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 3h89_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.091 0.000 1.274 1 A CA 0.000 52.088 52.037 0.086 0.000 0.836 1 A CB 0.000 19.075 19.000 0.125 0.000 0.831 2 P HA 0.277 nan 4.420 nan 0.000 0.270 2 P C 0.600 177.976 177.300 0.126 0.000 1.221 2 P CA -0.420 62.713 63.100 0.054 0.000 0.788 2 P CB 0.443 32.121 31.700 -0.036 0.000 0.904 3 R N -0.474 120.070 120.500 0.074 0.000 2.127 3 R HA 0.141 4.481 4.340 -0.000 0.000 0.217 3 R C 0.186 176.612 176.300 0.210 0.000 1.074 3 R CA 0.834 57.001 56.100 0.112 0.000 0.991 3 R CB -0.156 30.178 30.300 0.057 0.000 0.895 3 R HN 0.414 nan 8.270 nan 0.000 0.450 4 S N -0.280 115.412 115.700 -0.014 0.000 2.546 4 S HA 0.590 5.060 4.470 -0.000 0.000 0.274 4 S C -0.991 173.267 174.600 -0.570 0.000 1.121 4 S CA -0.669 57.362 58.200 -0.282 0.000 0.887 4 S CB 3.125 66.241 63.200 -0.140 0.000 1.094 4 S HN -0.135 nan 8.310 nan 0.000 0.474 5 V N 1.841 121.256 119.914 -0.831 0.000 2.932 5 V HA 0.631 4.751 4.120 -0.000 0.000 0.307 5 V C -1.611 174.107 176.094 -0.628 0.000 1.147 5 V CA -0.641 61.172 62.300 -0.812 0.000 0.951 5 V CB 2.285 33.513 31.823 -0.991 0.000 1.031 5 V HN 0.927 nan 8.190 nan 0.000 0.426 6 D N 2.054 122.070 120.400 -0.639 0.000 2.318 6 D HA 0.228 4.868 4.640 -0.000 0.000 0.233 6 D C -0.030 176.033 176.300 -0.394 0.000 1.348 6 D CA -0.402 53.366 54.000 -0.388 0.000 0.983 6 D CB 0.929 41.596 40.800 -0.221 0.000 1.416 6 D HN 0.522 nan 8.370 nan 0.000 0.558 7 W N 2.300 123.543 121.300 -0.095 0.000 2.538 7 W HA 0.019 4.679 4.660 -0.000 0.000 0.254 7 W C 2.132 178.645 176.519 -0.011 0.000 1.249 7 W CA -0.069 57.188 57.345 -0.146 0.000 1.253 7 W CB 0.207 29.521 29.460 -0.243 0.000 1.130 7 W HN 0.237 nan 8.180 nan 0.000 0.618 8 R N 0.423 121.014 120.500 0.152 0.000 2.148 8 R HA -0.119 4.221 4.340 -0.000 0.000 0.227 8 R C 1.674 178.016 176.300 0.070 0.000 1.103 8 R CA 1.294 57.459 56.100 0.108 0.000 0.983 8 R CB -0.327 29.992 30.300 0.032 0.000 0.874 8 R HN 0.335 nan 8.270 nan 0.000 0.451 9 E N 0.404 120.622 120.200 0.030 0.000 2.153 9 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 9 E C 1.124 177.784 176.600 0.100 0.000 0.988 9 E CA 0.861 57.273 56.400 0.020 0.000 0.811 9 E CB 0.246 29.916 29.700 -0.049 0.000 0.746 9 E HN 0.062 nan 8.360 nan 0.000 0.466 10 K N -0.719 119.808 120.400 0.212 0.000 2.372 10 K HA 0.144 4.464 4.320 -0.000 0.000 0.200 10 K C 0.697 177.533 176.600 0.393 0.000 1.022 10 K CA 0.545 57.059 56.287 0.380 0.000 1.125 10 K CB 1.094 33.951 32.500 0.595 0.000 0.855 10 K HN 0.212 nan 8.250 nan 0.000 0.524 11 G N 1.422 110.305 108.800 0.140 0.000 2.171 11 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.238 11 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.238 11 G C 0.301 174.682 174.900 -0.864 0.000 1.039 11 G CA 0.003 44.936 45.100 -0.279 0.000 0.759 11 G HN 0.277 nan 8.290 nan 0.000 0.501 12 Y N -0.760 119.288 120.300 -0.421 0.000 2.510 12 Y HA 0.374 4.924 4.550 -0.000 0.000 0.273 12 Y C 1.628 177.434 175.900 -0.157 0.000 1.119 12 Y CA 0.421 58.335 58.100 -0.311 0.000 1.286 12 Y CB 0.685 39.170 38.460 0.043 0.000 1.061 12 Y HN 0.236 nan 8.280 nan 0.000 0.542 13 V N 0.709 120.664 119.914 0.069 0.000 2.581 13 V HA 0.364 4.484 4.120 -0.000 0.000 0.303 13 V C 0.286 176.410 176.094 0.049 0.000 1.041 13 V CA -1.039 61.321 62.300 0.100 0.000 0.907 13 V CB 1.462 33.408 31.823 0.205 0.000 0.994 13 V HN 0.190 nan 8.190 nan 0.000 0.442 14 T N 2.601 117.191 114.554 0.060 0.000 2.881 14 T HA 0.595 4.945 4.350 -0.000 0.000 0.278 14 T C -2.560 172.196 174.700 0.093 0.000 0.982 14 T CA -1.968 60.163 62.100 0.052 0.000 0.989 14 T CB 1.302 70.195 68.868 0.042 0.000 1.058 14 T HN 0.456 nan 8.240 nan 0.000 0.529 15 P HA 0.192 nan 4.420 nan 0.000 0.270 15 P C -0.387 176.977 177.300 0.108 0.000 1.227 15 P CA -0.576 62.590 63.100 0.111 0.000 0.788 15 P CB 0.196 31.948 31.700 0.086 0.000 0.926 16 V N 2.143 122.130 119.914 0.123 0.000 2.763 16 V HA -0.010 4.110 4.120 -0.000 0.000 0.306 16 V C 0.849 176.975 176.094 0.052 0.000 1.059 16 V CA 0.745 63.084 62.300 0.066 0.000 1.138 16 V CB -0.284 31.590 31.823 0.084 0.000 0.940 16 V HN 0.488 nan 8.190 nan 0.000 0.489 17 K N 3.083 123.493 120.400 0.017 0.000 2.303 17 K HA 0.505 4.825 4.320 -0.000 0.000 0.233 17 K C -0.543 175.977 176.600 -0.134 0.000 1.046 17 K CA -1.039 55.252 56.287 0.007 0.000 0.895 17 K CB 1.088 33.677 32.500 0.148 0.000 1.220 17 K HN 0.522 nan 8.250 nan 0.000 0.470 18 N N 1.755 120.336 118.700 -0.198 0.000 2.519 18 N HA 0.017 4.757 4.740 -0.000 0.000 0.286 18 N C 0.047 175.301 175.510 -0.427 0.000 1.079 18 N CA -0.176 52.724 53.050 -0.250 0.000 0.878 18 N CB 1.589 40.041 38.487 -0.058 0.000 1.375 18 N HN 0.672 nan 8.380 nan 0.000 0.514 19 Q N 2.381 121.754 119.800 -0.713 0.000 2.369 19 Q HA 0.164 4.504 4.340 -0.000 0.000 0.206 19 Q C 0.915 176.945 176.000 0.050 0.000 0.963 19 Q CA 0.685 56.138 55.803 -0.584 0.000 0.894 19 Q CB -0.012 28.335 28.738 -0.651 0.000 0.965 19 Q HN 0.667 nan 8.270 nan 0.000 0.475 20 G N 1.606 110.376 108.800 -0.050 0.000 2.645 20 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.246 20 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.246 20 G C -0.678 174.184 174.900 -0.064 0.000 1.322 20 G CA 0.022 45.105 45.100 -0.028 0.000 0.898 20 G HN 0.480 nan 8.290 nan 0.000 0.573 21 Q N -0.260 119.508 119.800 -0.053 0.000 3.159 21 Q HA 0.413 4.753 4.340 -0.000 0.000 0.280 21 Q C 0.118 176.109 176.000 -0.014 0.000 1.403 21 Q CA 0.427 56.194 55.803 -0.060 0.000 0.957 21 Q CB -0.032 28.671 28.738 -0.059 0.000 1.729 21 Q HN 0.864 nan 8.270 nan 0.000 0.551 22 c N -0.871 117.742 118.600 0.020 0.000 2.871 22 c HA 0.505 5.075 4.570 -0.000 0.000 0.378 22 c C 0.895 175.051 174.090 0.110 0.000 1.052 22 c CA -0.567 55.806 56.329 0.073 0.000 1.250 22 c CB 0.931 43.505 42.510 0.107 0.000 1.689 22 c HN 0.762 nan 8.230 nan 0.000 0.506 23 G N 4.009 112.887 108.800 0.130 0.000 3.180 23 G HA2 0.295 4.255 3.960 -0.000 0.000 0.252 23 G HA3 0.295 4.255 3.960 -0.000 0.000 0.252 23 G C 0.847 175.910 174.900 0.273 0.000 0.871 23 G CA 0.539 45.751 45.100 0.185 0.000 1.979 23 G HN 1.445 nan 8.290 nan 0.000 0.624 24 S N -1.260 114.527 115.700 0.146 0.000 2.575 24 S HA -0.037 4.433 4.470 -0.000 0.000 0.237 24 S C 2.107 176.542 174.600 -0.275 0.000 0.975 24 S CA 0.202 58.298 58.200 -0.173 0.000 0.960 24 S CB -0.851 62.337 63.200 -0.020 0.000 0.822 24 S HN 0.720 nan 8.310 nan 0.000 0.472 25 C N 0.861 120.166 119.300 0.009 0.000 2.403 25 C HA -0.062 4.398 4.460 -0.000 0.000 0.282 25 C C 2.621 177.571 174.990 -0.066 0.000 1.297 25 C CA 0.445 59.482 59.018 0.032 0.000 1.785 25 C CB -2.096 25.731 27.740 0.144 0.000 1.963 25 C HN 0.894 nan 8.230 nan 0.000 0.507 26 W N 2.076 123.365 121.300 -0.019 0.000 2.402 26 W HA 0.131 4.791 4.660 -0.000 0.000 0.286 26 W C 2.147 178.583 176.519 -0.139 0.000 1.221 26 W CA 1.047 58.319 57.345 -0.123 0.000 1.257 26 W CB -1.362 28.004 29.460 -0.157 0.000 1.120 26 W HN 0.462 nan 8.180 nan 0.000 0.551 27 A N 0.745 122.982 122.820 -0.971 0.000 1.929 27 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 27 A C 1.796 179.036 177.584 -0.573 0.000 1.176 27 A CA 1.066 52.550 52.037 -0.922 0.000 0.628 27 A CB -1.272 16.932 19.000 -1.326 0.000 0.816 27 A HN 0.180 nan 8.150 nan 0.000 0.444 28 F N -0.185 119.507 119.950 -0.429 0.000 2.325 28 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 28 F C 2.851 178.528 175.800 -0.206 0.000 1.090 28 F CA 1.280 59.100 58.000 -0.300 0.000 