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 1hhl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNS QATNRNTDGS DATA SEQUENCE TDYGVLQINS RWWcNDGRTP GSRNLcNIPc SALQSSDITA TANcAKKIVS DATA SEQUENCE DGDGMNAWVA WRKHcKGTDV RVWIKGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.517 176.600 -0.139 0.000 0.988 1 K CA 0.000 56.178 56.287 -0.181 0.000 0.838 1 K CB 0.000 32.260 32.500 -0.400 0.000 1.064 2 V N 4.810 124.657 119.914 -0.112 0.000 2.333 2 V HA 0.405 4.525 4.120 0.000 0.000 0.274 2 V C -0.341 175.733 176.094 -0.034 0.000 1.028 2 V CA -0.549 61.766 62.300 0.026 0.000 0.851 2 V CB 0.220 32.077 31.823 0.057 0.000 1.000 2 V HN 0.522 nan 8.190 nan 0.000 0.456 3 F N 2.672 122.634 119.950 0.020 0.000 2.459 3 F HA 0.519 5.046 4.527 0.000 0.000 0.346 3 F C 1.354 177.076 175.800 -0.131 0.000 1.128 3 F CA 0.339 58.291 58.000 -0.081 0.000 1.268 3 F CB 0.632 39.529 39.000 -0.172 0.000 1.161 3 F HN 0.551 nan 8.300 nan 0.000 0.583 4 G N 1.863 110.688 108.800 0.041 0.000 2.539 4 G HA2 0.179 4.139 3.960 0.000 0.000 0.258 4 G HA3 0.179 4.139 3.960 0.000 0.000 0.258 4 G C 0.842 175.592 174.900 -0.250 0.000 1.202 4 G CA -0.577 44.499 45.100 -0.039 0.000 0.851 4 G HN 0.799 nan 8.290 nan 0.000 0.556 5 R N 0.249 120.589 120.500 -0.268 0.000 2.097 5 R HA -0.156 4.184 4.340 0.000 0.000 0.236 5 R C 2.381 178.569 176.300 -0.187 0.000 1.135 5 R CA 2.304 58.194 56.100 -0.350 0.000 0.934 5 R CB -0.667 29.678 30.300 0.075 0.000 0.846 5 R HN 0.551 nan 8.270 nan 0.000 0.431 6 c N 0.492 119.053 118.600 -0.065 0.000 2.435 6 c HA -0.027 4.543 4.570 0.000 0.000 0.279 6 c C 2.510 176.579 174.090 -0.035 0.000 1.321 6 c CA 0.718 57.031 56.329 -0.028 0.000 1.752 6 c CB -0.811 41.699 42.510 -0.001 0.000 1.959 6 c HN 0.656 nan 8.230 nan 0.000 0.500 7 E N 0.628 120.810 120.200 -0.031 0.000 2.051 7 E HA -0.233 4.117 4.350 0.000 0.000 0.192 7 E C 2.048 178.656 176.600 0.014 0.000 0.991 7 E CA 1.109 57.529 56.400 0.033 0.000 0.799 7 E CB -0.165 29.594 29.700 0.098 0.000 0.748 7 E HN 0.494 nan 8.360 nan 0.000 0.449 8 L N 0.756 121.907 121.223 -0.120 0.000 2.056 8 L HA -0.015 4.325 4.340 0.000 0.000 0.207 8 L C 2.254 178.989 176.870 -0.225 0.000 1.078 8 L CA 2.034 56.667 54.840 -0.345 0.000 0.749 8 L CB -0.706 40.996 42.059 -0.596 0.000 0.901 8 L HN 0.180 nan 8.230 nan 0.000 0.433 9 A N -0.379 122.359 122.820 -0.138 0.000 1.908 9 A HA -0.161 4.159 4.320 0.000 0.000 0.218 9 A C 2.439 180.000 177.584 -0.038 0.000 1.181 9 A CA 1.993 53.999 52.037 -0.051 0.000 0.627 9 A CB -1.185 17.821 19.000 0.009 0.000 0.818 9 A HN 0.560 nan 8.150 nan 0.000 0.445 10 A N -0.431 122.371 122.820 -0.029 0.000 1.930 10 A HA 0.241 4.561 4.320 0.000 0.000 0.217 10 A C 2.476 180.052 177.584 -0.013 0.000 1.175 10 A CA 1.864 53.895 52.037 -0.011 0.000 0.627 10 A CB -0.899 18.102 19.000 0.002 0.000 0.815 10 A HN 1.017 nan 8.150 nan 0.000 0.443 11 A N -0.400 122.407 122.820 -0.021 0.000 1.898 11 A HA -0.105 4.215 4.320 0.000 0.000 0.216 11 A C 2.249 179.841 177.584 0.013 0.000 1.181 11 A CA 1.767 53.811 52.037 0.012 0.000 0.620 11 A CB -0.534 18.442 19.000 -0.039 0.000 0.819 11 A HN 0.515 nan 8.150 nan 0.000 0.442 12 M N -0.920 118.624 119.600 -0.094 0.000 2.117 12 M HA -0.156 4.324 4.480 0.000 0.000 0.262 12 M C 2.270 178.508 176.300 -0.103 0.000 1.065 12 M CA 1.984 57.201 55.300 -0.139 0.000 1.114 12 M CB -0.297 32.191 32.600 -0.188 0.000 1.361 12 M HN 0.465 nan 8.290 nan 0.000 0.408 13 K N 0.525 120.889 120.400 -0.060 0.000 2.032 13 K HA -0.166 4.155 4.320 0.000 0.000 0.209 13 K C 2.010 178.570 176.600 -0.065 0.000 1.048 13 K CA 1.492 57.753 56.287 -0.045 0.000 0.927 13 K CB -0.017 32.474 32.500 -0.015 0.000 0.712 13 K HN 0.227 nan 8.250 nan 0.000 0.441 14 R N -0.604 119.854 120.500 -0.069 0.000 2.127 14 R HA -0.119 4.222 4.340 0.000 0.000 0.238 14 R C 1.412 177.509 176.300 -0.338 0.000 1.134 14 R CA 1.152 57.154 56.100 -0.163 0.000 0.975 14 R CB -0.227 29.985 30.300 -0.146 0.000 0.865 14 R HN 0.416 nan 8.270 nan 0.000 0.447 15 H N -1.008 117.988 119.070 -0.122 0.000 2.519 15 H HA 0.138 4.695 4.556 0.000 0.000 0.289 15 H C 0.900 176.116 175.328 -0.186 0.000 1.040 15 H CA 0.671 56.629 56.048 -0.151 0.000 1.165 15 H CB 0.841 30.494 29.762 -0.181 0.000 1.462 15 H HN 0.475 nan 8.280 nan 0.000 0.555 16 G N 1.207 109.937 108.800 -0.116 0.000 2.136 16 G HA2 -0.262 3.699 3.960 0.000 0.000 0.242 16 G HA3 -0.262 3.699 3.960 0.000 0.000 0.242 16 G C 1.049 175.874 174.900 -0.125 0.000 0.989 16 G CA 0.263 45.309 45.100 -0.090 0.000 0.682 16 G HN 0.435 nan 8.290 nan 0.000 0.522 17 L N 0.060 121.139 121.223 -0.240 0.000 2.492 17 L HA 0.163 4.503 4.340 0.000 0.000 0.223 17 L C 1.219 178.031 176.870 -0.096 0.000 1.132 17 L CA 0.314 54.895 54.840 -0.431 0.000 0.850 17 L CB 0.058 41.541 42.059 -0.960 0.000 0.966 17 L HN 0.208 nan 8.230 nan 0.000 0.454 18 D N 1.585 121.997 120.400 0.020 0.000 2.348 18 D HA -0.053 4.587 4.640 0.000 0.000 0.259 18 D C 0.630 177.038 176.300 0.181 0.000 1.296 18 D CA 0.512 54.591 54.000 0.131 0.000 0.931 18 D CB -0.292 40.556 40.800 0.080 0.000 1.067 18 D HN 0.151 nan 8.370 nan 0.000 0.503 19 N N 3.100 121.966 118.700 0.277 0.000 2.882 19 N HA -0.284 4.456 4.740 0.000 0.000 0.249 19 N C -0.909 174.731 175.510 0.216 0.000 1.079 19 N CA -0.058 53.119 53.050 0.213 0.000 0.800 19 N CB -1.209 37.344 38.487 0.109 0.000 1.124 19 N HN 0.470 nan 8.380 nan 0.000 0.557 20 Y N 2.091 122.527 120.300 0.227 0.000 2.569 20 Y HA 0.084 4.634 4.550 0.000 0.000 0.332 20 Y C 1.248 177.310 175.900 0.271 0.000 1.120 20 Y CA 1.165 59.382 58.100 0.195 0.000 1.416 20 Y CB 0.227 38.769 38.460 0.138 0.000 1.210 20 Y HN 0.145 nan 8.280 nan 0.000 0.528 21 R N 3.832 124.084 120.500 -0.414 0.000 3.758 21 R HA -0.242 4.098 4.340 0.000 0.000 0.299 21 R C 1.025 177.144 176.300 -0.301 0.000 1.182 21 R CA 0.873 56.792 56.100 -0.302 0.000 0.809 21 R CB -2.065 28.110 30.300 -0.207 0.000 1.249 21 R HN 1.340 nan 8.270 nan 0.000 0.497 22 G N -1.438 107.232 108.800 -0.216 0.000 2.157 22 G HA2 -0.348 3.613 3.960 0.000 0.000 0.248 22 G HA3 -0.348 3.613 3.960 0.000 0.000 0.248 22 G C -0.318 174.359 174.900 -0.373 0.000 0.979 22 G CA 0.361 45.289 45.100 -0.287 0.000 0.650 22 G HN 0.348 nan 8.290 nan 0.000 0.529 23 Y N 2.419 122.793 120.300 0.123 0.000 2.434 23 Y HA 0.551 5.101 4.550 0.000 0.000 0.341 23 Y C 1.163 177.198 175.900 0.225 0.000 0.965 23 Y CA -0.634 57.521 58.100 0.092 0.000 1.205 23 Y CB 0.921 39.331 38.460 -0.083 0.000 1.121 23 Y HN 0.381 nan 8.280 nan 0.000 0.507 24 S N 2.673 118.536 115.700 0.272 0.000 2.584 24 S HA 0.057 4.527 4.470 0.000 0.000 0.270 24 S C 1.374 176.194 174.600 0.367 0.000 1.346 24 S CA -0.712 57.648 58.200 0.267 0.000 1.018 24 S CB 0.724 64.036 63.200 0.187 0.000 0.899 24 S HN 0.869 nan 8.310 nan 0.000 0.542 25 L N 1.761 123.184 121.223 0.333 0.000 2.021 25 L HA -0.144 4.197 4.340 0.000 0.000 0.215 25 L C 2.651 179.706 176.870 0.309 0.000 1.074 25 L CA 2.155 57.198 54.840 0.338 0.000 0.760 25 L CB -1.400 40.775 42.059 0.193 0.000 0.889 25 L HN 1.052 nan 8.230 nan 0.000 0.433 26 G N -0.993 107.960 108.800 0.255 0.000 2.462 26 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 26 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 26 G C 1.217 176.234 174.900 0.195 0.000 1.121 26 G CA 1.127 46.389 45.100 0.269 0.000 0.758 26 G HN 0.489 nan 8.290 nan 0.000 0.559 27 N N -0.293 118.507 118.700 0.167 0.000 2.120 27 N HA -0.110 4.630 4.740 0.000 0.000 0.188 27 N C 1.853 177.288 175.510 -0.126 0.000 1.024 27 N CA 1.381 54.481 53.050 0.084 0.000 0.852 27 N CB -0.220 38.287 38.487 0.033 0.000 1.003 27 N HN 0.609 nan 8.380 nan 0.000 0.424 28 W N 0.398 121.672 121.300 -0.043 0.000 2.381 28 W HA -0.032 4.628 4.660 0.000 0.000 0.301 28 W C 2.086 178.503 176.519 -0.171 0.000 1.205 28 W CA 0.205 57.439 57.345 -0.185 0.000 1.285 28 W CB -0.703 28.656 29.460 -0.168 0.000 1.133 28 W HN -0.145 nan 8.180 nan 0.000 0.521 29 V N -0.281 119.711 119.914 0.130 0.000 2.295 29 V HA -0.355 3.766 4.120 0.000 0.000 0.246 29 V C 2.194 178.199 176.094 -0.149 0.000 1.049 29 V CA 1.790 64.136 62.300 0.078 0.000 1.024 29 V CB -1.370 30.561 31.823 0.180 0.000 0.648 29 V HN 0.435 nan 8.190 nan 0.000 0.447 30 c N 0.469 118.800 118.600 -0.447 0.000 2.413 30 c HA -0.113 4.457 4.570 0.000 0.000 0.276 30 c C 3.062 176.937 174.090 -0.359 0.000 1.248 30 c CA 0.936 56.700 56.329 -0.942 0.000 1.742 30 c CB -1.228 40.792 42.510 -0.816 0.000 2.017 30 c HN 0.585 nan 8.230 nan 0.000 0.481 31 A N 0.090 122.831 122.820 -0.133 0.000 1.930 31 A HA 0.177 4.497 4.320 0.000 0.000 0.217 31 A C 2.449 179.935 177.584 -0.163 0.000 1.175 31 A CA 1.980 53.980 52.037 -0.062 0.000 0.627 31 A CB -1.031 17.836 19.000 -0.222 0.000 0.815 31 A HN 0.813 nan 8.150 nan 0.000 0.443 32 A N 0.028 122.740 122.820 -0.179 0.000 1.930 32 A HA -0.116 4.204 4.320 0.000 0.000 0.217 32 A C 2.045 179.468 177.584 -0.268 0.000 1.175 32 A CA 2.257 54.226 52.037 -0.114 0.000 0.627 32 A CB -0.392 18.643 19.000 0.058 0.000 0.815 32 A HN 0.468 