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 1twf_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDQENERNIS RLWRAFRTVK EMVKDRGYFI TQEEVELPLE DFKAKYCDSM DATA SEQUENCE GRPQRKMMSF QANPTEESIS KFPDMGSLWV EFCDEPSVGV KTMKTFVIHI DATA SEQUENCE QEKNFQTGIF VYQNNITPSA MKLVPSIPPA TIETFNEAAL VVNITHHELV DATA SEQUENCE PKHIRLSSDE KRELLKRYRL KESQLPRIQR ADPVALYLGL KRGEVVKIIR DATA SEQUENCE KSETSGRYAS YRICM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 D N 2.273 122.672 120.400 -0.001 0.000 2.540 2 D HA 0.081 4.721 4.640 0.000 0.000 0.229 2 D C 0.907 177.209 176.300 0.003 0.000 1.250 2 D CA 0.214 54.214 54.000 -0.000 0.000 0.817 2 D CB 0.609 41.408 40.800 -0.002 0.000 1.060 2 D HN 0.819 nan 8.370 nan 0.000 0.508 3 Q N 0.921 120.723 119.800 0.003 0.000 2.012 3 Q HA -0.341 3.999 4.340 0.000 0.000 0.448 3 Q C 0.883 176.888 176.000 0.008 0.000 0.804 3 Q CA 1.433 57.239 55.803 0.006 0.000 0.803 3 Q CB -0.838 27.903 28.738 0.006 0.000 3.809 3 Q HN 0.001 nan 8.270 nan 0.000 0.841 4 E N 0.591 120.797 120.200 0.010 0.000 2.033 4 E HA -0.267 4.083 4.350 0.000 0.000 0.199 4 E C 1.831 178.441 176.600 0.016 0.000 1.011 4 E CA 1.419 57.826 56.400 0.013 0.000 0.815 4 E CB -0.739 28.969 29.700 0.013 0.000 0.755 4 E HN 0.644 nan 8.360 nan 0.000 0.451 5 N N 1.493 120.202 118.700 0.015 0.000 2.187 5 N HA -0.274 4.466 4.740 0.000 0.000 0.194 5 N C 1.751 177.274 175.510 0.021 0.000 1.002 5 N CA 1.911 54.972 53.050 0.019 0.000 0.882 5 N CB -0.032 38.464 38.487 0.015 0.000 1.003 5 N HN 0.124 nan 8.380 nan 0.000 0.443 6 E N 1.314 121.523 120.200 0.015 0.000 2.012 6 E HA -0.192 4.158 4.350 0.000 0.000 0.197 6 E C 2.025 178.638 176.600 0.021 0.000 1.007 6 E CA 2.028 58.435 56.400 0.013 0.000 0.816 6 E CB -0.460 29.244 29.700 0.006 0.000 0.762 6 E HN 0.630 nan 8.360 nan 0.000 0.451 7 R N 0.145 120.658 120.500 0.022 0.000 2.323 7 R HA 0.072 4.412 4.340 0.000 0.000 0.198 7 R C 1.715 178.036 176.300 0.035 0.000 0.988 7 R CA 0.986 57.104 56.100 0.030 0.000 1.041 7 R CB -0.364 29.951 30.300 0.025 0.000 0.926 7 R HN 0.109 nan 8.270 nan 0.000 0.476 8 N N 1.519 120.240 118.700 0.034 0.000 2.368 8 N HA 0.021 4.761 4.740 0.000 0.000 0.176 8 N C 1.555 177.096 175.510 0.051 0.000 1.021 8 N CA 0.594 53.666 53.050 0.036 0.000 0.888 8 N CB 0.156 38.663 38.487 0.032 0.000 0.995 8 N HN 0.304 nan 8.380 nan 0.000 0.437 9 I N -0.113 120.494 120.570 0.062 0.000 2.286 9 I HA -0.145 4.025 4.170 0.000 0.000 0.245 9 I C 2.344 178.517 176.117 0.093 0.000 1.104 9 I CA 0.519 61.878 61.300 0.099 0.000 1.397 9 I CB -0.353 37.709 38.000 0.103 0.000 1.072 9 I HN 0.052 nan 8.210 nan 0.000 0.417 10 S N 0.657 116.413 115.700 0.093 0.000 2.400 10 S HA -0.173 4.297 4.470 0.000 0.000 0.232 10 S C 2.154 176.846 174.600 0.154 0.000 1.025 10 S CA 1.472 59.783 58.200 0.185 0.000 0.993 10 S CB -0.154 63.142 63.200 0.160 0.000 0.808 10 S HN 0.325 nan 8.310 nan 0.000 0.478 11 R N -0.032 120.503 120.500 0.060 0.000 2.073 11 R HA 0.010 4.350 4.340 0.000 0.000 0.229 11 R C 2.281 178.561 176.300 -0.034 0.000 1.120 11 R CA 1.319 57.422 56.100 0.003 0.000 0.967 11 R CB -0.493 29.811 30.300 0.006 0.000 0.862 11 R HN 0.343 nan 8.270 nan 0.000 0.436 12 L N 0.134 121.346 121.223 -0.018 0.000 2.093 12 L HA -0.134 4.206 4.340 0.000 0.000 0.208 12 L C 1.964 178.704 176.870 -0.217 0.000 1.085 12 L CA 1.531 56.343 54.840 -0.047 0.000 0.755 12 L CB -0.477 41.597 42.059 0.024 0.000 0.904 12 L HN 0.248 nan 8.230 nan 0.000 0.435 13 W N 0.633 121.565 121.300 -0.614 0.000 2.378 13 W HA -0.145 4.515 4.660 0.000 0.000 0.313 13 W C 2.583 178.841 176.519 -0.435 0.000 1.197 13 W CA 1.648 58.388 57.345 -1.009 0.000 1.304 13 W CB -0.348 28.513 29.460 -0.997 0.000 1.148 13 W HN -0.017 nan 8.180 nan 0.000 0.494 14 R N 0.238 120.401 120.500 -0.562 0.000 2.083 14 R HA -0.166 4.174 4.340 0.000 0.000 0.237 14 R C 2.358 178.408 176.300 -0.417 0.000 1.137 14 R CA 1.892 57.591 56.100 -0.667 0.000 0.951 14 R CB -1.254 28.816 30.300 -0.383 0.000 0.851 14 R HN 0.312 nan 8.270 nan 0.000 0.434 15 A N 0.553 123.236 122.820 -0.230 0.000 1.972 15 A HA -0.191 4.129 4.320 0.000 0.000 0.219 15 A C 1.920 179.474 177.584 -0.051 0.000 1.169 15 A CA 1.050 53.018 52.037 -0.115 0.000 0.635 15 A CB -0.588 18.398 19.000 -0.022 0.000 0.810 15 A HN 0.327 nan 8.150 nan 0.000 0.446 16 F N 0.674 120.470 119.950 -0.256 0.000 2.171 16 F HA -0.115 4.413 4.527 0.000 0.000 0.300 16 F C 2.295 177.946 175.800 -0.248 0.000 1.090 16 F CA 1.660 59.526 58.000 -0.223 0.000 1.293 16 F CB -0.341 38.412 39.000 -0.411 0.000 1.013 16 F HN 0.281 nan 8.300 nan 0.000 0.486 17 R N -0.448 119.821 120.500 -0.385 0.000 2.081 17 R HA -0.136 4.204 4.340 0.000 0.000 0.235 17 R C 1.988 178.090 176.300 -0.331 0.000 1.131 17 R CA 2.123 57.971 56.100 -0.421 0.000 0.960 17 R CB -0.751 29.255 30.300 -0.490 0.000 0.856 17 R HN 0.218 nan 8.270 nan 0.000 0.436 18 T N 0.366 114.747 114.554 -0.288 0.000 2.759 18 T HA -0.098 4.252 4.350 0.000 0.000 0.269 18 T C 1.760 176.315 174.700 -0.242 0.000 1.042 18 T CA 1.464 63.426 62.100 -0.230 0.000 1.140 18 T CB -0.099 68.653 68.868 -0.192 0.000 0.864 18 T HN 0.075 nan 8.240 nan 0.000 0.455 19 V N 1.274 121.029 119.914 -0.265 0.000 2.453 19 V HA -0.101 4.019 4.120 0.000 0.000 0.247 19 V C 2.541 178.483 176.094 -0.254 0.000 1.048 19 V CA 1.191 63.317 62.300 -0.290 0.000 1.049 19 V CB -0.404 31.333 31.823 -0.144 0.000 0.672 19 V HN 0.355 nan 8.190 nan 0.000 0.457 20 K N 0.525 120.733 120.400 -0.320 0.000 2.001 20 K HA -0.155 4.165 4.320 0.000 0.000 0.208 20 K C 2.096 178.582 176.600 -0.190 0.000 1.048 20 K CA 1.562 57.668 56.287 -0.303 0.000 0.932 20 K CB -0.406 31.830 32.500 -0.441 0.000 0.715 20 K HN 0.569 nan 8.250 nan 0.000 0.437 21 E N 0.793 120.894 120.200 -0.166 0.000 2.085 21 E HA -0.177 4.173 4.350 0.000 0.000 0.194 21 E C 2.070 178.648 176.600 -0.036 0.000 0.994 21 E CA 1.130 57.499 56.400 -0.052 0.000 0.801 21 E CB -0.157 29.552 29.700 0.015 0.000 0.743 21 E HN 0.230 nan 8.360 nan 0.000 0.453 22 M N 0.660 120.140 119.600 -0.201 0.000 2.067 22 M HA -0.172 4.308 4.480 0.000 0.000 0.260 22 M C 2.278 178.368 176.300 -0.349 0.000 1.069 22 M CA 1.393 56.350 55.300 -0.571 0.000 1.117 22 M CB 0.028 32.079 32.600 -0.915 0.000 1.334 22 M HN -0.004 nan 8.290 nan 0.000 0.407 23 V N 0.915 120.684 119.914 -0.242 0.000 2.332 23 V HA -0.328 3.793 4.120 0.000 0.000 0.248 23 V C 2.356 178.504 176.094 0.091 0.000 1.055 23 V CA 2.272 64.512 62.300 -0.100 0.000 1.038 23 V CB -0.917 30.833 31.823 -0.122 0.000 0.651 23 V HN 0.546 nan 8.190 nan 0.000 0.450 24 K N -0.007 120.411 120.400 0.031 0.000 2.026 24 K HA -0.234 4.086 4.320 0.000 0.000 0.208 24 K C 1.781 178.427 176.600 0.077 0.000 1.048 24 K CA 1.999 58.321 56.287 0.059 0.000 0.929 24 K CB -0.238 32.262 32.500 -0.001 0.000 0.713 24 K HN 0.460 nan 8.250 nan 0.000 0.439 25 D N 0.279 120.725 120.400 0.078 0.000 2.219 25 D HA -0.115 4.525 4.640 0.000 0.000 0.205 25 D C 1.760 178.114 176.300 0.090 0.000 0.970 25 D CA 0.848 54.919 54.000 0.120 0.000 0.851 25 D CB -0.036 40.916 40.800 0.254 0.000 0.943 25 D HN 0.271 nan 8.370 nan 0.000 0.488 26 R N -0.318 120.226 120.500 0.073 0.000 2.235 26 R HA 0.110 4.450 4.340 0.000 0.000 0.213 26 R C 1.125 177.397 176.300 -0.047 0.000 1.059 26 R CA 0.872 57.003 56.100 0.052 0.000 0.997 26 R CB 0.258 30.656 30.300 0.162 0.000 0.884 26 R HN 0.197 nan 8.270 nan 0.000 0.462 27 G N -0.258 108.533 108.800 -0.015 0.000 2.157 27 G HA2 -0.193 3.767 3.960 