1.392 28 F CB -0.237 38.585 39.000 -0.297 0.000 1.053 28 F HN 0.264 nan 8.300 nan 0.000 0.521 29 S N -0.083 115.590 115.700 -0.045 0.000 2.371 29 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 29 S C 2.337 176.933 174.600 -0.006 0.000 1.029 29 S CA 1.043 59.215 58.200 -0.048 0.000 0.978 29 S CB -0.471 62.674 63.200 -0.092 0.000 0.833 29 S HN 0.260 nan 8.310 nan 0.000 0.466 30 A N 1.097 123.871 122.820 -0.077 0.000 1.877 30 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 30 A C 2.467 180.126 177.584 0.125 0.000 1.186 30 A CA 2.406 54.422 52.037 -0.035 0.000 0.620 30 A CB -1.719 17.104 19.000 -0.295 0.000 0.822 30 A HN 0.768 nan 8.150 nan 0.000 0.443 31 T N -2.402 112.135 114.554 -0.029 0.000 2.746 31 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 31 T C 1.933 176.656 174.700 0.039 0.000 1.039 31 T CA 1.657 63.744 62.100 -0.022 0.000 1.142 31 T CB -1.074 67.694 68.868 -0.167 0.000 0.866 31 T HN 0.445 nan 8.240 nan 0.000 0.444 32 G N 1.428 110.251 108.800 0.038 0.000 2.440 32 G HA2 0.010 3.970 3.960 -0.000 0.000 0.218 32 G HA3 0.010 3.970 3.960 -0.000 0.000 0.218 32 G C 1.924 176.890 174.900 0.110 0.000 1.154 32 G CA 0.967 46.108 45.100 0.068 0.000 0.767 32 G HN 0.766 nan 8.290 nan 0.000 0.552 33 A N 0.391 123.306 122.820 0.158 0.000 1.898 33 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 33 A C 2.451 180.114 177.584 0.133 0.000 1.181 33 A CA 1.169 53.313 52.037 0.178 0.000 0.620 33 A CB -0.378 18.805 19.000 0.305 0.000 0.819 33 A HN 0.349 nan 8.150 nan 0.000 0.442 34 L N -0.614 120.709 121.223 0.166 0.000 2.017 34 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 34 L C 2.591 179.511 176.870 0.083 0.000 1.073 34 L CA 1.714 56.622 54.840 0.115 0.000 0.745 34 L CB -0.654 41.498 42.059 0.154 0.000 0.894 34 L HN 0.483 nan 8.230 nan 0.000 0.432 35 E N -0.134 120.115 120.200 0.082 0.000 2.160 35 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 35 E C 2.150 178.798 176.600 0.080 0.000 0.991 35 E CA 1.055 57.497 56.400 0.070 0.000 0.810 35 E CB -0.277 29.455 29.700 0.053 0.000 0.742 35 E HN 0.583 nan 8.360 nan 0.000 0.466 36 G N 0.616 109.474 108.800 0.096 0.000 2.408 36 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 36 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 36 G C 1.557 176.512 174.900 0.092 0.000 1.156 36 G CA 0.143 45.327 45.100 0.139 0.000 0.793 36 G HN 0.041 nan 8.290 nan 0.000 0.535 37 Q N -0.227 119.604 119.800 0.052 0.000 2.187 37 Q HA 0.143 4.483 4.340 -0.000 0.000 0.199 37 Q C 2.623 178.616 176.000 -0.013 0.000 0.957 37 Q CA 0.483 56.292 55.803 0.009 0.000 0.857 37 Q CB -0.256 28.486 28.738 0.006 0.000 0.929 37 Q HN 0.341 nan 8.270 nan 0.000 0.453 38 M N -0.589 119.020 119.600 0.014 0.000 2.175 38 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 38 M C 1.980 178.262 176.300 -0.029 0.000 1.063 38 M CA 0.894 56.196 55.300 0.004 0.000 1.119 38 M CB -1.015 31.608 32.600 0.038 0.000 1.377 38 M HN 0.118 nan 8.290 nan 0.000 0.415 39 F N 1.335 121.178 119.950 -0.178 0.000 2.102 39 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 39 F C 2.651 178.233 175.800 -0.362 0.000 1.105 39 F CA 1.864 59.695 58.000 -0.282 0.000 1.239 39 F CB -0.456 38.299 39.000 -0.409 0.000 0.991 39 F HN 0.103 nan 8.300 nan 0.000 0.474 40 R N 0.691 120.921 120.500 -0.451 0.000 2.105 40 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 40 R C 2.404 178.526 176.300 -0.296 0.000 1.135 40 R CA 2.013 57.872 56.100 -0.401 0.000 0.967 40 R CB -0.405 29.835 30.300 -0.100 0.000 0.861 40 R HN 0.387 nan 8.270 nan 0.000 0.442 41 K N -0.447 119.825 120.400 -0.213 0.000 2.044 41 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 41 K C 1.748 178.247 176.600 -0.169 0.000 1.049 41 K CA 1.725 57.922 56.287 -0.148 0.000 0.945 41 K CB 0.078 32.527 32.500 -0.086 0.000 0.724 41 K HN 0.344 nan 8.250 nan 0.000 0.440 42 T N -3.954 110.483 114.554 -0.194 0.000 3.014 42 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 42 T C 1.273 175.829 174.700 -0.240 0.000 1.060 42 T CA 0.591 62.594 62.100 -0.163 0.000 1.040 42 T CB 0.517 69.332 68.868 -0.087 0.000 0.971 42 T HN 0.397 nan 8.240 nan 0.000 0.497 43 G N 1.825 110.334 108.800 -0.485 0.000 2.162 43 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 43 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 43 G C 0.048 174.784 174.900 -0.273 0.000 0.976 43 G CA -0.029 44.677 45.100 -0.656 0.000 0.655 43 G HN 0.689 nan 8.290 nan 0.000 0.533 44 R N -0.654 119.811 120.500 -0.059 0.000 2.437 44 R HA 0.557 4.897 4.340 -0.000 0.000 0.310 44 R C -0.904 175.573 176.300 0.295 0.000 0.955 44 R CA -0.962 55.231 56.100 0.156 0.000 0.851 44 R CB 1.869 32.208 30.300 0.065 0.000 1.161 44 R HN 0.160 nan 8.270 nan 0.000 0.446 45 L N 4.969 126.369 121.223 0.295 0.000 2.259 45 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 45 L C -1.204 175.714 176.870 0.080 0.000 1.051 45 L CA -0.292 54.633 54.840 0.143 0.000 0.824 45 L CB 0.626 42.653 42.059 -0.053 0.000 1.206 45 L HN 0.450 nan 8.230 nan 0.000 0.429 46 I N 3.583 124.199 120.570 0.076 0.000 2.436 46 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 46 I C 0.291 176.438 176.117 0.050 0.000 1.010 46 I CA -0.137 61.200 61.300 0.062 0.000 1.098 46 I CB 1.914 39.956 38.000 0.070 0.000 1.266 46 I HN 0.486 nan 8.210 nan 0.000 0.434 47 S N 6.262 121.986 115.700 0.041 0.000 2.533 47 S HA 0.479 4.949 4.470 -0.000 0.000 0.282 47 S C -0.202 174.412 174.600 0.023 0.000 1.304 47 S CA -0.308 57.909 58.200 0.027 0.000 1.063 47 S CB -0.010 63.207 63.200 0.028 0.000 0.881 47 S HN 0.406 nan 8.310 nan 0.000 0.493 48 L N 3.661 124.883 121.223 -0.001 0.000 2.360 48 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 48 L C 0.682 177.507 176.870 -0.074 0.000 1.057 48 L CA -0.739 54.097 54.840 -0.007 0.000 0.803 48 L CB 1.515 43.575 42.059 0.002 0.000 1.207 48 L HN 0.556 nan 8.230 nan 0.000 0.445 49 S N 0.533 116.201 115.700 -0.053 0.000 2.465 49 S HA 0.061 4.531 4.470 -0.000 0.000 0.280 49 S C 0.736 175.166 174.600 -0.284 0.000 1.232 49 S CA -0.431 57.691 58.200 -0.130 0.000 1.066 49 S CB 0.507 63.659 63.200 -0.080 0.000 0.929 49 S HN 0.625 nan 8.310 nan 0.000 0.494 50 E N 3.333 123.279 120.200 -0.423 0.000 2.158 50 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 50 E C 1.898 178.255 176.600 -0.406 0.000 0.982 50 E CA 0.607 56.627 56.400 -0.633 0.000 0.823 50 E CB -0.137 28.762 29.700 -1.335 0.000 0.766 50 E HN 0.710 nan 8.360 nan 0.000 0.468 51 Q N 0.846 120.505 119.800 -0.234 0.000 2.124 51 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 51 Q C 1.729 177.371 176.000 -0.596 0.000 0.977 51 Q CA 1.874 57.531 55.803 -0.242 0.000 0.850 51 Q CB -0.346 28.326 28.738 -0.109 0.000 0.901 51 Q HN 0.393 nan 8.270 nan 0.000 0.429 52 N N -1.259 116.876 118.700 -0.941 0.000 2.104 52 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 52 N C 1.568 176.823 175.510 -0.424 0.000 1.024 52 N CA 1.118 53.631 53.050 -0.895 0.000 0.853 52 N CB -0.058 38.154 38.487 -0.457 0.000 1.008 52 N HN 0.274 nan 8.380 nan 0.000 0.424 53 L N 0.137 121.141 121.223 -0.365 0.000 2.056 53 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 53 L C 2.336 179.112 176.870 -0.156 0.000 1.078 53 L CA 0.622 55.275 54.840 -0.311 0.000 0.749 53 L CB -0.403 41.487 42.059 -0.282 0.000 0.901 53 L HN 0.099 nan 8.230 nan 0.000 0.433 54 V N -0.005 119.803 119.914 -0.178 0.000 2.332 54 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 54 V C 1.905 178.018 176.094 0.031 0.000 1.055 54 V CA 1.979 64.286 62.300 0.011 