 108 T HN 0.190 nan 8.240 nan 0.000 0.440 109 L N 1.018 122.155 121.223 -0.143 0.000 2.306 109 L HA -0.366 3.975 4.340 0.001 0.000 0.249 109 L C 2.699 179.331 176.870 -0.396 0.000 1.112 109 L CA 3.287 58.079 54.840 -0.080 0.000 0.829 109 L CB -1.841 40.318 42.059 0.166 0.000 0.975 109 L HN 0.910 nan 8.230 nan 0.000 0.429 110 A N -0.309 121.983 122.820 -0.880 0.000 2.481 110 A HA -0.327 3.994 4.320 0.001 0.000 0.204 110 A C 2.237 179.400 177.584 -0.702 0.000 1.187 110 A CA 3.361 54.390 52.037 -1.679 0.000 0.928 110 A CB -1.395 16.799 19.000 -1.343 0.000 0.788 110 A HN 0.691 nan 8.150 nan 0.000 0.548 111 S N -0.540 114.859 115.700 -0.501 0.000 2.407 111 S HA -0.375 4.095 4.470 0.001 0.000 0.244 111 S C 1.761 176.061 174.600 -0.501 0.000 1.077 111 S CA 2.439 60.360 58.200 -0.465 0.000 1.159 111 S CB -1.036 61.813 63.200 -0.585 0.000 1.045 111 S HN 0.738 nan 8.310 nan 0.000 0.438 112 H N -0.151 118.713 119.070 -0.344 0.000 2.428 112 H HA 0.308 4.864 4.556 0.001 0.000 0.296 112 H C 0.958 176.155 175.328 -0.217 0.000 1.062 112 H CA 0.756 56.620 56.048 -0.307 0.000 1.350 112 H CB 0.118 29.520 29.762 -0.600 0.000 1.403 112 H HN 0.174 nan 8.280 nan 0.000 0.533 113 L N 0.817 121.981 121.223 -0.099 0.000 2.892 113 L HA 0.253 4.594 4.340 0.001 0.000 0.251 113 L C -2.235 174.637 176.870 0.003 0.000 1.339 113 L CA -1.126 53.710 54.840 -0.008 0.000 0.900 113 L CB 1.325 43.423 42.059 0.064 0.000 1.246 113 L HN -0.031 nan 8.230 nan 0.000 0.524 114 P HA 0.031 nan 4.420 nan 0.000 0.258 114 P C 0.785 178.098 177.300 0.021 0.000 1.403 114 P CA 0.559 63.635 63.100 -0.040 0.000 0.826 114 P CB 0.315 31.951 31.700 -0.106 0.000 1.414 115 T N -5.005 109.580 114.554 0.051 0.000 3.021 115 T HA 0.004 4.355 4.350 0.001 0.000 0.245 115 T C 1.456 176.197 174.700 0.069 0.000 1.028 115 T CA 0.695 62.823 62.100 0.047 0.000 1.139 115 T CB -0.619 68.264 68.868 0.026 0.000 0.884 115 T HN 0.074 nan 8.240 nan 0.000 0.457 116 N N 0.082 118.838 118.700 0.093 0.000 2.424 116 N HA 0.228 4.969 4.740 0.001 0.000 0.178 116 N C -0.093 175.537 175.510 0.199 0.000 1.060 116 N CA 0.036 53.149 53.050 0.106 0.000 0.901 116 N CB 0.053 38.583 38.487 0.073 0.000 0.979 116 N HN 0.320 nan 8.380 nan 0.000 0.451 117 F N 2.809 122.766 119.950 0.012 0.000 2.441 117 F HA 0.203 4.731 4.527 0.001 0.000 0.337 117 F C 0.158 175.994 175.800 0.059 0.000 1.182 117 F CA -1.030 56.987 58.000 0.029 0.000 1.279 117 F CB -0.200 38.810 39.000 0.015 0.000 1.614 117 F HN -0.120 nan 8.300 nan 0.000 0.574 118 T N 2.642 117.262 114.554 0.110 0.000 2.939 118 T HA -0.008 4.342 4.350 0.001 0.000 0.319 118 T C -1.621 173.056 174.700 -0.038 0.000 1.082 118 T CA -1.128 60.992 62.100 0.034 0.000 1.133 118 T CB 0.511 69.376 68.868 -0.006 0.000 1.019 118 T HN 0.228 nan 8.240 nan 0.000 0.548 119 P HA -0.064 nan 4.420 nan 0.000 0.216 119 P C 1.600 178.817 177.300 -0.140 0.000 1.153 119 P CA 1.238 64.255 63.100 -0.139 0.000 0.848 119 P CB -0.234 31.405 31.700 -0.102 0.000 0.787 120 A N 0.295 123.067 122.820 -0.079 0.000 1.873 120 A HA -0.144 4.176 4.320 