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 3ovz_1_A DATA FIRST_RESID 3 DATA SEQUENCE DSVDYRKKGY VTPVKNQGQc GSCWAFSSVG ALEGQLKKKT GKLLNLSPQN DATA SEQUENCE LVDcVSENDG cGGGYMTNAF QYVQKNRGID SEDAYPYVGQ EEScMYNPTG DATA SEQUENCE KAAKCRGYRE IPEGNEKALK RAVARVGPVS VAIDASLTSF QFYSKGVYYD DATA SEQUENCE EScNSDNLNH AVLAVGYGIQ KGNKHWIIKN SWGENWGNKG YILMARNKNN DATA SEQUENCE AcGIANLASF PKM 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.336 176.300 0.060 0.000 2.045 3 D CA 0.000 54.036 54.000 0.061 0.000 0.868 3 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 4 S N 0.525 116.170 115.700 -0.091 0.000 2.614 4 S HA 0.624 5.098 4.470 0.007 0.000 0.275 4 S C -1.714 172.596 174.600 -0.484 0.000 1.161 4 S CA -0.477 57.545 58.200 -0.296 0.000 0.969 4 S CB 2.099 65.186 63.200 -0.188 0.000 1.059 4 S HN 0.390 nan 8.310 nan 0.000 0.482 5 V N 3.095 122.521 119.914 -0.814 0.000 2.760 5 V HA 0.723 4.848 4.120 0.007 0.000 0.309 5 V C -1.888 173.872 176.094 -0.558 0.000 1.077 5 V CA -0.480 61.398 62.300 -0.704 0.000 0.910 5 V CB 2.222 33.555 31.823 -0.816 0.000 1.008 5 V HN 1.025 nan 8.190 nan 0.000 0.424 6 D N 3.804 123.928 120.400 -0.459 0.000 2.476 6 D HA 0.327 4.971 4.640 0.007 0.000 0.251 6 D C -0.214 175.923 176.300 -0.272 0.000 1.291 6 D CA -0.201 53.640 54.000 -0.265 0.000 0.939 6 D CB 1.209 41.911 40.800 -0.164 0.000 1.221 6 D HN 0.463 nan 8.370 nan 0.000 0.567 7 Y N 2.071 122.314 120.300 -0.096 0.000 2.561 7 Y HA 0.082 4.636 4.550 0.007 0.000 0.291 7 Y C 2.215 178.137 175.900 0.038 0.000 1.141 7 Y CA 0.516 58.575 58.100 -0.069 0.000 1.303 7 Y CB 0.152 38.561 38.460 -0.085 0.000 1.015 7 Y HN 0.295 nan 8.280 nan 0.000 0.547 8 R N 0.500 121.069 120.500 0.115 0.000 2.105 8 R HA -0.158 4.187 4.340 0.007 0.000 0.239 8 R C 1.505 177.847 176.300 0.071 0.000 1.135 8 R CA 1.560 57.706 56.100 0.077 0.000 0.967 8 R CB -0.243 30.017 30.300 -0.065 0.000 0.861 8 R HN 0.306 nan 8.270 nan 0.000 0.442 9 K N 0.315 120.730 120.400 0.025 0.000 2.487 9 K HA 0.025 4.349 4.320 0.007 0.000 0.192 9 K C 1.169 177.803 176.600 0.058 0.000 1.027 9 K CA 0.522 56.820 56.287 0.019 0.000 1.054 9 K CB 0.353 32.836 32.500 -0.028 0.000 0.824 9 K HN 0.100 nan 8.250 nan 0.000 0.510 10 K N -0.540 119.942 120.400 0.136 0.000 2.380 10 K HA 0.094 4.418 4.320 0.007 0.000 0.198 10 K C 0.689 177.492 176.600 0.339 0.000 1.070 10 K CA 0.507 56.934 56.287 0.233 0.000 1.040 10 K CB 1.337 33.985 32.500 0.248 0.000 0.903 10 K HN 0.268 nan 8.250 nan 0.000 0.549 11 G N 1.086 110.045 108.800 0.266 0.000 2.141 11 G HA2 -0.268 3.696 3.960 0.007 0.000 0.231 11 G HA3 -0.268 3.696 3.960 0.007 0.000 0.231 11 G C 0.304 175.265 174.900 0.101 0.000 0.984 11 G CA -0.082 45.106 45.100 0.147 0.000 0.660 11 G HN 0.261 nan 8.290 nan 0.000 0.525 12 Y N -0.173 120.191 120.300 0.107 0.000 2.511 12 Y HA 0.442 4.997 4.550 0.007 0.000 0.279 12 Y C 1.282 177.221 175.900 0.066 0.000 1.157 12 Y CA 0.471 58.616 58.100 0.074 0.000 1.300 12 Y CB 0.804 39.306 38.460 0.070 0.000 1.052 12 Y HN 0.194 nan 8.280 nan 0.000 0.529 13 V N 0.703 120.753 119.914 0.226 0.000 2.483 13 V HA 0.276 4.400 4.120 0.007 0.000 0.297 13 V C 0.161 176.346 176.094 0.151 0.000 1.027 13 V CA -1.187 61.229 62.300 0.193 0.000 0.855 13 V CB 1.401 33.372 31.823 0.247 0.000 0.995 13 V HN 0.196 nan 8.190 nan 0.000 0.424 14 T N 3.529 118.155 114.554 0.120 0.000 2.788 14 T HA 0.503 4.857 4.350 0.007 0.000 0.287 14 T C -2.393 172.375 174.700 0.113 0.000 1.007 14 T CA -1.527 60.631 62.100 0.097 0.000 1.005 14 T CB 0.911 69.822 68.868 0.073 0.000 1.012 14 T HN 0.445 nan 8.240 nan 0.000 0.530 15 P HA 0.187 nan 4.420 nan 0.000 0.268 15 P C -0.433 176.902 177.300 0.059 0.000 1.208 15 P CA -0.553 62.603 63.100 0.093 0.000 0.777 15 P CB 0.173 31.917 31.700 0.073 0.000 0.875 16 V N 3.425 123.362 119.914 0.038 0.000 2.599 16 V HA 0.000 4.125 4.120 0.007 0.000 0.300 16 V C 0.857 176.919 176.094 -0.053 0.000 1.034 16 V CA 0.508 62.776 62.300 -0.054 0.000 1.115 16 V CB -0.400 31.369 31.823 -0.090 0.000 0.934 16 V HN 0.446 nan 8.190 nan 0.000 0.485 17 K N 3.386 123.709 120.400 -0.127 0.000 2.123 17 K HA 0.429 4.753 4.320 0.007 0.000 0.248 17 K C -0.329 176.092 176.600 -0.297 0.000 0.969 17 K CA -0.865 55.309 56.287 -0.189 0.000 0.882 17 K CB 1.091 33.441 32.500 -0.251 0.000 1.080 17 K HN 0.546 nan 8.250 nan 0.000 0.441 18 N N 1.972 120.521 118.700 -0.250 0.000 2.446 18 N HA 0.039 4.783 4.740 0.007 0.000 0.265 18 N C 0.477 175.821 175.510 -0.276 0.000 0.975 18 N CA -0.069 52.862 53.050 -0.198 0.000 0.928 18 N CB 1.331 39.795 38.487 -0.039 0.000 1.160 18 N HN 0.539 nan 8.380 nan 0.000 0.495 19 Q N 2.793 122.376 119.800 -0.362 0.000 2.389 19 Q HA 0.210 4.555 4.340 0.007 0.000 0.204 19 Q C 0.988 177.099 176.000 0.185 0.000 0.944 19 Q CA 0.498 56.138 55.803 -0.272 0.000 0.908 19 Q CB 0.147 28.705 28.738 -0.300 0.000 1.002 19 Q HN 0.690 nan 8.270 nan 0.000 0.493 20 G N 1.561 110.411 108.800 0.085 0.000 2.509 20 G HA2 -0.366 3.599 3.960 0.007 0.000 0.259 20 G HA3 -0.366 3.599 3.960 0.007 0.000 0.259 20 G C 0.025 174.954 174.900 0.047 0.000 1.169 20 G CA 0.212 45.362 45.100 0.083 0.000 0.953 20 G HN 0.306 nan 8.290 nan 0.000 0.563 21 Q N -0.236 119.592 119.800 0.047 0.000 2.225 21 Q HA 0.485 4.829 4.340 0.007 0.000 0.222 21 Q C 0.253 176.279 176.000 0.043 0.000 0.887 21 Q CA 0.451 56.265 55.803 0.019 0.000 0.958 21 Q CB -0.323 28.417 28.738 0.003 0.000 1.058 21 Q HN 0.845 nan 8.270 nan 0.000 0.459 22 c N -1.091 117.565 118.600 0.092 0.000 2.498 22 c HA 0.776 5.350 4.570 0.007 0.000 0.316 22 c C 1.130 175.304 174.090 0.141 0.000 1.209 22 c CA -0.729 55.669 56.329 0.116 0.000 1.518 22 c CB 1.029 43.635 42.510 0.161 0.000 2.147 22 c HN 0.549 nan 8.230 nan 0.000 0.483 23 G N 3.632 112.513 108.800 0.135 0.000 3.284 23 G HA2 0.255 4.220 3.960 0.007 0.000 0.251 23 G HA3 0.255 4.220 3.960 0.007 0.000 0.251 23 G C 0.768 175.783 174.900 0.192 0.000 0.913 23 G CA 0.457 45.656 45.100 0.164 0.000 1.947 23 G HN 1.200 nan 8.290 nan 0.000 0.635 24 S N -1.204 114.555 115.700 0.098 0.000 2.537 24 S HA 0.013 4.488 4.470 0.007 0.000 0.246 24 S C 1.915 176.368 174.600 -0.245 0.000 1.036 24 S CA 0.061 58.131 58.200 -0.217 0.000 1.041 24 S CB -0.848 62.303 63.200 -0.081 0.000 0.799 24 S HN 0.611 nan 8.310 nan 0.000 0.456 25 C N 0.325 119.600 119.300 -0.042 0.000 2.440 25 C HA 0.033 4.497 4.460 0.007 0.000 0.278 25 C C 2.709 177.613 174.990 -0.143 0.000 1.295 25 C CA 0.305 59.283 59.018 -0.066 0.000 1.738 25 C CB -2.045 25.611 27.740 -0.140 0.000 1.987 25 C HN 0.903 nan 8.230 nan 0.000 0.492 26 W N 2.849 124.073 121.300 -0.126 0.000 2.325 26 W HA -0.101 4.564 4.660 0.007 0.000 0.299 26 W C 2.150 178.553 176.519 -0.193 0.000 1.215 26 W CA 1.516 58.750 57.345 -0.185 0.000 1.244 26 W CB -1.430 27.898 29.460 -0.219 0.000 1.140 26 W HN 0.451 nan 8.180 nan 0.000 0.523 27 A N 0.678 122.873 122.820 -1.040 0.000 1.897 27 A HA -0.047 4.278 4.320 0.007 0.000 0.215 27 A C 1.871 179.053 177.584 -0.670 0.000 1.181 27 A CA 1.369 52.725 52.037 -1.136 0.000 0.620 27 A CB -1.316 16.687 19.000 -1.661 0.000 0.821 27 A HN 0.234 nan 8.150 nan 0.000 0.443 28 F N -0.143 119.524 119.950 -0.472 0.000 2.163 28 F HA -0.080 4.451 4.527 0.006 0.000 0.297 28 F C 2.950 178.621 175.800 -0.216 0.000 1.094 28 F CA 1.436 59.238 58.000 -0.329 0.000 1.290 28 F CB -0.427 38.371 39.000 -0.336 0.000 1.017 28 F HN 0.252 nan 8.300 nan 0.000 0.483 29 S N -0.587 115.087 115.700 -0.043 0.000 