nan 8.150 nan 0.000 0.443 33 K N -0.442 119.592 120.400 -0.611 0.000 2.009 33 K HA -0.125 4.195 4.320 0.000 0.000 0.210 33 K C 1.320 177.375 176.600 -0.908 0.000 1.049 33 K CA 2.037 57.568 56.287 -1.260 0.000 0.929 33 K CB -0.646 30.945 32.500 -1.516 0.000 0.714 33 K HN 0.374 nan 8.250 nan 0.000 0.440 34 F N 1.071 120.780 119.950 -0.403 0.000 2.512 34 F HA 0.088 4.615 4.527 0.000 0.000 0.296 34 F C 2.170 177.878 175.800 -0.152 0.000 1.110 34 F CA 0.627 58.449 58.000 -0.298 0.000 1.446 34 F CB -0.044 38.752 39.000 -0.342 0.000 1.092 34 F HN 0.077 nan 8.300 nan 0.000 0.554 35 E N -0.126 120.074 120.200 0.000 0.000 2.046 35 E HA -0.090 4.260 4.350 0.000 0.000 0.190 35 E C 1.978 178.577 176.600 -0.002 0.000 0.982 35 E CA 1.741 58.165 56.400 0.039 0.000 0.800 35 E CB -0.354 29.372 29.700 0.043 0.000 0.756 35 E HN 0.399 nan 8.360 nan 0.000 0.449 36 S N -0.749 114.912 115.700 -0.065 0.000 2.787 36 S HA 0.092 4.562 4.470 0.000 0.000 0.255 36 S C 0.480 175.034 174.600 -0.077 0.000 1.051 36 S CA 0.193 58.375 58.200 -0.031 0.000 1.124 36 S CB 0.171 63.388 63.200 0.029 0.000 1.104 36 S HN 0.098 nan 8.310 nan 0.000 0.623 37 N N 1.317 119.876 118.700 -0.236 0.000 2.721 37 N HA -0.243 4.497 4.740 0.000 0.000 0.249 37 N C -0.437 174.983 175.510 -0.151 0.000 1.072 37 N CA 0.933 53.779 53.050 -0.341 0.000 0.710 37 N CB -2.302 36.072 38.487 -0.188 0.000 0.993 37 N HN 0.573 nan 8.380 nan 0.000 0.547 38 F N -4.114 115.822 119.950 -0.024 0.000 2.953 38 F HA -0.265 4.262 4.527 0.001 0.000 0.292 38 F C 0.737 176.630 175.800 0.155 0.000 0.747 38 F CA 0.726 58.760 58.000 0.055 0.000 1.222 38 F CB -2.186 36.866 39.000 0.087 0.000 1.457 38 F HN 0.448 nan 8.300 nan 0.000 0.383 39 N N 0.753 119.598 118.700 0.242 0.000 2.462 39 N HA 0.348 5.088 4.740 0.000 0.000 0.242 39 N C 0.985 176.607 175.510 0.186 0.000 1.010 39 N CA 0.503 53.664 53.050 0.187 0.000 0.939 39 N CB 1.241 39.789 38.487 0.102 0.000 1.127 39 N HN 0.117 nan 8.380 nan 0.000 0.509 40 S N 2.900 118.740 115.700 0.233 0.000 2.442 40 S HA -0.123 4.347 4.470 0.000 0.000 0.236 40 S C 1.016 175.706 174.600 0.150 0.000 1.007 40 S CA 0.884 59.213 58.200 0.216 0.000 0.965 40 S CB -0.059 63.301 63.200 0.267 0.000 0.773 40 S HN 0.603 nan 8.310 nan 0.000 0.504 41 Q N 0.894 120.762 119.800 0.114 0.000 2.319 41 Q HA 0.450 4.790 4.340 0.000 0.000 0.202 41 Q C 0.582 176.633 176.000 0.086 0.000 0.896 41 Q CA 0.343 56.206 55.803 0.100 0.000 0.942 41 Q CB 0.249 29.028 28.738 0.068 0.000 1.083 41 Q HN 0.718 nan 8.270 nan 0.000 0.510 42 A N 1.868 124.734 122.820 0.077 0.000 2.477 42 A HA 0.336 4.656 4.320 0.000 0.000 0.246 42 A C 0.403 177.993 177.584 0.011 0.000 1.078 42 A CA 0.296 52.358 52.037 0.042 0.000 0.770 42 A CB 0.097 19.121 19.000 0.040 0.000 1.011 42 A HN 0.217 nan 8.150 nan 0.000 0.494 43 T N -0.200 114.329 114.554 -0.043 0.000 2.912 43 T HA 0.591 4.941 4.350 0.000 0.000 0.299 43 T C -0.916 173.707 174.700 -0.129 0.000 1.052 43 T CA -0.846 61.155 62.100 -0.165 0.000 0.996 43 T CB 1.448 70.190 68.868 -0.209 0.000 1.070 43 T HN 0.659 nan 8.240 nan 0.000 0.465 44 N N 0.109 118.713 118.700 -0.160 0.000 2.504 44 N HA 0.565 5.305 4.740 0.000 0.000 0.280 44 N C -0.173 175.281 175.510 -0.093 0.000 1.052 44 N CA -0.428 52.572 53.050 -0.083 0.000 0.887 44 N CB 1.291 39.758 38.487 -0.034 0.000 1.323 44 N HN 0.993 nan 8.380 nan 0.000 0.509 45 R N 2.199 122.659 120.500 -0.066 0.000 2.390 45 R HA 0.476 4.816 4.340 0.000 0.000 0.291 45 R C -0.466 175.824 176.300 -0.016 0.000 1.070 45 R CA -0.339 55.733 56.100 -0.047 0.000 1.014 45 R CB -0.224 30.058 30.300 -0.029 0.000 1.007 45 R HN 0.746 nan 8.270 nan 0.000 0.466 46 N N 0.418 119.116 118.700 -0.003 0.000 2.384 46 N HA 0.217 4.957 4.740 0.000 0.000 0.301 46 N C 1.023 176.542 175.510 0.016 0.000 1.133 46 N CA 0.125 53.183 53.050 0.014 0.000 0.853 46 N CB 2.032 40.538 38.487 0.030 0.000 1.241 46 N HN 0.683 nan 8.380 nan 0.000 0.502 47 T N -1.878 112.687 114.554 0.019 0.000 2.737 47 T HA -0.240 4.110 4.350 0.000 0.000 0.269 47 T C 0.951 175.661 174.700 0.017 0.000 1.040 47 T CA 1.527 63.637 62.100 0.017 0.000 1.142 47 T CB -0.329 68.550 68.868 0.018 0.000 0.861 47 T HN 0.655 nan 8.240 nan 0.000 0.456 48 D N 1.551 121.964 120.400 0.023 0.000 2.352 48 D HA 0.174 4.814 4.640 0.000 0.000 0.232 48 D C 1.609 177.915 176.300 0.010 0.000 1.055 48 D CA 0.632 54.644 54.000 0.020 0.000 0.891 48 D CB -0.919 39.901 40.800 0.033 0.000 0.897 48 D HN 0.660 nan 8.370 nan 0.000 0.529 49 G N 0.158 108.965 108.800 