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 2bmv_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKIGIFFGTD SGNAEAIAEK ISKAIGNAEV VDVAKASKEQ FNSFTKVILV DATA SEQUENCE APTAGAGDLQ TDWEDFLGTL EASDFANKTI GLVGLGDQDT YSETFAEGIF DATA SEQUENCE HIYEKAKAGK VVGQTSTDGY HFEASKAVEG GKFVGLVIDE DNQDDLTDER DATA SEQUENCE ISKWVEQVKG SFA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.979 174.900 0.132 0.000 0.946 2 G CA 0.000 45.147 45.100 0.078 0.000 0.502 3 K N -0.112 120.391 120.400 0.172 0.000 2.567 3 K HA 0.423 4.743 4.320 -0.000 0.000 0.218 3 K C -0.141 176.668 176.600 0.348 0.000 1.440 3 K CA -0.202 56.223 56.287 0.230 0.000 0.995 3 K CB 0.672 33.247 32.500 0.125 0.000 1.186 3 K HN 0.319 nan 8.250 nan 0.000 0.593 4 I N 2.926 123.624 120.570 0.213 0.000 2.396 4 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 4 I C 0.287 176.346 176.117 -0.097 0.000 1.056 4 I CA -0.468 60.898 61.300 0.111 0.000 1.365 4 I CB 1.380 39.359 38.000 -0.036 0.000 1.407 4 I HN 0.191 nan 8.210 nan 0.000 0.509 5 G N 7.705 116.225 108.800 -0.466 0.000 2.329 5 G HA2 0.605 4.565 3.960 -0.000 0.000 0.309 5 G HA3 0.605 4.565 3.960 -0.000 0.000 0.309 5 G C -0.399 174.141 174.900 -0.600 0.000 1.110 5 G CA -0.447 43.859 45.100 -1.323 0.000 0.923 5 G HN 0.560 nan 8.290 nan 0.000 0.430 6 I N 2.687 122.931 120.570 -0.544 0.000 2.337 6 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 6 I C -0.761 175.197 176.117 -0.265 0.000 1.041 6 I CA -0.509 60.674 61.300 -0.195 0.000 1.199 6 I CB 0.907 38.853 38.000 -0.090 0.000 1.370 6 I HN 0.258 nan 8.210 nan 0.000 0.470 7 F N 7.192 127.201 119.950 0.098 0.000 2.405 7 F HA 0.437 4.964 4.527 -0.001 0.000 0.355 7 F C 0.154 176.099 175.800 0.241 0.000 1.121 7 F CA -0.637 57.393 58.000 0.051 0.000 1.112 7 F CB 0.811 39.874 39.000 0.105 0.000 1.126 7 F HN 0.291 nan 8.300 nan 0.000 0.481 8 F N 0.889 120.920 119.950 0.136 0.000 2.579 8 F HA 0.997 5.524 4.527 -0.000 0.000 0.324 8 F C -0.382 175.414 175.800 -0.006 0.000 1.058 8 F CA -1.500 56.615 58.000 0.193 0.000 0.944 8 F CB 1.581 40.631 39.000 0.083 0.000 1.245 8 F HN 0.516 nan 8.300 nan 0.000 0.477 9 G N 0.209 109.192 108.800 0.304 0.000 2.638 9 G HA2 0.555 4.515 3.960 -0.000 0.000 0.302 9 G HA3 0.555 4.515 3.960 -0.000 0.000 0.302 9 G C -1.855 173.268 174.900 0.371 0.000 1.365 9 G CA -0.917 44.265 45.100 0.137 0.000 0.987 9 G HN 0.934 nan 8.290 nan 0.000 0.495 10 T N 0.027 114.745 114.554 0.273 0.000 3.012 10 T HA 0.397 4.747 4.350 -0.000 0.000 0.330 10 T C -0.584 174.197 174.700 0.136 0.000 1.321 10 T CA -0.529 61.701 62.100 0.217 0.000 1.067 10 T CB 1.854 70.859 68.868 0.228 0.000 1.235 10 T HN 0.293 nan 8.240 nan 0.000 0.479 11 D N 1.509 121.968 120.400 0.099 0.000 2.324 11 D HA 0.062 4.701 4.640 -0.000 0.000 0.212 11 D C 1.952 178.286 176.300 0.056 0.000 0.984 11 D CA 1.122 55.164 54.000 0.070 0.000 0.885 11 D CB 0.454 41.290 40.800 0.060 0.000 0.996 11 D HN 0.562 nan 8.370 nan 0.000 0.505 12 S N -1.175 114.557 115.700 0.053 0.000 2.502 12 S HA 0.322 4.792 4.470 -0.000 0.000 0.215 12 S C 1.746 176.357 174.600 0.020 0.000 1.009 12 S CA 0.927 59.147 58.200 0.034 0.000 0.908 12 S CB 1.041 64.261 63.200 0.033 0.000 0.801 12 S HN 0.230 nan 8.310 nan 0.000 0.505 13 G N 1.844 110.655 108.800 0.020 0.000 2.213 13 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.236 13 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.236 13 G C 0.739 175.602 174.900 -0.062 0.000 0.991 13 G CA 0.360 45.447 45.100 -0.022 0.000 0.629 13 G HN 0.552 nan 8.290 nan 0.000 0.517 14 N N 0.781 119.462 118.700 -0.032 0.000 2.244 14 N HA 0.146 4.886 4.740 -0.000 0.000 0.183 14 N C 2.612 178.083 175.510 -0.065 0.000 1.016 14 N CA 1.158 54.182 53.050 -0.043 0.000 0.866 14 N CB -0.167 38.310 38.487 -0.016 0.000 0.980 14 N HN 0.614 nan 8.380 nan 0.000 0.430 15 A N 1.069 123.867 122.820 -0.036 0.000 1.969 15 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 15 A C 2.023 179.497 177.584 -0.182 0.000 1.169 15 A CA 1.160 53.185 52.037 -0.020 0.000 0.635 15 A CB -0.365 18.711 19.000 0.127 0.000 0.810 15 A HN 0.358 nan 8.150 nan 0.000 0.445 16 E N -0.011 119.931 120.200 -0.430 0.000 2.047 16 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 16 E C 2.089 178.396 176.600 -0.488 0.000 0.987 16 E CA 0.998 56.819 56.400 -0.966 0.000 0.799 16 E CB -0.260 28.801 29.700 -1.065 0.000 0.752 16 E HN 0.509 nan 8.360 nan 0.000 0.449 17 A N 1.148 123.797 122.820 -0.285 0.000 1.972 17 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 17 A C 2.099 179.602 177.584 -0.135 0.000 1.169 17 A CA 1.030 52.962 52.037 -0.175 0.000 0.635 17 A CB -0.421 18.509 19.000 -0.116 0.000 0.810 17 A HN 0.325 nan 8.150 nan 0.000 0.446 18 I N -0.089 120.405 120.570 -0.127 0.000 2.252 18 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 18 I C 2.952 179.019 176.117 -0.084 0.000 1.102 18 I CA 1.363 62.609 61.300 -0.091 0.000 1.385 18 I CB -1.622 36.328 38.000 -0.083 0.000 1.064 18 I HN 0.359 nan 8.210 nan 0.000 0.414 19 A N 0.634 123.391 122.820 -0.104 0.000 1.908 19 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 19 A C 2.202 179.744 177.584 -0.070 0.000 1.181 19 A CA 1.561 53.561 52.037 -0.062 0.000 0.627 19 A CB -0.439 18.529 19.000 -0.054 0.000 0.818 19 A HN 0.390 nan 8.150 nan 0.000 0.445 20 E N 0.012 120.145 120.200 -0.112 0.000 2.072 20 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 20 E C 1.987 178.556 176.600 -0.052 0.000 0.982 20 E CA 1.146 57.495 56.400 -0.084 0.000 0.803 20 E CB -0.297 29.342 29.700 -0.102 0.000 0.755 20 E HN 0.670 nan 8.360 nan 0.000 0.453 21 K N 0.588 120.958 120.400 -0.049 0.000 2.063 21 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 21 K C 2.303 178.902 176.600 -0.002 0.000 1.048 21 K CA 1.060 57.332 56.287 -0.024 0.000 0.928 21 K CB -0.169 32.317 32.500 -0.024 0.000 0.713 21 K HN 