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 2rex_1_B DATA FIRST_RESID 13 DATA SEQUENCE RCKLVLVGDV QCGKTAMLQV LAKDCYPETY VPTVFENYTA CLEXXXQRVE DATA SEQUENCE LSLWDTSGSP YYDNVRPLCY SDSDAVLLCF DISRPETVXX ALKKWRTEIL DATA SEQUENCE DYCPSTRVLL IGCKTDLRTD LSTLMELSHQ KQAPISYEQG CAIAKQLGAE DATA SEQUENCE IYLEGSAFTS EKSIHSIFRT ASMLCL 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.341 176.300 0.068 0.000 0.893 13 R CA 0.000 56.134 56.100 0.057 0.000 0.921 13 R CB 0.000 30.333 30.300 0.054 0.000 0.687 14 C N 2.882 122.232 119.300 0.084 0.000 2.626 14 C HA 0.649 5.109 4.460 0.000 0.000 0.310 14 C C -0.956 174.113 174.990 0.131 0.000 1.191 14 C CA -0.674 58.403 59.018 0.098 0.000 1.517 14 C CB 1.452 29.250 27.740 0.096 0.000 2.102 14 C HN 0.915 nan 8.230 nan 0.000 0.479 15 K N 5.851 126.337 120.400 0.145 0.000 2.339 15 K HA 0.737 5.057 4.320 0.000 0.000 0.264 15 K C -1.552 175.170 176.600 0.204 0.000 0.986 15 K CA -0.414 55.997 56.287 0.207 0.000 0.866 15 K CB 0.677 33.292 32.500 0.191 0.000 1.103 15 K HN 0.801 nan 8.250 nan 0.000 0.441 16 L N 4.024 125.402 121.223 0.259 0.000 2.346 16 L HA 0.576 4.916 4.340 0.000 0.000 0.274 16 L C -0.874 176.173 176.870 0.296 0.000 1.007 16 L CA -1.381 53.602 54.840 0.239 0.000 0.818 16 L CB 2.116 44.319 42.059 0.241 0.000 1.284 16 L HN 0.339 nan 8.230 nan 0.000 0.424 17 V N 3.403 123.463 119.914 0.243 0.000 2.540 17 V HA 0.439 4.559 4.120 0.000 0.000 0.302 17 V C -0.433 175.775 176.094 0.189 0.000 1.035 17 V CA -0.560 61.886 62.300 0.243 0.000 0.873 17 V CB 2.020 33.965 31.823 0.204 0.000 0.992 17 V HN 0.395 nan 8.190 nan 0.000 0.428 18 L N 5.834 127.154 121.223 0.162 0.000 2.295 18 L HA 0.806 5.146 4.340 0.000 0.000 0.285 18 L C -0.072 176.806 176.870 0.012 0.000 1.035 18 L CA 0.008 54.900 54.840 0.087 0.000 0.806 18 L CB 1.770 43.885 42.059 0.094 0.000 1.214 18 L HN 0.679 nan 8.230 nan 0.000 0.426 19 V N 0.100 119.960 119.914 -0.089 0.000 3.130 19 V HA 1.131 5.251 4.120 0.000 0.000 0.310 19 V C -0.256 175.434 176.094 -0.673 0.000 1.158 19 V CA -0.145 61.951 62.300 -0.340 0.000 1.029 19 V CB 1.649 33.356 31.823 -0.194 0.000 1.057 19 V HN 1.008 nan 8.190 nan 0.000 0.436 20 G N 0.690 108.668 108.800 -1.370 0.000 2.353 20 G HA2 0.333 4.293 3.960 0.000 0.000 0.308 20 G HA3 0.333 4.293 3.960 0.000 0.000 0.308 20 G C -1.627 172.921 174.900 -0.586 0.000 1.418 20 G CA -0.553 43.810 45.100 -1.229 0.000 0.966 20 G HN 0.998 nan 8.290 nan 0.000 0.638 21 D N -0.085 120.299 120.400 -0.026 0.000 2.443 21 D HA 0.312 4.952 4.640 0.000 0.000 0.234 21 D C 1.559 177.941 176.300 0.136 0.000 1.172 21 D CA 0.673 54.838 54.000 0.275 0.000 0.878 21 D CB 1.130 42.088 40.800 0.262 0.000 1.204 21 D HN 1.109 nan 8.370 nan 0.000 0.453 22 V N 0.320 120.341 119.914 0.179 0.000 2.901 22 V HA -0.039 4.081 4.120 0.000 0.000 0.307 22 V C 0.703 176.756 176.094 -0.070 0.000 1.084 22 V CA -0.269 62.097 62.300 0.110 0.000 1.184 22 V CB 0.166 32.094 31.823 0.175 0.000 0.941 22 V HN 0.760 nan 8.190 nan 0.000 0.493 23 Q N 0.461 120.107 119.800 -0.256 0.000 2.393 23 Q HA -0.281 4.059 4.340 0.000 0.000 0.235 23 Q C 1.261 177.158 176.000 -0.172 0.000 0.823 23 Q CA 1.201 56.746 55.803 -0.430 0.000 1.284 23 Q CB -2.500 25.890 28.738 -0.581 0.000 1.669 23 Q HN 1.303 nan 8.270 nan 0.000 0.597 24 C N -2.419 116.837 119.300 -0.073 0.000 2.495 24 C HA 0.496 4.956 4.460 0.000 0.000 0.275 24 C C 1.668 176.634 174.990 -0.040 0.000 1.392 24 C CA 0.777 59.774 59.018 -0.034 0.000 1.766 24 C CB -0.159 27.579 27.740 -0.002 0.000 1.933 24 C HN 0.986 nan 8.230 nan 0.000 0.519 25 G N 0.413 109.194 108.800 -0.032 0.000 2.173 25 G HA2 -0.136 3.824 3.960 0.000 0.000 0.142 25 G HA3 -0.136 3.824 3.960 0.000 0.000 0.142 25 G C 0.727 175.624 174.900 -0.005 0.000 1.019 25 G CA 0.226 45.319 45.100 -0.011 0.000 0.699 25 G HN 0.521 nan 8.290 nan 0.000 0.495 26 K N 0.024 120.419 120.400 -0.009 0.000 2.001 26 K HA -0.026 4.294 4.320 0.000 0.000 0.208 26 K C 2.500 179.087 176.600 -0.021 0.000 1.048 26 K CA 1.859 58.143 56.287 -0.005 0.000 0.932 26 K CB -0.317 32.181 32.500 -0.004 0.000 0.715 26 K HN 0.256 nan 8.250 nan 0.000 0.437 27 T N 1.291 115.837 114.554 -0.014 0.000 2.821 27 T HA -0.112 4.238 4.350 0.000 0.000 0.267 27 T C 2.041 176.680 174.700 -0.102 0.000 1.046 27 T CA 1.218 63.283 62.100 -0.057 0.000 1.139 27 T CB -0.294 68.579 68.868 0.008 0.000 0.871 27 T HN 0.327 nan 8.240 nan 0.000 0.454 28 A N 1.766 124.552 122.820 -0.057 0.000 1.917 28 A HA -0.158 4.162 4.320 0.000 0.000 0.219 28 A C 2.357 179.939 177.584 -0.002 0.000 1.182 28 A CA 1.769 53.782 52.037 -0.041 0.000 0.633 28 A CB -0.745 18.267 19.000 0.019 0.000 0.819 28 A HN 0.452 nan 8.150 nan 0.000 0.448 29 M N -0.802 118.792 119.600 -0.010 0.000 2.067 29 M HA -0.120 4.360 4.480 0.000 0.000 0.260 29 M C 2.208 178.395 176.300 -0.188 0.000 1.069 29 M CA 1.503 56.791 55.300 -0.019 0.000 1.117 29 M CB -0.568 32.083 32.600 0.085 0.000 1.334 29 M HN 0.395 nan 8.290 nan 0.000 0.407 30 L N -0.352 120.681 121.223 -0.317 0.000 2.046 30 L HA -0.239 4.101 4.340 0.000 0.000 0.208 30 L C 2.622 179.102 176.870 -0.649 0.000 1.077 30 L CA 1.355 55.810 54.840 -0.642 0.000 0.747 30 L CB -0.808 40.677 42.059 -0.958 0.000 0.896 30 L HN 0.426 nan 8.230 nan 0.000 0.432 31 Q N -0.504 119.023 119.800 -0.455 0.000 2.084 31 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 31 Q C 2.406 178.327 176.000 -0.131 0.000 0.978 31 Q CA 1.418 57.077 55.803 -0.241 0.000 0.844 31 Q CB -0.183 28.483 28.738 -0.119 0.000 0.898 31 Q HN 0.375 nan 8.270 nan 0.000 0.426 32 V N 1.156 121.015 119.914 -0.092 0.000 2.295 32 V HA -0.253 3.868 4.120 0.000 0.000 0.246 32 V C 2.234 178.252 176.094 -0.127 0.000 1.049 32 V CA 1.458 63.739 62.300 -0.031 0.000 1.024 32 V CB -0.499 31.350 31.823 0.043 0.000 0.648 32 V HN 0.277 nan 8.190 nan 0.000 