2.370 29 S HA -0.197 4.278 4.470 0.007 0.000 0.226 29 S C 2.352 176.967 174.600 0.026 0.000 1.033 29 S CA 1.864 60.046 58.200 -0.031 0.000 1.011 29 S CB -0.506 62.653 63.200 -0.067 0.000 0.852 29 S HN 0.309 nan 8.310 nan 0.000 0.457 30 S N 0.972 116.647 115.700 -0.041 0.000 2.348 30 S HA -0.121 4.353 4.470 0.007 0.000 0.221 30 S C 2.042 176.722 174.600 0.134 0.000 1.033 30 S CA 1.582 59.770 58.200 -0.021 0.000 1.010 30 S CB -0.754 62.315 63.200 -0.218 0.000 0.891 30 S HN 0.727 nan 8.310 nan 0.000 0.442 31 V N 0.797 120.704 119.914 -0.011 0.000 2.626 31 V HA 0.078 4.202 4.120 0.007 0.000 0.252 31 V C 2.096 178.226 176.094 0.059 0.000 1.067 31 V CA 1.834 64.143 62.300 0.014 0.000 1.081 31 V CB -1.483 30.282 31.823 -0.097 0.000 0.686 31 V HN 0.422 nan 8.190 nan 0.000 0.468 32 G N -0.125 108.714 108.800 0.065 0.000 2.408 32 G HA2 -0.039 3.925 3.960 0.007 0.000 0.217 32 G HA3 -0.039 3.925 3.960 0.007 0.000 0.217 32 G C 1.665 176.626 174.900 0.102 0.000 1.150 32 G CA 1.050 46.198 45.100 0.080 0.000 0.776 32 G HN 0.843 nan 8.290 nan 0.000 0.542 33 A N 0.722 123.634 122.820 0.153 0.000 1.854 33 A HA 0.169 4.494 4.320 0.007 0.000 0.214 33 A C 2.404 180.043 177.584 0.092 0.000 1.192 33 A CA 1.071 53.200 52.037 0.152 0.000 0.611 33 A CB -0.530 18.641 19.000 0.285 0.000 0.832 33 A HN 0.303 nan 8.150 nan 0.000 0.442 34 L N -0.507 120.798 121.223 0.136 0.000 2.010 34 L HA -0.328 4.017 4.340 0.007 0.000 0.219 34 L C 2.648 179.547 176.870 0.047 0.000 1.077 34 L CA 2.204 57.094 54.840 0.084 0.000 0.773 34 L CB -0.730 41.412 42.059 0.139 0.000 0.892 34 L HN 0.492 nan 8.230 nan 0.000 0.436 35 E N -0.396 119.835 120.200 0.052 0.000 2.097 35 E HA -0.219 4.135 4.350 0.007 0.000 0.196 35 E C 2.142 178.744 176.600 0.005 0.000 1.000 35 E CA 1.189 57.605 56.400 0.026 0.000 0.804 35 E CB -0.359 29.364 29.700 0.038 0.000 0.740 35 E HN 0.606 nan 8.360 nan 0.000 0.454 36 G N 0.408 109.229 108.800 0.034 0.000 2.408 36 G HA2 -0.253 3.711 3.960 0.007 0.000 0.217 36 G HA3 -0.253 3.711 3.960 0.007 0.000 0.217 36 G C 1.490 176.411 174.900 0.035 0.000 1.150 36 G CA 0.348 45.488 45.100 0.065 0.000 0.776 36 G HN 0.088 nan 8.290 nan 0.000 0.542 37 Q N -0.433 119.372 119.800 0.008 0.000 2.230 37 Q HA 0.100 4.444 4.340 0.007 0.000 0.202 37 Q C 2.460 178.446 176.000 -0.023 0.000 0.963 37 Q CA 0.373 56.175 55.803 -0.002 0.000 0.866 37 Q CB -0.308 28.425 28.738 -0.009 0.000 0.931 37 Q HN 0.454 nan 8.270 nan 0.000 0.452 38 L N 0.948 122.149 121.223 -0.037 0.000 2.156 38 L HA -0.112 4.232 4.340 0.007 0.000 0.208 38 L C 2.145 178.953 176.870 -0.105 0.000 1.095 38 L CA 1.603 56.414 54.840 -0.048 0.000 0.770 38 L CB -0.339 41.703 42.059 -0.028 0.000 0.914 38 L HN -0.021 nan 8.230 nan 0.000 0.439 39 K N 0.192 120.473 120.400 -0.198 0.000 2.031 39 K HA -0.203 4.121 4.320 0.007 0.000 0.205 39 K C 2.231 178.622 176.600 -0.347 0.000 1.049 39 K CA 1.870 57.933 56.287 -0.373 0.000 0.939 39 K CB -0.297 31.766 32.500 -0.728 0.000 0.717 39 K HN 0.245 nan 8.250 nan 0.000 0.438 40 K N 0.544 120.798 120.400 -0.243 0.000 2.057 40 K HA -0.168 4.156 4.320 0.007 0.000 0.207 40 K C 2.175 178.779 176.600 0.007 0.000 1.049 40 K CA 1.612 57.910 56.287 0.018 0.000 0.931 40 K CB -0.147 32.472 32.500 0.198 0.000 0.714 40 K HN 0.121 nan 8.250 nan 0.000 0.440 41 K N -0.269 120.123 120.400 -0.014 0.000 2.031 41 K HA -0.101 4.223 4.320 0.007 0.000 0.205 41 K C 1.727 178.318 176.600 -0.015 0.000 1.049 41 K CA 1.867 58.150 56.287 -0.007 0.000 0.939 41 K CB -0.007 32.489 32.500 -0.007 0.000 0.717 41 K HN 0.361 nan 8.250 nan 0.000 0.438 42 T N -4.129 110.405 114.554 -0.035 0.000 3.010 42 T HA 0.264 4.618 4.350 0.007 0.000 0.257 42 T C 1.244 175.919 174.700 -0.041 0.000 1.020 42 T CA 0.702 62.784 62.100 -0.030 0.000 0.938 42 T CB 0.773 69.626 68.868 -0.025 0.000 1.049 42 T HN 0.427 nan 8.240 nan 0.000 0.522 43 G N 1.794 110.552 108.800 -0.070 0.000 2.396 43 G HA2 -0.277 3.687 3.960 0.007 0.000 0.242 43 G HA3 -0.277 3.687 3.960 0.007 0.000 0.242 43 G C 0.068 174.913 174.900 -0.092 0.000 1.069 43 G CA 0.507 45.560 45.100 -0.078 0.000 0.633 43 G HN 0.718 nan 8.290 nan 0.000 0.517 44 K N 0.493 120.850 120.400 -0.072 0.000 2.123 44 K HA 0.836 5.160 4.320 0.007 0.000 0.248 44 K C 0.160 176.715 176.600 -0.075 0.000 0.969 44 K CA -0.435 55.818 56.287 -0.058 0.000 0.882 44 K CB 1.922 34.404 32.500 -0.030 0.000 1.080 44 K HN 0.588 nan 8.250 nan 0.000 0.441 45 L N 0.997 122.185 121.223 -0.058 0.000 2.415 45 L HA 0.713 5.057 4.340 0.007 0.000 0.256 45 L C -1.670 175.192 176.870 -0.013 0.000 1.010 45 L CA -1.053 53.761 54.840 -0.044 0.000 0.826 45 L CB 1.688 43.707 42.059 -0.068 0.000 1.405 45 L HN 0.788 nan 8.230 nan 0.000 0.410 46 L N -0.586 120.638 121.223 0.002 0.000 2.403 46 L HA 0.586 4.930 4.340 0.007 0.000 0.253 46 L C -1.059 175.824 176.870 0.023 0.000 1.045 46 L CA -0.881 53.968 54.840 0.016 0.000 0.845 46 L CB 2.198 44.269 42.059 0.019 0.000 1.447 46 L HN 0.744 nan 8.230 nan 0.000 0.411 47 N N 1.119 119.836 118.700 0.030 0.000 2.447 47 N HA 0.326 5.070 4.740 0.007 0.000 0.263 47 N C -0.594 174.930 175.510 0.023 0.000 1.226 47 N CA -0.203 52.865 53.050 0.029 0.000 0.906 47 N CB 0.607 39.117 38.487 0.038 0.000 1.060 47 N HN 0.367 nan 8.380 nan 0.000 0.468 48 L N 0.601 121.830 121.223 0.009 0.000 2.472 48 L HA 0.334 4.678 4.340 0.007 0.000 0.256 48 L C 0.823 177.667 176.870 -0.043 0.000 1.111 48 L CA -0.635 54.207 54.840 0.004 0.000 0.800 48 L CB 0.852 42.919 42.059 0.013 0.000 1.286 48 L HN 0.410 nan 8.230 nan 0.000 0.479 49 S N 1.058 116.724 115.700 -0.056 0.000 2.474 49 S HA 0.314 4.789 4.470 0.007 0.000 0.320 49 S C -1.648 172.789 174.600 -0.272 0.000 1.067 49 S CA -1.664 56.459 58.200 -0.128 0.000 1.127 49 S CB 0.757 63.906 63.200 -0.087 0.000 0.971 49 S HN 0.307 nan 8.310 nan 0.000 0.472 50 P HA -0.141 nan 4.420 nan 0.000 0.218 50 P C 1.310 178.339 177.300 -0.451 0.000 1.148 50 P CA 0.881 63.599 63.100 -0.637 0.000 0.822 50 P CB 0.270 31.192 31.700 -1.297 0.000 0.784 51 Q N 0.679 120.327 119.800 -0.253 0.000 2.050 51 Q HA -0.161 4.183 4.340 0.007 0.000 0.202 51 Q C 2.209 177.862 176.000 -0.578 0.000 0.980 51 Q CA 1.782 57.440 55.803 -0.241 0.000 0.840 51 Q CB -1.382 27.314 28.738 -0.071 0.000 0.898 51 Q HN 0.284 nan 8.270 nan 0.000 0.424 52 N N -1.023 117.089 118.700 -0.980 0.000 2.060 52 N HA -0.209 4.535 4.740 0.007 0.000 0.195 52 N C 1.618 176.879 175.510 -0.415 0.000 1.028 52 N CA 1.509 54.014 53.050 -0.908 0.000 0.861 52 N CB -0.112 38.078 38.487 -0.495 0.000 1.029 52 N HN 0.267 nan 8.380 nan 0.000 0.428 53 L N 0.256 121.278 121.223 -0.335 0.000 2.005 53 L HA -0.113 4.231 4.340 0.007 0.000 0.207 53 L C 2.491 179.323 176.870 -0.064 0.000 1.072 53 L CA 0.719 55.421 54.840 -0.230 0.000 0.744 53 L CB -0.672 41.272 42.059 -0.192 0.000 0.895 53 L HN 0.071 nan 8.230 nan 0.000 0.433 54 V N 0.229 120.057 119.914 -0.143 0.000 2.287 54 V HA -0.311 3.813 4.120 0.007 0.000 0.248 54 V C 2.011 178.129 176.094 0.041 0.000 1.053 54 V CA 2.124 64.455 62.300 0.052 0.000 1.027 54 V CB -0.561 31.234 31.823 -0.045 0.000 0.646 54 V HN 0.430 nan 8.190 nan 0.000 0.447 55 D N -1.284 119.088 120.400 -0.046 0.000 2.234 55 D HA -0.055 4.590 4.640 0.007 0.000 0.205 55 D C 1.732 178.020 176.300 -0.020 0.000 0.962 55 D CA 1.214 55.221 54.000 0.011 0.000 0.855 55 D CB -0.093 40.775 40.800 0.113 0.000 0.951 55 D HN 0.508 nan 8.370 nan 0.000 0.500 56 c N -0.268 118.243 118.600 -0.148 0.000 3.392 