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 3pxv_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXXNETLKVI AERYSCRDFK NEXPSDELLQ AIAEAAIQAP SGXNRQAWRV DATA SEQUENCE IVVKNKELXQ EXEAEGLAYL AGXEDQSSYN RIXERGGRLF YGAPCXIVVP DATA SEQUENCE IDPTQYGPAL VDCGILCQTI ALAATSLGIA NIXCGYTGLA FASGLRAEEF DATA SEQUENCE SKRLGFPEGY AFGCSVLLGH ANTTKPPHVP DKDKITYVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.105 45.100 0.008 0.000 0.502 4 E N -0.671 119.531 120.200 0.005 0.000 2.106 4 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 4 E C 0.625 177.228 176.600 0.005 0.000 0.984 4 E CA 1.995 58.398 56.400 0.005 0.000 0.806 4 E CB -0.223 29.480 29.700 0.006 0.000 0.750 4 E HN 0.671 nan 8.360 nan 0.000 0.458 5 T N 1.693 116.250 114.554 0.004 0.000 2.737 5 T HA -0.095 4.254 4.350 -0.000 0.000 0.265 5 T C 1.968 176.670 174.700 0.004 0.000 1.038 5 T CA 0.764 62.866 62.100 0.003 0.000 1.144 5 T CB -0.153 68.716 68.868 0.002 0.000 0.866 5 T HN 0.098 nan 8.240 nan 0.000 0.434 6 L N 0.734 121.959 121.223 0.004 0.000 2.201 6 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 6 L C 2.627 179.500 176.870 0.004 0.000 1.105 6 L CA 1.165 56.008 54.840 0.004 0.000 0.775 6 L CB -0.464 41.598 42.059 0.005 0.000 0.913 6 L HN 0.239 nan 8.230 nan 0.000 0.440 7 K N 0.298 120.700 120.400 0.005 0.000 2.103 7 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 7 K C 2.016 178.623 176.600 0.011 0.000 1.052 7 K CA 0.937 57.227 56.287 0.006 0.000 0.945 7 K CB 0.122 32.625 32.500 0.006 0.000 0.722 7 K HN 0.035 nan 8.250 nan 0.000 0.443 8 V N 1.618 121.539 119.914 0.011 0.000 2.343 8 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 8 V C 2.234 178.337 176.094 0.015 0.000 1.051 8 V CA 1.686 63.995 62.300 0.015 0.000 1.036 8 V CB -0.315 31.513 31.823 0.009 0.000 0.654 8 V HN 0.320 nan 8.190 nan 0.000 0.451 9 I N 0.373 120.950 120.570 0.010 0.000 2.226 9 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 9 I C 2.601 178.725 176.117 0.012 0.000 1.100 9 I CA 1.583 62.890 61.300 0.012 0.000 1.374 9 I CB -0.510 37.495 38.000 0.009 0.000 1.057 9 I HN 0.283 nan 8.210 nan 0.000 0.413 10 A N 0.810 123.632 122.820 0.003 0.000 1.930 10 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 10 A C 2.225 179.808 177.584 -0.002 0.000 1.175 10 A CA 1.712 53.742 52.037 -0.012 0.000 0.627 10 A CB -0.584 18.407 19.000 -0.016 0.000 0.815 10 A HN 0.631 nan 8.150 nan 0.000 0.443 11 E N -0.410 119.805 120.200 0.025 0.000 2.442 11 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 11 E C 1.117 177.800 176.600 0.139 0.000 1.030 11 E CA -0.493 55.942 56.400 0.060 0.000 0.869 11 E CB -0.285 29.449 29.700 0.056 0.000 0.857 11 E HN 0.446 nan 8.360 nan 0.000 0.505 12 R N 1.323 121.881 120.500 0.096 0.000 2.522 12 R HA 0.014 4.354 4.340 -0.000 0.000 0.284 12 R C -1.127 175.260 176.300 0.145 0.000 1.032 12 R CA 0.257 56.406 56.100 0.082 0.000 1.049 12 R CB 0.206 30.521 30.300 0.026 0.000 0.956 12 R HN 0.196 nan 8.270 nan 0.000 0.422 13 Y N -0.482 119.821 120.300 0.004 0.000 2.615 13 Y HA 0.423 4.973 4.550 -0.000 0.000 0.341 13 Y C -1.137 174.761 175.900 -0.003 0.000 1.089 13 Y CA -1.183 56.920 58.100 0.006 0.000 1.049 13 Y CB 1.137 39.584 38.460 -0.022 0.000 1.296 13 Y HN 0.333 nan 8.280 nan 0.000 0.470 14 S N 1.872 117.588 115.700 0.026 0.000 2.416 14 S HA 0.237 4.707 4.470 -0.000 0.000 0.287 14 S C -0.491 174.048 174.600 -0.102 0.000 1.139 14 S CA -0.610 57.544 58.200 -0.077 0.000 1.058 14 S CB -0.131 63.071 63.200 0.003 0.000 0.967 14 S HN 0.834 nan 8.310 nan 0.000 0.495 15 C N 5.542 124.648 119.300 -0.323 0.000 2.514 15 C HA 0.435 4.895 4.460 -0.000 0.000 0.392 15 C C 1.035 175.763 174.990 -0.436 0.000 1.294 15 C CA -0.507 58.295 59.018 -0.360 0.000 1.957 15 C CB -0.604 26.712 27.740 -0.707 0.000 2.541 15 C HN 0.932 nan 8.230 nan 0.000 0.569 16 R N 2.787 123.009 120.500 -0.463 0.000 2.727 16 R HA 0.267 4.607 4.340 -0.000 0.000 0.410 16 R C -1.121 174.988 176.300 -0.318 0.000 1.101 16 R CA -0.013 55.637 56.100 -0.750 0.000 1.045 16 R CB 0.118 29.838 30.300 -0.967 0.000 1.380 16 R HN 0.774 nan 8.270 nan 0.000 0.587 17 D N 0.254 120.492 120.400 -0.269 0.000 2.296 17 D HA 0.104 4.744 4.640 -0.000 0.000 0.224 17 D C -1.279 174.944 176.300 -0.127 0.000 1.324 17 D CA -0.308 53.669 54.000 -0.038 0.000 0.940 17 D CB 0.175 40.953 40.800 -0.037 0.000 1.492 17 D HN -0.127 nan 8.370 nan 0.000 0.531 18 F N 1.696 121.725 119.950 0.131 0.000 2.425 18 F HA 0.504 5.031 4.527 -0.000 0.000 0.331 18 F C 1.366 177.232 175.800 0.109 0.000 1.085 18 F CA -0.685 57.384 58.000 0.116 0.000 1.028 18 F CB 1.416 40.485 39.000 0.115 0.000 1.177 18 F HN -0.142 nan 8.300 nan 0.000 0.487 19 K N 1.058 121.639 120.400 0.301 0.000 2.138 19 K HA 0.094 4.414 4.320 -0.000 0.000 0.251 19 K C 0.805 177.528 176.600 0.204 0.000 1.015 19 K CA -0.395 56.016 56.287 0.207 0.000 0.917 19 K CB 0.430 33.035 32.500 0.174 0.000 1.021 19 K HN 0.611 nan 8.250 nan 0.000 0.485 20 N N 0.920 119.704 118.700 0.140 0.000 2.467 20 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 20 N C 0.354 175.925 175.510 0.102 0.000 1.106 20 N CA 0.485 53.601 53.050 0.109 0.000 0.892 20 N CB -0.033 38.502 38.487 0.080 0.000 0.969 20 N HN 0.586 nan 8.380 nan 0.000 0.454 24 S N -0.236 115.498 115.700 0.057 0.000 2.584 24 S HA 0.119 4.589 4.470 -0.000 0.000 0.270 24 S C 0.621 175.231 174.600 0.017 0.000 1.346 24 S CA -0.025 58.197 58.200 0.038 0.000 1.018 24 S CB 0.684 63.909 63.200 0.042 0.000 0.899 24 S HN 0.377 nan 8.310 nan 0.000 0.542 25 D N 1.518 121.926 120.400 0.013 0.000 2.149 25 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 25 D C 1.732 178.034 176.300 0.004 0.000 0.990 25 D CA 1.509 55.512 54.000 0.005 0.000 0.839 25 D CB -0.338 40.465 40.800 0.006 0.000 