0.000 1.038 54 V CB -0.500 31.305 31.823 -0.029 0.000 0.651 54 V HN 0.476 nan 8.190 nan 0.000 0.450 55 D N -1.190 119.181 120.400 -0.049 0.000 2.305 55 D HA -0.018 4.622 4.640 -0.000 0.000 0.206 55 D C 1.726 178.017 176.300 -0.014 0.000 0.974 55 D CA 1.135 55.141 54.000 0.010 0.000 0.871 55 D CB 0.033 40.893 40.800 0.100 0.000 0.947 55 D HN 0.519 nan 8.370 nan 0.000 0.516 56 c N 0.322 118.837 118.600 -0.143 0.000 3.230 56 c HA 0.128 4.698 4.570 -0.000 0.000 0.300 56 c C 1.989 175.841 174.090 -0.396 0.000 1.292 56 c CA -0.246 55.963 56.329 -0.201 0.000 1.707 56 c CB -0.526 41.904 42.510 -0.133 0.000 2.181 56 c HN 0.233 nan 8.230 nan 0.000 0.655 57 S N 0.897 116.317 115.700 -0.467 0.000 2.679 57 S HA 0.197 4.667 4.470 -0.000 0.000 0.233 57 S C 1.528 176.040 174.600 -0.146 0.000 0.951 57 S CA 0.624 58.613 58.200 -0.351 0.000 0.973 57 S CB -0.332 62.696 63.200 -0.288 0.000 0.778 57 S HN 0.566 nan 8.310 nan 0.000 0.477 58 G N 3.095 111.836 108.800 -0.099 0.000 2.418 58 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 58 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 58 G C -0.714 174.135 174.900 -0.085 0.000 1.158 58 G CA 0.577 45.631 45.100 -0.077 0.000 0.771 58 G HN 0.531 nan 8.290 nan 0.000 0.545 59 P HA -0.044 nan 4.420 nan 0.000 0.218 59 P C 1.551 178.780 177.300 -0.119 0.000 1.149 59 P CA 0.946 64.013 63.100 -0.056 0.000 0.817 59 P CB 0.092 31.791 31.700 -0.002 0.000 0.785 60 Q N -1.806 117.910 119.800 -0.140 0.000 2.472 60 Q HA 0.218 4.558 4.340 -0.000 0.000 0.208 60 Q C 1.476 177.094 176.000 -0.637 0.000 0.958 60 Q CA 1.155 56.787 55.803 -0.284 0.000 0.932 60 Q CB -0.543 28.103 28.738 -0.153 0.000 1.007 60 Q HN 0.271 nan 8.270 nan 0.000 0.508 61 G N -1.085 107.467 108.800 -0.413 0.000 2.229 61 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.189 61 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.189 61 G C 0.043 174.895 174.900 -0.080 0.000 1.000 61 G CA -0.436 44.442 45.100 -0.371 0.000 0.663 61 G HN 0.207 nan 8.290 nan 0.000 0.493 62 N N 0.989 119.592 118.700 -0.160 0.000 2.467 62 N HA 0.414 5.154 4.740 -0.000 0.000 0.262 62 N C 0.199 175.563 175.510 -0.244 0.000 1.234 62 N CA 0.241 53.060 53.050 -0.384 0.000 0.952 62 N CB 0.617 38.663 38.487 -0.736 0.000 1.158 62 N HN 0.270 nan 8.380 nan 0.000 0.463 63 E N 0.482 120.534 120.200 -0.247 0.000 3.385 63 E HA 0.216 4.566 4.350 -0.000 0.000 0.206 63 E C 1.002 177.643 176.600 0.069 0.000 0.997 63 E CA -0.425 55.934 56.400 -0.067 0.000 1.278 63 E CB 0.064 29.724 29.700 -0.066 0.000 1.165 63 E HN 0.834 nan 8.360 nan 0.000 0.452 64 G N 1.171 110.085 108.800 0.191 0.000 2.651 64 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.315 64 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.315 64 G C 1.126 176.244 174.900 0.364 0.000 1.258 64 G CA 0.526 45.803 45.100 0.295 0.000 1.002 64 G HN 0.472 nan 8.290 nan 0.000 0.551 65 c N 1.641 120.367 118.600 0.211 0.000 2.539 65 c HA 0.191 4.761 4.570 -0.000 0.000 0.271 65 c C 2.165 176.358 174.090 0.170 0.000 1.412 65 c CA 0.735 57.178 56.329 0.190 0.000 1.729 65 c CB -1.518 41.055 42.510 0.104 0.000 1.739 65 c HN 0.554 nan 8.230 nan 0.000 0.570 66 N N 0.583 119.373 118.700 0.151 0.000 2.280 66 N HA 0.247 4.987 4.740 -0.000 0.000 0.192 66 N C 0.747 176.306 175.510 0.083 0.000 1.109 66 N CA 0.827 53.931 53.050 0.091 0.000 0.855 66 N CB 0.763 39.276 38.487 0.042 0.000 0.974 66 N HN 0.610 nan 8.380 nan 0.000 0.482 67 G N -1.202 107.687 108.800 0.147 0.000 2.340 67 G HA2 0.378 4.338 3.960 -0.000 0.000 0.527 67 G HA3 0.378 4.338 3.960 -0.000 0.000 0.527 67 G C -0.767 173.836 174.900 -0.495 0.000 1.381 67 G CA -0.467 44.636 45.100 0.005 0.000 1.001 67 G HN 0.424 nan 8.290 nan 0.000 0.626 68 G N -1.461 106.811 108.800 -0.880 0.000 2.340 68 G HA2 0.676 4.636 3.960 -0.000 0.000 0.299 68 G HA3 0.676 4.636 3.960 -0.000 0.000 0.299 68 G C -1.693 172.678 174.900 -0.882 0.000 1.291 68 G CA -0.410 43.860 45.100 -1.383 0.000 0.841 68 G HN 1.229 nan 8.290 nan 0.000 0.500 69 L N 0.058 120.771 121.223 -0.849 0.000 2.388 69 L HA 0.411 4.751 4.340 -0.000 0.000 0.264 69 L C 1.063 177.688 176.870 -0.408 0.000 0.998 69 L CA -1.034 53.430 54.840 -0.627 0.000 0.817 69 L CB 2.222 43.653 42.059 -1.047 0.000 1.338 69 L HN 0.585 nan 8.230 nan 0.000 0.414 70 M N 0.207 119.600 119.600 -0.345 0.000 2.213 70 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 70 M C 1.289 177.016 176.300 -0.954 0.000 1.062 70 M CA 1.510 56.485 55.300 -0.540 0.000 1.105 70 M CB -0.386 31.949 32.600 -0.441 0.000 1.385 70 M HN 0.520 nan 8.290 nan 0.000 0.417 71 D N -1.122 118.892 120.400 -0.643 0.000 2.178 71 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 71 D C 1.911 177.965 176.300 -0.410 0.000 0.974 71 D CA 1.163 54.742 54.000 -0.701 0.000 0.841 71 D CB -0.201 40.205 40.800 -0.656 0.000 0.953 71 D HN 0.317 nan 8.370 nan 0.000 0.478 72 Y N 1.166 121.219 120.300 -0.411 0.000 2.242 72 Y HA 0.020 4.570 4.550 -0.000 0.000 0.291 72 Y C 2.460 178.258 175.900 -0.170 0.000 1.137 72 Y CA 0.176 58.119 58.100 -0.262 0.000 1.181 72 Y CB -1.068 37.210 38.460 -0.304 0.000 0.989 72 Y HN -0.087 nan 8.280 nan 0.000 0.527 73 A N -0.126 122.657 122.820 -0.060 0.000 1.902 73 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 73 A C 2.002 179.642 177.584 0.093 0.000 1.181 73 A CA 1.427 53.482 52.037 0.029 0.000 0.623 73 A CB -1.166 17.805 19.000 -0.048 0.000 0.818 73 A HN 0.279 nan 8.150 nan 0.000 0.443 74 F N -0.173 119.782 119.950 0.008 0.000 2.102 74 F HA -0.146 4.381 4.527 0.000 0.000 0.298 74 F C 2.526 178.352 175.800 0.042 0.000 1.105 74 F CA 1.476 59.472 58.000 -0.007 0.000 1.239 74 F CB -1.208 37.714 39.000 -0.131 0.000 0.991 74 F HN 0.272 nan 8.300 nan 0.000 0.474 75 Q N -0.344 119.575 119.800 0.198 0.000 2.135 75 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 75 Q C 2.130 178.210 176.000 0.132 0.000 0.981 75 Q CA 1.736 57.650 55.803 0.185 0.000 0.856 75 Q CB -0.897 27.923 28.738 0.137 0.000 0.902 75 Q HN 0.530 nan 8.270 nan 0.000 0.425 76 Y N -0.473 119.844 120.300 0.029 0.000 2.089 76 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 76 Y C 1.945 177.838 175.900 -0.012 0.000 1.139 76 Y CA 1.865 59.961 58.100 -0.008 0.000 1.123 76 Y CB -0.608 37.846 38.460 -0.010 0.000 0.980 76 Y HN -0.028 nan 8.280 nan 0.000 0.493 77 V N 1.337 121.202 119.914 -0.082 0.000 2.370 77 V HA -0.398 3.722 4.120 -0.000 0.000 0.252 77 V C 2.473 178.455 176.094 -0.186 0.000 1.068 77 V CA 2.430 64.619 62.300 -0.185 0.000 1.061 77 V CB -0.986 30.879 31.823 0.070 0.000 0.656 77 V HN 0.599 nan 8.190 nan 0.000 0.455 78 Q N -0.226 119.537 119.800 -0.063 0.000 2.016 78 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 78 Q C 2.011 177.952 176.000 -0.098 0.000 0.978 78 Q CA 1.991 57.771 55.803 -0.038 0.000 0.833 78 Q CB -0.142 28.626 28.738 0.050 0.000 0.895 78 Q HN 0.631 nan 8.270 nan 0.000 0.427 79 D N 0.172 120.504 120.400 -0.113 0.000 2.144 79 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 79 D C 1.552 177.728 176.300 -0.207 0.000 0.984 79 D CA 1.217 55.145 54.000 -0.119 0.000 0.834 79 D CB -0.428 40.327 40.800 -0.074 0.000 0.955 79 D HN 0.306 nan 8.370 nan 0.000 0.465 80 N N -0.171 118.270 118.700 -0.431 0.000 2.244 80 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 80 N C 1.126 176.436 175.510 -0.333 0.000 1.016 80 N CA 1.708 54.430 53.050 -0.546 0.000 0.866 80 N CB 0.097 37.837 38.487 -1.245 0.000 0.980 80 N HN 0.199 nan 8.380 nan 0.000 0.430 81 G N -2.239 106.410 108.800 -0.251 0.000 2.132 81 G HA2 