0.447 33 L N 0.344 121.393 121.223 -0.289 0.000 2.017 33 L HA -0.084 4.257 4.340 0.000 0.000 0.208 33 L C 2.167 178.849 176.870 -0.313 0.000 1.073 33 L CA 2.611 57.164 54.840 -0.478 0.000 0.745 33 L CB -0.552 41.089 42.059 -0.697 0.000 0.894 33 L HN 0.238 nan 8.230 nan 0.000 0.432 34 A N -2.109 120.558 122.820 -0.256 0.000 2.108 34 A HA 0.123 4.443 4.320 0.000 0.000 0.206 34 A C 1.859 179.422 177.584 -0.035 0.000 1.212 34 A CA 0.271 52.229 52.037 -0.130 0.000 0.843 34 A CB 0.035 18.977 19.000 -0.097 0.000 0.902 34 A HN 0.371 nan 8.150 nan 0.000 0.477 35 K N -0.080 120.299 120.400 -0.034 0.000 2.402 35 K HA 0.123 4.443 4.320 0.000 0.000 0.204 35 K C -0.834 175.775 176.600 0.014 0.000 1.056 35 K CA 0.146 56.440 56.287 0.011 0.000 1.069 35 K CB 0.728 33.253 32.500 0.041 0.000 0.888 35 K HN 0.205 nan 8.250 nan 0.000 0.546 36 D N 0.873 121.282 120.400 0.016 0.000 2.723 36 D HA -0.180 4.460 4.640 0.000 0.000 0.236 36 D C -0.789 175.539 176.300 0.048 0.000 1.138 36 D CA 0.840 54.863 54.000 0.038 0.000 0.676 36 D CB -1.577 39.243 40.800 0.034 0.000 1.069 36 D HN 0.263 nan 8.370 nan 0.000 0.430 37 C N 1.576 120.908 119.300 0.054 0.000 2.752 37 C HA 0.471 4.931 4.460 0.000 0.000 0.360 37 C C -1.051 174.008 174.990 0.115 0.000 1.081 37 C CA -1.088 57.976 59.018 0.075 0.000 1.272 37 C CB 0.952 28.716 27.740 0.041 0.000 1.754 37 C HN 0.286 nan 8.230 nan 0.000 0.483 38 Y N 8.388 128.710 120.300 0.037 0.000 2.367 38 Y HA 0.582 5.133 4.550 0.000 0.000 0.342 38 Y C -2.003 173.930 175.900 0.055 0.000 0.979 38 Y CA -2.131 56.005 58.100 0.060 0.000 1.161 38 Y CB 1.229 39.767 38.460 0.128 0.000 1.155 38 Y HN 0.623 nan 8.280 nan 0.000 0.503 39 P HA 0.090 nan 4.420 nan 0.000 0.274 39 P C -0.082 176.840 177.300 -0.630 0.000 1.504 39 P CA -0.173 62.698 63.100 -0.382 0.000 1.011 39 P CB 0.971 32.536 31.700 -0.225 0.000 1.366 40 E N 1.846 121.775 120.200 -0.452 0.000 2.268 40 E HA -0.044 4.306 4.350 0.000 0.000 0.195 40 E C -0.339 176.177 176.600 -0.140 0.000 0.995 40 E CA 0.807 57.037 56.400 -0.283 0.000 0.836 40 E CB -0.526 29.197 29.700 0.037 0.000 0.763 40 E HN 0.197 nan 8.360 nan 0.000 0.491 41 T N 1.831 116.324 114.554 -0.101 0.000 2.799 41 T HA 0.154 4.505 4.350 0.000 0.000 0.286 41 T C -0.966 173.739 174.700 0.007 0.000 0.973 41 T CA -0.562 61.520 62.100 -0.030 0.000 1.035 41 T CB 0.532 69.382 68.868 -0.029 0.000 0.932 41 T HN 0.098 nan 8.240 nan 0.000 0.469 42 Y N 4.370 124.622 120.300 -0.079 0.000 2.436 42 Y HA 0.419 4.969 4.550 0.000 0.000 0.336 42 Y C -0.793 175.080 175.900 -0.045 0.000 1.049 42 Y CA -0.929 57.134 58.100 -0.062 0.000 1.294 42 Y CB 0.117 38.553 38.460 -0.039 0.000 1.179 42 Y HN 0.323 nan 8.280 nan 0.000 0.520 43 V N 9.791 129.479 119.914 -0.376 0.000 2.409 43 V HA 0.325 4.445 4.120 0.000 0.000 0.290 43 V C -2.131 173.619 176.094 -0.574 0.000 1.017 43 V CA -1.937 60.082 62.300 -0.468 0.000 0.841 43 V CB 1.423 33.121 31.823 -0.208 0.000 1.003 43 V HN 0.727 nan 8.190 nan 0.000 0.426 44 P HA 0.189 nan 4.420 nan 0.000 0.265 44 P C 0.001 177.232 177.300 -0.115 0.000 1.193 44 P CA 0.185 63.073 63.100 -0.353 0.000 0.765 44 P CB 0.331 31.900 31.700 -0.218 0.000 0.823 45 T N 1.546 116.100 114.554 0.000 0.000 2.913 45 T HA 0.272 4.622 4.350 0.000 0.000 0.287 45 T C 1.407 176.062 174.700 -0.075 0.000 1.008 45 T CA -0.587 61.499 62.100 -0.024 0.000 1.067 45 T CB 1.160 70.051 68.868 0.038 0.000 0.996 45 T HN 0.041 nan 8.240 nan 0.000 0.513 46 V N 0.441 120.236 119.914 -0.198 0.000 2.988 46 V HA 0.456 4.576 4.120 0.000 0.000 0.223 46 V C -0.246 175.816 176.094 -0.053 0.000 1.144 46 V CA 0.427 62.491 62.300 -0.394 0.000 1.242 46 V CB -0.255 31.268 31.823 -0.500 0.000 1.073 46 V HN 0.921 nan 8.190 nan 0.000 0.508 47 F N -0.300 119.565 119.950 -0.141 0.000 2.641 47 F HA 0.900 5.427 4.527 0.000 0.000 0.308 47 F C -1.132 174.645 175.800 -0.038 0.000 1.105 47 F CA -0.981 57.004 58.000 -0.025 0.000 0.964 47 F CB 1.731 40.758 39.000 0.045 0.000 1.294 47 F HN 0.119 nan 8.300 nan 0.000 0.442 48 E N 1.570 121.817 120.200 0.077 0.000 2.392 48 E HA 0.454 4.804 4.350 0.000 0.000 0.279 48 E C -2.310 174.095 176.600 -0.326 0.000 0.964 48 E CA -0.734 55.550 56.400 -0.195 0.000 0.777 48 E CB 2.038 31.602 29.700 -0.227 0.000 1.249 48 E HN 0.747 nan 8.360 nan 0.000 0.449 49 N N 1.987 120.295 118.700 -0.654 0.000 2.448 49 N HA 0.374 5.114 4.740 0.000 0.000 0.279 49 N C -1.828 173.253 175.510 -0.715 0.000 1.025 49 N CA -0.273 52.262 53.050 -0.859 0.000 0.898 49 N CB 0.482 38.231 38.487 -1.231 0.000 1.303 49 N HN 0.374 nan 8.380 nan 0.000 0.495 50 Y N 0.784 120.879 120.300 -0.342 0.000 2.419 50 Y HA 0.474 5.024 4.550 0.000 0.000 0.328 50 Y C 0.479 176.250 175.900 -0.215 0.000 1.162 50 Y CA -0.680 57.276 58.100 -0.240 0.000 1.174 50 Y CB 1.944 40.281 38.460 -0.207 0.000 1.228 50 Y HN 0.271 nan 8.280 nan 0.000 0.473 51 T N 2.336 116.880 114.554 -0.016 0.000 2.815 51 T HA 0.731 5.082 4.350 0.000 0.000 0.289 51 T C -0.575 174.110 174.700 -0.026 0.000 1.000 51 T CA -0.688 61.392 62.100 -0.032 0.000 0.958 51 T CB 0.679 69.520 68.868 -0.045 0.000 0.944 51 T HN 0.759 nan 8.240 nan 0.000 0.442 52 A N 1.561 124.357 122.820 -0.039 0.000 2.350 52 A HA 0.820 5.140 4.320 0.000 0.000 0.318 52 A C -0.651 176.924 177.584 -0.016 0.000 1.132 52 A CA -0.713 51.291 52.037 -0.055 0.000 0.811 52 A CB 1.388 20.303 19.000 -0.142 0.000 1.313 52 A HN 0.860 nan 8.150 nan 0.000 0.454 53 C N 1.293 120.592 119.300 -0.002 0.000 2.381 53 C HA 0.718 5.178 4.460 0.000 0.000 0.328 53 C C -1.441 173.572 174.990 0.038 0.000 1.190 53 C CA -0.441 58.590 59.018 0.020 0.000 1.369 53 C CB -0.593 27.158 27.740 0.018 0.000 2.029 53 C HN 0.700 nan 8.230 nan 0.000 0.448 54 L N 4.881 126.134 121.223 0.050 0.000 2.356 54 L HA 0.658 4.998 4.340 0.000 0.000 0.277 54 L C 0.650 177.553 176.870 0.055 0.000 