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 2i27_1_O DATA FIRST_RESID 2 DATA SEQUENCE RVDQTPQTIT KETGESLTIN cVLRDSNCAL SSTYWYRKKS GSTNEESISK DATA SEQUENCE GGRYVETVNS GSKSFSLRIN DLTVEDSGTY RcKPESRXXX XDAECAALND DATA SEQUENCE QYGGGTVVTV NA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.321 176.300 0.035 0.000 0.893 2 R CA 0.000 56.119 56.100 0.031 0.000 0.921 2 R CB 0.000 30.318 30.300 0.029 0.000 0.687 3 V N 1.580 121.517 119.914 0.039 0.000 2.350 3 V HA 0.317 4.437 4.120 0.000 0.000 0.285 3 V C -0.889 175.216 176.094 0.018 0.000 1.014 3 V CA -0.687 61.634 62.300 0.036 0.000 0.831 3 V CB 1.467 33.316 31.823 0.044 0.000 1.000 3 V HN 0.641 nan 8.190 nan 0.000 0.433 4 D N 4.321 124.723 120.400 0.004 0.000 2.347 4 D HA 0.251 4.891 4.640 0.000 0.000 0.235 4 D C -0.070 176.214 176.300 -0.027 0.000 1.149 4 D CA 0.240 54.239 54.000 -0.001 0.000 0.850 4 D CB 1.575 42.377 40.800 0.003 0.000 1.061 4 D HN 0.578 nan 8.370 nan 0.000 0.487 5 Q N 1.745 121.538 119.800 -0.013 0.000 2.322 5 Q HA 0.504 4.844 4.340 0.000 0.000 0.265 5 Q C -0.997 175.012 176.000 0.015 0.000 0.985 5 Q CA -0.620 55.175 55.803 -0.014 0.000 0.849 5 Q CB 1.189 29.934 28.738 0.010 0.000 1.274 5 Q HN 0.502 nan 8.270 nan 0.000 0.449 6 T N 1.252 115.815 114.554 0.014 0.000 2.916 6 T HA 0.661 5.011 4.350 0.000 0.000 0.305 6 T C -2.801 171.910 174.700 0.018 0.000 1.119 6 T CA -1.744 60.366 62.100 0.016 0.000 1.008 6 T CB 1.772 70.644 68.868 0.006 0.000 1.129 6 T HN 0.392 nan 8.240 nan 0.000 0.480 7 P HA 0.283 nan 4.420 nan 0.000 0.276 7 P C 0.297 177.615 177.300 0.029 0.000 1.261 7 P CA -0.412 62.696 63.100 0.014 0.000 0.800 7 P CB 0.905 32.607 31.700 0.004 0.000 1.066 8 Q N -0.731 119.086 119.800 0.028 0.000 2.269 8 Q HA 0.050 4.390 4.340 0.000 0.000 0.201 8 Q C 0.924 176.949 176.000 0.042 0.000 0.946 8 Q CA 1.258 57.085 55.803 0.039 0.000 0.877 8 Q CB -0.473 28.284 28.738 0.032 0.000 0.963 8 Q HN 0.641 nan 8.270 nan 0.000 0.472 9 T N -1.687 112.885 114.554 0.030 0.000 2.912 9 T HA 0.725 5.075 4.350 0.000 0.000 0.299 9 T C -0.686 174.022 174.700 0.014 0.000 1.052 9 T CA -0.748 61.369 62.100 0.029 0.000 0.996 9 T CB 1.527 70.411 68.868 0.027 0.000 1.070 9 T HN 0.018 nan 8.240 nan 0.000 0.465 10 I N 2.108 122.684 120.570 0.011 0.000 2.582 10 I HA 0.467 4.637 4.170 0.000 0.000 0.292 10 I C -0.457 175.660 176.117 -0.001 0.000 1.066 10 I CA -0.845 60.450 61.300 -0.008 0.000 1.053 10 I CB 2.796 40.774 38.000 -0.037 0.000 1.241 10 I HN 0.673 nan 8.210 nan 0.000 0.421 11 T N 5.548 120.100 114.554 -0.005 0.000 2.840 