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 1lf8_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMAEAEGES LESWLNKATN PSNRQEDWEY IIGFCDQINK ELEGPQIAVR DATA SEQUENCE LLAHKIQSPQ EWEALQALTV LEACMKNCGR RFHNEVGKFR FLNELIKVVS DATA SEQUENCE PKYLGDRVSE KVKTKVIELL YSWTMALPEE AKIKDAYHML KRQGIVQSDP DATA SEQUENCE PIPVDRTLI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 -1 G C 0.000 174.903 174.900 0.005 0.000 0.946 -1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 0 S N -0.159 115.543 115.700 0.004 0.000 2.481 0 S HA -0.054 4.412 4.470 -0.007 0.000 0.231 0 S C 2.346 176.954 174.600 0.013 0.000 0.996 0 S CA 1.965 60.169 58.200 0.007 0.000 0.942 0 S CB -0.391 62.811 63.200 0.003 0.000 0.768 0 S HN 0.476 nan 8.310 nan 0.000 0.520 1 M N 1.846 121.454 119.600 0.014 0.000 2.213 1 M HA 0.095 4.571 4.480 -0.007 0.000 0.263 1 M C 1.597 177.908 176.300 0.019 0.000 1.062 1 M CA 1.805 57.117 55.300 0.020 0.000 1.105 1 M CB -0.621 31.989 32.600 0.016 0.000 1.385 1 M HN 0.224 nan 8.290 nan 0.000 0.417 2 A N -1.338 121.489 122.820 0.013 0.000 2.251 2 A HA 0.197 4.513 4.320 -0.007 0.000 0.209 2 A C 0.986 178.578 177.584 0.013 0.000 1.187 2 A CA 0.087 52.130 52.037 0.010 0.000 0.823 2 A CB -0.426 18.578 19.000 0.006 0.000 0.846 2 A HN 0.485 nan 8.150 nan 0.000 0.486 3 E N -1.151 119.058 120.200 0.015 0.000 2.790 3 E HA 0.639 4.984 4.350 -0.007 0.000 0.256 3 E C 1.436 178.049 176.600 0.023 0.000 1.246 3 E CA 0.469 56.878 56.400 0.016 0.000 1.041 3 E CB 0.436 30.143 29.700 0.013 0.000 1.272 3 E HN 0.086 nan 8.360 nan 0.000 0.603 4 A N 0.100 122.934 122.820 0.023 0.000 2.019 4 A HA -0.200 4.116 4.320 -0.007 0.000 0.219 4 A C 1.953 179.563 177.584 0.044 0.000 1.164 4 A CA 2.023 54.078 52.037 0.031 0.000 0.644 4 A CB -0.614 18.402 19.000 0.028 0.000 0.805 4 A HN 0.680 nan 8.150 nan 0.000 0.449 5 E N -0.398 119.824 120.200 0.038 0.000 2.031 5 E HA -0.114 4.232 4.350 -0.007 0.000 0.193 5 E C 2.097 178.734 176.600 0.061 0.000 0.994 5 E CA 1.146 57.572 56.400 0.043 0.000 0.800 5 E CB -0.479 29.234 29.700 0.022 0.000 0.752 5 E HN 0.468 nan 8.360 nan 0.000 0.447 6 G N 0.403 109.234 108.800 0.053 0.000 2.422 6 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.218 6 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.218 6 G C 1.301 176.251 174.900 0.084 0.000 1.146 6 G CA 0.928 46.069 45.100 0.067 0.000 0.769 6 G HN 0.325 nan 8.290 nan 0.000 0.547 7 E N 0.179 120.419 120.200 0.066 0.000 2.051 7 E HA -0.115 4.231 4.350 -0.007 0.000 0.192 7 E C 2.714 179.369 176.600 0.090 0.000 0.991 7 E CA 1.132 57.569 56.400 0.061 0.000 0.799 7 E CB -0.162 29.561 29.700 0.039 0.000 0.748 7 E HN 0.410 nan 8.360 nan 0.000 0.449 8 S N 0.523 116.295 115.700 0.121 0.000 2.348 8 S HA -0.128 4.338 4.470 -0.007 0.000 0.221 8 S C 2.022 176.829 174.600 0.345 0.000 1.033 8 S CA 0.835 59.155 58.200 0.200 0.000 1.010 8 S CB -0.227 63.102 63.200 0.215 0.000 0.891 8 S HN 0.161 nan 8.310 nan 0.000 0.442 9 L N 1.014 122.414 121.223 0.295 0.000 2.012 9 L HA -0.130 4.205 4.340 -0.007 0.000 0.210 9 L C 2.841 179.970 176.870 0.433 0.000 1.073 9 L CA 2.003 57.079 54.840 0.393 0.000 0.748 9 L CB -0.596 41.619 42.059 0.260 0.000 0.891 9 L HN 0.391 nan 8.230 nan 0.000 0.431 10 E N -0.396 119.952 120.200 0.246 0.000 2.106 10 E HA -0.212 4.134 4.350 -0.007 0.000 0.192 10 E C 2.257 178.906 176.600 0.082 0.000 0.984 10 E CA 1.511 57.996 56.400 0.141 0.000 0.806 10 E CB -0.145 29.608 29.700 0.088 0.000 0.750 10 E HN 0.245 nan 8.360 nan 0.000 0.458 11 S N -1.213 114.536 115.700 0.082 0.000 2.382 11 S HA -0.135 4.331 4.470 -0.007 0.000 0.228 11 S C 1.653 176.207 174.600 -0.077 0.000 1.027 11 S CA 1.343 59.523 58.200 -0.033 0.000 0.991 11 S CB -0.481 62.672 63.200 -0.078 0.000 0.823 11 S HN 0.550 nan 8.310 nan 0.000 0.469 12 W N 0.774 122.072 121.300 -0.004 0.000 2.409 12 W HA 0.099 4.755 4.660 -0.007 0.000 0.299 12 W C 2.058 178.491 176.519 -0.143 0.000 1.203 12 W CA 0.278 57.622 57.345 -0.003 0.000 1.298 12 W CB -0.488 29.108 29.460 0.226 0.000 1.127 12 W HN 0.302 nan 8.180 nan 0.000 0.528 13 L N 0.959 122.180 121.223 -0.003 0.000 2.201 13 L HA -0.166 4.170 4.340 -0.007 0.000 0.212 13 L C 1.684 178.405 176.870 -0.249 0.000 1.105 13 L CA 1.780 56.377 54.840 -0.405 0.000 0.775 13 L CB -0.965 40.771 42.059 -0.540 0.000 0.913 13 L HN -0.103 nan 8.230 nan 0.000 0.440 14 N N -0.179 118.422 118.700 -0.166 0.000 2.142 14 N HA -0.161 4.575 4.740 -0.007 0.000 0.186 14 N C 1.723 177.100 175.510 -0.222 0.000 1.023 14 N CA 1.378 54.327 53.050 -0.168 0.000 0.852 14 N CB -0.055 38.347 38.487 -0.141 0.000 0.998 14 N HN 0.342 nan 8.380 nan 0.000 0.424 15 K N 0.053 120.265 120.400 -0.312 0.000 2.057 15 K HA 0.062 4.378 4.320 -0.007 0.000 0.206 15 K C 1.774 178.221 176.600 -0.255 0.000 1.050 15 K CA 1.228 57.213 56.287 -0.502 0.000 0.935 15 K CB -0.080 31.716 32.500 -1.173 0.000 0.715 15 K HN 0.130 nan 8.250 nan 0.000 0.439 16 A N 0.862 123.595 122.820 -0.145 0.000 2.167 16 A HA -0.059 4.256 4.320 -0.007 0.000 0.214 16 A C 1.676 179.129 177.584 -0.218 0.000 1.151 16 A CA 1.486 53.478 52.037 -0.075 0.000 0.735 16 A CB -0.310 18.640 19.000 -0.082 0.000 0.802 16 A HN 0.415 nan 8.150 nan 0.000 0.467 17 T N -3.687 110.715 114.554 -0.252 0.000 3.209 17 T HA 0.146 4.492 4.350 -0.007 0.000 0.295 17 T C 0.212 174.737 174.700 -0.293 0.000 0.977 17 T CA -0.247 61.657 62.100 -0.326 0.000 0.922 17 T CB -0.611 68.081 68.868 -0.294 0.000 1.152 17 T HN 0.201 nan 8.240 nan 0.000 0.527 18 N N 3.572 122.151 118.700 -0.203 0.000 2.374 18 N HA 0.078 