0.996 54 L CA 0.358 55.239 54.840 0.068 0.000 0.822 54 L CB 1.337 43.451 42.059 0.093 0.000 1.256 54 L HN 0.830 nan 8.230 nan 0.000 0.413 60 R N 0.685 121.199 120.500 0.024 0.000 2.389 60 R HA 0.607 4.947 4.340 0.000 0.000 0.295 60 R C -0.455 175.864 176.300 0.032 0.000 1.075 60 R CA -0.019 56.097 56.100 0.027 0.000 1.005 60 R CB 0.354 30.667 30.300 0.023 0.000 0.987 60 R HN 0.301 nan 8.270 nan 0.000 0.452 61 V N 2.517 122.453 119.914 0.038 0.000 2.444 61 V HA 0.331 4.451 4.120 0.000 0.000 0.294 61 V C -0.298 175.823 176.094 0.045 0.000 1.022 61 V CA -0.937 61.390 62.300 0.044 0.000 0.850 61 V CB 1.671 33.527 31.823 0.054 0.000 0.992 61 V HN 0.969 nan 8.190 nan 0.000 0.426 62 E N 4.593 124.819 120.200 0.044 0.000 2.089 62 E HA 0.462 4.812 4.350 0.000 0.000 0.284 62 E C -1.024 175.608 176.600 0.055 0.000 1.023 62 E CA -0.161 56.263 56.400 0.041 0.000 0.819 62 E CB 0.684 30.405 29.700 0.036 0.000 1.076 62 E HN 0.616 nan 8.360 nan 0.000 0.396 63 L N 3.547 124.802 121.223 0.052 0.000 2.289 63 L HA 0.348 4.689 4.340 0.000 0.000 0.285 63 L C 0.085 176.993 176.870 0.064 0.000 1.049 63 L CA -0.726 54.158 54.840 0.074 0.000 0.804 63 L CB 1.677 43.783 42.059 0.078 0.000 1.195 63 L HN 0.432 nan 8.230 nan 0.000 0.428 64 S N 4.713 120.478 115.700 0.109 0.000 2.448 64 S HA 0.590 5.061 4.470 0.000 0.000 0.320 64 S C -0.578 174.123 174.600 0.169 0.000 1.071 64 S CA -0.578 57.687 58.200 0.109 0.000 1.113 64 S CB 0.104 63.424 63.200 0.200 0.000 0.972 64 S HN 0.410 nan 8.310 nan 0.000 0.465 65 L N 5.166 126.418 121.223 0.049 0.000 2.305 65 L HA 0.552 4.892 4.340 0.000 0.000 0.284 65 L C -1.136 175.762 176.870 0.045 0.000 1.013 65 L CA -0.595 54.317 54.840 0.120 0.000 0.819 65 L CB 1.179 43.266 42.059 0.047 0.000 1.227 65 L HN 0.650 nan 8.230 nan 0.000 0.417 66 W N 2.556 123.932 121.300 0.127 0.000 2.329 66 W HA 0.323 4.983 4.660 0.000 0.000 0.312 66 W C 0.009 176.598 176.519 0.116 0.000 1.054 66 W CA -0.276 57.136 57.345 0.112 0.000 1.245 66 W CB 1.290 30.785 29.460 0.059 0.000 1.255 66 W HN 0.305 nan 8.180 nan 0.000 0.436 67 D N 2.040 122.618 120.400 0.297 0.000 2.175 67 D HA 0.499 5.139 4.640 0.000 0.000 0.248 67 D C -0.144 176.289 176.300 0.221 0.000 1.047 67 D CA 0.120 54.258 54.000 0.231 0.000 0.883 67 D CB 1.334 42.294 40.800 0.268 0.000 1.180 67 D HN 0.299 nan 8.370 nan 0.000 0.438 68 T N -0.710 113.935 114.554 0.152 0.000 2.896 68 T HA 0.456 4.806 4.350 0.000 0.000 0.297 68 T C -0.185 174.588 174.700 0.123 0.000 1.108 68 T CA -0.933 61.248 62.100 0.134 0.000 1.004 68 T CB 1.259 70.173 68.868 0.076 0.000 1.159 68 T HN 0.150 nan 8.240 nan 0.000 0.499 69 S N -0.094 115.695 115.700 0.149 0.000 2.549 69 S HA 0.415 4.885 4.470 0.000 0.000 0.283 69 S C 1.492 176.274 174.600 0.304 0.000 1.320 69 S CA 0.018 58.356 58.200 0.231 0.000 1.058 69 S CB -0.121 63.278 63.200 0.332 0.000 0.882 69 S HN 1.121 nan 8.310 nan 0.000 0.498 70 G N 2.900 111.884 108.800 0.306 0.000 3.088 70 G HA2 0.142 4.102 3.960 0.000 0.000 0.212 70 G HA3 0.142 4.102 3.960 0.000 0.000 0.212 70 G C 0.381 175.585 174.900 0.506 0.000 1.173 70 G CA -0.114 45.244 45.100 0.431 0.000 0.779 70 G HN 0.690 nan 8.290 nan 0.000 0.540 71 S N 0.221 116.175 115.700 0.423 0.000 2.562 71 S HA 0.419 4.889 4.470 0.000 0.000 0.275 71 S C -1.116 173.647 174.600 0.273 0.000 1.281 71 S CA -1.360 57.039 58.200 0.333 0.000 1.045 71 S CB 1.762 65.163 63.200 0.335 0.000 0.962 71 S HN -0.065 nan 8.310 nan 0.000 0.503 72 P HA -0.093 nan 4.420 nan 0.000 0.219 72 P C 0.813 178.158 177.300 0.076 0.000 1.146 72 P CA 0.843 63.995 63.100 0.086 0.000 0.808 72 P CB -0.088 31.641 31.700 0.047 0.000 0.779 73 Y N -0.933 119.327 120.300 -0.067 0.000 2.256 73 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 73 Y C 1.037 176.734 175.900 -0.339 0.000 1.155 73 Y CA 1.593 59.547 58.100 -0.243 0.000 1.203 73 Y CB -0.497 37.730 38.460 -0.387 0.000 0.980 73 Y HN -0.030 nan 8.280 nan 0.000 0.530 74 Y N -0.163 120.224 120.300 0.146 0.000 2.708 74 Y HA 0.152 4.702 4.550 0.000 0.000 0.287 74 Y C 1.320 177.236 175.900 0.028 0.000 1.145 74 Y CA -0.755 57.390 58.100 0.074 0.000 1.249 74 Y CB -0.332 38.235 38.460 0.179 0.000 1.152 74 Y HN 0.072 nan 8.280 nan 0.000 0.532 75 D N 0.014 120.468 120.400 0.090 0.000 2.263 75 D HA -0.150 4.490 4.640 0.000 0.000 0.208 75 D C 1.312 177.605 176.300 -0.013 0.000 0.971 75 D CA 1.123 55.145 54.000 0.037 0.000 0.867 75 D CB 0.131 40.934 40.800 0.004 0.000 0.929 75 D HN 0.332 nan 8.370 nan 0.000 0.492 76 N N -0.436 118.257 118.700 -0.012 0.000 2.415 76 N HA -0.047 4.693 4.740 0.000 0.000 0.176 76 N C 1.623 177.099 175.510 -0.056 0.000 1.042 76 N CA 0.117 53.148 53.050 -0.032 0.000 0.902 76 N CB 0.569 39.037 38.487 -0.033 0.000 0.986 76 N HN 0.099 nan 8.380 nan 0.000 0.447 77 V N 0.610 120.508 119.914 -0.027 0.000 3.085 77 V HA 0.113 4.233 4.120 0.000 0.000 0.245 77 V C 2.352 178.317 176.094 -0.216 0.000 1.114 77 V CA 0.488 62.722 62.300 -0.111 0.000 1.108 77 V CB 0.032 31.821 31.823 -0.055 0.000 0.798 77 V HN 0.090 nan 8.190 nan 0.000 0.471 78 R N 0.883 121.300 120.500 -0.139 0.000 2.091 78 R HA -0.128 4.212 4.340 0.000 0.000 0.238 78 R C -0.388 175.632 176.300 -0.466 0.000 1.136 78 R CA 2.247 58.219 56.100 -0.214 0.000 0.959 78 R CB -1.429 28.848 30.300 -0.040 0.000 0.856 78 R HN 0.452 nan 8.270 nan 0.000 0.437 79 P HA -0.120 nan 4.420 nan 0.000 0.219 79 P C 1.056 178.125 177.300 -0.385 0.000 1.146 79 P CA 1.052 63.801 63.100 -0.585 0.000 0.808 79 P CB -0.102 30.995 31.700 -1.005 0.000 0.779 80 L N -1.585 119.430 121.223 -0.347 0.000 2.265 80 L HA -0.185 4.155 4.340 0.000 0.000 0.215 80 L C 2.029 178.658 176.870 -0.402 0.000 1.117 80 L CA 1.183 55.843 54.840 -0.300 0.000 0.782 80 L CB -1.019 40.856 42.059 -0.306 0.000 0.914 80 L HN 0.105 nan 8.230 nan 0.000 0.441 81 C N -1.294 117.692 