0.011 0.000 2.179 49 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 49 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 49 G C 0.387 175.296 174.900 0.015 0.000 0.977 49 G CA 0.507 45.612 45.100 0.009 0.000 0.641 49 G HN 0.814 nan 8.290 nan 0.000 0.533 50 S N -0.503 115.210 115.700 0.021 0.000 2.652 50 S HA 0.804 5.274 4.470 0.000 0.000 0.270 50 S C 0.013 174.631 174.600 0.030 0.000 1.243 50 S CA 0.481 58.704 58.200 0.039 0.000 0.999 50 S CB 2.215 65.444 63.200 0.048 0.000 0.973 50 S HN 0.656 nan 8.310 nan 0.000 0.544 51 T N 1.379 115.955 114.554 0.037 0.000 2.907 51 T HA 0.493 4.843 4.350 0.000 0.000 0.292 51 T C -1.463 173.128 174.700 -0.182 0.000 1.043 51 T CA -0.792 61.224 62.100 -0.140 0.000 1.003 51 T CB 1.328 70.014 68.868 -0.304 0.000 1.084 51 T HN 0.637 nan 8.240 nan 0.000 0.483 52 D N 1.169 121.424 120.400 -0.241 0.000 2.168 52 D HA 0.415 5.056 4.640 0.000 0.000 0.246 52 D C -0.967 175.157 176.300 -0.293 0.000 1.050 52 D CA -0.047 53.892 54.000 -0.102 0.000 0.857 52 D CB 1.247 42.053 40.800 0.010 0.000 1.169 52 D HN 0.416 nan 8.370 nan 0.000 0.453 53 Y N 0.105 120.470 120.300 0.108 0.000 2.462 53 Y HA 0.512 5.062 4.550 0.000 0.000 0.346 53 Y C 1.056 177.009 175.900 0.090 0.000 0.976 53 Y CA -0.281 57.873 58.100 0.090 0.000 1.044 53 Y CB 2.271 40.781 38.460 0.083 0.000 1.230 53 Y HN 0.662 nan 8.280 nan 0.000 0.455 54 G N 0.016 108.959 108.800 0.238 0.000 2.698 54 G HA2 -0.156 3.804 3.960 0.000 0.000 0.225 54 G HA3 -0.156 3.804 3.960 0.000 0.000 0.225 54 G C 0.608 175.582 174.900 0.123 0.000 1.345 54 G CA -0.295 44.909 45.100 0.173 0.000 0.871 54 G HN 1.333 nan 8.290 nan 0.000 0.540 55 V N -1.911 118.056 119.914 0.088 0.000 2.594 55 V HA 0.179 4.299 4.120 0.000 0.000 0.253 55 V C 2.257 178.354 176.094 0.005 0.000 1.069 55 V CA 2.556 64.887 62.300 0.052 0.000 1.082 55 V CB -0.489 31.335 31.823 0.002 0.000 0.680 55 V HN 0.735 nan 8.190 nan 0.000 0.469 56 L N 0.014 121.244 121.223 0.011 0.000 2.769 56 L HA 0.353 4.693 4.340 0.000 0.000 0.240 56 L C 0.523 177.532 176.870 0.230 0.000 1.163 56 L CA -0.130 54.707 54.840 -0.005 0.000 0.962 56 L CB -0.010 41.966 42.059 -0.138 0.000 1.258 56 L HN 0.309 nan 8.230 nan 0.000 0.513 57 Q N 0.988 120.900 119.800 0.186 0.000 2.453 57 Q HA -0.177 4.163 4.340 0.000 0.000 0.330 57 Q C -0.237 175.912 176.000 0.250 0.000 1.417 57 Q CA 0.978 56.899 55.803 0.196 0.000 0.902 57 Q CB -1.683 27.157 28.738 0.169 0.000 1.154 57 Q HN 0.497 nan 8.270 nan 0.000 0.395 58 I N 0.960 121.689 120.570 0.266 0.000 2.519 58 I HA 0.121 4.291 4.170 0.000 0.000 0.287 58 I C 1.199 177.520 176.117 0.341 0.000 1.047 58 I CA -0.160 61.302 61.300 0.269 0.000 1.381 58 I CB 0.775 38.909 38.000 0.222 0.000 1.417 58 I HN 0.151 nan 8.210 nan 0.000 0.540 59 N N 3.426 122.374 118.700 0.415 0.000 2.479 59 N HA 0.054 4.794 4.740 0.000 0.000 0.285 59 N C 0.854 176.591 175.510 0.379 0.000 1.075 59 N CA -0.184 53.097 53.050 0.384 0.000 0.967 59 N CB 1.491 40.199 38.487 0.368 0.000 1.137 59 N HN 0.680 nan 8.380 nan 0.000 0.472 60 S N 3.338 119.215 115.700 0.296 0.000 2.515 60 S HA -0.084 4.386 4.470 0.000 0.000 0.231 60 S C 1.690 176.294 174.600 0.006 0.000 0.987 60 S CA 0.383 58.697 58.200 0.191 0.000 0.936 60 S CB 0.005 63.354 63.200 0.250 0.000 0.766 60 S HN 0.675 nan 8.310 nan 0.000 0.528 61 R N -0.358 120.097 120.500 -0.074 0.000 2.115 61 R HA 0.004 4.345 4.340 0.000 0.000 0.230 61 R C 1.165 176.982 176.300 -0.805 0.000 1.111 61 R CA 1.559 57.407 56.100 -0.418 0.000 0.976 61 R CB -0.058 29.990 30.300 -0.420 0.000 0.870 61 R HN 0.607 nan 8.270 nan 0.000 0.445 62 W N -2.713 118.466 121.300 -0.202 0.000 2.968 62 W HA 0.212 4.872 4.660 0.000 0.000 0.253 62 W C 1.121 177.295 176.519 -0.575 0.000 1.150 62 W CA -0.657 56.376 57.345 -0.520 0.000 1.463 62 W CB -0.032 28.906 29.460 -0.870 0.000 0.906 62 W HN 0.011 nan 8.180 nan 0.000 0.650 63 W N -0.449 120.960 121.300 0.181 0.000 2.866 63 W HA 0.256 4.916 4.660 0.000 0.000 0.258 63 W C 0.597 177.160 176.519 0.074 0.000 1.183 63 W CA 0.040 57.468 57.345 0.137 0.000 1.451 63 W CB 0.006 29.551 29.460 0.142 0.000 0.959 63 W HN -0.329 nan 8.180 nan 0.000 0.622 64 c N -0.285 118.443 118.600 0.214 0.000 2.898 64 c HA 0.644 5.214 4.570 0.000 0.000 0.304 64 c C -0.570 173.532 174.090 0.020 0.000 1.237 64 c CA -1.307 55.083 56.329 0.102 0.000 1.529 64 c CB 0.934 43.494 42.510 0.082 0.000 2.021 64 c HN 0.162 nan 8.230 nan 0.000 0.474 65 N N 1.338 120.024 118.700 -0.023 0.000 2.426 65 N HA 0.353 5.093 4.740 