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 2d60_1_D DATA FIRST_RESID 2 DATA SEQUENCE HLTPEEKSAV TALWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSTP DATA SEQUENCE DAVMGNPKVK AHGKKVLGAF SDGLAHLDNL KGTFATLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGKE FTPPVQAAYQ KVVAGVANAL AHKYH 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.306 175.328 -0.036 0.000 0.993 2 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 2 H CB 0.000 29.748 29.762 -0.022 0.000 1.292 3 L N 2.895 124.177 121.223 0.099 0.000 2.326 3 L HA 0.251 4.593 4.340 0.004 0.000 0.278 3 L C 1.253 178.135 176.870 0.020 0.000 1.092 3 L CA -0.016 54.832 54.840 0.014 0.000 0.810 3 L CB 1.411 43.450 42.059 -0.033 0.000 1.153 3 L HN 0.594 nan 8.230 nan 0.000 0.439 4 T N 0.135 114.674 114.554 -0.024 0.000 2.828 4 T HA 0.218 4.570 4.350 0.004 0.000 0.290 4 T C -1.826 172.861 174.700 -0.021 0.000 1.019 4 T CA -1.431 60.656 62.100 -0.023 0.000 1.031 4 T CB 1.077 69.918 68.868 -0.045 0.000 1.001 4 T HN 0.348 nan 8.240 nan 0.000 0.531 5 P HA -0.145 nan 4.420 nan 0.000 0.215 5 P C 1.754 179.039 177.300 -0.025 0.000 1.153 5 P CA 1.071 64.160 63.100 -0.019 0.000 0.853 5 P CB 0.006 31.698 31.700 -0.013 0.000 0.788 6 E N 0.527 120.712 120.200 -0.025 0.000 2.204 6 E HA -0.204 4.148 4.350 0.004 0.000 0.194 6 E C 1.595 178.176 176.600 -0.031 0.000 0.989 6 E CA 1.328 57.713 56.400 -0.025 0.000 0.824 6 E CB -0.863 28.823 29.700 -0.023 0.000 0.756 6 E HN 0.355 nan 8.360 nan 0.000 0.477 7 E N 1.080 121.256 120.200 -0.040 0.000 2.072 7 E HA -0.075 4.278 4.350 0.004 0.000 0.190 7 E C 2.083 178.640 176.600 -0.073 0.000 0.982 7 E CA 0.870 57.238 56.400 -0.054 0.000 0.803 7 E CB 0.092 29.757 29.700 -0.059 0.000 0.755 7 E HN 0.262 nan 8.360 nan 0.000 0.453 8 K N 0.608 120.967 120.400 -0.069 0.000 2.009 8 K HA -0.131 4.191 4.320 0.004 0.000 0.210 8 K C 2.381 178.944 176.600 -0.063 0.000 1.049 8 K CA 1.775 58.012 56.287 -0.084 0.000 0.929 8 K CB -0.169 32.288 32.500 -0.071 0.000 0.714 8 K HN 0.056 nan 8.250 nan 0.000 0.440 9 S N 1.058 116.735 115.700 -0.038 0.000 2.423 9 S HA -0.069 4.403 4.470 0.004 0.000 0.231 9 S C 2.261 176.860 174.600 -0.001 0.000 1.014 9 S CA 0.801 58.990 58.200 -0.017 0.000 0.965 9 S CB -0.317 62.876 63.200 -0.011 0.000 0.785 9 S HN 0.324 nan 8.310 nan 0.000 0.495 10 A N 2.012 124.827 122.820 -0.008 0.000 1.865 10 A HA 0.005 4.327 4.320 0.004 0.000 0.217 10 A C 2.425 180.044 177.584 0.059 0.000 1.191 10 A CA 1.785 53.832 52.037 0.017 0.000 0.623 10 A CB -1.279 17.723 19.000 0.003 0.000 0.826 10 A HN 0.403 nan 8.150 nan 0.000 0.444 11 V N -0.275 119.626 119.914 -0.022 0.000 2.255 11 V HA -0.273 3.850 4.120 0.004 0.000 0.247 11 V C 2.782 178.937 176.094 0.101 0.000 1.051 11 V CA 2.624 64.869 62.300 -0.092 0.000 1.018 11 V CB -1.319 30.259 31.823 -0.409 0.000 0.641 11 V HN 0.628 nan 8.190 nan 0.000 0.445 12 T N 0.137 114.717 114.554 0.042 0.000 2.720 12 T HA -0.194 4.158 4.350 0.004 0.000 0.268 12 T C 2.025 176.821 174.700 0.159 0.000 1.037 12 T CA 1.679 63.837 62.100 0.098 0.000 1.144 12 T CB -0.467 68.419 68.868 0.030 0.000 0.864 12 T HN 0.592 nan 8.240 nan 0.000 0.444 13 A N 1.169 124.054 122.820 0.109 0.000 1.865 13 A HA -0.047 4.275 4.320 0.004 0.000 0.217 13 A C 2.260 179.904 177.584 0.100 0.000 1.191 13 A CA 1.503 53.592 52.037 0.087 0.000 0.623 13 A CB -0.960 18.069 19.000 0.047 0.000 0.826 13 A HN 0.416 nan 8.150 nan 0.000 0.444 14 L N -1.388 119.904 121.223 0.116 0.000 2.083 14 L HA -0.130 4.212 4.340 0.004 0.000 0.209 14 L C 2.305 179.260 176.870 0.143 0.000 1.083 14 L CA 1.694 56.529 54.840 -0.007 0.000 0.752 14 L CB -0.409 41.633 42.059 -0.029 0.000 0.899 14 L HN 0.693 nan 8.230 nan 0.000 0.433 15 W N 0.125 121.520 121.300 0.158 0.000 2.402 15 W HA -0.094 4.568 4.660 0.004 0.000 0.286 15 W C 1.925 178.542 176.519 0.164 0.000 1.221 15 W CA 1.073 58.547 57.345 0.216 0.000 1.257 15 W CB -0.283 29.324 29.460 0.244 0.000 1.120 15 W HN 0.379 nan 8.180 nan 0.000 0.551 16 G N 0.720 109.663 108.800 0.237 0.000 2.527 16 G HA2 -0.276 3.686 3.960 0.004 0.000 0.219 16 G HA3 -0.276 3.686 3.960 0.004 0.000 0.219 16 G C 1.404 176.347 174.900 0.071 0.000 1.117 16 G CA 0.620 45.797 45.100 0.129 0.000 0.759 16 G HN 0.275 nan 8.290 nan 0.000 0.556 17 K N -0.450 120.008 120.400 0.096 0.000 2.358 17 K HA 0.247 4.570 4.320 0.004 0.000 0.197 17 K C -0.059 176.631 176.600 0.151 0.000 1.025 17 K CA -0.275 56.115 56.287 0.172 0.000 1.104 17 K CB 1.269 33.959 32.500 0.316 0.000 0.855 17 K HN 0.109 nan 8.250 nan 0.000 0.531 18 V N 2.781 122.650 119.914 -0.075 0.000 2.465 18 V HA 0.051 4.174 4.120 0.004 0.000 0.279 18 V C 0.070 175.953 176.094 -0.351 0.000 1.045 18 V CA -0.884 61.212 62.300 -0.340 0.000 0.938 18 V CB 1.175 32.463 31.823 -0.891 0.000 0.986 18 V HN 0.243 nan 8.190 nan 0.000 0.467 19 N N 4.673 123.175 118.700 -0.331 0.000 2.439 19 N HA 0.091 4.833 4.740 0.004 0.000 0.243 19 N C 0.857 176.214 175.510 -0.255 0.000 1.088 19 N CA 0.034 52.944 53.050 -0.234 0.000 0.940 