119.300 -0.523 0.000 2.448 81 C HA -0.126 4.334 4.460 0.000 0.000 0.280 81 C C 2.518 177.214 174.990 -0.490 0.000 1.398 81 C CA -0.127 58.516 59.018 -0.626 0.000 1.774 81 C CB -0.946 26.513 27.740 -0.467 0.000 1.888 81 C HN 0.455 nan 8.230 nan 0.000 0.519 82 Y N 2.022 122.191 120.300 -0.219 0.000 2.421 82 Y HA -0.024 4.526 4.550 0.000 0.000 0.292 82 Y C 1.785 177.606 175.900 -0.131 0.000 1.136 82 Y CA 0.299 58.324 58.100 -0.124 0.000 1.255 82 Y CB -1.143 37.297 38.460 -0.032 0.000 0.991 82 Y HN 0.179 nan 8.280 nan 0.000 0.552 83 S N 1.611 117.288 115.700 -0.037 0.000 2.563 83 S HA -0.070 4.400 4.470 0.000 0.000 0.294 83 S C 0.241 174.805 174.600 -0.060 0.000 1.279 83 S CA 0.196 58.369 58.200 -0.045 0.000 1.069 83 S CB 0.055 63.201 63.200 -0.091 0.000 0.828 83 S HN 0.396 nan 8.310 nan 0.000 0.497 84 D N 0.417 120.809 120.400 -0.013 0.000 2.911 84 D HA -0.146 4.494 4.640 0.000 0.000 0.227 84 D C 0.177 176.485 176.300 0.013 0.000 1.164 84 D CA 1.337 55.336 54.000 -0.002 0.000 0.782 84 D CB -1.849 38.946 40.800 -0.008 0.000 1.094 84 D HN 0.726 nan 8.370 nan 0.000 0.425 85 S N -1.065 114.651 115.700 0.026 0.000 2.601 85 S HA 0.430 4.900 4.470 0.000 0.000 0.271 85 S C 0.850 175.488 174.600 0.062 0.000 1.305 85 S CA -0.585 57.649 58.200 0.056 0.000 1.022 85 S CB 2.149 65.403 63.200 0.090 0.000 0.940 85 S HN -0.085 nan 8.310 nan 0.000 0.525 86 D N 0.991 121.437 120.400 0.077 0.000 2.216 86 D HA 0.426 5.067 4.640 0.000 0.000 0.208 86 D C 0.545 176.883 176.300 0.063 0.000 0.960 86 D CA 1.263 55.303 54.000 0.067 0.000 0.861 86 D CB 0.184 41.029 40.800 0.074 0.000 0.985 86 D HN 0.823 nan 8.370 nan 0.000 0.493 87 A N -0.450 122.418 122.820 0.080 0.000 2.612 87 A HA 0.603 4.923 4.320 0.000 0.000 0.293 87 A C -1.580 176.063 177.584 0.099 0.000 1.075 87 A CA -0.642 51.437 52.037 0.071 0.000 0.680 87 A CB 1.334 20.366 19.000 0.054 0.000 1.279 87 A HN -0.100 nan 8.150 nan 0.000 0.411 88 V N 1.597 121.564 119.914 0.089 0.000 2.459 88 V HA 0.417 4.538 4.120 0.000 0.000 0.295 88 V C -0.378 175.764 176.094 0.079 0.000 1.029 88 V CA -0.412 61.961 62.300 0.122 0.000 0.874 88 V CB 1.496 33.405 31.823 0.144 0.000 0.985 88 V HN 0.681 nan 8.190 nan 0.000 0.438 89 L N 5.643 126.909 121.223 0.071 0.000 2.288 89 L HA 0.359 4.699 4.340 0.000 0.000 0.283 89 L C -0.370 176.508 176.870 0.013 0.000 1.072 89 L CA -0.581 54.269 54.840 0.016 0.000 0.862 89 L CB 1.044 43.089 42.059 -0.023 0.000 1.245 89 L HN 0.468 nan 8.230 nan 0.000 0.432 90 L N 4.373 125.616 121.223 0.033 0.000 2.407 90 L HA 0.249 4.589 4.340 0.000 0.000 0.282 90 L C -0.162 176.731 176.870 0.039 0.000 1.110 90 L CA 0.219 55.072 54.840 0.022 0.000 0.863 90 L CB 0.357 42.474 42.059 0.097 0.000 1.207 90 L HN 0.557 nan 8.230 nan 0.000 0.454 91 C N 6.014 125.284 119.300 -0.051 0.000 2.366 91 C HA 0.768 5.228 4.460 0.000 0.000 0.345 91 C C 0.007 175.045 174.990 0.081 0.000 1.209 91 C CA -0.648 58.354 59.018 -0.026 0.000 2.050 91 C CB 0.338 28.020 27.740 -0.095 0.000 2.359 91 C HN 0.813 nan 8.230 nan 0.000 0.527 92 F N 0.065 120.006 119.950 -0.016 0.000 2.664 92 F HA 0.674 5.201 4.527 0.000 0.000 0.317 92 F C -0.990 174.828 175.800 0.031 0.000 1.108 92 F CA -1.101 56.906 58.000 0.010 0.000 0.957 92 F CB 0.869 39.896 39.000 0.045 0.000 1.365 92 F HN 0.366 nan 8.300 nan 0.000 0.475 93 D N 1.670 122.151 120.400 0.135 0.000 2.329 93 D HA 0.302 4.942 4.640 0.000 0.000 0.232 93 D C 0.646 177.061 176.300 0.191 0.000 1.088 93 D CA -0.174 53.854 54.000 0.047 0.000 0.835 93 D CB 1.365 42.203 40.800 0.062 0.000 1.078 93 D HN 0.673 nan 8.370 nan 0.000 0.495 94 I N 2.485 123.091 120.570 0.060 0.000 2.493 94 I HA -0.220 3.950 4.170 0.000 0.000 0.254 94 I C 2.103 178.314 176.117 0.158 0.000 1.160 94 I CA 1.043 62.451 61.300 0.181 0.000 1.445 94 I CB 0.093 38.140 38.000 0.077 0.000 1.086 94 I HN 0.437 nan 8.210 nan 0.000 0.433 95 S N 0.120 115.881 115.700 0.101 0.000 2.603 95 S HA 0.098 4.568 4.470 0.000 0.000 0.220 95 S C 0.985 175.633 174.600 0.080 0.000 0.967 95 S CA -0.075 58.172 58.200 0.078 0.000 0.920 95 S CB -0.162 63.067 63.200 0.049 0.000 0.773 95 S HN 0.340 nan 8.310 nan 0.000 0.529 96 R N 1.627 122.195 120.500 0.113 0.000 2.585 96 R HA 0.276 4.616 4.340 0.000 0.000 0.278 96 R C -2.672 173.694 176.300 0.109 0.000 1.663 96 R CA -1.625 54.532 56.100 0.096 0.000 1.592 96 R CB 1.119 31.470 30.300 0.085 0.000 1.200 96 R HN 0.200 nan 8.270 nan 0.000 0.611 97 P HA -0.085 nan 4.420 nan 0.000 0.278 97 P C 0.763 178.079 177.300 0.027 0.000 1.366 97 P CA 0.999 64.126 63.100 0.046 0.000 0.750 97 P CB 0.151 31.868 31.700 0.029 0.000 1.271 98 E N -0.544 119.685 120.200 0.048 0.000 2.340 98 E HA -0.028 4.322 4.350 0.000 0.000 0.198 98 E C 1.697 178.340 176.600 0.072 0.000 0.961 98 E CA 0.982 57.409 56.400 0.045 0.000 0.905 98 E CB -1.302 28.425 29.700 0.046 0.000 0.884 98 E HN 0.381 nan 8.360 nan 0.000 0.491 99 T N -1.454 113.164 114.554 0.107 0.000 3.072 99 T HA 0.134 4.484 4.350 0.000 0.000 0.266 99 T C 1.263 176.029 174.700 0.110 0.000 1.127 99 T CA 0.693 62.890 62.100 0.161 0.000 1.107 99 T CB -0.393 68.605 68.868 0.217 0.000 0.910 99 T HN 0.151 nan 8.240 nan 0.000 0.513 104 L N 0.657 122.043 121.223 0.272 0.000 2.270 104 L HA -0.283 4.057 4.340 0.000 0.000 0.217 104 L C 3.031 180.000 176.870 0.165 0.000 1.107 104 L CA 2.149 57.148 54.840 0.265 0.000 0.772 104 L CB -0.893 41.218 42.059 0.087 0.000 0.902 104 L HN 0.655 nan 8.230 nan 0.000 0.439 105 K N 1.107 121.551 120.400 0.073 0.000 2.001 105 K HA -0.275 4.045 4.320 0.000 0.000 0.214 105 K C 2.126 178.725 176.600 -0.002 0.000 1.050 105 K CA 2.112 58.414 56.287 0.024 0.000 0.934 105 K CB -0.882 31.615 32.500 -0.005 0.000 0.718 105 K HN 0.422 nan 8.250 nan 0.000 0.443 106 K N -1.171 119.182 120.400 -0.078 0.000 2.044 106 K HA -0.198 4.122 4.320 0.000 0.000 