11 T HA 0.486 4.836 4.350 0.000 0.000 0.287 11 T C -0.527 174.167 174.700 -0.010 0.000 0.991 11 T CA -0.786 61.314 62.100 -0.001 0.000 0.964 11 T CB 1.167 70.038 68.868 0.004 0.000 0.954 11 T HN 0.336 nan 8.240 nan 0.000 0.438 12 K N 2.055 122.448 120.400 -0.012 0.000 2.444 12 K HA 0.518 4.838 4.320 0.000 0.000 0.252 12 K C -0.470 176.123 176.600 -0.013 0.000 0.993 12 K CA -1.001 55.274 56.287 -0.019 0.000 0.847 12 K CB 2.016 34.497 32.500 -0.032 0.000 1.340 12 K HN 0.386 nan 8.250 nan 0.000 0.446 13 E N 1.248 121.439 120.200 -0.016 0.000 2.349 13 E HA 0.167 4.517 4.350 0.000 0.000 0.265 13 E C -0.447 176.144 176.600 -0.016 0.000 1.064 13 E CA -0.123 56.269 56.400 -0.012 0.000 0.886 13 E CB 0.688 30.380 29.700 -0.013 0.000 1.036 13 E HN 0.349 nan 8.360 nan 0.000 0.413 14 T N 1.162 115.709 114.554 -0.011 0.000 2.933 14 T HA 0.281 4.632 4.350 0.000 0.000 0.306 14 T C 1.168 175.855 174.700 -0.021 0.000 1.045 14 T CA 1.278 63.370 62.100 -0.014 0.000 1.143 14 T CB 0.252 69.115 68.868 -0.008 0.000 1.003 14 T HN 0.663 nan 8.240 nan 0.000 0.540 15 G N 2.692 111.475 108.800 -0.029 0.000 2.254 15 G HA2 -0.178 3.783 3.960 0.000 0.000 0.225 15 G HA3 -0.178 3.783 3.960 0.000 0.000 0.225 15 G C 0.111 174.986 174.900 -0.042 0.000 1.003 15 G CA 0.011 45.090 45.100 -0.033 0.000 0.622 15 G HN 0.666 nan 8.290 nan 0.000 0.507 16 E N 0.389 120.563 120.200 -0.043 0.000 2.622 16 E HA 0.656 5.006 4.350 0.000 0.000 0.255 16 E C -0.017 176.542 176.600 -0.068 0.000 1.313 16 E CA 0.068 56.438 56.400 -0.050 0.000 1.011 16 E CB 0.860 30.534 29.700 -0.042 0.000 1.173 16 E HN 0.263 nan 8.360 nan 0.000 0.601 17 S N -0.176 115.480 115.700 -0.073 0.000 2.638 17 S HA 0.634 5.104 4.470 0.000 0.000 0.302 17 S C -1.111 173.431 174.600 -0.096 0.000 1.096 17 S CA -0.831 57.311 58.200 -0.097 0.000 0.953 17 S CB 1.147 64.289 63.200 -0.097 0.000 1.107 17 S HN 0.407 nan 8.310 nan 0.000 0.503 18 L N -1.306 119.843 121.223 -0.123 0.000 2.415 18 L HA 0.971 5.311 4.340 0.000 0.000 0.256 18 L C -0.862 175.920 176.870 -0.147 0.000 1.010 18 L CA -0.381 54.384 54.840 -0.125 0.000 0.826 18 L CB 1.549 43.521 42.059 -0.144 0.000 1.405 18 L HN 0.532 nan 8.230 nan 0.000 0.410 19 T N 2.004 116.480 114.554 -0.130 0.000 2.952 19 T HA 0.742 5.092 4.350 0.000 0.000 0.305 19 T C -0.711 173.921 174.700 -0.113 0.000 1.064 19 T CA -0.121 61.898 62.100 -0.135 0.000 1.008 19 T CB 1.312 70.123 68.868 -0.096 0.000 1.078 19 T HN 0.601 nan 8.240 nan 0.000 0.459 20 I N 3.365 123.858 120.570 -0.130 0.000 2.433 20 I HA 0.441 4.611 4.170 0.000 