19 N CB 1.613 39.982 38.487 -0.196 0.000 1.180 19 N HN 0.412 nan 8.380 nan 0.000 0.505 20 V N 3.089 122.885 119.914 -0.197 0.000 2.332 20 V HA -0.240 3.883 4.120 0.004 0.000 0.248 20 V C 1.598 177.651 176.094 -0.069 0.000 1.055 20 V CA 1.853 64.084 62.300 -0.114 0.000 1.038 20 V CB -0.220 31.629 31.823 0.044 0.000 0.651 20 V HN 0.658 nan 8.190 nan 0.000 0.450 21 D N -0.610 119.753 120.400 -0.062 0.000 2.149 21 D HA -0.143 4.500 4.640 0.004 0.000 0.201 21 D C 2.040 178.296 176.300 -0.074 0.000 0.972 21 D CA 1.019 54.993 54.000 -0.044 0.000 0.835 21 D CB -0.003 40.779 40.800 -0.030 0.000 0.966 21 D HN 0.553 nan 8.370 nan 0.000 0.476 22 E N 0.658 120.791 120.200 -0.113 0.000 2.047 22 E HA -0.094 4.258 4.350 0.004 0.000 0.191 22 E C 2.389 178.893 176.600 -0.160 0.000 0.987 22 E CA 0.483 56.803 56.400 -0.133 0.000 0.799 22 E CB 0.211 29.812 29.700 -0.165 0.000 0.752 22 E HN 0.014 nan 8.360 nan 0.000 0.449 23 V N 0.650 120.433 119.914 -0.217 0.000 2.358 23 V HA -0.172 3.951 4.120 0.004 0.000 0.246 23 V C 2.289 178.307 176.094 -0.128 0.000 1.047 23 V CA 1.909 64.073 62.300 -0.227 0.000 1.035 23 V CB -0.849 30.771 31.823 -0.339 0.000 0.658 23 V HN 0.410 nan 8.190 nan 0.000 0.452 24 G N 0.190 108.939 108.800 -0.085 0.000 2.446 24 G HA2 -0.184 3.779 3.960 0.004 0.000 0.217 24 G HA3 -0.184 3.779 3.960 0.004 0.000 0.217 24 G C 1.628 176.494 174.900 -0.057 0.000 1.168 24 G CA 0.985 46.056 45.100 -0.048 0.000 0.771 24 G HN 0.580 nan 8.290 nan 0.000 0.551 25 G N 0.432 109.197 108.800 -0.059 0.000 2.408 25 G HA2 -0.108 3.854 3.960 0.004 0.000 0.217 25 G HA3 -0.108 3.854 3.960 0.004 0.000 0.217 25 G C 1.570 176.436 174.900 -0.055 0.000 1.150 25 G CA 1.264 46.334 45.100 -0.050 0.000 0.776 25 G HN 0.530 nan 8.290 nan 0.000 0.542 26 E N 0.870 121.029 120.200 -0.070 0.000 2.051 26 E HA 0.015 4.368 4.350 0.004 0.000 0.192 26 E C 2.620 179.183 176.600 -0.062 0.000 0.991 26 E CA 1.560 57.919 56.400 -0.067 0.000 0.799 26 E CB -0.422 29.228 29.700 -0.083 0.000 0.748 26 E HN 0.283 nan 8.360 nan 0.000 0.449 27 A N 0.143 122.923 122.820 -0.067 0.000 1.929 27 A HA -0.028 4.294 4.320 0.004 0.000 0.216 27 A C 2.145 179.705 177.584 -0.041 0.000 1.176 27 A CA 1.185 53.188 52.037 -0.058 0.000 0.628 27 A CB -0.594 18.363 19.000 -0.072 0.000 0.816 27 A HN 0.381 nan 8.150 nan 0.000 0.444 28 L N -0.070 121.126 121.223 -0.044 0.000 2.072 28 L HA 0.102 4.445 4.340 0.004 0.000 0.205 28 L C 2.382 179.221 176.870 -0.051 0.000 1.079 28 L CA 2.019 56.835 54.840 -0.039 0.000 0.752 28 L CB -0.927 41.103 42.059 -0.047 0.000 0.906 28 L HN 0.292 nan 8.230 nan 0.000 0.436 29 G N -0.551 108.218 108.800 -0.051 0.000 2.491 29 G HA2 -0.316 3.647 3.960 0.004 0.000 0.218 29 G HA3 -0.316 3.647 3.960 0.004 0.000 0.218 29 G C 1.769 176.638 174.900 -0.052 0.000 1.180 29 G CA 0.965 46.035 45.100 -0.050 0.000 0.774 29 G HN 0.371 nan 8.290 nan 0.000 0.562 30 R N -0.660 119.808 120.500 -0.053 0.000 2.096 30 R HA 0.011 4.353 4.340 0.004 0.000 0.235 30 R C 2.492 178.760 176.300 -0.053 0.000 1.127 30 R CA 0.926 56.987 56.100 -0.066 0.000 0.968 30 R CB -0.484 29.775 30.300 -0.068 0.000 0.861 30 R HN 0.356 nan 8.270 nan 0.000 0.440 31 L N 1.097 122.319 121.223 -0.002 0.000 1.990 31 L HA -0.206 4.136 4.340 0.004 0.000 0.213 31 L C 1.842 178.711 176.870 -0.001 0.000 1.072 31 L CA 1.821 56.699 54.840 0.063 0.000 0.755 31 L CB -0.371 41.722 42.059 0.057 0.000 0.889 31 L HN 0.175 nan 8.230 nan 0.000 0.432 32 L N -2.017 119.189 121.223 -0.029 0.000 2.291 32 L HA -0.121 4.221 4.340 0.004 0.000 0.214 32 L C 2.252 179.079 176.870 -0.072 0.000 1.120 32 L CA 0.505 55.324 54.840 -0.035 0.000 0.799 32 L CB -0.611 41.437 42.059 -0.019 0.000 0.925 32 L HN 0.178 nan 8.230 nan 0.000 0.446 33 V N -0.830 119.027 119.914 -0.094 0.000 2.331 33 V HA -0.133 3.989 4.120 0.004 0.000 0.242 33 V C 2.356 178.333 176.094 -0.196 0.000 1.034 33 V CA 0.998 63.230 62.300 -0.113 0.000 1.027 33 V CB 0.185 31.948 31.823 -0.099 0.000 0.667 33 V HN 0.124 nan 8.190 nan 0.000 0.457 34 V N -1.253 118.480 119.914 -0.301 0.000 2.453 34 V HA -0.124 3.999 4.120 0.004 0.000 0.247 34 V C 0.757 176.349 176.094 -0.837 0.000 1.048 34 V CA 1.367 63.328 62.300 -0.565 0.000 1.049 34 V CB -0.585 30.800 31.823 -0.729 0.000 0.672 34 V HN 0.622 nan 8.190 nan 0.000 0.457 35 Y N -0.623 119.429 120.300 -0.412 0.000 2.837 35 Y HA 0.409 4.961 4.550 0.004 0.000 0.356 35 Y C -2.003 173.352 175.900 -0.908 0.000 1.035 35 Y CA -2.731 54.771 58.100 -0.996 0.000 1.165 35 Y CB 0.441 38.206 38.460 -1.158 0.000 1.147 35 Y HN 0.179 nan 8.280 nan 0.000 0.628 36 P HA -0.146 nan 4.420 nan 0.000 0.225 36 P C 1.056 178.381 177.300 0.040 0.000 1.148 36 P CA 1.301 64.359 63.100 -0.071 0.000 0.779 36 P CB -0.092 31.645 31.700 0.062 0.000 0.780 37 W N -0.147 121.209 121.300 0.093 0.000 2.525 37 W HA -0.054 4.609 4.660 0.004 0.000 0.259 37 W C 1.423 177.974 176.519 0.053 0.000 1.253 37 W CA 1.220 58.592 57.345 0.045 0.000 1.262 37 W CB -2.380 27.097 29.460 0.029 0.000 1.122 37 W HN -0.081 nan 