0.948 25 D HN 0.741 nan 8.370 nan 0.000 0.460 26 E N 0.445 120.650 120.200 0.009 0.000 2.058 26 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 26 E C 2.334 178.936 176.600 0.004 0.000 0.997 26 E CA 0.637 57.042 56.400 0.008 0.000 0.801 26 E CB -0.281 29.426 29.700 0.012 0.000 0.746 26 E HN 0.292 nan 8.360 nan 0.000 0.450 27 L N -0.075 121.152 121.223 0.006 0.000 2.072 27 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 27 L C 2.345 179.205 176.870 -0.017 0.000 1.079 27 L CA 0.700 55.538 54.840 -0.003 0.000 0.752 27 L CB -0.394 41.666 42.059 0.001 0.000 0.906 27 L HN 0.146 nan 8.230 nan 0.000 0.436 28 L N -0.423 120.789 121.223 -0.018 0.000 2.079 28 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 28 L C 2.719 179.574 176.870 -0.025 0.000 1.081 28 L CA 1.110 55.933 54.840 -0.028 0.000 0.752 28 L CB -0.430 41.613 42.059 -0.026 0.000 0.896 28 L HN 0.317 nan 8.230 nan 0.000 0.433 29 Q N 0.248 120.039 119.800 -0.016 0.000 2.079 29 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 29 Q C 2.199 178.189 176.000 -0.016 0.000 0.974 29 Q CA 2.023 57.819 55.803 -0.013 0.000 0.840 29 Q CB -0.274 28.461 28.738 -0.005 0.000 0.898 29 Q HN 0.415 nan 8.270 nan 0.000 0.430 30 A N 0.172 122.983 122.820 -0.015 0.000 1.908 30 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 30 A C 2.148 179.716 177.584 -0.026 0.000 1.181 30 A CA 1.587 53.614 52.037 -0.016 0.000 0.627 30 A CB -0.751 18.243 19.000 -0.011 0.000 0.818 30 A HN 0.482 nan 8.150 nan 0.000 0.445 31 I N -0.509 120.040 120.570 -0.034 0.000 2.252 31 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 31 I C 2.871 178.952 176.117 -0.061 0.000 1.102 31 I CA 1.041 62.311 61.300 -0.050 0.000 1.385 31 I CB -0.246 37.721 38.000 -0.056 0.000 1.064 31 I HN 0.344 nan 8.210 nan 0.000 0.414 32 A N -0.087 122.701 122.820 -0.053 0.000 2.014 32 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 32 A C 2.201 179.755 177.584 -0.049 0.000 1.163 32 A CA 1.269 53.271 52.037 -0.059 0.000 0.652 32 A CB -0.415 18.561 19.000 -0.041 0.000 0.808 32 A HN 0.389 nan 8.150 nan 0.000 0.449 33 E N -0.290 119.891 120.200 -0.032 0.000 2.107 33 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 33 E C 2.186 178.769 176.600 -0.028 0.000 0.982 33 E CA 0.801 57.190 56.400 -0.018 0.000 0.809 33 E CB -0.169 29.525 29.700 -0.009 0.000 0.756 33 E HN 0.596 nan 8.360 nan 0.000 0.459 34 A N 1.016 123.810 122.820 -0.042 0.000 1.898 34 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 34 A C 2.349 179.882 177.584 -0.084 0.000 1.181 34 A CA 1.588 53.595 52.037 -0.050 0.000 0.620 34 A CB -0.690 18.280 19.000 -0.051 0.000 0.819 34 A HN 0.341 nan 8.150 nan 0.000 0.442 35 A N 0.868 123.614 122.820 -0.124 0.000 1.883 35 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 35 A C 2.069 179.489 177.584 -0.275 0.000 1.186 35 A CA 1.645 53.547 52.037 -0.224 0.000 0.624 35 A CB -0.915 17.931 19.000 -0.256 0.000 0.822 35 A HN 1.055 nan 8.150 nan 0.000 0.444 36 I N -3.120 117.365 120.570 -0.142 0.000 3.176 36 I HA -0.122 4.048 4.170 -0.000 0.000 0.275 36 I C 1.569 177.748 176.117 0.104 0.000 1.298 36 I CA 1.301 62.611 61.300 0.016 0.000 1.445 36 I CB -0.354 37.724 38.000 0.131 0.000 1.075 36 I HN 0.288 nan 8.210 nan 0.000 0.482 37 Q N 1.782 121.594 119.800 0.019 0.000 2.403 37 Q HA 0.363 4.703 4.340 -0.000 0.000 0.203 37 Q C 0.964 176.987 176.000 0.038 0.000 0.932 37 Q CA 0.037 55.863 55.803 0.039 0.000 0.945 37 Q CB 0.315 29.059 28.738 0.011 0.000 1.045 37 Q HN 0.668 nan 8.270 nan 0.000 0.511 38 A N 3.008 125.831 122.820 0.005 0.000 2.462 38 A HA 0.258 4.578 4.320 -0.000 0.000 0.243 38 A C -2.054 175.612 177.584 0.136 0.000 1.076 38 A CA -1.029 51.012 52.037 0.006 0.000 0.773 38 A CB -0.125 18.789 19.000 -0.143 0.000 1.010 38 A HN 0.036 nan 8.150 nan 0.000 0.493 39 P HA 0.384 nan 4.420 nan 0.000 0.276 39 P C -0.593 176.809 177.300 0.169 0.000 1.244 39 P CA -0.222 62.949 63.100 0.118 0.000 0.801 39 P CB 1.332 33.069 31.700 0.062 0.000 1.006 40 S N -0.591 115.196 115.700 0.144 0.000 2.536 40 S HA 0.648 5.118 4.470 -0.000 0.000 0.271 40 S C 0.286 174.912 174.600 0.044 0.000 1.134 40 S CA -0.630 57.649 58.200 0.132 0.000 0.897 40 S CB 1.147 64.441 63.200 0.157 0.000 1.094 40 S HN 0.618 nan 8.310 nan 0.000 0.473 44 R N 0.504 120.918 120.500 -0.144 0.000 2.189 44 R HA 0.064 4.404 4.340 -0.000 0.000 0.223 44 R C -0.055 176.029 176.300 -0.361 0.000 1.092 44 R CA 0.841 56.825 56.100 -0.194 0.000 0.989 44 R CB -0.471 29.739 30.300 -0.148 0.000 0.876 44 R HN 0.250 nan 8.270 nan 0.000 0.457 45 Q N 0.105 119.572 119.800 -0.555 0.000 2.417 45 Q HA -0.187 4.153 4.340 -0.000 0.000 0.350 45 Q C -0.384 174.932 176.000 -1.139 0.000 1.364 45 Q CA 0.277 55.285 55.803 -1.324 0.000 1.024 45 Q CB -1.220 26.776 28.738 -1.237 0.000 1.235 45 Q HN 0.625 nan 8.270 nan 0.000 0.388 46 A N 1.068 123.457 122.820 -0.718 0.000 3.033 46 A HA 0.277 4.597 4.320 -0.000 0.000 0.250 46 A C 0.013 177.524 177.584 -0.121 0.000 1.633 46 A CA -0.247 51.596 52.037 -0.324 0.000 1.290 46 A CB -0.516 18.328 19.000 -0.260 0.000 1.048 46 A HN 0.567 nan 8.150 nan 0.000 0.648 47 W N -1.271 120.081 121.300 0.086 0.000 3.003 47 W HA 0.788 5.448 4.660 -0.000 0.000 0.362 47 W C -0.832 175.723 176.519 0.060 0.000 1.213 47 W CA -1.134 56.255 57.345 0.073 0.000 1.157 47 W CB 0.792 30.221 29.460 -0.052 0.000 1.493 47 W HN -0.030 nan 8.180 nan 0.000 0.589 48 R N 0.366 121.106 120.500 0.400 0.000 2.774 48 R HA 0.552 4.892 4.340 -0.000 0.000 0.272 48 R C -1.485 174.875 176.300 0.101 0.000 1.000 48 R CA -1.186 55.048 56.100 0.223 0.000 0.906 48 R CB 2.286 32.597 30.300 0.018 0.000 1.227 48 R HN 0.365 nan 8.270 nan 0.000 0.468 49 V N 3.471 123.423 119.914 0.062 0.000 2.284 49 V HA 0.435 4.555 4.120 -0.000 0.000 0.274 