0.000 0.000 0.257 65 N C 0.375 175.841 175.510 -0.073 0.000 1.002 65 N CA -0.076 52.947 53.050 -0.044 0.000 0.942 65 N CB 0.943 39.404 38.487 -0.043 0.000 1.112 65 N HN 0.847 nan 8.380 nan 0.000 0.499 66 D N 2.392 122.757 120.400 -0.059 0.000 2.369 66 D HA 0.158 4.798 4.640 0.000 0.000 0.211 66 D C 1.067 177.351 176.300 -0.027 0.000 1.077 66 D CA 0.187 54.143 54.000 -0.073 0.000 0.842 66 D CB -0.510 40.281 40.800 -0.017 0.000 0.947 66 D HN 0.682 nan 8.370 nan 0.000 0.509 67 G N 1.496 110.281 108.800 -0.026 0.000 2.166 67 G HA2 -0.390 3.570 3.960 0.000 0.000 0.260 67 G HA3 -0.390 3.570 3.960 0.000 0.000 0.260 67 G C 0.912 175.808 174.900 -0.006 0.000 0.986 67 G CA 0.558 45.647 45.100 -0.019 0.000 0.683 67 G HN 0.580 nan 8.290 nan 0.000 0.527 68 R N -0.646 119.859 120.500 0.007 0.000 2.539 68 R HA 0.200 4.541 4.340 0.000 0.000 0.342 68 R C -0.388 175.919 176.300 0.012 0.000 0.941 68 R CA 0.583 56.693 56.100 0.017 0.000 1.146 68 R CB 0.636 30.963 30.300 0.045 0.000 1.541 68 R HN 0.239 nan 8.270 nan 0.000 0.525 69 T N 3.163 117.715 114.554 -0.004 0.000 2.772 69 T HA 0.381 4.731 4.350 0.000 0.000 0.288 69 T C -2.701 171.965 174.700 -0.058 0.000 0.994 69 T CA -1.354 60.733 62.100 -0.022 0.000 0.951 69 T CB 1.909 70.766 68.868 -0.019 0.000 0.933 69 T HN 0.010 nan 8.240 nan 0.000 0.447 70 P HA 0.255 nan 4.420 nan 0.000 0.260 70 P C 0.880 178.110 177.300 -0.116 0.000 1.207 70 P CA 0.719 63.778 63.100 -0.069 0.000 0.780 70 P CB 0.070 31.740 31.700 -0.050 0.000 0.789 71 G N 2.339 111.062 108.800 -0.128 0.000 2.182 71 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 71 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 71 G C 0.380 175.109 174.900 -0.286 0.000 1.042 71 G CA 0.033 45.023 45.100 -0.183 0.000 0.775 71 G HN 0.723 nan 8.290 nan 0.000 0.501 72 S N -0.483 115.074 115.700 -0.239 0.000 2.537 72 S HA 0.371 4.842 4.470 0.000 0.000 0.286 72 S C 1.794 176.224 174.600 -0.283 0.000 1.299 72 S CA 0.175 58.207 58.200 -0.281 0.000 1.067 72 S CB 0.475 63.579 63.200 -0.160 0.000 0.864 72 S HN 0.389 nan 8.310 nan 0.000 0.494 73 R N 3.438 123.712 120.500 -0.378 0.000 2.254 73 R HA 0.142 4.482 4.340 0.000 0.000 0.195 73 R C 0.652 176.869 176.300 -0.139 0.000 0.957 73 R CA 0.311 56.258 56.100 -0.256 0.000 1.024 73 R CB -1.423 28.712 30.300 -0.275 0.000 0.952 73 R HN 0.957 nan 8.270 nan 0.000 0.484 74 N N 1.447 120.075 118.700 -0.120 0.000 2.688 74 N HA -0.184 4.556 4.740 0.000 0.000 0.258 74 N C 0.382 175.903 175.510 0.018 0.000 1.016 74 N CA -0.248 52.785 53.050 -0.029 0.000 0.747 74 N CB -0.557 37.916 38.487 -0.023 0.000 0.895 74 N HN 0.188 nan 8.380 nan 0.000 0.543 75 L N -0.879 120.354 121.223 0.016 0.000 2.201 75 L HA -0.161 4.179 4.340 0.000 0.000 0.212 75 L C 2.157 179.151 176.870 0.206 0.000 1.105 75 L CA 1.027 55.912 54.840 0.075 0.000 0.775 75 L CB -0.136 41.890 42.059 -0.056 0.000 0.913 75 L HN 0.551 nan 8.230 nan 0.000 0.440 76 c N -0.559 118.207 118.600 0.277 0.000 2.576 76 c HA 0.085 4.656 4.570 0.000 0.000 0.267 76 c C 1.308 175.468 174.090 0.117 0.000 1.364 76 c CA -0.284 56.176 56.329 0.218 0.000 1.723 76 c CB -1.955 40.695 42.510 0.232 0.000 1.778 76 c HN 0.678 nan 8.230 nan 0.000 0.572 77 N N 0.764 119.517 118.700 0.088 0.000 2.725 77 N HA -0.187 4.554 4.740 0.000 0.000 0.251 77 N C -0.567 174.963 175.510 0.032 0.000 1.031 77 N CA 0.667 53.745 53.050 0.047 0.000 0.720 77 N CB -0.843 37.668 38.487 0.041 0.000 0.930 77 N HN 0.773 nan 8.380 nan 0.000 0.543 78 I N -3.998 116.591 120.570 0.032 0.000 2.865 78 I HA 0.688 4.858 4.170 0.000 0.000 0.302 78 I C -2.612 173.497 176.117 -0.013 0.000 1.140 78 I CA -2.458 58.848 61.300 0.009 0.000 1.021 78 I CB 2.468 40.477 38.000 0.014 0.000 1.233 78 I HN -0.234 nan 8.210 nan 0.000 0.427 79 P HA 0.122 nan 4.420 nan 0.000 0.271 79 P C 0.475 177.702 177.300 -0.122 0.000 1.216 79 P CA -0.166 62.890 63.100 -0.073 0.000 0.776 79 P CB 1.264 32.924 31.700 -0.066 0.000 0.881 80 c N 1.609 120.074 118.600 -0.225 0.000 2.409 80 c HA -0.119 4.452 4.570 0.000 0.000 0.284 80 c C 2.926 176.778 174.090 -0.397 0.000 1.354 80 c CA 1.683 57.757 56.329 -0.426 0.000 1.787 80 c CB -1.930 39.996 42.510 -0.973 0.000 1.900 80 c HN 0.706 nan 8.230 nan 0.000 0.520 81 S N 1.894 117.437 115.700 -0.263 0.000 2.419 81 S HA -0.090 4.381 4.470 0.000 0.000 0.233 81 S C 1.967 176.525 174.600 -0.071 0.000 1.016 81 S CA 1.234 59.349 58.200 -0.142 0.000 0.974 81 S CB -0.506 62.640 63.200 -0.090 0.000 0.786 81 S HN 0.641 nan 8.310 nan 0.000 0.492 