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 3fmv_1_E DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NXNRSXEAHN FLAKKGFNVR SYGTGERVKL PGXAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHX LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVXHXE SXESVDNRPV HVLNVDVVDN AEDALXGAFV DATA SEQUENCE ITDXINXXAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.671 176.600 0.119 0.000 0.988 6 K CA 0.000 56.333 56.287 0.076 0.000 0.838 6 K CB 0.000 32.527 32.500 0.045 0.000 1.064 7 L N -1.841 119.485 121.223 0.171 0.000 2.612 7 L HA 0.788 5.126 4.340 -0.003 0.000 0.256 7 L C -1.178 175.820 176.870 0.213 0.000 0.949 7 L CA -1.032 53.914 54.840 0.177 0.000 0.867 7 L CB 1.723 43.881 42.059 0.164 0.000 1.417 7 L HN 0.085 nan 8.230 nan 0.000 0.414 8 A N 2.499 125.462 122.820 0.238 0.000 2.438 8 A HA 0.614 4.932 4.320 -0.003 0.000 0.280 8 A C -0.176 177.628 177.584 0.366 0.000 1.160 8 A CA -0.095 52.164 52.037 0.370 0.000 0.821 8 A CB -0.070 19.181 19.000 0.418 0.000 1.101 8 A HN 0.564 nan 8.150 nan 0.000 0.515 9 V N 1.322 121.349 119.914 0.188 0.000 2.960 9 V HA 0.889 5.007 4.120 -0.003 0.000 0.315 9 V C 0.259 176.138 176.094 -0.358 0.000 1.087 9 V CA -0.097 62.169 62.300 -0.056 0.000 0.982 9 V CB 1.877 33.624 31.823 -0.126 0.000 1.039 9 V HN 1.360 nan 8.190 nan 0.000 0.437 10 A N 2.355 124.886 122.820 -0.482 0.000 2.491 10 A HA 0.781 5.099 4.320 -0.003 0.000 0.293 10 A C -1.308 176.106 177.584 -0.283 0.000 1.047 10 A CA -0.432 51.261 52.037 -0.573 0.000 0.735 10 A CB 1.606 19.903 19.000 -1.173 0.000 1.281 10 A HN 0.656 nan 8.150 nan 0.000 0.398 11 V N 1.645 121.443 119.914 -0.193 0.000 2.532 11 V HA 0.727 4.845 4.120 -0.003 0.000 0.295 11 V C -0.223 175.845 176.094 -0.044 0.000 1.041 11 V CA -0.553 61.681 62.300 -0.110 0.000 0.926 11 V CB 1.586 33.362 31.823 -0.079 0.000 0.992 11 V HN 0.744 nan 8.190 nan 0.000 0.457 12 V N 3.069 122.956 119.914 -0.044 0.000 2.668 12 V HA 0.497 4.615 4.120 -0.003 0.000 0.304 12 V C 0.033 176.127 176.094 -0.002 0.000 1.071 12 V CA -0.476 61.818 62.300 -0.010 0.000 0.894 12 V CB 1.650 33.404 31.823 -0.115 0.000 1.008 12 V HN 1.223 nan 8.190 nan 0.000 0.425 13 C N 2.048 121.380 119.300 0.053 0.000 3.319 13 C HA 0.679 5.137 4.460 -0.003 0.000 0.344 13 C C 1.789 176.839 174.990 0.100 0.000 3.068 13 C CA 0.011 59.065 59.018 0.060 0.000 1.790 13 C CB 1.216 28.991 27.740 0.059 0.000 3.186 13 C HN 0.672 nan 8.230 nan 0.000 0.483 14 S N -0.534 115.236 115.700 0.117 0.000 2.503 14 S HA 0.172 4.640 4.470 -0.003 0.000 0.215 14 S C 1.463 176.217 174.600 0.256 0.000 1.003 14 S CA 0.779 59.075 58.200 0.160 0.000 0.910 14 S CB -0.166 63.104 63.200 0.117 0.000 0.790 14 S HN 0.784 nan 8.310 nan 0.000 0.514 15 S N 0.793 116.620 115.700 0.211 0.000 2.787 15 S HA 0.288 4.756 4.470 -0.003 0.000 0.255 15 S C 0.099 174.802 174.600 0.171 0.000 1.051 15 S CA -0.514 57.779 58.200 0.154 0.000 1.124 15 S CB 0.031 63.254 63.200 0.037 0.000 1.104 15 S HN 0.655 nan 8.310 nan 0.000 0.623 19 R N 1.463 121.958 120.500 -0.008 0.000 2.196 19 R HA -0.175 4.163 4.340 -0.003 0.000 0.244 19 R C 1.180 177.471 176.300 -0.014 0.000 1.121 19 R CA 2.291 58.381 56.100 -0.017 0.000 0.930 19 R CB -1.056 29.239 30.300 -0.008 0.000 0.890 19 R HN 0.536 nan 8.270 nan 0.000 0.435 23 A N 0.981 123.765 122.820 -0.061 0.000 1.855 23 A HA -0.163 4.155 4.320 -0.003 0.000 0.215 23 A C 2.069 179.696 177.584 0.072 0.000 1.191 23 A CA 1.860 53.863 52.037 -0.057 0.000 0.613 23 A CB -1.125 17.832 19.000 -0.070 0.000 0.829 23 A HN 0.488 nan 8.150 nan 0.000 0.442 24 H N 0.786 119.833 119.070 -0.038 0.000 2.466 24 H HA -0.178 4.376 4.556 -0.003 0.000 0.297 24 H C 1.723 177.063 175.328 0.020 0.000 1.113 24 H CA 1.780 57.814 56.048 -0.024 0.000 1.273 24 H CB -0.493 29.238 29.762 -0.051 0.000 1.371 24 H HN 0.754 nan 8.280 nan 0.000 0.528 25 N N -1.174 117.670 118.700 0.241 0.000 2.124 25 N HA -0.140 4.598 4.740 -0.003 0.000 0.189 25 N C 1.665 177.314 175.510 0.231 0.000 1.050 25 N CA 0.809 53.977 53.050 0.197 0.000 0.848 25 N CB -0.171 38.415 38.487 0.165 0.000 1.027 25 N HN 0.072 nan 8.380 nan 0.000 0.435 26 F N 1.620 121.549 119.950 -0.034 0.000 2.154 26 F HA -0.133 4.392 4.527 -0.003 0.000 0.301 26 F C 2.179 177.987 175.800 0.013 0.000 1.087 26 F CA 0.954 58.917 58.000 -0.062 0.000 1.274 26 F CB -0.550 38.353 39.000 -0.162 0.000 1.009 26 F HN 0.141 nan 8.300 nan 0.000 0.485 27 L N -1.082 120.277 121.223 0.227 0.000 2.093 27 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 27 L C 2.674 179.684 176.870 0.233 0.000 1.085 27 L CA 1.081 56.040 54.840 0.198 0.000 0.755 27 L CB -0.998 41.088 42.059 0.044 0.000 0.904 27 L HN 0.127 nan 8.230 nan 0.000 0.435 28 A N 0.133 123.054 122.820 0.168 0.000 1.877 28 A HA -0.238 4.080 4.320 -0.003 0.000 0.216 28 A C 2.300 179.933 177.584 0.081 0.000 1.186 28 A CA 1.729 53.847 52.037 0.134 0.000 0.620 28 A CB -0.414 18.684 19.000 0.162 0.000 0.822 28 A HN 0.255 nan 8.150 nan 0.000 0.443 29 K N -0.902 119.523 120.400 0.042 0.000 2.281 29 K HA -0.139 4.179 4.320 -0.003 0.000 0.203 29 K C 1.610 178.195 176.600 -0.025 0.000 1.046 29 K CA 1.489 57.758 56.287 -0.031 0.000 0.938 29 K CB -0.027 32.393 32.500 -0.132 0.000 0.737 29 K HN 0.193 nan 8.250 nan 0.000 0.458 30 K N -0.815 119.607 120.400 0.037 0.000 2.444 30 K HA 0.066 4.384 4.320 -0.003 0.000 0.193 30 K C 0.448 176.973 176.600 -0.124 0.000 1.024 30 K CA 0.606 56.904 56.287 0.018 0.000 1.077 30 K CB 0.689 33.309 32.500 0.201 0.000 0.833 30 K HN 0.263 nan 8.250 nan 0.000 0.517 31 G N 0.125 108.884 108.800 -0.069 0.000 2.137 31 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.237 