0.001 0.000 0.215 120 A C 2.373 179.891 177.584 -0.109 0.000 1.186 120 A CA 2.130 54.119 52.037 -0.080 0.000 0.616 120 A CB -1.875 17.093 19.000 -0.054 0.000 0.823 120 A HN 0.143 nan 8.150 nan 0.000 0.442 121 V N 0.071 119.891 119.914 -0.155 0.000 2.363 121 V HA -0.386 3.735 4.120 0.001 0.000 0.254 121 V C 2.366 178.278 176.094 -0.302 0.000 1.074 121 V CA 3.322 65.490 62.300 -0.219 0.000 1.069 121 V CB -1.260 30.424 31.823 -0.232 0.000 0.659 121 V HN 0.836 nan 8.190 nan 0.000 0.455 122 H N 1.098 119.895 119.070 -0.456 0.000 2.387 122 H HA 0.096 4.652 4.556 0.001 0.000 0.299 122 H C 2.027 177.278 175.328 -0.128 0.000 1.090 122 H CA 2.414 58.226 56.048 -0.394 0.000 1.332 122 H CB -0.540 29.029 29.762 -0.322 0.000 1.386 122 H HN 0.572 nan 8.280 nan 0.000 0.516 123 A N 0.291 123.067 122.820 -0.074 0.000 1.903 123 A HA -0.083 4.238 4.320 0.001 0.000 0.213 123 A C 2.153 179.740 177.584 0.005 0.000 1.185 123 A CA 0.942 52.957 52.037 -0.036 0.000 0.628 123 A CB -0.439 18.516 19.000 -0.075 0.000 0.830 123 A HN 0.705 nan 8.150 nan 0.000 0.446 124 N N 1.181 119.870 118.700 -0.018 0.000 2.039 124 N HA -0.154 4.587 4.740 0.001 0.000 0.193 124 N C 1.511 177.045 175.510 0.039 0.000 1.044 124 N CA 1.712 54.760 53.050 -0.003 0.000 0.847 124 N CB -0.699 37.774 38.487 -0.024 0.000 1.030 124 N HN 0.422 nan 8.380 nan 0.000 0.422 125 L N 0.766 122.013 121.223 0.040 0.000 2.034 125 L HA -0.282 4.059 4.340 0.001 0.000 0.217 125 L C 2.374 179.380 176.870 0.226 0.000 1.077 125 L CA 1.404 56.339 54.840 0.158 0.000 0.769 125 L CB -0.842 41.295 42.059 0.131 0.000 0.890 125 L HN 0.405 nan 8.230 nan 0.000 0.435 126 N N 0.254 119.047 118.700 0.155 0.000 2.036 126 N HA -0.260 4.481 4.740 0.001 0.000 0.195 126 N C 1.888 177.444 175.510 0.076 0.000 1.037 126 N CA 2.002 55.132 53.050 0.133 0.000 0.855 126 N CB 0.096 38.658 38.487 0.126 0.000 1.033 126 N HN 0.345 nan 8.380 nan 0.000 0.423 127 K N 0.086 120.537 120.400 0.085 0.000 1.997 127 K HA -0.120 4.201 4.320 0.001 0.000 0.212 127 K C 2.105 178.770 176.600 0.109 0.000 1.033 127 K CA 0.951 57.275 56.287 0.061 0.000 0.950 127 K CB -0.659 31.877 32.500 0.060 0.000 0.751 127 K HN 0.084 nan 8.250 nan 0.000 0.444 128 F N 1.852 121.761 119.950 -0.068 0.000 2.080 128 F HA -0.407 4.121 4.527 0.001 0.000 0.289 128 F C 1.726 177.455 175.800 -0.118 0.000 1.101 128 F CA 2.232 60.169 58.000 -0.105 0.000 1.267 128 F CB -0.579 38.330 39.000 -0.152 0.000 0.943 128 F HN 0.138 nan 8.300 nan 0.000 0.508 129 L N 0.149 121.212 121.223 -0.267 0.000 2.129 129 L HA -0.265 4.076 4.340 0.001 0.000 0.212 129 L C 2.874 179.561 176.870 -0.305 0.000 1.087 129 L CA 1.108 55.715 54.840 -0.389 0.000 0.757 129 L CB -1.309 40.642 42.059 -0.179 0.000 0.896 129 L HN 0.464 nan 8.230 nan 0.000 0.434 130 A N 0.364 123.081 122.820 -0.171 0.000 1.870 130 A HA -0.355 3.966 4.320 0.001 0.000 0.219 130 A C 2.213 179.696 177.584 -0.168 0.000 1.224 130 A CA 2.683 54.653 52.037 -0.112 0.000 0.650 130 A CB -0.999 17.971 19.000 -0.050 0.000 0.836 130 A HN 0.565 nan 8.150 nan 0.000 0.454 131 N N -1.005 117.588 118.700 -0.180 0.000 2.135 131 N HA -0.176 4.565 4.740 0.001 0.000 0.186 131 N C 1.680 177.005 175.510 -0.308 0.000 1.027 131 N CA 1.227 54.169 53.050 -0.181 0.000 0.849 131 N CB -0.273 38.147 38.487 -0.111 0.000 1.002 131 N HN 0.609 nan 8.380 nan 0.000 0.425 132 D N 0.909 121.030 120.400 -0.465 0.000 2.380 132 D HA -0.209 4.432 4.640 0.001 0.000 0.198 132 D C 1.619 177.656 176.300 -0.437 0.000 1.027 132 D CA 2.591 56.291 54.000 -0.500 0.000 0.880 132 D CB -0.292 40.074 40.800 -0.724 0.000 1.064 132 D HN 0.242 nan 8.370 nan 0.000 0.465 133 S N -0.384 115.028 115.700 -0.480 0.000 2.372 133 S HA -0.203 4.268 4.470 0.001 0.000 0.227 133 S C 2.214 176.473 174.600 -0.568 0.000 1.044 133 S CA 2.364 60.157 58.200 -0.679 0.000 1.050 133 S CB -1.052 61.839 63.200 -0.515 0.000 0.901 133 S HN 0.424 nan 8.310 nan 0.000 0.447 134 T N 2.945 117.312 114.554 -0.311 0.000 2.698 134 T HA -0.045 4.306 4.350 0.001 0.000 0.260 134 T C 2.201 176.791 174.700 -0.183 0.000 1.044 134 T CA 1.495 63.487 62.100 -0.179 0.000 1.149 134 T CB -0.892 67.898 68.868 -0.130 0.000 0.864 134 T HN 0.386 nan 8.240 nan 0.000 0.419 135 V N 2.865 122.673 119.914 -0.176 0.000 2.215 135 V HA -0.219 3.902 4.120 0.001 0.000 0.249 135 V C 2.353 178.369 176.094 -0.131 0.000 1.054 135 V CA 1.891 64.109 62.300 -0.137 0.000 1.012 135 V CB -1.856 29.902 31.823 -0.109 0.000 0.639 135 V HN 0.524 nan 8.190 nan 0.000 0.448 136 L N -0.321 120.786 121.223 -0.194 0.000 2.721 136 L HA -0.023 4.317 4.340 0.001 0.000 0.241 136 L C 2.072 178.959 176.870 0.029 0.000 1.168 136 L CA 1.426 56.195 54.840 -0.118 0.000 0.866 136 L CB -1.420 40.480 42.059 -0.265 0.000 0.996 136 L HN 0.406 nan 8.230 nan 0.000 0.451 137 T N -1.528 112.970 114.554 -0.094 0.000 2.990 137 T HA 0.022 4.373 4.350 0.001 0.000 0.249 137 T C 1.927 176.555 174.700 -0.121 0.000 1.039 137 T CA 0.746 62.824 62.100 -0.037 0.000 1.036 137 T CB 0.217 69.013 68.868 -0.120 0.000 0.994 137 T HN 0.419 nan 8.240 nan 0.000 0.489 138 S N 2.512 118.169 115.700 -0.072 0.000 2.426 138 S HA -0.328 4.143 4.470 0.001 0.000 0.259 138 S C 1.868 176.447 174.600 -0.036 0.000 1.096 138 S CA 1.829 60.012 58.200 -0.029 0.000 1.219 138 S CB -0.487 62.699 63.200 -0.025 0.000 1.124 138 S HN 0.411 nan 8.310 nan 0.000 0.436 139 K N 1.045 121.400 120.400 -0.075 0.000 1.987 139 K HA -0.242 4.078 4.320 0.001 0.000 0.232 139 K C 1.670 178.294 176.600 0.039 0.000 1.034 139 K CA 2.345 58.603 56.287 -0.047 0.000 1.013 139 K CB -1.470 31.061 32.500 0.052 0.000 0.736 139 K HN 0.615 nan 8.250 nan 0.000 0.446 140 Y N 0.268 120.602 120.300 0.056 0.000 1.790 140 Y HA -0.395 4.156 4.550 0.002 0.000 0.200 140 Y C 1.895 177.812 175.900 0.028 0.000 1.089 140 Y CA 1.039 59.162 58.100 0.039 0.000 0.953 140 Y CB -0.832 37.658 38.460 0.049 0.000 0.794 140 Y HN 0.130 nan 8.280 nan 0.000 0.558 141 R N 0.000 120.569 120.500 0.115 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.141 56.100 0.067 0.000 0.921 141 R CB 0.000 30.325 30.300 0.041 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535