49 V C 0.075 176.171 176.094 0.005 0.000 1.023 49 V CA -0.491 61.796 62.300 -0.022 0.000 0.808 49 V CB 1.007 32.793 31.823 -0.062 0.000 1.035 49 V HN 0.495 nan 8.190 nan 0.000 0.445 50 I N 5.083 125.663 120.570 0.016 0.000 2.306 50 I HA 0.311 4.480 4.170 -0.000 0.000 0.288 50 I C -0.115 176.017 176.117 0.025 0.000 1.036 50 I CA -0.609 60.722 61.300 0.051 0.000 1.221 50 I CB 1.682 39.762 38.000 0.133 0.000 1.385 50 I HN 0.236 nan 8.210 nan 0.000 0.472 51 V N 7.909 127.828 119.914 0.008 0.000 2.372 51 V HA 0.138 4.258 4.120 -0.000 0.000 0.261 51 V C 0.313 176.402 176.094 -0.008 0.000 1.055 51 V CA -0.388 61.904 62.300 -0.015 0.000 0.930 51 V CB 1.065 32.876 31.823 -0.021 0.000 1.031 51 V HN 0.379 nan 8.190 nan 0.000 0.479 52 V N 6.575 126.476 119.914 -0.021 0.000 2.407 52 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 52 V C 0.760 176.828 176.094 -0.044 0.000 1.037 52 V CA -0.448 61.839 62.300 -0.021 0.000 0.900 52 V CB 1.317 33.125 31.823 -0.025 0.000 0.983 52 V HN 0.868 nan 8.190 nan 0.000 0.459 53 K N 2.164 122.548 120.400 -0.026 0.000 2.440 53 K HA 0.180 4.500 4.320 -0.000 0.000 0.207 53 K C 0.584 177.175 176.600 -0.014 0.000 1.112 53 K CA -0.291 55.980 56.287 -0.027 0.000 1.036 53 K CB 0.539 33.029 32.500 -0.016 0.000 0.935 53 K HN 0.567 nan 8.250 nan 0.000 0.564 54 N N 2.869 121.565 118.700 -0.006 0.000 2.420 54 N HA -0.018 4.722 4.740 -0.000 0.000 0.262 54 N C 0.563 176.077 175.510 0.007 0.000 1.144 54 N CA 0.367 53.420 53.050 0.005 0.000 0.952 54 N CB 1.059 39.555 38.487 0.014 0.000 1.081 54 N HN 0.109 nan 8.380 nan 0.000 0.480 55 K N 3.062 123.469 120.400 0.011 0.000 2.057 55 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 55 K C 1.330 177.947 176.600 0.028 0.000 1.049 55 K CA 1.327 57.626 56.287 0.019 0.000 0.931 55 K CB 0.067 32.579 32.500 0.020 0.000 0.714 55 K HN 0.513 nan 8.250 nan 0.000 0.440 56 E N 1.047 121.263 120.200 0.027 0.000 2.038 56 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 56 E C 0.755 177.383 176.600 0.046 0.000 1.000 56 E CA 0.923 57.343 56.400 0.033 0.000 0.803 56 E CB -0.386 29.332 29.700 0.030 0.000 0.750 56 E HN 0.213 nan 8.360 nan 0.000 0.448 63 A N 1.197 123.911 122.820 -0.176 0.000 1.933 63 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 63 A C 1.933 179.471 177.584 -0.077 0.000 1.175 63 A CA 2.007 53.983 52.037 -0.102 0.000 0.628 63 A CB -0.487 18.483 19.000 -0.051 0.000 0.814 63 A HN 0.314 nan 8.150 nan 0.000 0.444 64 E N 0.133 120.296 120.200 -0.063 0.000 2.047 64 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 64 E C 2.009 178.579 176.600 -0.050 0.000 0.987 64 E CA 1.582 57.972 56.400 -0.016 0.000 0.799 64 E CB -0.869 28.875 29.700 0.073 0.000 0.752 64 E HN 0.368 nan 8.360 nan 0.000 0.449 65 G N 1.111 109.829 108.800 -0.136 0.000 2.491 65 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 65 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 65 G C 1.646 176.491 174.900 -0.091 0.000 1.180 65 G CA 1.152 46.172 45.100 -0.133 0.000 0.774 65 G HN 0.322 nan 8.290 nan 0.000 0.562 66 L N 0.714 121.860 121.223 -0.128 0.000 2.079 66 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 66 L C 3.404 180.227 176.870 -0.078 0.000 1.081 66 L CA 1.145 55.953 54.840 -0.053 0.000 0.752 66 L CB -0.397 41.658 42.059 -0.008 0.000 0.896 66 L HN 0.338 nan 8.230 nan 0.000 0.433 67 A N -1.175 121.597 122.820 -0.079 0.000 1.969 67 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 67 A C 2.140 179.671 177.584 -0.089 0.000 1.169 67 A CA 1.165 53.133 52.037 -0.115 0.000 0.635 67 A CB -0.705 18.259 19.000 -0.060 0.000 0.810 67 A HN 0.449 nan 8.150 nan 0.000 0.445 68 Y N 0.516 120.740 120.300 -0.126 0.000 2.163 68 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 68 Y C 1.976 177.808 175.900 -0.113 0.000 1.136 68 Y CA 1.796 59.840 58.100 -0.094 0.000 1.147 68 Y CB -0.307 38.119 38.460 -0.056 0.000 0.987 68 Y HN 0.219 nan 8.280 nan 0.000 0.509 69 L N -0.468 120.720 121.223 -0.058 0.000 2.017 69 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 69 L C 2.645 179.355 176.870 -0.266 0.000 1.073 69 L CA 1.302 56.074 54.840 -0.114 0.000 0.745 69 L CB -0.985 41.072 42.059 -0.004 0.000 0.894 69 L HN 0.297 nan 8.230 nan 0.000 0.432 70 A N -0.103 122.401 122.820 -0.526 0.000 2.172 70 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 70 A C 1.351 178.667 177.584 -0.447 0.000 1.154 70 A CA 1.013 52.531 52.037 -0.866 0.000 0.701 70 A CB -0.937 17.267 19.000 -1.327 0.000 0.789 70 A HN 0.398 nan 8.150 nan 0.000 0.465 74 D N 2.445 122.826 120.400 -0.033 0.000 2.443 74 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 74 D C 0.428 176.726 176.300 -0.003 0.000 1.097 74 D CA 0.023 54.017 54.000 -0.009 0.000 0.865 74 D CB 1.631 42.432 40.800 0.002 0.000 1.034 74 D HN 0.059 nan 8.370 nan 0.000 0.511 75 Q N 1.124 120.932 119.800 0.014 0.000 2.403 75 Q HA -0.032 4.307 4.340 -0.000 0.000 0.203 75 Q C 1.401 177.458 176.000 0.095 0.000 0.932 75 Q CA 0.172 56.009 55.803 0.056 0.000 0.945 75 Q CB 0.336 29.114 28.738 0.067 0.000 1.045 75 Q HN 0.268 nan 8.270 nan 0.000 0.511 76 S N -0.193 115.542 115.700 0.058 0.000 2.378 76 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 76 S C 1.894 176.528 174.600 0.058 0.000 1.052 76 S CA 1.739 59.970 58.200 0.050 0.000 1.084 76 S CB -0.385 62.840 63.200 0.041 0.000 0.950 76 S HN 0.398 nan 8.310 nan 0.000 0.440 77 S N 0.231 115.975 115.700 0.073 0.000 2.359 77 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 77 S C 1.677 176.318 174.600 0.069 0.000 1.035 77 S CA 1.455 59.705 58.200 0.084 0.000 1.018 77 S CB -0.518 62.746 63.200 0.108 0.000 0.876 77 S HN 0.654 nan 8.310 nan 0.000 0.448 78 Y N 2.938 123.209 120.300 -0.049 0.000 2.333 78 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 