0.089 nan 8.250 nan 0.000 0.442 22 I N 0.379 120.951 120.570 0.004 0.000 2.179 22 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 22 I C 2.625 178.750 176.117 0.012 0.000 1.088 22 I CA 1.024 62.349 61.300 0.042 0.000 1.357 22 I CB -0.382 37.656 38.000 0.063 0.000 1.051 22 I HN 0.180 nan 8.210 nan 0.000 0.409 23 S N 0.789 116.480 115.700 -0.015 0.000 2.374 23 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 23 S C 2.088 176.676 174.600 -0.020 0.000 1.037 23 S CA 1.469 59.651 58.200 -0.030 0.000 1.024 23 S CB -0.101 63.076 63.200 -0.038 0.000 0.861 23 S HN 0.281 nan 8.310 nan 0.000 0.456 24 K N 0.940 121.332 120.400 -0.014 0.000 2.103 24 K HA 0.074 4.394 4.320 -0.000 0.000 0.204 24 K C 2.428 179.028 176.600 -0.000 0.000 1.052 24 K CA 1.041 57.323 56.287 -0.008 0.000 0.945 24 K CB -0.680 31.815 32.500 -0.008 0.000 0.722 24 K HN 0.458 nan 8.250 nan 0.000 0.443 25 A N 1.762 124.587 122.820 0.008 0.000 1.845 25 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 25 A C 2.194 179.782 177.584 0.008 0.000 1.195 25 A CA 1.393 53.441 52.037 0.018 0.000 0.616 25 A CB -0.571 18.454 19.000 0.042 0.000 0.832 25 A HN 0.269 nan 8.150 nan 0.000 0.443 26 I N -1.983 118.583 120.570 -0.007 0.000 2.480 26 I HA 0.253 4.422 4.170 -0.000 0.000 0.251 26 I C 1.139 177.243 176.117 -0.022 0.000 1.124 26 I CA 1.088 62.370 61.300 -0.030 0.000 1.444 26 I CB -0.085 37.859 38.000 -0.093 0.000 1.098 26 I HN 0.616 nan 8.210 nan 0.000 0.428 27 G N 0.873 109.662 108.800 -0.019 0.000 2.781 27 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.683 27 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.683 27 G C 0.230 175.126 174.900 -0.007 0.000 1.390 27 G CA 0.021 45.116 45.100 -0.008 0.000 0.850 27 G HN 0.690 nan 8.290 nan 0.000 0.557 28 N N -1.763 116.942 118.700 0.009 0.000 2.721 28 N HA -0.009 4.731 4.740 -0.000 0.000 0.249 28 N C 0.246 175.775 175.510 0.032 0.000 1.072 28 N CA 1.375 54.441 53.050 0.026 0.000 0.710 28 N CB -0.974 37.536 38.487 0.039 0.000 0.993 28 N HN 2.226 nan 8.380 nan 0.000 0.547 29 A N 0.309 123.134 122.820 0.010 0.000 2.430 29 A HA 0.760 5.080 4.320 -0.000 0.000 0.300 29 A C -0.774 176.810 177.584 -0.001 0.000 1.124 29 A CA -0.596 51.434 52.037 -0.011 0.000 0.766 29 A CB 1.514 20.474 19.000 -0.067 0.000 1.328 29 A HN 0.296 nan 8.150 nan 0.000 0.424 30 E N 0.386 120.566 120.200 -0.033 0.000 2.222 30 E HA 0.492 4.842 4.350 -0.000 0.000 0.267 30 E C -1.365 175.127 176.600 -0.179 0.000 0.884 30 E CA -0.580 55.795 56.400 -0.040 0.000 0.764 30 E CB 2.056 31.816 29.700 0.099 0.000 1.169 30 E HN 0.308 nan 8.360 nan 0.000 0.413 31 V N 2.564 122.412 119.914 -0.110 0.000 2.398 31 V HA 0.421 4.540 4.120 -0.000 0.000 0.286 31 V C -0.166 175.881 176.094 -0.078 0.000 1.026 31 V CA -0.712 61.537 62.300 -0.084 0.000 0.868 31 V CB 1.567 33.397 31.823 0.013 0.000 0.982 31 V HN 0.385 nan 8.190 nan 0.000 0.443 32 V N 3.102 122.880 119.914 -0.226 0.000 2.686 32 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 32 V C -0.656 175.086 176.094 -0.588 0.000 1.065 32 V CA -0.765 61.321 62.300 -0.356 0.000 0.894 32 V CB 2.187 33.661 31.823 -0.581 0.000 1.004 32 V HN 0.841 nan 8.190 nan 0.000 0.424 33 D N 2.739 122.717 120.400 -0.703 0.000 2.317 33 D HA 0.186 4.826 4.640 -0.000 0.000 0.252 33 D C 1.167 176.988 176.300 -0.799 0.000 1.174 33 D CA -0.095 53.176 54.000 -1.214 0.000 0.866 33 D CB 2.066 42.447 40.800 -0.698 0.000 1.127 33 D HN 0.458 nan 8.370 nan 0.000 0.467 34 V N 3.057 122.402 119.914 -0.948 0.000 2.720 34 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 34 V C 2.020 177.655 176.094 -0.763 0.000 1.082 34 V CA 1.683 63.307 62.300 -1.126 0.000 1.101 34 V CB -1.099 29.776 31.823 -1.580 0.000 0.693 34 V HN 0.531 nan 8.190 nan 0.000 0.479 35 A N 0.482 122.992 122.820 -0.517 0.000 2.024 35 A HA -0.121 4.198 4.320 -0.000 0.000 0.220 35 A C 2.188 179.635 177.584 -0.228 0.000 1.164 35 A CA 1.976 53.838 52.037 -0.291 0.000 0.643 35 A CB -0.402 18.477 19.000 -0.202 0.000 0.806 35 A HN 0.672 nan 8.150 nan 0.000 0.451 36 K N -1.262 118.979 120.400 -0.265 0.000 2.414 36 K HA 0.466 4.786 4.320 -0.000 0.000 0.204 36 K C 0.067 176.581 176.600 -0.144 0.000 1.026 36 K CA 0.273 56.461 56.287 -0.164 0.000 1.108 36 K CB 0.769 33.190 32.500 -0.132 0.000 0.855 36 K HN 0.401 nan 8.250 nan 0.000 0.517 37 A N 1.060 123.740 122.820 -0.234 0.000 2.322 37 A HA 0.712 5.032 4.320 -0.000 0.000 0.327 37 A C -0.216 177.387 177.584 0.032 0.000 1.134 37 A CA -0.564 51.386 52.037 -0.145 0.000 0.831 37 A CB 1.143 19.989 19.000 -0.257 0.000 1.288 37 A HN 0.128 nan 8.150 nan 0.000 0.472 38 S N -0.464 115.379 115.700 0.237 0.000 2.667 38 S HA 0.458 4.928 4.470 -0.000 0.000 0.292 38 S C 0.724 175.528 174.600 0.339 0.000 1.126 38 S CA -0.273 58.106 58.200 0.299 0.000 0.881 38 S CB 1.571 64.855 63.200 0.139 0.000 1.132 38 S HN 0.837 nan 8.310 nan 0.000 0.492 39 K N 0.541 121.007 120.400 0.109 0.000 2.074 39 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 39 K C 1.438 178.110 176.600 0.119 0.000 1.048 39 K CA 2.121 58.411 56.287 0.006 0.000 0.926 39 K CB -0.373 32.088 32.500 -0.065 0.000 0.713 39 K HN 0.642 nan 8.250 nan 0.000 0.444 40 E N 0.658 120.923 120.200 0.108 0.000 2.033 40 E HA -0.265 4.084 4.350 -0.000 0.000 0.199 40 E C 2.029 178.724 176.600 0.158 0.000 1.011 40 E CA 1.848 58.308 56.400 0.101 0.000 0.815 40 E CB -0.238 29.504 29.700 0.070 0.000 0.755 40 E HN 0.359 nan 8.360 nan 0.000 0.451 41 Q N -0.603 119.337 119.800 0.235 0.000 2.096 41 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 41 Q C 1.908 178.264 176.000 0.593 0.000 0.982 41 Q CA 1.490 57.511 55.803 0.363 0.000 0.850 41 Q CB -0.428 28.560 28.738 0.416 0.000 0.901 41 Q HN 0.309 nan 8.270 nan 0.000 0.422 42 F N 0.890 121.028 119.950 0.314 0.000 2.126 42 F HA -0.179 4.348 4.527 -0.001 0.000 0.299 42 F C 1.330 