56 c HA 0.270 4.844 4.570 0.007 0.000 0.301 56 c C 0.739 174.555 174.090 -0.457 0.000 1.354 56 c CA -0.455 55.719 56.329 -0.258 0.000 1.732 56 c CB 0.380 42.699 42.510 -0.317 0.000 2.269 56 c HN -0.061 nan 8.230 nan 0.000 0.673 57 V N 3.179 122.856 119.914 -0.394 0.000 2.258 57 V HA 0.131 4.255 4.120 0.007 0.000 0.258 57 V C 1.282 177.270 176.094 -0.178 0.000 1.121 57 V CA 0.582 62.684 62.300 -0.330 0.000 0.942 57 V CB 0.170 31.842 31.823 -0.252 0.000 1.170 57 V HN 0.624 nan 8.190 nan 0.000 0.487 58 S N 1.826 117.455 115.700 -0.117 0.000 2.555 58 S HA -0.039 4.435 4.470 0.007 0.000 0.230 58 S C 1.310 175.856 174.600 -0.091 0.000 0.978 58 S CA 0.276 58.428 58.200 -0.079 0.000 0.934 58 S CB -0.087 63.091 63.200 -0.037 0.000 0.766 58 S HN 0.744 nan 8.310 nan 0.000 0.533 59 E N 1.568 121.702 120.200 -0.110 0.000 2.338 59 E HA 0.039 4.393 4.350 0.007 0.000 0.197 59 E C 0.332 176.828 176.600 -0.173 0.000 1.007 59 E CA 0.372 56.704 56.400 -0.112 0.000 0.849 59 E CB -0.158 29.480 29.700 -0.103 0.000 0.774 59 E HN 0.710 nan 8.360 nan 0.000 0.506 60 N N 0.351 118.888 118.700 -0.272 0.000 2.491 60 N HA 0.045 4.789 4.740 0.007 0.000 0.279 60 N C -0.077 175.279 175.510 -0.256 0.000 1.236 60 N CA -0.477 52.316 53.050 -0.429 0.000 0.982 60 N CB 0.791 38.760 38.487 -0.863 0.000 1.194 60 N HN -0.175 nan 8.380 nan 0.000 0.582 61 D N -0.472 119.776 120.400 -0.252 0.000 2.463 61 D HA 0.225 4.869 4.640 0.007 0.000 0.224 61 D C 0.934 177.244 176.300 0.016 0.000 1.174 61 D CA 0.018 53.958 54.000 -0.100 0.000 0.829 61 D CB -0.330 40.407 40.800 -0.104 0.000 0.993 61 D HN 0.771 nan 8.370 nan 0.000 0.497 62 G N 0.304 109.165 108.800 0.100 0.000 2.622 62 G HA2 -0.431 3.534 3.960 0.007 0.000 0.307 62 G HA3 -0.431 3.534 3.960 0.007 0.000 0.307 62 G C 1.559 176.646 174.900 0.312 0.000 1.226 62 G CA 0.416 45.660 45.100 0.241 0.000 0.997 62 G HN 0.390 nan 8.290 nan 0.000 0.551 63 c N 1.832 120.537 118.600 0.174 0.000 2.430 63 c HA 0.299 4.873 4.570 0.007 0.000 0.288 63 c C 2.773 176.944 174.090 0.134 0.000 1.448 63 c CA 1.246 57.665 56.329 0.149 0.000 1.784 63 c CB -1.398 41.162 42.510 0.084 0.000 1.776 63 c HN 1.127 nan 8.230 nan 0.000 0.547 64 G N -0.438 108.425 108.800 0.104 0.000 3.181 64 G HA2 0.469 4.433 3.960 0.007 0.000 0.219 64 G HA3 0.469 4.433 3.960 0.007 0.000 0.219 64 G C 0.608 175.529 174.900 0.034 0.000 1.182 64 G CA 0.842 45.976 45.100 0.056 0.000 0.791 64 G HN 0.892 nan 8.290 nan 0.000 0.537 65 G N -2.283 106.578 108.800 0.103 0.000 2.484 65 G HA2 0.527 4.491 3.960 0.007 0.000 0.685 65 G HA3 0.527 4.491 3.960 0.007 0.000 0.685 65 G C -0.223 174.405 174.900 -0.453 0.000 1.294 65 G CA -0.360 44.727 45.100 -0.020 0.000 0.879 65 G HN 1.566 nan 8.290 nan 0.000 0.646 66 G N -1.138 107.131 108.800 -0.884 0.000 2.356 66 G HA2 0.688 4.652 3.960 0.007 0.000 0.294 66 G HA3 0.688 4.652 3.960 0.007 0.000 0.294 66 G C -1.584 172.578 174.900 -1.229 0.000 1.423 66 G CA -0.577 43.622 45.100 -1.501 0.000 0.806 66 G HN 1.145 nan 8.290 nan 0.000 0.527 67 Y N -0.052 119.850 120.300 -0.663 0.000 2.420 67 Y HA 0.485 5.036 4.550 0.002 0.000 0.334 67 Y C 1.660 177.344 175.900 -0.360 0.000 1.094 67 Y CA -0.964 56.909 58.100 -0.378 0.000 1.126 67 Y CB 2.074 40.349 38.460 -0.309 0.000 1.217 67 Y HN 0.418 nan 8.280 nan 0.000 0.462 68 M N 0.134 119.657 119.600 -0.128 0.000 2.099 68 M HA -0.147 4.337 4.480 0.007 0.000 0.262 68 M C 2.229 178.092 176.300 -0.727 0.000 1.067 68 M CA 2.123 57.170 55.300 -0.423 0.000 1.124 68 M CB -0.995 31.375 32.600 -0.383 0.000 1.353 68 M HN 0.861 nan 8.290 nan 0.000 0.410 69 T N -1.363 112.895 114.554 -0.493 0.000 2.737 69 T HA -0.193 4.161 4.350 0.007 0.000 0.269 69 T C 1.655 176.041 174.700 -0.523 0.000 1.040 69 T CA 2.011 63.693 62.100 -0.696 0.000 1.142 69 T CB -1.111 67.268 68.868 -0.815 0.000 0.861 69 T HN 0.526 nan 8.240 nan 0.000 0.456 70 N N 1.604 120.109 118.700 -0.326 0.000 2.149 70 N HA -0.026 4.719 4.740 0.007 0.000 0.188 70 N C 2.287 177.722 175.510 -0.125 0.000 1.019 70 N CA 0.970 53.907 53.050 -0.189 0.000 0.857 70 N CB -0.305 38.060 38.487 -0.202 0.000 0.997 70 N HN 0.612 nan 8.380 nan 0.000 0.426 71 A N 1.120 123.817 122.820 -0.206 0.000 1.872 71 A HA -0.065 4.259 4.320 0.007 0.000 0.214 71 A C 1.669 179.285 177.584 0.054 0.000 1.187 71 A CA 0.907 52.912 52.037 -0.053 0.000 0.614 71 A CB -0.668 18.283 19.000 -0.083 0.000 0.826 71 A HN 0.121 nan 8.150 nan 0.000 0.442 72 F N 1.079 121.031 119.950 0.003 0.000 2.091 72 F HA -0.265 4.266 4.527 0.007 0.000 0.299 72 F C 2.725 178.566 175.800 0.068 0.000 1.103 72 F CA 1.367 59.373 58.000 0.010 0.000 1.228 72 F CB -1.324 37.635 39.000 -0.067 0.000 0.984 72 F HN 0.383 nan 8.300 nan 0.000 0.477 73 Q N -0.897 119.029 119.800 0.210 0.000 2.096 73 Q HA -0.279 4.065 4.340 0.007 0.000 0.204 73 Q C 2.164 178.241 176.000 0.128 0.000 0.982 73 Q CA 2.130 58.048 55.803 0.192 0.000 0.850 73 Q CB -1.127 27.706 28.738 0.159 0.000 0.901 73 Q HN 0.575 nan 8.270 nan 0.000 0.422 74 Y N 1.793 122.107 120.300 0.022 0.000 2.128 74 Y HA -0.237 4.317 4.550 0.007 0.000 0.284 74 Y C 2.153 178.042 175.900 -0.019 0.000 1.154 74 Y CA 1.363 59.455 58.100 -0.012 0.000 1.149 74 Y CB -0.336 38.106 38.460 -0.030 0.000 0.976 74 Y HN -0.148 nan 8.280 nan 0.000 0.505 75 V N 1.107 120.966 119.914 -0.092 0.000 2.407 75 V HA -0.326 3.798 4.120 0.007 0.000 0.248 75 V C 2.452 178.438 176.094 -0.179 0.000 1.055 75 V CA 2.254 64.445 62.300 -0.182 0.000 1.049 75 V CB -0.796 31.072 31.823 0.075 0.000 0.662 75 V HN 0.567 nan 8.190 nan 0.000 0.455 76 Q N 0.144 119.904 119.800 -0.066 0.000 1.990 76 Q HA -0.257 4.087 4.340 0.007 0.000 0.200 76 Q C 2.250 178.189 176.000 -0.101 0.000 0.980 76 Q CA 1.794 57.568 55.803 -0.048 0.000 0.832 76 Q CB -0.032 28.721 28.738 0.026 0.000 0.897 76 Q HN 0.443 nan 8.270 nan 0.000 0.427 77 K N 0.608 120.941 120.400 -0.111 0.000 2.211 77 K HA -0.094 4.230 4.320 0.007 0.000 0.203 77 K C 1.543 178.033 176.600 -0.184 0.000 1.050 77 K CA 1.309 57.532 56.287 -0.107 0.000 0.945 77 K CB -0.155 32.311 32.500 -0.057 0.000 0.732 77 K HN 0.223 nan 8.250 nan 0.000 0.451 78 N N 0.568 119.043 118.700 -0.374 0.000 2.457 78 N HA -0.046 4.698 4.740 0.007 0.000 0.180 78 N C -0.646 174.679 175.510 -0.308 0.000 1.050 78 N CA 0.227 52.987 53.050 -0.483 0.000 0.906 78 N CB 0.180 38.016 38.487 -1.085 0.000 0.968 78 N HN 0.026 nan 8.380 nan 0.000 0.445 79 R N -1.765 118.608 120.500 -0.210 0.000 3.532 79 R HA -0.126 4.218 4.340 0.007 0.000 0.284 79 R C 0.073 176.329 176.300 -0.073 0.000 1.140 79 R CA 0.438 56.480 56.100 -0.098 0.000 0.768 79 R CB -2.213 28.065 30.300 -0.038 0.000 1.252 79 R HN 0.379 nan 8.270 nan 0.000 0.454 80 G N -0.680 108.026 108.800 -0.158 0.000 2.347 80 G HA2 0.294 4.258 3.960 0.007 0.000 0.321 80 G HA3 0.294 4.258 3.960 0.007 0.000 0.321 80 G C -1.418 173.414 174.900 -0.114 0.000 1.412 80 G CA -0.517 44.548 45.100 -0.057 0.000 0.990 80 G HN 0.143 nan 8.290 nan 0.000 0.637 81 I N 0.322 120.941 120.570 0.082 0.000 2.608 81 I HA 0.453 4.627 4.170 0.007 0.000 0.295 81 I C -0.807 175.477 176.117 0.278 0.000 1.049 81 I CA -1.071 60.335 61.300 0.177 0.000 1.063 81 I CB 1.832 39.908 38.000 0.126 0.000 1.248 81 I HN 0.541 nan 8.210 nan 0.000 0.424 82 D N 4.472 125.086 120.400 0.356 0.000 2.344 82 D HA 0.162 4.806 4.640 0.007 0.000 0.244 82 D C 0.057 176.445 176.300 0.147 0.000 1.134 82 D CA 0.100 54.252 54.000 0.255 0.000 0.930 82 D CB 1.396 42.381 40.800 0.309 0.000 