0.000 0.000 0.118 27 G HA3 -0.193 3.767 3.960 0.000 0.000 0.118 27 G C -0.630 174.132 174.900 -0.230 0.000 1.032 27 G CA -0.744 44.285 45.100 -0.117 0.000 0.697 27 G HN 0.175 nan 8.290 nan 0.000 0.495 28 Y N -0.699 119.640 120.300 0.065 0.000 2.420 28 Y HA 0.651 5.201 4.550 0.000 0.000 0.334 28 Y C 0.476 176.459 175.900 0.137 0.000 1.094 28 Y CA -1.518 56.648 58.100 0.109 0.000 1.126 28 Y CB 1.152 39.661 38.460 0.082 0.000 1.217 28 Y HN 0.148 nan 8.280 nan 0.000 0.462 29 F N 4.732 124.798 119.950 0.193 0.000 2.533 29 F HA 0.403 4.930 4.527 0.000 0.000 0.378 29 F C -0.622 175.244 175.800 0.109 0.000 1.070 29 F CA -0.021 58.053 58.000 0.124 0.000 1.172 29 F CB -0.289 38.776 39.000 0.107 0.000 1.085 29 F HN 0.249 nan 8.300 nan 0.000 0.552 30 I N 5.003 125.282 120.570 -0.485 0.000 2.680 30 I HA 0.118 4.288 4.170 0.000 0.000 0.291 30 I C -0.512 175.315 176.117 -0.484 0.000 1.244 30 I CA -0.955 60.116 61.300 -0.381 0.000 1.042 30 I CB 2.486 40.383 38.000 -0.172 0.000 1.277 30 I HN 0.535 nan 8.210 nan 0.000 0.423 31 T N 1.204 115.528 114.554 -0.384 0.000 2.870 31 T HA 0.066 4.416 4.350 0.000 0.000 0.300 31 T C 0.715 175.314 174.700 -0.169 0.000 0.989 31 T CA -0.235 61.706 62.100 -0.265 0.000 1.139 31 T CB 1.645 70.430 68.868 -0.138 0.000 0.920 31 T HN 0.666 nan 8.240 nan 0.000 0.537 32 Q N 1.926 121.647 119.800 -0.130 0.000 2.181 32 Q HA -0.158 4.182 4.340 0.000 0.000 0.205 32 Q C 1.939 177.904 176.000 -0.058 0.000 0.980 32 Q CA 2.048 57.800 55.803 -0.084 0.000 0.862 32 Q CB -0.303 28.400 28.738 -0.058 0.000 0.905 32 Q HN 0.941 nan 8.270 nan 0.000 0.429 33 E N -0.154 120.018 120.200 -0.048 0.000 2.051 33 E HA -0.243 4.107 4.350 0.000 0.000 0.192 33 E C 1.919 178.515 176.600 -0.008 0.000 0.991 33 E CA 1.295 57.687 56.400 -0.014 0.000 0.799 33 E CB -0.188 29.509 29.700 -0.004 0.000 0.748 33 E HN 0.508 nan 8.360 nan 0.000 0.449 34 E N 0.828 121.003 120.200 -0.042 0.000 2.110 34 E HA -0.179 4.171 4.350 0.000 0.000 0.193 34 E C 2.044 178.601 176.600 -0.072 0.000 0.988 34 E CA 1.086 57.458 56.400 -0.046 0.000 0.804 34 E CB 0.101 29.733 29.700 -0.114 0.000 0.745 34 E HN 0.026 nan 8.360 nan 0.000 0.458 35 V N 0.995 120.845 119.914 -0.108 0.000 2.295 35 V HA -0.224 3.896 4.120 0.000 0.000 0.246 35 V C 1.408 177.463 176.094 -0.065 0.000 1.049 35 V CA 2.124 64.347 62.300 -0.129 0.000 1.024 35 V CB -0.416 31.340 31.823 -0.111 0.000 0.648 35 V HN 0.276 nan 8.190 nan 0.000 0.447 36 E N 0.378 120.574 120.200 -0.007 0.000 2.296 36 E HA 0.105 4.455 4.350 0.000 0.000 0.196 36 E C 0.147 176.834 176.600 0.145 0.000 1.143 36 E CA -0.393 56.039 56.400 0.053 0.000 1.145 36 E CB 0.011 29.736 29.700 0.042 0.000 1.215 36 E HN 0.331 nan 8.360 nan 0.000 0.447 37 L N 3.135 124.471 121.223 0.189 0.000 2.597 37 L HA 0.069 4.409 4.340 0.000 0.000 0.271 37 L C -2.150 174.989 176.870 0.447 0.000 1.157 37 L CA -1.503 53.513 54.840 0.294 0.000 0.928 37 L CB 0.005 42.286 42.059 0.370 0.000 1.216 37 L HN -0.060 nan 8.230 nan 0.000 0.481 38 P HA -0.107 nan 4.420 nan 0.000 0.267 38 P C 0.809 178.006 177.300 -0.171 0.000 1.200 38 P CA -0.311 62.875 63.100 0.143 0.000 0.772 38 P CB 0.806 32.536 31.700 0.050 0.000 0.855 39 L N 2.931 123.661 121.223 -0.822 0.000 2.021 39 L HA -0.240 4.100 4.340 0.000 0.000 0.215 39 L C 2.355 178.913 176.870 -0.518 0.000 1.074 39 L CA 2.240 56.230 54.840 -1.417 0.000 0.760 39 L CB -1.465 39.710 42.059 -1.473 0.000 0.889 39 L HN 0.345 nan 8.230 nan 0.000 0.433 40 E N -0.245 119.773 120.200 -0.302 0.000 2.085 40 E HA -0.231 4.119 4.350 0.000 0.000 0.194 40 E C 1.943 178.497 176.600 -0.077 0.000 0.994 40 E CA 1.631 57.941 56.400 -0.150 0.000 0.801 40 E CB -0.322 29.313 29.700 -0.108 0.000 0.743 40 E HN 0.574 nan 8.360 nan 0.000 0.453 41 D N -0.966 119.412 120.400 -0.037 0.000 2.178 41 D HA -0.140 4.500 4.640 0.000 0.000 0.202 41 D C 1.641 177.985 176.300 0.073 0.000 0.974 41 D CA 0.555 54.566 54.000 0.018 0.000 0.841 41 D CB -0.230 40.608 40.800 0.063 0.000 0.953 41 D HN 0.220 nan 8.370 nan 0.000 0.478 42 F N 2.099 122.023 119.950 -0.042 0.000 2.084 42 F HA -0.108 4.419 4.527 0.000 0.000 0.296 42 F C 2.082 177.901 175.800 0.031 0.000 1.111 42 F CA 1.292 59.332 58.000 0.067 0.000 1.224 42 F CB 0.010 38.941 39.000 -0.116 0.000 0.991 42 F HN -0.235 nan 8.300 nan 0.000 0.471 43 K N 0.134 120.538 120.400 0.006 0.000 2.218 43 K HA -0.172 4.148 4.320 0.000 0.000 0.205 43 K C 2.033 178.547 176.600 -0.143 0.000 1.046 43 K CA 1.046 57.289 56.287 -0.074 0.000 0.933 43 K CB -0.395 32.082 32.500 -0.038 0.000 0.728 43 K HN 0.418 nan 8.250 nan 0.000 0.454 44 A N 1.452 124.190 122.820 -0.135 0.000 1.896 44 A HA -0.062 4.258 4.320 0.000 0.000 0.213 44 A C 1.920 179.371 177.584 -0.222 0.000 1.306 44 A CA 0.664 52.614 52.037 -0.144 0.000 0.626 44 A CB -0.312 18.625 19.000 -0.106 0.000 0.994 44 A HN 0.112 nan 8.150 nan 0.000 0.475 45 K N -1.873 118.366 120.400 -0.268 0.000 2.442 45 K HA -0.150 4.170 4.320 0.000 0.000 0.199 45 K C 0.257 176.349 176.600 -0.847 0.000 1.044 45 K CA 1.477 57.462 56.287 -0.503 0.000 0.941 45 K CB -0.161 32.028 32.500 -0.518 0.000 0.759 45 K HN 0.664 nan 8.250 nan 0.000 0.472 46 Y N -1.891 118.114 120.300 -0.492 0.000 2.610 46 Y HA 0.223 4.773 4.550 0.000 0.000 0.254 46 Y C -0.002 175.614 175.900 -0.474 0.000 1.110 46 Y CA -0.939 56.806 58.100 -0.591 0.000 1.238 46 Y CB 0.665 38.481 38.460 -1.072 0.000 1.322 46 Y HN -0.061 nan 8.280 nan 0.000 0.547 47 C N 1.888 121.037 119.300 -0.251 0.000 2.493 47 C HA 0.451 4.911 4.460 0.000 0.000 0.326 47 C C 0.000 174.920 174.990 -0.117 0.000 1.200 47 C CA -1.089 57.831 59.018 -0.163 0.000 1.739 47 C CB 0.906 28.565 27.740 -0.135 0.000 2.300 47 C HN 0.447 nan 8.230 nan 0.000 0.500 48 D N 0.333 120.685 120.400 -0.080 0.000 2.387 48 D HA 0.130 4.770 4.640 0.000 0.000 0.251 48 D C 0.086 176.355 176.300 -0.051 0.000 1.141 48 D CA -0.216 53.748 54.000 -0.061 0.000 0.987 48 D CB 0.864 41.638 40.800 -0.043 0.000 1.116 48 D HN 0.575 nan 8.370 nan 0.000 0.491 49 S N 0.137 115.811 115.700 -0.043 0.000 3.829 49 S HA 0.295 4.765 4.470 0.000 0.000 0.250 49 S C 0.553 175.137 174.600 -0.027 0.000 1.263 49 S CA -0.532 57.647 58.200 -0.036 0.000 0.955 49 S CB -0.284 62.897 63.200 -0.032 0.000 1.611 49 S HN 0.594 nan 8.310 nan 0.000 0.483 50 M N 1.256 120.841 119.600 -0.025 0.000 2.267 50 M HA 0.250 4.730 4.480 0.000 0.000 0.446 50 M C 0.930 177.221 176.300 -0.015 0.000 1.044 50 M CA 1.216 56.505 55.300 -0.018 0.000 1.122 50 M CB -0.323 32.268 32.600 -0.014 0.000 2.372 50 M HN 0.918 nan 8.290 nan 0.000 0.849 51 G N 1.208 109.996 108.800 -0.020 0.000 2.259 51 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 51 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 51 G C 0.118 175.014 174.900 -0.008 0.000 1.001 51 G CA 0.063 45.154 45.100 -0.014 0.000 0.627 51 G HN 0.444 nan 8.290 nan 0.000 0.501 52 R N 2.088 122.583 120.500 -0.009 0.000 2.390 52 R HA 0.436 4.776 4.340 0.000 0.000 0.291 52 R C -2.367 173.925 176.300 -0.014 0.000 1.070 52 R CA -1.216 54.883 56.100 -0.002 0.000 1.014 52 R CB 1.087 31.387 30.300 0.000 0.000 1.007 52 R HN 0.239 nan 8.270 nan 0.000 0.466 53 P HA 0.069 nan 4.420 nan 0.000 0.282 53 P C -1.094 176.186 177.300 -0.032 0.000 1.249 53 P CA -0.492 62.590 63.100 -0.030 0.000 0.806 53 P CB 1.171 32.888 31.700 0.029 0.000 0.984 54 Q N 2.867 122.631 119.800 -0.060 0.000 2.509 54 Q HA 0.236 4.577 4.340 0.000 0.000 0.236 54 Q C 1.193 177.171 176.000 -0.036 0.000 1.073 