31 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.237 31 G C -0.183 174.606 174.900 -0.186 0.000 1.002 31 G CA -0.232 44.790 45.100 -0.131 0.000 0.702 31 G HN 0.163 nan 8.290 nan 0.000 0.515 32 F N 0.539 120.492 119.950 0.004 0.000 2.371 32 F HA 0.376 4.901 4.527 -0.004 0.000 0.329 32 F C 1.065 176.868 175.800 0.004 0.000 1.107 32 F CA -0.683 57.319 58.000 0.005 0.000 1.137 32 F CB 0.918 39.915 39.000 -0.005 0.000 1.214 32 F HN 0.108 nan 8.300 nan 0.000 0.536 33 N N 2.104 120.944 118.700 0.232 0.000 2.448 33 N HA 0.270 5.008 4.740 -0.003 0.000 0.250 33 N C -1.335 174.251 175.510 0.127 0.000 1.136 33 N CA -0.161 52.981 53.050 0.153 0.000 0.953 33 N CB 0.434 39.015 38.487 0.157 0.000 1.251 33 N HN 0.404 nan 8.380 nan 0.000 0.502 34 V N 3.933 123.863 119.914 0.028 0.000 2.769 34 V HA 0.632 4.750 4.120 -0.003 0.000 0.312 34 V C -0.770 175.145 176.094 -0.298 0.000 1.058 34 V CA -0.571 61.634 62.300 -0.159 0.000 0.952 34 V CB 1.700 33.361 31.823 -0.271 0.000 1.019 34 V HN 0.657 nan 8.190 nan 0.000 0.445 35 R N 2.997 123.259 120.500 -0.397 0.000 2.604 35 R HA 0.552 4.890 4.340 -0.003 0.000 0.270 35 R C -1.473 174.551 176.300 -0.460 0.000 1.052 35 R CA -0.515 55.371 56.100 -0.357 0.000 0.902 35 R CB 2.291 32.601 30.300 0.017 0.000 1.233 35 R HN 0.830 nan 8.270 nan 0.000 0.455 36 S N 1.298 116.777 115.700 -0.368 0.000 2.521 36 S HA 0.747 5.215 4.470 -0.003 0.000 0.295 36 S C -1.079 173.242 174.600 -0.464 0.000 1.098 36 S CA -0.696 57.377 58.200 -0.211 0.000 0.999 36 S CB 1.260 64.577 63.200 0.195 0.000 1.034 36 S HN 0.498 nan 8.310 nan 0.000 0.483 37 Y N 0.335 120.721 120.300 0.144 0.000 2.665 37 Y HA 0.831 5.379 4.550 -0.003 0.000 0.336 37 Y C 0.710 176.705 175.900 0.159 0.000 1.085 37 Y CA -0.790 57.419 58.100 0.182 0.000 1.096 37 Y CB 1.920 40.535 38.460 0.258 0.000 1.301 37 Y HN 1.049 nan 8.280 nan 0.000 0.493 38 G N -0.960 108.056 108.800 0.361 0.000 2.519 38 G HA2 0.479 4.437 3.960 -0.003 0.000 0.307 38 G HA3 0.479 4.437 3.960 -0.003 0.000 0.307 38 G C -0.165 174.816 174.900 0.135 0.000 1.266 38 G CA -0.575 44.714 45.100 0.315 0.000 0.970 38 G HN 0.690 nan 8.290 nan 0.000 0.481 39 T N -1.462 113.165 114.554 0.121 0.000 3.044 39 T HA 0.373 4.721 4.350 -0.003 0.000 0.260 39 T C 1.204 175.954 174.700 0.083 0.000 1.019 39 T CA 0.512 62.639 62.100 0.045 0.000 0.921 39 T CB 0.350 69.228 68.868 0.016 0.000 1.053 39 T HN 0.784 nan 8.240 nan 0.000 0.533 40 G N 0.821 109.752 108.800 0.217 0.000 2.683 40 G HA2 0.304 4.262 3.960 -0.003 0.000 0.260 40 G HA3 0.304 4.262 3.960 -0.003 0.000 0.260 40 G C 0.681 175.764 174.900 0.304 0.000 1.238 40 G CA -0.438 44.817 45.100 0.257 0.000 0.934 40 G HN 0.157 nan 8.290 nan 0.000 0.534 41 E N 0.147 120.497 120.200 0.250 0.000 2.046 41 E HA -0.012 4.336 4.350 -0.003 0.000 0.190 41 E C 0.795 177.619 176.600 0.374 0.000 0.982 41 E CA 0.975 57.509 56.400 0.224 0.000 0.800 41 E CB 0.123 29.904 29.700 0.135 0.000 0.756 41 E HN 0.430 nan 8.360 nan 0.000 0.449 42 R N -0.733 119.952 120.500 0.308 0.000 2.808 42 R HA 0.436 4.774 4.340 -0.003 0.000 0.272 42 R C -0.916 175.273 176.300 -0.185 0.000 0.995 42 R CA -0.671 55.509 56.100 0.135 0.000 0.917 42 R CB 2.002 32.338 30.300 0.060 0.000 1.217 42 R HN -0.208 nan 8.270 nan 0.000 0.471 43 V N 2.901 122.465 119.914 -0.582 0.000 2.415 43 V HA 0.153 4.271 4.120 -0.003 0.000 0.267 43 V C -0.202 175.828 176.094 -0.108 0.000 1.042 43 V CA 0.094 62.080 62.300 -0.525 0.000 1.000 43 V CB -0.034 31.421 31.823 -0.614 0.000 1.015 43 V HN 0.681 nan 8.190 nan 0.000 0.478 44 K N 5.207 125.586 120.400 -0.035 0.000 2.316 44 K HA 0.854 5.172 4.320 -0.003 0.000 0.251 44 K C -1.627 175.017 176.600 0.073 0.000 0.934 44 K CA -0.944 55.375 56.287 0.052 0.000 0.802 44 K CB 2.097 34.619 32.500 0.036 0.000 1.171 44 K HN 0.259 nan 8.250 nan 0.000 0.426 45 L N 1.885 123.177 121.223 0.116 0.000 2.279 45 L HA 0.631 4.969 4.340 -0.003 0.000 0.262 45 L C -2.388 174.560 176.870 0.130 0.000 1.019 45 L CA -2.344 52.561 54.840 0.108 0.000 0.823 45 L CB 1.135 43.252 42.059 0.096 0.000 1.358 45 L HN 0.719 nan 8.230 nan 0.000 0.432 46 P HA 0.283 nan 4.420 nan 0.000 0.274 46 P C -0.641 176.838 177.300 0.299 0.000 1.237 46 P CA -0.166 63.061 63.100 0.212 0.000 0.793 46 P CB 1.110 32.944 31.700 0.222 0.000 0.977 50 F N 1.055 121.045 119.950 0.067 0.000 2.722 50 F HA 0.166 4.691 4.527 -0.003 0.000 0.298 50 F C 0.534 176.365 175.800 0.051 0.000 1.175 50 F CA 0.853 58.895 58.000 0.071 0.000 1.462 50 F CB 0.105 39.143 39.000 0.063 0.000 1.111 50 F HN 0.405 nan 8.300 nan 0.000 0.592 51 D N 0.157 120.283 120.400 -0.457 0.000 2.957 51 D HA 0.234 4.872 4.640 -0.003 0.000 0.352 51 D C -0.397 175.787 176.300 -0.193 0.000 1.352 51 D CA -0.307 53.436 54.000 -0.428 0.000 0.831 51 D CB 0.433 40.843 40.800 -0.649 0.000 1.147 51 D HN 0.230 nan 8.370 nan 0.000 0.467 52 K N 1.464 121.807 120.400 -0.095 0.000 3.118 52 K HA 0.169 4.487 4.320 -0.003 0.000 0.199 52 K C -2.957 173.643 176.600 -0.000 0.000 1.379 52 K CA -0.389 55.868 56.287 -0.051 0.000 0.742 52 K CB 0.671 33.141 32.500 -0.050 0.000 1.201 52 K HN 0.039 nan 8.250 nan 0.000 0.499 53 P HA 0.242 nan 4.420 nan 0.000 0.276 53 P C -0.795 176.516 177.300 0.018 0.000 1.261 53 P CA -0.515 62.616 63.100 0.051 0.000 0.800 53 P CB 0.743 32.476 31.700 0.055 0.000 1.066 54 N N -0.538 118.194 118.700 0.054 0.000 2.458 54 N HA 0.334 5.072 4.740 -0.003 0.000 0.270 54 N C -0.668 174.799 175.510 -0.072 0.000 1.102 54 N CA -0.290 52.754 53.050 -0.009 0.000 0.967 54 N CB 0.623 39.227 38.487 0.193 0.000 1.078 54 N HN 0.111 nan 8.380 nan 0.000 0.471 55 V N 2.882 122.585 119.914 -0.352 0.000 