0.210 106 K C 2.178 178.672 176.600 -0.176 0.000 1.049 106 K CA 2.000 58.160 56.287 -0.210 0.000 0.927 106 K CB -0.380 31.852 32.500 -0.446 0.000 0.713 106 K HN 0.674 nan 8.250 nan 0.000 0.443 107 W N 0.629 121.972 121.300 0.072 0.000 2.355 107 W HA -0.116 4.544 4.660 0.000 0.000 0.309 107 W C 2.639 179.203 176.519 0.075 0.000 1.206 107 W CA 0.834 58.236 57.345 0.095 0.000 1.284 107 W CB -0.219 29.303 29.460 0.104 0.000 1.145 107 W HN 0.148 nan 8.180 nan 0.000 0.502 108 R N 0.367 121.019 120.500 0.255 0.000 2.096 108 R HA -0.103 4.237 4.340 0.000 0.000 0.235 108 R C 1.957 178.306 176.300 0.082 0.000 1.127 108 R CA 2.209 58.395 56.100 0.143 0.000 0.968 108 R CB -1.106 29.250 30.300 0.094 0.000 0.861 108 R HN 0.006 nan 8.270 nan 0.000 0.440 109 T N 0.241 114.830 114.554 0.058 0.000 2.777 109 T HA -0.124 4.226 4.350 0.000 0.000 0.266 109 T C 1.521 176.250 174.700 0.048 0.000 1.040 109 T CA 1.401 63.516 62.100 0.024 0.000 1.141 109 T CB -0.222 68.644 68.868 -0.003 0.000 0.868 109 T HN 0.445 nan 8.240 nan 0.000 0.444 110 E N 0.863 121.123 120.200 0.099 0.000 2.058 110 E HA -0.138 4.212 4.350 0.000 0.000 0.194 110 E C 2.105 178.814 176.600 0.182 0.000 0.997 110 E CA 1.164 57.696 56.400 0.219 0.000 0.801 110 E CB -0.273 29.588 29.700 0.269 0.000 0.746 110 E HN 0.497 nan 8.360 nan 0.000 0.450 111 I N 0.685 121.295 120.570 0.068 0.000 2.264 111 I HA -0.248 3.922 4.170 0.000 0.000 0.248 111 I C 2.476 178.512 176.117 -0.135 0.000 1.111 111 I CA 0.429 61.623 61.300 -0.177 0.000 1.382 111 I CB -0.213 37.746 38.000 -0.068 0.000 1.060 111 I HN 0.259 nan 8.210 nan 0.000 0.418 112 L N 0.699 121.895 121.223 -0.046 0.000 2.072 112 L HA -0.148 4.192 4.340 0.000 0.000 0.205 112 L C 1.903 178.726 176.870 -0.079 0.000 1.079 112 L CA 1.949 56.757 54.840 -0.053 0.000 0.752 112 L CB -0.797 41.244 42.059 -0.030 0.000 0.906 112 L HN 0.119 nan 8.230 nan 0.000 0.436 113 D N -1.248 119.099 120.400 -0.089 0.000 2.117 113 D HA -0.209 4.431 4.640 0.000 0.000 0.197 113 D C 1.926 178.029 176.300 -0.328 0.000 0.987 113 D CA 1.719 55.589 54.000 -0.216 0.000 0.829 113 D CB -0.141 40.491 40.800 -0.280 0.000 0.961 113 D HN 0.434 nan 8.370 nan 0.000 0.460 114 Y N -1.236 119.016 120.300 -0.080 0.000 2.503 114 Y HA 0.184 4.734 4.550 0.000 0.000 0.278 114 Y C 1.352 177.188 175.900 -0.106 0.000 1.111 114 Y CA 0.068 58.135 58.100 -0.055 0.000 1.270 114 Y CB 0.684 39.179 38.460 0.059 0.000 1.063 114 Y HN -0.026 nan 8.280 nan 0.000 0.548 115 C N 1.913 121.172 119.300 -0.070 0.000 3.208 115 C HA 0.325 4.786 4.460 0.000 0.000 0.250 115 C C -1.727 173.208 174.990 -0.091 0.000 2.195 115 C CA -1.009 57.938 59.018 -0.119 0.000 1.303 115 C CB -0.531 26.978 27.740 -0.386 0.000 2.376 115 C HN 0.161 nan 8.230 nan 0.000 0.545 116 P HA 0.004 nan 4.420 nan 0.000 0.229 116 P C 1.391 178.673 177.300 -0.030 0.000 1.160 116 P CA 1.058 64.129 63.100 -0.047 0.000 0.777 116 P CB 0.279 31.952 31.700 -0.045 0.000 0.814 117 S N -1.392 114.295 115.700 -0.022 0.000 2.470 117 S HA 0.024 4.494 4.470 0.000 0.000 0.225 117 S C 1.071 175.668 174.600 -0.005 0.000 1.006 117 S CA 0.370 58.564 58.200 -0.010 0.000 0.934 117 S CB -0.559 62.639 63.200 -0.004 0.000 0.778 117 S HN 0.164 nan 8.310 nan 0.000 0.517 118 T N 2.700 117.247 114.554 -0.010 0.000 2.889 118 T HA 0.343 4.693 4.350 0.000 0.000 0.291 118 T C 0.050 174.751 174.700 0.002 0.000 0.995 118 T CA -0.880 61.221 62.100 0.002 0.000 1.092 118 T CB 0.439 69.309 68.868 0.005 0.000 0.954 118 T HN 0.432 nan 8.240 nan 0.000 0.506 119 R N 2.107 122.616 120.500 0.015 0.000 2.637 119 R HA 0.635 4.975 4.340 0.000 0.000 0.269 119 R C -1.093 175.220 176.300 0.023 0.000 1.089 119 R CA -0.784 55.326 56.100 0.016 0.000 1.177 119 R CB 0.380 30.691 30.300 0.019 0.000 1.091 119 R HN 0.318 nan 8.270 nan 0.000 0.540 120 V N 2.353 122.282 119.914 0.025 0.000 2.531 120 V HA 0.302 4.422 4.120 0.000 0.000 0.301 120 V C -0.872 175.243 176.094 0.036 0.000 1.034 120 V CA -0.972 61.349 62.300 0.035 0.000 0.865 120 V CB 1.566 33.413 31.823 0.039 0.000 0.995 120 V HN 0.472 nan 8.190 nan 0.000 0.424 121 L N 5.102 126.344 121.223 0.032 0.000 2.329 121 L HA 0.589 4.929 4.340 0.000 0.000 0.279 121 L C -0.474 176.427 176.870 0.051 0.000 1.014 121 L CA -0.389 54.465 54.840 0.022 0.000 0.814 121 L CB 1.536 43.577 42.059 -0.029 0.000 1.257 121 L HN 0.549 nan 8.230 nan 0.000 0.424 122 L N 4.961 126.248 121.223 0.107 0.000 2.264 122 L HA 0.566 4.906 4.340 0.000 0.000 0.289 122 L C -0.850 176.119 176.870 0.164 0.000 1.044 122 L CA 0.121 55.088 54.840 0.212 0.000 0.807 122 L CB 0.510 42.766 42.059 0.327 0.000 1.192 122 L HN 0.292 nan 8.230 nan 0.000 0.425 123 I N 5.350 125.968 120.570 0.081 0.000 2.382 123 I HA 0.409 4.579 4.170 0.000 0.000 0.286 123 I C 0.669 176.624 176.117 -0.269 0.000 1.002 123 I CA -0.455 60.762 61.300 -0.138 0.000 1.135 123 I CB 0.965 38.860 38.000 -0.175 0.000 1.288 123 I HN 0.689 nan 8.210 nan 0.000 0.448 124 G N 5.417 113.975 108.800 -0.404 0.000 2.353 124 G HA2 0.498 4.458 3.960 0.000 0.000 0.284 124 G HA3 0.498 4.458 3.960 0.000 0.000 0.284 124 G C -0.506 174.152 174.900 -0.403 0.000 1.172 124 G CA -0.113 44.574 45.100 -0.689 0.000 0.854 124 G HN 0.689 nan 8.290 nan 0.000 0.485 125 C N 1.038 120.105 119.300 -0.388 0.000 2.667 125 C HA 0.679 5.140 4.460 0.000 0.000 0.323 125 C C 0.377 175.308 174.990 -0.098 0.000 1.214 125 C CA -0.985 57.928 59.018 -0.175 0.000 1.721 125 C CB 1.596 29.259 27.740 -0.127 0.000 2.275 125 C HN 0.946 nan 8.230 nan 0.000 0.491 126 K N -0.327 120.061 120.400 -0.020 0.000 3.125 126 K HA -0.187 4.133 4.320 0.000 0.000 0.268 126 K C 0.901 177.518 176.600 0.028 0.000 1.078 126 K CA 0.780 57.082 56.287 0.025 0.000 0.775 126 K CB -2.049 30.465 32.500 0.024 0.000 1.253 126 K HN 1.049 nan 8.250 nan 0.000 0.486 127 T N -1.586 112.980 114.554 