82 A N 2.056 124.835 122.820 -0.067 0.000 1.978 82 A HA 0.106 4.427 4.320 0.000 0.000 0.220 82 A C 2.176 179.749 177.584 -0.018 0.000 1.170 82 A CA 1.351 53.367 52.037 -0.036 0.000 0.636 82 A CB -0.821 18.158 19.000 -0.034 0.000 0.810 82 A HN 0.595 nan 8.150 nan 0.000 0.448 83 L N -1.153 120.062 121.223 -0.014 0.000 2.552 83 L HA -0.081 4.259 4.340 0.000 0.000 0.227 83 L C 2.109 179.026 176.870 0.078 0.000 1.146 83 L CA 0.580 55.441 54.840 0.035 0.000 0.858 83 L CB -0.317 41.788 42.059 0.077 0.000 0.969 83 L HN 0.480 nan 8.230 nan 0.000 0.451 84 Q N -0.904 118.935 119.800 0.066 0.000 2.319 84 Q HA 0.091 4.431 4.340 0.000 0.000 0.202 84 Q C 0.989 177.036 176.000 0.078 0.000 0.896 84 Q CA -0.200 55.662 55.803 0.098 0.000 0.942 84 Q CB 0.670 29.470 28.738 0.102 0.000 1.083 84 Q HN 0.273 nan 8.270 nan 0.000 0.510 85 S N 0.403 116.138 115.700 0.058 0.000 2.580 85 S HA 0.000 4.471 4.470 0.000 0.000 0.266 85 S C 1.294 175.943 174.600 0.082 0.000 1.354 85 S CA 0.070 58.297 58.200 0.045 0.000 1.008 85 S CB 0.835 64.049 63.200 0.024 0.000 0.898 85 S HN 0.413 nan 8.310 nan 0.000 0.555 86 S N 1.166 116.889 115.700 0.037 0.000 2.561 86 S HA 0.026 4.497 4.470 0.000 0.000 0.225 86 S C 0.280 174.973 174.600 0.156 0.000 0.977 86 S CA 0.074 58.297 58.200 0.039 0.000 0.926 86 S CB -0.236 62.901 63.200 -0.104 0.000 0.769 86 S HN 0.735 nan 8.310 nan 0.000 0.533 87 D N 1.150 121.600 120.400 0.083 0.000 2.316 87 D HA 0.264 4.905 4.640 0.000 0.000 0.245 87 D C 0.490 176.782 176.300 -0.014 0.000 1.171 87 D CA -0.612 53.412 54.000 0.040 0.000 0.856 87 D CB 0.920 41.721 40.800 0.003 0.000 1.090 87 D HN 0.079 nan 8.370 nan 0.000 0.476 88 I N 3.375 123.891 120.570 -0.091 0.000 3.176 88 I HA -0.149 4.021 4.170 0.000 0.000 0.275 88 I C 1.860 177.736 176.117 -0.402 0.000 1.298 88 I CA 0.833 61.990 61.300 -0.237 0.000 1.445 88 I CB -0.089 37.727 38.000 -0.307 0.000 1.075 88 I HN 0.400 nan 8.210 nan 0.000 0.482 89 T N 0.665 114.932 114.554 -0.479 0.000 2.653 89 T HA -0.283 4.067 4.350 0.000 0.000 0.268 89 T C 1.964 176.518 174.700 -0.242 0.000 1.035 89 T CA 1.803 63.616 62.100 -0.477 0.000 1.154 89 T CB -0.522 68.227 68.868 -0.198 0.000 0.862 89 T HN 0.520 nan 8.240 nan 0.000 0.441 90 A N 0.925 123.655 122.820 -0.150 0.000 1.929 90 A HA -0.045 4.275 4.320 0.000 0.000 0.216 90 A C 2.573 180.101 177.584 -0.094 0.000 1.176 90 A CA 1.819 53.803 52.037 -0.089 0.000 0.628 90 A CB -1.101 17.869 19.000 -0.051 0.000 0.816 90 A HN 0.474 nan 8.150 nan 0.000 0.444 91 T N 0.550 115.034 114.554 -0.116 0.000 2.684 91 T HA -0.104 4.247 4.350 0.000 0.000 0.267 91 T C 2.239 176.828 174.700 -0.185 0.000 1.036 91 T CA 1.815 63.843 62.100 -0.118 0.000 1.148 91 T CB -0.479 68.311 68.868 -0.131 0.000 0.863 91 T HN 0.589 nan 8.240 nan 0.000 0.436 92 A N 2.372 125.035 122.820 -0.263 0.000 1.902 92 A HA -0.153 4.167 4.320 0.000 0.000 0.217 92 A C 2.253 179.668 177.584 -0.282 0.000 1.181 92 A CA 1.551 53.394 52.037 -0.323 0.000 0.623 92 A CB -0.615 18.203 19.000 -0.305 0.000 0.818 92 A HN 0.406 nan 8.150 nan 0.000 0.443 93 N N -0.423 118.164 118.700 -0.188 0.000 2.142 93 N HA -0.140 4.600 4.740 0.000 0.000 0.186 93 N C 1.780 177.227 175.510 -0.104 0.000 1.023 93 N CA 1.482 54.450 53.050 -0.136 0.000 0.852 93 N CB -1.008 37.437 38.487 -0.070 0.000 0.998 93 N HN 0.584 nan 8.380 nan 0.000 0.424 94 c N 1.006 119.560 118.600 -0.076 0.000 2.466 94 c HA 0.208 4.778 4.570 0.000 0.000 0.278 94 c C 2.792 176.831 174.090 -0.084 0.000 1.288 94 c CA 0.858 57.168 56.329 -0.031 0.000 1.722 94 c CB -1.187 41.334 42.510 0.017 0.000 2.017 94 c HN 0.462 nan 8.230 nan 0.000 0.488 95 A N 0.446 123.215 122.820 -0.084 0.000 1.940 95 A HA -0.209 4.111 4.320 0.000 0.000 0.219 95 A C 2.193 179.774 177.584 -0.005 0.000 1.176 95 A CA 1.900 53.949 52.037 0.019 0.000 0.631 95 A CB -0.600 18.343 19.000 -0.095 0.000 0.814 95 A HN 0.769 nan 8.150 nan 0.000 0.446 96 K N -0.238 120.038 120.400 -0.206 0.000 2.097 96 K HA -0.151 4.169 4.320 0.000 0.000 0.206 96 K C 2.042 178.666 176.600 0.039 0.000 1.049 96 K CA 1.671 57.810 56.287 -0.246 0.000 0.933 96 K CB -0.161 32.014 32.500 -0.541 0.000 0.717 96 K HN 0.474 nan 8.250 nan 0.000 0.442 97 K N 0.678 121.082 120.400 0.007 0.000 2.057 97 K HA -0.063 4.257 4.320 0.000 0.000 0.206 97 K C 2.108 178.709 176.600 0.003 0.000 1.050 97 K CA 1.148 57.478 56.287 0.071 0.000 0.935 97 K CB -0.111 32.465 32.500 0.127 0.000 0.715 97 K HN 0.091 nan 8.250 nan 0.000 0.439 98 I N 1.186 121.614 120.570 -0.237 0.000 