2.680 55 V HA 0.532 4.650 4.120 -0.003 0.000 0.309 55 V C -1.017 174.715 176.094 -0.603 0.000 1.052 55 V CA -0.661 61.480 62.300 -0.266 0.000 0.908 55 V CB 0.996 32.727 31.823 -0.152 0.000 1.001 55 V HN 0.543 nan 8.190 nan 0.000 0.431 56 Y N 0.269 120.516 120.300 -0.088 0.000 2.562 56 Y HA 0.413 4.961 4.550 -0.003 0.000 0.345 56 Y C 0.117 175.945 175.900 -0.119 0.000 1.045 56 Y CA -0.849 57.194 58.100 -0.094 0.000 1.028 56 Y CB 1.471 39.865 38.460 -0.110 0.000 1.297 56 Y HN 0.642 nan 8.280 nan 0.000 0.463 57 E N 1.312 121.561 120.200 0.082 0.000 2.404 57 E HA 0.055 4.403 4.350 -0.003 0.000 0.261 57 E C -0.363 176.263 176.600 0.043 0.000 1.074 57 E CA -0.120 56.323 56.400 0.072 0.000 0.917 57 E CB 0.501 30.252 29.700 0.084 0.000 0.965 57 E HN 0.684 nan 8.360 nan 0.000 0.433 58 F N 2.586 122.562 119.950 0.043 0.000 2.697 58 F HA 0.081 4.606 4.527 -0.003 0.000 0.298 58 F C 1.306 177.100 175.800 -0.008 0.000 1.308 58 F CA 1.003 59.017 58.000 0.024 0.000 1.447 58 F CB 0.054 39.080 39.000 0.043 0.000 1.082 58 F HN 0.569 nan 8.300 nan 0.000 0.517 59 G N -1.537 107.322 108.800 0.099 0.000 2.633 59 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.198 59 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.198 59 G C 0.506 175.382 174.900 -0.039 0.000 1.198 59 G CA 0.282 45.408 45.100 0.045 0.000 0.685 59 G HN 0.276 nan 8.290 nan 0.000 0.868 60 T N 1.566 116.097 114.554 -0.038 0.000 2.750 60 T HA 0.171 4.519 4.350 -0.003 0.000 0.277 60 T C 0.384 174.984 174.700 -0.167 0.000 0.996 60 T CA 0.009 62.072 62.100 -0.062 0.000 1.195 60 T CB 0.228 69.094 68.868 -0.003 0.000 0.963 60 T HN 0.301 nan 8.240 nan 0.000 0.516 61 K N 2.837 123.158 120.400 -0.132 0.000 2.542 61 K HA -0.041 4.277 4.320 -0.003 0.000 0.276 61 K C 0.527 177.014 176.600 -0.189 0.000 0.963 61 K CA -0.016 56.173 56.287 -0.164 0.000 0.975 61 K CB 0.143 32.611 32.500 -0.053 0.000 0.901 61 K HN 0.580 nan 8.250 nan 0.000 0.506 62 Y N 1.005 121.257 120.300 -0.080 0.000 2.224 62 Y HA -0.211 4.337 4.550 -0.003 0.000 0.289 62 Y C 2.467 178.307 175.900 -0.100 0.000 1.146 62 Y CA 1.578 59.606 58.100 -0.120 0.000 1.182 62 Y CB -0.229 38.156 38.460 -0.126 0.000 0.983 62 Y HN 0.742 nan 8.280 nan 0.000 0.524 63 E N 0.103 120.368 120.200 0.108 0.000 2.150 63 E HA -0.213 4.136 4.350 -0.003 0.000 0.193 63 E C 1.176 177.851 176.600 0.125 0.000 0.985 63 E CA 1.452 57.919 56.400 0.111 0.000 0.814 63 E CB -0.119 29.632 29.700 0.085 0.000 0.752 63 E HN 0.442 nan 8.360 nan 0.000 0.466 64 D N 0.683 121.108 120.400 0.041 0.000 2.137 64 D HA -0.039 4.599 4.640 -0.003 0.000 0.202 64 D C 2.226 178.515 176.300 -0.018 0.000 0.970 64 D CA 0.719 54.730 54.000 0.018 0.000 0.837 64 D CB -0.024 40.775 40.800 -0.002 0.000 0.981 64 D HN 0.302 nan 8.370 nan 0.000 0.475 65 I N 0.758 121.250 120.570 -0.130 0.000 2.208 65 I HA -0.322 3.846 4.170 -0.003 0.000 0.245 65 I C 2.445 178.508 176.117 -0.091 0.000 1.097 65 I CA 0.984 62.080 61.300 -0.340 0.000 1.363 65 I CB -0.426 37.212 38.000 -0.604 0.000 1.051 65 I HN 0.033 nan 8.210 nan 0.000 0.413 66 Y N 2.198 122.413 120.300 -0.141 0.000 2.014 66 Y HA -0.341 4.207 4.550 -0.003 0.000 0.270 66 Y C 2.836 178.710 175.900 -0.043 0.000 1.145 66 Y CA 1.940 59.992 58.100 -0.079 0.000 1.106 66 Y CB -0.836 37.595 38.460 -0.047 0.000 0.968 66 Y HN 0.003 nan 8.280 nan 0.000 0.484 67 R N 0.447 120.953 120.500 0.010 0.000 2.154 67 R HA -0.239 4.099 4.340 -0.003 0.000 0.248 67 R C 2.119 178.385 176.300 -0.056 0.000 1.155 67 R CA 2.088 58.115 56.100 -0.122 0.000 0.979 67 R CB -0.765 29.509 30.300 -0.044 0.000 0.869 67 R HN 0.618 nan 8.270 nan 0.000 0.452 68 D N -0.063 120.340 120.400 0.006 0.000 2.077 68 D HA -0.155 4.483 4.640 -0.003 0.000 0.197 68 D C 1.971 178.300 176.300 0.049 0.000 0.983 68 D CA 1.092 55.126 54.000 0.057 0.000 0.841 68 D CB 0.092 40.990 40.800 0.162 0.000 0.992 68 D HN 0.128 nan 8.370 nan 0.000 0.450 69 L N 1.549 122.778 121.223 0.010 0.000 2.043 69 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 69 L C 2.478 179.423 176.870 0.124 0.000 1.075 69 L CA 1.346 56.158 54.840 -0.046 0.000 0.752 69 L CB -1.712 40.118 42.059 -0.382 0.000 0.891 69 L HN 0.264 nan 8.230 nan 0.000 0.432 70 E N 0.618 120.841 120.200 0.038 0.000 2.033 70 E HA -0.229 4.119 4.350 -0.003 0.000 0.199 70 E C 2.082 178.695 176.600 0.020 0.000 1.011 70 E CA 1.972 58.363 56.400 -0.014 0.000 0.815 70 E CB -0.014 29.494 29.700 -0.320 0.000 0.755 70 E HN 0.563 nan 8.360 nan 0.000 0.451 71 S N -0.052 115.641 115.700 -0.012 0.000 2.584 71 S HA -0.039 4.429 4.470 -0.003 0.000 0.240 71 S C 1.260 175.892 174.600 0.053 0.000 0.975 71 S CA 0.547 58.753 58.200 0.009 0.000 0.949 71 S CB 0.152 63.349 63.200 -0.005 0.000 0.761 71 S HN 0.085 nan 8.310 nan 0.000 0.536 72 K N 0.941 121.407 120.400 0.110 0.000 3.169 72 K HA 0.219 4.537 4.320 -0.003 0.000 0.251 72 K C -0.597 176.099 176.600 0.160 0.000 0.992 72 K CA -0.513 55.859 56.287 0.142 0.000 1.643 72 K CB -0.214 32.413 32.500 0.212 0.000 2.979 72 K HN -0.025 nan 8.250 nan 0.000 0.905 73 D N 1.876 122.398 120.400 0.204 0.000 2.597 73 D HA -0.019 4.619 4.640 -0.003 0.000 0.228 73 D C 0.806 177.206 176.300 0.166 0.000 1.120 73 D CA 0.394 54.455 54.000 0.101 0.000 1.083 73 D CB 0.075 40.838 40.800 -0.062 0.000 1.116 73 D HN 0.282 nan 8.370 nan 0.000 0.487 74 K N 1.817 122.313 120.400 0.160 0.000 2.148 74 K HA -0.332 3.986 4.320 -0.003 0.000 0.213 74 K C 1.473 178.159 176.600 0.143 0.000 1.050 74 K CA 2.098 58.478 56.287 0.155 0.000 0.932 74 K CB -0.135 32.411 32.500 0.077 0.000 0.717 74 K HN 0.327 nan 8.250 nan 0.000 0.462 75 E N -0.225 120.030 120.200 0.092 0.000 1.996 75 