4.814 4.740 -0.007 0.000 0.269 18 N C -1.860 173.594 175.510 -0.093 0.000 1.310 18 N CA -1.556 51.419 53.050 -0.124 0.000 0.877 18 N CB 1.268 39.708 38.487 -0.080 0.000 1.096 18 N HN 0.065 nan 8.380 nan 0.000 0.484 19 P HA -0.041 nan 4.420 nan 0.000 0.226 19 P C 0.763 178.227 177.300 0.273 0.000 1.146 19 P CA 0.844 64.025 63.100 0.135 0.000 0.773 19 P CB 0.328 32.092 31.700 0.105 0.000 0.772 20 S N -1.399 114.393 115.700 0.153 0.000 2.414 20 S HA -0.010 4.456 4.470 -0.007 0.000 0.227 20 S C 0.773 175.492 174.600 0.198 0.000 1.022 20 S CA 0.078 58.364 58.200 0.143 0.000 0.958 20 S CB -0.997 62.249 63.200 0.077 0.000 0.797 20 S HN 0.340 nan 8.310 nan 0.000 0.493 21 N N 1.372 120.215 118.700 0.240 0.000 2.219 21 N HA -0.054 4.682 4.740 -0.007 0.000 0.263 21 N C 0.818 176.554 175.510 0.377 0.000 1.269 21 N CA 0.109 53.330 53.050 0.285 0.000 0.831 21 N CB 0.398 39.038 38.487 0.254 0.000 1.059 21 N HN 0.277 nan 8.380 nan 0.000 0.475 22 R N 0.947 121.571 120.500 0.206 0.000 2.200 22 R HA -0.028 4.308 4.340 -0.007 0.000 0.208 22 R C 0.380 176.740 176.300 0.101 0.000 1.033 22 R CA 0.833 56.986 56.100 0.089 0.000 1.000 22 R CB 0.074 30.402 30.300 0.046 0.000 0.906 22 R HN 0.674 nan 8.270 nan 0.000 0.462 23 Q N -0.085 119.873 119.800 0.264 0.000 2.782 23 Q HA 0.168 4.504 4.340 -0.007 0.000 0.308 23 Q C -1.480 174.702 176.000 0.304 0.000 0.883 23 Q CA -0.807 55.190 55.803 0.323 0.000 0.755 23 Q CB 0.525 29.363 28.738 0.168 0.000 1.454 23 Q HN -0.197 nan 8.270 nan 0.000 0.452 24 E N 1.599 121.917 120.200 0.198 0.000 2.502 24 E HA 0.120 4.466 4.350 -0.007 0.000 0.261 24 E C -0.669 175.805 176.600 -0.210 0.000 0.974 24 E CA 0.743 57.045 56.400 -0.163 0.000 0.936 24 E CB 0.250 29.713 29.700 -0.395 0.000 0.926 24 E HN 0.422 nan 8.360 nan 0.000 0.459 25 D N 3.198 123.438 120.400 -0.267 0.000 2.479 25 D HA 0.085 4.721 4.640 -0.007 0.000 0.247 25 D C -0.184 175.999 176.300 -0.194 0.000 1.119 25 D CA -0.529 53.395 54.000 -0.128 0.000 0.922 25 D CB -0.126 40.686 40.800 0.020 0.000 1.014 25 D HN 0.503 nan 8.370 nan 0.000 0.510 26 W N 1.817 123.130 121.300 0.022 0.000 2.387 26 W HA -0.096 4.560 4.660 -0.007 0.000 0.272 26 W C 2.018 178.539 176.519 0.002 0.000 1.224 26 W CA 0.072 57.429 57.345 0.021 0.000 1.210 26 W CB 0.204 29.672 29.460 0.013 0.000 1.125 26 W HN 0.373 nan 8.180 nan 0.000 0.572 27 E N -0.636 119.611 120.200 0.078 0.000 2.110 27 E HA -0.205 4.141 4.350 -0.007 0.000 0.193 27 E C 1.660 178.294 176.600 0.057 0.000 0.988 27 E CA 1.429 57.811 56.400 -0.030 0.000 0.804 27 E CB -0.564 28.978 29.700 -0.262 0.000 0.745 27 E HN 0.432 nan 8.360 nan 0.000 0.458 28 Y N 0.013 120.428 120.300 0.190 0.000 2.347 28 Y HA 0.110 4.656 4.550 -0.007 0.000 0.294 28 Y C 2.275 178.291 175.900 0.194 0.000 1.117 28 Y CA -0.144 58.121 58.100 0.276 0.000 1.184 28 Y CB -0.433 38.138 38.460 0.184 0.000 1.047 28 Y HN -0.050 nan 8.280 nan 0.000 0.546 29 I N -0.341 120.352 120.570 0.206 0.000 2.163 29 I HA -0.297 3.869 4.170 -0.007 0.000 0.243 29 I C 1.831 178.063 176.117 0.192 0.000 1.085 29 I CA 1.266 62.631 61.300 0.108 0.000 1.347 29 I CB -0.339 37.583 38.000 -0.131 0.000 1.044 29 I HN 0.131 nan 8.210 nan 0.000 0.408 30 I N 0.854 121.552 120.570 0.213 0.000 2.439 30 I HA -0.102 4.064 4.170 -0.007 0.000 0.251 30 I C 2.676 178.801 176.117 0.013 0.000 1.139 30 I CA 1.374 62.754 61.300 0.133 0.000 1.438 30 I CB -1.950 36.138 38.000 0.146 0.000 1.085 30 I HN 0.225 nan 8.210 nan 0.000 0.427 31 G N 0.524 109.347 108.800 0.040 0.000 2.422 31 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.218 31 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.218 31 G C 1.665 176.247 174.900 -0.530 0.000 1.146 31 G CA 0.290 45.246 45.100 -0.240 0.000 0.769 31 G HN 0.306 nan 8.290 nan 0.000 0.547 32 F N 1.339 121.101 119.950 -0.313 0.000 2.113 32 F HA -0.074 4.448 4.527 -0.007 0.000 0.297 32 F C 2.699 178.322 175.800 -0.295 0.000 1.103 32 F CA 0.953 58.778 58.000 -0.291 0.000 1.248 32 F CB -0.643 38.326 39.000 -0.051 0.000 0.999 32 F HN 0.195 nan 8.300 nan 0.000 0.475 33 C N 0.908 120.071 119.300 -0.228 0.000 2.413 33 C HA -0.221 4.235 4.460 -0.007 0.000 0.276 33 C C 2.526 177.293 174.990 -0.371 0.000 1.236 33 C CA 1.497 60.311 59.018 -0.341 0.000 1.735 33 C CB -1.155 26.480 27.740 -0.175 0.000 2.031 33 C HN 0.502 nan 8.230 nan 0.000 0.474 34 D N 0.036 120.246 120.400 -0.317 0.000 2.178 34 D HA -0.117 4.519 4.640 -0.007 0.000 0.201 34 D C 2.326 178.421 176.300 -0.341 0.000 0.980 34 D CA 1.030 54.858 54.000 -0.288 0.000 0.842 34 D CB -0.553 40.103 40.800 -0.240 0.000 0.948 34 D HN 0.545 nan 8.370 nan 0.000 0.472 35 Q N 0.370 119.880 119.800 -0.484 0.000 2.084 35 Q HA -0.055 4.281 4.340 -0.007 0.000 0.202 35 Q C 2.596 178.381 176.000 -0.359 0.000 0.978 35 Q CA 0.511 56.048 55.803 -0.443 0.000 0.844 35 Q CB -0.253 28.126 28.738 -0.598 0.000 0.898 35 Q HN 0.433 nan 8.270 nan 0.000 0.426 36 I N 1.463 121.754 120.570 -0.465 0.000 2.286 36 I HA -0.266 3.900 4.170 -0.007 0.000 0.248 36 I C 1.480 177.451 176.117 -0.244 0.000 1.115 36 I CA 0.833 61.908 61.300 -0.375 0.000 1.392 36 I CB -0.272 37.440 38.000 -0.480 0.000 1.065 36 I HN 0.160 nan 8.210 nan 0.000 0.418 37 N N 0.824 119.378 118.700 -0.244 0.000 2.512 37 N HA -0.094 4.642 4.740 -0.007 0.000 0.183 37 N C 1.532 176.959 175.510 -0.139 0.000 1.073 37 N CA 0.930 53.873 53.050 -0.177 0.000 0.911 37 N CB 0.021 38.404 38.487 -0.174 0.000 0.964 37 N HN 0.450 nan 8.380 nan 0.000 0.447 38 K N 0.010 120.323 120.400 -0.145 0.000 2.313 38 K HA 0.112 4.427 4.320 -0.007 