8.180 nan 0.000 0.607 38 T N -1.623 112.848 114.554 -0.139 0.000 3.098 38 T HA -0.137 4.215 4.350 0.004 0.000 0.266 38 T C 1.468 176.330 174.700 0.270 0.000 1.145 38 T CA 1.319 63.473 62.100 0.090 0.000 1.092 38 T CB -0.442 68.445 68.868 0.032 0.000 0.908 38 T HN 0.462 nan 8.240 nan 0.000 0.526 39 Q N 1.016 120.917 119.800 0.168 0.000 2.364 39 Q HA -0.051 4.291 4.340 0.004 0.000 0.207 39 Q C 2.525 178.552 176.000 0.045 0.000 0.970 39 Q CA 0.882 56.820 55.803 0.224 0.000 0.888 39 Q CB -0.277 28.536 28.738 0.125 0.000 0.951 39 Q HN 0.763 nan 8.270 nan 0.000 0.469 40 R N 0.097 120.510 120.500 -0.145 0.000 2.226 40 R HA -0.184 4.158 4.340 0.004 0.000 0.246 40 R C 0.964 176.898 176.300 -0.610 0.000 1.161 40 R CA 1.625 57.490 56.100 -0.391 0.000 0.997 40 R CB -0.508 29.489 30.300 -0.504 0.000 0.870 40 R HN 0.225 nan 8.270 nan 0.000 0.465 41 F N -0.549 119.094 119.950 -0.512 0.000 2.776 41 F HA 0.250 4.779 4.527 0.003 0.000 0.300 41 F C 0.504 175.622 175.800 -1.136 0.000 1.116 41 F CA 0.005 57.460 58.000 -0.908 0.000 1.375 41 F CB 0.462 38.661 39.000 -1.335 0.000 1.109 41 F HN -0.097 nan 8.300 nan 0.000 0.585 42 F N -0.918 118.895 119.950 -0.227 0.000 2.814 42 F HA 0.235 4.764 4.527 0.003 0.000 0.326 42 F C 1.379 177.044 175.800 -0.225 0.000 1.159 42 F CA -0.474 57.199 58.000 -0.545 0.000 1.234 42 F CB -0.108 38.434 39.000 -0.762 0.000 1.016 42 F HN -0.203 nan 8.300 nan 0.000 0.510 43 E N 0.589 120.777 120.200 -0.020 0.000 2.208 43 E HA -0.235 4.117 4.350 0.004 0.000 0.202 43 E C 2.101 178.771 176.600 0.116 0.000 1.014 43 E CA 1.888 58.311 56.400 0.039 0.000 0.819 43 E CB -0.321 29.377 29.700 -0.003 0.000 0.735 43 E HN 0.456 nan 8.360 nan 0.000 0.469 44 S N -0.814 114.988 115.700 0.171 0.000 2.603 44 S HA 0.078 4.550 4.470 0.004 0.000 0.220 44 S C 1.556 176.406 174.600 0.417 0.000 0.967 44 S CA -0.097 58.260 58.200 0.260 0.000 0.920 44 S CB -0.456 62.898 63.200 0.257 0.000 0.773 44 S HN 0.198 nan 8.310 nan 0.000 0.529 45 F N 1.912 121.927 119.950 0.107 0.000 2.776 45 F HA 0.344 4.874 4.527 0.004 0.000 0.300 45 F C 1.932 177.767 175.800 0.057 0.000 1.116 45 F CA -0.013 58.042 58.000 0.091 0.000 1.375 45 F CB 0.335 39.404 39.000 0.115 0.000 1.109 45 F HN 0.551 nan 8.300 nan 0.000 0.585 46 G N 0.587 109.524 108.800 0.227 0.000 2.578 46 G HA2 -0.283 3.679 3.960 0.004 0.000 0.232 46 G HA3 -0.283 3.679 3.960 0.004 0.000 0.232 46 G C -0.902 174.065 174.900 0.112 0.000 1.176 46 G CA -0.308 44.868 45.100 0.127 0.000 0.968 46 G HN 0.133 nan 8.290 nan 0.000 0.583 47 D N 1.593 122.040 120.400 0.079 0.000 2.339 47 D HA 0.494 5.137 4.640 0.004 0.000 0.256 47 D C 1.047 177.387 176.300 0.066 0.000 1.214 47 D CA 0.118 54.155 54.000 0.060 0.000 0.877 47 D CB 0.234 41.057 40.800 0.038 0.000 1.111 47 D HN 0.462 nan 8.370 nan 0.000 0.478 48 L N 2.936 124.196 121.223 0.063 0.000 3.366 48 L HA 0.086 4.428 4.340 0.004 0.000 0.304 48 L C 1.693 178.585 176.870 0.037 0.000 1.292 48 L CA -0.199 54.674 54.840 0.055 0.000 1.012 48 L CB 0.314 42.417 42.059 0.074 0.000 1.414 48 L HN 0.296 nan 8.230 nan 0.000 0.603 49 S N -1.426 114.292 115.700 0.030 0.000 2.436 49 S HA 0.008 4.480 4.470 0.004 0.000 0.228 49 S C 1.010 175.619 174.600 0.014 0.000 1.014 49 S CA 0.733 58.947 58.200 0.023 0.000 0.950 49 S CB -0.244 62.969 63.200 0.020 0.000 0.784 49 S HN 0.485 nan 8.310 nan 0.000 0.504 50 T N -3.158 111.401 114.554 0.009 0.000 2.896 50 T HA 0.575 4.927 4.350 0.004 0.000 0.297 50 T C -2.748 171.949 174.700 -0.006 0.000 1.108 50 T CA -1.797 60.303 62.100 0.000 0.000 1.004 50 T CB 1.525 70.392 68.868 -0.001 0.000 1.159 50 T HN -0.261 nan 8.240 nan 0.000 0.499 51 P HA -0.148 nan 4.420 nan 0.000 0.217 51 P C 1.027 178.315 177.300 -0.021 0.000 1.162 51 P CA 1.380 64.464 63.100 -0.026 0.000 0.901 51 P CB -0.015 31.665 31.700 -0.033 0.000 0.793 52 D N -1.250 119.141 120.400 -0.016 0.000 2.144 52 D HA -0.121 4.521 4.640 0.004 0.000 0.199 52 D C 1.970 178.264 176.300 -0.009 0.000 0.984 52 D CA 1.604 55.596 54.000 -0.014 0.000 0.834 52 D CB -0.760 40.033 40.800 -0.011 0.000 0.955 52 D HN 0.089 nan 8.370 nan 0.000 0.465 53 A N 0.523 123.341 122.820 -0.003 0.000 1.930 53 A HA -0.109 4.214 4.320 0.004 0.000 0.217 53 A C 2.528 180.117 177.584 0.008 0.000 1.175 53 A CA 1.065 53.105 52.037 0.005 0.000 0.627 53 A CB -0.628 18.379 19.000 0.011 0.000 0.815 53 A HN 0.140 nan 8.150 nan 0.000 0.443 54 V N 0.037 119.954 119.914 0.005 0.000 2.295 54 V HA -0.281 3.841 4.120 0.004 0.000 0.246 54 V C 2.666 178.756 176.094 -0.007 0.000 1.049 54 V CA 2.010 64.313 62.300 0.004 0.000 1.024 54 V CB -0.705 31.114 31.823 -0.007 0.000 0.648 54 V HN 0.493 nan 8.190 nan 0.000 0.447 55 M N 0.625 120.215 119.600 -0.017 0.000 2.175 55 M HA -0.031 4.451 4.480 0.004 0.000 0.264 55 M C 2.274 178.562 176.300 -0.021 0.000 1.063 55 M CA 1.968 57.254 55.300 -0.024 0.000 1.119 55 M CB -1.815 30.769 32.600 -0.028 0.000 1.377 55 M HN 0.440 nan 8.290 nan 0.000 0.415 56 G N 0.216 109.007 108.800 -0.015 0.000 2.511 56 G HA2 -0.138 3.825 