54 Q CA -0.304 55.479 55.803 -0.033 0.000 0.867 54 Q CB 0.932 29.650 28.738 -0.033 0.000 1.181 54 Q HN 0.458 nan 8.270 nan 0.000 0.526 55 R N 0.771 121.262 120.500 -0.015 0.000 2.127 55 R HA -0.116 4.224 4.340 0.000 0.000 0.238 55 R C 1.541 177.873 176.300 0.053 0.000 1.134 55 R CA 0.815 56.910 56.100 -0.009 0.000 0.975 55 R CB 0.210 30.555 30.300 0.075 0.000 0.865 55 R HN 0.272 nan 8.270 nan 0.000 0.447 56 K N 0.885 121.327 120.400 0.070 0.000 2.127 56 K HA -0.183 4.137 4.320 0.000 0.000 0.208 56 K C 2.023 178.697 176.600 0.123 0.000 1.047 56 K CA 1.743 58.095 56.287 0.107 0.000 0.927 56 K CB -0.144 32.407 32.500 0.086 0.000 0.716 56 K HN 0.424 nan 8.250 nan 0.000 0.450 57 M N -2.165 117.485 119.600 0.083 0.000 2.502 57 M HA 0.160 4.640 4.480 0.000 0.000 0.243 57 M C 1.746 178.138 176.300 0.153 0.000 1.130 57 M CA 0.734 56.097 55.300 0.106 0.000 1.055 57 M CB -0.198 32.430 32.600 0.046 0.000 1.457 57 M HN -0.104 nan 8.290 nan 0.000 0.488 58 M N 1.026 120.654 119.600 0.045 0.000 2.254 58 M HA 0.028 4.508 4.480 0.000 0.000 0.265 58 M C 0.641 177.056 176.300 0.193 0.000 1.066 58 M CA 0.459 55.667 55.300 -0.153 0.000 1.123 58 M CB -0.159 31.919 32.600 -0.871 0.000 1.388 58 M HN 0.213 nan 8.290 nan 0.000 0.425 59 S N 1.111 116.972 115.700 0.269 0.000 2.554 59 S HA 0.145 4.615 4.470 0.000 0.000 0.290 59 S C -0.305 174.346 174.600 0.086 0.000 1.309 59 S CA 0.162 58.487 58.200 0.208 0.000 1.047 59 S CB -0.016 63.252 63.200 0.114 0.000 0.828 59 S HN 0.321 nan 8.310 nan 0.000 0.509 60 F N -0.735 118.916 119.950 -0.499 0.000 2.789 60 F HA 0.650 5.177 4.527 0.000 0.000 0.319 60 F C -0.855 174.479 175.800 -0.777 0.000 1.168 60 F CA -1.358 56.357 58.000 -0.476 0.000 0.934 60 F CB 1.380 40.319 39.000 -0.103 0.000 1.375 60 F HN 0.436 nan 8.300 nan 0.000 0.480 61 Q N 1.399 121.132 119.800 -0.113 0.000 2.306 61 Q HA 0.812 5.153 4.340 0.000 0.000 0.265 61 Q C -1.756 174.315 176.000 0.118 0.000 1.022 61 Q CA -1.161 54.618 55.803 -0.039 0.000 0.853 61 Q CB 2.237 31.219 28.738 0.407 0.000 1.327 61 Q HN 1.105 nan 8.270 nan 0.000 0.449 62 A N 3.603 126.400 122.820 -0.038 0.000 2.356 62 A HA 0.608 4.928 4.320 0.000 0.000 0.310 62 A C -1.299 176.406 177.584 0.202 0.000 1.075 62 A CA -0.806 51.263 52.037 0.053 0.000 0.746 62 A CB 1.316 20.162 19.000 -0.256 0.000 1.221 62 A HN 0.809 nan 8.150 nan 0.000 0.443 63 N N 1.957 120.893 118.700 0.392 0.000 2.362 63 N HA 0.498 5.238 4.740 0.000 0.000 0.298 63 N C -2.994 172.799 175.510 0.472 0.000 1.048 63 N CA -1.391 51.919 53.050 0.433 0.000 0.858 63 N CB 1.967 40.624 38.487 0.284 0.000 1.218 63 N HN 0.282 nan 8.380 nan 0.000 0.488 64 P HA -0.011 nan 4.420 nan 0.000 0.266 64 P C 0.117 177.465 177.300 0.080 0.000 1.195 64 P CA 0.115 63.205 63.100 -0.017 0.000 0.768 64 P CB 0.349 32.025 31.700 -0.041 0.000 0.838 65 T N -1.056 113.539 114.554 0.068 0.000 2.882 65 T HA 0.164 4.514 4.350 0.000 0.000 0.287 65 T C 1.135 175.874 174.700 0.066 0.000 1.014 65 T CA -0.434 61.743 62.100 0.129 0.000 1.049 65 T CB 0.595 69.572 68.868 0.181 0.000 1.001 65 T HN 0.364 nan 8.240 nan 0.000 0.525 66 E N 0.419 120.650 120.200 0.051 0.000 2.058 66 E HA -0.215 4.135 4.350 0.000 0.000 0.194 66 E C 2.001 178.623 176.600 0.037 0.000 0.997 66 E CA 1.505 57.922 56.400 0.029 0.000 0.801 66 E CB -0.085 29.624 29.700 0.014 0.000 0.746 66 E HN 0.892 nan 8.360 nan 0.000 0.450 67 E N 0.501 120.733 120.200 0.054 0.000 2.085 67 E HA -0.173 4.177 4.350 0.000 0.000 0.194 67 E C 2.103 178.736 176.600 0.054 0.000 0.994 67 E CA 1.333 57.763 56.400 0.051 0.000 0.801 67 E CB 0.116 29.855 29.700 0.066 0.000 0.743 67 E HN 0.029 nan 8.360 nan 0.000 0.453 68 S N 0.317 116.058 115.700 0.069 0.000 2.383 68 S HA -0.096 4.374 4.470 0.000 0.000 0.227 68 S C 1.894 176.564 174.600 0.117 0.000 1.026 68 S CA 0.856 59.120 58.200 0.105 0.000 0.981 68 S CB -0.144 63.072 63.200 0.027 0.000 0.818 68 S HN 0.303 nan 8.310 nan 0.000 0.472 69 I N 2.132 122.738 120.570 0.060 0.000 2.493 69 I HA -0.133 4.037 4.170 0.000 0.000 0.254 69 I C 2.532 178.657 176.117 0.013 0.000 1.160 69 I CA 1.057 62.387 61.300 0.050 0.000 1.445 69 I CB -0.525 37.496 38.000 0.035 0.000 1.086 69 I HN 0.354 nan 8.210 nan 0.000 0.433 70 S N 0.664 116.360 115.700 -0.006 0.000 2.419 70 S HA -0.161 4.309 4.470 0.000 0.000 0.233 70 S C 1.910 176.445 174.600 -0.109 0.000 1.016 70 S CA 0.947 59.123 58.200 -0.040 0.000 0.974 70 S CB -0.148 63.034 63.200 -0.029 0.000 0.786 70 S HN 0.462 nan 8.310 nan 0.000 0.492 71 K N -0.421 119.867 120.400 -0.187 0.000 2.262 71 K HA 0.287 4.607 4.320 0.000 0.000 0.200 71 K C -0.611 175.592 176.600 -0.661 0.000 1.058 71 K CA 0.354 56.349 56.287 -0.486 0.000 0.974 71 K CB 0.263 32.319 32.500 -0.741 0.000 0.910 71 K HN 0.407 nan 8.250 nan 0.000 0.484 72 F N 1.314 121.260 119.950 -0.007 0.000 2.363 72 F HA 0.289 4.816 4.527 0.000 0.000 0.366 72 F C -2.116 173.680 175.800 -0.008 0.000 1.083 72 F CA -2.312 55.684 58.000 -0.006 0.000 1.176 72 F CB 1.421 40.412 39.000 -0.014 0.000 1.432 72 F HN -0.099 nan 8.300 nan 0.000 0.482 73 P HA -0.131 nan 4.420 nan 0.000 0.216 73 P C 0.694 178.045 177.300 0.085 0.000 1.153 73 P CA 1.295 64.437 63.100 0.069 0.000 0.848 73 P CB 0.264 31.985 31.700 0.035 0.000 0.787 74 D N -1.143 119.318 120.400 0.102 0.000 2.338 74 D HA -0.012 4.628 4.640 0.000 0.000 0.239 74 D C 0.679 177.039 176.300 0.099 0.000 1.095 74 D CA 0.373 54.428 54.000 0.091 0.000 0.888 74 D CB -0.769 40.082 40.800 0.085 0.000 0.899 74 D HN 0.260 nan 8.370 nan 0.000 0.525 75 M N 1.386 121.051 119.600 0.107 0.000 2.497 75 M HA 0.306 4.786 4.480 0.000 0.000 0.336 75 M C 0.585 176.952 176.300 0.112 0.000 1.378 75 M CA -0.347 55.005 55.300 0.085 0.000 1.375 75 M CB 0.297 32.911 32.600 0.025 0.000 1.337 75 M HN -0.072 nan 8.290 nan 0.000 0.461 76 G N 2.512 111.402 108.800 0.150 0.000 2.553 76 G HA2 0.315 4.275 3.960 0.000 0.000 0.278 76 G HA3 0.315 4.275 3.960 0.000 0.000 0.278 76 G C -0.142 174.937 174.900 0.298 0.000 1.349 76 G CA -0.314 44.898 45.100 0.187 0.000 1.037 76 G HN 0.792 nan 8.290 nan 0.000 0.508 77 S N -1.596 114.300 115.700 0.327 0.000 2.626 77 S HA 0.518 4.988 4.470 0.000 0.000 0.257 77 S C -0.329 174.428 174.600 0.261 0.000 1.288 77 S CA -0.315 58.116 58.200 0.385 0.000 0.980 77 S CB 1.209 64.684 63.200 0.460 0.000 0.975 77 S HN 1.034 nan 8.310 nan 0.000 0.577 78 L N -0.087 121.120 121.223 -0.027 0.000 2.409 78 L HA 0.641 4.981 4.340 0.000 0.000 0.262 78 L C -1.789 174.757 176.870 -0.540 0.000 0.992 78 L CA -0.605 54.038 54.840 -0.328 0.000 0.817 78 L CB 2.067 43.694 42.059 -0.720 0.000 1.350 78 L HN 0.941 nan 8.230 nan 0.000 0.411 79 W N 6.179 127.027 121.300 -0.753 0.000 2.683 79 W HA 0.683 5.343 4.660 0.000 0.000 0.329 79 W C -1.885 174.388 176.519 -0.409 0.000 1.037 79 W CA -0.654 56.246 57.345 -0.743 0.000 1.232 79 W CB 1.931 30.847 29.460 -0.907 0.000 1.390 79 W HN 0.387 nan 8.180 nan 0.000 0.465 80 V N 4.816 124.003 119.914 -1.212 0.000 2.532 80 V HA 0.313 4.433 4.120 0.000 0.000 0.295 80 V C -0.684 174.941 176.094 -0.782 0.000 1.041 80 V CA -0.451 61.297 62.300 -0.920 0.000 0.926 80 V CB 1.815 32.917 31.823 -1.202 0.000 0.992 80 V HN 0.530 nan 8.190 nan 0.000 0.457 81 E N 2.518 122.458 120.200 -0.435 0.000 2.260 81 E HA 0.523 4.873 4.350 0.000 0.000 0.266 81 E C -1.852 174.488 176.600 -0.433 0.000 0.887 81 E CA -0.376 55.902 56.400 -0.204 0.000 0.777 81 E CB 1.321 31.009 29.700 -0.022 0.000 1.205 81 E HN 0.406 nan 8.360 nan 