0.000 0.292 20 I C -0.434 175.706 176.117 0.039 0.000 1.001 20 I CA -0.936 60.345 61.300 -0.031 0.000 1.119 20 I CB 1.664 39.677 38.000 0.022 0.000 1.289 20 I HN 0.437 nan 8.210 nan 0.000 0.438 21 N N 4.840 123.568 118.700 0.048 0.000 2.321 21 N HA 0.517 5.257 4.740 0.000 0.000 0.299 21 N C -1.434 174.041 175.510 -0.058 0.000 1.048 21 N CA -0.347 52.711 53.050 0.013 0.000 0.836 21 N CB 2.311 40.792 38.487 -0.009 0.000 1.269 21 N HN 0.459 nan 8.380 nan 0.000 0.486 22 c N 1.302 119.751 118.600 -0.252 0.000 2.563 22 c HA 0.684 5.254 4.570 0.000 0.000 0.314 22 c C -0.212 173.691 174.090 -0.312 0.000 1.199 22 c CA -0.531 55.526 56.329 -0.453 0.000 1.564 22 c CB 1.548 43.387 42.510 -1.117 0.000 2.173 22 c HN 0.416 nan 8.230 nan 0.000 0.485 23 V N 3.860 123.708 119.914 -0.110 0.000 2.686 23 V HA 0.435 4.555 4.120 0.000 0.000 0.306 23 V C -0.487 175.648 176.094 0.068 0.000 1.065 23 V CA -0.471 61.844 62.300 0.026 0.000 0.894 23 V CB 1.810 33.645 31.823 0.020 0.000 1.004 23 V HN 0.792 nan 8.190 nan 0.000 0.424 24 L N 6.014 127.314 121.223 0.127 0.000 2.265 24 L HA 0.628 4.968 4.340 0.000 0.000 0.288 24 L C -0.020 176.885 176.870 0.058 0.000 1.058 24 L CA -0.094 54.803 54.840 0.095 0.000 0.809 24 L CB 0.403 42.524 42.059 0.102 0.000 1.179 24 L HN 0.706 nan 8.230 nan 0.000 0.429 25 R N 3.203 123.728 120.500 0.041 0.000 2.905 25 R HA 0.318 4.658 4.340 0.000 0.000 0.260 25 R C -0.746 175.568 176.300 0.023 0.000 1.086 25 R CA -0.963 55.155 56.100 0.030 0.000 0.978 25 R CB 1.108 31.423 30.300 0.025 0.000 1.215 25 R HN 0.674 nan 8.270 nan 0.000 0.480 26 D N 0.860 121.271 120.400 0.019 0.000 2.686 26 D HA -0.166 4.474 4.640 0.000 0.000 0.235 26 D C -0.962 175.347 176.300 0.014 0.000 1.160 26 D CA 1.326 55.336 54.000 0.015 0.000 0.645 26 D CB -0.586 40.223 40.800 0.015 0.000 1.039 26 D HN 0.364 nan 8.370 nan 0.000 0.423 27 S N -0.297 115.412 115.700 0.014 0.000 2.546 27 S HA 0.307 4.777 4.470 0.000 0.000 0.272 27 S C 0.368 174.973 174.600 0.008 0.000 1.140 27 S CA -0.740 57.466 58.200 0.010 0.000 0.920 27 S CB 1.236 64.443 63.200 0.011 0.000 1.083 27 S HN 0.042 nan 8.310 nan 0.000 0.476 28 N N 1.787 120.490 118.700 0.005 0.000 2.370 28 N HA 0.147 4.887 4.740 0.000 0.000 0.198 28 N C -0.258 175.252 175.510 -0.000 0.000 1.156 28 N CA 0.183 53.235 53.050 0.003 0.000 0.839 28 N CB -0.260 38.228 38.487 0.002 0.000 0.989 28 N HN 0.438 nan 8.380 nan 0.000 0.468 29 C N 1.065 120.364 119.300 -0.002 0.000 2.405 29 C HA 0.700 5.161 4.460 0.000 0.000 0.365 29 C C 1.104 176.088 174.990 -0.011 0.000 1.233 