3.960 0.004 0.000 0.217 56 G HA3 -0.138 3.825 3.960 0.004 0.000 0.217 56 G C 0.846 175.737 174.900 -0.015 0.000 1.133 56 G CA -0.091 45.000 45.100 -0.015 0.000 0.792 56 G HN 0.425 nan 8.290 nan 0.000 0.539 57 N N 1.525 120.220 118.700 -0.008 0.000 2.438 57 N HA 0.060 4.802 4.740 0.004 0.000 0.267 57 N C -1.037 174.452 175.510 -0.034 0.000 1.222 57 N CA -1.444 51.601 53.050 -0.008 0.000 0.930 57 N CB 1.865 40.366 38.487 0.023 0.000 1.083 57 N HN 0.029 nan 8.380 nan 0.000 0.476 58 P HA -0.140 nan 4.420 nan 0.000 0.220 58 P C 0.752 177.980 177.300 -0.119 0.000 1.148 58 P CA 1.198 64.256 63.100 -0.069 0.000 0.803 58 P CB 0.491 32.154 31.700 -0.062 0.000 0.782 59 K N -0.227 120.053 120.400 -0.199 0.000 2.057 59 K HA -0.030 4.292 4.320 0.004 0.000 0.206 59 K C 2.165 178.551 176.600 -0.356 0.000 1.050 59 K CA 0.967 56.976 56.287 -0.463 0.000 0.935 59 K CB -0.649 31.381 32.500 -0.783 0.000 0.715 59 K HN 0.039 nan 8.250 nan 0.000 0.439 60 V N 2.061 121.929 119.914 -0.076 0.000 2.261 60 V HA -0.266 3.857 4.120 0.004 0.000 0.246 60 V C 2.178 178.284 176.094 0.020 0.000 1.047 60 V CA 1.750 64.091 62.300 0.068 0.000 1.015 60 V CB -0.403 31.445 31.823 0.041 0.000 0.642 60 V HN 0.308 nan 8.190 nan 0.000 0.446 61 K N 0.103 120.490 120.400 -0.022 0.000 2.063 61 K HA -0.173 4.149 4.320 0.004 0.000 0.208 61 K C 2.312 178.904 176.600 -0.013 0.000 1.048 61 K CA 1.559 57.831 56.287 -0.025 0.000 0.928 61 K CB -0.443 32.035 32.500 -0.036 0.000 0.713 61 K HN 0.488 nan 8.250 nan 0.000 0.442 62 A N 0.972 123.776 122.820 -0.027 0.000 1.858 62 A HA -0.229 4.093 4.320 0.004 0.000 0.216 62 A C 1.984 179.611 177.584 0.072 0.000 1.190 62 A CA 1.848 53.881 52.037 -0.006 0.000 0.617 62 A CB -0.859 18.106 19.000 -0.058 0.000 0.827 62 A HN 0.344 nan 8.150 nan 0.000 0.443 63 H N -0.163 118.914 119.070 0.012 0.000 2.352 63 H HA -0.067 4.491 4.556 0.004 0.000 0.299 63 H C 2.196 177.582 175.328 0.096 0.000 1.097 63 H CA 1.706 57.833 56.048 0.132 0.000 1.311 63 H CB -0.687 29.271 29.762 0.326 0.000 1.377 63 H HN 0.363 nan 8.280 nan 0.000 0.504 64 G N 0.425 109.223 108.800 -0.002 0.000 2.446 64 G HA2 -0.340 3.622 3.960 0.004 0.000 0.217 64 G HA3 -0.340 3.622 3.960 0.004 0.000 0.217 64 G C 1.749 176.621 174.900 -0.046 0.000 1.168 64 G CA 0.877 45.939 45.100 -0.063 0.000 0.771 64 G HN 0.429 nan 8.290 nan 0.000 0.551 65 K N 0.339 120.730 120.400 -0.015 0.000 2.074 65 K HA -0.139 4.183 4.320 0.004 0.000 0.209 65 K C 2.504 179.121 176.600 0.029 0.000 1.048 65 K CA 1.641 57.934 56.287 0.010 0.000 0.926 65 K CB -0.186 32.321 32.500 0.011 0.000 0.713 65 K HN 0.243 nan 8.250 nan 0.000 0.444 66 K N -0.060 120.349 120.400 0.014 0.000 2.057 66 K HA -0.088 4.234 4.320 0.004 0.000 0.206 66 K C 1.969 178.586 176.600 0.030 0.000 1.050 66 K CA 1.197 57.508 56.287 0.040 0.000 0.935 66 K CB 0.097 32.647 32.500 0.083 0.000 0.715 66 K HN -0.027 nan 8.250 nan 0.000 0.439 67 V N 0.930 120.799 119.914 -0.075 0.000 2.358 67 V HA -0.203 3.919 4.120 0.004 0.000 0.246 67 V C 2.062 178.218 176.094 0.104 0.000 1.047 67 V CA 1.322 63.611 62.300 -0.018 0.000 1.035 67 V CB -0.245 31.498 31.823 -0.134 0.000 0.658 67 V HN 0.269 nan 8.190 nan 0.000 0.452 68 L N 0.833 122.114 121.223 0.095 0.000 2.240 68 L HA 0.113 4.455 4.340 0.004 0.000 0.211 68 L C 2.319 179.389 176.870 0.333 0.000 1.106 68 L CA 1.841 56.808 54.840 0.212 0.000 0.793 68 L CB -1.007 41.139 42.059 0.146 0.000 0.927 68 L HN 0.288 nan 8.230 nan 0.000 0.446 69 G N -0.898 108.036 108.800 0.223 0.000 2.446 69 G HA2 -0.313 3.649 3.960 0.004 0.000 0.217 69 G HA3 -0.313 3.649 3.960 0.004 0.000 0.217 69 G C 1.623 176.662 174.900 0.232 0.000 1.168 69 G CA 0.791 46.023 45.100 0.220 0.000 0.771 69 G HN 0.541 nan 8.290 nan 0.000 0.551 70 A N 0.227 123.181 122.820 0.223 0.000 1.930 70 A HA 0.092 4.414 4.320 0.004 0.000 0.217 70 A C 2.181 179.973 177.584 0.347 0.000 1.175 70 A CA 1.534 53.719 52.037 0.247 0.000 0.627 70 A CB -0.544 18.613 19.000 0.263 0.000 0.815 70 A HN 0.432 nan 8.150 nan 0.000 0.443 71 F N 0.721 120.783 119.950 0.185 0.000 2.095 71 F HA -0.185 4.344 4.527 0.003 0.000 0.298 71 F C 2.710 178.545 175.800 0.057 0.000 1.104 71 F CA 1.951 60.027 58.000 0.128 0.000 1.232 71 F CB -0.322 38.697 39.000 0.032 0.000 0.987 71 F HN 0.242 nan 8.300 nan 0.000 0.475 72 S N 0.172 116.076 115.700 0.340 0.000 2.353 72 S HA -0.233 4.239 4.470 0.004 0.000 0.222 72 S C 1.804 176.426 174.600 0.036 0.000 1.035 72 S CA 1.895 60.234 58.200 0.232 0.000 1.025 72 S CB -0.682 62.881 63.200 0.606 0.000 0.902 72 S HN 0.514 nan 8.310 nan 0.000 0.440 73 D N 0.670 121.130 120.400 0.100 0.000 2.182 73 D HA -0.060 4.582 4.640 0.004 0.000 0.201 73 D C 1.978 178.265 176.300 -0.021 0.000 0.986 73 D CA 1.249 55.274 54.000 0.041 0.000 0.847 73 D CB -0.993 39.841 40.800 0.057 0.000 0.942 73 D HN 0.567 nan 8.370 nan 0.000 0.467 74 G N 0.271 109.037 108.800 -0.056 0.000 2.509 74 G HA2 -0.146 3.817 3.960 0.004 0.000 0.218 74 G HA3 -0.146 3.817 3.960 0.004 0.000 0.218 74 G C 1.359 176.156 174.900 -0.171 0.000 1.124 74 G CA -0.007 45.032 45.100 -0.102 0.000 0.776 74 G HN 0.165 nan 8.290 nan 0.000 0.547 75 L N 0.901 121.933 121.223 -0.318 0.000 2.551 75 L HA 0.251 4.593 4.340 0.004 0.000 0.228 75 L C 2.746 179.444 176.870 -0.286 0.000 1.153 75 L CA 0.653 55.263 54.840 -0.383 0.000 0.851 75 L CB -0.724 41.012 42.059 -0.539 0.000 0.959 75 L HN 0.279 nan 8.230 nan 0.000 0.451 76 A N -1.898 120.739 122.820 -0.306 0.000 2.238 76 A HA -0.025 4.297 4.320 0.004 0.000 0.208 76 A C 0.554 177.700 177.584 -0.729 0.000 1.177 76 A CA 0.408 52.155 52.037 -0.482 0.000 0.804 76 A CB -0.674 17.982 19.000 -0.573 0.000 0.823 76 A HN 0.551 nan 8.150 nan 0.000 0.482 77 H N -1.286 117.691 119.070 -0.155 0.000 2.779 77 H HA 0.340 4.898 4.556 0.004 0.000 0.230 77 H C 0.705 175.953 175.328 -0.134 0.000 1.365 77 H CA -0.382 55.580 56.048 -0.143 0.000 1.086 77 H CB 0.129 29.785 29.762 -0.177 0.000 2.038 77 H HN 0.222 nan 8.280 nan 0.000 0.558 78 L N -0.043 121.130 121.223 -0.084 0.000 2.349 78 L HA -0.135 4.207 4.340 0.004 0.000 0.220 78 L C 0.977 177.813 176.870 -0.057 0.000 1.130 78 L CA 1.236 56.022 54.840 -0.090 0.000 0.791 78 L CB 0.114 42.096 42.059 -0.128 0.000 0.918 78 L HN 0.465 nan 8.230 nan 0.000 0.444 79 D N -0.577 119.799 120.400 -0.039 0.000 2.368 79 D HA 0.068 4.710 4.640 0.004 0.000 0.218 79 D C 0.325 176.605 176.300 -0.032 0.000 1.112 79 D CA 0.323 54.300 54.000 -0.038 0.000 0.834 79 D CB 0.311 41.088 40.800 -0.038 0.000 0.953 79 D HN 0.215 nan 8.370 nan 0.000 0.505 80 N N 0.949 119.637 118.700 -0.020 0.000 2.666 80 N HA 0.084 4.827 4.740 0.004 0.000 0.253 80 N C 0.943 176.430 175.510 -0.038 0.000 1.621 80 N CA 0.032 53.058 53.050 -0.040 0.000 0.785 80 N CB 0.608 39.063 38.487 -0.053 0.000 1.332 80 N HN -0.017 nan 8.380 nan 0.000 0.514 81 L N 0.446 121.666 121.223 -0.005 0.000 2.109 81 L HA -0.029 4.313 4.340 0.004 0.000 0.207 81 L C 2.375 179.310 176.870 0.108 0.000 1.086 81 L CA 1.018 55.913 54.840 0.091 0.000 0.760 81 L CB -0.052 42.064 42.059 0.095 0.000 0.910 81 L HN 0.173 nan 8.230 nan 0.000 0.437 82 K N 0.274 120.672 120.400 -0.003 0.000 2.002 82 K HA -0.123 4.199 4.320 0.004 0.000 0.209 82 K C 2.182 178.776 176.600 -0.010 0.000 1.048 82 K CA 1.438 57.703 56.287 -0.035 0.000 0.930 82 K CB -0.586 31.794 32.500 -0.200 0.000 0.714 82 K HN 0.378 nan 8.250 nan 0.000 0.438 83 G N 0.793 109.559 108.800 -0.057 0.000 2.491 83 G HA2 -0.282 3.680 3.960 0.004 0.000 0.218 83 G HA3 -0.282 3.680 3.960 0.004 0.000 0.218 83 G C 1.494 176.307 174.900 -0.145 0.000 1.180 83 G CA 1.637 46.687 45.100 -0.083 0.000 0.774 83 G HN 0.261 nan 8.290 nan 0.000 0.562 84 T N 0.493 114.901 114.554 -0.243 0.000 2.803 84 T HA -0.063 4.289 4.350 0.004 0.000 0.269 84 T C 1.767 176.148 174.700 -0.531 0.000 1.052 84 T CA 1.004 62.814 62.100 -0.484 0.000 1.136 84 T CB -0.260 68.193 68.868 -0.691 0.000 0.864 84 T HN 0.295 nan 8.240 nan 0.000 0.467 85 F N 0.350 120.246 119.950 -0.089 0.000 2.695 85 F HA 0.479 5.008 4.527 0.004 0.000 0.303 85 F C 2.175 177.963 175.800 -0.020 0.000 1.091 85 F CA -0.406 57.552 58.000 -0.070 0.000 1.300 85 F CB -0.170 38.765 39.000 -0.107 0.000 1.071 85 F HN 0.073 nan 8.300 nan 0.000 0.578 86 A N 0.292 123.173 122.820 0.102 0.000 1.869 86 A HA -0.243 4.080 4.320 0.004 0.000 0.218 86 A C 2.269 179.914 177.584 0.101 0.000 1.203 86 A CA 2.724 54.826 52.037 0.108 0.000 0.638 86 A CB -1.247 17.790 19.000 0.062 0.000 0.831 86 A HN 0.286 nan 8.150 nan 0.000 0.450 87 T N 0.091 114.681 114.554 0.060 0.000 2.867 87 T HA -0.010 4.343 4.350 0.004 0.000 0.268 87 T C 1.761 176.523 174.700 0.103 0.000 1.057 87 T CA 1.241 63.376 62.100 0.058 0.000 1.136 87 T CB -0.289 68.591 68.868 0.021 0.000 0.874 87 T HN 0.330 nan 8.240 nan 0.000 0.466 88 L N 0.707 122.022 121.223 0.153 0.000 2.156 88 L HA -0.057 4.285 4.340 0.004 0.000 0.208 88 L C 2.816 179.876 176.870 0.317 0.000 1.095 88 L CA 0.750 55.741 54.840 0.252 0.000 0.770 88 L CB -0.434 41.807 42.059 0.303 0.000 0.914 88 L HN 0.298 nan 8.230 nan 0.000 0.439 89 S N 0.059 115.894 115.700 0.226 0.000 2.348 89 S HA -0.229 4.243 4.470 0.004 0.000 0.221 89 S C 1.781 176.483 174.600 0.170 0.000 1.033 89 S CA 1.576 59.932 58.200 0.260 0.000 1.010 89 S CB -0.097 63.260 63.200 0.263 0.000 0.891 89 S HN 0.434 nan 8.310 nan 0.000 0.442 90 E N 0.339 120.604 120.200 0.108 0.000 2.097 90 E HA -0.209 4.143 4.350 0.004 0.000 0.196 90 E C 2.113 178.710 176.600 -0.005 0.000 1.000 90 E CA 1.536 57.956 56.400 0.034 0.000 0.804 90 E CB -0.363 29.362 29.700 0.041 0.000 0.740 90 E HN 0.467 nan 8.360 nan 0.000 0.454 91 L N 0.480 121.729 121.223 0.043 0.000 2.017 91 L HA -0.174 4.169 4.340 0.004 0.000 0.208 91 L C 2.018 178.837 176.870 -0.086 0.000 1.073 91 L CA 2.006 56.832 54.840 -0.023 0.000 0.745 91 L CB -0.407 41.641 42.059 -0.018 0.000 0.894 91 L HN 0.066 nan 8.230 nan 0.000 0.432 92 H N -1.978 117.092 119.070 -0.000 0.000 2.421 92 H HA -0.155 4.403 4.556 0.004 0.000 0.298 92 H C 2.351 177.616 175.328 -0.106 0.000 1.087 92 H CA 1.717 57.804 