0.000 0.414 82 F N 3.783 123.639 119.950 -0.157 0.000 2.308 82 F HA 0.307 4.834 4.527 0.000 0.000 0.370 82 F C 0.098 175.812 175.800 -0.144 0.000 1.100 82 F CA -0.780 57.111 58.000 -0.181 0.000 1.108 82 F CB 0.994 39.938 39.000 -0.093 0.000 1.293 82 F HN 0.433 nan 8.300 nan 0.000 0.478 83 C N 4.263 123.466 119.300 -0.162 0.000 2.629 83 C HA 0.080 4.540 4.460 0.000 0.000 0.410 83 C C 1.859 176.871 174.990 0.037 0.000 1.339 83 C CA -0.207 58.791 59.018 -0.035 0.000 1.810 83 C CB -0.357 27.335 27.740 -0.081 0.000 2.549 83 C HN 0.876 nan 8.230 nan 0.000 0.589 84 D N 2.207 122.651 120.400 0.074 0.000 2.312 84 D HA -0.014 4.626 4.640 0.000 0.000 0.211 84 D C 0.625 176.962 176.300 0.061 0.000 0.964 84 D CA 0.868 54.907 54.000 0.065 0.000 0.877 84 D CB 0.211 41.049 40.800 0.063 0.000 0.924 84 D HN 0.763 nan 8.370 nan 0.000 0.515 85 E N 0.264 120.508 120.200 0.073 0.000 2.194 85 E HA 0.109 4.459 4.350 0.000 0.000 0.284 85 E C -1.708 174.934 176.600 0.071 0.000 1.035 85 E CA -1.678 54.765 56.400 0.072 0.000 0.836 85 E CB 1.688 31.440 29.700 0.086 0.000 1.070 85 E HN 0.051 nan 8.360 nan 0.000 0.401 86 P HA -0.160 nan 4.420 nan 0.000 0.212 86 P C 0.379 177.722 177.300 0.073 0.000 1.178 86 P CA 1.101 64.241 63.100 0.066 0.000 0.915 86 P CB 0.260 31.991 31.700 0.051 0.000 0.788 87 S N -0.179 115.552 115.700 0.052 0.000 2.420 87 S HA 0.294 4.764 4.470 0.000 0.000 0.313 87 S C -0.307 174.318 174.600 0.041 0.000 1.079 87 S CA -0.768 57.451 58.200 0.030 0.000 1.104 87 S CB -0.432 62.778 63.200 0.017 0.000 0.969 87 S HN -0.263 nan 8.310 nan 0.000 0.471 88 V N 5.016 124.960 119.914 0.051 0.000 2.715 88 V HA 0.546 4.666 4.120 0.000 0.000 0.299 88 V C 1.258 177.376 176.094 0.039 0.000 1.054 88 V CA 0.007 62.367 62.300 0.099 0.000 1.077 88 V CB 1.015 32.981 31.823 0.238 0.000 0.972 88 V HN 0.907 nan 8.190 nan 0.000 0.484 89 G N 1.545 110.369 108.800 0.040 0.000 2.644 89 G HA2 0.456 4.416 3.960 0.000 0.000 0.307 89 G HA3 0.456 4.416 3.960 0.000 0.000 0.307 89 G C 0.698 175.599 174.900 0.002 0.000 1.250 89 G CA 0.005 45.113 45.100 0.014 0.000 0.996 89 G HN 0.575 nan 8.290 nan 0.000 0.489 90 V N 0.119 120.030 119.914 -0.006 0.000 2.324 90 V HA -0.148 3.972 4.120 0.000 0.000 0.250 90 V C 2.625 178.717 176.094 -0.004 0.000 1.060 90 V CA 2.634 64.927 62.300 -0.012 0.000 1.042 90 V CB -0.490 31.327 31.823 -0.010 0.000 0.650 90 V HN 0.761 nan 8.190 nan 0.000 0.450 91 K N -0.825 119.580 120.400 0.008 0.000 2.148 91 K HA -0.119 4.201 4.320 0.000 0.000 0.204 91 K C 2.051 178.668 176.600 0.028 0.000 1.050 91 K CA 1.869 58.165 56.287 0.016 0.000 0.942 91 K CB -0.264 32.247 32.500 0.019 0.000 0.724 91 K HN 0.628 nan 8.250 nan 0.000 0.446 92 T N 0.947 115.522 114.554 0.035 0.000 2.812 92 T HA -0.140 4.210 4.350 0.000 0.000 0.264 92 T C 1.706 176.431 174.700 0.041 0.000 1.042 92 T CA 1.122 63.259 62.100 0.061 0.000 1.140 92 T CB -0.112 68.811 68.868 0.091 0.000 0.870 92 T HN 0.125 nan 8.240 nan 0.000 0.445 93 M N 1.342 120.924 119.600 -0.030 0.000 2.132 93 M HA 0.079 4.559 4.480 0.000 0.000 0.263 93 M C 1.985 178.281 176.300 -0.007 0.000 1.065 93 M CA 1.535 56.762 55.300 -0.122 0.000 1.122 93 M CB -0.337 32.157 32.600 -0.178 0.000 1.365 93 M HN -0.030 nan 8.290 nan 0.000 0.411 94 K N -0.842 119.556 120.400 -0.003 0.000 2.059 94 K HA -0.178 4.142 4.320 0.000 0.000 0.212 94 K C 1.730 178.346 176.600 0.027 0.000 1.050 94 K CA 2.154 58.441 56.287 0.002 0.000 0.927 94 K CB -0.626 31.874 32.500 0.000 0.000 0.714 94 K HN 0.449 nan 8.250 nan 0.000 0.447 95 T N 0.841 115.431 114.554 0.060 0.000 2.803 95 T HA -0.177 4.173 4.350 0.000 0.000 0.269 95 T C 1.437 176.226 174.700 0.149 0.000 1.052 95 T CA 1.299 63.452 62.100 0.087 0.000 1.136 95 T CB -0.284 68.643 68.868 0.097 0.000 0.864 95 T HN 0.202 nan 8.240 nan 0.000 0.467 96 F N 2.110 122.062 119.950 0.002 0.000 2.118 96 F HA 0.031 4.558 4.527 0.000 0.000 0.293 96 F C 2.186 178.005 175.800 0.033 0.000 1.102 96 F CA 0.302 58.327 58.000 0.042 0.000 1.247 96 F CB -0.731 38.222 39.000 -0.079 0.000 1.017 96 F HN -0.088 nan 8.300 nan 0.000 0.475 97 V N 1.203 121.007 119.914 -0.183 0.000 2.660 97 V HA -0.305 3.815 4.120 0.000 0.000 0.257 97 V C 2.328 178.302 176.094 -0.200 0.000 1.088 97 V CA 1.964 64.106 62.300 -0.263 0.000 1.106 97 V CB -0.872 30.880 31.823 -0.119 0.000 0.686 97 V HN 0.421 nan 8.190 nan 0.000 0.481 98 I N -0.964 119.538 120.570 -0.113 0.000 2.628 98 I HA -0.080 4.090 4.170 0.000 0.000 0.255 98 I C 2.505 178.571 176.117 -0.086 0.000 1.119 98 I CA 1.010 62.262 61.300 -0.080 0.000 1.448 98 I CB -0.478 37.504 38.000 -0.029 0.000 1.133 98 I HN 0.314 nan 8.210 nan 0.000 0.438 99 H N 1.961 120.935 119.070 -0.159 0.000 2.319 99 H HA -0.197 4.359 4.556 0.000 0.000 0.297 99 H C 2.051 177.248 175.328 -0.218 0.000 1.097 99 H CA 2.181 58.118 56.048 -0.184 0.000 1.285 99 H CB -0.245 29.426 29.762 -0.151 0.000 1.368 99 H HN 0.219 nan 8.280 nan 0.000 0.495 100 I N 0.084 120.441 120.570 -0.355 0.000 2.090 100 I HA -0.304 3.866 4.170 0.000 0.000 0.236 100 I C 2.738 178.726 176.117 -0.216 0.000 1.064 100 I CA 1.779 62.930 61.300 -0.248 0.000 1.324 100 I CB -0.640 37.197 38.000 -0.273 0.000 1.044 100 I HN 0.375 nan 8.210 nan 0.000 0.399 101 Q N 0.910 120.594 119.800 -0.193 0.000 2.133 101 Q HA -0.288 4.052 4.340 0.000 0.000 0.208 101 Q C 2.064 177.961 176.000 -0.173 0.000 0.991 101 Q CA 2.058 57.772 55.803 -0.148 0.000 0.867 101 Q CB 0.002 28.667 28.738 -0.121 0.000 0.911 101 Q HN 0.528 nan 8.270 nan 0.000 0.417 102 E N -0.072 120.006 120.200 -0.204 0.000 2.007 102 E HA -0.156 4.194 4.350 0.000 0.000 0.194 102 E C 1.479 177.903 176.600 -0.294 0.000 0.999 102 E CA 1.029 57.305 56.400 -0.207 0.000 0.811 102 E CB 0.069 29.666 29.700 -0.172 0.000 0.762 102 E HN 0.164 nan 8.360 nan 0.000 0.450 103 K N 1.031 121.143 120.400 -0.480 0.000 2.643 103 K HA -0.049 4.271 4.320 0.000 0.000 0.193 103 K C -0.005 176.177 176.600 -0.698 0.000 1.027 103 K CA 0.123 55.992 56.287 -0.697 0.000 1.033 103 K CB -1.022 30.758 32.500 -1.201 0.000 0.827 103 K HN 0.297 nan 8.250 nan 0.000 0.500 104 N N 0.355 118.813 118.700 -0.402 0.000 2.721 104 N HA -0.208 4.532 4.740 0.000 0.000 0.249 104 N C -1.188 174.218 175.510 -0.174 0.000 1.072 104 N CA -0.113 52.795 53.050 -0.237 0.000 0.710 104 N CB -1.014 37.365 38.487 -0.180 0.000 0.993 104 N HN 0.179 nan 8.380 nan 0.000 0.547 105 F N 0.804 120.687 119.950 -0.112 0.000 2.467 105 F HA 0.031 4.558 4.527 0.000 0.000 0.362 105 F C 1.875 177.658 175.800 -0.028 0.000 1.090 105 F CA -0.297 57.670 58.000 -0.055 0.000 1.202 105 F CB 1.091 40.046 39.000 -0.075 0.000 1.113 105 F HN 0.209 nan 8.300 nan 0.000 0.541 106 Q N 1.775 121.717 119.800 0.236 0.000 2.123 106 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 106 Q C -0.252 175.817 176.000 0.116 0.000 0.966 106 Q CA 1.091 56.979 55.803 0.141 0.000 0.845 106 Q CB 0.333 29.157 28.738 0.142 0.000 0.907 106 Q HN 0.655 nan 8.270 nan 0.000 0.439 107 T N -0.304 114.322 114.554 0.120 0.000 2.886 107 T HA 0.627 4.977 4.350 0.000 0.000 0.292 107 T C -0.732 173.992 174.700 0.041 0.000 1.012 107 T CA -0.440 61.702 62.100 0.069 0.000 0.982 107 T CB 1.750 70.651 68.868 0.055 0.000 1.018 107 T HN 0.248 nan 8.240 nan 0.000 0.451 108 G N 2.129 110.976 108.800 0.079 0.000 2.644 108 G HA2 0.662 4.622 3.960 0.000 0.000 0.300 108 G HA3 0.662 4.622 3.960 0.000 0.000 0.300 108 G C -0.766 174.326 174.900 0.320 0.000 1.395 108 G CA -0.591 44.620 45.100 0.184 