E HA -0.185 4.163 4.350 -0.003 0.000 0.197 75 E C 1.767 178.402 176.600 0.058 0.000 1.002 75 E CA 1.812 58.254 56.400 0.070 0.000 0.840 75 E CB -0.819 28.913 29.700 0.054 0.000 0.786 75 E HN 0.333 nan 8.360 nan 0.000 0.469 76 F N -0.320 119.527 119.950 -0.172 0.000 2.076 76 F HA -0.374 4.151 4.527 -0.003 0.000 0.294 76 F C 1.794 177.413 175.800 -0.303 0.000 1.078 76 F CA 2.175 59.984 58.000 -0.318 0.000 1.247 76 F CB -0.344 38.304 39.000 -0.586 0.000 0.984 76 F HN 0.240 nan 8.300 nan 0.000 0.491 77 Y N -0.070 120.321 120.300 0.152 0.000 2.395 77 Y HA -0.068 4.480 4.550 -0.003 0.000 0.293 77 Y C 2.721 178.632 175.900 0.018 0.000 1.123 77 Y CA 1.200 59.330 58.100 0.051 0.000 1.227 77 Y CB -1.378 37.181 38.460 0.165 0.000 1.012 77 Y HN 0.209 nan 8.280 nan 0.000 0.552 78 T N -2.807 111.840 114.554 0.155 0.000 2.851 78 T HA -0.149 4.199 4.350 -0.003 0.000 0.262 78 T C 1.808 176.529 174.700 0.035 0.000 1.043 78 T CA 1.137 63.307 62.100 0.117 0.000 1.140 78 T CB -0.344 68.589 68.868 0.108 0.000 0.872 78 T HN 0.112 nan 8.240 nan 0.000 0.446 79 Q N 2.856 122.642 119.800 -0.025 0.000 2.029 79 Q HA -0.154 4.184 4.340 -0.003 0.000 0.209 79 Q C 1.804 177.739 176.000 -0.108 0.000 0.999 79 Q CA 2.180 57.937 55.803 -0.076 0.000 0.857 79 Q CB -0.521 28.142 28.738 -0.125 0.000 0.926 79 Q HN 0.862 nan 8.270 nan 0.000 0.415 80 N N -0.836 117.749 118.700 -0.191 0.000 2.471 80 N HA 0.073 4.812 4.740 -0.003 0.000 0.205 80 N C 0.619 176.095 175.510 -0.056 0.000 1.251 80 N CA 0.811 53.762 53.050 -0.165 0.000 0.843 80 N CB -0.217 38.097 38.487 -0.288 0.000 1.044 80 N HN 0.348 nan 8.380 nan 0.000 0.461 81 G N -0.074 108.718 108.800 -0.014 0.000 2.225 81 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.272 81 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.272 81 G C 0.816 175.749 174.900 0.056 0.000 0.996 81 G CA 0.638 45.755 45.100 0.027 0.000 0.710 81 G HN 0.396 nan 8.290 nan 0.000 0.522 82 L N -0.473 120.794 121.223 0.073 0.000 2.079 82 L HA -0.007 4.331 4.340 -0.003 0.000 0.210 82 L C 2.961 179.866 176.870 0.058 0.000 1.081 82 L CA 2.279 57.162 54.840 0.072 0.000 0.752 82 L CB -0.775 41.362 42.059 0.130 0.000 0.896 82 L HN 0.519 nan 8.230 nan 0.000 0.433 83 L N -1.586 119.708 121.223 0.119 0.000 2.156 83 L HA -0.144 4.195 4.340 -0.003 0.000 0.208 83 L C 1.788 178.632 176.870 -0.044 0.000 1.095 83 L CA 0.289 55.187 54.840 0.097 0.000 0.770 83 L CB -0.692 41.544 42.059 0.295 0.000 0.914 83 L HN 0.332 nan 8.230 nan 0.000 0.439 87 D N 1.258 121.389 120.400 -0.448 0.000 2.183 87 D HA -0.084 4.554 4.640 -0.003 0.000 0.205 87 D C 1.944 178.020 176.300 -0.373 0.000 0.962 87 D CA 0.991 54.693 54.000 -0.496 0.000 0.849 87 D CB 0.524 40.973 40.800 -0.585 0.000 0.978 87 D HN 0.194 nan 8.370 nan 0.000 0.488 88 R N 0.465 120.769 120.500 -0.326 0.000 2.073 88 R HA -0.065 4.273 4.340 -0.003 0.000 0.229 88 R C 1.574 177.687 176.300 -0.312 0.000 1.120 88 R CA 0.916 56.870 56.100 -0.243 0.000 0.967 88 R CB -0.050 30.179 30.300 -0.119 0.000 0.862 88 R HN 0.053 nan 8.270 nan 0.000 0.436 89 N N 1.402 119.825 118.700 -0.460 0.000 2.364 89 N HA -0.175 4.563 4.740 -0.003 0.000 0.183 89 N C 1.647 176.760 175.510 -0.663 0.000 1.022 89 N CA 1.316 53.902 53.050 -0.773 0.000 0.883 89 N CB -0.273 37.366 38.487 -1.413 0.000 0.965 89 N HN 0.472 nan 8.380 nan 0.000 0.438 90 R N 0.433 120.712 120.500 -0.369 0.000 2.299 90 R HA 0.174 4.512 4.340 -0.003 0.000 0.197 90 R C 1.571 177.824 176.300 -0.079 0.000 0.971 90 R CA 0.442 56.489 56.100 -0.089 0.000 1.030 90 R CB 0.017 30.287 30.300 -0.051 0.000 0.932 90 R HN 0.049 nan 8.270 nan 0.000 0.477 91 R N 0.422 120.836 120.500 -0.142 0.000 2.140 91 R HA 0.129 4.467 4.340 -0.003 0.000 0.213 91 R C 1.736 177.987 176.300 -0.081 0.000 1.059 91 R CA 0.675 56.715 56.100 -0.099 0.000 1.000 91 R CB 0.037 30.268 30.300 -0.114 0.000 0.910 91 R HN 0.160 nan 8.270 nan 0.000 0.455 92 I N 0.719 121.209 120.570 -0.132 0.000 2.330 92 I HA -0.026 4.142 4.170 -0.003 0.000 0.229 92 I C 1.068 177.154 176.117 -0.052 0.000 1.063 92 I CA 0.968 62.190 61.300 -0.131 0.000 1.367 92 I CB -1.031 36.773 38.000 -0.328 0.000 1.158 92 I HN 0.015 nan 8.210 nan 0.000 0.411 93 K N 0.655 121.027 120.400 -0.047 0.000 2.132 93 K HA 0.130 4.448 4.320 -0.003 0.000 0.241 93 K C 0.661 177.379 176.600 0.196 0.000 1.000 93 K CA -0.386 55.964 56.287 0.104 0.000 0.911 93 K CB 1.992 34.597 32.500 0.175 0.000 1.093 93 K HN -0.151 nan 8.250 nan 0.000 0.460 94 K N -0.051 120.436 120.400 0.146 0.000 2.262 94 K HA 0.070 4.388 4.320 -0.003 0.000 0.200 94 K C -0.499 176.117 176.600 0.027 0.000 1.049 94 K CA 0.615 56.965 56.287 0.106 0.000 0.979 94 K CB 0.022 32.547 32.500 0.042 0.000 0.773 94 K HN 0.672 nan 8.250 nan 0.000 0.474 95 C N -1.524 117.694 119.300 -0.136 0.000 3.283 95 C HA 0.474 4.932 4.460 -0.003 0.000 0.359 95 C C -2.948 171.739 174.990 -0.505 0.000 1.160 95 C CA -2.310 56.289 59.018 -0.698 0.000 1.232 95 C CB 1.388 28.905 27.740 -0.370 0.000 1.571 95 C HN 0.120 nan 8.230 nan 0.000 0.522 96 P HA 0.255 nan 4.420 nan 0.000 0.265 96 P C -0.631 176.787 177.300 0.197 0.000 1.193 96 P CA 1.113 64.170 63.100 -0.072 0.000 0.765 96 P CB 0.572 32.205 31.700 -0.112 0.000 0.823 97 E N 2.442 122.841 120.200 0.332 0.000 2.277 97 E HA 0.537 4.885 4.350 -0.003 0.000 0.266 97 E C -0.453 176.301 176.600 0.256 0.000 0.901 97 E CA -1.241 55.372 56.400 0.355 0.000 0.782 97 E CB 2.038 31.913 29.700 0.290 0.000 1.228 97 E HN 0.351 nan 8.360 nan 0.000 0.424 98 R N 1.349 121.735 120.500 -0.189 0.000 2.297 98 R HA 0.162 4.500 4.340 -0.003 0.000 0.308 98 R C 0.279 176.483 176.300 -0.160 0.000 1.029 98 R CA -0.305 