29 C CA -1.273 57.740 59.018 -0.008 0.000 2.230 29 C CB 0.647 28.381 27.740 -0.011 0.000 2.443 29 C HN 0.343 nan 8.230 nan 0.000 0.556 30 A N 1.937 124.747 122.820 -0.018 0.000 2.322 30 A HA 0.583 4.903 4.320 0.000 0.000 0.269 30 A C -0.423 177.134 177.584 -0.044 0.000 1.094 30 A CA -0.390 51.633 52.037 -0.024 0.000 0.807 30 A CB 0.184 19.170 19.000 -0.024 0.000 1.047 30 A HN 0.874 nan 8.150 nan 0.000 0.487 31 L N 2.549 123.739 121.223 -0.055 0.000 2.385 31 L HA 0.268 4.608 4.340 0.000 0.000 0.285 31 L C 1.254 178.049 176.870 -0.125 0.000 1.125 31 L CA 0.718 55.493 54.840 -0.109 0.000 0.890 31 L CB 0.368 42.365 42.059 -0.103 0.000 1.251 31 L HN 0.752 nan 8.230 nan 0.000 0.445 32 S N 1.443 117.068 115.700 -0.126 0.000 2.468 32 S HA 0.293 4.764 4.470 0.000 0.000 0.226 32 S C 0.545 175.061 174.600 -0.140 0.000 1.051 32 S CA 0.424 58.562 58.200 -0.104 0.000 0.943 32 S CB 0.263 63.425 63.200 -0.063 0.000 0.810 32 S HN 0.681 nan 8.310 nan 0.000 0.509 33 S N 0.383 115.966 115.700 -0.194 0.000 2.588 33 S HA 0.629 5.099 4.470 0.000 0.000 0.275 33 S C -0.920 173.374 174.600 -0.509 0.000 1.130 33 S CA -0.774 57.231 58.200 -0.324 0.000 0.855 33 S CB 1.912 64.948 63.200 -0.274 0.000 1.116 33 S HN 0.515 nan 8.310 nan 0.000 0.472 34 T N -0.512 113.597 114.554 -0.742 0.000 2.900 34 T HA 0.797 5.147 4.350 0.000 0.000 0.295 34 T C -1.648 172.519 174.700 -0.888 0.000 1.044 34 T CA -0.575 61.034 62.100 -0.818 0.000 0.995 34 T CB 0.842 69.157 68.868 -0.921 0.000 1.072 34 T HN 0.532 nan 8.240 nan 0.000 0.473 35 Y N -0.294 119.815 120.300 -0.317 0.000 2.524 35 Y HA 0.675 5.225 4.550 0.001 0.000 0.347 35 Y C -1.150 174.390 175.900 -0.600 0.000 1.005 35 Y CA -1.110 56.789 58.100 -0.333 0.000 1.025 35 Y CB 1.985 40.262 38.460 -0.305 0.000 1.275 35 Y HN 0.744 nan 8.280 nan 0.000 0.460 36 W N 1.856 122.958 121.300 -0.330 0.000 2.819 36 W HA 0.714 5.374 4.660 -0.000 0.000 0.337 36 W C -1.617 174.583 176.519 -0.531 0.000 1.077 36 W CA -0.959 56.236 57.345 -0.251 0.000 1.226 36 W CB 1.439 30.890 29.460 -0.015 0.000 1.419 36 W HN 0.334 nan 8.180 nan 0.000 0.502 37 Y N 0.983 121.501 120.300 0.363 0.000 2.562 37 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 37 Y C -0.252 175.676 175.900 0.047 0.000 1.045 37 Y CA -1.617 56.583 58.100 0.167 0.000 1.028 37 Y CB 2.527 41.065 38.460 0.130 0.000 1.297 37 Y HN 0.328 nan 8.280 nan 0.000 0.463 38 R N 2.052 122.582 120.500 0.050 0.000 2.604 38 R HA 0.544 4.884 4.340 0.000 0.000 0.281 38 R C -1.973 174.237 176.300 -0.150 0.000 1.020 38 R CA -0.947 54.979 56.100 -0.290 0.000 0.899 38 R CB 1.855 31.796 30.300 -0.598 0.000 1.205 38 R HN 0.772 nan 8.270 nan 0.000 0.450 39 K N 3.303 123.614 120.400 -0.148 0.000 2.339 39 K HA 0.297 4.618 4.320 0.000 0.000 0.264 39 K C -0.732 175.819 176.600 -0.082 0.000 0.986 39 K CA -0.633 55.605 56.287 -0.082 0.000 0.866 39 K CB 1.178 33.648 32.500 -0.050 0.000 1.103 39 K HN 0.419 nan 8.250 nan 0.000 0.441 40 K N 1.976 122.342 120.400 -0.055 0.000 2.382 40 K HA 0.062 4.383 4.320 0.000 0.000 0.275 40 K C -0.163 176.436 176.600 -0.003 0.000 1.009 40 K CA -0.117 56.156 56.287 -0.024 0.000 0.970 40 K CB 0.701 33.197 32.500 -0.006 0.000 0.934 40 K HN 0.788 nan 8.250 nan 0.000 0.479 41 S N 0.736 116.448 115.700 0.019 0.000 2.573 41 S HA 0.063 4.533 4.470 0.000 0.000 0.297 41 S C 1.309 175.918 174.600 0.014 0.000 1.280 41 S CA 0.050 58.264 58.200 0.023 0.000 1.061 41 S CB 0.255 63.476 63.200 0.036 0.000 0.812 41 S HN 0.945 nan 8.310 nan 0.000 0.500 42 G N 1.151 109.957 108.800 0.010 0.000 2.212 42 G HA2 -0.305 3.655 3.960 0.000 0.000 0.266 42 G HA3 -0.305 3.655 3.960 0.000 0.000 0.266 42 G C 0.192 175.092 174.900 -0.000 0.000 0.978 42 G CA 0.413 45.517 45.100 0.005 0.000 0.632 42 G HN 1.288 nan 8.290 nan 0.000 0.537 43 S N 0.041 115.739 115.700 -0.004 0.000 2.549 43 S HA 0.681 5.151 4.470 0.000 0.000 0.297 43 S C 0.513 175.103 174.600 -0.017 0.000 1.115 43 S CA 0.715 58.909 58.200 -0.010 0.000 1.059 43 S CB 1.416 64.609 63.200 -0.011 0.000 1.046 43 S HN 1.206 nan 8.310 nan 0.000 0.506 44 T N 1.961 116.503 114.554 -0.020 0.000 3.378 44 T HA 0.424 4.774 4.350 0.000 0.000 0.359 44 T C -0.695 173.986 174.700 -0.032 0.000 1.815 44 T CA -0.842 61.240 62.100 -0.029 0.000 1.509 44 T CB -0.566 68.284 68.868 -0.031 0.000 1.049 44 T HN 0.462 nan 8.240 nan 0.000 0.705 45 N N 1.718 120.399 118.700 -0.031 0.000 2.549 45 N HA 0.179 4.919 4.740 0.000 0.000 0.281 45 N C -1.146 174.343 175.510 -0.034 0.000 1.084 45 N CA -0.467 52.565 53.050 -0.030 0.000 0.862 45 N CB 2.062 40.538 38.487 -0.019 0.000 1.333 45 N HN 0.663 nan 8.380 nan 0.000 0.523 46 E N 2.066 122.237 120.200 -0.048 0.000 2.257 46 E HA 0.124 4.474 4.350 0.000 0.000 0.278 46 E C -0.807 175.795 176.600 0.004 0.000 1.049 46 E CA -0.093 56.282 56.400 -0.042 0.000 0.876 46 E CB 0.623 30.261 29.700 -0.103 0.000 1.035 46 E HN 0.509 nan 8.360 nan 0.000 0.419 47 E N 2.201 122.426 120.200 0.042 0.000 2.202 47 E HA 0.277 4.628 4.350 0.000 0.000 0.272 47 E C -0.890 175.818 176.600 0.181 0.000 0.951 47 E CA -0.746 55.696 56.400 0.071 0.000 0.813 47 E CB 1.839 31.548 29.700 