78 Y C 1.817 177.685 175.900 -0.053 0.000 1.144 78 Y CA 1.208 59.261 58.100 -0.078 0.000 1.228 78 Y CB -0.376 38.033 38.460 -0.085 0.000 0.985 78 Y HN 0.179 nan 8.280 nan 0.000 0.542 79 N N 0.347 118.995 118.700 -0.087 0.000 2.250 79 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 79 N C 2.300 177.730 175.510 -0.133 0.000 1.017 79 N CA 1.749 54.704 53.050 -0.157 0.000 0.866 79 N CB -0.568 37.903 38.487 -0.027 0.000 0.985 79 N HN 0.513 nan 8.380 nan 0.000 0.429 80 R N 1.350 121.814 120.500 -0.060 0.000 2.081 80 R HA 0.029 4.369 4.340 -0.000 0.000 0.235 80 R C 1.581 177.854 176.300 -0.045 0.000 1.131 80 R CA 0.849 56.935 56.100 -0.024 0.000 0.960 80 R CB -1.490 28.827 30.300 0.028 0.000 0.856 80 R HN 0.211 nan 8.270 nan 0.000 0.436 84 R N 0.463 120.962 120.500 -0.002 0.000 2.317 84 R HA 0.151 4.491 4.340 -0.000 0.000 0.208 84 R C 1.075 177.418 176.300 0.071 0.000 0.914 84 R CA 1.301 57.431 56.100 0.049 0.000 1.060 84 R CB 0.477 30.833 30.300 0.093 0.000 1.015 84 R HN 0.222 nan 8.270 nan 0.000 0.498 85 G N -1.598 107.220 108.800 0.029 0.000 2.624 85 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.190 85 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.190 85 G C 0.657 175.553 174.900 -0.007 0.000 1.008 85 G CA -0.472 44.651 45.100 0.039 0.000 0.731 85 G HN 0.611 nan 8.290 nan 0.000 0.478 86 G N -0.178 108.587 108.800 -0.057 0.000 2.143 86 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 86 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 86 G C 0.197 175.019 174.900 -0.129 0.000 0.991 86 G CA 1.132 46.164 45.100 -0.113 0.000 0.689 86 G HN 0.889 nan 8.290 nan 0.000 0.522 87 R N -1.288 119.125 120.500 -0.145 0.000 2.637 87 R HA 0.677 5.017 4.340 -0.000 0.000 0.291 87 R C 0.663 176.680 176.300 -0.471 0.000 0.963 87 R CA -1.012 54.943 56.100 -0.241 0.000 0.901 87 R CB 1.320 31.543 30.300 -0.127 0.000 1.160 87 R HN 0.061 nan 8.270 nan 0.000 0.457 88 L N 1.307 122.202 121.223 -0.546 0.000 2.388 88 L HA 0.234 4.574 4.340 -0.000 0.000 0.209 88 L C 0.674 177.231 176.870 -0.522 0.000 1.061 88 L CA 1.369 55.847 54.840 -0.604 0.000 0.834 88 L CB 0.260 41.900 42.059 -0.698 0.000 1.029 88 L HN 0.588 nan 8.230 nan 0.000 0.473 89 F N -1.832 117.921 119.950 -0.330 0.000 2.664 89 F HA 0.240 4.766 4.527 -0.000 0.000 0.303 89 F C 0.164 175.980 175.800 0.028 0.000 1.092 89 F CA -1.353 56.556 58.000 -0.152 0.000 1.305 89 F CB -1.176 37.769 39.000 -0.092 0.000 1.054 89 F HN -0.049 nan 8.300 nan 0.000 0.565 90 Y N 0.037 120.513 120.300 0.294 0.000 3.396 90 Y HA -0.156 4.394 4.550 -0.000 0.000 0.214 90 Y C 1.682 177.789 175.900 0.345 0.000 1.203 90 Y CA 0.325 58.610 58.100 0.309 0.000 1.401 90 Y CB -1.959 36.740 38.460 0.398 0.000 1.409 90 Y HN 0.353 nan 8.280 nan 0.000 0.594 91 G N -1.721 107.261 108.800 0.303 0.000 2.153 91 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.252 91 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.252 91 G C 0.425 175.429 174.900 0.173 0.000 0.994 91 G CA 0.059 45.296 45.100 0.228 0.000 0.698 91 G HN 1.578 nan 8.290 nan 0.000 0.521 92 A N 0.598 123.442 122.820 0.039 0.000 2.477 92 A HA 0.616 4.936 4.320 -0.000 0.000 0.246 92 A C 0.032 177.515 177.584 -0.168 0.000 1.078 92 A CA -0.156 51.664 52.037 -0.360 0.000 0.770 92 A CB 0.548 19.078 19.000 -0.783 0.000 1.011 92 A HN 0.234 nan 8.150 nan 0.000 0.494 93 P HA 0.126 nan 4.420 nan 0.000 0.251 93 P C 0.103 177.342 177.300 -0.102 0.000 1.223 93 P CA 0.683 63.741 63.100 -0.070 0.000 0.796 93 P CB -0.517 31.174 31.700 -0.015 0.000 1.068 97 V N 6.579 126.501 119.914 0.014 0.000 2.407 97 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 97 V C -0.050 176.028 176.094 -0.026 0.000 1.037 97 V CA -0.593 61.755 62.300 0.080 0.000 0.900 97 V CB 1.813 33.803 31.823 0.279 0.000 0.983 97 V HN 0.405 nan 8.190 nan 0.000 0.459 98 V N 7.880 127.688 119.914 -0.176 0.000 2.257 98 V HA 0.323 4.443 4.120 -0.000 0.000 0.269 98 V C -2.045 173.830 176.094 -0.366 0.000 1.040 98 V CA -1.490 60.664 62.300 -0.244 0.000 0.813 98 V CB 1.211 32.871 31.823 -0.272 0.000 1.065 98 V HN 0.735 nan 8.190 nan 0.000 0.457 99 P HA 0.543 nan 4.420 nan 0.000 0.276 99 P C -0.617 176.562 177.300 -0.201 0.000 1.252 99 P CA -0.275 62.488 63.100 -0.562 0.000 0.802 99 P CB 1.999 32.951 31.700 -1.247 0.000 1.035 100 I N -3.037 117.350 120.570 -0.306 0.000 2.994 100 I HA 0.536 4.706 4.170 -0.000 0.000 0.306 100 I C -0.870 174.668 176.117 -0.965 0.000 1.195 100 I CA -1.255 59.775 61.300 -0.451 0.000 1.001 100 I CB 2.329 40.164 38.000 -0.275 0.000 1.244 100 I HN 0.014 nan 8.210 nan 0.000 0.437 101 D N 5.291 124.991 120.400 -1.167 0.000 2.325 101 D HA 0.292 4.932 4.640 -0.000 0.000 0.251 101 D C -1.660 174.314 176.300 -0.543 0.000 1.196 101 D CA -2.299 51.086 54.000 -1.024 0.000 0.866 101 D CB 1.513 41.861 40.800 -0.754 0.000 1.101 101 D HN 0.385 nan 8.370 nan 0.000 0.476 102 P HA -0.061 nan 4.420 nan 0.000 0.233 102 P C 0.956 177.910 177.300 -0.577 0.000 1.167 102 P CA 0.667 63.545 63.100 -0.371 0.000 0.770 102 P CB -0.033 31.521 31.700 -0.244 0.000 0.837 103 T N -4.114 110.106 114.554 -0.557 0.000 3.148 103 T HA 0.046 4.396 4.350 -0.000 0.000 0.253 103 T C 1.409 175.682 174.700 -0.712 0.000 1.134 103 T CA 0.393 62.051 62.100 -0.736 0.000 1.051 103 T CB -0.507 68.170 68.868 -0.319 0.000 0.959 103 T HN -0.023 nan 8.240 nan 0.000 0.525 104 Q N 0.037 119.530 119.800 -0.512 0.000 2.247 104 Q HA 0.211 4.551 4.340 -0.000 0.000 0.204 104 Q C -0.106 175.831 176.000 -0.104 0.000 0.872 104 Q CA -0.264 55.402 55.803 -0.228 0.000 0.951 104 Q CB -0.209 28.415 28.738 -0.191 0.000 1.099 104 Q HN 0.662 nan 8.270 nan 0.000 0.501 105 Y N 0.184 120.442 120.300 -0.070 0.000 2.753 105 Y HA -0.444 4.106 4.550 -0.000 0.000 0.449 105 Y C 