1.175 82 D HN 0.589 nan 8.370 nan 0.000 0.437 83 S N 0.225 115.994 115.700 0.114 0.000 2.589 83 S HA -0.026 4.449 4.470 0.007 0.000 0.265 83 S C 1.162 175.818 174.600 0.094 0.000 1.342 83 S CA -0.426 57.822 58.200 0.081 0.000 1.005 83 S CB 1.438 64.676 63.200 0.064 0.000 0.909 83 S HN 0.474 nan 8.310 nan 0.000 0.555 84 E N 0.829 121.070 120.200 0.068 0.000 2.077 84 E HA -0.234 4.120 4.350 0.007 0.000 0.193 84 E C 1.571 178.231 176.600 0.101 0.000 0.989 84 E CA 1.921 58.368 56.400 0.079 0.000 0.800 84 E CB -0.483 29.252 29.700 0.058 0.000 0.746 84 E HN 0.806 nan 8.360 nan 0.000 0.452 85 D N -0.199 120.248 120.400 0.078 0.000 2.133 85 D HA -0.212 4.432 4.640 0.007 0.000 0.195 85 D C 1.726 178.068 176.300 0.069 0.000 0.997 85 D CA 1.734 55.773 54.000 0.065 0.000 0.840 85 D CB -0.133 40.696 40.800 0.047 0.000 0.947 85 D HN 0.298 nan 8.370 nan 0.000 0.452 86 A N -0.915 121.955 122.820 0.083 0.000 1.929 86 A HA -0.122 4.202 4.320 0.007 0.000 0.216 86 A C 0.820 178.478 177.584 0.125 0.000 1.176 86 A CA 0.860 52.943 52.037 0.077 0.000 0.628 86 A CB -0.209 18.838 19.000 0.078 0.000 0.816 86 A HN 0.390 nan 8.150 nan 0.000 0.444 87 Y N 0.057 120.374 120.300 0.028 0.000 2.592 87 Y HA 0.424 4.978 4.550 0.008 0.000 0.354 87 Y C -3.071 172.857 175.900 0.046 0.000 1.063 87 Y CA -3.769 54.352 58.100 0.035 0.000 1.205 87 Y CB 0.736 39.230 38.460 0.056 0.000 1.106 87 Y HN 0.055 nan 8.280 nan 0.000 0.649 88 P HA -0.008 nan 4.420 nan 0.000 0.269 88 P C -0.992 176.446 177.300 0.229 0.000 1.215 88 P CA 0.216 63.437 63.100 0.200 0.000 0.780 88 P CB 0.522 32.299 31.700 0.129 0.000 0.898 89 Y N 2.642 122.983 120.300 0.068 0.000 2.480 89 Y HA 0.164 4.718 4.550 0.006 0.000 0.341 89 Y C 1.174 177.114 175.900 0.067 0.000 1.031 89 Y CA 0.029 58.158 58.100 0.048 0.000 1.295 89 Y CB 0.196 38.697 38.460 0.068 0.000 1.162 89 Y HN 0.138 nan 8.280 nan 0.000 0.523 90 V N 2.444 122.103 119.914 -0.426 0.000 3.660 90 V HA 0.324 4.448 4.120 0.007 0.000 0.276 90 V C 1.329 177.112 176.094 -0.518 0.000 1.317 90 V CA 0.340 62.440 62.300 -0.333 0.000 1.097 90 V CB -0.211 31.520 31.823 -0.153 0.000 0.863 90 V HN 1.170 nan 8.190 nan 0.000 0.438 91 G N 1.147 109.263 108.800 -1.140 0.000 2.198 91 G HA2 -0.259 3.705 3.960 0.007 0.000 0.260 91 G HA3 -0.259 3.705 3.960 0.007 0.000 0.260 91 G C -0.027 174.714 174.900 -0.266 0.000 1.025 91 G CA 0.834 45.514 45.100 -0.699 0.000 0.769 91 G HN 1.183 nan 8.290 nan 0.000 0.507 92 Q N -1.637 118.019 119.800 -0.239 0.000 2.472 92 Q HA 0.646 4.990 4.340 0.007 0.000 0.281 92 Q C -0.619 175.343 176.000 -0.064 0.000 0.997 92 Q CA -1.012 54.733 55.803 -0.097 0.000 0.828 92 Q CB 1.291 29.990 28.738 -0.065 0.000 1.443 92 Q HN 0.269 nan 8.270 nan 0.000 0.390 93 E N 0.778 120.969 120.200 -0.016 0.000 2.392 93 E HA 0.105 4.459 4.350 0.007 0.000 0.264 93 E C -0.839 175.768 176.600 0.011 0.000 1.024 93 E CA 0.423 56.828 56.400 0.008 0.000 0.903 93 E CB 0.674 30.389 29.700 0.025 0.000 0.963 93 E HN 0.548 nan 8.360 nan 0.000 0.432 94 E N 1.510 121.730 120.200 0.033 0.000 2.442 94 E HA 0.298 4.653 4.350 0.007 0.000 0.261 94 E C -1.044 175.588 176.600 0.053 0.000 0.935 94 E CA -1.054 55.368 56.400 0.036 0.000 0.856 94 E CB 0.768 30.489 29.700 0.037 0.000 1.571 94 E HN 0.533 nan 8.360 nan 0.000 0.431 95 S N -0.389 115.339 115.700 0.047 0.000 2.572 95 S HA 0.076 4.551 4.470 0.007 0.000 0.279 95 S C 0.445 175.102 174.600 0.095 0.000 1.341 95 S CA -0.980 57.252 58.200 0.054 0.000 1.043 95 S CB 0.702 63.923 63.200 0.036 0.000 0.887 95 S HN 0.660 nan 8.310 nan 0.000 0.516 96 c N 4.448 123.113 118.600 0.108 0.000 2.638 96 c HA 0.413 4.987 4.570 0.007 0.000 0.410 96 c C 0.494 174.691 174.090 0.179 0.000 1.404 96 c CA -0.223 56.215 56.329 0.181 0.000 1.651 96 c CB -1.441 41.162 42.510 0.156 0.000 2.495 96 c HN 0.922 nan 8.230 nan 0.000 0.606 97 M N 7.026 126.756 119.600 0.217 0.000 3.004 97 M HA 0.260 4.744 4.480 0.007 0.000 0.365 97 M C -0.558 175.757 176.300 0.026 0.000 1.317 97 M CA -0.432 54.872 55.300 0.007 0.000 0.821 97 M CB -0.294 32.183 32.600 -0.205 0.000 1.387 97 M HN 0.801 nan 8.290 nan 0.000 0.501 98 Y N 1.353 121.802 120.300 0.248 0.000 2.632 98 Y HA 0.272 4.827 4.550 0.008 0.000 0.329 98 Y C -0.169 175.805 175.900 0.124 0.000 1.174 98 Y CA 0.494 58.773 58.100 0.298 0.000 1.469 98 Y CB 0.305 38.960 38.460 0.325 0.000 1.242 98 Y HN 0.374 nan 8.280 nan 0.000 0.540 99 N N 8.111 126.449 118.700 -0.603 0.000 2.417 99 N HA 0.325 5.069 4.740 0.007 0.000 0.274 99 N C -2.369 172.667 175.510 -0.789 0.000 0.987 99 N CA -2.524 50.206 53.050 -0.533 0.000 0.912 99 N CB 2.053 40.377 38.487 -0.271 0.000 1.177 99 N HN 0.342 nan 8.380 nan 0.000 0.490 100 P HA -0.090 nan 4.420 nan 0.000 0.221 100 P C 1.139 178.360 177.300 -0.133 0.000 1.145 100 P CA 1.356 64.290 63.100 -0.277 0.000 0.795 100 P CB 0.102 31.787 31.700 -0.026 0.000 0.775 101 T N -4.285 110.189 114.554 -0.133 0.000 2.962 101 T HA -0.023 4.331 4.350 0.007 0.000 0.270 101 T C 1.779 176.448 174.700 -0.051 0.000 1.088 101 T CA 1.315 63.374 62.100 -0.068 0.000 1.127 101 T CB -1.159 67.673 68.868 -0.060 0.000 0.883 101 T HN 0.135 nan 8.240 nan 0.000 0.493 102 G N 0.422 109.176 108.800 -0.076 0.000 3.337 102 G HA2 0.191 4.155 3.960 0.007 0.000 0.246 102 G HA3 0.191 4.155 3.960 0.007 0.000 0.246 102 G C 0.216 175.139 174.900 0.040 0.000 1.131 102 G CA -0.687 44.403 45.100 -0.017 0.000 0.773 102 G HN 0.563 nan 8.290 nan 0.000 0.544 103 K N 0.831 121.264 120.400 0.056 0.000 2.504 103 K HA 0.218 4.542 4.320 0.007 0.000 0.278 103 K C 0.854 177.510 176.600 0.092 0.000 1.025 103 K CA 0.533 56.902 56.287 0.138 0.000 1.093 103 K CB 0.529 33.118 32.500 0.148 0.000 0.873 103 K HN 0.073 nan 8.250 nan 0.000 0.483 104 A N 3.213 126.092 122.820 0.097 0.000 2.498 104 A HA 0.423 4.747 4.320 0.007 0.000 0.238 104 A C -0.342 177.275 177.584 0.055 0.000 1.225 104 A CA 0.417 52.493 52.037 0.064 0.000 0.978 104 A CB 0.685 19.720 19.000 0.058 0.000 1.142 104 A HN 0.715 nan 8.150 nan 0.000 0.552 105 A N -0.216 122.644 122.820 0.066 0.000 2.604 105 A HA 0.720 5.044 4.320 0.007 0.000 0.295 105 A C -1.005 176.608 177.584 0.048 0.000 1.067 105 A CA -0.567 51.500 52.037 0.050 0.000 0.683 105 A CB 1.161 20.192 19.000 0.051 0.000 1.281 105 A HN 0.122 nan 8.150 nan 0.000 0.407 106 K N -0.622 119.797 120.400 0.031 0.000 2.433 106 K HA 0.761 5.085 4.320 0.007 0.000 0.252 106 K C -1.053 175.558 176.600 0.018 0.000 1.015 106 K CA -0.512 55.784 56.287 0.016 0.000 0.860 106 K CB 2.305 34.812 32.500 0.011 0.000 1.359 106 K HN 1.249 nan 8.250 nan 0.000 0.452 107 C N -0.786 118.522 119.300 0.013 0.000 3.173 107 C HA 0.528 4.992 4.460 0.007 0.000 0.310 107 C C 0.012 175.010 174.990 0.014 0.000 1.306 107 C CA -0.750 58.278 59.018 0.017 0.000 1.426 107 C CB 1.528 29.284 27.740 0.026 0.000 1.800 107 C HN 0.985 nan 8.230 nan 0.000 0.470 108 R N 1.665 122.170 120.500 0.009 0.000 2.466 108 R HA 0.506 4.850 4.340 0.007 0.000 0.279 108 R C 0.980 177.278 176.300 -0.004 0.000 0.976 108 R CA 0.782 56.883 56.100 0.001 0.000 1.081 108 R CB 0.392 30.690 30.300 -0.004 0.000 1.215 108 R HN 1.419 nan 8.270 nan 0.000 0.546 109 G N 0.639 109.455 108.800 0.027 0.000 2.362 109 G HA2 -0.166 3.798 3.960 0.007 0.000 0.517 109 G HA3 -0.166 3.798 3.960 0.007 0.000 0.517 109 G C -1.513 173.418 174.900 0.051 0.000 1.256 109 G CA -0.628 44.488 45.100 0.026 0.000 1.027 109 G HN 0.216 nan 8.290 nan 0.000 0.491 110 Y N -1.678 118.557 120.300 -0.109 0.000 2.655 110 Y HA 0.916 5.471 4.550 0.007 0.000 0.336 110 Y C -0.354 175.362 175.900 -0.307 0.000 1.154 110 Y CA -1.537 56.420 58.100 -0.238 0.000 1.055 110 Y CB 1.158 39.539 38.460 -0.131 0.000 1.295 110 Y HN 0.758 nan 8.280 nan 0.000 0.465 111 R N 1.122 121.327 120.500 -0.493 0.000 2.807 111 R HA 0.443 4.787 4.340 0.007 0.000 0.276 111 R C -1.371 174.648 176.300 -0.468 0.000 0.979 111 R CA -1.033 54.736 56.100 -0.553 0.000 0.928 111 R CB 2.819 32.724 30.300 -0.658 0.000 1.191 111 R HN 0.883 nan 8.270 nan 0.000 0.471 112 E N 2.174 122.258 120.200 -0.194 0.000 2.195 112 E HA 0.331 4.685 4.350 0.007 0.000 0.271 112 E C -0.434 176.140 176.600 -0.043 0.000 0.923 112 E CA -1.026 55.335 56.400 -0.066 0.000 0.790 112 E CB 1.911 31.626 29.700 0.024 0.000 1.155 112 E HN 0.194 nan 8.360 nan 0.000 0.402 113 I N 2.872 123.447 120.570 0.009 0.000 2.474 113 I HA 0.114 4.288 4.170 0.007 0.000 0.287 113 I C -2.150 173.982 176.117 0.025 0.000 1.048 113 I CA -2.369 58.961 61.300 0.050 0.000 1.383 113 I CB -0.022 38.019 38.000 0.067 0.000 1.412 113 I HN 0.281 nan 8.210 nan 0.000 0.531 114 P HA -0.021 nan 4.420 nan 0.000 0.261 114 P C -0.372 176.937 177.300 0.014 0.000 1.183 114 P CA -0.204 62.907 63.100 0.018 0.000 0.761 114 P CB 0.216 31.930 31.700 0.023 0.000 0.785 115 E N 2.724 122.928 120.200 0.007 0.000 2.585 115 E HA 0.099 4.454 4.350 0.007 0.000 0.252 115 E C 1.201 177.808 176.600 0.011 0.000 0.981 115 E CA 0.936 57.339 56.400 0.004 0.000 0.943 115 E CB -0.606 29.093 29.700 -0.001 0.000 0.923 115 E HN 0.767 nan 8.360 nan 0.000 0.486 116 G N 4.276 113.084 108.800 0.012 0.000 2.225 116 G HA2 -0.304 3.660 3.960 0.007 0.000 0.254 116 G HA3 -0.304 3.660 3.960 0.007 0.000 0.254 116 G C 0.290 175.211 174.900 0.034 0.000 0.988 116 G CA 0.186 45.300 45.100 0.023 0.000 0.625 116 G HN 0.622 nan 8.290 nan 0.000 0.527 117 N N 1.334 120.053 118.700 0.033 0.000 2.482 117 N HA 0.282 5.026 4.740 0.007 0.000 0.242 117 N C 1.254 176.805 175.510 0.068 0.000 1.100 117 N CA 0.122 53.199 53.050 0.045 0.000 0.946 117 N CB 0.433 38.943 38.487 0.038 0.000 1.227 117 N HN 0.560 nan 8.380 nan 0.000 0.508 118 E N 2.260 122.522 120.200 0.104 0.000 2.106 118 E HA -0.181 4.174 4.350 0.007 0.000 0.192 118 E C 1.365 178.096 176.600 0.218 0.000 0.984 118 E CA 1.009 57.534 56.400 0.209 0.000 0.806 118 E CB 0.319 30.181 29.700 0.271 0.000 0.750 118 E HN 0.679 nan 8.360 nan 0.000 0.458 119 K N 0.459 120.923 120.400 0.106 0.000 2.097 119 K HA -0.002 4.323 4.320 0.007 0.000 0.205 119 K C 2.200 178.835 176.600 0.060 0.000 1.050 119 K CA 1.172 57.490 56.287 0.053 0.000 0.938 119 K CB -0.213 32.296 32.500 0.015 0.000 0.718 119 K HN -0.034 nan 8.250 nan 0.000 0.442 120 A N 1.789 124.649 122.820 0.067 0.000 1.978 120 A HA -0.113 4.212 4.320 0.007 0.000 0.220 120 A C 2.150 179.788 177.584 0.091 0.000 1.170 120 A CA 1.232 53.311 52.037 0.071 0.000 0.636 120 A CB -0.452 18.586 19.000 0.063 0.000 0.810 120 A HN 0.335 nan 8.150 nan 0.000 0.448 121 L N -0.459 120.824 121.223 0.100 0.000 2.179 121 L HA 0.031 4.376 4.340 0.007 0.000 0.208 121 L C 2.170 179.150 176.870 0.184 0.000 1.096 121 L CA 2.222 57.101 54.840 0.065 0.000 0.779 121 L CB -0.442 41.532 42.059 -0.142 0.000 0.922 121 L HN 0.407 nan 8.230 nan 0.000 0.443 122 K N -0.496 120.071 120.400 0.277 0.000 2.025 122 K HA -0.170 4.154 4.320 0.007 0.000 0.207 122 K C 2.272 178.893 176.600 0.034 0.000 1.049 122 K CA 1.281 57.606 56.287 0.063 0.000 0.933 122 K CB -0.060 32.275 32.500 -0.275 0.000 0.714 122 K HN 0.277 nan 8.250 nan 0.000 0.438 123 R N 0.061 120.586 120.500 0.043 0.000 2.091 123 R HA -0.132 4.212 4.340 0.007 0.000 0.238 123 R C 2.410 178.750 176.300 0.068 0.000 1.136 123 R CA 1.386 57.518 56.100 0.053 0.000 0.959 123 R CB -0.385 29.939 30.300 0.040 0.000 0.856 123 R HN 0.263 nan 8.270 nan 0.000 0.437 124 A N 0.560 123.423 122.820 0.071 0.000 1.877 124 A HA -0.126 4.198 4.320 0.007 0.000 0.216 124 A C 2.352 179.934 177.584 -0.003 0.000 1.186 124 A CA 1.489 53.526 52.037 0.002 0.000 0.620 124 A CB -0.558 18.494 19.000 0.086 0.000 0.822 124 A HN 0.133 nan 8.150 nan 0.000 0.443 125 V N -0.285 119.720 119.914 0.152 0.000 2.427 125 V HA -0.213 3.911 4.120 0.007 0.000 0.248 125 V C 3.019 179.329 176.094 0.361 0.000 1.051 125 V CA 1.887 64.353 62.300 0.277 0.000 1.048 125 V CB -1.102 31.027 31.823 0.510 0.000 0.666 125 V HN 0.622 nan 8.190 nan 0.000 0.456 126 A N -0.319 122.715 122.820 0.358 0.000 1.898 126 A HA -0.159 4.165 4.320 0.007 0.000 0.216 126 A C 2.312 179.984 177.584 0.147 0.000 1.181 126 A CA 1.659 53.865 52.037 0.281 0.000 0.620 126 A CB -0.356 18.807 19.000 0.271 0.000 0.819 126 A HN 0.419 nan 8.150 nan 0.000 0.442 127 R N -1.185 119.353 120.500 0.065 0.000 2.112 127 R HA 0.145 4.490 4.340 0.007 0.000 0.216 127 R C 1.827 178.079 176.300 -0.080 0.000 1.080 127 R CA 1.358 57.455 56.100 -0.006 0.000 0.996 127 R CB -0.386 29.894 30.300 -0.033 0.000 0.902 127 R HN 0.390 nan 8.270 nan 0.000 0.449 128 V N -1.856 117.949 119.914 -0.181 0.000 2.627 128 V HA 0.478 4.602 4.120 0.007 0.000 0.239 128 V C 1.194 177.121 176.094 -0.279 0.000 1.077 128 V CA 1.046 63.150 62.300 -0.328 0.000 1.103 128 V CB -0.100 31.268 31.823 -0.757 0.000 0.802 128 V HN 0.499 nan 8.190 nan 0.000 0.482 129 G N -0.029 108.576 108.800 -0.326 0.000 2.265 129 G HA2 -0.004 3.960 3.960 0.007 0.000 0.246 129 G HA3 -0.004 3.960 3.960 0.007 0.000 0.246 129 G C -3.154 171.435 174.900 -0.519 0.000 1.299 129 G CA -0.610 44.046 45.100 -0.741 0.000 1.117 129 G HN 0.180 nan 8.290 nan 0.000 0.485 130 P HA 0.390 nan 4.420 nan 0.000 0.260 130 P C -0.106 177.183 177.300 -0.017 0.000 1.185 130 P CA 0.018 63.034 63.100 -0.139 0.000 0.763 130 P CB 0.926 32.593 31.700 -0.054 0.000 0.776 131 V N 3.827 123.771 119.914 0.051 0.000 2.483 131 V HA 0.228 4.352 4.120 0.007 0.000 0.295 131 V C 0.519 176.683 176.094 0.117 0.000 1.035 131 V CA -0.427 61.948 62.300 0.125 0.000 0.896 131 V CB 1.765 33.663 31.823 0.125 0.000 0.986 131 V HN 0.391 nan 8.190 nan 0.000 0.447 132 S N 3.390 119.195 115.700 0.176 0.000 2.505 132 S HA 0.462 4.936 4.470 0.007 0.000 0.276 132 S C -0.109 174.528 174.600 0.061 0.000 1.274 132 S CA -0.405 57.874 58.200 0.132 0.000 1.053 132 S CB 0.846 64.176 63.200 0.217 0.000 0.919 132 S HN 0.817 nan 8.310 nan 0.000 0.490 133 V N 0.658 120.567 119.914 -0.009 0.000 3.001 133 V HA 1.019 5.143 4.120 0.007 0.000 0.314 133 V C -0.312 175.739 176.094 -0.071 0.000 1.099 133 V CA -1.318 60.952 62.300 -0.050 0.000 0.989 133 V CB 1.597 33.357 31.823 -0.106 0.000 1.040 133 V HN 0.830 nan 8.190 nan 0.000 0.434 134 A N 4.201 126.986 122.820 -0.059 0.000 2.318 134 A HA 0.968 5.292 4.320 0.007 0.000 0.324 134 A C -0.435 177.118 177.584 -0.051 0.000 1.170 134 A CA -0.640 51.364 52.037 -0.055 0.000 0.810 134 A CB 0.845 19.839 19.000 -0.011 0.000 1.198 134 A HN 1.704 nan 8.150 nan 0.000 0.484 135 I N -1.455 119.079 120.570 -0.060 0.000 3.174 135 I HA 0.594 4.769 4.170 0.007 0.000 0.313 135 I C -0.959 175.117 176.117 -0.069 0.000 1.155 135 I CA -1.035 60.234 61.300 -0.053 0.000 0.977 135 I CB 2.052 40.016 38.000 -0.060 0.000 1.248 135 I HN 0.421 nan 8.210 nan 0.000 0.453 136 D N 2.584 122.948 120.400 -0.061 0.000 2.336 136 D HA 0.496 5.140 4.640 0.007 0.000 0.249 136 D C 0.230 176.393 176.300 -0.230 0.000 1.213 136 D CA -0.111 53.842 54.000 -0.079 0.000 0.870 136 D CB 1.621 42.414 40.800 -0.012 0.000 1.076 136 D HN 0.749 nan 8.370 nan 