177.268 175.800 0.231 0.000 1.096 42 F CA 1.527 59.623 58.000 0.160 0.000 1.255 42 F CB -0.240 38.669 39.000 -0.151 0.000 0.997 42 F HN 0.214 nan 8.300 nan 0.000 0.479 43 N N -0.442 118.367 118.700 0.181 0.000 2.461 43 N HA -0.034 4.705 4.740 -0.000 0.000 0.188 43 N C 1.590 177.100 175.510 0.001 0.000 1.134 43 N CA 0.884 53.952 53.050 0.030 0.000 0.878 43 N CB -0.388 38.118 38.487 0.032 0.000 0.972 43 N HN 0.330 nan 8.380 nan 0.000 0.456 44 S N -0.852 114.845 115.700 -0.005 0.000 2.605 44 S HA 0.218 4.688 4.470 -0.000 0.000 0.217 44 S C 0.069 174.342 174.600 -0.545 0.000 0.958 44 S CA -0.408 57.637 58.200 -0.258 0.000 0.919 44 S CB -0.312 62.676 63.200 -0.353 0.000 0.780 44 S HN 0.012 nan 8.310 nan 0.000 0.507 45 F N 0.911 120.869 119.950 0.012 0.000 2.563 45 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 45 F C 1.422 177.189 175.800 -0.054 0.000 1.076 45 F CA -0.803 57.201 58.000 0.007 0.000 0.921 45 F CB 1.867 40.907 39.000 0.068 0.000 1.209 45 F HN 0.064 nan 8.300 nan 0.000 0.462 46 T N -2.733 111.916 114.554 0.158 0.000 3.022 46 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 46 T C 0.189 174.945 174.700 0.093 0.000 1.060 46 T CA 0.089 62.232 62.100 0.072 0.000 1.013 46 T CB -0.029 68.867 68.868 0.047 0.000 0.982 46 T HN 0.342 nan 8.240 nan 0.000 0.508 47 K N 1.892 122.409 120.400 0.194 0.000 2.443 47 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 47 K C -1.145 175.667 176.600 0.354 0.000 0.933 47 K CA -0.783 55.671 56.287 0.279 0.000 0.792 47 K CB 2.971 35.703 32.500 0.387 0.000 1.185 47 K HN 0.221 nan 8.250 nan 0.000 0.425 48 V N -0.351 119.816 119.914 0.421 0.000 3.049 48 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 48 V C -0.736 175.630 176.094 0.454 0.000 1.148 48 V CA -1.082 61.426 62.300 0.347 0.000 0.990 48 V CB 1.994 33.987 31.823 0.284 0.000 1.039 48 V HN 0.691 nan 8.190 nan 0.000 0.430 49 I N 3.502 124.264 120.570 0.319 0.000 2.436 49 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 49 I C -1.315 175.035 176.117 0.388 0.000 1.010 49 I CA -0.656 60.848 61.300 0.339 0.000 1.098 49 I CB 1.921 40.036 38.000 0.191 0.000 1.266 49 I HN 0.386 nan 8.210 nan 0.000 0.434 50 L N 7.890 129.345 121.223 0.387 0.000 2.294 50 L HA 0.455 4.794 4.340 -0.000 0.000 0.283 50 L C -0.350 176.647 176.870 0.212 0.000 1.015 50 L CA -0.579 54.518 54.840 0.429 0.000 0.831 50 L CB 1.517 43.766 42.059 0.318 0.000 1.217 50 L HN 0.221 nan 8.230 nan 0.000 0.420 51 V N 3.033 123.147 119.914 0.334 0.000 2.313 51 V HA 0.856 4.975 4.120 -0.000 0.000 0.278 51 V C 0.129 176.383 176.094 0.267 0.000 1.017 51 V CA -0.625 61.791 62.300 0.193 0.000 0.823 51 V CB 1.202 33.143 31.823 0.196 0.000 1.010 51 V HN 0.804 nan 8.190 nan 0.000 0.443 52 A N 7.693 130.498 122.820 -0.025 0.000 2.375 52 A HA 0.926 5.246 4.320 -0.000 0.000 0.295 52 A C -2.936 174.604 177.584 -0.073 0.000 1.066 52 A CA -1.572 50.408 52.037 -0.096 0.000 0.722 52 A CB 2.002 20.579 19.000 -0.705 0.000 1.206 52 A HN 0.547 nan 8.150 nan 0.000 0.435 53 P HA 0.387 nan 4.420 nan 0.000 0.276 53 P C -0.241 177.039 177.300 -0.035 0.000 1.252 53 P CA 0.018 63.107 63.100 -0.017 0.000 0.802 53 P CB 0.955 32.678 31.700 0.038 0.000 1.035 54 T N 0.635 115.147 114.554 -0.070 0.000 2.845 54 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 54 T C -0.050 174.610 174.700 -0.067 0.000 0.980 54 T CA -0.104 61.946 62.100 -0.083 0.000 1.071 54 T CB 0.648 69.430 68.868 -0.143 0.000 0.941 54 T HN 0.476 nan 8.240 nan 0.000 0.487 55 A N 2.458 125.238 122.820 -0.068 0.000 2.303 55 A HA 0.826 5.146 4.320 -0.000 0.000 0.320 55 A C 0.953 178.453 177.584 -0.140 0.000 1.192 55 A CA 0.063 52.064 52.037 -0.060 0.000 0.821 55 A CB 0.238 19.230 19.000 -0.012 0.000 1.188 55 A HN 1.313 nan 8.150 nan 0.000 0.492 56 G N 1.415 110.118 108.800 -0.162 0.000 2.574 56 G HA2 0.163 4.123 3.960 -0.000 0.000 0.286 56 G HA3 0.163 4.123 3.960 -0.000 0.000 0.286 56 G C 0.737 175.212 174.900 -0.707 0.000 1.212 56 G CA 0.296 45.262 45.100 -0.223 0.000 0.979 56 G HN 2.349 nan 8.290 nan 0.000 0.557 57 A N 0.372 122.971 122.820 -0.369 0.000 3.078 57 A HA 0.675 4.994 4.320 -0.000 0.000 0.279 57 A C 1.770 179.246 177.584 -0.180 0.000 1.594 57 A CA 1.432 53.276 52.037 -0.322 0.000 1.301 57 A CB -1.049 17.951 19.000 -0.001 0.000 1.162 57 A HN 2.859 nan 8.150 nan 0.000 0.585 58 G N 0.791 109.451 108.800 -0.232 0.000 2.175 58 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 58 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 58 G C -0.073 174.885 174.900 0.096 0.000 0.982 58 G CA 0.151 45.217 45.100 -0.057 0.000 0.641 58 G HN 0.610 nan 8.290 nan 0.000 0.527 59 D N -0.132 120.269 120.400 0.002 0.000 2.368 59 D HA 0.468 5.108 4.640 -0.000 0.000 0.240 59 D C 0.658 176.958 176.300 0.002 0.000 1.169 59 D CA -0.341 53.643 54.000 -0.028 0.000 0.906 59 D CB 1.028 41.786 40.800 -0.070 0.000 1.187 59 D HN 0.261 nan 8.370 nan 0.000 0.435 60 L N 1.704 122.908 121.223 -0.031 0.000 2.350 60 L HA 0.117 4.457 4.340 -0.000 0.000 0.275 60 L C 0.251 177.149 176.870 0.047 0.000 1.099 60 L CA -0.234 54.624 54.840 0.029 0.000 0.808 60 L CB 0.874 42.949 42.059 0.027 0.000 1.149 60 L HN 0.252 nan 8.230 nan 0.000 0.442 61 Q N 2.242 122.096 119.800 0.089 0.000 2.342 61 Q HA -0.100 4.239 4.340 -0.000 0.000 0.330 61 Q C 0.517 176.601 176.000 0.141 0.000 1.117 61 Q CA 1.069 56.944 55.803 0.121 0.000 1.010 61 Q CB 1.001 29.845 28.738 0.176 0.000 1.204 61 Q HN 0.950 nan 8.270 nan 0.000 0.400 62 T N 3.757 118.363 114.554 0.087 0.000 2.684 62 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 62 T C 0.958 175.701 174.700 0.071 0.000 1.036 62 T CA 1.563 63.701 62.100 0.063 0.000 1.148 62 T CB -0.076 68.814 68.868 0.036 0.000 0.863 62 T HN 0.594 nan 8.240 nan 0.000 0.436 63 D N -0.012 120.419 120.400 0.053 0.000 2.104 63 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 