0.000 0.964 108 G HN 0.766 nan 8.290 nan 0.000 0.511 109 I N 2.415 123.136 120.570 0.251 0.000 2.312 109 I HA 0.279 4.449 4.170 0.000 0.000 0.290 109 I C -0.919 175.296 176.117 0.163 0.000 1.008 109 I CA -0.681 60.716 61.300 0.162 0.000 1.226 109 I CB 1.592 39.510 38.000 -0.137 0.000 1.371 109 I HN 0.367 nan 8.210 nan 0.000 0.468 110 F N 8.070 128.027 119.950 0.012 0.000 2.361 110 F HA 0.428 4.955 4.527 0.000 0.000 0.364 110 F C -0.354 175.336 175.800 -0.183 0.000 1.120 110 F CA -0.679 57.139 58.000 -0.302 0.000 1.102 110 F CB 0.939 39.767 39.000 -0.286 0.000 1.183 110 F HN 0.033 nan 8.300 nan 0.000 0.476 111 V N 8.536 127.981 119.914 -0.781 0.000 2.348 111 V HA 0.196 4.316 4.120 0.000 0.000 0.270 111 V C -0.325 175.282 176.094 -0.812 0.000 1.037 111 V CA -0.539 61.300 62.300 -0.768 0.000 0.872 111 V CB -0.226 30.928 31.823 -1.115 0.000 1.002 111 V HN 0.668 nan 8.190 nan 0.000 0.464 112 Y N 2.857 122.814 120.300 -0.573 0.000 2.618 112 Y HA 0.654 5.204 4.550 0.000 0.000 0.326 112 Y C 0.928 176.718 175.900 -0.184 0.000 1.168 112 Y CA -1.071 56.767 58.100 -0.437 0.000 1.269 112 Y CB 0.810 39.099 38.460 -0.285 0.000 1.388 112 Y HN 0.464 nan 8.280 nan 0.000 0.528 113 Q N 0.213 120.116 119.800 0.171 0.000 2.178 113 Q HA 0.045 4.385 4.340 0.000 0.000 0.197 113 Q C 1.368 177.482 176.000 0.191 0.000 0.998 113 Q CA 0.886 56.752 55.803 0.104 0.000 0.845 113 Q CB -0.205 28.582 28.738 0.082 0.000 0.943 113 Q HN 0.844 nan 8.270 nan 0.000 0.514 114 N N 1.039 119.863 118.700 0.207 0.000 2.197 114 N HA -0.073 4.667 4.740 0.000 0.000 0.184 114 N C 0.395 176.050 175.510 0.242 0.000 1.030 114 N CA 1.188 54.342 53.050 0.173 0.000 0.851 114 N CB -0.056 38.486 38.487 0.092 0.000 1.003 114 N HN 0.347 nan 8.380 nan 0.000 0.430 115 N N -0.974 117.804 118.700 0.130 0.000 3.373 115 N HA 0.226 4.966 4.740 0.000 0.000 0.275 115 N C -1.747 173.528 175.510 -0.391 0.000 1.489 115 N CA -0.650 52.297 53.050 -0.171 0.000 0.872 115 N CB 1.005 39.457 38.487 -0.058 0.000 1.555 115 N HN 0.045 nan 8.380 nan 0.000 0.500 116 I N 0.173 120.481 120.570 -0.437 0.000 2.785 116 I HA 0.306 4.476 4.170 0.000 0.000 0.302 116 I C -0.063 175.969 176.117 -0.143 0.000 1.069 116 I CA -0.814 60.321 61.300 -0.276 0.000 1.045 116 I CB 2.285 40.097 38.000 -0.313 0.000 1.236 116 I HN 0.417 nan 8.210 nan 0.000 0.429 117 T N 5.274 119.780 114.554 -0.081 0.000 2.870 117 T HA 0.081 4.431 4.350 0.000 0.000 0.300 117 T C -1.791 172.879 174.700 -0.051 0.000 0.989 117 T CA -0.738 61.331 62.100 -0.052 0.000 1.139 117 T CB 0.925 69.774 68.868 -0.030 0.000 0.920 117 T HN 0.398 nan 8.240 nan 0.000 0.537 118 P HA -0.121 nan 4.420 nan 0.000 0.218 118 P C 1.460 178.743 177.300 -0.029 0.000 1.146 118 P CA 0.951 64.030 63.100 -0.035 0.000 0.820 118 P CB 0.112 31.797 31.700 -0.026 0.000 0.778 119 S N -0.281 115.404 115.700 -0.026 0.000 2.345 119 S HA -0.136 4.334 4.470 0.000 0.000 0.220 119 S C 2.108 176.692 174.600 -0.026 0.000 1.031 119 S CA 1.393 59.580 58.200 -0.022 0.000 0.996 119 S CB -1.179 62.011 63.200 -0.017 0.000 0.882 119 S HN 0.169 nan 8.310 nan 0.000 0.445 120 A N 1.685 124.486 122.820 -0.033 0.000 1.933 120 A HA -0.020 4.300 4.320 0.000 0.000 0.218 120 A C 2.096 179.654 177.584 -0.045 0.000 1.175 120 A CA 1.244 53.256 52.037 -0.042 0.000 0.628 120 A CB -0.562 18.409 19.000 -0.049 0.000 0.814 120 A HN 0.326 nan 8.150 nan 0.000 0.444 121 M N -0.077 119.497 119.600 -0.043 0.000 2.202 121 M HA -0.080 4.400 4.480 0.000 0.000 0.262 121 M C 1.161 177.448 176.300 -0.021 0.000 1.063 121 M CA 1.429 56.709 55.300 -0.033 0.000 1.097 121 M CB -0.900 31.678 32.600 -0.037 0.000 1.382 121 M HN 0.301 nan 8.290 nan 0.000 0.413 122 K N -0.057 120.330 120.400 -0.022 0.000 2.665 122 K HA 0.114 4.434 4.320 0.000 0.000 0.214 122 K C 1.134 177.723 176.600 -0.018 0.000 1.032 122 K CA -0.047 56.230 56.287 -0.016 0.000 1.198 122 K CB -0.009 32.482 32.500 -0.015 0.000 0.941 122 K HN 0.289 nan 8.250 nan 0.000 0.491 123 L N -0.417 120.793 121.223 -0.022 0.000 2.858 123 L HA 0.041 4.381 4.340 0.000 0.000 0.251 123 L C 1.306 178.162 176.870 -0.024 0.000 1.149 123 L CA 0.012 54.837 54.840 -0.026 0.000 0.955 123 L CB 0.723 42.761 42.059 -0.034 0.000 1.289 123 L HN -0.027 nan 8.230 nan 0.000 0.542 124 V N 0.646 120.554 119.914 -0.011 0.000 2.231 124 V HA -0.041 4.079 4.120 0.000 0.000 0.240 124 V C -1.412 174.680 176.094 -0.003 0.000 1.039 124 V CA 0.897 63.199 62.300 0.004 0.000 0.998 124 V CB -1.412 30.427 31.823 0.028 0.000 0.639 124 V HN 0.322 nan 8.190 nan 0.000 0.451 125 P HA 0.106 nan 4.420 nan 0.000 0.263 125 P C -0.110 177.183 177.300 -0.011 0.000 1.601 125 P CA 0.926 64.024 63.100 -0.003 0.000 1.161 125 P CB 0.358 32.058 31.700 -0.000 0.000 1.730 126 S N 1.851 117.540 115.700 -0.018 0.000 2.933 126 S HA 0.168 4.638 4.470 0.000 0.000 0.236 126 S C 0.314 174.896 174.600 -0.030 0.000 0.836 126 S CA -0.470 57.717 58.200 -0.023 0.000 1.298 126 S CB -1.210 61.974 63.200 -0.026 0.000 1.243 126 S HN 0.404 nan 8.310 nan 0.000 0.607 127 I N -1.058 119.493 120.570 -0.031 0.000 2.831 127 I HA 0.465 4.635 4.170 0.000 0.000 0.326 127 I C -2.972 173.130 176.117 -0.025 0.000 1.449 127 I CA -1.846 59.432 61.300 -0.037 0.000 0.809 127 I CB 1.010 38.974 38.000 -0.060 0.000 2.112 127 I HN -0.142 nan 8.210 nan 0.000 0.584 128 P HA 0.164 nan 4.420 nan 0.000 0.268 128 P C -1.610 175.687 177.300 -0.006 0.000 1.208 128 P CA -0.350 62.747 63.100 -0.006 0.000 0.777 128 P CB 0.260 31.959 31.700 -0.003 0.000 0.875 129 P HA 0.079 nan 4.420 nan 0.000 0.245 129 P C 0.418 177.729 177.300 0.018 0.000 1.206 129 P CA 0.191 63.298 63.100 0.013 0.000 0.781 129 P CB 0.071 31.782 31.700 0.019 0.000 0.994 130 A N 1.345 124.173 122.820 0.013 0.000 2.548 130 A HA 0.334 4.654 4.320 0.000 0.000 0.247 130 A C 0.700 178.292 177.584 0.015 0.000 1.067 130 A CA 0.354 52.403 52.037 0.019 0.000 0.757 130 A CB -0.446 18.556 19.000 0.004 0.000 0.996 130 A HN 0.367 nan 8.150 nan 0.000 0.504 131 T N 0.579 115.151 114.554 0.031 0.000 2.888 131 T HA 0.720 5.070 4.350 0.000 0.000 0.284 131 T C -0.264 174.467 174.700 0.051 0.000 1.017 131 T CA -0.559 61.562 62.100 0.035 0.000 1.022 131 T CB 1.074 69.968 68.868 0.043 0.000 1.013 131 T HN 0.403 nan 8.240 nan 0.000 0.465 132 I N 1.665 122.273 120.570 0.063 0.000 2.433 132 I HA 0.420 4.590 4.170 0.000 0.000 0.292 132 I C 0.065 176.275 176.117 0.156 0.000 1.001 132 I CA -0.801 60.572 61.300 0.123 0.000 1.119 132 I CB 1.935 40.001 38.000 0.110 0.000 1.289 132 I HN 0.683 nan 8.210 nan 0.000 0.438 133 E N 3.590 123.922 120.200 0.220 0.000 2.207 133 E HA 0.529 4.879 4.350 0.000 0.000 0.270 133 E C -0.800 175.975 176.600 0.292 0.000 0.927 133 E CA -0.762 55.764 56.400 0.210 0.000 0.799 133 E CB 2.380 32.236 29.700 0.261 0.000 1.172 133 E HN 0.626 nan 8.360 nan 0.000 0.404 134 T N -0.855 113.800 114.554 0.168 0.000 2.863 134 T HA 0.685 5.035 4.350 0.000 0.000 0.285 134 T C -0.832 173.851 174.700 -0.028 0.000 1.009 134 T CA -0.699 61.553 62.100 0.254 0.000 0.989 134 T CB 0.541 69.614 68.868 0.343 0.000 1.004 134 T HN 0.238 nan 8.240 nan 0.000 0.455 135 F N 2.051 121.936 119.950 -0.109 0.000 2.557 135 F HA 0.449 4.976 4.527 0.000 0.000 0.316 135 F C 0.112 175.441 175.800 -0.785 0.000 1.141 135 F CA -1.072 56.739 58.000 -0.317 0.000 0.922 135 F CB 2.142 40.967 39.000 -0.292 0.000 1.194 135 F HN 0.635 nan 8.300 nan 0.000 0.443 136 N N 2.998 121.328 118.700 -0.616 0.000 2.458 136 N HA 0.073 4.813 4.740 