0.000 0.197 38 K C 0.041 176.588 176.600 -0.087 0.000 1.061 38 K CA 0.119 56.342 56.287 -0.106 0.000 0.980 38 K CB 0.495 32.934 32.500 -0.102 0.000 0.888 38 K HN 0.012 nan 8.250 nan 0.000 0.502 39 E N 1.738 121.878 120.200 -0.101 0.000 2.338 39 E HA -0.044 4.302 4.350 -0.007 0.000 0.272 39 E C 0.845 177.405 176.600 -0.066 0.000 1.029 39 E CA -0.040 56.316 56.400 -0.074 0.000 0.872 39 E CB 1.320 30.974 29.700 -0.077 0.000 1.015 39 E HN -0.022 nan 8.360 nan 0.000 0.417 40 L N 3.627 124.821 121.223 -0.048 0.000 2.042 40 L HA -0.194 4.141 4.340 -0.007 0.000 0.210 40 L C 1.047 177.889 176.870 -0.046 0.000 1.076 40 L CA 2.038 56.852 54.840 -0.044 0.000 0.749 40 L CB -0.019 42.021 42.059 -0.032 0.000 0.893 40 L HN 0.518 nan 8.230 nan 0.000 0.432 41 E N -1.550 118.625 120.200 -0.041 0.000 2.585 41 E HA 0.184 4.530 4.350 -0.007 0.000 0.206 41 E C 1.725 178.299 176.600 -0.043 0.000 1.007 41 E CA 0.406 56.783 56.400 -0.040 0.000 1.028 41 E CB 0.046 29.731 29.700 -0.026 0.000 1.087 41 E HN 0.543 nan 8.360 nan 0.000 0.455 42 G N 2.788 111.552 108.800 -0.060 0.000 2.491 42 G HA2 -0.228 3.727 3.960 -0.007 0.000 0.218 42 G HA3 -0.228 3.727 3.960 -0.007 0.000 0.218 42 G C -0.848 174.024 174.900 -0.047 0.000 1.180 42 G CA 0.699 45.751 45.100 -0.079 0.000 0.774 42 G HN 0.229 nan 8.290 nan 0.000 0.562 43 P HA -0.120 nan 4.420 nan 0.000 0.213 43 P C 1.884 179.113 177.300 -0.119 0.000 1.170 43 P CA 1.656 64.737 63.100 -0.032 0.000 0.902 43 P CB -0.109 31.536 31.700 -0.092 0.000 0.789 44 Q N -0.895 118.843 119.800 -0.102 0.000 2.096 44 Q HA -0.155 4.181 4.340 -0.007 0.000 0.204 44 Q C 2.179 178.159 176.000 -0.034 0.000 0.982 44 Q CA 1.481 57.233 55.803 -0.085 0.000 0.850 44 Q CB -0.864 27.840 28.738 -0.057 0.000 0.901 44 Q HN 0.282 nan 8.270 nan 0.000 0.422 45 I N -0.015 120.552 120.570 -0.004 0.000 2.193 45 I HA -0.235 3.931 4.170 -0.007 0.000 0.240 45 I C 2.314 178.489 176.117 0.097 0.000 1.084 45 I CA 0.852 62.176 61.300 0.041 0.000 1.365 45 I CB -0.532 37.493 38.000 0.042 0.000 1.064 45 I HN 0.203 nan 8.210 nan 0.000 0.410 46 A N 0.380 123.269 122.820 0.116 0.000 1.892 46 A HA -0.219 4.097 4.320 -0.007 0.000 0.218 46 A C 2.515 180.258 177.584 0.265 0.000 1.188 46 A CA 2.025 54.223 52.037 0.268 0.000 0.631 46 A CB -1.196 17.933 19.000 0.217 0.000 0.822 46 A HN 0.271 nan 8.150 nan 0.000 0.447 47 V N 0.101 120.059 119.914 0.073 0.000 2.392 47 V HA -0.272 3.844 4.120 -0.007 0.000 0.249 47 V C 2.682 178.898 176.094 0.203 0.000 1.059 47 V CA 2.359 64.608 62.300 -0.085 0.000 1.051 47 V CB -0.646 30.892 31.823 -0.476 0.000 0.658 47 V HN 0.574 nan 8.190 nan 0.000 0.455 48 R N -0.800 119.801 120.500 0.168 0.000 2.090 48 R HA -0.014 4.322 4.340 -0.007 0.000 0.228 48 R C 2.209 178.631 176.300 0.203 0.000 1.110 48 R CA 1.322 57.535 56.100 0.188 0.000 0.973 48 R CB -0.364 30.000 30.300 0.106 0.000 0.869 48 R HN 0.439 nan 8.270 nan 0.000 0.440 49 L N 0.654 121.998 121.223 0.201 0.000 2.093 49 L HA -0.146 4.189 4.340 -0.007 0.000 0.208 49 L C 2.400 179.396 176.870 0.209 0.000 1.085 49 L CA 1.045 56.002 54.840 0.196 0.000 0.755 49 L CB -0.414 41.767 42.059 0.204 0.000 0.904 49 L HN 0.160 nan 8.230 nan 0.000 0.435 50 L N -0.322 121.058 121.223 0.262 0.000 2.056 50 L HA -0.162 4.173 4.340 -0.007 0.000 0.207 50 L C 2.916 179.954 176.870 0.281 0.000 1.078 50 L CA 1.092 56.087 54.840 0.259 0.000 0.749 50 L CB -0.683 41.592 42.059 0.360 0.000 0.901 50 L HN 0.221 nan 8.230 nan 0.000 0.433 51 A N -0.612 122.428 122.820 0.367 0.000 1.883 51 A HA -0.313 4.003 4.320 -0.007 0.000 0.217 51 A C 2.117 179.804 177.584 0.172 0.000 1.186 51 A CA 2.074 54.258 52.037 0.244 0.000 0.624 51 A CB -0.834 18.289 19.000 0.205 0.000 0.822 51 A HN 0.462 nan 8.150 nan 0.000 0.444 52 H N -0.079 119.043 119.070 0.087 0.000 2.353 52 H HA -0.025 4.526 4.556 -0.008 0.000 0.300 52 H C 1.951 177.297 175.328 0.031 0.000 1.090 52 H CA 1.864 57.941 56.048 0.049 0.000 1.327 52 H CB 0.093 29.884 29.762 0.047 0.000 1.383 52 H HN 0.242 nan 8.280 nan 0.000 0.508 53 K N 0.229 120.660 120.400 0.052 0.000 2.097 53 K HA -0.078 4.238 4.320 -0.007 0.000 0.206 53 K C 2.322 178.892 176.600 -0.051 0.000 1.049 53 K CA 1.116 57.380 56.287 -0.039 0.000 0.933 53 K CB -0.313 32.163 32.500 -0.040 0.000 0.717 53 K HN 0.415 nan 8.250 nan 0.000 0.442 54 I N 1.185 121.757 120.570 0.004 0.000 2.493 54 I HA -0.232 3.934 4.170 -0.007 0.000 0.254 54 I C 1.722 177.823 176.117 -0.027 0.000 1.160 54 I CA 1.105 62.409 61.300 0.007 0.000 1.445 54 I CB -0.134 37.903 38.000 0.061 0.000 1.086 54 I HN 0.155 nan 8.210 nan 0.000 0.433 55 Q N -0.008 119.755 119.800 -0.062 0.000 2.320 55 Q HA 0.098 4.434 4.340 -0.007 0.000 0.201 55 Q C 0.838 176.764 176.000 -0.124 0.000 0.910 55 Q CA -0.174 55.579 55.803 -0.083 0.000 0.946 55 Q CB 0.307 28.995 28.738 -0.083 0.000 1.062 55 Q HN 0.289 nan 8.270 nan 0.000 0.503 56 S N 1.945 117.566 115.700 -0.132 0.000 2.560 56 S HA 0.048 4.513 4.470 -0.007 0.000 0.284 56 S C -1.237 173.326 174.600 -0.062 0.000 1.327 56 S CA -1.248 56.878 58.200 -0.123 0.000 1.055 56 S CB 0.699 63.837 63.200 -0.104 0.000 0.868 56 S HN 0.138 nan 8.310 nan 0.000 0.506 57 P HA -0.054 nan 4.420 nan 0.000 0.225 57 P C 0.122 177.422 177.300 -0.001 0.000 1.156 57 P CA 0.493 63.582 63.100 -0.018 0.000 0.787 57 P CB 0.112 31.803 31.700 -0.014 0.000 0.802 58 Q N 1.323 121.122 119.800 -0.002 0.000 2.307 58 Q HA 0.042 4.378 4.340 -0.007 0.000 0.259 58 Q C 1.182 177.208 176.000 0.044 0.000 0.998 58 Q CA 0.220 56.038 55.803 0.026 0.000 0.923 58 Q CB 0.752 29.504 28.738 