0.021 0.000 2.962 127 T HA -0.180 4.170 4.350 0.000 0.000 0.270 127 T C 1.562 176.288 174.700 0.044 0.000 1.088 127 T CA 1.395 63.517 62.100 0.036 0.000 1.127 127 T CB -0.225 68.662 68.868 0.032 0.000 0.883 127 T HN 0.484 nan 8.240 nan 0.000 0.493 128 D N 1.973 122.402 120.400 0.049 0.000 2.221 128 D HA -0.147 4.493 4.640 0.000 0.000 0.204 128 D C 1.889 178.228 176.300 0.065 0.000 0.982 128 D CA 0.751 54.787 54.000 0.060 0.000 0.857 128 D CB -0.513 40.348 40.800 0.101 0.000 0.934 128 D HN 0.429 nan 8.370 nan 0.000 0.475 129 L N -0.101 121.158 121.223 0.061 0.000 2.552 129 L HA 0.059 4.399 4.340 0.000 0.000 0.227 129 L C 2.651 179.550 176.870 0.049 0.000 1.146 129 L CA 0.110 54.981 54.840 0.052 0.000 0.858 129 L CB -0.183 41.902 42.059 0.044 0.000 0.969 129 L HN -0.091 nan 8.230 nan 0.000 0.451 130 R N -0.105 120.427 120.500 0.052 0.000 2.152 130 R HA -0.102 4.238 4.340 0.000 0.000 0.232 130 R C 1.619 177.944 176.300 0.041 0.000 1.117 130 R CA 1.744 57.874 56.100 0.051 0.000 0.981 130 R CB -0.279 30.055 30.300 0.056 0.000 0.870 130 R HN 0.408 nan 8.270 nan 0.000 0.451 131 T N -2.803 111.774 114.554 0.038 0.000 3.174 131 T HA 0.082 4.432 4.350 0.000 0.000 0.269 131 T C -0.350 174.370 174.700 0.034 0.000 1.017 131 T CA -0.570 61.549 62.100 0.032 0.000 0.899 131 T CB 0.168 69.051 68.868 0.026 0.000 1.077 131 T HN -0.083 nan 8.240 nan 0.000 0.552 132 D N 1.181 121.603 120.400 0.038 0.000 2.347 132 D HA 0.284 4.924 4.640 0.000 0.000 0.235 132 D C 1.173 177.490 176.300 0.029 0.000 1.149 132 D CA -0.741 53.281 54.000 0.037 0.000 0.850 132 D CB 0.992 41.815 40.800 0.039 0.000 1.061 132 D HN 0.010 nan 8.370 nan 0.000 0.487 133 L N 3.931 125.170 121.223 0.026 0.000 2.042 133 L HA -0.109 4.231 4.340 0.000 0.000 0.210 133 L C 2.046 178.928 176.870 0.020 0.000 1.076 133 L CA 1.959 56.812 54.840 0.022 0.000 0.749 133 L CB -0.985 41.086 42.059 0.019 0.000 0.893 133 L HN 0.564 nan 8.230 nan 0.000 0.432 134 S N -1.947 113.764 115.700 0.019 0.000 2.383 134 S HA -0.186 4.285 4.470 0.000 0.000 0.227 134 S C 1.906 176.516 174.600 0.016 0.000 1.026 134 S CA 1.753 59.962 58.200 0.015 0.000 0.981 134 S CB -0.472 62.736 63.200 0.013 0.000 0.818 134 S HN 0.643 nan 8.310 nan 0.000 0.472 135 T N 2.962 117.527 114.554 0.019 0.000 2.708 135 T HA 0.023 4.373 4.350 0.000 0.000 0.266 135 T C 1.732 176.447 174.700 0.024 0.000 1.037 135 T CA 1.598 63.710 62.100 0.021 0.000 1.146 135 T CB -0.438 68.445 68.868 0.026 0.000 0.865 135 T HN 0.352 nan 8.240 nan 0.000 0.435 136 L N 0.084 121.321 121.223 0.025 0.000 2.093 136 L HA -0.036 4.304 4.340 0.000 0.000 0.208 136 L C 2.712 179.594 176.870 0.021 0.000 1.085 136 L CA 1.157 56.012 54.840 0.025 0.000 0.755 136 L CB -0.563 41.511 42.059 0.025 0.000 0.904 136 L HN 0.298 nan 8.230 nan 0.000 0.435 137 M N -0.685 118.926 119.600 0.018 0.000 2.132 137 M HA -0.180 4.300 4.480 0.000 0.000 0.263 137 M C 2.443 178.752 176.300 0.015 0.000 1.065 137 M CA 1.621 56.930 55.300 0.015 0.000 1.122 137 M CB -0.277 32.332 32.600 0.014 0.000 1.365 137 M HN 0.102 nan 8.290 nan 0.000 0.411 138 E N 0.620 120.829 120.200 0.015 0.000 2.072 138 E HA -0.116 4.234 4.350 0.000 0.000 0.191 138 E C 1.986 178.596 176.600 0.016 0.000 0.985 138 E CA 0.965 57.374 56.400 0.015 0.000 0.801 138 E CB -0.736 28.973 29.700 0.014 0.000 0.750 138 E HN 0.537 nan 8.360 nan 0.000 0.452 139 L N 1.120 122.355 121.223 0.020 0.000 2.012 139 L HA -0.183 4.157 4.340 0.000 0.000 0.210 139 L C 2.821 179.703 176.870 0.019 0.000 1.073 139 L CA 1.808 56.661 54.840 0.022 0.000 0.748 139 L CB -0.658 41.417 42.059 0.027 0.000 0.891 139 L HN 0.380 nan 8.230 nan 0.000 0.431 140 S N -1.123 114.587 115.700 0.018 0.000 2.447 140 S HA -0.232 4.238 4.470 0.000 0.000 0.233 140 S C 2.085 176.692 174.600 0.013 0.000 1.006 140 S CA 1.193 59.402 58.200 0.015 0.000 0.957 140 S CB -0.813 62.396 63.200 0.015 0.000 0.773 140 S HN 0.672 nan 8.310 nan 0.000 0.507 141 H N -0.453 118.624 119.070 0.012 0.000 2.495 141 H HA 0.255 4.811 4.556 0.000 0.000 0.287 141 H C 1.462 176.796 175.328 0.010 0.000 1.033 141 H CA 0.863 56.917 56.048 0.011 0.000 1.307 141 H CB -1.064 28.704 29.762 0.010 0.000 1.401 141 H HN 0.804 nan 8.280 nan 0.000 0.555 142 Q N 0.742 120.549 119.800 0.012 0.000 2.212 142 Q HA 0.250 4.590 4.340 0.000 0.000 0.213 142 Q C 0.026 176.033 176.000 0.010 0.000 0.874 142 Q CA -0.244 55.565 55.803 0.011 0.000 0.965 142 Q CB 0.287 29.032 28.738 0.013 0.000 1.074 142 Q HN 0.496 nan 8.270 nan 0.000 0.473 143 K N 0.587 120.993 120.400 0.010 0.000 3.003 143 K HA -0.264 4.057 4.320 0.000 0.000 0.257 143 K C -0.390 176.216 176.600 0.011 0.000 0.958 143 K CA 0.828 57.120 56.287 0.010 0.000 0.707 143 K CB -1.269 31.235 32.500 0.007 0.000 1.279 143 K HN 0.446 nan 8.250 nan 0.000 0.479 144 Q N -1.095 118.714 119.800 0.014 0.000 2.378 144 Q HA 0.773 5.114 4.340 0.000 0.000 0.276 144 Q C -0.821 175.192 176.000 0.022 0.000 1.083 144 Q CA -0.518 55.296 55.803 0.017 0.000 0.856 144 Q CB 2.286 31.036 28.738 0.020 0.000 1.383 144 Q HN 0.368 nan 8.270 nan 0.000 0.458 145 A N 1.071 123.906 122.820 0.026 0.000 2.539 145 A HA 0.775 5.095 4.320 0.000 0.000 0.296 145 A C -2.690 174.922 177.584 0.046 0.000 1.073 145 A CA -1.591 50.466 52.037 0.033 0.000 0.700 145 A CB 0.949 19.967 19.000 0.030 0.000 1.296 145 A HN 0.470 nan 8.150 nan 0.000 0.405 146 P HA 0.191 nan 4.420 nan 0.000 0.267 146 P C -0.226 177.130 177.300 0.093 0.000 1.200 146 P CA -0.159 62.988 63.100 0.079 0.000 0.772 146 P CB 0.188 31.935 31.700 0.078 0.000 0.855 147 I N 1.194 121.844 120.570 0.135 0.000 2.710 147 I HA -0.019 4.151 4.170 0.000 0.000 0.286 147 I C 1.312 177.517 176.117 0.148 0.000 1.181 147 I CA 0.498 61.884 61.300 0.144 0.000 1.430 147 I CB -0.650 37.510 38.000 0.268 0.000 1.367 147 I HN 0.421 nan 8.210 nan 0.000 0.577 148 