0.000 0.483 137 A N 2.899 125.510 122.820 -0.349 0.000 2.564 137 A HA 0.131 4.455 4.320 0.007 0.000 0.279 137 A C 1.521 178.885 177.584 -0.367 0.000 1.232 137 A CA 0.210 51.767 52.037 -0.801 0.000 0.950 137 A CB -0.093 18.321 19.000 -0.976 0.000 1.138 137 A HN 0.481 nan 8.150 nan 0.000 0.526 138 S N -0.392 115.220 115.700 -0.146 0.000 2.486 138 S HA 0.234 4.709 4.470 0.007 0.000 0.220 138 S C 0.710 175.324 174.600 0.023 0.000 1.011 138 S CA -0.178 57.999 58.200 -0.038 0.000 0.921 138 S CB -0.566 62.620 63.200 -0.022 0.000 0.785 138 S HN 0.395 nan 8.310 nan 0.000 0.517 139 L N 2.152 123.408 121.223 0.054 0.000 2.483 139 L HA 0.126 4.471 4.340 0.007 0.000 0.276 139 L C 1.660 178.578 176.870 0.080 0.000 1.213 139 L CA -0.126 54.768 54.840 0.091 0.000 0.843 139 L CB 0.126 42.278 42.059 0.156 0.000 1.107 139 L HN 0.195 nan 8.230 nan 0.000 0.487 140 T N -0.658 113.911 114.554 0.025 0.000 2.867 140 T HA -0.123 4.231 4.350 0.007 0.000 0.268 140 T C 1.859 176.241 174.700 -0.530 0.000 1.057 140 T CA 1.532 63.605 62.100 -0.046 0.000 1.136 140 T CB -0.035 68.900 68.868 0.112 0.000 0.874 140 T HN 0.829 nan 8.240 nan 0.000 0.466 141 S N 1.362 116.741 115.700 -0.535 0.000 2.402 141 S HA -0.056 4.419 4.470 0.007 0.000 0.229 141 S C 1.714 175.959 174.600 -0.591 0.000 1.021 141 S CA 0.456 58.083 58.200 -0.954 0.000 0.974 141 S CB -0.792 62.369 63.200 -0.065 0.000 0.800 141 S HN 0.506 nan 8.310 nan 0.000 0.484 142 F N 2.638 122.347 119.950 -0.402 0.000 2.051 142 F HA -0.108 4.426 4.527 0.012 0.000 0.296 142 F C 2.667 178.457 175.800 -0.017 0.000 1.122 142 F CA 1.798 59.518 58.000 -0.468 0.000 1.201 142 F CB -0.589 38.288 39.000 -0.206 0.000 0.978 142 F HN 0.119 nan 8.300 nan 0.000 0.472 143 Q N -0.510 119.484 119.800 0.323 0.000 2.181 143 Q HA -0.209 4.136 4.340 0.007 0.000 0.205 143 Q C 1.663 177.945 176.000 0.470 0.000 0.980 143 Q CA 1.892 58.038 55.803 0.570 0.000 0.862 143 Q CB -0.550 28.401 28.738 0.354 0.000 0.905 143 Q HN 0.673 nan 8.270 nan 0.000 0.429 144 F N -2.281 117.795 119.950 0.210 0.000 2.645 144 F HA 0.230 4.762 4.527 0.009 0.000 0.300 144 F C 0.120 175.864 175.800 -0.094 0.000 1.115 144 F CA -1.448 56.581 58.000 0.048 0.000 1.355 144 F CB -1.078 37.945 39.000 0.039 0.000 1.026 144 F HN -0.127 nan 8.300 nan 0.000 0.536 145 Y N 2.439 122.628 120.300 -0.184 0.000 2.811 145 Y HA 0.195 4.749 4.550 0.007 0.000 0.334 145 Y C 1.423 177.096 175.900 -0.378 0.000 1.247 145 Y CA 0.456 58.366 58.100 -0.317 0.000 1.526 145 Y CB 0.947 39.031 38.460 -0.626 0.000 1.284 145 Y HN 0.298 nan 8.280 nan 0.000 0.586 146 S N 2.284 117.352 115.700 -1.054 0.000 2.691 146 S HA 0.290 4.764 4.470 0.007 0.000 0.258 146 S C -0.700 173.372 174.600 -0.880 0.000 1.078 146 S CA 0.071 57.789 58.200 -0.803 0.000 1.000 146 S CB 0.289 63.257 63.200 -0.386 0.000 0.942 146 S HN 0.655 nan 8.310 nan 0.000 0.521 147 K N -0.175 119.570 120.400 -1.092 0.000 2.597 147 K HA 0.708 5.032 4.320 0.007 0.000 0.282 147 K C 0.188 176.637 176.600 -0.252 0.000 0.975 147 K CA -0.258 55.748 56.287 -0.470 0.000 0.867 147 K CB 0.725 33.081 32.500 -0.239 0.000 1.465 147 K HN 0.948 nan 8.250 nan 0.000 0.417 148 G N -0.312 108.494 108.800 0.010 0.000 2.681 148 G HA2 -0.085 3.880 3.960 0.007 0.000 0.220 148 G HA3 -0.085 3.880 3.960 0.007 0.000 0.220 148 G C -1.266 173.795 174.900 0.269 0.000 1.353 148 G CA -0.527 44.643 45.100 0.117 0.000 0.872 148 G HN 0.913 nan 8.290 nan 0.000 0.557 149 V N 0.966 121.028 119.914 0.246 0.000 2.350 149 V HA 0.456 4.580 4.120 0.007 0.000 0.276 149 V C 0.134 176.444 176.094 0.360 0.000 1.028 149 V CA -0.516 61.946 62.300 0.270 0.000 0.860 149 V CB 1.164 33.111 31.823 0.208 0.000 0.990 149 V HN 0.819 nan 8.190 nan 0.000 0.453 150 Y N 6.403 126.859 120.300 0.260 0.000 2.465 150 Y HA 0.399 4.952 4.550 0.005 0.000 0.331 150 Y C -0.791 175.311 175.900 0.336 0.000 1.102 150 Y CA -0.381 57.884 58.100 0.275 0.000 1.358 150 Y CB 0.309 38.876 38.460 0.178 0.000 1.213 150 Y HN 0.614 nan 8.280 nan 0.000 0.525 151 Y N 6.350 126.407 120.300 -0.404 0.000 2.323 151 Y HA 0.342 4.895 4.550 0.007 0.000 0.322 151 Y C -1.998 173.636 175.900 -0.442 0.000 1.133 151 Y CA -1.688 56.183 58.100 -0.381 0.000 1.093 151 Y CB 1.073 39.473 38.460 -0.100 0.000 1.203 151 Y HN 0.684 nan 8.280 nan 0.000 0.427 152 D N 4.731 124.704 120.400 -0.713 0.000 2.686 152 D HA 0.235 4.880 4.640 0.007 0.000 0.249 152 D C 0.043 176.076 176.300 -0.444 0.000 1.260 152 D CA -0.229 53.451 54.000 -0.533 0.000 0.910 152 D CB 1.629 42.252 40.800 -0.294 0.000 1.323 152 D HN 0.836 nan 8.370 nan 0.000 0.561 153 E N 0.644 120.544 120.200 -0.500 0.000 2.409 153 E HA -0.050 4.304 4.350 0.007 0.000 0.198 153 E C 1.269 177.807 176.600 -0.103 0.000 1.024 153 E CA 0.571 56.805 56.400 -0.277 0.000 0.861 153 E CB 0.357 29.916 29.700 -0.235 0.000 0.788 153 E HN 0.275 nan 8.360 nan 0.000 0.521 154 S N -0.063 115.587 115.700 -0.083 0.000 2.561 154 S HA -0.028 4.446 4.470 0.007 0.000 0.225 154 S C 0.837 175.443 174.600 0.010 0.000 0.977 154 S CA -0.222 57.966 58.200 -0.020 0.000 0.926 154 S CB -0.069 63.130 63.200 -0.001 0.000 0.769 154 S HN 0.317 nan 8.310 nan 0.000 0.533 155 c N 3.478 122.085 118.600 0.012 0.000 2.653 155 c HA 0.316 4.890 4.570 0.007 0.000 0.421 155 c C 0.462 174.582 174.090 0.050 0.000 1.334 155 c CA -0.450 55.912 56.329 0.055 0.000 1.885 155 c CB -0.914 41.650 42.510 0.091 0.000 2.645 155 c HN 0.398 nan 8.230 nan 0.000 0.601 156 N N 2.429 121.155 118.700 0.045 0.000 2.476 156 N HA 0.288 5.033 4.740 0.007 0.000 0.257 156 N C 0.531 176.062 175.510 0.034 0.000 0.970 156 N CA -0.084 52.987 53.050 0.035 0.000 0.938 156 N CB 1.497 39.999 38.487 0.026 0.000 1.144 156 N HN 0.655 nan 8.380 nan 0.000 0.500 157 S N 1.394 117.117 115.700 0.039 0.000 2.481 157 S HA -0.049 4.426 4.470 0.007 0.000 0.231 157 S C 0.238 174.853 174.600 0.024 0.000 0.996 157 S CA 0.640 58.861 58.200 0.035 0.000 0.942 157 S CB 0.075 63.300 63.200 0.042 0.000 0.768 157 S HN 0.596 nan 8.310 nan 0.000 0.520 158 D N 1.471 121.885 120.400 0.022 0.000 2.358 158 D HA 0.137 4.781 4.640 0.007 0.000 0.224 158 D C 0.079 176.388 176.300 0.016 0.000 1.123 158 D CA 0.155 54.165 54.000 0.017 0.000 0.833 158 D CB -0.138 40.671 40.800 0.015 0.000 0.946 158 D HN 0.219 nan 8.370 nan 0.000 0.505 159 N N 0.915 119.624 118.700 0.016 0.000 2.752 159 N HA 0.120 4.864 4.740 0.007 0.000 0.260 159 N C -1.286 174.229 175.510 0.008 0.000 1.562 159 N CA -0.268 52.789 53.050 0.012 0.000 0.788 159 N CB 0.208 38.701 38.487 0.011 0.000 1.192 159 N HN -0.100 nan 8.380 nan 0.000 0.503 160 L N 2.127 123.358 121.223 0.014 0.000 2.313 160 L HA 0.334 4.679 4.340 0.007 0.000 0.282 160 L C 0.524 177.402 176.870 0.013 0.000 1.092 160 L CA -0.341 54.506 54.840 0.011 0.000 0.831 160 L CB 0.681 42.755 42.059 0.025 0.000 1.159 160 L HN 0.574 nan 8.230 nan 0.000 0.442 161 N N 0.301 119.003 118.700 0.003 0.000 2.118 161 N HA 0.072 4.816 4.740 0.007 0.000 0.226 161 N C -0.216 175.335 175.510 0.067 0.000 1.305 161 N CA -0.465 52.595 53.050 0.017 0.000 0.890 161 N CB 0.435 38.926 38.487 0.006 0.000 1.118 161 N HN 0.620 nan 8.380 nan 0.000 0.511 162 H N -0.056 118.954 119.070 -0.100 0.000 3.038 162 H HA 0.741 5.300 4.556 0.005 0.000 0.362 162 H C -1.805 173.446 175.328 -0.129 0.000 1.167 162 H CA -0.782 55.193 56.048 -0.122 0.000 1.197 162 H CB 1.666 31.311 29.762 -0.194 0.000 1.840 162 H HN 0.219 nan 8.280 nan 0.000 0.540 163 A N 3.883 126.355 122.820 -0.581 