55.423 56.100 -0.620 0.000 0.929 98 R CB 0.465 30.156 30.300 -1.016 0.000 1.046 98 R HN 0.633 nan 8.270 nan 0.000 0.461 99 F N 3.155 122.957 119.950 -0.246 0.000 2.025 99 F HA -0.291 4.234 4.527 -0.003 0.000 0.297 99 F C 1.744 177.245 175.800 -0.499 0.000 1.132 99 F CA 1.990 59.763 58.000 -0.377 0.000 1.191 99 F CB -0.040 38.804 39.000 -0.260 0.000 0.963 99 F HN 0.634 nan 8.300 nan 0.000 0.481 100 Q N 0.190 119.661 119.800 -0.549 0.000 2.182 100 Q HA -0.226 4.112 4.340 -0.003 0.000 0.213 100 Q C 0.546 176.234 176.000 -0.519 0.000 1.000 100 Q CA 2.006 57.244 55.803 -0.941 0.000 0.889 100 Q CB -0.652 27.838 28.738 -0.412 0.000 0.932 100 Q HN 0.438 nan 8.270 nan 0.000 0.415 101 D N 0.101 120.300 120.400 -0.335 0.000 3.110 101 D HA 0.112 4.750 4.640 -0.003 0.000 0.254 101 D C -0.569 175.605 176.300 -0.210 0.000 1.283 101 D CA 0.212 54.093 54.000 -0.198 0.000 0.944 101 D CB 0.204 40.931 40.800 -0.122 0.000 1.066 101 D HN -0.017 nan 8.370 nan 0.000 0.496 102 T N -0.257 114.105 114.554 -0.320 0.000 2.916 102 T HA 0.147 4.495 4.350 -0.003 0.000 0.298 102 T C 0.710 175.249 174.700 -0.268 0.000 1.031 102 T CA -0.637 61.292 62.100 -0.285 0.000 0.993 102 T CB 1.333 69.918 68.868 -0.471 0.000 1.045 102 T HN -0.246 nan 8.240 nan 0.000 0.454 103 K N 2.075 122.366 120.400 -0.182 0.000 2.400 103 K HA 0.188 4.506 4.320 -0.003 0.000 0.194 103 K C 0.640 177.076 176.600 -0.273 0.000 1.033 103 K CA 0.191 56.362 56.287 -0.193 0.000 1.021 103 K CB 0.228 32.649 32.500 -0.131 0.000 0.808 103 K HN 0.622 nan 8.250 nan 0.000 0.505 104 E N 1.826 121.854 120.200 -0.285 0.000 2.436 104 E HA -0.021 4.327 4.350 -0.003 0.000 0.262 104 E C 0.060 176.195 176.600 -0.775 0.000 1.063 104 E CA 0.535 56.673 56.400 -0.438 0.000 0.944 104 E CB 0.501 30.033 29.700 -0.280 0.000 0.950 104 E HN 0.135 nan 8.360 nan 0.000 0.444 105 Q N 1.033 120.244 119.800 -0.982 0.000 2.394 105 Q HA 0.556 4.894 4.340 -0.003 0.000 0.273 105 Q C -0.917 174.501 176.000 -0.969 0.000 1.089 105 Q CA -0.625 54.541 55.803 -1.062 0.000 0.812 105 Q CB 1.501 29.660 28.738 -0.964 0.000 1.353 105 Q HN 0.286 nan 8.270 nan 0.000 0.438 106 F N -0.329 119.817 119.950 0.327 0.000 2.640 106 F HA 0.332 4.857 4.527 -0.002 0.000 0.324 106 F C 0.685 176.694 175.800 0.347 0.000 1.077 106 F CA -0.854 57.334 58.000 0.313 0.000 0.965 106 F CB 1.252 40.415 39.000 0.273 0.000 1.351 106 F HN 0.441 nan 8.300 nan 0.000 0.487 107 D N 0.375 121.031 120.400 0.427 0.000 2.338 107 D HA 0.173 4.811 4.640 -0.003 0.000 0.208 107 D C 0.133 176.588 176.300 0.257 0.000 0.997 107 D CA 1.246 55.421 54.000 0.293 0.000 0.880 107 D CB 1.067 42.002 40.800 0.224 0.000 0.980 107 D HN 0.017 nan 8.370 nan 0.000 0.509 108 I N 1.526 122.230 120.570 0.223 0.000 2.534 108 I HA 0.309 4.477 4.170 -0.003 0.000 0.286 108 I C -0.788 175.371 176.117 0.070 0.000 1.094 108 I CA -0.775 60.597 61.300 0.120 0.000 1.055 108 I CB 1.754 39.755 38.000 0.003 0.000 1.225 108 I HN -0.281 nan 8.210 nan 0.000 0.435 109 I N 6.501 127.108 120.570 0.062 0.000 2.404 109 I HA 0.467 4.635 4.170 -0.003 0.000 0.293 109 I C -0.135 175.955 176.117 -0.044 0.000 0.992 109 I CA -0.578 60.714 61.300 -0.014 0.000 1.149 109 I CB 2.012 40.019 38.000 0.012 0.000 1.315 109 I HN 0.193 nan 8.210 nan 0.000 0.446 110 V N 4.407 124.268 119.914 -0.088 0.000 2.409 110 V HA 0.596 4.714 4.120 -0.003 0.000 0.291 110 V C 0.075 176.133 176.094 -0.060 0.000 1.020 110 V CA -0.734 61.527 62.300 -0.065 0.000 0.848 110 V CB 1.445 33.210 31.823 -0.097 0.000 0.990 110 V HN 0.807 nan 8.190 nan 0.000 0.430 111 T N 0.515 115.066 114.554 -0.005 0.000 2.867 111 T HA 0.517 4.865 4.350 -0.003 0.000 0.282 111 T C 0.597 175.300 174.700 0.005 0.000 1.000 111 T CA -0.289 61.811 62.100 -0.000 0.000 1.042 111 T CB 1.723 70.633 68.868 0.071 0.000 0.973 111 T HN 0.782 nan 8.240 nan 0.000 0.465 112 V N -1.473 118.440 119.914 -0.001 0.000 3.514 112 V HA 0.458 4.576 4.120 -0.003 0.000 0.301 112 V C 0.223 176.320 176.094 0.006 0.000 1.346 112 V CA 0.019 62.317 62.300 -0.003 0.000 1.156 112 V CB -1.595 30.224 31.823 -0.006 0.000 1.029 112 V HN 1.098 nan 8.190 nan 0.000 0.428 113 E N -0.216 119.995 120.200 0.018 0.000 2.451 113 E HA 0.161 4.509 4.350 -0.003 0.000 0.295 113 E C 0.366 176.992 176.600 0.043 0.000 0.966 113 E CA -0.263 56.149 56.400 0.021 0.000 0.808 113 E CB 1.536 31.252 29.700 0.027 0.000 1.242 113 E HN 0.148 nan 8.360 nan 0.000 0.412 114 E N 2.681 122.893 120.200 0.019 0.000 2.097 114 E HA -0.292 4.056 4.350 -0.003 0.000 0.196 114 E C 1.669 178.336 176.600 0.112 0.000 1.000 114 E CA 1.540 57.962 56.400 0.037 0.000 0.804 114 E CB 0.191 29.878 29.700 -0.021 0.000 0.740 114 E HN 0.411 nan 8.360 nan 0.000 0.454 115 R N 0.186 120.729 120.500 0.071 0.000 2.091 115 R HA -0.141 4.197 4.340 -0.003 0.000 0.238 115 R C 2.165 178.509 176.300 0.074 0.000 1.136 115 R CA 1.588 57.729 56.100 0.069 0.000 0.959 115 R CB -0.704 29.627 30.300 0.052 0.000 0.856 115 R HN 0.131 nan 8.270 nan 0.000 0.437 116 V N -0.039 119.916 119.914 0.068 0.000 2.358 116 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 116 V C 1.912 178.024 176.094 0.030 0.000 1.047 116 V CA 1.875 64.197 62.300 0.037 0.000 1.035 116 V CB -0.820 31.016 31.823 0.023 0.000 0.658 116 V HN 0.349 nan 8.190 nan 0.000 0.452 117 Y N 1.719 121.986 120.300 -0.055 0.000 2.030 117 Y HA -0.314 4.234 4.550 -0.003 0.000 0.274 117 Y C 2.512 178.385 175.900 -0.045 0.000 1.153 117 Y CA 2.295 60.357 58.100 -0.063 0.000 1.115 117 Y CB -0.541 37.895 38.460 -0.041 0.000 0.969 117 Y HN 0.289 nan 8.280 nan 0.000 0.488 118 D N 0.150 120.650 120.400 0.167 0.000 2.149 118 D HA -0.209 4.429 4.640 -0.003 0.000 0.194 118 D C 2.146 178.425 176.300 -0.035 0.000 1.001 118 D CA 1.788 55.822 54.000 0.056 0.000 0.849 118 D CB -0.402 40.467 40.800 0.116 0.000 0.939 118 D HN 0.340 nan 8.370 nan 0.000 0.449 119 L N 0.335 121.553 121.223 -0.008 0.000 2.083 119 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 119 L C 2.577 179.446 176.870 -0.003 0.000 1.083 119 L CA 0.832 55.676 54.840 0.007 0.000 0.752 119 L CB -0.593 41.477 42.059 0.018 0.000 0.899 119 L HN -0.064 nan 8.230 nan 0.000 0.433 120 V N -1.327 118.518 119.914 -0.115 0.000 2.358 120 V HA -0.167 3.951 4.120 -0.003 0.000 0.246 120 V C 1.482 177.546 176.094 -0.050 0.000 1.047 120 V CA 0.512 62.717 62.300 -0.159 0.000 1.035 120 V CB -0.363 31.197 31.823 -0.439 0.000 0.658 120 V HN 0.086 nan 8.190 nan 0.000 0.452 129 S N 0.709 116.429 115.700 0.033 0.000 2.686 129 S HA 0.369 4.837 4.470 -0.003 0.000 0.270 129 S C 1.747 176.361 174.600 0.023 0.000 1.194 129 S CA -0.065 58.147 58.200 0.020 0.000 0.990 129 S CB 1.063 64.275 63.200 0.019 0.000 1.029 129 S HN 0.411 nan 8.310 nan 0.000 0.560 130 V N 0.499 120.418 119.914 0.008 0.000 2.227 130 V HA -0.174 3.944 4.120 -0.003 0.000 0.238 130 V C 1.736 177.839 176.094 0.015 0.000 1.039 130 V CA 1.827 64.129 62.300 0.003 0.000 0.990 130 V CB -1.544 30.275 31.823 -0.006 0.000 0.635 130 V HN 0.905 nan 8.190 nan 0.000 0.453 131 D N 1.053 121.466 120.400 0.021 0.000 6.235 131 D HA -0.484 4.154 4.640 -0.003 0.000 0.293 131 D C 1.398 177.726 176.300 0.048 0.000 1.817 131 D CA 2.770 56.793 54.000 0.039 0.000 0.850 131 D CB -1.099 39.739 40.800 0.062 0.000 0.721 131 D HN 0.773 nan 8.370 nan 0.000 0.899 132 N N 0.001 118.744 118.700 0.071 0.000 2.782 132 N HA -0.227 4.511 4.740 -0.003 0.000 0.251 132 N C -0.587 174.984 175.510 0.102 0.000 1.101 132 N CA 1.152 54.227 53.050 0.043 0.000 0.764 132 N CB -0.970 37.481 38.487 -0.060 0.000 1.122 132 N HN 0.640 nan 8.380 nan 0.000 0.561 133 R N -0.166 120.441 120.500 0.179 0.000 2.442 133 R HA 0.332 4.670 4.340 -0.003 0.000 0.291 133 R C -2.083 174.390 176.300 0.289 0.000 1.069 133 R CA -1.078 55.151 56.100 0.214 0.000 1.022 133 R CB 0.379 30.810 30.300 0.219 0.000 0.976 133 R HN 0.122 nan 8.270 nan 0.000 0.443 134 P HA 0.033 nan 4.420 nan 0.000 0.291 134 P C -0.538 176.728 177.300 -0.056 0.000 1.287 134 P CA -0.316 62.908 63.100 0.206 0.000 0.767 134 P CB 0.622 32.438 31.700 0.194 0.000 1.290 135 V N -0.898 118.865 119.914 -0.250 0.000 2.776 135 V HA 0.154 4.272 4.120 -0.003 0.000 0.245 135 V C -1.954 173.975 176.094 -0.275 0.000 1.802 135 V CA -0.506 61.680 62.300 -0.189 0.000 0.847 135 V CB 0.682 32.245 31.823 -0.433 0.000 1.304 135 V HN 0.618 nan 8.190 nan 0.000 0.487 136 H N 4.856 123.917 119.070 -0.016 0.000 2.519 136 H HA 0.671 5.225 4.556 -0.003 0.000 0.316 136 H C -0.171 175.181 175.328 0.040 0.000 1.065 136 H CA -0.324 55.752 56.048 0.048 0.000 1.264 136 H CB 1.845 31.649 29.762 0.070 0.000 1.413 136 H HN 0.529 nan 8.280 nan 0.000 0.465 137 V N 6.243 126.241 119.914 0.140 0.000 2.318 137 V HA 0.221 4.339 4.120 -0.003 0.000 0.271 137 V C -0.059 176.203 176.094 0.279 0.000 1.030 137 V CA -0.473 61.891 62.300 0.106 0.000 0.844 137 V CB 0.053 31.839 31.823 -0.062 0.000 1.015 137 V HN 0.549 nan 8.190 nan 0.000 0.460 138 L N 3.989 125.326 121.223 0.189 0.000 2.334 138 L HA 0.612 4.950 4.340 -0.003 0.000 0.272 138 L C -0.060 176.877 176.870 0.112 0.000 1.020 138 L CA -0.563 54.367 54.840 0.149 0.000 0.812 138 L CB 1.725 43.786 42.059 0.005 0.000 1.264 138 L HN 0.600 nan 8.230 nan 0.000 0.439 139 N N 0.782 119.494 118.700 0.019 0.000 2.524 139 N HA 0.415 5.153 4.740 -0.003 0.000 0.261 139 N C -1.598 173.881 175.510 -0.052 0.000 0.998 139 N CA -0.413 52.618 53.050 -0.032 0.000 0.915 139 N CB 1.543 39.910 38.487 -0.199 0.000 1.187 139 N HN 0.282 nan 8.380 nan 0.000 0.507 140 V N 3.243 123.136 119.914 -0.036 0.000 2.311 140 V HA 0.237 4.355 4.120 -0.003 0.000 0.275 140 V C -0.117 175.966 176.094 -0.017 0.000 1.022 140 V CA -0.863 61.422 62.300 -0.026 0.000 0.830 140 V CB 0.724 32.529 31.823 -0.031 0.000 1.012 140 V HN 0.685 nan 8.190 nan 0.000 0.452 141 D N 2.973 123.364 120.400 -0.015 0.000 2.488 141 D HA 0.233 4.871 4.640 -0.003 0.000 0.238 141 D C -0.162 176.136 176.300 -0.004 0.000 1.138 141 D CA 0.696 54.689 54.000 -0.012 0.000 0.873 141 D CB 1.972 42.764 40.800 -0.013 0.000 1.183 141 D HN 0.439 nan 8.370 nan 0.000 0.458 142 V N 2.981 122.892 119.914 -0.004 0.000 2.719 142 V HA 0.115 4.233 4.120 -0.003 0.000 0.289 142 V C -0.707 175.386 176.094 -0.002 0.000 1.167 142 V CA -0.753 61.544 62.300 -0.005 0.000 0.929 142 V CB 1.559 33.375 31.823 -0.011 0.000 1.050 142 V HN 0.259 nan 8.190 nan 0.000 0.448 143 V N 4.845 124.759 119.914 -0.001 0.000 2.788 143 V HA 0.092 4.210 4.120 -0.003 0.000 0.307 143 V C 1.240 177.335 176.094 0.003 0.000 1.069 143 V CA 0.613 62.914 62.300 0.002 0.000 1.173 143 V CB 0.949 32.772 31.823 0.001 0.000 0.925 143 V HN 1.059 nan 8.190 nan 0.000 0.492 144 D N 3.160 123.566 120.400 0.011 0.000 2.636 144 D HA -0.028 4.610 4.640 -0.003 0.000 0.256 144 D C 0.417 176.723 176.300 0.010 0.000 1.280 144 D CA 0.161 54.169 54.000 0.014 0.000 0.910 144 D CB -0.671 40.144 40.800 0.026 0.000 1.045 144 D HN 0.674 nan 8.370 nan 0.000 0.472 145 N N -1.025 117.676 118.700 0.002 0.000 2.487 145 N HA 0.300 5.038 4.740 -0.003 0.000 0.292 145 N C 0.767 176.271 175.510 -0.008 0.000 1.108 145 N CA -0.358 52.690 53.050 -0.002 0.000 0.956 145 N CB 1.454 39.938 38.487 -0.005 0.000 1.176 145 N HN -0.098 nan 8.380 nan 0.000 0.484 146 A N 2.066 124.879 122.820 -0.011 0.000 2.216 146 A HA -0.068 4.250 4.320 -0.003 0.000 