S N 6.008 121.769 115.700 0.102 0.000 2.730 148 S HA 0.246 4.716 4.470 0.000 0.000 0.284 148 S C 0.954 175.646 174.600 0.154 0.000 1.153 148 S CA -0.452 57.826 58.200 0.129 0.000 0.995 148 S CB 1.066 64.323 63.200 0.095 0.000 1.058 148 S HN 0.575 nan 8.310 nan 0.000 0.552 149 Y N 0.913 121.278 120.300 0.108 0.000 2.145 149 Y HA -0.066 4.485 4.550 0.000 0.000 0.286 149 Y C 2.377 178.304 175.900 0.046 0.000 1.145 149 Y CA 2.223 60.430 58.100 0.178 0.000 1.148 149 Y CB -0.326 38.238 38.460 0.173 0.000 0.981 149 Y HN 0.736 nan 8.280 nan 0.000 0.507 150 E N 0.134 120.341 120.200 0.013 0.000 2.152 150 E HA -0.205 4.145 4.350 0.000 0.000 0.192 150 E C 2.103 178.586 176.600 -0.195 0.000 0.983 150 E CA 1.178 57.511 56.400 -0.113 0.000 0.818 150 E CB -0.245 29.477 29.700 0.038 0.000 0.758 150 E HN 0.696 nan 8.360 nan 0.000 0.467 151 Q N -0.177 119.535 119.800 -0.145 0.000 2.135 151 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 151 Q C 2.188 177.990 176.000 -0.331 0.000 0.981 151 Q CA 1.371 57.069 55.803 -0.175 0.000 0.856 151 Q CB -0.267 28.412 28.738 -0.098 0.000 0.902 151 Q HN 0.286 nan 8.270 nan 0.000 0.425 152 G N 0.003 108.467 108.800 -0.559 0.000 2.408 152 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 152 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 152 G C 1.432 175.650 174.900 -1.137 0.000 1.150 152 G CA 0.829 45.215 45.100 -1.190 0.000 0.776 152 G HN 0.368 nan 8.290 nan 0.000 0.542 153 C N 0.891 119.715 119.300 -0.793 0.000 2.440 153 C HA 0.218 4.678 4.460 0.000 0.000 0.278 153 C C 3.501 178.355 174.990 -0.227 0.000 1.295 153 C CA 0.747 59.541 59.018 -0.374 0.000 1.738 153 C CB -0.866 26.698 27.740 -0.294 0.000 1.987 153 C HN 0.555 nan 8.230 nan 0.000 0.492 154 A N 0.604 123.288 122.820 -0.226 0.000 1.898 154 A HA -0.062 4.258 4.320 0.000 0.000 0.216 154 A C 2.009 179.508 177.584 -0.140 0.000 1.181 154 A CA 1.411 53.360 52.037 -0.146 0.000 0.620 154 A CB -0.559 18.365 19.000 -0.126 0.000 0.819 154 A HN 0.572 nan 8.150 nan 0.000 0.442 155 I N -0.085 120.369 120.570 -0.193 0.000 2.179 155 I HA -0.295 3.875 4.170 0.000 0.000 0.242 155 I C 3.001 179.051 176.117 -0.112 0.000 1.088 155 I CA 0.995 62.190 61.300 -0.174 0.000 1.357 155 I CB -0.441 37.400 38.000 -0.265 0.000 1.051 155 I HN 0.363 nan 8.210 nan 0.000 0.409 156 A N 1.302 124.062 122.820 -0.101 0.000 1.859 156 A HA -0.354 3.966 4.320 0.000 0.000 0.217 156 A C 2.652 180.227 177.584 -0.015 0.000 1.198 156 A CA 3.300 55.332 52.037 -0.009 0.000 0.629 156 A CB -1.223 17.804 19.000 0.046 0.000 0.830 156 A HN 0.379 nan 8.150 nan 0.000 0.446 157 K N -0.240 120.139 120.400 -0.034 0.000 2.044 157 K HA -0.255 4.065 4.320 0.000 0.000 0.210 157 K C 2.137 178.721 176.600 -0.026 0.000 1.049 157 K CA 2.294 58.566 56.287 -0.026 0.000 0.927 157 K CB -1.056 31.424 32.500 -0.034 0.000 0.713 157 K HN 0.830 nan 8.250 nan 0.000 0.443 158 Q N -0.321 119.456 119.800 -0.040 0.000 2.224 158 Q HA 0.023 4.364 4.340 0.000 0.000 0.203 158 Q C 1.777 177.762 176.000 -0.025 0.000 0.970 158 Q CA 1.152 56.933 55.803 -0.036 0.000 0.865 158 Q CB -0.099 28.608 28.738 -0.051 0.000 0.922 158 Q HN 0.611 nan 8.270 nan 0.000 0.445 159 L N -0.094 121.117 121.223 -0.019 0.000 2.592 159 L HA 0.289 4.629 4.340 0.000 0.000 0.227 159 L C 0.858 177.734 176.870 0.011 0.000 1.127 159 L CA 0.212 55.052 54.840 0.001 0.000 0.884 159 L CB 0.102 42.170 42.059 0.014 0.000 1.065 159 L HN 0.469 nan 8.230 nan 0.000 0.457 160 G N 1.362 110.165 108.800 0.004 0.000 2.314 160 G HA2 -0.226 3.734 3.960 0.000 0.000 0.292 160 G HA3 -0.226 3.734 3.960 0.000 0.000 0.292 160 G C 0.195 175.105 174.900 0.018 0.000 1.059 160 G CA 0.281 45.386 45.100 0.008 0.000 0.982 160 G HN 0.486 nan 8.290 nan 0.000 0.505 161 A N -0.626 122.210 122.820 0.026 0.000 2.306 161 A HA 0.786 5.106 4.320 0.000 0.000 0.314 161 A C 1.145 178.750 177.584 0.034 0.000 1.164 161 A CA 0.406 52.466 52.037 0.038 0.000 0.822 161 A CB 0.692 19.729 19.000 0.061 0.000 1.130 161 A HN 0.392 nan 8.150 nan 0.000 0.496 162 E N 0.474 120.693 120.200 0.031 0.000 2.049 162 E HA -0.169 4.181 4.350 0.000 0.000 0.198 162 E C 0.228 176.849 176.600 0.035 0.000 1.007 162 E CA 1.675 58.091 56.400 0.027 0.000 0.809 162 E CB 0.081 29.794 29.700 0.022 0.000 0.749 162 E HN 0.659 nan 8.360 nan 0.000 0.450 163 I N -1.428 119.169 120.570 0.046 0.000 2.913 163 I HA 0.206 4.376 4.170 0.000 0.000 0.302 163 I C -1.717 174.466 176.117 0.110 0.000 1.246 163 I CA -1.025 60.312 61.300 0.062 0.000 1.010 163 I CB 1.951 39.971 38.000 0.034 0.000 1.259 163 I HN -0.133 nan 8.210 nan 0.000 0.434 164 Y N 6.667 126.953 120.300 -0.023 0.000 2.330 164 Y HA 0.764 5.315 4.550 0.000 0.000 0.336 164 Y C -1.617 174.284 175.900 0.002 0.000 1.036 164 Y CA -0.563 57.521 58.100 -0.027 0.000 1.125 164 Y CB 1.090 39.491 38.460 -0.098 0.000 1.194 164 Y HN 0.383 nan 8.280 nan 0.000 0.469 165 L N 5.815 126.667 121.223 -0.618 0.000 2.371 165 L HA 0.625 4.965 4.340 0.000 0.000 0.262 165 L C -1.197 175.214 176.870 -0.765 0.000 1.006 165 L CA -0.961 53.550 54.840 -0.548 0.000 0.818 165 L CB 2.610 44.502 42.059 -0.278 0.000 1.354 165 L HN 0.728 nan 8.230 nan 0.000 0.415 166 E N 0.500 120.424 120.200 -0.459 0.000 2.413 166 E HA 0.869 5.219 4.350 0.000 0.000 0.277 166 E C -1.005 175.509 176.600 -0.144 0.000 0.958 166 E CA -0.958 55.252 56.400 -0.317 0.000 0.779 166 E CB 2.774 32.350 29.700 -0.205 0.000 1.278 166 E HN 0.645 nan 8.360 nan 0.000 0.456 167 G N 0.027 108.764 108.800 -0.104 0.000 2.619 167 G HA2 0.496 4.456 3.960 0.000 0.000 0.305 167 G HA3 0.496 4.456 3.960 0.000 0.000 0.305 167 G C -1.546 173.341 174.900 -0.023 0.000 1.330 167 G CA -0.358 44.714 45.100 -0.047 0.000 0.789 167 G HN 0.551 nan 8.290 nan 0.000 0.487 168 S N -1.035 114.664 115.700 -0.001 0.000 2.779 168 S HA 0.565 5.036 4.470 0.000 0.000 