0.023 0.000 1.196 58 Q HN 0.234 nan 8.270 nan 0.000 0.416 59 E N 4.726 124.972 120.200 0.076 0.000 2.033 59 E HA -0.212 4.134 4.350 -0.007 0.000 0.199 59 E C 1.215 177.925 176.600 0.182 0.000 1.011 59 E CA 1.233 57.697 56.400 0.107 0.000 0.815 59 E CB -0.132 29.632 29.700 0.107 0.000 0.755 59 E HN 0.845 nan 8.360 nan 0.000 0.451 60 W N 1.597 122.888 121.300 -0.015 0.000 2.342 60 W HA -0.226 4.430 4.660 -0.007 0.000 0.297 60 W C 2.002 178.506 176.519 -0.025 0.000 1.213 60 W CA 1.408 58.743 57.345 -0.017 0.000 1.251 60 W CB -0.005 29.445 29.460 -0.016 0.000 1.136 60 W HN 0.227 nan 8.180 nan 0.000 0.526 61 E N 0.528 120.682 120.200 -0.077 0.000 2.077 61 E HA -0.220 4.126 4.350 -0.007 0.000 0.193 61 E C 2.280 178.762 176.600 -0.197 0.000 0.989 61 E CA 1.741 58.010 56.400 -0.219 0.000 0.800 61 E CB -0.389 29.244 29.700 -0.111 0.000 0.746 61 E HN 0.198 nan 8.360 nan 0.000 0.452 62 A N 0.758 123.525 122.820 -0.089 0.000 1.930 62 A HA -0.100 4.216 4.320 -0.007 0.000 0.217 62 A C 2.180 179.730 177.584 -0.057 0.000 1.175 62 A CA 0.926 52.927 52.037 -0.060 0.000 0.627 62 A CB -0.530 18.460 19.000 -0.017 0.000 0.815 62 A HN 0.303 nan 8.150 nan 0.000 0.443 63 L N -0.842 120.361 121.223 -0.035 0.000 2.056 63 L HA -0.237 4.098 4.340 -0.007 0.000 0.207 63 L C 2.884 179.666 176.870 -0.146 0.000 1.078 63 L CA 1.505 56.343 54.840 -0.002 0.000 0.749 63 L CB -0.559 41.609 42.059 0.181 0.000 0.901 63 L HN 0.475 nan 8.230 nan 0.000 0.433 64 Q N -0.359 119.188 119.800 -0.422 0.000 2.124 64 Q HA -0.178 4.158 4.340 -0.007 0.000 0.202 64 Q C 2.411 178.235 176.000 -0.293 0.000 0.977 64 Q CA 1.434 56.925 55.803 -0.519 0.000 0.850 64 Q CB -0.249 27.985 28.738 -0.839 0.000 0.901 64 Q HN 0.558 nan 8.270 nan 0.000 0.429 65 A N 0.881 123.569 122.820 -0.220 0.000 1.933 65 A HA -0.150 4.166 4.320 -0.007 0.000 0.218 65 A C 2.040 179.615 177.584 -0.015 0.000 1.175 65 A CA 1.028 52.993 52.037 -0.121 0.000 0.628 65 A CB -0.558 18.395 19.000 -0.079 0.000 0.814 65 A HN 0.280 nan 8.150 nan 0.000 0.444 66 L N -0.919 120.306 121.223 0.005 0.000 2.093 66 L HA -0.136 4.200 4.340 -0.007 0.000 0.208 66 L C 2.725 179.648 176.870 0.089 0.000 1.085 66 L CA 1.669 56.559 54.840 0.085 0.000 0.755 66 L CB -0.749 41.354 42.059 0.072 0.000 0.904 66 L HN 0.321 nan 8.230 nan 0.000 0.435 67 T N -0.706 113.857 114.554 0.015 0.000 2.833 67 T HA -0.131 4.215 4.350 -0.007 0.000 0.269 67 T C 1.963 176.675 174.700 0.020 0.000 1.054 67 T CA 1.156 63.268 62.100 0.020 0.000 1.135 67 T CB -0.100 68.716 68.868 -0.087 0.000 0.869 67 T HN 0.071 nan 8.240 nan 0.000 0.466 68 V N 1.499 121.395 119.914 -0.030 0.000 2.427 68 V HA -0.072 4.044 4.120 -0.007 0.000 0.248 68 V C 2.342 178.500 176.094 0.107 0.000 1.051 68 V CA 1.080 63.383 62.300 0.005 0.000 1.048 68 V CB -0.651 31.123 31.823 -0.082 0.000 0.666 68 V HN 0.338 nan 8.190 nan 0.000 0.456 69 L N 0.688 122.009 121.223 0.164 0.000 2.017 69 L HA -0.167 4.168 4.340 -0.007 0.000 0.208 69 L C 2.391 179.418 176.870 0.262 0.000 1.073 69 L CA 2.383 57.385 54.840 0.270 0.000 0.745 69 L CB -0.801 41.497 42.059 0.398 0.000 0.894 69 L HN 0.457 nan 8.230 nan 0.000 0.432 70 E N -0.593 119.767 120.200 0.267 0.000 2.077 70 E HA -0.228 4.118 4.350 -0.007 0.000 0.193 70 E C 2.091 178.809 176.600 0.197 0.000 0.989 70 E CA 1.267 57.834 56.400 0.279 0.000 0.800 70 E CB -0.212 29.634 29.700 0.243 0.000 0.746 70 E HN 0.623 nan 8.360 nan 0.000 0.452 71 A N 0.209 123.131 122.820 0.171 0.000 1.933 71 A HA -0.181 4.134 4.320 -0.007 0.000 0.218 71 A C 2.428 180.011 177.584 -0.003 0.000 1.175 71 A CA 1.348 53.477 52.037 0.154 0.000 0.628 71 A CB -0.823 18.324 19.000 0.246 0.000 0.814 71 A HN 0.530 nan 8.150 nan 0.000 0.444 72 C N -0.730 118.488 119.300 -0.136 0.000 2.435 72 C HA -0.079 4.376 4.460 -0.007 0.000 0.279 72 C C 2.775 177.473 174.990 -0.486 0.000 1.321 72 C CA 1.110 59.802 59.018 -0.544 0.000 1.752 72 C CB -1.012 26.043 27.740 -1.142 0.000 1.959 72 C HN 0.565 nan 8.230 nan 0.000 0.500 73 M N 0.740 120.276 119.600 -0.106 0.000 2.374 73 M HA -0.074 4.402 4.480 -0.007 0.000 0.264 73 M C 1.855 178.273 176.300 0.196 0.000 1.067 73 M CA 1.518 56.917 55.300 0.166 0.000 1.103 73 M CB -0.892 31.834 32.600 0.209 0.000 1.402 73 M HN 0.498 nan 8.290 nan 0.000 0.444 74 K N -0.965 119.476 120.400 0.069 0.000 2.334 74 K HA 0.107 4.422 4.320 -0.007 0.000 0.195 74 K C 1.289 177.880 176.600 -0.015 0.000 1.045 74 K CA 0.258 56.579 56.287 0.056 0.000 1.004 74 K CB 0.410 32.941 32.500 0.052 0.000 0.837 74 K HN 0.294 nan 8.250 nan 0.000 0.510 75 N N -0.138 118.510 118.700 -0.087 0.000 2.294 75 N HA 0.039 4.775 4.740 -0.007 0.000 0.186 75 N C 0.520 175.911 175.510 -0.199 0.000 1.107 75 N CA 0.432 53.406 53.050 -0.127 0.000 0.884 75 N CB 0.771 39.188 38.487 -0.117 0.000 1.030 75 N HN 0.075 nan 8.380 nan 0.000 0.482 76 C N 1.034 120.160 119.300 -0.290 0.000 2.778 76 C HA 0.450 4.905 4.460 -0.007 0.000 0.294 76 C C 1.457 176.279 174.990 -0.279 0.000 1.331 76 C CA -0.581 58.252 59.018 -0.308 0.000 1.741 76 C CB -0.903 26.549 27.740 -0.479 0.000 2.106 76 C HN 0.487 nan 8.230 nan 0.000 0.603 77 G N 1.381 109.989 108.800 -0.320 0.000 2.668 77 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.266 77 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.266 77 G C 0.902 175.404 174.900 -0.662 0.000 1.328 77 G CA 0.501 45.382 45.100 -0.366 0.000 0.911 77 G HN 0.431 nan 8.290 nan 0.000 0.567 78 R N 0.733 121.060 120.500 -0.288 0.000 2.105 78 R HA -0.151 4.184 4.340 -0.007 0.000 0.239 78 R C 2.961 179.169 176.300 -0.154 