0.030 3.990 3.960 -0.000 0.000 0.234 81 G HA3 0.030 3.990 3.960 -0.000 0.000 0.234 81 G C 0.297 175.160 174.900 -0.061 0.000 0.989 81 G CA 0.294 45.329 45.100 -0.108 0.000 0.676 81 G HN 0.888 nan 8.290 nan 0.000 0.522 82 G N -1.728 106.981 108.800 -0.152 0.000 2.337 82 G HA2 0.612 4.572 3.960 -0.000 0.000 0.298 82 G HA3 0.612 4.572 3.960 -0.000 0.000 0.298 82 G C -1.918 172.940 174.900 -0.070 0.000 1.335 82 G CA 0.045 45.141 45.100 -0.008 0.000 0.875 82 G HN 1.629 nan 8.290 nan 0.000 0.579 83 L N 0.287 121.614 121.223 0.174 0.000 2.565 83 L HA 0.609 4.949 4.340 -0.000 0.000 0.261 83 L C -1.184 175.892 176.870 0.344 0.000 0.932 83 L CA -0.706 54.278 54.840 0.240 0.000 0.878 83 L CB 2.079 44.227 42.059 0.149 0.000 1.333 83 L HN 0.619 nan 8.230 nan 0.000 0.409 84 D N 1.650 122.317 120.400 0.444 0.000 2.358 84 D HA 0.357 4.997 4.640 -0.000 0.000 0.244 84 D C -0.021 176.415 176.300 0.226 0.000 1.163 84 D CA 0.112 54.328 54.000 0.361 0.000 0.945 84 D CB 1.349 42.424 40.800 0.459 0.000 1.152 84 D HN 0.652 nan 8.370 nan 0.000 0.451 85 S N -0.076 115.741 115.700 0.195 0.000 2.603 85 S HA 0.049 4.519 4.470 -0.000 0.000 0.268 85 S C 1.104 175.766 174.600 0.103 0.000 1.317 85 S CA -0.557 57.718 58.200 0.126 0.000 1.012 85 S CB 1.761 65.031 63.200 0.117 0.000 0.926 85 S HN 0.428 nan 8.310 nan 0.000 0.539 86 E N 0.823 121.060 120.200 0.061 0.000 2.085 86 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 86 E C 1.835 178.473 176.600 0.064 0.000 0.994 86 E CA 1.953 58.381 56.400 0.047 0.000 0.801 86 E CB -0.258 29.456 29.700 0.024 0.000 0.743 86 E HN 0.847 nan 8.360 nan 0.000 0.453 87 E N -0.528 119.701 120.200 0.048 0.000 2.150 87 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 87 E C 1.830 178.417 176.600 -0.021 0.000 0.985 87 E CA 1.340 57.754 56.400 0.023 0.000 0.814 87 E CB -0.064 29.647 29.700 0.019 0.000 0.752 87 E HN 0.389 nan 8.360 nan 0.000 0.466 88 S N -0.791 114.887 115.700 -0.037 0.000 2.425 88 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 88 S C 0.771 175.327 174.600 -0.073 0.000 1.024 88 S CA 0.154 58.238 58.200 -0.192 0.000 0.951 88 S CB -0.009 63.013 63.200 -0.297 0.000 0.796 88 S HN 0.286 nan 8.310 nan 0.000 0.498 89 Y N 3.111 123.376 120.300 -0.058 0.000 2.658 89 Y HA 0.547 5.097 4.550 -0.000 0.000 0.362 89 Y C -3.057 172.851 175.900 0.013 0.000 1.017 89 Y CA -3.570 54.523 58.100 -0.012 0.000 1.134 89 Y CB 0.435 38.920 38.460 0.041 0.000 1.144 89 Y HN 0.111 nan 8.280 nan 0.000 0.655 90 P HA -0.107 nan 4.420 nan 0.000 0.266 90 P C -0.858 176.568 177.300 0.210 0.000 1.193 90 P CA 0.458 63.661 63.100 0.172 0.000 0.770 90 P CB 0.403 32.163 31.700 0.101 0.000 0.836 91 Y N 2.319 122.652 120.300 0.054 0.000 2.377 91 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 91 Y C 1.203 177.141 175.900 0.062 0.000 1.108 91 Y CA 0.413 58.541 58.100 0.046 0.000 1.308 91 Y CB 0.501 39.013 38.460 0.087 0.000 1.216 91 Y HN 0.481 nan 8.280 nan 0.000 0.518 92 E N 4.110 124.016 120.200 -0.491 0.000 2.562 92 E HA 0.292 4.642 4.350 -0.000 0.000 0.214 92 E C 0.892 177.171 176.600 -0.535 0.000 0.979 92 E CA 0.391 56.571 56.400 -0.368 0.000 1.002 92 E CB 0.416 30.018 29.700 -0.162 0.000 1.048 92 E HN 0.841 nan 8.360 nan 0.000 0.488 93 A N 1.151 123.282 122.820 -1.149 0.000 2.829 93 A HA -0.208 4.112 4.320 -0.000 0.000 0.267 93 A C 0.563 177.990 177.584 -0.262 0.000 1.370 93 A CA 1.697 53.327 52.037 -0.677 0.000 0.900 93 A CB -2.049 16.776 19.000 -0.292 0.000 1.044 93 A HN 0.274 nan 8.150 nan 0.000 0.691 94 T N -1.348 113.067 114.554 -0.232 0.000 2.982 94 T HA 0.466 4.816 4.350 -0.000 0.000 0.321 94 T C -0.940 173.725 174.700 -0.058 0.000 1.229 94 T CA 0.162 62.205 62.100 -0.095 0.000 1.044 94 T CB 1.432 70.256 68.868 -0.074 0.000 1.184 94 T HN 0.597 nan 8.240 nan 0.000 0.477 95 E N 2.729 122.924 120.200 -0.008 0.000 2.290 95 E HA 0.295 4.645 4.350 -0.000 0.000 0.277 95 E C -0.325 176.287 176.600 0.020 0.000 1.035 95 E CA -0.191 56.220 56.400 0.018 0.000 0.873 95 E CB 0.495 30.220 29.700 0.041 0.000 1.029 95 E HN 0.460 nan 8.360 nan 0.000 0.419 96 E N 1.633 121.857 120.200 0.039 0.000 2.393 96 E HA 0.204 4.554 4.350 -0.000 0.000 0.265 96 E C -0.668 175.974 176.600 0.070 0.000 0.941 96 E CA -0.744 55.685 56.400 0.049 0.000 0.801 96 E CB 1.494 31.229 29.700 0.057 0.000 1.313 96 E HN 0.608 nan 8.360 nan 0.000 0.435 97 S N -0.590 115.148 115.700 0.064 0.000 2.568 97 S HA 0.016 4.486 4.470 -0.000 0.000 0.282 97 S C 0.644 175.316 174.600 0.120 0.000 1.338 97 S CA -0.771 57.473 58.200 0.073 0.000 1.045 97 S CB 0.365 63.597 63.200 0.053 0.000 0.873 97 S HN 0.607 nan 8.310 nan 0.000 0.516 98 c N 3.388 122.068 118.600 0.134 0.000 2.633 98 c HA 0.285 4.855 4.570 -0.000 0.000 0.415 98 c C 0.908 175.126 174.090 0.213 0.000 1.393 98 c CA -0.178 56.279 56.329 0.213 0.000 1.700 98 c CB -1.359 41.264 42.510 0.188 0.000 2.541 98 c HN 0.985 nan 8.230 nan 0.000 0.603 99 K N 4.662 125.227 120.400 0.274 0.000 2.646 99 K HA 0.073 4.393 4.320 -0.000 0.000 0.206 99 K C -0.438 176.205 176.600 0.070 0.000 1.069 99 K CA -0.340 55.968 56.287 0.036 0.000 1.067 99 K CB 0.269 32.621 32.500 -0.247 0.000 0.807 99 K HN 0.777 nan 8.250 nan 0.000 0.482 100 Y N 2.496 122.960 120.300 0.273 0.000 2.717 100 Y HA -0.044 4.506 4.550 -0.000 0.000 0.330 100 Y C -0.153 175.851 175.900 0.174 0.000 1.217 100 Y CA 0.159 58.452 58.100 0.321 0.000 1.506 100 Y CB 0.306 38.966 38.460 0.334 0.000 1.268 100 Y HN 0.090 nan 8.280 nan 0.000 0.561 101 N N 8.534 126.841 118.700 -0.656 0.000 2.540 101 N HA 0.265 5.005 4.740 -0.000 0.000 0.275 101 N C -2.289 172.757 175.510 -0.772 0.000 1.053 101 N CA -2.253 50.490 53.050 -0.511 0.000 0.876 101 N CB 1.906 40.344 38.487 -0.081 0.000 1.284 101 N HN 0.387 nan 8.380 nan 0.000 0.518 102 P HA -0.177 nan 4.420 nan 0.000 0.222 102 P C 0.926 178.102 177.300 -0.207 0.000 1.142 102 P CA 0.973 63.870 63.100 -0.339 0.000 0.788 102 P CB 0.570 32.236 31.700 -0.058 0.000 0.767 103 K N -0.659 119.562 120.400 -0.298 0.000 2.283 103 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 103 K C 0.861 177.129 176.600 -0.553 0.000 1.048 103 K CA 0.994 57.027 56.287 -0.423 0.000 0.948 103 K CB -0.185 31.971 32.500 -0.573 0.000 0.742 103 K HN 0.126 nan 8.250 nan 0.000 0.458 104 Y N 0.055 120.309 120.300 -0.077 0.000 2.584 104 Y HA 0.226 4.776 4.550 -0.000 0.000 0.254 104 Y C 0.422 176.349 175.900 0.045 0.000 1.177 104 Y CA -0.468 57.624 58.100 -0.014 0.000 1.216 104 Y CB 0.624 39.077 38.460 -0.013 0.000 1.172 104 Y HN -0.107 nan 8.280 nan 0.000 0.529 105 S N 0.885 116.667 115.700 0.136 0.000 2.549 105 S HA 0.258 4.728 4.470 -0.000 0.000 0.283 105 S C 0.908 175.596 174.600 0.147 0.000 1.320 105 S CA 0.074 58.402 58.200 0.213 0.000 1.058 105 S CB 0.622 63.974 63.200 0.252 0.000 0.882 105 S HN 0.301 nan 8.310 nan 0.000 0.498 106 V N 1.746 121.749 119.914 0.147 0.000 3.337 106 V HA 0.766 4.886 4.120 -0.000 0.000 0.307 106 V C 0.156 176.302 176.094 0.087 0.000 1.505 106 V CA 0.239 62.602 62.300 0.105 0.000 1.072 106 V CB -0.621 31.265 31.823 0.106 0.000 0.929 106 V HN 0.925 nan 8.190 nan 0.000 0.455 107 A N 0.358 123.235 122.820 0.096 0.000 2.593 107 A HA 0.861 5.181 4.320 -0.000 0.000 0.290 107 A C -0.998 176.625 177.584 0.064 0.000 1.126 107 A CA -0.390 51.692 52.037 0.075 0.000 0.695 107 A CB 2.105 21.154 19.000 0.081 0.000 1.290 107 A HN 0.426 nan 8.150 nan 0.000 0.414 108 N N -0.960 117.768 118.700 0.047 0.000 3.348 108 N HA 0.478 5.218 4.740 -0.000 0.000 0.233 108 N C -2.581 172.945 175.510 0.026 0.000 1.440 