63 D C 1.821 178.129 176.300 0.015 0.000 0.994 63 D CA 1.012 55.004 54.000 -0.012 0.000 0.830 63 D CB -0.375 40.368 40.800 -0.095 0.000 0.959 63 D HN 0.531 nan 8.370 nan 0.000 0.452 64 W N 1.730 123.046 121.300 0.027 0.000 2.335 64 W HA -0.150 4.511 4.660 0.001 0.000 0.311 64 W C 2.599 179.155 176.519 0.063 0.000 1.213 64 W CA 1.139 58.525 57.345 0.069 0.000 1.274 64 W CB -0.084 29.411 29.460 0.058 0.000 1.148 64 W HN 0.045 nan 8.180 nan 0.000 0.498 65 E N 0.227 120.603 120.200 0.293 0.000 2.049 65 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 65 E C 1.688 178.352 176.600 0.106 0.000 1.007 65 E CA 1.895 58.383 56.400 0.146 0.000 0.809 65 E CB -0.205 29.528 29.700 0.055 0.000 0.749 65 E HN 0.155 nan 8.360 nan 0.000 0.450 66 D N -0.269 120.184 120.400 0.088 0.000 2.123 66 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 66 D C 1.662 178.001 176.300 0.065 0.000 0.992 66 D CA 0.839 54.871 54.000 0.052 0.000 0.833 66 D CB -0.407 40.414 40.800 0.035 0.000 0.954 66 D HN 0.197 nan 8.370 nan 0.000 0.455 67 F N 1.136 121.029 119.950 -0.095 0.000 2.113 67 F HA -0.087 4.439 4.527 -0.001 0.000 0.297 67 F C 2.078 177.810 175.800 -0.113 0.000 1.103 67 F CA 0.577 58.466 58.000 -0.185 0.000 1.248 67 F CB -0.485 38.265 39.000 -0.416 0.000 0.999 67 F HN -0.120 nan 8.300 nan 0.000 0.475 68 L N 0.693 121.923 121.223 0.012 0.000 2.191 68 L HA 0.004 4.344 4.340 -0.000 0.000 0.212 68 L C 2.385 179.191 176.870 -0.106 0.000 1.103 68 L CA 1.996 56.822 54.840 -0.023 0.000 0.769 68 L CB -1.462 40.709 42.059 0.186 0.000 0.908 68 L HN 0.231 nan 8.230 nan 0.000 0.438 69 G N -2.099 106.657 108.800 -0.073 0.000 2.471 69 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 69 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 69 G C 1.407 176.243 174.900 -0.107 0.000 1.125 69 G CA 1.044 46.102 45.100 -0.069 0.000 0.775 69 G HN 0.514 nan 8.290 nan 0.000 0.548 70 T N -1.466 112.980 114.554 -0.181 0.000 3.081 70 T HA 0.424 4.774 4.350 -0.000 0.000 0.250 70 T C 0.773 175.334 174.700 -0.232 0.000 1.100 70 T CA -0.305 61.685 62.100 -0.183 0.000 1.038 70 T CB -0.043 68.715 68.868 -0.183 0.000 0.962 70 T HN 0.056 nan 8.240 nan 0.000 0.516 71 L N 2.215 123.262 121.223 -0.293 0.000 2.322 71 L HA 0.622 4.962 4.340 -0.000 0.000 0.279 71 L C 0.240 177.080 176.870 -0.049 0.000 1.036 71 L CA -1.049 53.647 54.840 -0.241 0.000 0.807 71 L CB 1.468 43.279 42.059 -0.414 0.000 1.226 71 L HN 0.399 nan 8.230 nan 0.000 0.433 72 E N 1.654 121.862 120.200 0.014 0.000 2.281 72 E HA 0.566 4.916 4.350 -0.000 0.000 0.257 72 E C 0.339 177.056 176.600 0.194 0.000 0.971 72 E CA -0.621 55.818 56.400 0.066 0.000 0.839 72 E CB 1.702 31.414 29.700 0.020 0.000 1.238 72 E HN 0.542 nan 8.360 nan 0.000 0.412 73 A N 0.870 123.768 122.820 0.131 0.000 2.070 73 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 73 A C 2.125 179.830 177.584 0.202 0.000 1.159 73 A CA 1.737 53.870 52.037 0.159 0.000 0.656 73 A CB -1.008 17.992 19.000 -0.000 0.000 0.800 73 A HN 0.654 nan 8.150 nan 0.000 0.453 74 S N -0.017 115.758 115.700 0.124 0.000 2.474 74 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 74 S C 1.035 175.694 174.600 0.098 0.000 0.997 74 S CA 1.085 59.339 58.200 0.091 0.000 0.949 74 S CB -0.356 62.871 63.200 0.045 0.000 0.766 74 S HN 0.562 nan 8.310 nan 0.000 0.517 75 D N 0.399 120.871 120.400 0.119 0.000 2.348 75 D HA 0.073 4.713 4.640 -0.000 0.000 0.216 75 D C 0.742 177.005 176.300 -0.061 0.000 0.970 75 D CA 0.792 54.801 54.000 0.015 0.000 0.889 75 D CB -0.103 40.663 40.800 -0.058 0.000 0.912 75 D HN 0.527 nan 8.370 nan 0.000 0.524 76 F N 0.685 120.710 119.950 0.126 0.000 2.602 76 F HA 0.268 4.795 4.527 -0.000 0.000 0.284 76 F C 2.404 178.225 175.800 0.035 0.000 1.111 76 F CA -0.112 57.954 58.000 0.110 0.000 1.405 76 F CB -0.462 38.601 39.000 0.105 0.000 1.121 76 F HN -0.164 nan 8.300 nan 0.000 0.603 77 A N 1.296 124.234 122.820 0.197 0.000 1.948 77 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 77 A C 1.551 179.171 177.584 0.061 0.000 1.177 77 A CA 2.167 54.263 52.037 0.099 0.000 0.636 77 A CB -1.522 17.515 19.000 0.062 0.000 0.815 77 A HN 0.628 nan 8.150 nan 0.000 0.449 78 N N -1.334 117.393 118.700 0.044 0.000 2.346 78 N HA 0.214 4.954 4.740 -0.000 0.000 0.225 78 N C -0.308 175.207 175.510 0.009 0.000 1.144 78 N CA -0.186 52.875 53.050 0.018 0.000 0.837 78 N CB 0.121 38.612 38.487 0.007 0.000 1.069 78 N HN 0.343 nan 8.380 nan 0.000 0.487 79 K N -0.539 119.877 120.400 0.026 0.000 2.385 79 K HA 0.347 4.667 4.320 -0.000 0.000 0.248 79 K C -0.915 175.700 176.600 0.025 0.000 0.955 79 K CA -0.846 55.450 56.287 0.016 0.000 0.816 79 K CB 1.932 34.426 32.500 -0.009 0.000 1.250 79 K HN -0.052 nan 8.250 nan 0.000 0.434 80 T N 2.560 117.106 114.554 -0.013 0.000 2.817 80 T HA 0.416 4.765 4.350 -0.000 0.000 0.293 80 T C -0.106 174.618 174.700 0.039 0.000 0.964 80 T CA -0.371 61.676 62.100 -0.088 0.000 1.085 80 T CB 0.160 68.837 68.868 -0.319 0.000 0.921 80 T HN 0.269 nan 8.240 nan 0.000 0.502 81 I N 2.318 122.951 120.570 0.105 0.000 2.499 81 I HA 0.511 4.681 4.170 -0.000 0.000 0.288 81 I C 0.430 176.762 176.117 0.359 0.000 1.048 81 I CA -0.759 60.720 61.300 0.297 0.000 1.062 81 I CB 1.743 39.927 38.000 0.307 0.000 1.238 81 I HN 0.723 nan 8.210 nan 0.000 0.426 82 G N 6.664 115.809 108.800 0.575 0.000 2.416 82 G HA2 0.722 4.682 3.960 -0.000 0.000 0.324 82 G HA3 0.722 4.682 3.960 -0.000 0.000 0.324 82 G C -0.838 174.358 174.900 0.494 0.000 1.194 82 G CA -0.517 44.969 45.100 0.643 0.000 0.922 82 G HN 0.463 nan 8.290 nan 0.000 0.467 83 L N 1.503 122.940 121.223 0.356 0.000 2.322 83 L HA 0.662 5.002 4.340 -0.000 0.000 0.279 83 L C -0.491 176.326 176.870 -0.090 0.000 1.036 83 L CA -1.163 53.750 54.840 0.121 0.000 0.807 83 L CB 2.143 44.235 42.059 0.055 0.000 1.226 83 L HN 0.144 