0.000 1.135 78 R CA 2.110 58.135 56.100 -0.125 0.000 0.967 78 R CB -0.358 29.932 30.300 -0.017 0.000 0.861 78 R HN 0.706 nan 8.270 nan 0.000 0.442 79 R N -0.997 119.413 120.500 -0.150 0.000 2.105 79 R HA -0.178 4.158 4.340 -0.007 0.000 0.239 79 R C 2.004 178.215 176.300 -0.148 0.000 1.135 79 R CA 1.651 57.677 56.100 -0.124 0.000 0.967 79 R CB -0.858 29.383 30.300 -0.099 0.000 0.861 79 R HN 0.243 nan 8.270 nan 0.000 0.442 80 F N 2.061 121.813 119.950 -0.329 0.000 2.187 80 F HA -0.053 4.470 4.527 -0.006 0.000 0.295 80 F C 2.285 177.905 175.800 -0.299 0.000 1.091 80 F CA 1.262 59.062 58.000 -0.333 0.000 1.308 80 F CB -0.118 38.660 39.000 -0.371 0.000 1.030 80 F HN -0.026 nan 8.300 nan 0.000 0.487 81 H N 0.112 119.095 119.070 -0.146 0.000 2.352 81 H HA -0.146 4.406 4.556 -0.007 0.000 0.299 81 H C 1.924 177.054 175.328 -0.329 0.000 1.097 81 H CA 1.719 57.606 56.048 -0.268 0.000 1.311 81 H CB -1.279 28.381 29.762 -0.170 0.000 1.377 81 H HN 0.423 nan 8.280 nan 0.000 0.504 82 N N 0.418 119.038 118.700 -0.133 0.000 2.104 82 N HA -0.143 4.592 4.740 -0.007 0.000 0.190 82 N C 1.706 177.073 175.510 -0.238 0.000 1.024 82 N CA 0.879 53.834 53.050 -0.159 0.000 0.853 82 N CB 0.146 38.558 38.487 -0.124 0.000 1.008 82 N HN 0.307 nan 8.380 nan 0.000 0.424 83 E N 0.534 120.525 120.200 -0.347 0.000 2.107 83 E HA -0.055 4.290 4.350 -0.007 0.000 0.191 83 E C 2.169 178.479 176.600 -0.484 0.000 0.982 83 E CA 0.468 56.631 56.400 -0.394 0.000 0.809 83 E CB -0.301 29.111 29.700 -0.480 0.000 0.756 83 E HN 0.191 nan 8.360 nan 0.000 0.459 84 V N 0.784 120.284 119.914 -0.691 0.000 2.515 84 V HA -0.125 3.990 4.120 -0.007 0.000 0.250 84 V C 2.023 177.962 176.094 -0.258 0.000 1.058 84 V CA 1.744 63.614 62.300 -0.717 0.000 1.064 84 V CB -0.692 30.597 31.823 -0.890 0.000 0.675 84 V HN 0.281 nan 8.190 nan 0.000 0.461 85 G N 0.048 108.690 108.800 -0.263 0.000 3.234 85 G HA2 0.020 3.976 3.960 -0.007 0.000 0.221 85 G HA3 0.020 3.976 3.960 -0.007 0.000 0.221 85 G C 0.452 175.215 174.900 -0.229 0.000 1.229 85 G CA -0.113 44.870 45.100 -0.196 0.000 0.909 85 G HN 0.429 nan 8.290 nan 0.000 0.510 86 K N -0.675 119.625 120.400 -0.167 0.000 2.203 86 K HA 0.432 4.747 4.320 -0.007 0.000 0.251 86 K C 0.006 176.547 176.600 -0.099 0.000 0.944 86 K CA -1.027 55.150 56.287 -0.184 0.000 0.829 86 K CB 1.514 33.966 32.500 -0.080 0.000 1.125 86 K HN -0.076 nan 8.250 nan 0.000 0.430 87 F N 1.162 121.144 119.950 0.052 0.000 2.269 87 F HA -0.070 4.456 4.527 -0.001 0.000 0.301 87 F C 2.397 178.220 175.800 0.038 0.000 1.082 87 F CA 0.994 59.019 58.000 0.042 0.000 1.360 87 F CB -0.323 38.690 39.000 0.022 0.000 1.041 87 F HN 0.588 nan 8.300 nan 0.000 0.512 88 R N -0.450 120.172 120.500 0.204 0.000 2.117 88 R HA -0.257 4.079 4.340 -0.007 0.000 0.243 88 R C 2.203 178.597 176.300 0.158 0.000 1.143 88 R CA 2.017 58.203 56.100 0.144 0.000 0.968 88 R CB -0.568 29.795 30.300 0.105 0.000 0.863 88 R HN 0.356 nan 8.270 nan 0.000 0.444 89 F N 0.311 120.276 119.950 0.024 0.000 2.274 89 F HA 0.100 4.624 4.527 -0.005 0.000 0.288 89 F C 1.785 177.625 175.800 0.068 0.000 1.069 89 F CA 0.574 58.587 58.000 0.022 0.000 1.343 89 F CB -0.271 38.704 39.000 -0.041 0.000 1.089 89 F HN -0.097 nan 8.300 nan 0.000 0.517 90 L N 0.746 122.001 121.223 0.053 0.000 2.081 90 L HA -0.288 4.048 4.340 -0.007 0.000 0.212 90 L C 2.057 178.903 176.870 -0.040 0.000 1.080 90 L CA 1.416 56.262 54.840 0.010 0.000 0.754 90 L CB -0.982 41.197 42.059 0.200 0.000 0.893 90 L HN 0.194 nan 8.230 nan 0.000 0.433 91 N N -0.306 118.407 118.700 0.022 0.000 2.223 91 N HA -0.169 4.567 4.740 -0.007 0.000 0.185 91 N C 1.751 177.166 175.510 -0.158 0.000 1.016 91 N CA 0.960 53.976 53.050 -0.055 0.000 0.863 91 N CB -0.204 38.263 38.487 -0.034 0.000 0.983 91 N HN 0.318 nan 8.380 nan 0.000 0.429 92 E N 0.523 120.612 120.200 -0.185 0.000 2.150 92 E HA -0.026 4.320 4.350 -0.007 0.000 0.193 92 E C 2.043 178.508 176.600 -0.224 0.000 0.985 92 E CA 0.355 56.637 56.400 -0.196 0.000 0.814 92 E CB -0.125 29.464 29.700 -0.186 0.000 0.752 92 E HN 0.432 nan 8.360 nan 0.000 0.466 93 L N 0.001 121.051 121.223 -0.289 0.000 2.209 93 L HA 0.011 4.347 4.340 -0.007 0.000 0.207 93 L C 2.403 179.205 176.870 -0.113 0.000 1.094 93 L CA 0.362 55.086 54.840 -0.195 0.000 0.790 93 L CB -0.220 41.728 42.059 -0.186 0.000 0.932 93 L HN 0.060 nan 8.230 nan 0.000 0.447 94 I N 0.158 120.656 120.570 -0.120 0.000 2.226 94 I HA -0.290 3.876 4.170 -0.007 0.000 0.245 94 I C 2.387 178.409 176.117 -0.158 0.000 1.100 94 I CA 1.399 62.635 61.300 -0.107 0.000 1.374 94 I CB -0.136 37.795 38.000 -0.115 0.000 1.057 94 I HN 0.175 nan 8.210 nan 0.000 0.413 95 K N 0.032 120.280 120.400 -0.253 0.000 2.209 95 K HA -0.119 4.197 4.320 -0.007 0.000 0.204 95 K C 1.967 178.538 176.600 -0.049 0.000 1.048 95 K CA 0.971 57.099 56.287 -0.264 0.000 0.940 95 K CB -0.081 32.251 32.500 -0.279 0.000 0.729 95 K HN 0.178 nan 8.250 nan 0.000 0.451 96 V N 0.867 120.750 119.914 -0.052 0.000 2.453 96 V HA -0.166 3.950 4.120 -0.007 0.000 0.247 96 V C 2.093 178.191 176.094 0.008 0.000 1.048 96 V CA 1.686 63.978 62.300 -0.013 0.000 1.049 96 V CB 0.052 31.860 31.823 -0.024 0.000 0.672 96 V HN 0.255 nan 8.190 nan 0.000 0.457 97 V N -3.309 116.606 119.914 0.002 0.000 3.354 97 V HA 0.220 4.336 4.120 -0.007 0.000 0.258 97 V C 0.922 177.036 176.094 0.034 0.000 1.159 97 V CA 0.203 62.512 62.300 0.016 0.000 1.125 97 V CB -0.053 31.776 31.823 0.010 0.000 0.774 97 V HN 0.370 nan 8.190 nan 0.000 0.464 98 S N 2.189 117.923 115.700 0.058 0.000 2.537 98 S HA 0.439 4.905 