108 N CA -0.184 52.883 53.050 0.029 0.000 0.887 108 N CB 1.750 40.248 38.487 0.018 0.000 1.410 108 N HN 0.889 nan 8.380 nan 0.000 0.502 109 D N -1.288 119.126 120.400 0.023 0.000 2.609 109 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 109 D C -1.043 175.270 176.300 0.022 0.000 1.229 109 D CA -0.400 53.612 54.000 0.020 0.000 0.808 109 D CB 1.794 42.607 40.800 0.022 0.000 1.448 109 D HN 0.191 nan 8.370 nan 0.000 0.433 110 T N -0.061 114.501 114.554 0.014 0.000 3.275 110 T HA 0.612 4.962 4.350 -0.000 0.000 0.265 110 T C 0.325 175.031 174.700 0.010 0.000 0.978 110 T CA 0.558 62.663 62.100 0.009 0.000 0.923 110 T CB -1.230 67.635 68.868 -0.005 0.000 1.126 110 T HN 1.053 nan 8.240 nan 0.000 0.538 111 G N 1.446 110.282 108.800 0.059 0.000 2.298 111 G HA2 0.306 4.266 3.960 -0.000 0.000 0.309 111 G HA3 0.306 4.266 3.960 -0.000 0.000 0.309 111 G C -1.370 173.616 174.900 0.144 0.000 1.279 111 G CA -0.308 44.839 45.100 0.079 0.000 1.042 111 G HN 0.861 nan 8.290 nan 0.000 0.480 112 F N -2.497 117.374 119.950 -0.132 0.000 2.713 112 F HA 0.797 5.324 4.527 -0.000 0.000 0.311 112 F C -0.873 174.748 175.800 -0.297 0.000 1.141 112 F CA -1.489 56.352 58.000 -0.264 0.000 0.939 112 F CB 1.361 40.272 39.000 -0.147 0.000 1.325 112 F HN 0.684 nan 8.300 nan 0.000 0.453 113 V N 1.525 121.188 119.914 -0.418 0.000 2.487 113 V HA 0.395 4.515 4.120 -0.000 0.000 0.298 113 V C -1.231 174.719 176.094 -0.240 0.000 1.028 113 V CA -0.617 61.401 62.300 -0.469 0.000 0.860 113 V CB 1.587 32.974 31.823 -0.726 0.000 0.991 113 V HN 0.706 nan 8.190 nan 0.000 0.427 114 D N 4.179 124.541 120.400 -0.065 0.000 2.317 114 D HA 0.468 5.108 4.640 -0.000 0.000 0.234 114 D C -0.140 176.172 176.300 0.020 0.000 1.112 114 D CA -0.199 53.828 54.000 0.044 0.000 0.840 114 D CB 1.903 42.762 40.800 0.098 0.000 1.078 114 D HN 0.248 nan 8.370 nan 0.000 0.486 115 I N 3.678 124.282 120.570 0.055 0.000 2.696 115 I HA 0.122 4.292 4.170 -0.000 0.000 0.284 115 I C -1.861 174.285 176.117 0.047 0.000 1.129 115 I CA -1.623 59.721 61.300 0.074 0.000 1.410 115 I CB -0.144 37.923 38.000 0.112 0.000 1.399 115 I HN 0.101 nan 8.210 nan 0.000 0.579 116 P HA 0.047 nan 4.420 nan 0.000 0.266 116 P C -0.761 176.556 177.300 0.028 0.000 1.195 116 P CA -0.237 62.882 63.100 0.032 0.000 0.768 116 P CB 0.245 31.966 31.700 0.035 0.000 0.838 117 K N 2.609 123.020 120.400 0.020 0.000 2.978 117 K HA 0.033 4.353 4.320 -0.000 0.000 0.261 117 K C -0.071 176.543 176.600 0.023 0.000 1.181 117 K CA 0.294 56.589 56.287 0.013 0.000 1.164 117 K CB -0.478 32.026 32.500 0.007 0.000 1.331 117 K HN 0.416 nan 8.250 nan 0.000 0.266 118 Q N -0.312 119.508 119.800 0.034 0.000 2.315 118 Q HA 0.139 4.479 4.340 -0.000 0.000 0.273 118 Q C 0.012 176.058 176.000 0.078 0.000 1.053 118 Q CA -0.472 55.362 55.803 0.053 0.000 0.817 118 Q CB 1.829 30.598 28.738 0.051 0.000 1.326 118 Q HN 0.164 nan 8.270 nan 0.000 0.423 119 E N 1.126 121.400 120.200 0.123 0.000 2.204 119 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 119 E C 1.210 177.952 176.600 0.236 0.000 0.990 119 E CA 0.673 57.218 56.400 0.242 0.000 0.821 119 E CB 0.310 30.222 29.700 0.353 0.000 0.750 119 E HN 0.343 nan 8.360 nan 0.000 0.477 120 K N 0.819 121.296 120.400 0.128 0.000 2.097 120 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 120 K C 1.967 178.622 176.600 0.093 0.000 1.049 120 K CA 1.150 57.486 56.287 0.082 0.000 0.933 120 K CB -0.051 32.477 32.500 0.047 0.000 0.717 120 K HN 0.080 nan 8.250 nan 0.000 0.442 121 A N 1.008 123.882 122.820 0.091 0.000 1.968 121 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 121 A C 2.036 179.688 177.584 0.113 0.000 1.169 121 A CA 0.802 52.893 52.037 0.090 0.000 0.638 121 A CB -0.359 18.684 19.000 0.072 0.000 0.812 121 A HN 0.306 nan 8.150 nan 0.000 0.446 122 L N -0.688 120.602 121.223 0.113 0.000 2.093 122 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 122 L C 2.381 179.387 176.870 0.228 0.000 1.085 122 L CA 2.290 57.181 54.840 0.085 0.000 0.755 122 L CB -0.467 41.516 42.059 -0.127 0.000 0.904 122 L HN 0.526 nan 8.230 nan 0.000 0.435 123 M N -0.875 118.917 119.600 0.320 0.000 2.086 123 M HA -0.256 4.224 4.480 -0.000 0.000 0.261 123 M C 2.173 178.606 176.300 0.222 0.000 1.067 123 M CA 1.860 57.298 55.300 0.231 0.000 1.116 123 M CB -0.119 32.438 32.600 -0.070 0.000 1.348 123 M HN 0.168 nan 8.290 nan 0.000 0.407 124 K N 0.227 120.723 120.400 0.160 0.000 2.057 124 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 124 K C 2.030 178.731 176.600 0.169 0.000 1.049 124 K CA 1.457 57.834 56.287 0.151 0.000 0.931 124 K CB -0.370 32.194 32.500 0.107 0.000 0.714 124 K HN 0.453 nan 8.250 nan 0.000 0.440 125 A N 1.146 124.062 122.820 0.161 0.000 1.877 125 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 125 A C 2.403 180.069 177.584 0.137 0.000 1.186 125 A CA 1.504 53.612 52.037 0.117 0.000 0.620 125 A CB -0.750 18.335 19.000 0.143 0.000 0.822 125 A HN 0.074 nan 8.150 nan 0.000 0.443 126 V N -0.217 119.861 119.914 0.273 0.000 2.407 126 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 126 V C 2.967 179.388 176.094 0.545 0.000 1.055 126 V CA 1.977 64.531 62.300 0.424 0.000 1.049 126 V CB -1.116 31.067 31.823 0.600 0.000 0.662 126 V HN 0.621 nan 8.190 nan 0.000 0.455 127 A N 0.237 123.320 122.820 0.439 0.000 2.016 127 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 127 A C 2.355 180.166 177.584 0.379 0.000 1.162 127 A CA 1.991 54.252 52.037 0.373 0.000 0.662 127 A CB -0.483 18.686 19.000 0.282 0.000 0.812 127 A HN 0.629 nan 8.150 nan 0.000 0.450 128 T N -5.078 109.618 114.554 0.237 0.000 2.990 128 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 128 T C 1.359 176.046 174.700 -0.023 0.000 1.041 128 T CA 0.934 63.112 62.100 0.130 0.000 1.010 128 T CB 0.323 69.239 68.868 0.080 0.000 1.003 128 T HN -0.002 nan 8.240 nan 0.000 0.499 129 V N 0.702 120.528 119.914 -0.146 0.000 2.690 129 V HA 0.612 4.732 4.120 -0.000 0.000 0.240 129 V C 1.638 177.396 176.094 -0.561 0.000 1.078 129 V CA 1.011 63.074 62.300 -0.395 0.000 1.102 129 V CB -0.107 31.260 31.823 -0.761 0.000 0.800 129 V HN 0.956 nan 8.190 nan 0.000 0.479 130 G N -0.166 108.221 108.800 -0.688 0.000 2.280 130 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.277 130 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.277 130 G C -3.145 171.410 174.900 -0.575 0.000 1.288 130 G CA -0.730 43.488 45.100 -1.471 0.000 1.075 130 G HN 0.130 nan 8.290 nan 0.000 0.480 131 P HA 0.381 nan 4.420 nan 0.000 0.264 131 P C -0.156 177.180 177.300 0.061 0.000 1.183 131 P CA 0.180 63.312 63.100 0.052 0.000 0.763 131 P CB 0.346 32.116 31.700 0.117 0.000 0.807 132 I N 1.740 122.383 120.570 0.122 0.000 2.474 132 I HA 0.210 4.380 4.170 -0.000 0.000 0.294 132 I C 0.423 176.612 176.117 0.120 0.000 1.005 132 I CA -0.532 60.848 61.300 0.133 0.000 1.113 132 I CB 1.639 39.713 38.000 0.123 0.000 1.289 132 I HN 0.166 nan 8.210 nan 0.000 0.436 133 S N 4.980 120.778 115.700 0.164 0.000 2.528 133 S HA 0.572 5.042 4.470 -0.000 0.000 0.277 133 S C -0.002 174.620 174.600 0.035 0.000 1.297 133 S CA -0.510 57.758 58.200 0.112 0.000 1.052 133 S CB 1.031 64.353 63.200 0.203 0.000 0.917 133 S HN 0.502 nan 8.310 nan 0.000 0.492 134 V N -0.036 119.850 119.914 -0.047 0.000 3.114 134 V HA 1.008 5.128 4.120 -0.000 0.000 0.308 134 V C -0.603 175.404 176.094 -0.145 0.000 1.168 134 V CA -1.318 60.922 62.300 -0.100 0.000 1.015 134 V CB 1.516 33.248 31.823 -0.152 0.000 1.050 134 V HN 0.878 nan 8.190 nan 0.000 0.433 135 A N 3.435 126.167 122.820 -0.146 0.000 2.337 135 A HA 0.944 5.264 4.320 -0.000 0.000 0.329 135 A C -0.786 176.696 177.584 -0.170 0.000 1.146 135 A CA -0.723 51.216 52.037 -0.162 0.000 0.800 135 A CB 1.054 19.976 19.000 -0.130 0.000 1.220 135 A HN 0.832 nan 8.150 nan 0.000 0.472 136 I N 1.045 121.498 120.570 -0.195 0.000 2.785 136 I HA 0.293 4.463 4.170 -0.000 0.000 0.302 136 I C -0.903 175.093 176.117 -0.201 0.000 1.069 136 I CA -0.578 60.594 61.300 -0.212 0.000 1.045 136 I CB 2.138 39.965 38.000 -0.288 0.000 1.236 136 I HN 0.774 nan 8.210 nan 0.000 0.429 137 D N 3.923 124.211 120.400 -0.187 0.000 2.393 137 D HA 0.428 5.068 4.640 -0.000 0.000 0.232 137 D C 0.253 176.450 176.300 -0.173 0.000 1.192 137 D CA -0.135 53.789 54.000 -0.127 0.000 0.882 137 D CB 0.907 41.669 40.800 -0.062 0.000 1.038 137 D HN 0.565 nan 8.370 nan 0.000 0.499 138 A N 3.000 125.661 122.820 -0.265 0.000 2.545 138 A HA 0.398 4.718 4.320 -0.000 0.000 0.277 138 A C 1.461 179.008 177.584 -0.062 0.000 1.301 138 A CA -0.124 51.650 52.037 -0.439 0.000 0.935 138 A CB 0.010 18.463 19.000 -0.912 0.000 1.093 138 A HN 0.528 nan 8.150 nan 0.000 0.519 139 G N 0.168 108.941 108.800 -0.046 0.000 3.356 139 G HA2 0.361 4.321 3.960 -0.000 0.000 0.239 139 G HA3 0.361 4.321 3.960 -0.000 0.000 0.239 139 G C -0.134 174.417 174.900 -0.581 0.000 1.252 139 G CA 0.118 45.069 45.100 -0.248 0.000 1.611 139 G HN 0.639 nan 8.290 nan 0.000 0.580 140 H N -2.111 116.998 119.070 0.066 0.000 2.996 140 H HA 0.259 4.815 4.556 0.000 0.000 0.368 140 H C 0.606 175.957 175.328 0.039 0.000 1.185 140 H CA -0.859 55.236 56.048 0.077 0.000 1.160 140 H CB 1.411 31.253 29.762 0.133 0.000 1.820 140 H HN 0.086 nan 8.280 nan 0.000 0.547 141 E N 0.717 120.931 120.200 0.025 0.000 2.097 141 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 141 E C 1.782 178.153 176.600 -0.383 0.000 1.000 141 E CA 1.975 58.153 56.400 -0.371 0.000 0.804 141 E CB 0.034 29.601 29.700 -0.221 0.000 0.740 141 E HN 0.651 nan 8.360 nan 0.000 0.454 142 S N 0.962 116.727 115.700 0.108 0.000 2.370 142 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 142 S C 1.935 176.818 174.600 0.472 0.000 1.033 142 S CA 1.112 59.520 58.200 0.347 0.000 1.011 142 S CB -0.626 62.835 63.200 0.436 0.000 0.852 142 S HN 0.324 nan 8.310 nan 0.000 0.457 143 F N 1.975 122.104 119.950 0.297 0.000 2.146 143 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 143 F C 1.990 177.997 175.800 0.346 0.000 1.096 143 F CA 1.044 59.036 58.000 -0.013 0.000 1.275 143 F CB -0.534 38.414 39.000 -0.087 0.000 1.008 143 F HN 0.259 nan 8.300 nan 0.000 0.480 144 L N -0.831 120.579 121.223 0.313 0.000 2.141 144 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 144 L C 1.464 178.612 176.870 0.464 0.000 1.094 144 L CA 1.628 56.703 54.840 0.391 0.000 0.763 144 L CB -0.725 41.352 42.059 0.030 0.000 0.908 144 L HN 0.057 nan 8.230 nan 0.000 0.437 145 F N -2.105 118.008 119.950 0.272 0.000 2.765 145 F HA 0.172 4.699 4.527 -0.000 0.000 0.302 145 F C 0.552 176.351 175.800 -0.001 0.000 1.111 145 F CA -1.504 56.574 58.000 0.130 0.000 1.359 145 F CB -1.740 37.329 39.000 0.115 0.000 1.097 145 F HN -0.062 nan 8.300 nan 0.000 0.577 146 Y N 2.214 122.492 120.300 -0.036 0.000 2.895 146 Y HA -0.014 4.536 4.550 -0.000 0.000 0.334 146 Y C 0.996 176.598 175.900 -0.496 0.000 1.261 146 Y CA 0.340 58.261 58.100 -0.297 0.000 1.560 146 Y CB 0.501 38.602 38.460 -0.599 0.000 1.253 146 Y HN 0.050 nan 8.280 nan 0.000 0.582 147 K N 2.492 122.244 120.400 -1.079 0.000 2.410 147 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 147 K C -0.740 175.244 176.600 -1.026 0.000 1.268 147 K CA 0.622 56.395 56.287 -0.856 0.000 0.896 147 K CB 0.489 32.734 32.500 -0.424 0.000 1.401 147 K HN 0.677 nan 8.250 nan 0.000 0.479 148 E N -1.165 118.456 120.200 -0.965 0.000 2.445 148 E HA 0.647 4.997 4.350 -0.000 0.000 0.279 148 E C -0.044 176.413 176.600 -0.238 0.000 1.018 148 E CA -0.697 55.373 56.400 -0.550 0.000 0.816 148 E CB 0.792 30.324 29.700 -0.280 0.000 1.356 148 E HN 0.158 nan 8.360 nan 0.000 0.462 149 G N -0.302 108.481 108.800 -0.028 0.000 2.698 149 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.225 149 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.225 149 G C -0.968 174.064 174.900 0.220 0.000 1.345 149 G CA -0.461 44.681 45.100 0.069 0.000 0.871 149 G HN 0.597 nan 8.290 nan 0.000 0.540 150 I N 0.731 121.406 120.570 0.174 0.000 2.337 150 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 150 I C 0.415 176.736 176.117 0.339 0.000 1.046 150 I CA -0.335 61.100 61.300 0.226 0.000 1.324 150 I CB 0.811 38.918 38.000 0.178 0.000 1.409 150 I HN 0.531 nan 8.210 nan 0.000 0.494 151 Y N 7.979 128.426 120.300 0.245 0.000 2.402 151 Y HA 0.357 4.907 4.550 -0.000 0.000 0.333 151 Y C -0.996 175.119 175.900 0.358 0.000 1.076 151 Y CA -0.440 57.817 58.100 0.262 0.000 1.299 151 Y CB 0.421 38.919 38.460 0.065 0.000 1.197 151 Y HN 0.450 nan 8.280 nan 0.000 0.517 152 F N 6.690 126.402 119.950 -0.398 0.000 2.745 152 F HA 0.317 4.844 4.527 0.000 0.000 0.343 152 F C -1.472 174.096 175.800 -0.386 0.000 1.196 152 F CA -0.818 56.962 58.000 -0.366 0.000 1.021 152 F CB 0.907 39.718 39.000 -0.315 0.000 1.297 152 F HN 0.485 nan 8.300 nan 0.000 0.486 153 E N 8.511 128.272 120.200 -0.732 0.000 2.035 153 E HA 0.453 4.803 4.350 -0.000 0.000 0.271 153 E C -2.265 173.972 176.600 -0.606 0.000 0.953 153 E CA -2.821 53.209 56.400 -0.617 0.000 0.777 153 E CB 1.403 30.756 29.700 -0.578 0.000 1.104 153 E HN 0.325 nan 8.360 nan 0.000 0.408 154 P HA -0.151 nan 4.420 nan 0.000 0.218 154 P C 0.154 177.360 177.300 -0.157 0.000 1.146 154 P CA 1.284 64.269 63.100 -0.191 0.000 0.820 154 P CB 0.300 32.018 31.700 0.030 0.000 0.778 155 D N -2.530 117.743 120.400 -0.212 0.000 2.358 155 D HA 0.036 4.676 4.640 -0.000 0.000 0.224 155 D C -0.247 175.922 176.300 -0.218 0.000 1.123 155 D CA -0.243 53.674 54.000 -0.137 0.000 0.833 155 D CB -0.505 40.285 40.800 -0.016 0.000 0.946 155 D HN 0.019 nan 8.370 nan 0.000 0.505 156 c N 0.021 118.408 118.600 -0.355 0.000 2.657 156 c HA 0.502 5.072 4.570 -0.000 0.000 0.404 156 c C 0.479 174.492 174.090 -0.130 0.000 1.291 156 c CA -0.311 55.825 56.329 -0.322 0.000 2.218 156 c CB 0.291 42.446 42.510 -0.593 0.000 2.687 156 c HN 0.328 nan 8.230 nan 0.000 0.634 157 S N 0.954 116.617 115.700 -0.062 0.000 2.482 157 S HA 0.454 4.924 4.470 -0.000 0.000 0.303 157 S C 0.474 175.040 174.600 -0.057 0.000 1.091 157 S CA -0.324 57.858 58.200 -0.031 0.000 1.057 157 S CB 1.276 64.480 63.200 0.005 0.000 1.031 157 S HN 0.926 nan 8.310 nan 0.000 0.485 158 S N 2.826 118.506 115.700 -0.034 0.000 2.622 158 S HA 0.342 4.812 4.470 -0.000 0.000 0.236 158 S C 0.449 175.032 174.600 -0.027 0.000 0.956 158 S CA -0.346 57.834 58.200 -0.033 0.000 0.971 158 S CB -0.269 62.930 63.200 -0.002 0.000 0.782 158 S HN 0.801 nan 8.310 nan 0.000 0.468 159 E N 1.291 121.475 120.200 -0.027 0.000 2.399 159 E HA 0.022 4.372 4.350 -0.000 0.000 0.206 159 E C -0.271 176.310 176.600 -0.033 0.000 0.812 159 E CA 0.375 56.760 56.400 -0.025 0.000 1.138 159 E CB 0.115 29.807 29.700 -0.014 0.000 1.140 159 E HN 0.585 nan 8.360 nan 0.000 0.536 160 D N 1.293 121.673 120.400 -0.033 0.000 3.163 160 D HA 0.131 4.771 4.640 -0.000 0.000 0.284 160 D C -0.241 176.029 176.300 -0.051 0.000 1.368 160 D CA -0.419 53.557 54.000 -0.039 0.000 0.895 160 D CB -0.230 40.552 40.800 -0.031 0.000 1.061 160 D HN -0.118 nan 8.370 nan 0.000 0.496 161 M N 1.509 121.071 119.600 -0.064 0.000 2.249 161 M HA 0.123 4.603 4.480 -0.000 0.000 0.340 161 M C 0.874 