nan 8.230 nan 0.000 0.433 84 V N 1.448 121.246 119.914 -0.194 0.000 2.447 84 V HA 0.548 4.667 4.120 -0.000 0.000 0.292 84 V C 0.319 176.236 176.094 -0.294 0.000 1.021 84 V CA -0.490 61.593 62.300 -0.362 0.000 0.850 84 V CB 1.591 33.188 31.823 -0.377 0.000 1.005 84 V HN 0.896 nan 8.190 nan 0.000 0.426 85 G N 3.975 112.551 108.800 -0.374 0.000 2.389 85 G HA2 0.724 4.683 3.960 -0.000 0.000 0.328 85 G HA3 0.724 4.683 3.960 -0.000 0.000 0.328 85 G C -1.292 173.396 174.900 -0.354 0.000 1.133 85 G CA -0.512 44.361 45.100 -0.379 0.000 0.891 85 G HN 0.462 nan 8.290 nan 0.000 0.485 86 L N 0.651 121.711 121.223 -0.271 0.000 2.346 86 L HA 0.883 5.223 4.340 -0.000 0.000 0.274 86 L C 0.670 177.406 176.870 -0.224 0.000 1.007 86 L CA 0.009 54.731 54.840 -0.198 0.000 0.818 86 L CB 2.263 44.267 42.059 -0.091 0.000 1.284 86 L HN 0.867 nan 8.230 nan 0.000 0.424 87 G N 0.195 108.910 108.800 -0.141 0.000 2.600 87 G HA2 0.473 4.433 3.960 -0.000 0.000 0.293 87 G HA3 0.473 4.433 3.960 -0.000 0.000 0.293 87 G C -2.170 172.939 174.900 0.350 0.000 1.408 87 G CA -0.319 44.774 45.100 -0.012 0.000 0.782 87 G HN 0.380 nan 8.290 nan 0.000 0.482 88 D N -0.152 120.543 120.400 0.492 0.000 2.375 88 D HA 0.176 4.816 4.640 -0.000 0.000 0.259 88 D C 1.451 177.923 176.300 0.286 0.000 1.235 88 D CA -0.506 53.709 54.000 0.359 0.000 0.924 88 D CB 1.319 42.282 40.800 0.273 0.000 1.143 88 D HN 0.501 nan 8.370 nan 0.000 0.529 89 Q N 1.854 121.580 119.800 -0.124 0.000 2.170 89 Q HA -0.163 4.176 4.340 -0.000 0.000 0.203 89 Q C 0.078 176.003 176.000 -0.125 0.000 0.976 89 Q CA 1.082 56.545 55.803 -0.566 0.000 0.858 89 Q CB 0.152 28.232 28.738 -1.095 0.000 0.907 89 Q HN 0.244 nan 8.270 nan 0.000 0.433 90 D N 1.072 121.440 120.400 -0.053 0.000 2.097 90 D HA -0.076 4.563 4.640 -0.000 0.000 0.197 90 D C 1.669 177.931 176.300 -0.063 0.000 0.984 90 D CA 1.935 55.916 54.000 -0.032 0.000 0.826 90 D CB -0.255 40.531 40.800 -0.024 0.000 0.973 90 D HN 0.286 nan 8.370 nan 0.000 0.460 91 T N -0.839 113.642 114.554 -0.122 0.000 2.978 91 T HA -0.054 4.295 4.350 -0.000 0.000 0.262 91 T C 0.187 174.615 174.700 -0.453 0.000 1.063 91 T CA 0.653 62.547 62.100 -0.342 0.000 1.140 91 T CB 0.040 68.586 68.868 -0.536 0.000 0.886 91 T HN 0.106 nan 8.240 nan 0.000 0.470 92 Y N 0.707 121.056 120.300 0.081 0.000 2.495 92 Y HA 0.504 5.054 4.550 -0.001 0.000 0.362 92 Y C 1.428 177.415 175.900 0.144 0.000 0.956 92 Y CA -1.194 56.971 58.100 0.108 0.000 1.127 92 Y CB 0.282 38.817 38.460 0.124 0.000 1.173 92 Y HN -0.039 nan 8.280 nan 0.000 0.639 93 S N 0.200 116.026 115.700 0.211 0.000 2.419 93 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 93 S C 1.570 176.350 174.600 0.299 0.000 1.016 93 S CA 1.482 59.814 58.200 0.220 0.000 0.974 93 S CB 0.105 63.385 63.200 0.133 0.000 0.786 93 S HN 0.649 nan 8.310 nan 0.000 0.492 94 E N -0.827 119.518 120.200 0.242 0.000 2.474 94 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 94 E C 0.480 177.192 176.600 0.187 0.000 1.039 94 E CA 0.164 56.684 56.400 0.200 0.000 0.881 94 E CB 0.544 30.323 29.700 0.132 0.000 0.970 94 E HN 0.166 nan 8.360 nan 0.000 0.486 95 T N 0.228 114.915 114.554 0.222 0.000 3.641 95 T HA 0.078 4.427 4.350 -0.000 0.000 0.313 95 T C -0.784 173.989 174.700 0.121 0.000 0.952 95 T CA -0.496 61.677 62.100 0.122 0.000 1.004 95 T CB -0.303 68.607 68.868 0.071 0.000 1.209 95 T HN 0.045 nan 8.240 nan 0.000 0.493 96 F N 3.293 123.247 119.950 0.006 0.000 2.571 96 F HA 0.396 4.922 4.527 -0.001 0.000 0.390 96 F C 1.134 176.786 175.800 -0.247 0.000 1.043 96 F CA 0.212 58.137 58.000 -0.125 0.000 1.164 96 F CB -0.236 38.581 39.000 -0.304 0.000 1.049 96 F HN 0.414 nan 8.300 nan 0.000 0.552 97 A N 4.160 126.594 122.820 -0.644 0.000 2.826 97 A HA -0.346 3.973 4.320 -0.000 0.000 0.274 97 A C 1.798 179.100 177.584 -0.470 0.000 1.443 97 A CA 1.256 52.837 52.037 -0.760 0.000 0.833 97 A CB -2.595 15.565 19.000 -1.400 0.000 1.023 97 A HN 0.903 nan 8.150 nan 0.000 0.600 98 E N -0.502 119.530 120.200 -0.279 0.000 2.409 98 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 98 E C 2.086 178.628 176.600 -0.097 0.000 1.024 98 E CA 0.969 57.260 56.400 -0.182 0.000 0.861 98 E CB -0.605 29.007 29.700 -0.147 0.000 0.788 98 E HN 0.857 nan 8.360 nan 0.000 0.521 99 G N 2.217 110.970 108.800 -0.079 0.000 2.556 99 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 99 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 99 G C 1.552 176.420 174.900 -0.055 0.000 1.156 99 G CA 1.444 46.549 45.100 0.008 0.000 0.766 99 G HN 0.521 nan 8.290 nan 0.000 0.583 100 I N -1.919 118.551 120.570 -0.167 0.000 2.676 100 I HA 0.100 4.270 4.170 -0.000 0.000 0.259 100 I C 2.466 178.511 176.117 -0.119 0.000 1.194 100 I CA 0.924 62.106 61.300 -0.197 0.000 1.473 100 I CB -0.499 37.362 38.000 -0.232 0.000 1.096 100 I HN 0.120 nan 8.210 nan 0.000 0.443 101 F N 2.907 122.698 119.950 -0.264 0.000 2.126 101 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 101 F C 2.635 178.297 175.800 -0.230 0.000 1.096 101 F CA 1.800 59.652 58.000 -0.247 0.000 1.255 101 F CB -0.576 38.228 39.000 -0.327 0.000 0.997 101 F HN 0.048 nan 8.300 nan 0.000 0.479 102 H N 0.682 119.604 119.070 -0.246 0.000 2.387 102 H HA -0.138 4.418 4.556 0.000 0.000 0.299 102 H C 2.511 177.631 175.328 -0.348 0.000 1.099 102 H CA 2.101 57.940 56.048 -0.349 0.000 1.315 102 H CB -0.686 29.003 29.762 -0.122 0.000 1.380 102 H HN 0.386 nan 8.280 nan 0.000 0.513 103 I N 0.018 120.463 120.570 -0.208 0.000 2.252 103 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 103 I C 2.470 178.392 176.117 -0.325 0.000 1.102 103 I CA 1.085 62.215 61.300 -0.284 0.000 1.385 103 I CB -0.397 37.376 38.000 -0.379 0.000 1.064 103 I HN 0.090 nan 8.210 nan 0.000 0.414 104 Y N 2.110 122.185 120.300 -0.374 0.000 2.256 104 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 104 