4.470 -0.007 0.000 0.275 98 S C -1.783 172.895 174.600 0.129 0.000 1.272 98 S CA -0.508 57.756 58.200 0.108 0.000 1.050 98 S CB 1.456 64.766 63.200 0.184 0.000 0.961 98 S HN 0.282 nan 8.310 nan 0.000 0.496 99 P HA -0.005 nan 4.420 nan 0.000 0.223 99 P C 0.575 177.891 177.300 0.026 0.000 1.151 99 P CA 0.826 63.954 63.100 0.046 0.000 0.787 99 P CB 0.127 31.840 31.700 0.021 0.000 0.788 100 K N -2.399 118.016 120.400 0.026 0.000 2.525 100 K HA -0.008 4.308 4.320 -0.007 0.000 0.192 100 K C 0.517 176.892 176.600 -0.375 0.000 1.029 100 K CA 0.852 57.047 56.287 -0.154 0.000 1.029 100 K CB -0.068 32.316 32.500 -0.194 0.000 0.814 100 K HN 0.306 nan 8.250 nan 0.000 0.503 101 Y N -1.323 118.974 120.300 -0.005 0.000 3.120 101 Y HA 0.169 4.716 4.550 -0.005 0.000 0.144 101 Y C 1.484 177.383 175.900 -0.002 0.000 0.878 101 Y CA -0.409 57.689 58.100 -0.003 0.000 1.877 101 Y CB 0.426 38.884 38.460 -0.003 0.000 1.311 101 Y HN -0.246 nan 8.280 nan 0.000 0.312 102 L N -0.572 120.771 121.223 0.200 0.000 2.672 102 L HA 0.311 4.647 4.340 -0.007 0.000 0.236 102 L C 2.197 179.105 176.870 0.064 0.000 1.092 102 L CA 0.626 55.523 54.840 0.096 0.000 0.887 102 L CB -0.235 41.865 42.059 0.069 0.000 1.168 102 L HN 0.500 nan 8.230 nan 0.000 0.502 103 G N 0.880 109.725 108.800 0.075 0.000 2.597 103 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.222 103 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.222 103 G C 1.080 175.999 174.900 0.032 0.000 1.135 103 G CA 1.455 46.584 45.100 0.049 0.000 0.759 103 G HN 0.315 nan 8.290 nan 0.000 0.595 104 D N 0.012 120.430 120.400 0.029 0.000 2.219 104 D HA -0.019 4.617 4.640 -0.007 0.000 0.205 104 D C 2.234 178.543 176.300 0.015 0.000 0.970 104 D CA 0.577 54.587 54.000 0.017 0.000 0.851 104 D CB -0.044 40.762 40.800 0.010 0.000 0.943 104 D HN 0.308 nan 8.370 nan 0.000 0.488 105 R N 0.321 120.832 120.500 0.019 0.000 2.507 105 R HA 0.212 4.548 4.340 -0.007 0.000 0.298 105 R C -0.343 175.966 176.300 0.015 0.000 0.999 105 R CA -0.087 56.022 56.100 0.015 0.000 1.082 105 R CB 1.158 31.466 30.300 0.014 0.000 1.246 105 R HN -0.065 nan 8.270 nan 0.000 0.553 106 V N 1.028 120.952 119.914 0.017 0.000 2.667 106 V HA 0.193 4.309 4.120 -0.007 0.000 0.308 106 V C 0.471 176.576 176.094 0.018 0.000 1.048 106 V CA -0.936 61.374 62.300 0.017 0.000 0.928 106 V CB 1.967 33.800 31.823 0.017 0.000 1.004 106 V HN 0.269 nan 8.190 nan 0.000 0.444 107 S N 2.434 118.147 115.700 0.022 0.000 2.576 107 S HA 0.167 4.632 4.470 -0.007 0.000 0.276 107 S C 0.849 175.463 174.600 0.023 0.000 1.339 107 S CA -0.319 57.896 58.200 0.024 0.000 1.039 107 S CB 0.919 64.139 63.200 0.033 0.000 0.902 107 S HN 0.692 nan 8.310 nan 0.000 0.516 108 E N 2.026 122.238 120.200 0.021 0.000 2.085 108 E HA -0.172 4.174 4.350 -0.007 0.000 0.194 108 E C 1.777 178.391 176.600 0.023 0.000 0.994 108 E CA 1.256 57.666 56.400 0.018 0.000 0.801 108 E CB -0.340 29.369 29.700 0.015 0.000 0.743 108 E HN 0.850 nan 8.360 nan 0.000 0.453 109 K N 0.777 121.195 120.400 0.029 0.000 2.103 109 K HA -0.131 4.185 4.320 -0.007 0.000 0.207 109 K C 2.117 178.741 176.600 0.040 0.000 1.048 109 K CA 1.143 57.453 56.287 0.037 0.000 0.930 109 K CB 0.084 32.613 32.500 0.048 0.000 0.716 109 K HN -0.066 nan 8.250 nan 0.000 0.444 110 V N 1.316 121.253 119.914 0.039 0.000 2.323 110 V HA -0.206 3.909 4.120 -0.007 0.000 0.244 110 V C 2.101 178.209 176.094 0.023 0.000 1.041 110 V CA 1.684 64.005 62.300 0.035 0.000 1.025 110 V CB -0.315 31.527 31.823 0.032 0.000 0.656 110 V HN 0.322 nan 8.190 nan 0.000 0.451 111 K N -0.315 120.097 120.400 0.019 0.000 2.097 111 K HA -0.152 4.164 4.320 -0.007 0.000 0.206 111 K C 2.219 178.826 176.600 0.011 0.000 1.049 111 K CA 1.857 58.152 56.287 0.014 0.000 0.933 111 K CB -0.397 32.112 32.500 0.014 0.000 0.717 111 K HN 0.450 nan 8.250 nan 0.000 0.442 112 T N 1.147 115.709 114.554 0.014 0.000 2.777 112 T HA -0.142 4.204 4.350 -0.007 0.000 0.266 112 T C 1.793 176.497 174.700 0.006 0.000 1.040 112 T CA 1.454 63.560 62.100 0.012 0.000 1.141 112 T CB -0.078 68.799 68.868 0.015 0.000 0.868 112 T HN 0.095 nan 8.240 nan 0.000 0.444 113 K N 1.260 121.666 120.400 0.011 0.000 2.057 113 K HA -0.019 4.297 4.320 -0.007 0.000 0.207 113 K C 2.062 178.643 176.600 -0.032 0.000 1.049 113 K CA 1.067 57.356 56.287 0.005 0.000 0.931 113 K CB -0.906 31.612 32.500 0.030 0.000 0.714 113 K HN 0.154 nan 8.250 nan 0.000 0.440 114 V N 1.249 121.149 119.914 -0.024 0.000 2.255 114 V HA -0.275 3.841 4.120 -0.007 0.000 0.247 114 V C 2.277 178.313 176.094 -0.096 0.000 1.051 114 V CA 1.724 63.991 62.300 -0.054 0.000 1.018 114 V CB -0.480 31.332 31.823 -0.018 0.000 0.641 114 V HN 0.282 nan 8.190 nan 0.000 0.445 115 I N -0.048 120.504 120.570 -0.030 0.000 2.163 115 I HA -0.263 3.902 4.170 -0.007 0.000 0.243 115 I C 2.528 178.625 176.117 -0.033 0.000 1.085 115 I CA 1.828 63.140 61.300 0.020 0.000 1.347 115 I CB -1.270 36.761 38.000 0.052 0.000 1.044 115 I HN 0.507 nan 8.210 nan 0.000 0.408 116 E N 0.924 121.094 120.200 -0.050 0.000 2.070 116 E HA -0.228 4.118 4.350 -0.007 0.000 0.197 116 E C 2.473 178.957 176.600 -0.194 0.000 1.004 116 E CA 1.266 57.636 56.400 -0.050 0.000 0.805 116 E CB -0.038 29.646 29.700 -0.027 0.000 0.744 116 E HN 0.411 nan 8.360 nan 0.000 0.451 117 L N 0.454 121.470 121.223 -0.345 0.000 2.017 117 L HA -0.212 4.124 4.340 -0.007 0.000 0.208 117 L C 2.630 178.711 176.870 -1.316 0.000 1.073 117 L CA 0.843 55.212 54.840 -0.785 0.000 0.745 117 L CB -0.360 41.256 42.059 -0.739 0.000 0.894 117 L HN 0.279 nan 8.230 nan 0.000 