0.214 146 A C 1.631 179.203 177.584 -0.020 0.000 1.160 146 A CA 1.099 53.126 52.037 -0.018 0.000 0.725 146 A CB -0.582 18.405 19.000 -0.021 0.000 0.784 146 A HN 0.893 nan 8.150 nan 0.000 0.472 147 E N -1.163 119.028 120.200 -0.015 0.000 2.330 147 E HA -0.039 4.309 4.350 -0.003 0.000 0.200 147 E C 0.837 177.433 176.600 -0.007 0.000 0.922 147 E CA 0.292 56.686 56.400 -0.009 0.000 0.935 147 E CB 0.242 29.937 29.700 -0.009 0.000 0.917 147 E HN 0.452 nan 8.360 nan 0.000 0.491 148 D N 0.355 120.749 120.400 -0.010 0.000 2.269 148 D HA -0.015 4.623 4.640 -0.003 0.000 0.208 148 D C 1.656 177.944 176.300 -0.020 0.000 0.963 148 D CA 0.900 54.895 54.000 -0.009 0.000 0.864 148 D CB 0.170 40.965 40.800 -0.009 0.000 0.936 148 D HN 0.260 nan 8.370 nan 0.000 0.505 149 A N 0.165 122.967 122.820 -0.031 0.000 1.902 149 A HA -0.051 4.267 4.320 -0.003 0.000 0.217 149 A C 1.165 178.686 177.584 -0.104 0.000 1.181 149 A CA 0.745 52.747 52.037 -0.059 0.000 0.623 149 A CB -0.669 18.299 19.000 -0.052 0.000 0.818 149 A HN 0.196 nan 8.150 nan 0.000 0.443 153 A N 0.562 123.247 122.820 -0.225 0.000 1.930 153 A HA 0.309 4.628 4.320 -0.003 0.000 0.217 153 A C 2.017 179.357 177.584 -0.406 0.000 1.175 153 A CA 1.642 53.423 52.037 -0.426 0.000 0.627 153 A CB -0.550 17.932 19.000 -0.863 0.000 0.815 153 A HN 0.308 nan 8.150 nan 0.000 0.443 154 F N 0.163 119.917 119.950 -0.326 0.000 2.075 154 F HA -0.181 4.344 4.527 -0.003 0.000 0.297 154 F C 2.519 178.320 175.800 0.001 0.000 1.113 154 F CA 1.836 59.767 58.000 -0.114 0.000 1.218 154 F CB -0.679 38.283 39.000 -0.064 0.000 0.984 154 F HN 0.032 nan 8.300 nan 0.000 0.472 155 V N 0.618 120.657 119.914 0.209 0.000 2.220 155 V HA -0.331 3.787 4.120 -0.003 0.000 0.246 155 V C 2.316 178.476 176.094 0.109 0.000 1.049 155 V CA 2.186 64.619 62.300 0.222 0.000 1.003 155 V CB -0.828 31.109 31.823 0.190 0.000 0.634 155 V HN 0.274 nan 8.190 nan 0.000 0.444 156 I N 0.228 120.791 120.570 -0.011 0.000 2.248 156 I HA -0.276 3.892 4.170 -0.003 0.000 0.248 156 I C 2.501 178.537 176.117 -0.134 0.000 1.107 156 I CA 1.989 63.220 61.300 -0.114 0.000 1.373 156 I CB -0.737 37.191 38.000 -0.119 0.000 1.055 156 I HN 0.368 nan 8.210 nan 0.000 0.418 157 T N -0.659 113.860 114.554 -0.058 0.000 2.770 157 T HA -0.117 4.231 4.350 -0.003 0.000 0.263 157 T C 0.881 175.590 174.700 0.016 0.000 1.039 157 T CA 0.774 62.855 62.100 -0.032 0.000 1.142 157 T CB -0.314 68.616 68.868 0.104 0.000 0.868 157 T HN 0.322 nan 8.240 nan 0.000 0.435 165 K N 1.282 121.738 120.400 0.094 0.000 2.502 165 K HA 0.490 4.808 4.320 -0.003 0.000 0.244 165 K C -0.252 176.374 176.600 0.043 0.000 1.249 165 K CA 0.650 56.976 56.287 0.064 0.000 1.193 165 K CB 0.061 32.600 32.500 0.065 0.000 1.674 165 K HN 0.271 nan 8.250 nan 0.000 0.302 166 S N 1.076 116.798 115.700 0.035 0.000 2.789 166 S HA 0.032 4.500 4.470 -0.003 0.000 0.286 166 S C 0.911 175.526 174.600 0.025 0.000 1.153 166 S CA -0.572 57.641 58.200 0.022 0.000 1.084 166 S CB 1.576 64.778 63.200 0.004 0.000 1.036 166 S HN 0.513 nan 8.310 nan 0.000 0.484 167 T N 1.622 116.191 114.554 0.025 0.000 2.760 167 T HA -0.153 4.195 4.350 -0.003 0.000 0.269 167 T C 0.476 175.193 174.700 0.029 0.000 1.047 167 T CA 2.071 64.187 62.100 0.027 0.000 1.139 167 T CB -0.267 68.615 68.868 0.024 0.000 0.855 167 T HN 0.679 nan 8.240 nan 0.000 0.471 168 D N 0.431 120.847 120.400 0.026 0.000 2.849 168 D HA 0.082 4.720 4.640 -0.003 0.000 0.314 168 D C 1.261 177.577 176.300 0.027 0.000 1.210 168 D CA -0.324 53.696 54.000 0.033 0.000 0.756 168 D CB 0.058 40.879 40.800 0.035 0.000 1.222 168 D HN 0.195 nan 8.370 nan 0.000 0.521 169 L N 1.309 122.540 121.223 0.015 0.000 2.010 169 L HA -0.206 4.132 4.340 -0.003 0.000 0.219 169 L C 1.206 178.071 176.870 -0.008 0.000 1.077 169 L CA 2.027 56.850 54.840 -0.028 0.000 0.773 169 L CB -0.398 41.632 42.059 -0.048 0.000 0.892 169 L HN 0.280 nan 8.230 nan 0.000 0.436 170 D N -0.296 120.152 120.400 0.079 0.000 2.322 170 D HA -0.186 4.452 4.640 -0.003 0.000 0.210 170 D C 1.764 178.150 176.300 0.144 0.000 0.983 170 D CA 0.931 55.036 54.000 0.174 0.000 0.902 170 D CB 0.137 41.038 40.800 0.170 0.000 0.905 170 D HN 0.515 nan 8.370 nan 0.000 0.483 171 N N 0.004 118.754 118.700 0.084 0.000 2.724 171 N HA -0.065 4.673 4.740 -0.003 0.000 0.226 171 N C 0.871 176.411 175.510 0.050 0.000 1.030 171 N CA 0.685 53.779 53.050 0.073 0.000 1.038 171 N CB 0.038 38.560 38.487 0.058 0.000 1.475 171 N HN 0.167 nan 8.380 nan 0.000 0.472 172 D N 1.088 121.505 120.400 0.027 0.000 2.378 172 D HA -0.019 4.619 4.640 -0.003 0.000 0.227 172 D C 1.679 177.971 176.300 -0.014 0.000 1.012 172 D CA 0.112 54.119 54.000 0.013 0.000 0.905 172 D CB -0.361 40.445 40.800 0.011 0.000 0.895 172 D HN 0.321 nan 8.370 nan 0.000 0.532 173 I N 0.257 120.803 120.570 -0.040 0.000 2.454 173 I HA -0.235 3.933 4.170 -0.003 0.000 0.254 173 I C 0.937 176.994 176.117 -0.100 0.000 1.156 173 I CA 1.273 62.498 61.300 -0.125 0.000 1.433 173 I CB 0.045 37.886 38.000 -0.265 0.000 1.082 173 I HN -0.058 nan 8.210 nan 0.000 0.432 174 D N 0.517 120.906 120.400 -0.017 0.000 2.219 174 D HA -0.195 4.443 4.640 -0.003 0.000 0.205 174 D C 1.756 178.062 176.300 0.010 0.000 0.970 174 D CA 0.985 54.995 54.000 0.015 0.000 0.851 174 D CB 0.181 41.024 40.800 0.073 0.000 0.943 174 D HN 0.396 nan 8.370 nan 0.000 0.488 175 E N -0.103 120.101 120.200 0.007 0.000 2.400 175 E HA 0.087 4.436 4.350 -0.003 0.000 0.195 175 E C 2.111 178.722 176.600 0.019 0.000 1.012 175 E CA 0.027 56.437 56.400 0.016 0.000 0.875 175 E CB 0.159 29.871 29.700 0.019 0.000 0.859 175 E HN 0.219 nan 8.360 nan 0.000 0.498 176 L N -0.259 120.963 