0.293 168 S C 1.012 175.632 174.600 0.033 0.000 1.150 168 S CA 0.629 58.843 58.200 0.023 0.000 1.057 168 S CB 1.125 64.335 63.200 0.017 0.000 1.021 168 S HN 1.699 nan 8.310 nan 0.000 0.485 169 A N 4.333 127.204 122.820 0.085 0.000 2.067 169 A HA 0.100 4.420 4.320 0.000 0.000 0.219 169 A C 1.471 179.072 177.584 0.028 0.000 1.158 169 A CA 1.024 53.136 52.037 0.125 0.000 0.661 169 A CB -0.633 18.510 19.000 0.239 0.000 0.801 169 A HN 0.942 nan 8.150 nan 0.000 0.452 170 F N 0.780 120.553 119.950 -0.295 0.000 2.219 170 F HA -0.079 4.448 4.527 0.000 0.000 0.294 170 F C 2.463 178.035 175.800 -0.379 0.000 1.086 170 F CA 1.781 59.351 58.000 -0.717 0.000 1.330 170 F CB 0.275 38.901 39.000 -0.623 0.000 1.047 170 F HN 0.297 nan 8.300 nan 0.000 0.495 171 T N -3.750 110.605 114.554 -0.332 0.000 3.001 171 T HA 0.178 4.529 4.350 0.000 0.000 0.251 171 T C 0.591 175.172 174.700 -0.199 0.000 1.040 171 T CA 0.325 62.207 62.100 -0.364 0.000 0.985 171 T CB 0.191 68.915 68.868 -0.240 0.000 1.011 171 T HN 0.072 nan 8.240 nan 0.000 0.509 172 S N 0.854 116.483 115.700 -0.118 0.000 2.381 172 S HA 0.262 4.733 4.470 0.000 0.000 0.193 172 S C 0.581 175.180 174.600 -0.002 0.000 1.287 172 S CA -0.582 57.582 58.200 -0.060 0.000 1.199 172 S CB 0.951 64.125 63.200 -0.043 0.000 1.214 172 S HN 0.443 nan 8.310 nan 0.000 0.444 173 E N 3.354 123.562 120.200 0.014 0.000 2.114 173 E HA -0.247 4.103 4.350 0.000 0.000 0.199 173 E C 1.464 178.197 176.600 0.222 0.000 1.008 173 E CA 1.590 58.061 56.400 0.118 0.000 0.810 173 E CB -0.000 29.759 29.700 0.098 0.000 0.739 173 E HN 0.668 nan 8.360 nan 0.000 0.456 174 K N 0.051 120.504 120.400 0.087 0.000 2.103 174 K HA -0.162 4.158 4.320 0.000 0.000 0.207 174 K C 2.464 179.121 176.600 0.095 0.000 1.048 174 K CA 1.649 57.972 56.287 0.059 0.000 0.930 174 K CB -0.153 32.341 32.500 -0.011 0.000 0.716 174 K HN 0.219 nan 8.250 nan 0.000 0.444 175 S N 0.684 116.422 115.700 0.063 0.000 2.387 175 S HA -0.079 4.391 4.470 0.000 0.000 0.226 175 S C 1.946 176.584 174.600 0.064 0.000 1.026 175 S CA 0.652 58.875 58.200 0.038 0.000 0.972 175 S CB -0.222 62.979 63.200 0.002 0.000 0.814 175 S HN 0.041 nan 8.310 nan 0.000 0.477 176 I N 2.588 123.214 120.570 0.094 0.000 2.226 176 I HA -0.102 4.068 4.170 0.000 0.000 0.245 176 I C 2.439 178.653 176.117 0.161 0.000 1.100 176 I CA 1.472 62.841 61.300 0.114 0.000 1.374 176 I CB -1.970 36.066 38.000 0.060 0.000 1.057 176 I HN 0.359 nan 8.210 nan 0.000 0.413 177 H N -0.286 118.848 119.070 0.108 0.000 2.387 177 H HA -0.102 4.454 4.556 0.000 0.000 0.299 177 H C 2.583 177.975 175.328 0.107 0.000 1.099 177 H CA 1.822 57.932 56.048 0.104 0.000 1.315 177 H CB -0.123 29.663 29.762 0.039 0.000 1.380 177 H HN 0.154 nan 8.280 nan 0.000 0.513 178 S N -0.468 115.335 115.700 0.172 0.000 2.368 178 S HA -0.095 4.375 4.470 0.000 0.000 0.224 178 S C 2.135 176.752 174.600 0.029 0.000 1.029 178 S CA 0.897 59.146 58.200 0.082 0.000 0.988 178 S CB -0.218 63.005 63.200 0.039 0.000 0.838 178 S HN 0.286 nan 8.310 nan 0.000 0.462 179 I N 0.218 120.781 120.570 -0.011 0.000 2.151 179 I HA -0.220 3.950 4.170 0.000 0.000 0.243 179 I C 1.775 177.746 176.117 -0.243 0.000 1.080 179 I CA 1.581 62.777 61.300 -0.173 0.000 1.339 179 I CB -0.400 37.425 38.000 -0.293 0.000 1.039 179 I HN 0.295 nan 8.210 nan 0.000 0.409 180 F N 0.166 120.094 119.950 -0.036 0.000 2.367 180 F HA -0.050 4.477 4.527 0.000 0.000 0.298 180 F C 2.636 178.435 175.800 -0.002 0.000 1.094 180 F CA 0.896 58.879 58.000 -0.028 0.000 1.409 180 F CB -0.375 38.590 39.000 -0.060 0.000 1.064 180 F HN -0.102 nan 8.300 nan 0.000 0.528 181 R N -0.042 120.548 120.500 0.149 0.000 2.115 181 R HA -0.111 4.229 4.340 0.000 0.000 0.230 181 R C 1.827 178.157 176.300 0.051 0.000 1.111 181 R CA 1.794 57.953 56.100 0.099 0.000 0.976 181 R CB -0.349 30.006 30.300 0.091 0.000 0.870 181 R HN 0.169 nan 8.270 nan 0.000 0.445 182 T N 0.354 114.917 114.554 0.016 0.000 2.812 182 T HA 0.001 4.351 4.350 0.000 0.000 0.264 182 T C 1.832 176.522 174.700 -0.017 0.000 1.042 182 T CA 1.054 63.149 62.100 -0.007 0.000 1.140 182 T CB -0.198 68.652 68.868 -0.029 0.000 0.870 182 T HN 0.383 nan 8.240 nan 0.000 0.445 183 A N 1.807 124.596 122.820 -0.053 0.000 1.908 183 A HA -0.144 4.176 4.320 0.000 0.000 0.218 183 A C 2.591 180.191 177.584 0.027 0.000 1.181 183 A CA 2.118 54.130 52.037 -0.042 0.000 0.627 183 A CB -1.012 17.916 19.000 -0.119 0.000 0.818 183 A HN 0.451 nan 8.150 nan 0.000 0.445 184 S N 0.023 115.759 115.700 0.061 0.000 2.359 184 S HA -0.274 4.196 4.470 0.000 0.000 0.224 184 S C 2.099 176.729 174.600 0.049 0.000 1.035 184 S CA 2.074 60.316 58.200 0.071 0.000 1.018 184 S CB -0.620 62.630 63.200 0.083 0.000 0.876 184 S HN 0.828 nan 8.310 nan 0.000 0.448 185 M N 0.815 120.439 119.600 0.039 0.000 2.159 185 M HA -0.001 4.479 4.480 0.000 0.000 0.263 185 M C 1.840 178.156 176.300 0.027 0.000 1.063 185 M CA 1.611 56.930 55.300 0.031 0.000 1.110 185 M CB -0.544 32.071 32.600 0.026 0.000 1.374 185 M HN 0.151 nan 8.290 nan 0.000 0.411 186 L N 0.178 121.415 121.223 0.023 0.000 2.072 186 L HA -0.133 4.207 4.340 0.000 0.000 0.205 186 L C 2.470 179.356 176.870 0.026 0.000 1.079 186 L CA 0.979 55.831 54.840 0.020 0.000 0.752 186 L CB -0.642 41.424 42.059 0.012 0.000 0.906 186 L HN 0.529 nan 8.230 nan 0.000 0.436 187 C N -0.387 118.934 119.300 0.034 0.000 2.472 187 C HA 0.219 4.679 4.460 0.000 0.000 0.278 187 C C 1.120 176.133 174.990 0.039 0.000 1.447 187 C CA 0.152 59.195 59.018 0.040 0.000 1.773 187 C CB -1.689 26.083 27.740 0.054 0.000 1.793 187 C HN 0.327 nan 8.230 nan 0.000 0.544 188 L N 0.000 121.244 121.223 0.036 0.000 2.949 188 L HA 0.000 4.340 4.340 0.000 0.000 0.249 188 L CA 0.000 54.859 54.840 0.032 0.000 0.813 188 L CB 0.000 42.080 42.059 0.035 0.000 0.961 188 L HN 0.000 nan 8.230 nan 0.000 0.502