56.048 0.066 0.000 1.330 92 H CB -0.500 29.496 29.762 0.389 0.000 1.388 92 H HN 0.564 nan 8.280 nan 0.000 0.526 93 C N 0.342 119.418 119.300 -0.373 0.000 2.543 93 C HA -0.084 4.378 4.460 0.004 0.000 0.281 93 C C 2.230 177.035 174.990 -0.309 0.000 1.276 93 C CA 0.970 59.532 59.018 -0.760 0.000 1.700 93 C CB -0.454 26.507 27.740 -1.299 0.000 2.093 93 C HN 0.535 nan 8.230 nan 0.000 0.488 94 D N 0.423 120.699 120.400 -0.206 0.000 2.144 94 D HA -0.052 4.591 4.640 0.004 0.000 0.200 94 D C 2.178 178.367 176.300 -0.184 0.000 0.978 94 D CA 1.161 55.112 54.000 -0.082 0.000 0.833 94 D CB -0.244 40.564 40.800 0.014 0.000 0.961 94 D HN 0.548 nan 8.370 nan 0.000 0.470 95 K N -0.287 119.923 120.400 -0.316 0.000 2.367 95 K HA 0.241 4.564 4.320 0.004 0.000 0.198 95 K C 2.146 178.345 176.600 -0.669 0.000 1.132 95 K CA 0.080 56.130 56.287 -0.395 0.000 0.941 95 K CB 0.332 32.724 32.500 -0.179 0.000 1.052 95 K HN 0.166 nan 8.250 nan 0.000 0.507 96 L N 0.576 121.485 121.223 -0.525 0.000 2.416 96 L HA 0.116 4.458 4.340 0.004 0.000 0.216 96 L C -0.174 176.576 176.870 -0.200 0.000 1.098 96 L CA 0.130 54.768 54.840 -0.337 0.000 0.840 96 L CB -0.580 41.306 42.059 -0.288 0.000 0.981 96 L HN 0.279 nan 8.230 nan 0.000 0.462 97 H N -0.999 118.115 119.070 0.072 0.000 2.770 97 H HA -0.106 4.452 4.556 0.003 0.000 0.309 97 H C -0.217 175.273 175.328 0.269 0.000 1.206 97 H CA 0.196 56.331 56.048 0.145 0.000 1.147 97 H CB -2.264 27.571 29.762 0.121 0.000 1.422 97 H HN 0.088 nan 8.280 nan 0.000 0.420 98 V N 1.652 121.708 119.914 0.237 0.000 2.389 98 V HA 0.016 4.139 4.120 0.004 0.000 0.264 98 V C 1.080 177.238 176.094 0.107 0.000 1.049 98 V CA -0.542 61.787 62.300 0.048 0.000 0.932 98 V CB 1.485 33.194 31.823 -0.190 0.000 1.011 98 V HN 0.283 nan 8.190 nan 0.000 0.475 99 D N 7.922 128.384 120.400 0.102 0.000 2.502 99 D HA 0.033 4.675 4.640 0.004 0.000 0.249 99 D C -1.455 174.578 176.300 -0.445 0.000 1.188 99 D CA -1.524 52.439 54.000 -0.061 0.000 0.890 99 D CB 1.685 42.508 40.800 0.038 0.000 1.140 99 D HN 0.250 nan 8.370 nan 0.000 0.505 100 P HA -0.157 nan 4.420 nan 0.000 0.222 100 P C 0.986 177.939 177.300 -0.580 0.000 1.142 100 P CA 0.809 63.370 63.100 -0.899 0.000 0.788 100 P CB 0.299 31.656 31.700 -0.573 0.000 0.767 101 E N 0.267 120.269 120.200 -0.330 0.000 2.097 101 E HA -0.233 4.119 4.350 0.004 0.000 0.196 101 E C 1.793 178.271 176.600 -0.203 0.000 1.000 101 E CA 1.485 57.776 56.400 -0.182 0.000 0.804 101 E CB -0.994 28.660 29.700 -0.076 0.000 0.740 101 E HN 0.176 nan 8.360 nan 0.000 0.454 102 N N -0.268 118.264 118.700 -0.280 0.000 2.132 102 N HA -0.200 4.542 4.740 0.004 0.000 0.191 102 N C 1.576 176.989 175.510 -0.161 0.000 1.015 102 N CA 1.455 54.369 53.050 -0.226 0.000 0.864 102 N CB -0.437 37.907 38.487 -0.238 0.000 1.006 102 N HN 0.252 nan 8.380 nan 0.000 0.430 103 F N 1.482 121.385 119.950 -0.077 0.000 2.171 103 F HA -0.034 4.495 4.527 0.003 0.000 0.300 103 F C 2.395 178.150 175.800 -0.075 0.000 1.090 103 F CA 0.648 58.590 58.000 -0.097 0.000 1.293 103 F CB -0.696 38.221 39.000 -0.139 0.000 1.013 103 F HN 0.007 nan 8.300 nan 0.000 0.486 104 R N 0.241 120.776 120.500 0.059 0.000 2.073 104 R HA -0.028 4.314 4.340 0.004 0.000 0.229 104 R C 2.225 178.508 176.300 -0.028 0.000 1.120 104 R CA 1.115 57.228 56.100 0.021 0.000 0.967 104 R CB -0.783 29.516 30.300 -0.003 0.000 0.862 104 R HN 0.299 nan 8.270 nan 0.000 0.436 105 L N 0.672 121.831 121.223 -0.107 0.000 2.046 105 L HA -0.173 4.170 4.340 0.004 0.000 0.208 105 L C 2.447 179.251 176.870 -0.109 0.000 1.077 105 L CA 0.760 55.453 54.840 -0.244 0.000 0.747 105 L CB -0.438 41.334 42.059 -0.479 0.000 0.896 105 L HN 0.160 nan 8.230 nan 0.000 0.432 106 L N 0.227 121.430 121.223 -0.033 0.000 2.093 106 L HA -0.015 4.328 4.340 0.004 0.000 0.208 106 L C 2.364 179.230 176.870 -0.006 0.000 1.085 106 L CA 1.939 56.782 54.840 0.005 0.000 0.755 106 L CB -1.060 41.024 42.059 0.042 0.000 0.904 106 L HN 0.120 nan 8.230 nan 0.000 0.435 107 G N -0.379 108.430 108.800 0.015 0.000 2.476 107 G HA2 -0.346 3.616 3.960 0.004 0.000 0.218 107 G HA3 -0.346 3.616 3.960 0.004 0.000 0.218 107 G C 1.433 176.363 174.900 0.050 0.000 1.164 107 G CA 1.040 46.160 45.100 0.033 0.000 0.768 107 G HN 0.473 nan 8.290 nan 0.000 0.560 108 N N 0.055 118.785 118.700 0.050 0.000 2.300 108 N HA -0.033 4.709 4.740 0.004 0.000 0.179 108 N C 2.331 177.887 175.510 0.077 0.000 1.016 108 N CA 0.701 53.797 53.050 0.078 0.000 0.876 108 N CB -0.226 38.311 38.487 0.082 0.000 0.979 108 N HN 0.197 nan 8.380 nan 0.000 0.432 109 V N 1.462 121.420 119.914 0.074 0.000 2.332 109 V HA -0.189 3.933 4.120 0.004 0.000 0.248 109 V C 2.342 178.433 176.094 -0.005 0.000 1.055 109 V CA 1.081 63.415 62.300 0.056 0.000 1.038 109 V CB -0.497 31.374 31.823 0.080 0.000 0.651 109 V HN 0.203 nan 8.190 nan 0.000 0.450 110 L N -0.067 121.141 121.223 -0.026 0.000 2.046 110 L HA -0.099 4.243 4.340 0.004 0.000 0.208 110 L C 2.349 179.182 176.870 -0.061 0.000 1.077 110 L CA 1.778 56.579 54.840 -0.065 0.000 