0.432 118 L N -1.533 119.186 121.223 -0.841 0.000 2.042 118 L HA -0.290 4.046 4.340 -0.007 0.000 0.210 118 L C 2.661 179.254 176.870 -0.462 0.000 1.076 118 L CA 1.372 55.891 54.840 -0.534 0.000 0.749 118 L CB -0.652 41.348 42.059 -0.099 0.000 0.893 118 L HN 0.245 nan 8.230 nan 0.000 0.432 119 Y N 0.719 120.618 120.300 -0.668 0.000 2.128 119 Y HA -0.278 4.267 4.550 -0.007 0.000 0.284 119 Y C 2.812 178.455 175.900 -0.428 0.000 1.154 119 Y CA 1.606 59.236 58.100 -0.783 0.000 1.149 119 Y CB -0.485 37.652 38.460 -0.538 0.000 0.976 119 Y HN 0.075 nan 8.280 nan 0.000 0.505 120 S N -0.447 114.981 115.700 -0.453 0.000 2.383 120 S HA -0.212 4.254 4.470 -0.007 0.000 0.229 120 S C 1.646 176.151 174.600 -0.157 0.000 1.030 120 S CA 1.399 59.380 58.200 -0.365 0.000 1.002 120 S CB -0.621 62.440 63.200 -0.232 0.000 0.829 120 S HN 0.628 nan 8.310 nan 0.000 0.467 121 W N 2.094 123.285 121.300 -0.181 0.000 2.425 121 W HA 0.009 4.664 4.660 -0.008 0.000 0.277 121 W C 2.641 179.054 176.519 -0.177 0.000 1.231 121 W CA 1.242 58.497 57.345 -0.150 0.000 1.248 121 W CB -2.032 27.378 29.460 -0.084 0.000 1.117 121 W HN 0.464 nan 8.180 nan 0.000 0.568 122 T N -2.562 111.973 114.554 -0.032 0.000 3.007 122 T HA -0.142 4.203 4.350 -0.007 0.000 0.270 122 T C 1.689 176.337 174.700 -0.087 0.000 1.107 122 T CA 1.279 63.336 62.100 -0.071 0.000 1.118 122 T CB -0.278 68.513 68.868 -0.128 0.000 0.889 122 T HN 0.088 nan 8.240 nan 0.000 0.506 123 M N 0.169 119.682 119.600 -0.145 0.000 2.657 123 M HA 0.446 4.922 4.480 -0.007 0.000 0.262 123 M C 2.830 179.084 176.300 -0.077 0.000 1.213 123 M CA 0.734 55.957 55.300 -0.128 0.000 1.182 123 M CB 0.029 32.501 32.600 -0.213 0.000 1.303 123 M HN 0.342 nan 8.290 nan 0.000 0.501 124 A N 0.393 123.179 122.820 -0.055 0.000 1.970 124 A HA 0.083 4.398 4.320 -0.007 0.000 0.216 124 A C 1.169 178.701 177.584 -0.087 0.000 1.170 124 A CA 0.876 52.883 52.037 -0.051 0.000 0.645 124 A CB 0.024 19.017 19.000 -0.012 0.000 0.816 124 A HN 0.332 nan 8.150 nan 0.000 0.447 125 L N -0.159 121.015 121.223 -0.082 0.000 2.709 125 L HA 0.273 4.609 4.340 -0.007 0.000 0.236 125 L C -2.195 174.638 176.870 -0.061 0.000 1.266 125 L CA -1.321 53.451 54.840 -0.113 0.000 0.987 125 L CB 0.073 42.023 42.059 -0.181 0.000 1.306 125 L HN 0.079 nan 8.230 nan 0.000 0.467 126 P HA -0.193 nan 4.420 nan 0.000 0.217 126 P C 1.267 178.557 177.300 -0.016 0.000 1.148 126 P CA 1.170 64.258 63.100 -0.020 0.000 0.828 126 P CB 0.317 32.008 31.700 -0.015 0.000 0.783 127 E N -0.185 119.998 120.200 -0.029 0.000 2.502 127 E HA -0.082 4.264 4.350 -0.007 0.000 0.194 127 E C 0.196 176.774 176.600 -0.037 0.000 1.062 127 E CA 0.625 57.010 56.400 -0.026 0.000 0.867 127 E CB -0.458 29.226 29.700 -0.026 0.000 0.888 127 E HN 0.169 nan 8.360 nan 0.000 0.510 128 E N 0.766 120.936 120.200 -0.050 0.000 2.026 128 E HA 0.384 4.730 4.350 -0.007 0.000 0.253 128 E C 0.553 177.119 176.600 -0.056 0.000 1.056 128 E CA 0.128 56.486 56.400 -0.070 0.000 0.927 128 E CB 0.625 30.267 29.700 -0.095 0.000 1.172 128 E HN 0.207 nan 8.360 nan 0.000 0.445 129 A N 4.260 127.054 122.820 -0.044 0.000 1.892 129 A HA -0.279 4.037 4.320 -0.007 0.000 0.218 129 A C 1.755 179.318 177.584 -0.035 0.000 1.188 129 A CA 1.681 53.710 52.037 -0.015 0.000 0.631 129 A CB -0.200 18.806 19.000 0.010 0.000 0.822 129 A HN 0.514 nan 8.150 nan 0.000 0.447 130 K N -0.475 119.839 120.400 -0.143 0.000 2.152 130 K HA -0.093 4.223 4.320 -0.007 0.000 0.206 130 K C 1.762 178.276 176.600 -0.142 0.000 1.048 130 K CA 1.517 57.613 56.287 -0.317 0.000 0.933 130 K CB -0.416 31.564 32.500 -0.866 0.000 0.721 130 K HN 0.586 nan 8.250 nan 0.000 0.447 131 I N 1.256 121.781 120.570 -0.075 0.000 2.226 131 I HA -0.292 3.873 4.170 -0.007 0.000 0.245 131 I C 2.104 178.245 176.117 0.040 0.000 1.100 131 I CA 1.393 62.724 61.300 0.052 0.000 1.374 131 I CB -0.219 37.844 38.000 0.104 0.000 1.057 131 I HN 0.146 nan 8.210 nan 0.000 0.413 132 K N 0.628 120.994 120.400 -0.056 0.000 2.057 132 K HA -0.168 4.148 4.320 -0.007 0.000 0.206 132 K C 1.700 178.087 176.600 -0.355 0.000 1.050 132 K CA 1.621 57.722 56.287 -0.310 0.000 0.935 132 K CB -0.185 32.178 32.500 -0.227 0.000 0.715 132 K HN 0.179 nan 8.250 nan 0.000 0.439 133 D N 0.760 121.162 120.400 0.002 0.000 2.106 133 D HA -0.195 4.441 4.640 -0.007 0.000 0.191 133 D C 1.822 178.243 176.300 0.201 0.000 0.997 133 D CA 1.717 55.830 54.000 0.188 0.000 0.834 133 D CB -0.228 40.804 40.800 0.386 0.000 0.956 133 D HN 0.240 nan 8.370 nan 0.000 0.448 134 A N -0.362 122.617 122.820 0.266 0.000 1.877 134 A HA -0.222 4.094 4.320 -0.007 0.000 0.216 134 A C 2.218 179.905 177.584 0.172 0.000 1.186 134 A CA 1.472 53.657 52.037 0.247 0.000 0.620 134 A CB -1.146 18.029 19.000 0.292 0.000 0.822 134 A HN 0.375 nan 8.150 nan 0.000 0.443 135 Y N 0.401 120.715 120.300 0.024 0.000 2.181 135 Y HA -0.238 4.309 4.550 -0.006 0.000 0.288 135 Y C 2.355 178.316 175.900 0.102 0.000 1.146 135 Y CA 2.109 60.228 58.100 0.031 0.000 1.164 135 Y CB -0.744 37.721 38.460 0.008 0.000 0.982 135 Y HN 0.590 nan 8.280 nan 0.000 0.515 136 H N -1.520 117.597 119.070 0.078 0.000 2.387 136 H HA -0.215 4.336 4.556 -0.008 0.000 0.299 136 H C 2.414 177.704 175.328 -0.064 0.000 1.090 136 H CA 1.195 57.232 56.048 -0.018 0.000 1.332 136 H CB -0.087 29.722 29.762 0.078 0.000 1.386 136 H HN 0.335 nan 8.280 nan 0.000 0.516 137 M N 0.870 120.532 119.600 0.102 0.000 2.117 137 M HA -0.151 4.324 4.480 -0.007 0.000 0.262 137 M C 1.902 178.189 176.300 -0.021 0.000 1.065 137 M CA 1.480 56.804 55.300 0.039 0.000 