Y C 2.466 178.125 175.900 -0.401 0.000 1.155 104 Y CA 1.482 59.383 58.100 -0.332 0.000 1.203 104 Y CB -0.123 38.206 38.460 -0.218 0.000 0.980 104 Y HN 0.134 nan 8.280 nan 0.000 0.530 105 E N 0.349 120.247 120.200 -0.502 0.000 2.209 105 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 105 E C 1.800 178.124 176.600 -0.460 0.000 0.993 105 E CA 1.445 57.542 56.400 -0.504 0.000 0.819 105 E CB -0.061 29.326 29.700 -0.522 0.000 0.745 105 E HN 0.581 nan 8.360 nan 0.000 0.477 106 K N -0.331 119.743 120.400 -0.543 0.000 2.262 106 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 106 K C 2.057 178.099 176.600 -0.930 0.000 1.058 106 K CA 0.610 56.514 56.287 -0.638 0.000 0.974 106 K CB 0.125 32.257 32.500 -0.614 0.000 0.910 106 K HN -0.026 nan 8.250 nan 0.000 0.484 107 A N 2.702 124.828 122.820 -1.157 0.000 2.070 107 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 107 A C 1.859 179.198 177.584 -0.407 0.000 1.159 107 A CA 1.468 53.000 52.037 -0.842 0.000 0.656 107 A CB -0.493 18.249 19.000 -0.430 0.000 0.800 107 A HN 0.333 nan 8.150 nan 0.000 0.453 108 K N -0.246 119.771 120.400 -0.639 0.000 2.515 108 K HA 0.177 4.497 4.320 -0.000 0.000 0.196 108 K C 1.592 178.012 176.600 -0.300 0.000 1.038 108 K CA 0.976 56.889 56.287 -0.623 0.000 0.967 108 K CB -0.343 31.448 32.500 -1.182 0.000 0.780 108 K HN 0.245 nan 8.250 nan 0.000 0.483 109 A N 1.792 124.474 122.820 -0.230 0.000 2.015 109 A HA 0.087 4.406 4.320 -0.000 0.000 0.219 109 A C 1.448 179.018 177.584 -0.024 0.000 1.163 109 A CA 1.063 53.042 52.037 -0.097 0.000 0.646 109 A CB -0.564 18.404 19.000 -0.052 0.000 0.806 109 A HN 0.514 nan 8.150 nan 0.000 0.448 110 G N -0.913 107.891 108.800 0.007 0.000 2.531 110 G HA2 0.394 4.354 3.960 -0.000 0.000 0.281 110 G HA3 0.394 4.354 3.960 -0.000 0.000 0.281 110 G C -0.075 174.843 174.900 0.030 0.000 1.382 110 G CA -0.621 44.513 45.100 0.057 0.000 1.045 110 G HN 0.234 nan 8.290 nan 0.000 0.533 111 K N 0.586 121.006 120.400 0.033 0.000 2.150 111 K HA 0.323 4.643 4.320 -0.000 0.000 0.261 111 K C -0.410 176.211 176.600 0.035 0.000 1.127 111 K CA -0.302 55.993 56.287 0.014 0.000 0.989 111 K CB -0.007 32.479 32.500 -0.023 0.000 1.475 111 K HN 0.105 nan 8.250 nan 0.000 0.391 112 V N 5.424 125.383 119.914 0.075 0.000 2.470 112 V HA 0.060 4.180 4.120 -0.000 0.000 0.276 112 V C 0.377 176.536 176.094 0.108 0.000 1.040 112 V CA -0.435 61.946 62.300 0.135 0.000 1.008 112 V CB 0.580 32.538 31.823 0.224 0.000 0.990 112 V HN 0.479 nan 8.190 nan 0.000 0.477 113 V N 1.959 121.931 119.914 0.096 0.000 3.019 113 V HA 1.054 5.174 4.120 -0.000 0.000 0.317 113 V C 0.769 176.960 176.094 0.161 0.000 1.094 113 V CA -0.057 62.279 62.300 0.059 0.000 1.000 113 V CB 1.391 33.168 31.823 -0.076 0.000 1.060 113 V HN 1.330 nan 8.190 nan 0.000 0.443 114 G N 0.964 109.842 108.800 0.130 0.000 2.134 114 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.209 114 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.209 114 G C -0.035 175.136 174.900 0.452 0.000 0.993 114 G CA 0.157 45.416 45.100 0.264 0.000 0.669 114 G HN 1.104 nan 8.290 nan 0.000 0.519 115 Q N 1.026 120.982 119.800 0.260 0.000 2.395 115 Q HA 0.512 4.852 4.340 -0.000 0.000 0.271 115 Q C 0.885 177.034 176.000 0.247 0.000 1.026 115 Q CA 1.292 57.227 55.803 0.220 0.000 0.900 115 Q CB 0.828 29.645 28.738 0.132 0.000 1.266 115 Q HN 0.671 nan 8.270 nan 0.000 0.430 116 T N -2.282 112.427 114.554 0.259 0.000 2.906 116 T HA 0.508 4.858 4.350 -0.000 0.000 0.295 116 T C -0.181 174.666 174.700 0.244 0.000 1.075 116 T CA -1.073 61.197 62.100 0.284 0.000 1.005 116 T CB 1.663 70.738 68.868 0.346 0.000 1.136 116 T HN 0.379 nan 8.240 nan 0.000 0.498 117 S N 0.435 116.271 115.700 0.227 0.000 2.537 117 S HA 0.132 4.602 4.470 -0.000 0.000 0.286 117 S C 1.459 176.207 174.600 0.246 0.000 1.299 117 S CA -0.009 58.295 58.200 0.173 0.000 1.067 117 S CB 0.213 63.509 63.200 0.161 0.000 0.864 117 S HN 0.870 nan 8.310 nan 0.000 0.494 118 T N 3.248 117.808 114.554 0.011 0.000 3.098 118 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 118 T C 0.414 175.306 174.700 0.321 0.000 1.145 118 T CA 0.550 62.612 62.100 -0.062 0.000 1.092 118 T CB -0.530 68.139 68.868 -0.331 0.000 0.908 118 T HN 0.766 nan 8.240 nan 0.000 0.526 119 D N -0.396 120.147 120.400 0.237 0.000 2.455 119 D HA 0.348 4.988 4.640 -0.000 0.000 0.241 119 D C 1.300 177.694 176.300 0.157 0.000 1.138 119 D CA 1.487 55.590 54.000 0.172 0.000 0.877 119 D CB 0.075 40.934 40.800 0.099 0.000 1.187 119 D HN 0.254 nan 8.370 nan 0.000 0.451 120 G N 2.047 110.857 108.800 0.016 0.000 2.195 120 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 120 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 120 G C -0.171 174.464 174.900 -0.442 0.000 0.984 120 G CA 0.300 45.277 45.100 -0.205 0.000 0.633 120 G HN 0.488 nan 8.290 nan 0.000 0.525 121 Y N 1.747 122.004 120.300 -0.072 0.000 2.387 121 Y HA 0.670 5.220 4.550 -0.001 0.000 0.336 121 Y C 0.624 176.458 175.900 -0.109 0.000 1.067 121 Y CA -0.965 57.074 58.100 -0.101 0.000 1.114 121 Y CB 1.241 39.909 38.460 0.346 0.000 1.208 121 Y HN 0.249 nan 8.280 nan 0.000 0.458 122 H N 4.771 124.012 119.070 0.285 0.000 2.638 122 H HA 0.456 5.011 4.556 -0.001 0.000 0.303 122 H C -1.138 174.315 175.328 0.207 0.000 1.034 122 H CA -0.681 55.461 56.048 0.157 0.000 1.225 122 H CB 0.443 30.231 29.762 0.043 0.000 1.394 122 H HN 0.667 nan 8.280 nan 0.000 0.477 123 F N -0.762 119.214 119.950 0.044 0.000 2.741 123 F HA 0.343 4.871 4.527 0.001 0.000 0.311 123 F C -0.057 175.770 175.800 0.044 0.000 1.149 123 F CA -1.085 56.923 58.000 0.014 0.000 0.930 123 F CB 1.234 40.220 39.000 -0.023 0.000 1.312 123 F HN 0.143 nan 8.300 nan 0.000 0.450 124 E N 1.048 121.265 120.200 0.029 0.000 2.251 124 E HA 0.586 4.936 4.350 -0.000 0.000 0.194 124 E C -0.032 176.535 176.600 -0.054 0.000 0.964 