0.747 110 L CB -0.493 41.488 42.059 -0.131 0.000 0.896 110 L HN 0.124 nan 8.230 nan 0.000 0.432 111 V N -1.032 118.882 119.914 0.001 0.000 2.287 111 V HA -0.382 3.741 4.120 0.004 0.000 0.248 111 V C 2.656 178.667 176.094 -0.139 0.000 1.053 111 V CA 1.992 64.290 62.300 -0.004 0.000 1.027 111 V CB -0.984 30.954 31.823 0.192 0.000 0.646 111 V HN 0.649 nan 8.190 nan 0.000 0.447 112 C N -0.569 118.703 119.300 -0.047 0.000 2.413 112 C HA -0.136 4.327 4.460 0.004 0.000 0.276 112 C C 2.762 177.691 174.990 -0.102 0.000 1.248 112 C CA 1.045 60.028 59.018 -0.060 0.000 1.742 112 C CB -0.954 26.772 27.740 -0.024 0.000 2.017 112 C HN 0.458 nan 8.230 nan 0.000 0.481 113 V N 0.845 120.698 119.914 -0.101 0.000 2.358 113 V HA -0.210 3.912 4.120 0.004 0.000 0.246 113 V C 2.342 178.355 176.094 -0.134 0.000 1.047 113 V CA 1.801 64.053 62.300 -0.079 0.000 1.035 113 V CB -0.633 31.140 31.823 -0.084 0.000 0.658 113 V HN 0.554 nan 8.190 nan 0.000 0.452 114 L N 0.103 121.169 121.223 -0.262 0.000 2.042 114 L HA -0.189 4.153 4.340 0.004 0.000 0.210 114 L C 2.747 179.340 176.870 -0.461 0.000 1.076 114 L CA 1.648 56.301 54.840 -0.311 0.000 0.749 114 L CB -0.849 40.875 42.059 -0.558 0.000 0.893 114 L HN 0.377 nan 8.230 nan 0.000 0.432 115 A N -1.054 121.316 122.820 -0.749 0.000 1.877 115 A HA -0.273 4.050 4.320 0.004 0.000 0.216 115 A C 2.253 179.814 177.584 -0.038 0.000 1.186 115 A CA 1.651 53.452 52.037 -0.395 0.000 0.620 115 A CB -0.989 17.922 19.000 -0.147 0.000 0.822 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 H N -1.841 117.148 119.070 -0.136 0.000 2.290 116 H HA -0.254 4.304 4.556 0.004 0.000 0.298 116 H C 2.204 177.458 175.328 -0.122 0.000 1.087 116 H CA 2.258 58.249 56.048 -0.095 0.000 1.291 116 H CB -0.146 29.562 29.762 -0.089 0.000 1.369 116 H HN 0.724 nan 8.280 nan 0.000 0.492 117 H N -0.632 118.248 119.070 -0.318 0.000 2.353 117 H HA -0.113 4.445 4.556 0.004 0.000 0.300 117 H C 1.582 176.564 175.328 -0.577 0.000 1.090 117 H CA 2.166 57.888 56.048 -0.544 0.000 1.327 117 H CB -0.259 29.096 29.762 -0.678 0.000 1.383 117 H HN 0.275 nan 8.280 nan 0.000 0.508 118 F N -0.486 119.355 119.950 -0.182 0.000 2.731 118 F HA 0.218 4.747 4.527 0.004 0.000 0.298 118 F C 1.959 177.722 175.800 -0.061 0.000 1.106 118 F CA 0.260 58.183 58.000 -0.129 0.000 1.329 118 F CB 0.357 39.374 39.000 0.027 0.000 1.100 118 F HN 0.484 nan 8.300 nan 0.000 0.592 119 G N 1.147 110.002 108.800 0.091 0.000 2.614 119 G HA2 -0.461 3.502 3.960 0.004 0.000 0.303 119 G HA3 -0.461 3.502 3.960 0.004 0.000 0.303 119 G C 1.172 176.168 174.900 0.160 0.000 1.270 119 G CA 0.628 45.779 45.100 0.085 0.000 0.988 119 G HN 0.262 nan 8.290 nan 0.000 0.551 120 K N 0.251 120.714 120.400 0.106 0.000 2.127 120 K HA -0.266 4.057 4.320 0.004 0.000 0.212 120 K C 2.449 179.116 176.600 0.111 0.000 1.050 120 K CA 2.542 58.886 56.287 0.094 0.000 0.929 120 K CB -0.291 32.243 32.500 0.058 0.000 0.715 120 K HN 0.619 nan 8.250 nan 0.000 0.457 121 E N -0.487 119.794 120.200 0.136 0.000 2.204 121 E HA -0.177 4.175 4.350 0.004 0.000 0.195 121 E C 0.200 176.884 176.600 0.139 0.000 0.990 121 E CA 0.398 56.869 56.400 0.118 0.000 0.821 121 E CB -0.033 29.745 29.700 0.130 0.000 0.750 121 E HN 0.210 nan 8.360 nan 0.000 0.477 122 F N 2.859 122.845 119.950 0.060 0.000 2.662 122 F HA 0.055 4.584 4.527 0.003 0.000 0.365 122 F C 0.202 176.032 175.800 0.049 0.000 1.222 122 F CA -0.081 57.947 58.000 0.047 0.000 1.315 122 F CB -0.547 38.512 39.000 0.098 0.000 1.711 122 F HN -0.164 nan 8.300 nan 0.000 0.651 123 T N 1.603 116.088 114.554 -0.115 0.000 2.813 123 T HA 0.195 4.547 4.350 0.004 0.000 0.297 123 T C -1.515 173.070 174.700 -0.191 0.000 1.036 123 T CA -1.436 60.606 62.100 -0.097 0.000 1.044 123 T CB 1.081 69.913 68.868 -0.061 0.000 0.993 123 T HN 0.150 nan 8.240 nan 0.000 0.535 124 P HA -0.055 nan 4.420 nan 0.000 0.215 124 P C -1.400 175.831 177.300 -0.115 0.000 1.157 124 P CA 1.379 64.422 63.100 -0.095 0.000 0.874 124 P CB -1.170 30.509 31.700 -0.035 0.000 0.790 125 P HA -0.085 nan 4.420 nan 0.000 0.218 125 P C 1.587 178.823 177.300 -0.106 0.000 1.149 125 P CA 0.988 64.039 63.100 -0.081 0.000 0.817 125 P CB -0.478 31.188 31.700 -0.056 0.000 0.785 126 V N 0.325 120.138 119.914 -0.168 0.000 2.358 126 V HA -0.267 3.855 4.120 0.004 0.000 0.246 126 V C 2.846 178.771 176.094 -0.282 0.000 1.047 126 V CA 2.021 64.213 62.300 -0.181 0.000 1.035 126 V CB -1.299 30.399 31.823 -0.208 0.000 0.658 126 V HN 0.185 nan 8.190 nan 0.000 0.452 127 Q N 0.285 119.716 119.800 -0.614 0.000 2.030 127 Q HA -0.255 4.087 4.340 0.004 0.000 0.204 127 Q C 2.255 178.235 176.000 -0.034 0.000 0.986 127 Q CA 2.366 57.894 55.803 -0.458 0.000 0.843 127 Q CB -0.375 28.162 28.738 -0.336 0.000 0.904 127 Q HN 0.594 nan 8.270 nan 0.000 0.420 128 A N 0.890 123.680 122.820 -0.050 0.000 1.917 128 A HA -0.196 4.127 4.320 0.004 0.000 0.219 128 A C 2.334 179.929 177.584 0.018 0.000 1.182 128 A CA 2.031 54.068 52.037 0.001 0.000 0.633 128 A CB -1.180 17.808 19.000 -0.020 0.000 