0.000 0.000 0.270 136 N C 0.896 176.182 175.510 -0.372 0.000 1.102 136 N CA 0.270 52.813 53.050 -0.844 0.000 0.967 136 N CB 1.020 39.286 38.487 -0.368 0.000 1.078 136 N HN 0.798 nan 8.380 nan 0.000 0.471 137 E N 2.716 122.716 120.200 -0.334 0.000 2.108 137 E HA -0.295 4.055 4.350 0.000 0.000 0.203 137 E C 1.595 178.140 176.600 -0.092 0.000 1.022 137 E CA 2.195 58.506 56.400 -0.148 0.000 0.823 137 E CB -0.139 29.516 29.700 -0.076 0.000 0.744 137 E HN 0.780 nan 8.360 nan 0.000 0.456 138 A N 1.392 124.162 122.820 -0.082 0.000 1.892 138 A HA -0.211 4.109 4.320 0.000 0.000 0.218 138 A C 2.352 179.907 177.584 -0.048 0.000 1.188 138 A CA 1.982 53.989 52.037 -0.051 0.000 0.631 138 A CB -0.754 18.226 19.000 -0.034 0.000 0.822 138 A HN 0.327 nan 8.150 nan 0.000 0.447 139 A N -1.438 121.353 122.820 -0.050 0.000 2.248 139 A HA 0.306 4.626 4.320 0.000 0.000 0.210 139 A C 1.698 179.287 177.584 0.009 0.000 1.174 139 A CA 1.034 53.060 52.037 -0.018 0.000 0.750 139 A CB -0.372 18.622 19.000 -0.010 0.000 0.780 139 A HN 0.485 nan 8.150 nan 0.000 0.478 140 L N -1.618 119.590 121.223 -0.025 0.000 2.817 140 L HA 0.073 4.413 4.340 0.000 0.000 0.248 140 L C 1.620 178.435 176.870 -0.091 0.000 1.133 140 L CA 0.008 54.817 54.840 -0.052 0.000 0.935 140 L CB 0.421 42.427 42.059 -0.088 0.000 1.266 140 L HN 0.121 nan 8.230 nan 0.000 0.535 141 V N 0.074 119.939 119.914 -0.082 0.000 2.828 141 V HA -0.128 3.992 4.120 0.000 0.000 0.260 141 V C 0.823 176.841 176.094 -0.127 0.000 1.101 141 V CA 0.969 63.207 62.300 -0.103 0.000 1.123 141 V CB -0.329 31.451 31.823 -0.071 0.000 0.704 141 V HN 0.118 nan 8.190 nan 0.000 0.493 142 V N 0.242 120.089 119.914 -0.112 0.000 2.709 142 V HA 0.380 4.500 4.120 0.000 0.000 0.308 142 V C -0.409 175.598 176.094 -0.145 0.000 1.062 142 V CA -0.918 61.307 62.300 -0.125 0.000 0.901 142 V CB 2.087 33.860 31.823 -0.084 0.000 1.003 142 V HN 0.307 nan 8.190 nan 0.000 0.425 143 N N 3.941 122.497 118.700 -0.241 0.000 2.439 143 N HA 0.211 4.951 4.740 0.000 0.000 0.243 143 N C 1.167 176.527 175.510 -0.250 0.000 1.088 143 N CA -0.319 52.542 53.050 -0.315 0.000 0.940 143 N CB 1.018 39.062 38.487 -0.738 0.000 1.180 143 N HN 0.784 nan 8.380 nan 0.000 0.505 144 I N 1.397 121.864 120.570 -0.172 0.000 2.335 144 I HA -0.201 3.969 4.170 0.000 0.000 0.251 144 I C 1.713 177.756 176.117 -0.122 0.000 1.129 144 I CA 1.530 62.749 61.300 -0.135 0.000 1.402 144 I CB -0.863 37.056 38.000 -0.136 0.000 1.069 144 I HN 0.410 nan 8.210 nan 0.000 0.424 145 T N -1.949 112.443 114.554 -0.271 0.000 3.025 145 T HA -0.157 4.193 4.350 0.000 0.000 0.270 145 T C 1.301 176.053 174.700 0.087 0.000 1.126 145 T CA 1.206 63.186 62.100 -0.200 0.000 1.105 145 T CB -0.801 67.769 68.868 -0.497 0.000 0.884 145 T HN 0.502 nan 8.240 nan 0.000 0.522 146 H N -0.046 118.971 119.070 -0.087 0.000 2.536 146 H HA 0.342 4.898 4.556 0.000 0.000 0.276 146 H C 0.024 175.354 175.328 0.004 0.000 1.019 146 H CA -0.764 55.259 56.048 -0.042 0.000 1.159 146 H CB -0.643 29.094 29.762 -0.042 0.000 1.373 146 H HN 0.621 nan 8.280 nan 0.000 0.584 147 H N 0.259 119.351 119.070 0.037 0.000 2.489 147 H HA 0.115 4.671 4.556 0.000 0.000 0.322 147 H C 1.090 176.417 175.328 -0.001 0.000 1.091 147 H CA -0.281 55.772 56.048 0.008 0.000 1.291 147 H CB 0.955 30.710 29.762 -0.011 0.000 1.436 147 H HN 0.156 nan 8.280 nan 0.000 0.480 148 E N 2.742 122.663 120.200 -0.465 0.000 2.132 148 E HA -0.288 4.062 4.350 0.000 0.000 0.218 148 E C 1.519 178.063 176.600 -0.093 0.000 1.058 148 E CA 1.824 58.057 56.400 -0.278 0.000 0.882 148 E CB -0.068 29.426 29.700 -0.343 0.000 0.774 148 E HN 0.500 nan 8.360 nan 0.000 0.467 149 L N 0.475 121.705 121.223 0.012 0.000 2.265 149 L HA -0.079 4.261 4.340 0.000 0.000 0.215 149 L C 0.625 177.579 176.870 0.140 0.000 1.117 149 L CA 0.922 55.848 54.840 0.143 0.000 0.782 149 L CB -0.151 42.057 42.059 0.249 0.000 0.914 149 L HN -0.070 nan 8.230 nan 0.000 0.441 150 V N 2.411 122.422 119.914 0.162 0.000 2.368 150 V HA 0.247 4.367 4.120 0.000 0.000 0.266 150 V C -1.682 174.476 176.094 0.105 0.000 1.045 150 V CA -1.363 61.016 62.300 0.131 0.000 0.899 150 V CB 0.527 32.404 31.823 0.089 0.000 1.006 150 V HN 0.123 nan 8.190 nan 0.000 0.470 151 P HA 0.300 nan 4.420 nan 0.000 0.284 151 P C -0.664 176.700 177.300 0.106 0.000 1.292 151 P CA -0.943 62.182 63.100 0.042 0.000 0.800 151 P CB 1.303 32.977 31.700 -0.043 0.000 1.188 152 K N 0.528 120.944 120.400 0.027 0.000 2.383 152 K HA 0.128 4.448 4.320 0.000 0.000 0.286 152 K C -0.456 176.161 176.600 0.028 0.000 1.051 152 K CA 0.048 56.369 56.287 0.057 0.000 0.974 152 K CB -0.270 32.235 32.500 0.008 0.000 0.968 152 K HN 0.486 nan 8.250 nan 0.000 0.475 153 H N 3.093 122.156 119.070 -0.011 0.000 2.481 153 H HA 0.386 4.942 4.556 0.000 0.000 0.333 153 H C -0.580 174.767 175.328 0.032 0.000 1.066 153 H CA -0.422 55.628 56.048 0.004 0.000 1.209 153 H CB 0.897 30.667 29.762 0.013 0.000 1.445 153 H HN 0.372 nan 8.280 nan 0.000 0.488 154 I N 2.684 123.336 120.570 0.137 0.000 2.439 154 I HA 0.267 4.437 4.170 0.000 0.000 0.285 154 I C 0.057 176.260 176.117 0.143 0.000 1.021 154 I CA -0.804 60.572 61.300 0.128 0.000 1.091 154 I CB 1.582 39.641 38.000 0.099 0.000 1.242 154 I HN 0.390 nan 8.210 nan 0.000 0.439 155 R N 6.460 127.039 120.500 0.132 0.000 2.522 155 R HA 0.304 4.644 4.340 0.000 0.000 0.284 155 R C -1.041 175.412 176.300 0.255 0.000 1.032 155 R CA 0.027 56.201 56.100 0.124 0.000 1.049 155 R CB 0.502 30.786 30.300 -0.026 0.000 0.956 155 R HN 0.604 nan 8.270 nan 0.000 0.422 156 L N 3.409 124.784 121.223 0.253 0.000 2.343 156 L HA 0.281 4.621 4.340 0.000 0.000 0.275 156 L C 0.606 177.704 176.870 0.380 0.000 1.056 156 L CA -0.675 54.334 54.840 0.281 0.000 0.804 156 L CB 1.764 43.938 42.059 0.192 0.000 1.203 156 L HN 0.805 nan 8.230 nan 0.000 0.440 157 S N -0.296 115.563 115.700 0.266 0.000 2.614 157 S HA 0.064 4.534 4.470 0.000 0.000 0.265 157 S C 1.174 175.844 174.600 0.117 0.000 1.303 157 S CA -0.126 58.177 58.200 0.171 0.000 1.000 157 S CB 1.495 64.496 63.200 -0.331 0.000 0.935 157 S HN 0.746 nan 8.310 nan 0.000 0.551 158 S N 0.170 115.934 115.700 0.107 0.000 2.440 158 S HA -0.181 4.289 4.470 0.000 0.000 0.238 158 S C 1.268 175.884 174.600 0.027 0.000 1.010 158 S CA 1.325 59.566 58.200 0.069 0.000 0.972 158 S CB -0.694 62.544 63.200 0.063 0.000 0.774 158 S HN 0.783 nan 8.310 nan 0.000 0.501 159 D N 1.690 122.087 120.400 -0.004 0.000 2.077 159 D HA -0.082 4.558 4.640 0.000 0.000 0.196 159 D C 2.071 178.363 176.300 -0.013 0.000 0.986 159 D CA 1.465 55.451 54.000 -0.022 0.000 0.829 159 D CB -0.296 40.471 40.800 -0.056 0.000 0.983 159 D HN 0.652 nan 8.370 nan 0.000 0.453 160 E N 0.563 120.758 120.200 -0.009 0.000 2.085 160 E HA -0.187 4.163 4.350 0.000 0.000 0.194 160 E C 2.105 178.714 176.600 0.015 0.000 0.994 160 E CA 0.668 57.074 56.400 0.010 0.000 0.801 160 E CB 0.038 29.761 29.700 0.038 0.000 0.743 160 E HN 0.067 nan 8.360 nan 0.000 0.453 161 K N 1.433 121.851 120.400 0.030 0.000 2.063 161 K HA -0.163 4.157 4.320 0.000 0.000 0.208 161 K C 2.038 178.638 176.600 0.000 0.000 1.048 161 K CA 1.337 57.638 56.287 0.024 0.000 0.928 161 K CB -0.071 32.458 32.500 0.049 0.000 0.713 161 K HN 0.057 nan 8.250 nan 0.000 0.442 162 R N 0.265 120.766 120.500 0.002 0.000 2.075 162 R HA -0.135 4.205 4.340 0.000 0.000 0.232 162 R C 2.313 178.602 176.300 -0.018 0.000 1.126 162 R CA 1.500 57.596 56.100 -0.006 0.000 0.963 162 R CB -0.222 30.075 30.300 -0.005 0.000 0.858 162 R HN 0.218 nan 8.270 nan 0.000 0.435 163 E N 1.095 121.282 120.200 -0.021 0.000 2.085 163 E HA -0.205 4.145 4.350 0.000 0.000 0.194 163 E C 1.785 178.357 176.600 -0.046 0.000 0.994 163 E CA 0.964 57.344 56.400 -0.033 0.000 0.801 163 E CB -0.190 29.494 29.700 -0.027 0.000 0.743 163 E HN 0.137 nan 8.360 nan 0.000 0.453 164 L N 0.071 121.265 121.223 -0.048 0.000 1.989 164 L HA -0.135 4.205 4.340 0.000 0.000 0.211 164 L C 2.131 178.989 176.870 -0.020 0.000 1.071 164 L CA 1.786 56.580 54.840 -0.076 0.000 0.749 164 L CB -0.503 41.449 42.059 -0.178 0.000 0.890 164 L HN 0.272 nan 8.230 nan 0.000 0.431 165 L N -0.584 120.624 121.223 -0.025 0.000 2.093 165 L HA -0.195 4.145 4.340 0.000 0.000 0.208 165 L C 2.653 179.524 176.870 0.002 0.000 1.085 165 L CA 1.485 56.325 54.840 0.001 0.000 0.755 165 L CB -0.664 41.392 42.059 -0.005 0.000 0.904 165 L HN 0.330 nan 8.230 nan 0.000 0.435 166 K N -0.041 120.345 120.400 -0.022 0.000 2.002 166 K HA -0.180 4.140 4.320 0.000 0.000 0.209 166 K C 2.447 179.011 176.600 -0.061 0.000 1.048 166 K CA 1.175 57.442 56.287 -0.034 0.000 0.930 166 K CB 0.117 32.593 32.500 -0.039 0.000 0.714 166 K HN 0.103 nan 8.250 nan 0.000 0.438 167 R N -0.079 120.352 120.500 -0.115 0.000 2.062 167 R HA -0.125 4.215 4.340 0.000 0.000 0.231 167 R C 2.228 178.373 176.300 -0.259 0.000 1.136 167 R CA 1.573 57.539 56.100 -0.223 0.000 0.948 167 R CB -1.125 28.966 30.300 -0.349 0.000 0.845 167 R HN 0.401 nan 8.270 nan 0.000 0.430 168 Y N 1.015 121.278 120.300 -0.060 0.000 2.578 168 Y HA 0.054 4.604 4.550 0.000 0.000 0.297 168 Y C 0.176 176.056 175.900 -0.035 0.000 1.176 168 Y CA -0.024 58.048 58.100 -0.047 0.000 1.315 168 Y CB -0.195 38.223 38.460 -0.068 0.000 1.031 168 Y HN -0.009 nan 8.280 nan 0.000 0.524 169 R N 0.528 121.063 120.500 0.058 0.000 3.127 169 R HA -0.186 4.154 4.340 0.000 0.000 0.247 169 R C -1.425 174.906 176.300 0.051 0.000 0.896 169 R CA 0.267 56.388 56.100 0.035 0.000 0.624 169 R CB -2.522 27.791 30.300 0.021 0.000 1.154 169 R HN 0.297 nan 8.270 nan 0.000 0.474 170 L N 0.306 121.558 121.223 0.049 0.000 2.341 170 L HA 0.526 4.866 4.340 0.000 0.000 0.267 170 L C 0.502 177.382 176.870 0.018 0.000 1.009 170 L CA -1.217 53.644 54.840 0.035 0.000 0.819 170 L CB 2.012 44.091 42.059 0.032 0.000 1.323 170 L HN 0.090 nan 8.230 nan 0.000 0.425 171 K N 0.660 121.068 120.400 0.014 0.000 2.090 171 K HA 0.216 4.536 4.320 0.000 0.000 0.250 171 K C 0.553 177.158 176.600 0.009 0.000 1.004 171 K CA -0.657 55.636 56.287 0.011 0.000 0.919 171 K CB 1.215 33.721 32.500 0.011 0.000 1.045 171 K HN 0.541 nan 8.250 nan 0.000 0.471 172 E N 0.518 120.724 120.200 0.009 0.000 2.153 172 E HA -0.162 4.188 4.350 0.000 0.000 0.194 172 E C 1.715 178.322 176.600 0.011 0.000 0.988 172 E CA 1.487 57.893 56.400 0.010 0.000 0.811 172 E CB 0.004 29.712 29.700 0.014 0.000 0.746 172 E HN 0.614 nan 8.360 nan 0.000 0.466 173 S N 0.597 116.304 115.700 0.011 0.000 2.507 173 S HA -0.119 4.351 4.470 0.000 0.000 0.235 173 S C 1.642 176.248 174.600 0.011 0.000 0.988 173 S CA 0.599 58.806 58.200 0.012 0.000 0.944 173 S CB -0.066 63.141 63.200 0.011 0.000 0.762 173 S HN 0.245 nan 8.310 nan 0.000 0.526 174 Q N 0.195 120.000 119.800 0.008 0.000 2.360 174 Q HA 0.388 4.728 4.340 0.000 0.000 0.202 174 Q C -0.114 175.886 176.000 0.000 0.000 0.915 174 Q CA -0.053 55.754 55.803 0.006 0.000 0.943 174 Q CB 0.160 28.902 28.738 0.008 0.000 1.064 174 Q HN 0.525 nan 8.270 nan 0.000 0.511 175 L N 1.550 122.774 121.223 0.002 0.000 2.379 175 L HA 0.348 4.688 4.340 0.000 0.000 0.269 175 L C -2.123 174.758 176.870 0.018 0.000 1.084 175 L CA -2.199 52.642 54.840 0.002 0.000 0.802 175 L CB 0.661 42.722 42.059 0.004 0.000 1.175 175 L HN -0.164 nan 8.230 nan 0.000 0.448 176 P HA 0.171 nan 4.420 nan 0.000 0.270 176 P C -1.074 176.249 177.300 0.038 0.000 1.223 176 P CA -0.070 63.048 63.100 0.031 0.000 0.785 176 P CB 0.577 32.298 31.700 0.035 0.000 0.923 177 R N 1.131 121.652 120.500 0.035 0.000 2.873 177 R HA 0.793 5.133 4.340 0.000 0.000 0.264 177 R C -0.598 175.729 176.300 0.044 0.000 1.026 177 R CA -0.963 55.160 56.100 0.038 0.000 1.002 177 R CB 1.652 31.970 30.300 0.030 0.000 1.174 177 R HN 0.443 nan 8.270 nan 0.000 0.488 178 I N 0.975 121.574 120.570 0.049 0.000 2.607 178 I HA 0.182 4.352 4.170 0.000 0.000 0.290 178 I C -0.863 175.280 176.117 0.042 0.000 1.129 178 I CA -0.841 60.493 61.300 0.056 0.000 1.042 178 I CB 1.998 40.048 38.000 0.084 0.000 1.242 178 I HN 0.462 nan 8.210 nan 0.000 0.421 179 Q N 6.037 125.856 119.800 0.032 0.000 2.361 179 Q HA 0.060 4.400 4.340 0.000 0.000 0.276 179 Q C 0.803 176.815 176.000 0.019 0.000 1.022 179 Q CA 0.241 56.057 55.803 0.021 0.000 0.898 179 Q CB 1.092 29.837 28.738 0.012 0.000 1.246 179 Q HN 0.698 nan 8.270 nan 0.000 0.410 180 R N 2.143 122.652 120.500 0.015 0.000 2.073 180 R HA -0.126 4.214 4.340 0.000 0.000 0.234 180 R C 1.115 177.415 176.300 -0.000 0.000 1.134 180 R CA 1.656 57.763 56.100 0.012 0.000 0.952 180 R CB -0.091 30.214 30.300 0.009 0.000 0.850 180 R HN 0.639 nan 8.270 nan 0.000 0.433 181 A N 1.370 124.184 122.820 -0.010 0.000 2.310 181 A HA 0.004 4.324 4.320 0.000 0.000 0.230 181 A C -0.194 177.375 177.584 -0.025 0.000 1.294 181 A CA -0.146 51.874 52.037 -0.027 0.000 0.898 181 A CB -0.438 18.543 19.000 -0.031 0.000 0.917 181 A HN 0.420 nan 8.150 nan 0.000 0.491 182 D N 0.419 120.813 120.400 -0.010 0.000 2.390 182 D HA 0.102 4.742 4.640 0.000 0.000 0.249 182 D C -1.624 174.665 176.300 -0.019 0.000 1.144 182 D CA -1.585 52.409 54.000 -0.010 0.000 0.880 182 D CB 1.255 42.059 40.800 0.005 0.000 1.182 182 D HN -0.008 nan 8.370 nan 0.000 0.451 183 P HA -0.207 nan 4.420 nan 0.000 0.218 183 P C 1.453 178.750 177.300 -0.005 0.000 1.154 183 P CA 0.895 63.982 63.100 -0.021 0.000 0.872 183 P CB 0.303 31.978 31.700 -0.042 0.000 0.790 184 V N -0.624 119.239 119.914 -0.085 0.000 2.407 184 V HA -0.133 3.987 4.120 0.000 0.000 0.245 184 V C 2.446 178.521 176.094 -0.031 0.000 1.041 184 V CA 1.915 64.112 62.300 -0.171 0.000 1.040 184 V CB -1.681 29.804 31.823 -0.564 0.000 0.671 184 V HN 0.093 nan 8.190 nan 0.000 0.455 185 A N 0.131 122.940 122.820 -0.018 0.000 1.902 185 A HA -0.141 4.179 4.320 0.000 0.000 0.217 185 A C 2.194 179.821 177.584 0.073 0.000 1.181 185 A CA 1.644 53.702 52.037 0.036 0.000 0.623 185 A CB -0.568 18.452 19.000 0.033 0.000 0.818 185 A HN 0.498 nan 8.150 nan 0.000 0.443 186 L N -2.159 119.102 121.223 0.063 0.000 2.131 186 L HA -0.209 4.131 4.340 0.000 0.000 0.210 186 L C 2.559 179.578 176.870 0.248 0.000 1.092 186 L CA 1.738 56.618 54.840 0.068 0.000 0.759 186 L CB -0.609 41.420 42.059 -0.049 0.000 0.903 186 L HN 0.623 nan 8.230 nan 0.000 0.435 187 Y N 0.606 120.972 120.300 0.110 0.000 2.200 187 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 187 Y C 2.000 177.939 175.900 0.065 0.000 1.137 187 Y CA 1.354 59.522 58.100 0.113 0.000 1.163 187 Y CB 0.121 38.587 38.460 0.009 0.000 0.988 187 Y HN 0.008 nan 8.280 nan 0.000 0.518 188 L N 0.152 121.506 121.223 0.217 0.000 2.653 188 L HA 0.252 4.592 4.340 0.000 0.000 0.232 188 L C 1.287 178.190 176.870 0.055 0.000 1.169 188 L CA 0.339 55.245 54.840 0.111 0.000 0.951 188 L CB -0.625 41.519 42.059 0.142 0.000 1.181 188 L HN 0.447 nan 8.230 nan 0.000 0.460 189 G N 1.370 110.215 108.800 0.076 0.000 2.390 189 G HA2 -0.293 3.667 3.960 0.000 0.000 0.299 189 G HA3 -0.293 3.667 3.960 0.000 0.000 0.299 189 G C 0.327 175.252 174.900 0.042 