0.000 2.317 163 A HA 0.733 5.058 4.320 0.007 0.000 0.327 163 A C -0.510 176.714 177.584 -0.600 0.000 1.178 163 A CA 0.167 51.956 52.037 -0.414 0.000 0.817 163 A CB 0.316 19.204 19.000 -0.187 0.000 1.189 163 A HN 0.901 nan 8.150 nan 0.000 0.489 164 V N -0.190 119.519 119.914 -0.342 0.000 3.069 164 V HA 0.899 5.023 4.120 0.007 0.000 0.312 164 V C -1.154 174.874 176.094 -0.110 0.000 1.369 164 V CA -0.891 61.255 62.300 -0.258 0.000 1.047 164 V CB 1.496 33.202 31.823 -0.194 0.000 1.098 164 V HN 1.170 nan 8.190 nan 0.000 0.473 165 L N 1.122 122.321 121.223 -0.041 0.000 2.541 165 L HA 0.883 5.227 4.340 0.007 0.000 0.266 165 L C -0.013 176.907 176.870 0.083 0.000 0.966 165 L CA -0.133 54.724 54.840 0.028 0.000 0.871 165 L CB 1.197 43.283 42.059 0.046 0.000 1.232 165 L HN 1.242 nan 8.230 nan 0.000 0.408 166 A N 4.052 126.919 122.820 0.078 0.000 2.444 166 A HA 0.480 4.804 4.320 0.007 0.000 0.273 166 A C 0.759 178.469 177.584 0.210 0.000 1.136 166 A CA 0.261 52.387 52.037 0.148 0.000 0.799 166 A CB 0.165 19.199 19.000 0.057 0.000 1.081 166 A HN 1.339 nan 8.150 nan 0.000 0.509 167 V N 0.784 120.866 119.914 0.279 0.000 3.319 167 V HA 0.664 4.788 4.120 0.007 0.000 0.317 167 V C 0.577 176.896 176.094 0.376 0.000 1.411 167 V CA 0.441 62.923 62.300 0.304 0.000 1.112 167 V CB -0.845 31.153 31.823 0.291 0.000 1.031 167 V HN 1.658 nan 8.190 nan 0.000 0.448 168 G N 0.020 109.042 108.800 0.371 0.000 2.315 168 G HA2 0.523 4.488 3.960 0.007 0.000 0.294 168 G HA3 0.523 4.488 3.960 0.007 0.000 0.294 168 G C -1.579 173.552 174.900 0.385 0.000 1.300 168 G CA -0.075 45.157 45.100 0.219 0.000 0.843 168 G HN 1.043 nan 8.290 nan 0.000 0.527 169 Y N -2.536 117.849 120.300 0.141 0.000 2.725 169 Y HA 0.913 5.467 4.550 0.007 0.000 0.333 169 Y C 0.406 176.179 175.900 -0.212 0.000 1.242 169 Y CA -0.486 57.598 58.100 -0.027 0.000 1.059 169 Y CB 1.140 39.477 38.460 -0.205 0.000 1.306 169 Y HN 2.098 nan 8.280 nan 0.000 0.454 170 G N 0.227 108.826 108.800 -0.333 0.000 2.452 170 G HA2 0.397 4.361 3.960 0.007 0.000 0.224 170 G HA3 0.397 4.361 3.960 0.007 0.000 0.224 170 G C -2.375 172.081 174.900 -0.740 0.000 1.208 170 G CA -0.323 44.497 45.100 -0.467 0.000 0.946 170 G HN 1.089 nan 8.290 nan 0.000 0.481 171 I N 0.514 120.789 120.570 -0.492 0.000 2.649 171 I HA 0.509 4.684 4.170 0.007 0.000 0.289 171 I C -1.266 174.856 176.117 0.008 0.000 1.222 171 I CA -0.496 60.663 61.300 -0.235 0.000 1.046 171 I CB 2.162 40.076 38.000 -0.143 0.000 1.272 171 I HN 0.595 nan 8.210 nan 0.000 0.425 172 Q N 6.617 126.505 119.800 0.146 0.000 2.333 172 Q HA 0.317 4.662 4.340 0.007 0.000 0.268 172 Q C -0.541 175.507 176.000 0.079 0.000 1.007 172 Q CA -0.725 55.164 55.803 0.144 0.000 0.810 172 Q CB 1.190 30.039 28.738 0.185 0.000 1.264 172 Q HN 0.418 nan 8.270 nan 0.000 0.452 173 K N 2.552 122.980 120.400 0.046 0.000 3.356 173 K HA -0.269 4.055 4.320 0.007 0.000 0.270 173 K C 0.560 177.176 176.600 0.027 0.000 0.901 173 K CA 1.213 57.519 56.287 0.031 0.000 0.688 173 K CB -1.827 30.693 32.500 0.033 0.000 1.460 173 K HN 1.129 nan 8.250 nan 0.000 0.458 174 G N -0.898 107.910 108.800 0.013 0.000 2.253 174 G HA2 -0.350 3.615 3.960 0.007 0.000 0.251 174 G HA3 -0.350 3.615 3.960 0.007 0.000 0.251 174 G C 0.029 174.926 174.900 -0.006 0.000 0.998 174 G CA 0.279 45.379 45.100 -0.001 0.000 0.621 174 G HN 0.500 nan 8.290 nan 0.000 0.524 175 N N 1.165 119.876 118.700 0.019 0.000 2.422 175 N HA 0.494 5.238 4.740 0.007 0.000 0.266 175 N C -0.130 175.377 175.510 -0.004 0.000 1.007 175 N CA -0.415 52.646 53.050 0.018 0.000 0.941 175 N CB 1.078 39.605 38.487 0.067 0.000 1.115 175 N HN 0.249 nan 8.380 nan 0.000 0.492 176 K N 2.830 123.178 120.400 -0.087 0.000 2.368 176 K HA 0.119 4.443 4.320 0.007 0.000 0.282 176 K C -0.171 176.328 176.600 -0.167 0.000 1.035 176 K CA -0.137 56.031 56.287 -0.199 0.000 0.973 176 K CB 0.305 32.668 32.500 -0.228 0.000 0.957 176 K HN 0.725 nan 8.250 nan 0.000 0.474 177 H N 0.114 119.065 119.070 -0.198 0.000 2.977 177 H HA 0.335 4.895 4.556 0.006 0.000 0.350 177 H C -1.347 173.809 175.328 -0.288 0.000 1.238 177 H CA -1.180 54.769 56.048 -0.165 0.000 1.124 177 H CB 0.804 30.572 29.762 0.010 0.000 1.866 177 H HN 0.492 nan 8.280 nan 0.000 0.550 178 W N 1.107 122.630 121.300 0.371 0.000 2.551 178 W HA 0.527 5.192 4.660 0.007 0.000 0.330 178 W C -0.105 176.612 176.519 0.330 0.000 1.063 178 W CA -0.933 56.615 57.345 0.338 0.000 1.222 178 W CB 1.358 30.951 29.460 0.222 0.000 1.349 178 W HN 0.305 nan 8.180 nan 0.000 0.536 179 I N 5.328 126.223 120.570 0.541 0.000 2.312 179 I HA 0.214 4.388 4.170 0.007 0.000 0.291 179 I C -0.279 176.040 176.117 0.337 0.000 1.031 179 I CA -0.521 60.967 61.300 0.314 0.000 1.293 179 I CB 0.102 38.224 38.000 0.204 0.000 1.403 179 I HN 0.126 nan 8.210 nan 0.000 0.484 180 I N 6.463 127.216 120.570 0.306 0.000 2.465 180 I HA 0.339 4.514 4.170 0.007 0.000 0.291 180 I C -0.108 176.188 176.117 0.298 0.000 1.014 180 I CA -0.745 60.714 61.300 0.265 0.000 1.093 180 I CB 1.889 40.010 38.000 0.202 0.000 1.267 180 I HN 0.574 nan 8.210 nan 0.000 0.431 181 K N 4.934 125.439 120.400 0.176 0.000 2.265 181 K HA 0.355 4.679 4.320 0.007 0.000 0.267 181 K C -0.546 175.937 176.600 -0.196 0.000 0.994 181 K CA -0.438 55.802 56.287 -0.078 0.000 0.860 181 K CB 1.197 33.706 32.500 0.014 0.000 1.099 181 K HN 0.517 nan 8.250 nan 0.000 0.448 182 N N 0.622 119.138 118.700 -0.307 0.000 2.502 182 N HA 0.222 4.967 4.740 0.007 0.000 0.280 182 N C -0.620 174.621 175.510 -0.448 0.000 1.223 182 N CA -0.517 52.260 53.050 -0.456 0.000 0.966 182 N CB 1.599 39.636 38.487 -0.751 0.000 1.203 182 N HN 0.558 nan 8.380 nan 0.000 0.565 183 S N -0.290 115.067 115.700 -0.573 0.000 2.525 183 S HA 0.289 4.763 4.470 0.007 0.000 0.242 183 S C -0.495 173.970 174.600 -0.225 0.000 1.164 183 S CA -0.647 57.264 58.200 -0.482 0.000 1.154 183 S CB -0.497 62.353 63.200 -0.583 0.000 0.875 183 S HN 0.536 nan 8.310 nan 0.000 0.482 184 W N 1.789 122.905 121.300 -0.306 0.000 2.599 184 W HA 0.606 5.268 4.660 0.003 0.000 0.396 184 W C 0.909 177.385 176.519 -0.072 0.000 0.944 184 W CA -0.566 56.638 57.345 -0.235 0.000 2.042 184 W CB -0.139 29.078 29.460 -0.404 0.000 1.184 184 W HN 0.718 nan 8.180 nan 0.000 0.604 185 G N 1.385 110.243 108.800 0.097 0.000 2.692 185 G HA2 -0.233 3.732 3.960 0.007 0.000 0.686 185 G HA3 -0.233 3.732 3.960 0.007 0.000 0.686 185 G C 0.674 175.650 174.900 0.128 0.000 1.243 185 G CA -0.291 44.861 45.100 0.087 0.000 0.782 185 G HN 0.296 nan 8.290 nan 0.000 0.625 186 E N 0.275 120.527 120.200 0.086 0.000 2.515 186 E HA -0.133 4.221 4.350 0.007 0.000 0.201 186 E C 1.777 178.446 176.600 0.115 0.000 1.071 186 E CA 0.961 57.420 56.400 0.099 0.000 0.880 186 E CB -0.124 29.625 29.700 0.082 0.000 0.828 186 E HN 0.582 nan 8.360 nan 0.000 0.540 187 N N 0.715 119.492 118.700 0.130 0.000 2.416 187 N HA -0.143 4.602 4.740 0.007 0.000 0.177 187 N C 0.199 175.798 175.510 0.149 0.000 1.036 187 N CA 0.116 53.235 53.050 0.114 0.000 0.901 187 N CB -0.459 38.085 38.487 0.096 0.000 0.976 187 N HN 0.281 nan 8.380 nan 0.000 0.444 188 W N 2.345 123.692 121.300 0.078 0.000 2.202 188 W HA 0.461 5.125 4.660 0.007 0.000 0.332 188 W C 1.166 177.750 176.519 0.108 0.000 1.263 188 W CA 1.712 59.128 57.345 0.118 0.000 1.223 188 W CB 0.516 30.109 29.460 0.221 0.000 1.128 188 W HN 0.470 nan 8.180 nan 0.000 0.573 189 G N 3.452 111.550 108.800 -1.171 0.000 2.596 189 G HA2 -0.390 3.574 3.960 0.007 0.000 