1.114 137 M CB -0.178 32.446 32.600 0.041 0.000 1.361 137 M HN 0.313 nan 8.290 nan 0.000 0.408 138 L N -0.059 121.129 121.223 -0.059 0.000 2.191 138 L HA -0.241 4.095 4.340 -0.007 0.000 0.212 138 L C 2.379 179.162 176.870 -0.145 0.000 1.103 138 L CA 1.158 55.941 54.840 -0.095 0.000 0.769 138 L CB -0.526 41.471 42.059 -0.103 0.000 0.908 138 L HN 0.317 nan 8.230 nan 0.000 0.438 139 K N 0.387 120.659 120.400 -0.213 0.000 2.031 139 K HA -0.130 4.185 4.320 -0.007 0.000 0.205 139 K C 2.116 178.657 176.600 -0.098 0.000 1.049 139 K CA 1.286 57.456 56.287 -0.194 0.000 0.939 139 K CB -0.093 32.263 32.500 -0.239 0.000 0.717 139 K HN 0.370 nan 8.250 nan 0.000 0.438 140 R N 0.604 121.065 120.500 -0.065 0.000 2.280 140 R HA -0.016 4.320 4.340 -0.007 0.000 0.207 140 R C 1.531 177.813 176.300 -0.031 0.000 1.043 140 R CA 0.847 56.923 56.100 -0.039 0.000 1.006 140 R CB -0.013 30.274 30.300 -0.022 0.000 0.885 140 R HN 0.042 nan 8.270 nan 0.000 0.467 141 Q N 0.211 119.991 119.800 -0.033 0.000 2.392 141 Q HA 0.134 4.469 4.340 -0.007 0.000 0.203 141 Q C 1.035 177.020 176.000 -0.023 0.000 0.917 141 Q CA 0.899 56.690 55.803 -0.021 0.000 0.939 141 Q CB 1.239 29.971 28.738 -0.011 0.000 1.063 141 Q HN 0.699 nan 8.270 nan 0.000 0.516 142 G N 0.702 109.480 108.800 -0.037 0.000 2.199 142 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.254 142 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.254 142 G C 0.931 175.810 174.900 -0.034 0.000 0.982 142 G CA 0.374 45.453 45.100 -0.035 0.000 0.632 142 G HN 0.317 nan 8.290 nan 0.000 0.529 143 I N 0.545 121.093 120.570 -0.036 0.000 2.226 143 I HA -0.003 4.163 4.170 -0.007 0.000 0.245 143 I C 1.486 177.580 176.117 -0.039 0.000 1.100 143 I CA 1.258 62.542 61.300 -0.027 0.000 1.374 143 I CB -1.103 36.887 38.000 -0.018 0.000 1.057 143 I HN 0.104 nan 8.210 nan 0.000 0.413 144 V N 2.859 122.728 119.914 -0.075 0.000 2.328 144 V HA 0.187 4.302 4.120 -0.007 0.000 0.278 144 V C 1.130 177.171 176.094 -0.088 0.000 1.021 144 V CA -0.483 61.765 62.300 -0.087 0.000 0.838 144 V CB 1.555 33.275 31.823 -0.171 0.000 0.999 144 V HN 0.261 nan 8.190 nan 0.000 0.447 145 Q N 2.606 122.371 119.800 -0.058 0.000 2.049 145 Q HA 0.020 4.355 4.340 -0.007 0.000 0.198 145 Q C 0.912 176.879 176.000 -0.056 0.000 0.971 145 Q CA 1.255 57.028 55.803 -0.050 0.000 0.833 145 Q CB 0.296 29.013 28.738 -0.035 0.000 0.896 145 Q HN 0.882 nan 8.270 nan 0.000 0.434 146 S N -0.117 115.547 115.700 -0.060 0.000 2.550 146 S HA 0.286 4.751 4.470 -0.007 0.000 0.270 146 S C -1.145 173.395 174.600 -0.099 0.000 1.145 146 S CA -1.103 57.059 58.200 -0.064 0.000 0.852 146 S CB 1.961 65.132 63.200 -0.048 0.000 1.119 146 S HN -0.054 nan 8.310 nan 0.000 0.465 147 D N 3.583 123.898 120.400 -0.141 0.000 2.533 147 D HA 0.241 4.876 4.640 -0.007 0.000 0.236 147 D C -1.683 174.403 176.300 -0.355 0.000 1.137 147 D CA 0.041 53.803 54.000 -0.396 0.000 0.867 147 D CB 0.346 40.818 40.800 -0.545 0.000 1.170 147 D HN 0.479 nan 8.370 nan 0.000 0.474 148 P HA 0.316 nan 4.420 nan 0.000 0.278 148 P C -2.679 174.571 177.300 -0.083 0.000 1.266 148 P CA -1.334 61.670 63.100 -0.160 0.000 0.807 148 P CB 0.387 32.034 31.700 -0.089 0.000 1.094 149 P HA 0.358 nan 4.420 nan 0.000 0.284 149 P C -0.462 176.887 177.300 0.082 0.000 1.253 149 P CA -0.270 62.864 63.100 0.056 0.000 0.800 149 P CB 0.971 32.691 31.700 0.034 0.000 0.961 150 I N -0.619 120.017 120.570 0.110 0.000 2.740 150 I HA 0.643 4.809 4.170 -0.007 0.000 0.303 150 I C -2.585 173.565 176.117 0.055 0.000 1.044 150 I CA -3.176 58.176 61.300 0.086 0.000 1.064 150 I CB 1.148 39.205 38.000 0.096 0.000 1.249 150 I HN 0.076 nan 8.210 nan 0.000 0.433 151 P HA 0.103 nan 4.420 nan 0.000 0.266 151 P C -0.663 176.655 177.300 0.030 0.000 1.193 151 P CA -0.278 62.844 63.100 0.037 0.000 0.770 151 P CB 0.515 32.240 31.700 0.041 0.000 0.836 152 V N 3.353 123.283 119.914 0.025 0.000 2.470 152 V HA 0.151 4.266 4.120 -0.007 0.000 0.276 152 V C 0.295 176.398 176.094 0.014 0.000 1.040 152 V CA 0.583 62.894 62.300 0.018 0.000 1.008 152 V CB 0.488 32.321 31.823 0.016 0.000 0.990 152 V HN 0.572 nan 8.190 nan 0.000 0.477 153 D N 4.145 124.551 120.400 0.009 0.000 2.602 153 D HA 0.297 4.933 4.640 -0.007 0.000 0.245 153 D C 0.759 177.059 176.300 0.001 0.000 1.325 153 D CA -0.618 53.386 54.000 0.008 0.000 0.952 153 D CB 1.519 42.327 40.800 0.013 0.000 1.317 153 D HN 0.399 nan 8.370 nan 0.000 0.577 154 R N 0.738 121.238 120.500 -0.000 0.000 2.307 154 R HA -0.005 4.331 4.340 -0.007 0.000 0.199 154 R C 1.490 177.787 176.300 -0.005 0.000 1.000 154 R CA 0.858 56.956 56.100 -0.003 0.000 1.023 154 R CB 0.072 30.371 30.300 -0.003 0.000 0.908 154 R HN 0.391 nan 8.270 nan 0.000 0.473 155 T N -1.793 112.760 114.554 -0.003 0.000 3.252 155 T HA 0.078 4.424 4.350 -0.007 0.000 0.250 155 T C 0.721 175.417 174.700 -0.007 0.000 1.123 155 T CA 0.117 62.215 62.100 -0.003 0.000 1.006 155 T CB -0.014 68.856 68.868 0.003 0.000 0.992 155 T HN -0.073 nan 8.240 nan 0.000 0.547 156 L N 2.252 123.468 121.223 -0.013 0.000 2.934 156 L HA 0.478 4.814 4.340 -0.007 0.000 0.233 156 L C 0.289 177.144 176.870 -0.025 0.000 1.358 156 L CA -0.439 54.386 54.840 -0.024 0.000 1.233 156 L CB -1.462 40.575 42.059 -0.037 0.000 1.594 156 L HN 0.376 nan 8.230 nan 0.000 0.439 157 I N 0.000 120.558 120.570 -0.019 0.000 2.984 157 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 157 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 157 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 157 I HN 0.000 nan 8.210 nan 0.000 0.494