0.819 128 A HN 0.626 nan 8.150 nan 0.000 0.448 129 A N -1.738 121.082 122.820 0.001 0.000 1.902 129 A HA -0.102 4.220 4.320 0.004 0.000 0.217 129 A C 2.102 179.664 177.584 -0.037 0.000 1.181 129 A CA 1.608 53.627 52.037 -0.031 0.000 0.623 129 A CB -0.782 18.179 19.000 -0.065 0.000 0.818 129 A HN 0.600 nan 8.150 nan 0.000 0.443 130 Y N 0.280 120.619 120.300 0.064 0.000 2.293 130 Y HA -0.178 4.374 4.550 0.003 0.000 0.291 130 Y C 2.834 178.826 175.900 0.153 0.000 1.137 130 Y CA 1.581 59.779 58.100 0.164 0.000 1.202 130 Y CB -0.013 38.642 38.460 0.325 0.000 0.990 130 Y HN 0.345 nan 8.280 nan 0.000 0.537 131 Q N 0.537 120.486 119.800 0.247 0.000 2.084 131 Q HA -0.209 4.133 4.340 0.004 0.000 0.202 131 Q C 1.988 178.050 176.000 0.103 0.000 0.978 131 Q CA 1.457 57.361 55.803 0.168 0.000 0.844 131 Q CB -0.338 28.476 28.738 0.127 0.000 0.898 131 Q HN 0.513 nan 8.270 nan 0.000 0.426 132 K N 0.184 120.619 120.400 0.058 0.000 2.026 132 K HA -0.095 4.227 4.320 0.004 0.000 0.208 132 K C 2.287 178.892 176.600 0.008 0.000 1.048 132 K CA 1.230 57.531 56.287 0.023 0.000 0.929 132 K CB -0.210 32.290 32.500 -0.001 0.000 0.713 132 K HN -0.034 nan 8.250 nan 0.000 0.439 133 V N 1.577 121.479 119.914 -0.019 0.000 2.231 133 V HA -0.283 3.839 4.120 0.004 0.000 0.248 133 V C 2.431 178.559 176.094 0.057 0.000 1.054 133 V CA 2.258 64.531 62.300 -0.044 0.000 1.015 133 V CB -0.732 31.013 31.823 -0.129 0.000 0.638 133 V HN 0.307 nan 8.190 nan 0.000 0.444 134 V N -0.926 119.090 119.914 0.172 0.000 2.515 134 V HA -0.087 4.035 4.120 0.004 0.000 0.250 134 V C 2.457 178.611 176.094 0.101 0.000 1.058 134 V CA 1.744 64.163 62.300 0.199 0.000 1.064 134 V CB -1.286 30.669 31.823 0.219 0.000 0.675 134 V HN 0.404 nan 8.190 nan 0.000 0.461 135 A N 1.671 124.535 122.820 0.074 0.000 1.865 135 A HA -0.021 4.301 4.320 0.004 0.000 0.217 135 A C 2.460 180.052 177.584 0.015 0.000 1.191 135 A CA 2.421 54.484 52.037 0.044 0.000 0.623 135 A CB -1.694 17.331 19.000 0.042 0.000 0.826 135 A HN 0.735 nan 8.150 nan 0.000 0.444 136 G N -0.673 108.125 108.800 -0.003 0.000 2.446 136 G HA2 -0.157 3.805 3.960 0.004 0.000 0.217 136 G HA3 -0.157 3.805 3.960 0.004 0.000 0.217 136 G C 1.537 176.396 174.900 -0.068 0.000 1.168 136 G CA 1.408 46.490 45.100 -0.031 0.000 0.771 136 G HN 0.354 nan 8.290 nan 0.000 0.551 137 V N 1.600 121.445 119.914 -0.114 0.000 2.295 137 V HA -0.150 3.973 4.120 0.004 0.000 0.246 137 V C 3.341 179.261 176.094 -0.290 0.000 1.049 137 V CA 2.109 64.237 62.300 -0.287 0.000 1.024 137 V CB -0.966 30.667 31.823 -0.316 0.000 0.648 137 V HN 0.502 nan 8.190 nan 0.000 0.447 138 A N 0.309 123.061 122.820 -0.113 0.000 1.877 138 A HA -0.295 4.027 4.320 0.004 0.000 0.216 138 A C 2.056 179.646 177.584 0.011 0.000 1.186 138 A CA 2.402 54.431 52.037 -0.013 0.000 0.620 138 A CB -0.949 18.109 19.000 0.096 0.000 0.822 138 A HN 0.690 nan 8.150 nan 0.000 0.443 139 N N 0.025 118.728 118.700 0.006 0.000 2.069 139 N HA -0.133 4.609 4.740 0.004 0.000 0.191 139 N C 1.978 177.517 175.510 0.047 0.000 1.031 139 N CA 1.165 54.236 53.050 0.034 0.000 0.852 139 N CB -0.277 38.223 38.487 0.022 0.000 1.018 139 N HN 0.512 nan 8.380 nan 0.000 0.423 140 A N 1.068 123.879 122.820 -0.015 0.000 1.902 140 A HA -0.097 4.226 4.320 0.004 0.000 0.217 140 A C 2.112 179.722 177.584 0.044 0.000 1.181 140 A CA 1.139 53.187 52.037 0.018 0.000 0.623 140 A CB -0.650 18.370 19.000 0.034 0.000 0.818 140 A HN 0.200 nan 8.150 nan 0.000 0.443 141 L N -1.119 120.017 121.223 -0.145 0.000 2.240 141 L HA -0.052 4.290 4.340 0.004 0.000 0.211 141 L C 2.771 179.723 176.870 0.137 0.000 1.106 141 L CA 0.731 55.437 54.840 -0.224 0.000 0.793 141 L CB -0.222 41.234 42.059 -1.005 0.000 0.927 141 L HN 0.416 nan 8.230 nan 0.000 0.446 142 A N -1.798 121.116 122.820 0.156 0.000 2.169 142 A HA -0.166 4.156 4.320 0.004 0.000 0.212 142 A C 2.104 179.848 177.584 0.267 0.000 1.153 142 A CA 0.516 52.613 52.037 0.101 0.000 0.756 142 A CB -0.740 18.260 19.000 0.001 0.000 0.813 142 A HN 0.432 nan 8.150 nan 0.000 0.471 143 H N 0.042 119.221 119.070 0.182 0.000 2.423 143 H HA 0.011 4.569 4.556 0.003 0.000 0.297 143 H C 0.624 176.073 175.328 0.202 0.000 1.075 143 H CA 1.200 57.341 56.048 0.155 0.000 1.342 143 H CB 0.304 30.126 29.762 0.101 0.000 1.395 143 H HN 0.206 nan 8.280 nan 0.000 0.530 144 K N 0.425 120.972 120.400 0.245 0.000 2.387 144 K HA 0.032 4.355 4.320 0.004 0.000 0.198 144 K C -0.409 176.338 176.600 0.244 0.000 1.022 144 K CA -0.252 56.132 56.287 0.162 0.000 1.128 144 K CB -0.255 32.335 32.500 0.150 0.000 0.853 144 K HN 0.276 nan 8.250 nan 0.000 0.523 145 Y N 1.612 121.982 120.300 0.116 0.000 2.578 145 Y HA -0.085 4.468 4.550 0.005 0.000 0.339 145 Y C 1.231 177.201 175.900 0.116 0.000 1.231 145 Y CA 0.363 58.525 58.100 0.104 0.000 1.461 145 Y CB 0.416 38.917 38.460 0.069 0.000 1.323 145 Y HN 0.303 nan 8.280 nan 0.000 0.590 146 H N 0.000 119.131 119.070 0.101 0.000 2.539 146 H HA 0.000 4.558 4.556 0.004 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496