121.223 -0.000 0.000 2.068 176 L HA -0.012 4.326 4.340 -0.003 0.000 0.204 176 L C 2.126 179.025 176.870 0.049 0.000 1.076 176 L CA 0.736 55.587 54.840 0.018 0.000 0.753 176 L CB -0.331 41.705 42.059 -0.038 0.000 0.910 176 L HN 0.155 nan 8.230 nan 0.000 0.439 177 I N -0.248 120.308 120.570 -0.023 0.000 2.090 177 I HA -0.356 3.812 4.170 -0.003 0.000 0.236 177 I C 2.726 178.888 176.117 0.075 0.000 1.064 177 I CA 1.505 62.801 61.300 -0.006 0.000 1.324 177 I CB -0.475 37.473 38.000 -0.086 0.000 1.044 177 I HN 0.370 nan 8.210 nan 0.000 0.399 178 Q N 1.211 121.035 119.800 0.041 0.000 2.142 178 Q HA -0.295 4.043 4.340 -0.003 0.000 0.213 178 Q C 1.758 177.790 176.000 0.053 0.000 1.004 178 Q CA 2.272 58.102 55.803 0.044 0.000 0.883 178 Q CB -0.097 28.660 28.738 0.033 0.000 0.939 178 Q HN 0.543 nan 8.270 nan 0.000 0.413 179 E N -1.083 119.154 120.200 0.062 0.000 2.502 179 E HA -0.072 4.276 4.350 -0.003 0.000 0.194 179 E C 0.827 177.459 176.600 0.052 0.000 1.062 179 E CA -0.109 56.318 56.400 0.045 0.000 0.867 179 E CB 0.114 29.837 29.700 0.038 0.000 0.888 179 E HN 0.346 nan 8.360 nan 0.000 0.510 180 F N 0.861 120.794 119.950 -0.029 0.000 2.727 180 F HA 0.148 4.673 4.527 -0.003 0.000 0.302 180 F C 1.491 177.275 175.800 -0.028 0.000 1.097 180 F CA 0.425 58.407 58.000 -0.029 0.000 1.330 180 F CB 0.570 39.547 39.000 -0.040 0.000 1.084 180 F HN -0.105 nan 8.300 nan 0.000 0.578 181 E N -0.856 119.386 120.200 0.070 0.000 2.330 181 E HA -0.073 4.275 4.350 -0.003 0.000 0.200 181 E C 1.580 178.165 176.600 -0.026 0.000 0.922 181 E CA 0.350 56.766 56.400 0.027 0.000 0.935 181 E CB 0.153 29.880 29.700 0.044 0.000 0.917 181 E HN 0.241 nan 8.360 nan 0.000 0.491 182 E N 1.708 121.892 120.200 -0.027 0.000 2.152 182 E HA -0.098 4.250 4.350 -0.003 0.000 0.192 182 E C 1.974 178.533 176.600 -0.068 0.000 0.983 182 E CA 0.997 57.375 56.400 -0.036 0.000 0.818 182 E CB 0.182 29.870 29.700 -0.021 0.000 0.758 182 E HN -0.021 nan 8.360 nan 0.000 0.467 183 R N -0.655 119.776 120.500 -0.115 0.000 2.128 183 R HA 0.136 4.474 4.340 -0.003 0.000 0.211 183 R C 1.085 177.274 176.300 -0.184 0.000 1.067 183 R CA 0.514 56.521 56.100 -0.155 0.000 1.010 183 R CB 0.293 30.466 30.300 -0.210 0.000 0.922 183 R HN 0.018 nan 8.270 nan 0.000 0.457 184 R N 0.702 121.067 120.500 -0.226 0.000 2.397 184 R HA 0.123 4.461 4.340 -0.003 0.000 0.241 184 R C -0.317 175.923 176.300 -0.100 0.000 0.914 184 R CA -0.242 55.744 56.100 -0.190 0.000 1.071 184 R CB 0.268 30.404 30.300 -0.273 0.000 1.116 184 R HN -0.089 nan 8.270 nan 0.000 0.524 185 K N 1.726 122.081 120.400 -0.075 0.000 4.418 185 K HA -0.217 4.101 4.320 -0.003 0.000 0.285 185 K C -0.782 175.802 176.600 -0.026 0.000 0.874 185 K CA 0.832 57.094 56.287 -0.042 0.000 0.844 185 K CB -1.048 31.428 32.500 -0.041 0.000 1.691 185 K HN 0.323 nan 8.250 nan 0.000 0.433 186 R N -0.580 119.915 120.500 -0.009 0.000 2.522 186 R HA 0.317 4.655 4.340 -0.003 0.000 0.273 186 R C -0.957 175.354 176.300 0.018 0.000 1.133 186 R CA -1.021 55.083 56.100 0.006 0.000 0.969 186 R CB 1.575 31.886 30.300 0.019 0.000 1.235 186 R HN 0.018 nan 8.270 nan 0.000 0.433 187 V N 4.511 124.426 119.914 0.002 0.000 2.521 187 V HA 0.232 4.350 4.120 -0.003 0.000 0.286 187 V C 0.364 176.448 176.094 -0.015 0.000 1.034 187 V CA 0.192 62.488 62.300 -0.006 0.000 1.045 187 V CB 0.477 32.286 31.823 -0.022 0.000 0.974 187 V HN 0.590 nan 8.190 nan 0.000 0.480 188 I N 6.086 126.649 120.570 -0.012 0.000 2.437 188 I HA 0.335 4.503 4.170 -0.003 0.000 0.279 188 I C -0.125 175.961 176.117 -0.051 0.000 1.028 188 I CA -0.358 60.924 61.300 -0.030 0.000 1.142 188 I CB 1.208 39.207 38.000 -0.001 0.000 1.266 188 I HN 0.413 nan 8.210 nan 0.000 0.461 189 L N 5.377 126.514 121.223 -0.144 0.000 2.456 189 L HA 0.237 4.575 4.340 -0.003 0.000 0.272 189 L C -0.168 176.668 176.870 -0.057 0.000 1.189 189 L CA 0.188 54.898 54.840 -0.216 0.000 0.846 189 L CB 0.151 41.850 42.059 -0.599 0.000 1.111 189 L HN 0.568 nan 8.230 nan 0.000 0.475 190 H N 1.931 120.961 119.070 -0.066 0.000 2.961 190 H HA 0.689 5.243 4.556 -0.003 0.000 0.371 190 H C -1.062 174.330 175.328 0.107 0.000 1.190 190 H CA -0.659 55.422 56.048 0.056 0.000 1.138 190 H CB 2.065 31.853 29.762 0.044 0.000 1.816 190 H HN 0.627 nan 8.280 nan 0.000 0.551 191 S N 2.724 118.209 115.700 -0.360 0.000 2.580 191 S HA 0.479 4.947 4.470 -0.003 0.000 0.281 191 S C -1.674 172.678 174.600 -0.414 0.000 1.129 191 S CA -0.359 57.596 58.200 -0.408 0.000 0.862 191 S CB 0.306 63.464 63.200 -0.071 0.000 1.090 191 S HN 1.072 nan 8.310 nan 0.000 0.451 192 V N 1.324 120.956 119.914 -0.470 0.000 2.409 192 V HA 0.798 4.916 4.120 -0.003 0.000 0.291 192 V C -0.733 174.887 176.094 -0.790 0.000 1.020 192 V CA -0.768 61.184 62.300 -0.581 0.000 0.848 192 V CB 1.012 32.466 31.823 -0.616 0.000 0.990 192 V HN 0.863 nan 8.190 nan 0.000 0.430 193 L N 4.409 125.166 121.223 -0.778 0.000 2.313 193 L HA 0.707 5.045 4.340 -0.003 0.000 0.268 193 L C -0.647 175.645 176.870 -0.963 0.000 1.010 193 L CA -0.394 53.975 54.840 -0.784 0.000 0.814 193 L CB 1.815 43.620 42.059 -0.423 0.000 1.304 193 L HN 0.669 nan 8.230 nan 0.000 0.441 194 F N 0.404 120.245 119.950 -0.182 0.000 2.460 194 F HA 0.470 4.996 4.527 -0.003 0.000 0.341 194 F C 0.202 175.954 175.800 -0.079 0.000 1.130 194 F CA -0.806 57.109 58.000 -0.143 0.000 0.962 194 F CB 0.780 39.737 39.000 -0.072 0.000 1.171 194 F HN 0.192 nan 8.300 nan 0.000 0.436 195 Y N 0.000 120.381 120.300 0.134 0.000 2.660 195 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 195 Y CA 0.000 58.136 58.100 0.059 0.000 1.940 195 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758