124 E CA 0.574 56.923 56.400 -0.084 0.000 0.868 124 E CB 0.831 30.534 29.700 0.005 0.000 0.828 124 E HN 0.742 nan 8.360 nan 0.000 0.481 125 A N 0.696 123.645 122.820 0.215 0.000 2.589 125 A HA 0.620 4.940 4.320 -0.000 0.000 0.296 125 A C -1.242 176.593 177.584 0.418 0.000 1.062 125 A CA -0.531 51.645 52.037 0.232 0.000 0.686 125 A CB 2.143 21.203 19.000 0.100 0.000 1.282 125 A HN -0.055 nan 8.150 nan 0.000 0.404 126 S N 0.455 116.337 115.700 0.303 0.000 2.582 126 S HA 0.343 4.812 4.470 -0.000 0.000 0.287 126 S C 0.046 174.640 174.600 -0.011 0.000 1.146 126 S CA -0.411 57.886 58.200 0.161 0.000 0.941 126 S CB 1.062 64.400 63.200 0.230 0.000 1.115 126 S HN 0.667 nan 8.310 nan 0.000 0.458 127 K N 2.592 122.857 120.400 -0.226 0.000 2.442 127 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 127 K C 1.984 178.429 176.600 -0.258 0.000 1.042 127 K CA 1.024 57.033 56.287 -0.463 0.000 0.958 127 K CB -0.207 31.564 32.500 -1.216 0.000 0.766 127 K HN 0.690 nan 8.250 nan 0.000 0.474 128 A N 1.110 123.861 122.820 -0.116 0.000 2.234 128 A HA -0.067 4.252 4.320 -0.000 0.000 0.216 128 A C 0.830 178.452 177.584 0.064 0.000 1.167 128 A CA 0.799 52.825 52.037 -0.018 0.000 0.698 128 A CB -0.085 18.850 19.000 -0.109 0.000 0.779 128 A HN 0.030 nan 8.150 nan 0.000 0.475 129 V N 1.228 121.158 119.914 0.026 0.000 2.347 129 V HA 0.330 4.449 4.120 -0.000 0.000 0.280 129 V C -0.188 175.865 176.094 -0.068 0.000 1.021 129 V CA -0.594 61.682 62.300 -0.039 0.000 0.847 129 V CB 1.383 33.165 31.823 -0.068 0.000 0.990 129 V HN 0.456 nan 8.190 nan 0.000 0.444 130 E N 4.041 124.184 120.200 -0.094 0.000 2.216 130 E HA 0.461 4.811 4.350 -0.000 0.000 0.260 130 E C 0.648 177.226 176.600 -0.036 0.000 0.880 130 E CA 0.127 56.492 56.400 -0.059 0.000 0.765 130 E CB 1.628 31.269 29.700 -0.099 0.000 1.174 130 E HN 0.926 nan 8.360 nan 0.000 0.417 131 G N 3.223 112.015 108.800 -0.013 0.000 2.249 131 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.273 131 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.273 131 G C 0.890 175.777 174.900 -0.022 0.000 1.036 131 G CA 0.727 45.824 45.100 -0.006 0.000 0.824 131 G HN 1.418 nan 8.290 nan 0.000 0.504 132 G N -1.964 106.808 108.800 -0.047 0.000 2.213 132 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.226 132 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.226 132 G C 0.184 175.031 174.900 -0.087 0.000 0.992 132 G CA 0.932 45.995 45.100 -0.061 0.000 0.632 132 G HN 1.108 nan 8.290 nan 0.000 0.511 133 K N -0.434 119.917 120.400 -0.081 0.000 2.375 133 K HA 0.671 4.991 4.320 -0.000 0.000 0.249 133 K C -0.239 176.307 176.600 -0.090 0.000 0.942 133 K CA -0.970 55.272 56.287 -0.076 0.000 0.806 133 K CB 1.543 34.046 32.500 0.006 0.000 1.227 133 K HN 0.044 nan 8.250 nan 0.000 0.430 134 F N 1.504 121.427 119.950 -0.046 0.000 2.563 134 F HA -0.103 4.425 4.527 0.002 0.000 0.363 134 F C 1.913 177.634 175.800 -0.131 0.000 1.123 134 F CA -0.430 57.492 58.000 -0.131 0.000 1.307 134 F CB 0.651 39.537 39.000 -0.190 0.000 1.115 134 F HN 0.362 nan 8.300 nan 0.000 0.592 135 V N 0.833 120.749 119.914 0.002 0.000 3.241 135 V HA 0.213 4.333 4.120 -0.000 0.000 0.269 135 V C 0.814 176.917 176.094 0.014 0.000 1.151 135 V CA 1.180 63.393 62.300 -0.144 0.000 1.158 135 V CB -1.378 30.125 31.823 -0.534 0.000 0.764 135 V HN 0.843 nan 8.190 nan 0.000 0.508 136 G N -0.701 108.117 108.800 0.031 0.000 2.619 136 G HA2 0.511 4.471 3.960 -0.000 0.000 0.305 136 G HA3 0.511 4.471 3.960 -0.000 0.000 0.305 136 G C -1.584 173.272 174.900 -0.072 0.000 1.330 136 G CA -0.565 44.564 45.100 0.047 0.000 0.789 136 G HN 0.235 nan 8.290 nan 0.000 0.487 137 L N 0.288 121.313 121.223 -0.331 0.000 2.456 137 L HA 0.620 4.959 4.340 -0.000 0.000 0.272 137 L C -0.308 176.256 176.870 -0.510 0.000 1.189 137 L CA -0.036 54.453 54.840 -0.586 0.000 0.846 137 L CB 1.197 42.419 42.059 -1.395 0.000 1.111 137 L HN 0.256 nan 8.230 nan 0.000 0.475 138 V N 6.597 126.252 119.914 -0.432 0.000 2.483 138 V HA 0.456 4.576 4.120 -0.000 0.000 0.297 138 V C -0.411 175.576 176.094 -0.179 0.000 1.027 138 V CA -0.612 61.341 62.300 -0.579 0.000 0.855 138 V CB 1.534 32.570 31.823 -1.313 0.000 0.995 138 V HN 0.526 nan 8.190 nan 0.000 0.424 139 I N 3.921 124.382 120.570 -0.181 0.000 2.441 139 I HA 0.555 4.725 4.170 -0.000 0.000 0.295 139 I C -0.401 175.742 176.117 0.044 0.000 0.994 139 I CA -0.708 60.574 61.300 -0.029 0.000 1.144 139 I CB 1.860 39.808 38.000 -0.087 0.000 1.314 139 I HN 0.606 nan 8.210 nan 0.000 0.445 140 D N 5.216 125.699 120.400 0.138 0.000 2.358 140 D HA 0.210 4.850 4.640 -0.000 0.000 0.253 140 D C 0.510 176.870 176.300 0.101 0.000 1.288 140 D CA -0.172 53.935 54.000 0.179 0.000 0.950 140 D CB 1.168 42.155 40.800 0.312 0.000 1.197 140 D HN 0.396 nan 8.370 nan 0.000 0.550 141 E N 1.502 121.743 120.200 0.067 0.000 2.358 141 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 141 E C 0.543 177.169 176.600 0.044 0.000 1.010 141 E CA 0.443 56.868 56.400 0.041 0.000 0.856 141 E CB 0.614 30.328 29.700 0.023 0.000 0.795 141 E HN 0.586 nan 8.360 nan 0.000 0.504 142 D N 0.700 121.137 120.400 0.061 0.000 2.194 142 D HA -0.038 4.602 4.640 -0.000 0.000 0.204 142 D C 1.244 177.569 176.300 0.042 0.000 0.964 142 D CA 0.732 54.762 54.000 0.051 0.000 0.846 142 D CB 0.226 41.063 40.800 0.062 0.000 0.962 142 D HN 0.176 nan 8.370 nan 0.000 0.490 143 N N -0.143 118.589 118.700 0.053 0.000 2.297 143 N HA 0.040 4.779 4.740 -0.000 0.000 0.208 143 N C 0.413 175.951 175.510 0.045 0.000 1.176 143 N CA 0.162 53.240 53.050 0.046 0.000 0.882 143 N CB 0.876 39.396 38.487 0.054 0.000 1.134 143 N HN 0.162 nan 8.380 nan 0.000 0.489 144 Q N 1.099 120.926 119.800 0.046 0.000 2.139 144 Q HA 0.084 4.424 4.340 -0.000 0.000 0.301 144 Q C -0.020 175.993 176.000 0.021 0.000 0.874 144 Q CA -0.140 55.679 55.803 0.026 0.000 1.116 