0.000 1.002 189 G CA 0.053 45.194 45.100 0.068 0.000 0.979 189 G HN 0.309 nan 8.290 nan 0.000 0.513 190 L N -0.872 120.377 121.223 0.045 0.000 2.485 190 L HA 0.267 4.607 4.340 0.000 0.000 0.275 190 L C 0.983 177.873 176.870 0.032 0.000 1.207 190 L CA 0.525 55.386 54.840 0.035 0.000 0.855 190 L CB 0.508 42.595 42.059 0.048 0.000 1.114 190 L HN 0.192 nan 8.230 nan 0.000 0.485 191 K N 2.889 123.307 120.400 0.029 0.000 2.259 191 K HA 0.359 4.679 4.320 0.000 0.000 0.252 191 K C -0.418 176.202 176.600 0.033 0.000 0.936 191 K CA -1.021 55.284 56.287 0.029 0.000 0.810 191 K CB 2.208 34.725 32.500 0.029 0.000 1.143 191 K HN 0.454 nan 8.250 nan 0.000 0.427 192 R N 0.514 121.031 120.500 0.029 0.000 2.547 192 R HA -0.177 4.163 4.340 0.000 0.000 0.269 192 R C 0.705 177.025 176.300 0.034 0.000 0.968 192 R CA 2.070 58.188 56.100 0.030 0.000 1.101 192 R CB -0.176 30.139 30.300 0.024 0.000 0.898 192 R HN 0.943 nan 8.270 nan 0.000 0.416 193 G N 2.267 111.088 108.800 0.036 0.000 2.225 193 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 193 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 193 G C -0.170 174.760 174.900 0.049 0.000 0.988 193 G CA 0.476 45.599 45.100 0.038 0.000 0.625 193 G HN 0.675 nan 8.290 nan 0.000 0.527 194 E N 0.042 120.275 120.200 0.054 0.000 2.313 194 E HA 0.509 4.860 4.350 0.000 0.000 0.272 194 E C -0.078 176.570 176.600 0.081 0.000 1.038 194 E CA -0.509 55.932 56.400 0.069 0.000 0.863 194 E CB 2.138 31.877 29.700 0.064 0.000 1.060 194 E HN 0.121 nan 8.360 nan 0.000 0.402 195 V N 2.666 122.639 119.914 0.099 0.000 2.547 195 V HA 0.306 4.426 4.120 0.000 0.000 0.299 195 V C -0.170 176.011 176.094 0.145 0.000 1.040 195 V CA -0.725 61.645 62.300 0.117 0.000 0.913 195 V CB 1.659 33.549 31.823 0.111 0.000 0.992 195 V HN 0.460 nan 8.190 nan 0.000 0.449 196 V N 1.468 121.473 119.914 0.151 0.000 2.540 196 V HA 0.589 4.709 4.120 0.000 0.000 0.302 196 V C -0.392 175.762 176.094 0.100 0.000 1.035 196 V CA -1.117 61.267 62.300 0.140 0.000 0.873 196 V CB 1.456 33.373 31.823 0.156 0.000 0.992 196 V HN 0.818 nan 8.190 nan 0.000 0.428 197 K N 3.969 124.409 120.400 0.066 0.000 2.258 197 K HA 0.612 4.932 4.320 0.000 0.000 0.284 197 K C -1.087 175.386 176.600 -0.212 0.000 1.051 197 K CA -0.554 55.661 56.287 -0.119 0.000 0.923 197 K CB 0.913 33.395 32.500 -0.030 0.000 1.046 197 K HN 0.794 nan 8.250 nan 0.000 0.474 198 I N 6.703 127.049 120.570 -0.373 0.000 2.328 198 I HA 0.236 4.406 4.170 0.000 0.000 0.287 198 I C -0.222 175.695 176.117 -0.333 0.000 1.012 198 I CA -0.451 60.618 61.300 -0.385 0.000 1.195 198 I CB 1.139 38.877 38.000 -0.436 0.000 1.350 198 I HN 0.434 nan 8.210 nan 0.000 0.464 199 I N 7.476 127.909 120.570 -0.227 0.000 2.287 199 I HA 0.326 4.496 4.170 0.000 0.000 0.290 199 I C 0.318 176.371 176.117 -0.108 0.000 1.069 199 I CA -0.441 60.761 61.300 -0.164 0.000 1.237 199 I CB 0.144 38.083 38.000 -0.103 0.000 1.418 199 I HN 0.626 nan 8.210 nan 0.000 0.481 200 R N 4.914 125.365 120.500 -0.082 0.000 2.778 200 R HA 0.607 4.947 4.340 0.000 0.000 0.277 200 R C -0.761 175.550 176.300 0.018 0.000 0.977 200 R CA -1.114 54.972 56.100 -0.024 0.000 0.950 200 R CB 1.485 31.783 30.300 -0.005 0.000 1.165 200 R HN 0.110 nan 8.270 nan 0.000 0.474 201 K N 1.014 121.420 120.400 0.011 0.000 2.295 201 K HA 0.181 4.501 4.320 0.000 0.000 0.270 201 K C -0.463 176.153 176.600 0.026 0.000 1.011 201 K CA -0.093 56.203 56.287 0.015 0.000 0.953 201 K CB 1.496 33.995 32.500 -0.001 0.000 0.956 201 K HN 0.687 nan 8.250 nan 0.000 0.477 202 S N 0.434 116.148 115.700 0.023 0.000 2.536 202 S HA 0.177 4.647 4.470 0.000 0.000 0.287 202 S C 0.382 174.976 174.600 -0.010 0.000 1.101 202 S CA -0.714 57.488 58.200 0.005 0.000 0.950 202 S CB 0.922 64.128 63.200 0.009 0.000 1.056 202 S HN 0.584 nan 8.310 nan 0.000 0.481 203 E N 2.188 122.374 120.200 -0.023 0.000 2.489 203 E HA 0.111 4.461 4.350 0.000 0.000 0.193 203 E C 0.902 177.486 176.600 -0.027 0.000 1.057 203 E CA 0.262 56.649 56.400 -0.022 0.000 0.866 203 E CB 0.133 29.818 29.700 -0.024 0.000 0.916 203 E HN 0.482 nan 8.360 nan 0.000 0.500 204 T N -0.278 114.253 114.554 -0.037 0.000 3.045 204 T HA 0.056 4.406 4.350 0.000 0.000 0.239 204 T C 0.850 175.535 174.700 -0.026 0.000 1.008 204 T CA 0.794 62.869 62.100 -0.043 0.000 1.143 204 T CB 0.278 69.100 68.868 -0.078 0.000 0.894 204 T HN 0.359 nan 8.240 nan 0.000 0.451 205 S N -1.060 114.630 115.700 -0.016 0.000 2.823 205 S HA 0.718 5.188 4.470 0.000 0.000 0.316 205 S C 1.391 176.001 174.600 0.018 0.000 1.116 205 S CA -0.199 58.007 58.200 0.009 0.000 0.911 205 S CB 0.935 64.155 63.200 0.033 0.000 1.276 205 S HN 0.227 nan 8.310 nan 0.000 0.565 206 G N 0.319 109.136 108.800 0.028 0.000 2.496 206 G HA2 0.193 4.153 3.960 0.000 0.000 0.214 206 G HA3 0.193 4.153 3.960 0.000 0.000 0.214 206 G C 0.359 175.279 174.900 0.034 0.000 1.234 206 G CA 0.115 45.230 45.100 0.024 0.000 0.807 206 G HN 0.679 nan 8.290 nan 0.000 0.543 207 R N -1.609 118.922 120.500 0.050 0.000 2.854 207 R HA 0.577 4.917 4.340 0.000 0.000 0.271 207 R C -1.899 174.480 176.300 0.132 0.000 0.996 207 R CA -0.751 55.385 56.100 0.060 0.000 0.961 207 R CB 2.214 32.527 30.300 0.022 0.000 1.182 207 R HN 0.304 nan 8.270 nan 0.000 0.479 208 Y N -0.038 120.234 120.300 -0.046 0.000 2.433 208 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 208 Y C -1.698 174.143 175.900 -0.097 0.000 1.026 208 Y CA -0.798 57.270 58.100 -0.054 0.000 1.037 208 Y CB 2.059 40.490 38.460 -0.048 0.000 1.245 208 Y HN 0.764 nan 8.280 nan 0.000 0.443 209 A N 4.231 126.621 122.820 -0.716 0.000 2.287 209 A HA 0.718 5.038 4.320 0.000 0.000 0.317 209 A C -0.819 176.128 177.584 -1.062 0.000 1.220 209 A CA -0.300 51.311 52.037 -0.709 0.000 0.835 209 A CB 1.147 19.868 19.000 -0.464 0.000 1.180 209 A HN 0.703 nan 8.150 nan 0.000 0.500 210 S N 1.230 116.393 115.700 -0.895 0.000 2.726 210 S HA 0.891 5.361 4.470 0.000 0.000 0.308 210 S C -1.332 172.776 174.600 -0.819 0.000 1.115 210 S CA -0.373 57.392 58.200 -0.725 0.000 0.965 210 S CB 0.745 63.744 63.200 -0.335 0.000 1.145 210 S HN 0.524 nan 8.310 nan 0.000 0.532 211 Y N 0.275 120.477 120.300 -0.163 0.000 2.512 211 Y HA 0.655 5.205 4.550 0.000 0.000 0.348 211 Y C 0.181 176.045 175.900 -0.061 0.000 0.990 211 Y CA -0.905 57.134 58.100 -0.102 0.000 1.033 211 Y CB 1.784 40.187 38.460 -0.095 0.000 1.259 211 Y HN 0.501 nan 8.280 nan 0.000 0.461 212 R N 2.320 122.893 120.500 0.121 0.000 2.574 212 R HA 0.562 4.902 4.340 0.000 0.000 0.288 212 R C -1.648 174.709 176.300 0.095 0.000 1.004 212 R CA -0.851 55.301 56.100 0.087 0.000 0.895 212 R CB 2.926 33.265 30.300 0.066 0.000 1.191 212 R HN 0.718 nan 8.270 nan 0.000 0.444 213 I N 2.141 122.755 120.570 0.074 0.000 2.359 213 I HA 0.197 4.367 4.170 0.000 0.000 0.294 213 I C -0.052 176.099 176.117 0.057 0.000 0.987 213 I CA -0.614 60.725 61.300 0.065 0.000 1.225 213 I CB 1.096 39.125 38.000 0.048 0.000 1.366 213 I HN 0.704 nan 8.210 nan 0.000 0.466 214 C N 9.327 128.662 119.300 0.059 0.000 2.657 214 C HA 0.215 4.675 4.460 0.000 0.000 0.404 214 C C 0.760 175.773 174.990 0.038 0.000 1.369 214 C CA -0.726 58.322 59.018 0.050 0.000 1.665 214 C CB -0.811 26.958 27.740 0.050 0.000 2.453 214 C HN 0.692 nan 8.230 nan 0.000 0.599 215 M N 0.000 119.619 119.600 0.032 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.315 55.300 0.025 0.000 0.988 215 M CB 0.000 32.613 32.600 0.022 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411