177.132 176.300 -0.069 0.000 1.166 161 M CA 0.379 55.630 55.300 -0.081 0.000 1.115 161 M CB 0.665 33.207 32.600 -0.096 0.000 1.606 161 M HN 0.125 nan 8.290 nan 0.000 0.448 162 D N -0.907 119.456 120.400 -0.062 0.000 2.525 162 D HA 0.080 4.720 4.640 -0.000 0.000 0.231 162 D C -0.526 175.799 176.300 0.041 0.000 1.216 162 D CA -0.037 53.948 54.000 -0.026 0.000 0.813 162 D CB -0.056 40.725 40.800 -0.031 0.000 1.108 162 D HN 0.586 nan 8.370 nan 0.000 0.524 163 H N 0.204 119.184 119.070 -0.149 0.000 2.744 163 H HA 0.625 5.181 4.556 -0.000 0.000 0.339 163 H C -0.415 174.806 175.328 -0.178 0.000 1.004 163 H CA -0.534 55.414 56.048 -0.166 0.000 1.257 163 H CB 1.746 31.332 29.762 -0.294 0.000 1.552 163 H HN 0.041 nan 8.280 nan 0.000 0.522 164 G N 3.881 112.433 108.800 -0.414 0.000 2.339 164 G HA2 0.525 4.485 3.960 -0.000 0.000 0.287 164 G HA3 0.525 4.485 3.960 -0.000 0.000 0.287 164 G C -0.425 174.125 174.900 -0.583 0.000 1.163 164 G CA 0.167 45.044 45.100 -0.372 0.000 0.872 164 G HN 0.658 nan 8.290 nan 0.000 0.464 165 V N 0.564 120.231 119.914 -0.411 0.000 3.087 165 V HA 0.856 4.976 4.120 -0.000 0.000 0.311 165 V C -1.028 174.968 176.094 -0.164 0.000 1.333 165 V CA -1.319 60.772 62.300 -0.348 0.000 1.054 165 V CB 1.597 33.211 31.823 -0.348 0.000 1.123 165 V HN 0.663 nan 8.190 nan 0.000 0.473 166 L N 0.335 121.496 121.223 -0.105 0.000 2.410 166 L HA 0.781 5.121 4.340 -0.000 0.000 0.270 166 L C -0.834 176.074 176.870 0.062 0.000 0.983 166 L CA -0.363 54.473 54.840 -0.007 0.000 0.822 166 L CB 1.969 44.038 42.059 0.017 0.000 1.285 166 L HN 0.611 nan 8.230 nan 0.000 0.409 167 V N 5.901 125.878 119.914 0.105 0.000 2.348 167 V HA 0.196 4.316 4.120 -0.000 0.000 0.270 167 V C 0.884 177.153 176.094 0.290 0.000 1.037 167 V CA 0.059 62.479 62.300 0.201 0.000 0.872 167 V CB 1.273 33.182 31.823 0.145 0.000 1.002 167 V HN 0.695 nan 8.190 nan 0.000 0.464 168 V N 2.228 122.352 119.914 0.351 0.000 3.650 168 V HA 0.763 4.883 4.120 -0.000 0.000 0.271 168 V C 0.752 177.063 176.094 0.361 0.000 1.281 168 V CA 1.016 63.554 62.300 0.397 0.000 1.120 168 V CB -0.184 31.878 31.823 0.399 0.000 0.856 168 V HN 0.952 nan 8.190 nan 0.000 0.443 169 G N -0.220 108.778 108.800 0.329 0.000 2.356 169 G HA2 0.530 4.490 3.960 -0.000 0.000 0.281 169 G HA3 0.530 4.490 3.960 -0.000 0.000 0.281 169 G C -1.482 173.602 174.900 0.306 0.000 1.246 169 G CA -0.030 45.150 45.100 0.134 0.000 0.889 169 G HN 1.213 nan 8.290 nan 0.000 0.486 170 Y N -2.398 117.924 120.300 0.038 0.000 2.687 170 Y HA 0.777 5.327 4.550 -0.000 0.000 0.338 170 Y C 0.008 175.705 175.900 -0.339 0.000 1.189 170 Y CA -0.417 57.595 58.100 -0.145 0.000 1.097 170 Y CB 0.842 39.149 38.460 -0.255 0.000 1.342 170 Y HN 1.986 nan 8.280 nan 0.000 0.461 171 G N 0.619 109.129 108.800 -0.483 0.000 2.494 171 G HA2 0.599 4.559 3.960 -0.000 0.000 0.308 171 G HA3 0.599 4.559 3.960 -0.000 0.000 0.308 171 G C -2.143 172.423 174.900 -0.556 0.000 1.263 171 G CA -0.334 44.512 45.100 -0.423 0.000 0.840 171 G HN 1.288 nan 8.290 nan 0.000 0.479 172 F N -1.020 118.707 119.950 -0.372 0.000 2.626 172 F HA 0.880 5.407 4.527 -0.000 0.000 0.311 172 F C -0.687 175.186 175.800 0.122 0.000 1.088 172 F CA -1.469 56.455 58.000 -0.126 0.000 0.949 172 F CB 1.395 40.336 39.000 -0.099 0.000 1.322 172 F HN 0.506 nan 8.300 nan 0.000 0.461 173 E N 0.889 121.206 120.200 0.195 0.000 2.235 173 E HA 0.605 4.955 4.350 -0.000 0.000 0.265 173 E C -0.882 175.781 176.600 0.104 0.000 0.940 173 E CA -1.003 55.442 56.400 0.076 0.000 0.819 173 E CB 2.245 32.015 29.700 0.116 0.000 1.206 173 E HN 0.801 nan 8.360 nan 0.000 0.409 181 K N 0.795 121.246 120.400 0.085 0.000 2.098 181 K HA 0.492 4.812 4.320 -0.000 0.000 0.258 181 K C -1.028 175.593 176.600 0.035 0.000 0.973 181 K CA -0.485 55.790 56.287 -0.021 0.000 0.898 181 K CB 1.199 33.609 32.500 -0.150 0.000 1.057 181 K HN 0.238 nan 8.250 nan 0.000 0.447 182 Y N -2.271 117.991 120.300 -0.065 0.000 2.624 182 Y HA 0.462 5.012 4.550 -0.000 0.000 0.334 182 Y C -1.915 173.952 175.900 -0.054 0.000 1.155 182 Y CA -1.670 56.419 58.100 -0.018 0.000 1.046 182 Y CB 0.562 39.087 38.460 0.109 0.000 1.316 182 Y HN 0.519 nan 8.280 nan 0.000 0.457 183 W N 3.019 124.558 121.300 0.398 0.000 2.390 183 W HA 0.617 5.277 4.660 0.000 0.000 0.312 183 W C -0.663 176.119 176.519 0.439 0.000 1.123 183 W CA -0.835 56.715 57.345 0.340 0.000 1.202 183 W CB 1.633 31.241 29.460 0.248 0.000 1.251 183 W HN 0.487 nan 8.180 nan 0.000 0.511 184 L N 4.609 126.215 121.223 0.639 0.000 2.325 184 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 184 L C -0.591 176.565 176.870 0.475 0.000 1.089 184 L CA -0.370 54.785 54.840 0.525 0.000 0.836 184 L CB 0.179 42.483 42.059 0.408 0.000 1.184 184 L HN 0.170 nan 8.230 nan 0.000 0.444 185 V N 5.495 125.664 119.914 0.425 0.000 2.448 185 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 185 V C 0.063 176.223 176.094 0.110 0.000 1.025 185 V CA -0.845 61.617 62.300 0.270 0.000 0.859 185 V CB 1.929 33.873 31.823 0.201 0.000 0.988 185 V HN 0.601 nan 8.190 nan 0.000 0.431 186 K N 4.042 124.379 120.400 -0.106 0.000 2.211 186 K HA 0.352 4.672 4.320 -0.000 0.000 0.275 186 K C -0.304 176.098 176.600 -0.330 0.000 1.024 186 K CA -0.421 55.527 56.287 -0.566 0.000 0.887 186 K CB 0.825 33.058 32.500 -0.444 0.000 1.084 186 K HN 0.716 nan 8.250 nan 0.000 0.463 187 N N 0.626 119.118 118.700 -0.346 0.000 2.604 187 N HA 0.220 4.960 4.740 -0.000 0.000 0.297 187 N C -0.681 174.636 175.510 -0.321 0.000 1.266 187 N CA -0.416 52.407 53.050 -0.378 0.000 0.961 187 N CB 1.412 39.542 38.487 -0.595 0.000 1.166 187 N HN 0.555 nan 8.380 nan 0.000 0.601 188 S N -0.581 114.904 115.700 -0.358 0.000 2.740 188 S HA 0.292 4.762 4.470 -0.000 0.000 0.244 188 S C -0.683 173.870 174.600 -0.078 0.000 1.101 188 S CA -0.668 57.363 58.200 -0.281 0.000 1.123 188 S CB -0.564 62.387 63.200 -0.414 0.000 1.012 188 S HN 0.520 nan 8.310 nan 0.000 0.491 189 W N 2.188 123.295 121.300 -0.322 0.000 2.693 189 W HA 0.635 5.295 4.660 0.000 0.000 0.415 189 W C 1.070 177.516 176.519 -0.123 0.000 0.932 189 W CA -0.567 56.600 57.345 -0.297 0.000 2.200 189 W CB -0.171 28.980 29.460 -0.514 0.000 1.188 189 W HN 0.771 nan 8.180 nan 0.000 0.665 190 G N 1.513 110.374 108.800 0.101 0.000 2.814 190 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.677 190 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.677 190 G C 0.599 175.611 174.900 0.187 0.000 1.429 190 G CA -0.184 44.982 45.100 0.111 0.000 0.868 190 G HN 0.372 nan 8.290 nan 0.000 0.553 191 E N -0.271 120.024 120.200 0.159 0.000 2.476 191 E HA 0.140 4.490 4.350 -0.000 0.000 0.191 191 E C 0.844 177.548 176.600 0.172 0.000 1.064 191 E CA 0.566 57.075 56.400 0.181 0.000 0.866 191 E CB 0.304 30.090 29.700 0.143 0.000 0.952 191 E HN 0.449 nan 8.360 nan 0.000 0.492 192 E N 0.265 120.574 120.200 0.182 0.000 2.463 192 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 192 E C -0.700 176.022 176.600 0.203 0.000 1.041 192 E CA 0.024 56.511 56.400 0.145 0.000 0.879 192 E CB -0.048 29.717 29.700 0.108 0.000 0.997 192 E HN 0.364 nan 8.360 nan 0.000 0.478 193 W N 1.010 122.361 121.300 0.085 0.000 2.606 193 W HA 0.452 5.112 4.660 -0.000 0.000 0.332 193 W C 0.929 177.508 176.519 0.099 0.000 1.052 193 W CA 0.425 57.837 57.345 0.111 0.000 1.223 193 W CB 0.927 30.512 29.460 0.208 0.000 1.383 193 W HN 0.247 nan 8.180 nan 0.000 0.524 194 G N 4.044 112.264 108.800 -0.967 0.000 2.582 194 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.288 194 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.288 