2.226 98 I HA -0.257 3.913 4.170 0.000 0.000 0.245 98 I C 2.346 178.371 176.117 -0.154 0.000 1.100 98 I CA 1.191 62.197 61.300 -0.491 0.000 1.374 98 I CB -0.451 37.086 38.000 -0.773 0.000 1.057 98 I HN 0.023 nan 8.210 nan 0.000 0.413 99 V N -2.896 117.056 119.914 0.062 0.000 2.719 99 V HA -0.100 4.020 4.120 0.000 0.000 0.252 99 V C 2.274 178.470 176.094 0.171 0.000 1.065 99 V CA 1.553 63.940 62.300 0.144 0.000 1.086 99 V CB -0.739 31.289 31.823 0.341 0.000 0.700 99 V HN 0.262 nan 8.190 nan 0.000 0.467 100 S N 0.387 116.213 115.700 0.211 0.000 2.465 100 S HA -0.140 4.330 4.470 0.000 0.000 0.241 100 S C 1.342 176.008 174.600 0.110 0.000 1.000 100 S CA 1.728 60.031 58.200 0.172 0.000 0.964 100 S CB -0.306 63.010 63.200 0.193 0.000 0.763 100 S HN 0.760 nan 8.310 nan 0.000 0.512 101 D N -0.798 119.657 120.400 0.092 0.000 2.538 101 D HA 0.266 4.906 4.640 0.000 0.000 0.241 101 D C 0.745 177.073 176.300 0.047 0.000 1.297 101 D CA 0.154 54.200 54.000 0.076 0.000 0.804 101 D CB 1.028 41.889 40.800 0.101 0.000 1.122 101 D HN 0.380 nan 8.370 nan 0.000 0.519 102 G N 0.650 109.462 108.800 0.020 0.000 3.234 102 G HA2 0.157 4.117 3.960 0.000 0.000 0.159 102 G HA3 0.157 4.117 3.960 0.000 0.000 0.159 102 G C 0.039 174.928 174.900 -0.017 0.000 1.175 102 G CA -0.345 44.747 45.100 -0.012 0.000 0.900 102 G HN -0.036 nan 8.290 nan 0.000 0.621 103 D N 0.448 120.821 120.400 -0.045 0.000 2.644 103 D HA 0.274 4.914 4.640 0.000 0.000 0.252 103 D C 1.473 177.742 176.300 -0.051 0.000 1.254 103 D CA 0.715 54.696 54.000 -0.031 0.000 0.884 103 D CB -0.658 40.122 40.800 -0.032 0.000 1.034 103 D HN 0.925 nan 8.370 nan 0.000 0.473 104 G N 1.486 110.256 108.800 -0.049 0.000 2.634 104 G HA2 -0.423 3.537 3.960 0.000 0.000 0.309 104 G HA3 -0.423 3.537 3.960 0.000 0.000 0.309 104 G C 0.960 175.628 174.900 -0.388 0.000 1.265 104 G CA 0.651 45.677 45.100 -0.124 0.000 0.998 104 G HN 0.380 nan 8.290 nan 0.000 0.551 105 M N 1.636 120.736 119.600 -0.833 0.000 2.630 105 M HA 0.018 4.498 4.480 0.000 0.000 0.254 105 M C 2.067 178.016 176.300 -0.584 0.000 1.092 105 M CA 0.684 55.363 55.300 -1.035 0.000 1.087 105 M CB -0.360 30.872 32.600 -2.281 0.000 1.453 105 M HN 0.463 nan 8.290 nan 0.000 0.509 106 N N 0.995 119.554 118.700 -0.235 0.000 2.443 106 N HA -0.086 4.654 4.740 0.000 0.000 0.184 106 N C 1.653 177.129 175.510 -0.057 0.000 1.037 106 N CA 1.080 54.170 53.050 0.067 0.000 0.896 106 N CB -0.072 38.471 38.487 0.093 0.000 0.959 106 N HN 0.354 nan 8.380 nan 0.000 0.442 107 A N 0.721 123.374 122.820 -0.279 0.000 1.986 107 A HA -0.146 4.174 4.320 0.000 0.000 0.220 107 A C 0.700 177.959 177.584 -0.541 0.000 1.171 107 A CA 0.841 52.569 52.037 -0.516 0.000 0.640 107 A CB -0.307 18.114 19.000 -0.965 0.000 0.811 107 A HN 0.318 nan 8.150 nan 0.000 0.451 108 W N 0.252 121.508 121.300 -0.074 0.000 2.308 108 W HA 0.390 5.051 4.660 0.000 0.000 0.311 108 W C 1.218 177.799 176.519 0.104 0.000 1.088 108 W CA -0.292 57.056 57.345 0.006 0.000 1.309 108 W CB 0.971 30.414 29.460 -0.028 0.000 1.229 108 W HN 0.155 nan 8.180 nan 0.000 0.427 109 V N 3.114 123.156 119.914 0.213 0.000 2.515 109 V HA -0.198 3.922 4.120 0.000 0.000 0.250 109 V C 1.836 178.034 176.094 0.173 0.000 1.058 109 V CA 2.526 64.920 62.300 0.157 0.000 1.064 109 V CB -0.367 31.504 31.823 0.080 0.000 0.675 109 V HN 0.491 nan 8.190 nan 0.000 0.461 110 A N -0.593 122.366 122.820 0.233 0.000 2.015 110 A HA -0.176 4.144 4.320 0.000 0.000 0.219 110 A C 1.899 179.624 177.584 0.235 0.000 1.163 110 A CA 1.620 53.808 52.037 0.251 0.000 0.646 110 A CB -1.063 18.107 19.000 0.284 0.000 0.806 110 A HN 0.932 nan 8.150 nan 0.000 0.448 111 W N 0.887 122.236 121.300 0.082 0.000 2.379 111 W HA -0.164 4.496 4.660 0.000 0.000 0.307 111 W C 2.267 178.768 176.519 -0.031 0.000 1.200 111 W CA 1.872 59.217 57.345 0.000 0.000 1.297 111 W CB -0.174 29.270 29.460 -0.027 0.000 1.140 111 W HN 0.239 nan 8.180 nan 0.000 0.507 112 R N 0.344 120.898 120.500 0.090 0.000 2.091 112 R HA -0.175 4.165 4.340 0.000 0.000 0.238 112 R C 2.149 178.264 176.300 -0.308 0.000 1.136 112 R CA 2.090 58.073 56.100 -0.195 0.000 0.959 112 R CB -0.542 29.758 30.300 -0.000 0.000 0.856 112 R HN 0.236 nan 8.270 nan 0.000 0.437 113 K N -0.863 119.388 120.400 -0.247 0.000 2.155 113 K HA -0.047 4.273 4.320 0.000 0.000 0.203 113 K C 1.509 177.751 176.600 -0.596 0.000 1.052 113 K CA 0.881 56.921 56.287 -0.411 0.000 0.948 113 K CB 0.133 32.349 32.500 -0.475 0.000 0.728 113 K HN 0.382 nan 8.250 nan 0.000 0.448 114 H N -2.183 116.633 119.070 -0.423 0.000 3.046 114 H HA 0.191 4.747 4.556 0.000 0.000 0.262 114 H C 1.230 176.318 175.328 -0.399 0.000 1.044 114 H CA 0.185 55.904 56.048 -0.548 0.000 1.209 114 H CB 0.790 29.840 29.762 -1.187 0.000 1.507 114 H HN 0.158 nan 8.280 nan 0.000 0.507 115 c N -0.177 118.192 118.600 -0.385 0.000 2.709 115 c HA 0.150 4.720 4.570 0.000 0.000 0.504 115 c C 1.165 174.944 174.090 -0.517 0.000 1.338 115 c CA -0.407 55.696 56.329 -0.376 0.000 2.606 115 c CB 0.841 43.090 42.510 -0.435 0.000 3.196 115 c HN 0.194 nan 8.230 nan 0.000 0.538 116 K N 1.392 121.192 120.400 -1.000 0.000 2.484 116 K HA 0.339 4.659 4.320 0.000 0.000 0.280 116 K C 1.135 177.503 176.600 -0.386 0.000 1.013 116 K CA 1.329 57.072 56.287 -0.906 0.000 1.029 116 K CB -0.095 31.660 32.500 -1.242 0.000 0.902 116 K HN 0.693 nan 8.250 nan 0.000 0.481 117 G N 2.363 111.047 108.800 -0.193 0.000 2.179 117 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 117 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 117 G C 0.054 174.915 174.900 -0.065 0.000 0.977 117 G CA 0.658 45.696 45.100 -0.103 0.000 0.641 117 G HN 0.881 nan 8.290 nan 0.000 0.533 118 T N -2.043 112.479 114.554 -0.053 0.000 2.924 118 T HA 0.562 4.912 4.350 0.000 0.000 0.291 118 T C -0.445 174.287 174.700 0.053 0.000 1.045 118 T CA 0.137 62.237 62.100 0.000 0.000 1.015 118 T CB 2.412 71.287 68.868 0.011 0.000 1.103 118 T HN 0.281 nan 8.240 nan 0.000 0.496 119 D N 1.152 121.593 120.400 0.069 0.000 2.412 119 D HA 0.054 4.694 4.640 0.000 0.000 0.257 119 D C 1.269 177.673 176.300 0.174 0.000 1.217 119 D CA -0.268 53.790 54.000 0.097 0.000 0.897 119 D CB 0.639 41.478 40.800 0.066 0.000 1.132 119 D HN 0.570 nan 8.370 nan 0.000 0.493 120 V N 1.927 121.973 119.914 0.220 0.000 3.621 120 V HA 0.202 4.323 4.120 0.000 0.000 0.285 120 V C 2.033 178.324 176.094 0.329 0.000 1.346 120 V CA -0.029 62.497 62.300 0.378 0.000 1.104 120 V CB -0.439 31.576 31.823 0.319 0.000 0.913 120 V HN 0.389 nan 8.190 nan 0.000 0.432 121 R N 0.470 121.089 120.500 0.198 0.000 2.127 121 R HA -0.066 4.274 4.340 0.000 0.000 0.238 121 R C 2.284 178.657 176.300 0.122 0.000 1.134 121 R CA 1.475 57.666 56.100 0.152 0.000 0.975 121 R CB -0.536 29.822 30.300 0.098 0.000 0.865 121 R HN 0.482 nan 8.270 nan 0.000 0.447 122 V N -0.167 119.791 119.914 0.073 0.000 2.568 122 V HA -0.208 3.912 4.120 0.000 0.000 0.253 122 V C 1.097 177.114 176.094 -0.127 0.000 1.072 122 V CA 1.518 63.786 62.300 -0.054 0.000 1.084 122 V CB -0.336 31.410 31.823 -0.129 0.000 0.676 122 V HN 0.425 nan 8.190 nan 0.000 0.469 123 W N 0.224 121.579 121.300 0.091 0.000 2.525 123 W HA 0.067 4.727 4.660 0.000 0.000 0.259 123 W C 1.887 178.457 176.519 0.086 0.000 1.253 123 W CA 1.245 58.654 57.345 0.107 0.000 1.262 123 W CB -0.046 29.498 29.460 0.140 0.000 1.122 123 W HN 0.412 nan 8.180 nan 0.000 0.607 124 I N -2.392 118.304 120.570 0.210 0.000 4.009 124 I HA 0.257 4.427 4.170 0.000 0.000 0.331 124 I C 0.704 176.866 176.117 0.075 0.000 1.462 124 I CA -0.446 60.940 61.300 0.142 0.000 1.117 124 I CB -0.473 37.612 38.000 0.142 0.000 1.091 124 I HN -0.333 nan 8.210 nan 0.000 0.410 125 K N 2.308 122.735 120.400 0.044 0.000 2.326 125 K HA 0.274 4.595 4.320 0.000 0.000 0.275 125 K C 1.198 177.803 176.600 0.009 0.000 1.018 125 K CA 1.146 57.443 56.287 0.016 0.000 0.962 125 K CB 0.635 33.126 32.500 -0.014 0.000 0.953 125 K HN 0.478 nan 8.250 nan 0.000 0.475 126 G N 2.698 111.504 108.800 0.009 0.000 2.184 126 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 126 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 126 G C 0.758 175.665 174.900 0.013 0.000 0.975 126 G CA 0.396 45.499 45.100 0.006 0.000 0.642 126 G HN 0.688 nan 8.290 nan 0.000 0.536 127 c N 0.011 118.624 118.600 0.021 0.000 2.696 127 c HA 0.615 5.185 4.570 0.000 0.000 0.264 127 c C 2.054 176.155 174.090 0.018 0.000 1.288 127 c CA 1.319 57.661 56.329 0.021 0.000 1.717 127 c CB -1.046 41.482 42.510 0.029 0.000 1.893 127 c HN 1.870 nan 8.230 nan 0.000 0.577 128 R N 0.082 120.593 120.500 0.018 0.000 3.267 128 R HA -0.159 4.181 4.340 0.000 0.000 0.254 128 R C -0.388 175.922 176.300 0.017 0.000 0.993 128 R CA 1.416 57.526 56.100 0.016 0.000 0.670 128 R CB -3.064 27.243 30.300 0.011 0.000 1.125 128 R HN 0.707 nan 8.270 nan 0.000 0.434 129 L N 0.000 121.238 121.223 0.024 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.856 54.840 0.026 0.000 0.813 129 L CB 0.000 42.079 42.059 0.033 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502