1.961 177.833 175.900 -0.048 0.000 1.127 105 Y CA 1.292 59.361 58.100 -0.052 0.000 2.530 105 Y CB -1.768 36.670 38.460 -0.037 0.000 1.155 105 Y HN 0.236 nan 8.280 nan 0.000 0.645 106 G N -0.194 108.703 108.800 0.162 0.000 2.440 106 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 106 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 106 G C -0.868 174.054 174.900 0.037 0.000 1.154 106 G CA 1.541 46.682 45.100 0.069 0.000 0.767 106 G HN 0.486 nan 8.290 nan 0.000 0.552 107 P HA -0.032 nan 4.420 nan 0.000 0.218 107 P C 2.090 179.392 177.300 0.004 0.000 1.148 107 P CA 1.748 64.860 63.100 0.020 0.000 0.822 107 P CB -0.107 31.605 31.700 0.020 0.000 0.784 108 A N -1.066 121.742 122.820 -0.021 0.000 1.969 108 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 108 A C 2.153 179.724 177.584 -0.022 0.000 1.169 108 A CA 1.133 53.144 52.037 -0.043 0.000 0.635 108 A CB -1.444 17.480 19.000 -0.127 0.000 0.810 108 A HN 0.126 nan 8.150 nan 0.000 0.445 109 L N -0.834 120.374 121.223 -0.026 0.000 2.044 109 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 109 L C 2.533 179.393 176.870 -0.016 0.000 1.075 109 L CA 0.881 55.703 54.840 -0.029 0.000 0.747 109 L CB -0.567 41.479 42.059 -0.021 0.000 0.903 109 L HN 0.223 nan 8.230 nan 0.000 0.435 110 V N 0.091 120.004 119.914 -0.001 0.000 2.231 110 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 110 V C 2.173 178.276 176.094 0.014 0.000 1.054 110 V CA 2.160 64.462 62.300 0.003 0.000 1.015 110 V CB -0.591 31.237 31.823 0.009 0.000 0.638 110 V HN 0.460 nan 8.190 nan 0.000 0.444 111 D N -0.802 119.629 120.400 0.051 0.000 2.133 111 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 111 D C 2.161 178.506 176.300 0.074 0.000 0.997 111 D CA 1.760 55.833 54.000 0.123 0.000 0.840 111 D CB -0.712 40.224 40.800 0.227 0.000 0.947 111 D HN 0.563 nan 8.370 nan 0.000 0.452 112 C N 0.784 120.102 119.300 0.029 0.000 2.432 112 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 112 C C 2.876 177.791 174.990 -0.125 0.000 1.249 112 C CA 1.559 60.532 59.018 -0.074 0.000 1.725 112 C CB -1.162 26.520 27.740 -0.097 0.000 2.028 112 C HN 0.416 nan 8.230 nan 0.000 0.477 113 G N 0.164 108.916 108.800 -0.081 0.000 2.408 113 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 113 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 113 G C 1.564 176.414 174.900 -0.083 0.000 1.150 113 G CA 1.001 46.054 45.100 -0.078 0.000 0.776 113 G HN 0.608 nan 8.290 nan 0.000 0.542 114 I N 0.174 120.703 120.570 -0.067 0.000 2.226 114 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 114 I C 2.605 178.647 176.117 -0.125 0.000 1.100 114 I CA 0.846 62.107 61.300 -0.065 0.000 1.374 114 I CB -0.128 37.860 38.000 -0.020 0.000 1.057 114 I HN 0.192 nan 8.210 nan 0.000 0.413 115 L N -0.178 120.916 121.223 -0.215 0.000 2.072 115 L HA -0.193 4.147 4.340 -0.000 0.000 0.205 115 L C 2.615 179.326 176.870 -0.265 0.000 1.079 115 L CA 1.374 56.005 54.840 -0.347 0.000 0.752 115 L CB -0.145 41.495 42.059 -0.699 0.000 0.906 115 L HN 0.300 nan 8.230 nan 0.000 0.436 116 C N -0.272 118.898 119.300 -0.216 0.000 2.425 116 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 116 C C 2.690 177.609 174.990 -0.119 0.000 1.280 116 C CA 1.021 59.941 59.018 -0.164 0.000 1.744 116 C CB -0.702 26.954 27.740 -0.139 0.000 1.989 116 C HN 0.642 nan 8.230 nan 0.000 0.491 117 Q N 1.064 120.803 119.800 -0.101 0.000 2.119 117 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 117 Q C 2.033 177.988 176.000 -0.076 0.000 0.972 117 Q CA 2.366 58.126 55.803 -0.071 0.000 0.847 117 Q CB -0.647 28.060 28.738 -0.052 0.000 0.903 117 Q HN 0.609 nan 8.270 nan 0.000 0.433 118 T N 0.900 115.395 114.554 -0.097 0.000 2.720 118 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 118 T C 1.733 176.376 174.700 -0.095 0.000 1.037 118 T CA 1.491 63.535 62.100 -0.093 0.000 1.144 118 T CB -0.262 68.536 68.868 -0.116 0.000 0.864 118 T HN 0.276 nan 8.240 nan 0.000 0.444 119 I N 1.358 121.857 120.570 -0.119 0.000 2.127 119 I HA -0.214 3.956 4.170 -0.000 0.000 0.241 119 I C 2.984 179.053 176.117 -0.081 0.000 1.075 119 I CA 1.306 62.542 61.300 -0.107 0.000 1.334 119 I CB -0.572 37.354 38.000 -0.124 0.000 1.040 119 I HN 0.205 nan 8.210 nan 0.000 0.405 120 A N 0.957 123.732 122.820 -0.075 0.000 1.902 120 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 120 A C 2.308 179.861 177.584 -0.052 0.000 1.181 120 A CA 1.471 53.471 52.037 -0.062 0.000 0.623 120 A CB -0.855 18.112 19.000 -0.055 0.000 0.818 120 A HN 0.392 nan 8.150 nan 0.000 0.443 121 L N -0.981 120.215 121.223 -0.045 0.000 2.056 121 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 121 L C 3.119 179.970 176.870 -0.031 0.000 1.078 121 L CA 1.007 55.828 54.840 -0.031 0.000 0.749 121 L CB -0.656 41.388 42.059 -0.025 0.000 0.901 121 L HN 0.443 nan 8.230 nan 0.000 0.433 122 A N 0.254 123.049 122.820 -0.041 0.000 1.902 122 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 122 A C 2.543 180.106 177.584 -0.035 0.000 1.181 122 A CA 1.821 53.836 52.037 -0.037 0.000 0.623 122 A CB -0.685 18.288 19.000 -0.046 0.000 0.818 122 A HN 0.402 nan 8.150 nan 0.000 0.443 123 A N -1.108 121.685 122.820 -0.045 0.000 1.902 123 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 123 A C 2.300 179.862 177.584 -0.037 0.000 1.181 123 A CA 2.277 54.286 52.037 -0.047 0.000 0.623 123 A CB -1.249 17.715 19.000 -0.059 0.000 0.818 123 A HN 0.429 nan 8.150 nan 0.000 0.443 124 T N 0.517 115.050 114.554 -0.035 0.000 2.821 124 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 124 T C 2.294 176.996 174.700 0.003 0.000 1.046 124 T CA 1.878 63.967 62.100 -0.018 0.000 1.139 124 T CB -0.406 68.452 68.868 -0.017 0.000 0.871 124 T HN 0.797 nan 8.240 nan 0.000 0.454 125 S N 1.431 117.130 