144 Q CB 0.739 29.482 28.738 0.008 0.000 1.278 144 Q HN 0.290 nan 8.270 nan 0.000 0.426 145 D N 1.105 121.518 120.400 0.022 0.000 2.221 145 D HA -0.237 4.403 4.640 -0.000 0.000 0.204 145 D C 1.087 177.392 176.300 0.008 0.000 0.982 145 D CA 1.400 55.409 54.000 0.015 0.000 0.857 145 D CB 0.068 40.876 40.800 0.013 0.000 0.934 145 D HN 0.374 nan 8.370 nan 0.000 0.475 146 D N 1.185 121.589 120.400 0.006 0.000 2.312 146 D HA -0.135 4.505 4.640 -0.000 0.000 0.211 146 D C 2.082 178.381 176.300 -0.000 0.000 0.964 146 D CA 0.266 54.268 54.000 0.003 0.000 0.877 146 D CB -0.458 40.344 40.800 0.003 0.000 0.924 146 D HN 0.355 nan 8.370 nan 0.000 0.515 147 L N -0.053 121.167 121.223 -0.005 0.000 2.585 147 L HA 0.103 4.443 4.340 -0.000 0.000 0.226 147 L C 2.128 178.998 176.870 -0.001 0.000 1.113 147 L CA 0.136 54.970 54.840 -0.011 0.000 0.876 147 L CB -0.057 41.978 42.059 -0.040 0.000 1.072 147 L HN -0.076 nan 8.230 nan 0.000 0.468 148 T N -0.315 114.240 114.554 0.002 0.000 2.788 148 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 148 T C 1.397 176.102 174.700 0.007 0.000 1.044 148 T CA 1.474 63.575 62.100 0.002 0.000 1.139 148 T CB -0.066 68.800 68.868 -0.004 0.000 0.867 148 T HN 0.314 nan 8.240 nan 0.000 0.454 149 D N 0.935 121.341 120.400 0.010 0.000 2.103 149 D HA -0.044 4.596 4.640 -0.000 0.000 0.199 149 D C 2.214 178.534 176.300 0.033 0.000 0.978 149 D CA 0.908 54.919 54.000 0.018 0.000 0.829 149 D CB -0.258 40.549 40.800 0.013 0.000 0.981 149 D HN 0.488 nan 8.370 nan 0.000 0.464 150 E N 0.736 120.954 120.200 0.030 0.000 2.065 150 E HA -0.216 4.134 4.350 -0.000 0.000 0.201 150 E C 2.263 178.900 176.600 0.063 0.000 1.016 150 E CA 1.075 57.499 56.400 0.040 0.000 0.818 150 E CB 0.002 29.718 29.700 0.027 0.000 0.749 150 E HN 0.188 nan 8.360 nan 0.000 0.453 151 R N 0.216 120.750 120.500 0.057 0.000 2.096 151 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 151 R C 2.467 178.845 176.300 0.129 0.000 1.139 151 R CA 1.508 57.659 56.100 0.085 0.000 0.952 151 R CB -0.414 29.918 30.300 0.052 0.000 0.854 151 R HN 0.224 nan 8.270 nan 0.000 0.436 152 I N 0.006 120.631 120.570 0.092 0.000 2.226 152 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 152 I C 2.669 178.903 176.117 0.194 0.000 1.100 152 I CA 1.187 62.569 61.300 0.136 0.000 1.374 152 I CB -0.297 37.743 38.000 0.067 0.000 1.057 152 I HN 0.201 nan 8.210 nan 0.000 0.413 153 S N 0.985 116.762 115.700 0.127 0.000 2.348 153 S HA -0.220 4.250 4.470 -0.000 0.000 0.221 153 S C 2.048 176.722 174.600 0.124 0.000 1.033 153 S CA 1.565 59.828 58.200 0.106 0.000 1.010 153 S CB -0.104 63.138 63.200 0.069 0.000 0.891 153 S HN 0.319 nan 8.310 nan 0.000 0.442 154 K N -0.572 119.909 120.400 0.135 0.000 2.103 154 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 154 K C 1.815 178.524 176.600 0.181 0.000 1.048 154 K CA 1.599 57.967 56.287 0.134 0.000 0.930 154 K CB -0.360 32.219 32.500 0.132 0.000 0.716 154 K HN 0.584 nan 8.250 nan 0.000 0.444 155 W N 1.092 122.424 121.300 0.052 0.000 2.388 155 W HA -0.168 4.491 4.660 -0.001 0.000 0.294 155 W C 1.649 178.207 176.519 0.066 0.000 1.212 155 W CA 0.969 58.353 57.345 0.064 0.000 1.271 155 W CB -0.117 29.380 29.460 0.061 0.000 1.126 155 W HN -0.254 nan 8.180 nan 0.000 0.535 156 V N 0.567 120.575 119.914 0.157 0.000 2.358 156 V HA -0.289 3.830 4.120 -0.000 0.000 0.246 156 V C 2.037 178.090 176.094 -0.069 0.000 1.047 156 V CA 2.353 64.647 62.300 -0.010 0.000 1.035 156 V CB -0.865 31.010 31.823 0.088 0.000 0.658 156 V HN 0.131 nan 8.190 nan 0.000 0.452 157 E N -0.348 119.845 120.200 -0.012 0.000 2.085 157 E HA -0.297 4.052 4.350 -0.000 0.000 0.194 157 E C 2.312 178.882 176.600 -0.050 0.000 0.994 157 E CA 1.517 57.908 56.400 -0.015 0.000 0.801 157 E CB -0.149 29.560 29.700 0.016 0.000 0.743 157 E HN 0.619 nan 8.360 nan 0.000 0.453 158 Q N 0.353 120.102 119.800 -0.085 0.000 2.084 158 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 158 Q C 2.120 178.012 176.000 -0.180 0.000 0.978 158 Q CA 1.928 57.661 55.803 -0.118 0.000 0.844 158 Q CB 0.239 28.901 28.738 -0.126 0.000 0.898 158 Q HN 0.357 nan 8.270 nan 0.000 0.426 159 V N -2.076 117.659 119.914 -0.299 0.000 3.644 159 V HA 0.066 4.186 4.120 -0.000 0.000 0.267 159 V C 2.059 178.156 176.094 0.005 0.000 1.277 159 V CA 0.786 62.957 62.300 -0.215 0.000 1.096 159 V CB 0.005 31.594 31.823 -0.390 0.000 0.828 159 V HN 0.216 nan 8.190 nan 0.000 0.446 160 K N 2.285 122.674 120.400 -0.019 0.000 2.103 160 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 160 K C 1.990 178.640 176.600 0.082 0.000 1.048 160 K CA 2.354 58.675 56.287 0.057 0.000 0.930 160 K CB -1.001 31.504 32.500 0.008 0.000 0.716 160 K HN 0.528 nan 8.250 nan 0.000 0.444 161 G N 0.561 109.374 108.800 0.023 0.000 2.408 161 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 161 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 161 G C 1.501 176.391 174.900 -0.016 0.000 1.150 161 G CA 0.851 45.955 45.100 0.007 0.000 0.776 161 G HN 0.411 nan 8.290 nan 0.000 0.542 162 S N 0.179 115.842 115.700 -0.061 0.000 2.399 162 S HA 0.075 4.545 4.470 -0.000 0.000 0.231 162 S C 0.500 174.929 174.600 -0.285 0.000 1.022 162 S CA 0.399 58.485 58.200 -0.190 0.000 0.983 162 S CB -0.184 62.840 63.200 -0.293 0.000 0.803 162 S HN 0.253 nan 8.310 nan 0.000 0.480 163 F N 1.234 121.160 119.950 -0.040 0.000 2.404 163 F HA 0.613 5.140 4.527 -0.001 0.000 0.345 163 F C 0.519 176.314 175.800 -0.008 0.000 1.110 163 F CA -0.616 57.375 58.000 -0.015 0.000 1.130 163 F CB 0.781 39.770 39.000 -0.019 0.000 1.129 163 F HN 0.038 nan 8.300 nan 0.000 0.500 164 A N 0.000 122.908 122.820 0.147 0.000 2.254 164 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 164 A CA 0.000 52.085 52.037 0.080 0.000 0.836 164 A CB 0.000 19.020 19.000 0.034 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486