194 G C -0.092 174.608 174.900 -0.333 0.000 1.247 194 G CA 0.594 45.150 45.100 -0.906 0.000 0.972 194 G HN 0.733 nan 8.290 nan 0.000 0.557 195 M N 2.101 121.648 119.600 -0.087 0.000 3.176 195 M HA 0.430 4.910 4.480 -0.000 0.000 0.284 195 M C 1.346 177.735 176.300 0.147 0.000 1.392 195 M CA 0.900 56.208 55.300 0.013 0.000 1.520 195 M CB 0.177 32.812 32.600 0.058 0.000 1.100 195 M HN 2.049 nan 8.290 nan 0.000 0.555 196 G N 0.898 109.770 108.800 0.121 0.000 2.225 196 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.267 196 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.267 196 G C 0.750 175.833 174.900 0.305 0.000 1.024 196 G CA 0.446 45.657 45.100 0.185 0.000 0.784 196 G HN 1.132 nan 8.290 nan 0.000 0.507 197 G N -2.895 106.111 108.800 0.344 0.000 2.176 197 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.232 197 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.232 197 G C 0.230 175.309 174.900 0.298 0.000 0.986 197 G CA 0.619 45.940 45.100 0.369 0.000 0.643 197 G HN 1.212 nan 8.290 nan 0.000 0.522 198 Y N -0.944 119.529 120.300 0.288 0.000 2.496 198 Y HA 0.752 5.302 4.550 0.000 0.000 0.331 198 Y C 0.332 176.392 175.900 0.267 0.000 1.140 198 Y CA -0.561 57.695 58.100 0.259 0.000 1.166 198 Y CB 2.313 40.870 38.460 0.162 0.000 1.249 198 Y HN 0.396 nan 8.280 nan 0.000 0.479 199 V N 2.274 122.406 119.914 0.363 0.000 2.888 199 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 199 V C -1.604 174.597 176.094 0.177 0.000 1.114 199 V CA -1.154 61.216 62.300 0.116 0.000 0.940 199 V CB 2.055 33.764 31.823 -0.191 0.000 1.021 199 V HN 0.735 nan 8.190 nan 0.000 0.426 200 K N 7.120 127.600 120.400 0.132 0.000 2.300 200 K HA 0.498 4.818 4.320 -0.000 0.000 0.264 200 K C -0.515 176.263 176.600 0.297 0.000 1.083 200 K CA -0.522 55.876 56.287 0.186 0.000 0.958 200 K CB 0.956 33.366 32.500 -0.150 0.000 1.318 200 K HN 0.565 nan 8.250 nan 0.000 0.448 201 M N 1.864 121.717 119.600 0.421 0.000 2.233 201 M HA 0.159 4.639 4.480 -0.000 0.000 0.350 201 M C 0.496 177.131 176.300 0.558 0.000 1.176 201 M CA -0.439 55.168 55.300 0.512 0.000 1.150 201 M CB 0.763 33.663 32.600 0.501 0.000 1.530 201 M HN 0.566 nan 8.290 nan 0.000 0.459 202 A N 3.976 127.114 122.820 0.530 0.000 2.545 202 A HA 0.092 4.412 4.320 -0.000 0.000 0.253 202 A C 0.301 178.124 177.584 0.399 0.000 1.074 202 A CA 0.204 52.479 52.037 0.397 0.000 0.760 202 A CB -0.270 18.923 19.000 0.321 0.000 1.005 202 A HN 0.793 nan 8.150 nan 0.000 0.506 203 K N 2.436 122.927 120.400 0.152 0.000 2.164 203 K HA 0.350 4.670 4.320 -0.000 0.000 0.258 203 K C -0.714 175.874 176.600 -0.018 0.000 0.951 203 K CA -0.474 55.768 56.287 -0.075 0.000 0.844 203 K CB 0.596 32.601 32.500 -0.825 0.000 1.099 203 K HN 0.716 nan 8.250 nan 0.000 0.435 204 D N 2.568 123.013 120.400 0.075 0.000 2.800 204 D HA -0.145 4.495 4.640 -0.000 0.000 0.232 204 D C -0.635 175.707 176.300 0.072 0.000 1.137 204 D CA 0.558 54.587 54.000 0.049 0.000 0.718 204 D CB -0.297 40.468 40.800 -0.059 0.000 1.084 204 D HN 0.576 nan 8.370 nan 0.000 0.432 205 R N 0.264 120.852 120.500 0.147 0.000 2.997 205 R HA 0.227 4.567 4.340 -0.000 0.000 0.358 205 R C 0.384 176.798 176.300 0.191 0.000 1.191 205 R CA -0.507 55.680 56.100 0.146 0.000 1.113 205 R CB 0.105 30.511 30.300 0.176 0.000 1.433 205 R HN 0.238 nan 8.270 nan 0.000 0.584 206 R N 0.785 121.374 120.500 0.149 0.000 3.322 206 R HA -0.210 4.130 4.340 -0.000 0.000 0.266 206 R C -0.337 176.059 176.300 0.159 0.000 1.072 206 R CA 0.559 56.740 56.100 0.135 0.000 0.715 206 R CB -1.946 28.427 30.300 0.121 0.000 1.199 206 R HN 0.491 nan 8.270 nan 0.000 0.421 207 N N 0.565 119.375 118.700 0.184 0.000 2.696 207 N HA -0.232 4.508 4.740 -0.000 0.000 0.256 207 N C -0.433 175.184 175.510 0.179 0.000 1.031 207 N CA 1.357 54.510 53.050 0.171 0.000 0.730 207 N CB -0.600 37.944 38.487 0.094 0.000 0.894 207 N HN 0.567 nan 8.380 nan 0.000 0.544 208 H N 0.984 120.140 119.070 0.144 0.000 3.125 208 H HA 0.118 4.674 4.556 -0.000 0.000 0.310 208 H C 1.251 176.609 175.328 0.050 0.000 0.980 208 H CA 1.253 57.357 56.048 0.094 0.000 1.422 208 H CB 0.007 29.869 29.762 0.166 0.000 1.432 208 H HN 0.481 nan 8.280 nan 0.000 0.577 209 c N 2.835 121.182 118.600 -0.422 0.000 4.252 209 c HA -0.186 4.384 4.570 -0.000 0.000 0.285 209 c C 1.614 175.611 174.090 -0.155 0.000 1.466 209 c CA 1.228 57.357 56.329 -0.333 0.000 1.946 209 c CB -2.355 39.929 42.510 -0.376 0.000 1.366 209 c HN 1.494 nan 8.230 nan 0.000 0.783 210 G N -0.163 108.586 108.800 -0.085 0.000 2.246 210 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.273 210 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.273 210 G C 0.254 175.095 174.900 -0.099 0.000 1.055 210 G CA 0.489 45.550 45.100 -0.065 0.000 0.851 210 G HN 0.981 nan 8.290 nan 0.000 0.500 211 I N -0.926 119.574 120.570 -0.118 0.000 2.264 211 I HA 0.050 4.220 4.170 -0.000 0.000 0.248 211 I C 2.622 178.584 176.117 -0.258 0.000 1.111 211 I CA 2.187 63.348 61.300 -0.233 0.000 1.382 211 I CB -0.611 37.133 38.000 -0.427 0.000 1.060 211 I HN 0.489 nan 8.210 nan 0.000 0.418 212 A N -0.542 122.165 122.820 -0.189 0.000 2.379 212 A HA 0.266 4.586 4.320 -0.000 0.000 0.236 212 A C 2.100 179.642 177.584 -0.071 0.000 1.272 212 A CA 0.252 52.203 52.037 -0.144 0.000 0.886 212 A CB -0.492 18.453 19.000 -0.092 0.000 0.962 212 A HN 0.314 nan 8.150 nan 0.000 0.504 213 S N -0.124 115.535 115.700 -0.068 0.000 2.414 213 S HA 0.233 4.703 4.470 -0.000 0.000 0.227 213 S C 1.161 175.736 174.600 -0.042 0.000 1.022 213 S CA 0.919 59.093 58.200 -0.044 0.000 0.958 213 S CB 0.143 63.316 63.200 -0.045 0.000 0.797 213 S HN 0.833 nan 8.310 nan 0.000 0.493 214 A N 0.911 123.696 122.820 -0.058 0.000 3.308 214 A HA 0.751 5.071 4.320 -0.000 0.000 0.275 214 A C -0.087 177.475 177.584 -0.037 0.000 0.950 214 A CA -0.462 51.547 52.037 -0.047 0.000 0.987 214 A CB 0.084 19.041 19.000 -0.071 0.000 1.146 214 A HN 0.315 nan 8.150 nan 0.000 0.488 215 A N 0.984 123.794 122.820 -0.017 0.000 2.301 215 A HA 0.872 5.192 4.320 -0.000 0.000 0.312 215 A C 0.395 178.029 177.584 0.084 0.000 1.182 215 A CA 0.317 52.361 52.037 0.012 0.000 0.826 215 A CB 0.472 19.461 19.000 -0.020 0.000 1.134 215 A HN 1.773 nan 8.150 nan 0.000 0.501 216 S N 0.512 116.300 115.700 0.147 0.000 2.611 216 S HA 0.817 5.287 4.470 -0.000 0.000 0.268 216 S C -0.988 173.780 174.600 0.279 0.000 1.156 216 S CA -0.493 57.818 58.200 0.185 0.000 0.817 216 S CB 0.887 64.219 63.200 0.220 0.000 1.122 216 S HN 1.836 nan 8.310 nan 0.000 0.466 217 Y N -2.060 118.290 120.300 0.082 0.000 2.609 217 Y HA 0.901 5.451 4.550 -0.000 0.000 0.336 217 Y C -3.418 172.254 175.900 -0.379 0.000 1.129 217 Y CA -2.343 55.684 58.100 -0.122 0.000 1.040 217 Y CB 1.100 39.524 38.460 -0.061 0.000 1.310 217 Y HN 0.615 nan 8.280 nan 0.000 0.460 218 P HA 0.258 nan 4.420 nan 0.000 0.287 218 P C -0.885 176.364 177.300 -0.085 0.000 1.270 218 P CA -0.425 62.349 63.100 -0.544 0.000 0.844 218 P CB 2.020 33.217 31.700 -0.838 0.000 1.068 219 T N -0.662 113.855 114.554 -0.062 0.000 2.770 219 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 219 T C 0.470 175.168 174.700 -0.002 0.000 0.997 219 T CA -0.587 61.524 62.100 0.019 0.000 0.949 219 T CB 0.065 68.935 68.868 0.002 0.000 0.941 219 T HN 0.340 nan 8.240 nan 0.000 0.457 220 V N 0.000 119.916 119.914 0.004 0.000 2.409 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 220 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 220 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556