115.700 -0.002 0.000 2.423 125 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 125 S C 1.735 176.341 174.600 0.009 0.000 1.014 125 S CA 0.673 58.876 58.200 0.005 0.000 0.965 125 S CB -0.602 62.597 63.200 -0.001 0.000 0.785 125 S HN 0.470 nan 8.310 nan 0.000 0.495 126 L N 0.995 122.220 121.223 0.003 0.000 2.611 126 L HA 0.358 4.698 4.340 -0.000 0.000 0.229 126 L C 1.722 178.607 176.870 0.025 0.000 1.137 126 L CA 0.260 55.106 54.840 0.010 0.000 0.901 126 L CB -0.442 41.615 42.059 -0.002 0.000 1.098 126 L HN 0.579 nan 8.230 nan 0.000 0.456 127 G N 0.642 109.460 108.800 0.030 0.000 2.148 127 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 127 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 127 G C 0.170 175.089 174.900 0.033 0.000 0.981 127 G CA -0.257 44.878 45.100 0.059 0.000 0.670 127 G HN 0.171 nan 8.290 nan 0.000 0.528 128 I N 1.501 122.051 120.570 -0.033 0.000 2.304 128 I HA 0.604 4.774 4.170 -0.000 0.000 0.291 128 I C 1.078 177.156 176.117 -0.065 0.000 1.018 128 I CA -0.950 60.281 61.300 -0.115 0.000 1.260 128 I CB 0.485 38.412 38.000 -0.123 0.000 1.390 128 I HN 0.343 nan 8.210 nan 0.000 0.475 129 A N 6.819 129.616 122.820 -0.037 0.000 2.445 129 A HA 0.490 4.810 4.320 -0.000 0.000 0.242 129 A C 0.250 177.890 177.584 0.094 0.000 1.075 129 A CA -0.092 51.919 52.037 -0.044 0.000 0.777 129 A CB 0.056 19.025 19.000 -0.052 0.000 1.013 129 A HN 0.943 nan 8.150 nan 0.000 0.493 130 N N -0.470 118.217 118.700 -0.022 0.000 2.927 130 N HA 0.762 5.502 4.740 -0.000 0.000 0.248 130 N C -0.914 174.627 175.510 0.052 0.000 1.443 130 N CA -0.696 52.409 53.050 0.091 0.000 0.870 130 N CB 1.351 39.824 38.487 -0.023 0.000 1.444 130 N HN 0.751 nan 8.380 nan 0.000 0.519 134 G N 2.129 111.030 108.800 0.170 0.000 2.572 134 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 134 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 134 G C 0.807 175.823 174.900 0.193 0.000 1.133 134 G CA 0.716 45.959 45.100 0.238 0.000 0.791 134 G HN 0.810 nan 8.290 nan 0.000 0.538 135 Y N 1.783 122.174 120.300 0.153 0.000 2.421 135 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 135 Y C 3.029 178.939 175.900 0.016 0.000 1.136 135 Y CA 0.855 58.996 58.100 0.069 0.000 1.255 135 Y CB -0.760 37.736 38.460 0.060 0.000 0.991 135 Y HN 0.123 nan 8.280 nan 0.000 0.552 136 T N -1.023 113.691 114.554 0.267 0.000 2.778 136 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 136 T C 2.289 176.790 174.700 -0.332 0.000 1.050 136 T CA 1.348 63.546 62.100 0.164 0.000 1.137 136 T CB -0.782 68.200 68.868 0.190 0.000 0.860 136 T HN 0.559 nan 8.240 nan 0.000 0.468 137 G N 1.268 109.560 108.800 -0.847 0.000 2.479 137 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 137 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 137 G C 1.361 176.164 174.900 -0.162 0.000 1.115 137 G CA 0.316 44.893 45.100 -0.872 0.000 0.757 137 G HN 0.479 nan 8.290 nan 0.000 0.560 138 L N 0.427 121.590 121.223 -0.100 0.000 2.362 138 L HA 0.022 4.362 4.340 -0.000 0.000 0.219 138 L C 3.198 179.968 176.870 -0.167 0.000 1.134 138 L CA 0.542 55.322 54.840 -0.100 0.000 0.807 138 L CB -0.220 41.824 42.059 -0.025 0.000 0.927 138 L HN 0.291 nan 8.230 nan 0.000 0.447 139 A N -0.272 122.422 122.820 -0.211 0.000 2.070 139 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 139 A C 1.723 179.113 177.584 -0.323 0.000 1.159 139 A CA 1.375 53.175 52.037 -0.395 0.000 0.656 139 A CB -0.469 18.010 19.000 -0.867 0.000 0.800 139 A HN 0.412 nan 8.150 nan 0.000 0.453 140 F N -1.432 118.468 119.950 -0.083 0.000 2.720 140 F HA 0.350 4.877 4.527 -0.000 0.000 0.301 140 F C 2.348 178.078 175.800 -0.117 0.000 1.103 140 F CA 0.156 58.149 58.000 -0.012 0.000 1.291 140 F CB -0.093 38.924 39.000 0.029 0.000 1.086 140 F HN 0.185 nan 8.300 nan 0.000 0.592 141 A N 0.354 123.092 122.820 -0.137 0.000 1.933 141 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 141 A C 2.360 179.684 177.584 -0.433 0.000 1.175 141 A CA 2.146 53.932 52.037 -0.419 0.000 0.628 141 A CB -1.033 17.408 19.000 -0.932 0.000 0.814 141 A HN 0.370 nan 8.150 nan 0.000 0.444 142 S N -1.990 113.500 115.700 -0.350 0.000 2.453 142 S HA 0.292 4.761 4.470 -0.000 0.000 0.231 142 S C 1.706 176.320 174.600 0.023 0.000 1.005 142 S CA 1.290 59.475 58.200 -0.025 0.000 0.949 142 S CB -0.436 62.821 63.200 0.095 0.000 0.774 142 S HN 1.939 nan 8.310 nan 0.000 0.510 143 G N 1.241 110.048 108.800 0.012 0.000 2.234 143 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 143 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 143 G C 0.716 175.630 174.900 0.023 0.000 0.987 143 G CA 0.524 45.650 45.100 0.044 0.000 0.625 143 G HN 0.538 nan 8.290 nan 0.000 0.532 144 L N -0.870 120.356 121.223 0.005 0.000 2.179 144 L HA 0.206 4.546 4.340 -0.000 0.000 0.208 144 L C 2.646 179.469 176.870 -0.077 0.000 1.096 144 L CA 1.273 56.100 54.840 -0.022 0.000 0.779 144 L CB -0.176 41.877 42.059 -0.011 0.000 0.922 144 L HN 0.203 nan 8.230 nan 0.000 0.443 145 R N -0.666 119.771 120.500 -0.105 0.000 2.543 145 R HA 0.282 4.622 4.340 -0.000 0.000 0.323 145 R C 1.868 178.019 176.300 -0.249 0.000 1.002 145 R CA 0.401 56.337 56.100 -0.274 0.000 1.106 145 R CB 0.472 30.534 30.300 -0.396 0.000 1.280 145 R HN 0.151 nan 8.270 nan 0.000 0.549 146 A N 1.587 124.387 122.820 -0.032 0.000 1.902 146 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 146 A C 1.996 179.658 177.584 0.130 0.000 1.181 146 A CA 1.315 53.445 52.037 0.156 0.000 0.623 146 A CB -0.191 18.969 19.000 0.268 0.000 0.818 146 A HN 0.317 nan 8.150 nan 0.000 0.443 147 E N -0.398 119.822 120.200 0.033 0.000 2.106 147 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 147 E C 2.038 178.606 176.600 -0.053 0.000 0.984 147 E CA 1.174 57.586 56.400 0.019 0.000 0.806 