0.295 189 G HA3 -0.390 3.574 3.960 0.007 0.000 0.295 189 G C -0.207 174.519 174.900 -0.289 0.000 1.240 189 G CA 0.542 45.065 45.100 -0.961 0.000 0.985 189 G HN 0.916 nan 8.290 nan 0.000 0.555 190 N N 1.630 120.311 118.700 -0.032 0.000 2.817 190 N HA 0.367 5.111 4.740 0.007 0.000 0.234 190 N C 0.354 175.951 175.510 0.145 0.000 1.066 190 N CA 0.262 53.340 53.050 0.047 0.000 0.926 190 N CB -0.327 38.223 38.487 0.104 0.000 1.176 190 N HN 0.718 nan 8.380 nan 0.000 0.506 191 K N 1.712 122.180 120.400 0.112 0.000 3.160 191 K HA -0.205 4.119 4.320 0.007 0.000 0.280 191 K C 0.646 177.375 176.600 0.215 0.000 1.154 191 K CA 0.754 57.143 56.287 0.169 0.000 0.822 191 K CB -1.663 30.952 32.500 0.191 0.000 1.239 191 K HN 0.800 nan 8.250 nan 0.000 0.489 192 G N -1.482 107.424 108.800 0.178 0.000 2.195 192 G HA2 -0.314 3.650 3.960 0.007 0.000 0.224 192 G HA3 -0.314 3.650 3.960 0.007 0.000 0.224 192 G C -0.162 174.751 174.900 0.022 0.000 0.990 192 G CA 0.272 45.447 45.100 0.125 0.000 0.639 192 G HN 0.265 nan 8.290 nan 0.000 0.514 193 Y N -0.420 119.998 120.300 0.196 0.000 2.567 193 Y HA 0.802 5.357 4.550 0.007 0.000 0.333 193 Y C 0.419 176.344 175.900 0.040 0.000 1.106 193 Y CA -0.867 57.320 58.100 0.145 0.000 1.157 193 Y CB 1.817 40.328 38.460 0.084 0.000 1.277 193 Y HN 0.257 nan 8.280 nan 0.000 0.490 194 I N 2.290 122.924 120.570 0.106 0.000 2.619 194 I HA 0.412 4.586 4.170 0.007 0.000 0.292 194 I C -1.769 174.229 176.117 -0.199 0.000 1.100 194 I CA -0.795 60.255 61.300 -0.416 0.000 1.043 194 I CB 1.298 38.919 38.000 -0.631 0.000 1.239 194 I HN 0.465 nan 8.210 nan 0.000 0.420 195 L N 7.778 128.849 121.223 -0.254 0.000 2.260 195 L HA 0.452 4.796 4.340 0.007 0.000 0.289 195 L C -0.228 176.680 176.870 0.062 0.000 1.057 195 L CA -0.172 54.612 54.840 -0.094 0.000 0.811 195 L CB 0.931 42.836 42.059 -0.257 0.000 1.184 195 L HN 0.548 nan 8.230 nan 0.000 0.429 196 M N 2.341 122.084 119.600 0.240 0.000 2.478 196 M HA 0.498 4.982 4.480 0.007 0.000 0.327 196 M C 0.291 176.816 176.300 0.376 0.000 1.187 196 M CA -0.624 54.900 55.300 0.374 0.000 1.022 196 M CB 1.981 34.845 32.600 0.440 0.000 1.629 196 M HN 0.648 nan 8.290 nan 0.000 0.461 197 A N 2.487 125.491 122.820 0.306 0.000 2.524 197 A HA 0.252 4.576 4.320 0.007 0.000 0.250 197 A C -0.097 177.579 177.584 0.152 0.000 1.078 197 A CA 0.160 52.280 52.037 0.139 0.000 0.761 197 A CB -0.055 18.922 19.000 -0.037 0.000 1.012 197 A HN 0.878 nan 8.150 nan 0.000 0.500 198 R N 2.619 123.082 120.500 -0.061 0.000 2.445 198 R HA 0.410 4.755 4.340 0.007 0.000 0.308 198 R C 0.027 176.232 176.300 -0.160 0.000 0.961 198 R CA -0.181 55.788 56.100 -0.219 0.000 0.862 198 R CB 0.201 29.994 30.300 -0.845 0.000 1.144 198 R HN 0.956 nan 8.270 nan 0.000 0.447 199 N N 2.588 121.264 118.700 -0.040 0.000 2.815 199 N HA -0.143 4.601 4.740 0.007 0.000 0.249 199 N C -0.956 174.504 175.510 -0.083 0.000 1.114 199 N CA 0.430 53.448 53.050 -0.053 0.000 0.717 199 N CB -0.193 38.230 38.487 -0.106 0.000 1.074 199 N HN 0.583 nan 8.380 nan 0.000 0.555 200 K N 0.973 121.315 120.400 -0.098 0.000 3.174 200 K HA 0.189 4.513 4.320 0.007 0.000 0.207 200 K C 0.226 176.793 176.600 -0.055 0.000 1.190 200 K CA -0.350 55.814 56.287 -0.204 0.000 1.054 200 K CB 0.047 32.200 32.500 -0.577 0.000 1.154 200 K HN 0.217 nan 8.250 nan 0.000 0.495 201 N N 2.356 121.063 118.700 0.011 0.000 2.738 201 N HA -0.220 4.524 4.740 0.007 0.000 0.249 201 N C -0.628 174.933 175.510 0.085 0.000 1.047 201 N CA 0.654 53.737 53.050 0.055 0.000 0.707 201 N CB -0.875 37.650 38.487 0.063 0.000 0.937 201 N HN 0.574 nan 8.380 nan 0.000 0.545 202 N N -1.650 117.113 118.700 0.104 0.000 2.708 202 N HA -0.201 4.543 4.740 0.007 0.000 0.255 202 N C -0.291 175.294 175.510 0.124 0.000 1.046 202 N CA 1.041 54.160 53.050 0.115 0.000 0.715 202 N CB -1.005 37.529 38.487 0.078 0.000 0.895 202 N HN 0.572 nan 8.380 nan 0.000 0.545 203 A N 0.654 123.573 122.820 0.164 0.000 2.454 203 A HA 0.450 4.774 4.320 0.007 0.000 0.260 203 A C 1.742 179.437 177.584 0.184 0.000 1.106 203 A CA 0.452 52.610 52.037 0.202 0.000 0.780 203 A CB -0.030 19.125 19.000 0.258 0.000 1.044 203 A HN 1.306 nan 8.150 nan 0.000 0.498 204 c N 0.692 119.383 118.600 0.152 0.000 4.473 204 c HA -0.167 4.407 4.570 0.007 0.000 0.272 204 c C 1.687 175.819 174.090 0.071 0.000 1.434 204 c CA 0.786 57.188 56.329 0.122 0.000 1.761 204 c CB -2.024 40.595 42.510 0.181 0.000 1.564 204 c HN 2.843 nan 8.230 nan 0.000 0.725 205 G N -0.657 108.182 108.800 0.064 0.000 2.132 205 G HA2 -0.302 3.662 3.960 0.007 0.000 0.228 205 G HA3 -0.302 3.662 3.960 0.007 0.000 0.228 205 G C 0.431 175.333 174.900 0.003 0.000 1.000 205 G CA 0.445 45.564 45.100 0.032 0.000 0.693 205 G HN 0.998 nan 8.290 nan 0.000 0.515 206 I N 0.078 120.648 120.570 -0.001 0.000 2.454 206 I HA 0.163 4.337 4.170 0.007 0.000 0.254 206 I C 2.295 178.320 176.117 -0.152 0.000 1.156 206 I CA 2.175 63.420 61.300 -0.091 0.000 1.433 206 I CB 0.074 37.985 38.000 -0.149 0.000 1.082 206 I HN 0.449 nan 8.210 nan 0.000 0.432 207 A N -0.440 122.326 122.820 -0.091 0.000 2.545 207 A HA 0.206 4.530 4.320 0.007 0.000 0.277 207 A C 1.207 178.771 177.584 -0.033 0.000 1.301 207 A CA -0.169 51.819 52.037 -0.082 0.000 0.935 207 A CB -0.420 18.553 19.000 -0.046 0.000 1.093 207 A HN 0.364 nan 8.150 nan 0.000 0.519 208 N N -0.734 117.951 118.700 -0.025 0.000 2.405 208 N HA 0.134 4.878 4.740 0.007 0.000 0.175 208 N C 0.022 175.524 175.510 -0.013 0.000 1.051 208 N CA 0.641 53.685 53.050 -0.010 0.000 0.899 208 N CB 0.456 38.943 38.487 -0.001 0.000 1.000 208 N HN 0.357 nan 8.380 nan 0.000 0.451 209 L N 0.056 121.269 121.223 -0.016 0.000 2.745 209 L HA 0.527 4.871 4.340 0.007 0.000 0.296 209 L C -1.059 175.808 176.870 -0.005 0.000 1.362 209 L CA -0.353 54.480 54.840 -0.011 0.000 0.724 209 L CB 0.226 42.285 42.059 -0.001 0.000 1.069 209 L HN -0.121 nan 8.230 nan 0.000 0.535 210 A N 0.579 123.397 122.820 -0.005 0.000 2.301 210 A HA 0.912 5.236 4.320 0.007 0.000 0.312 210 A C -0.030 177.583 177.584 0.048 0.000 1.182 210 A CA 0.323 52.368 52.037 0.013 0.000 0.826 210 A CB 0.827 19.815 19.000 -0.019 0.000 1.134 210 A HN 0.609 nan 8.150 nan 0.000 0.501 211 S N 0.406 116.166 115.700 0.101 0.000 2.588 211 S HA 0.867 5.341 4.470 0.007 0.000 0.269 211 S C -0.825 173.879 174.600 0.172 0.000 1.157 211 S CA -0.708 57.537 58.200 0.075 0.000 0.824 211 S CB 1.060 64.328 63.200 0.115 0.000 1.126 211 S HN 1.599 nan 8.310 nan 0.000 0.464 212 F N -1.608 118.370 119.950 0.046 0.000 2.613 212 F HA 0.911 5.443 4.527 0.007 0.000 0.310 212 F C -3.184 172.339 175.800 -0.461 0.000 1.085 212 F CA -2.540 55.352 58.000 -0.181 0.000 0.945 212 F CB 1.060 39.998 39.000 -0.103 0.000 1.298 212 F HN 0.438 nan 8.300 nan 0.000 0.455 213 P HA 0.242 nan 4.420 nan 0.000 0.278 213 P C -1.427 175.843 177.300 -0.049 0.000 1.238 213 P CA -0.442 62.315 63.100 -0.571 0.000 0.794 213 P CB 1.507 32.776 31.700 -0.718 0.000 0.955 214 K N 2.512 122.899 120.400 -0.022 0.000 2.234 214 K HA 0.513 4.838 4.320 0.007 0.000 0.282 214 K C 0.249 176.859 176.600 0.017 0.000 1.039 214 K CA -0.285 56.032 56.287 0.049 0.000 0.928 214 K CB 0.932 33.447 32.500 0.026 0.000 1.039 214 K HN 0.505 nan 8.250 nan 0.000 0.470 215 M N 0.000 119.615 119.600 0.025 0.000 2.572 215 M HA 0.000 4.484 4.480 0.007 0.000 0.227 215 M CA 0.000 55.307 55.300 0.012 0.000 0.988 215 M CB 0.000 32.603 32.600 0.005 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411