147 E CB -0.133 29.570 29.700 0.005 0.000 0.750 147 E HN 0.766 nan 8.360 nan 0.000 0.458 148 E N -0.306 119.795 120.200 -0.166 0.000 2.023 148 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 148 E C 1.862 178.316 176.600 -0.243 0.000 1.003 148 E CA 1.428 57.670 56.400 -0.262 0.000 0.809 148 E CB -0.204 29.220 29.700 -0.459 0.000 0.755 148 E HN 0.219 nan 8.360 nan 0.000 0.449 149 F N 1.134 120.966 119.950 -0.197 0.000 2.216 149 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 149 F C 2.769 178.417 175.800 -0.253 0.000 1.085 149 F CA 1.085 58.916 58.000 -0.281 0.000 1.326 149 F CB -0.704 37.939 39.000 -0.596 0.000 1.027 149 F HN 0.019 nan 8.300 nan 0.000 0.497 150 S N -0.141 115.540 115.700 -0.031 0.000 2.368 150 S HA -0.185 4.284 4.470 -0.000 0.000 0.225 150 S C 1.989 176.521 174.600 -0.112 0.000 1.030 150 S CA 1.287 59.332 58.200 -0.258 0.000 0.999 150 S CB -0.234 62.961 63.200 -0.008 0.000 0.844 150 S HN 0.374 nan 8.310 nan 0.000 0.459 151 K N 0.785 121.168 120.400 -0.029 0.000 2.062 151 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 151 K C 2.368 178.973 176.600 0.008 0.000 1.051 151 K CA 0.791 57.080 56.287 0.004 0.000 0.941 151 K CB -0.127 32.369 32.500 -0.006 0.000 0.719 151 K HN 0.206 nan 8.250 nan 0.000 0.440 152 R N 0.691 121.190 120.500 -0.001 0.000 2.120 152 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 152 R C 2.146 178.474 176.300 0.046 0.000 1.123 152 R CA 0.987 57.103 56.100 0.026 0.000 0.975 152 R CB -0.222 30.108 30.300 0.050 0.000 0.866 152 R HN 0.146 nan 8.270 nan 0.000 0.446 153 L N -0.969 120.274 121.223 0.032 0.000 2.341 153 L HA 0.133 4.473 4.340 -0.000 0.000 0.214 153 L C 1.139 178.109 176.870 0.167 0.000 1.115 153 L CA 0.630 55.526 54.840 0.094 0.000 0.820 153 L CB 0.099 42.198 42.059 0.067 0.000 0.944 153 L HN 0.477 nan 8.230 nan 0.000 0.452 154 G N -0.553 108.331 108.800 0.141 0.000 2.142 154 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 154 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 154 G C 0.078 175.133 174.900 0.258 0.000 1.015 154 G CA -0.643 44.549 45.100 0.154 0.000 0.716 154 G HN 0.004 nan 8.290 nan 0.000 0.508 155 F N 0.843 120.825 119.950 0.053 0.000 2.595 155 F HA 0.347 4.874 4.527 -0.000 0.000 0.359 155 F C -0.879 174.877 175.800 -0.073 0.000 1.147 155 F CA -1.756 56.253 58.000 0.016 0.000 1.341 155 F CB 0.006 39.067 39.000 0.102 0.000 1.104 155 F HN -0.008 nan 8.300 nan 0.000 0.603 156 P HA 0.053 nan 4.420 nan 0.000 0.274 156 P C -0.469 176.820 177.300 -0.019 0.000 1.231 156 P CA -0.485 62.477 63.100 -0.231 0.000 0.790 156 P CB 0.392 31.648 31.700 -0.739 0.000 0.951 157 E N 0.817 121.034 120.200 0.027 0.000 2.465 157 E HA 0.144 4.494 4.350 -0.000 0.000 0.260 157 E C 1.094 177.793 176.600 0.165 0.000 0.980 157 E CA 1.091 57.550 56.400 0.097 0.000 0.927 157 E CB -0.398 29.337 29.700 0.060 0.000 0.934 157 E HN 0.760 nan 8.360 nan 0.000 0.459 158 G N 3.423 112.331 108.800 0.180 0.000 2.268 158 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.240 158 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.240 158 G C -0.285 174.733 174.900 0.198 0.000 1.010 158 G CA 0.222 45.422 45.100 0.165 0.000 0.618 158 G HN 0.537 nan 8.290 nan 0.000 0.516 159 Y N 1.785 122.091 120.300 0.012 0.000 2.411 159 Y HA 0.581 5.131 4.550 -0.000 0.000 0.333 159 Y C 0.869 176.768 175.900 -0.001 0.000 1.186 159 Y CA 0.010 58.072 58.100 -0.064 0.000 1.381 159 Y CB 1.176 39.531 38.460 -0.175 0.000 1.273 159 Y HN 0.577 nan 8.280 nan 0.000 0.546 160 A N 3.438 126.242 122.820 -0.026 0.000 2.346 160 A HA 0.582 4.902 4.320 -0.000 0.000 0.313 160 A C -1.280 176.239 177.584 -0.108 0.000 1.140 160 A CA -0.817 51.219 52.037 -0.002 0.000 0.826 160 A CB 0.520 19.503 19.000 -0.028 0.000 1.332 160 A HN 0.638 nan 8.150 nan 0.000 0.457 161 F N 1.004 120.799 119.950 -0.257 0.000 2.572 161 F HA 0.440 4.967 4.527 -0.000 0.000 0.370 161 F C 1.104 176.812 175.800 -0.155 0.000 1.103 161 F CA 1.382 59.234 58.000 -0.246 0.000 1.286 161 F CB 0.902 39.703 39.000 -0.332 0.000 1.105 161 F HN 0.533 nan 8.300 nan 0.000 0.583 162 G N 3.311 111.550 108.800 -0.934 0.000 2.865 162 G HA2 0.236 4.196 3.960 -0.000 0.000 0.204 162 G HA3 0.236 4.196 3.960 -0.000 0.000 0.204 162 G C -0.670 173.722 174.900 -0.847 0.000 1.140 162 G CA 0.700 45.415 45.100 -0.642 0.000 0.842 162 G HN 0.842 nan 8.290 nan 0.000 0.631 163 C N -0.920 117.680 119.300 -1.167 0.000 3.249 163 C HA 0.698 5.158 4.460 -0.000 0.000 0.350 163 C C -1.189 173.538 174.990 -0.438 0.000 1.431 163 C CA 0.187 58.810 59.018 -0.659 0.000 1.209 163 C CB 1.034 28.631 27.740 -0.239 0.000 1.546 163 C HN 0.944 nan 8.230 nan 0.000 0.450 164 S N 0.600 116.299 115.700 -0.001 0.000 2.579 164 S HA 0.850 5.320 4.470 -0.000 0.000 0.272 164 S C -1.809 172.797 174.600 0.010 0.000 1.141 164 S CA -0.567 57.661 58.200 0.045 0.000 0.843 164 S CB 1.388 64.723 63.200 0.225 0.000 1.122 164 S HN 1.143 nan 8.310 nan 0.000 0.468 165 V N 2.258 122.147 119.914 -0.041 0.000 2.483 165 V HA 0.439 4.558 4.120 -0.000 0.000 0.297 165 V C -0.504 175.539 176.094 -0.086 0.000 1.027 165 V CA -0.682 61.590 62.300 -0.047 0.000 0.855 165 V CB 1.240 33.022 31.823 -0.068 0.000 0.995 165 V HN 0.883 nan 8.190 nan 0.000 0.424 166 L N 5.648 126.825 121.223 -0.076 0.000 2.395 166 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 166 L C -0.540 176.203 176.870 -0.212 0.000 1.133 166 L CA -0.276 54.440 54.840 -0.206 0.000 0.812 166 L CB 0.846 42.777 42.059 -0.213 0.000 1.125 166 L HN 0.408 nan 8.230 nan 0.000 0.452 167 L N 1.644 122.662 121.223 -0.342 0.000 2.422 167 L HA 0.924 5.264 4.340 -0.000 0.000 0.264 167 L C 0.129 176.825 176.870 -0.289 0.000 0.984 167 L CA -0.416 54.293 54.840 -0.218 0.000 0.819 167 L CB 2.090 44.061 42.059 -0.147 0.000 1.330 167 L HN 0.827 nan 8.230 nan 0.000 0.410 168 G N -0.110 108.663 108.800 -0.044 0.000 2.356 168 G HA2 0.237 4.197 3.960 -0.000 0.000 0.281 168 G HA3 0.237 4.197 3.960 -0.000 0.000 0.281 168 G C -1.836 173.088 174.900 0.040 0.000 1.246 168 G CA -0.692 44.430 45.100 0.036 0.000 0.889 168 G HN 0.472 nan 8.290 nan 0.000 0.486 169 H N 0.316 119.558 119.070 0.286 0.000 2.457 169 H HA 0.641 5.197 4.556 -0.000 0.000 0.335 169 H C 0.557 175.978 175.328 0.156 0.000 1.115 169 H CA 0.300 56.457 56.048 0.181 0.000 1.219 169 H CB 1.680 31.511 29.762 0.115 0.000 1.471 169 H HN 0.780 nan 8.280 nan 0.000 0.491 170 A N 2.665 125.581 122.820 0.160 0.000 2.492 170 A HA -0.051 4.269 4.320 -0.000 0.000 0.254 170 A C 1.330 178.947 177.584 0.055 0.000 1.091 170 A CA -0.195 51.850 52.037 0.014 0.000 0.768 170 A CB 0.067 19.110 19.000 0.072 0.000 1.028 170 A HN 0.811 nan 8.150 nan 0.000 0.498 171 N N 1.012 119.722 118.700 0.016 0.000 2.278 171 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 171 N C 0.599 176.112 175.510 0.004 0.000 1.023 171 N CA 1.713 54.784 53.050 0.035 0.000 0.862 171 N CB 0.168 38.687 38.487 0.053 0.000 1.003 171 N HN 0.785 nan 8.380 nan 0.000 0.431 172 T N -2.791 111.747 114.554 -0.027 0.000 2.876 172 T HA 0.506 4.856 4.350 -0.000 0.000 0.289 172 T C -0.156 174.509 174.700 -0.058 0.000 1.014 172 T CA -0.798 61.279 62.100 -0.040 0.000 0.986 172 T CB 1.648 70.495 68.868 -0.036 0.000 1.021 172 T HN -0.109 nan 8.240 nan 0.000 0.458 173 T N 2.028 116.524 114.554 -0.097 0.000 2.847 173 T HA 0.619 4.969 4.350 -0.000 0.000 0.279 173 T C -0.568 173.982 174.700 -0.250 0.000 0.984 173 T CA -0.721 61.245 62.100 -0.224 0.000 0.988 173 T CB 0.753 69.455 68.868 -0.276 0.000 1.040 173 T HN 0.869 nan 8.240 nan 0.000 0.528 174 K N 1.507 121.621 120.400 -0.477 0.000 2.557 174 K HA 0.463 4.783 4.320 -0.000 0.000 0.261 174 K C -3.089 173.288 176.600 -0.372 0.000 0.932 174 K CA -1.711 54.408 56.287 -0.278 0.000 0.829 174 K CB 1.844 34.308 32.500 -0.059 0.000 1.358 174 K HN 0.238 nan 8.250 nan 0.000 0.430 175 P HA 0.268 nan 4.420 nan 0.000 0.274 175 P C -2.604 174.674 177.300 -0.036 0.000 1.231 175 P CA -1.170 61.842 63.100 -0.147 0.000 0.790 175 P CB 0.131 31.774 31.700 -0.094 0.000 0.951 176 P HA 0.036 nan 4.420 nan 0.000 0.273 176 P C -0.138 177.167 177.300 0.008 0.000 1.250 176 P CA 0.035 63.174 63.100 0.065 0.000 0.793 176 P CB 0.077 31.788 31.700 0.018 0.000 1.011 177 H N -0.662 118.426 119.070 0.030 0.000 2.948 177 H HA 0.076 4.632 4.556 -0.000 0.000 0.351 177 H C -0.471 174.864 175.328 0.012 0.000 1.079 177 H CA -0.396 55.662 56.048 0.017 0.000 1.407 177 H CB -0.459 29.313 29.762 0.016 0.000 1.373 177 H HN 0.041 nan 8.280 nan 0.000 0.605 178 V N 3.817 123.717 119.914 -0.024 0.000 2.572 178 V HA 0.092 4.212 4.120 -0.000 0.000 0.291 178 V C -1.855 174.205 176.094 -0.058 0.000 1.039 178 V CA -1.443 60.815 62.300 -0.070 0.000 1.055 178 V CB -0.031 31.790 31.823 -0.003 0.000 0.969 178 V HN 0.699 nan 8.190 nan 0.000 0.482 179 P HA 0.112 nan 4.420 nan 0.000 0.267 179 P C -0.514 176.805 177.300 0.031 0.000 1.209 179 P CA -0.013 63.069 63.100 -0.029 0.000 0.763 179 P CB 0.289 31.959 31.700 -0.049 0.000 0.816 180 D N 2.910 123.353 120.400 0.071 0.000 2.422 180 D HA 0.040 4.680 4.640 -0.000 0.000 0.227 180 D C 0.811 177.136 176.300 0.042 0.000 1.190 180 D CA -0.137 53.895 54.000 0.053 0.000 0.905 180 D CB 0.407 41.243 40.800 0.059 0.000 1.034 180 D HN 0.149 nan 8.370 nan 0.000 0.507 181 K N 1.733 122.153 120.400 0.034 0.000 2.280 181 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 181 K C 0.781 177.405 176.600 0.041 0.000 1.047 181 K CA 0.710 57.020 56.287 0.037 0.000 0.942 181 K CB 0.352 32.873 32.500 0.035 0.000 0.739 181 K HN 0.384 nan 8.250 nan 0.000 0.457 182 D N 0.938 121.359 120.400 0.035 0.000 2.350 182 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 182 D C 1.064 177.381 176.300 0.028 0.000 0.968 182 D CA 0.968 54.987 54.000 0.033 0.000 0.894 182 D CB 0.142 40.958 40.800 0.027 0.000 0.909 182 D HN 0.197 nan 8.370 nan 0.000 0.520 183 K N 0.010 120.425 120.400 0.025 0.000 2.487 183 K HA 0.147 4.467 4.320 -0.000 0.000 0.192 183 K C 0.501 177.102 176.600 0.001 0.000 1.027 183 K CA 0.148 56.443 56.287 0.014 0.000 1.054 183 K CB 0.851 33.361 32.500 0.016 0.000 0.824 183 K HN 0.133 nan 8.250 nan 0.000 0.510 184 I N 1.869 122.445 120.570 0.009 0.000 2.339 184 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 184 I C 0.206 176.328 176.117 0.010 0.000 0.994 184 I CA -0.491 60.797 61.300 -0.021 0.000 1.191 184 I CB 1.693 39.697 38.000 0.006 0.000 1.343 184 I HN -0.009 nan 8.210 nan 0.000 0.458 185 T N 1.720 116.245 114.554 -0.049 0.000 2.907 185 T HA 0.617 4.967 4.350 -0.000 0.000 0.290 185 T C -0.988 173.660 174.700 -0.088 0.000 1.066 185 T CA -0.839 61.285 62.100 0.039 0.000 1.012 185 T CB 1.648 70.538 68.868 0.038 0.000 1.184 185 T HN 0.193 nan 8.240 nan 0.000 0.522 186 Y N -0.325 119.977 120.300 0.004 0.000 2.376 186 Y HA 0.578 5.128 4.550 -0.000 0.000 0.340 186 Y C -0.412 175.490 175.900 0.003 0.000 0.965 186 Y CA -1.152 56.950 58.100 0.003 0.000 1.078 186 Y CB 2.243 40.705 38.460 0.003 0.000 1.193 186 Y HN 0.517 nan 8.280 nan 0.000 0.452 187 V N 4.671 124.652 119.914 0.113 0.000 2.277 187 V HA 0.269 4.389 4.120 -0.000 0.000 0.269 187 V C 0.011 176.155 176.094 0.084 0.000 1.036 187 V CA -0.815 61.530 62.300 0.075 0.000 0.821 187 V CB 0.317 32.159 31.823 0.032 0.000 1.052 187 V HN 0.708 nan 8.190 nan 0.000 0.462 188 E N 0.000 120.251 120.200 0.085 0.000 2.725 188 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 188 E CA 0.000 56.440 56.400 0.067 0.000 0.976 188 E CB 0.000 29.729 29.700 0.049 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440