0.015 0.000 1.151 47 E HN 0.325 nan 8.360 nan 0.000 0.398 48 S N 2.039 117.852 115.700 0.188 0.000 2.565 48 S HA 0.239 4.710 4.470 0.000 0.000 0.274 48 S C 0.017 174.630 174.600 0.022 0.000 1.309 48 S CA -0.589 57.719 58.200 0.181 0.000 1.043 48 S CB 0.359 63.654 63.200 0.159 0.000 0.939 48 S HN 0.305 nan 8.310 nan 0.000 0.504 49 I N 2.798 123.343 120.570 -0.042 0.000 2.315 49 I HA 0.220 4.390 4.170 0.000 0.000 0.291 49 I C 0.450 176.485 176.117 -0.137 0.000 1.006 49 I CA -0.339 60.850 61.300 -0.186 0.000 1.265 49 I CB 0.869 38.745 38.000 -0.207 0.000 1.387 49 I HN 0.442 nan 8.210 nan 0.000 0.475 50 S N 6.703 122.304 115.700 -0.165 0.000 2.474 50 S HA 0.233 4.703 4.470 0.000 0.000 0.276 50 S C 0.246 174.811 174.600 -0.058 0.000 1.227 50 S CA -0.687 57.472 58.200 -0.068 0.000 1.050 50 S CB 0.322 63.504 63.200 -0.030 0.000 0.939 50 S HN 0.360 nan 8.310 nan 0.000 0.490 51 K N 2.334 122.734 120.400 0.000 0.000 2.448 51 K HA 0.453 4.773 4.320 0.000 0.000 0.278 51 K C 0.713 177.347 176.600 0.057 0.000 1.009 51 K CA 0.200 56.508 56.287 0.035 0.000 0.995 51 K CB 0.230 32.749 32.500 0.032 0.000 0.917 51 K HN 0.867 nan 8.250 nan 0.000 0.481 52 G N 0.541 109.392 108.800 0.086 0.000 2.362 52 G HA2 0.327 4.287 3.960 0.000 0.000 0.656 52 G HA3 0.327 4.287 3.960 0.000 0.000 0.656 52 G C 0.166 175.127 174.900 0.101 0.000 1.376 52 G CA -0.220 44.923 45.100 0.073 0.000 0.971 52 G HN 0.928 nan 8.290 nan 0.000 0.636 53 G N 0.448 109.280 108.800 0.052 0.000 2.574 53 G HA2 -0.292 3.668 3.960 0.000 0.000 0.301 53 G HA3 -0.292 3.668 3.960 0.000 0.000 0.301 53 G C 1.310 176.199 174.900 -0.017 0.000 1.166 53 G CA 1.385 46.504 45.100 0.031 0.000 0.971 53 G HN 1.423 nan 8.290 nan 0.000 0.542 54 R N -0.315 120.142 120.500 -0.072 0.000 2.235 54 R HA 0.115 4.456 4.340 0.000 0.000 0.213 54 R C 0.316 176.398 176.300 -0.362 0.000 1.059 54 R CA 0.797 56.749 56.100 -0.247 0.000 0.997 54 R CB 0.014 30.078 30.300 -0.394 0.000 0.884 54 R HN 0.454 nan 8.270 nan 0.000 0.462 55 Y N 0.450 120.716 120.300 -0.057 0.000 2.434 55 Y HA 0.248 4.798 4.550 -0.000 0.000 0.341 55 Y C -0.331 175.504 175.900 -0.109 0.000 0.965 55 Y CA -0.682 57.361 58.100 -0.096 0.000 1.205 55 Y CB 1.420 39.837 38.460 -0.070 0.000 1.121 55 Y HN -0.303 nan 8.280 nan 0.000 0.507 56 V N 3.978 123.869 119.914 -0.038 0.000 2.350 56 V HA 0.232 4.352 4.120 0.000 0.000 0.285 56 V C -0.179 175.865 176.094 -0.083 0.000 1.014 56 V CA -1.022 61.248 62.300 -0.049 0.000 0.831 56 V CB 1.350 33.136 31.823 -0.062 0.000 1.000 56 V HN 0.684 nan 8.190 nan 0.000 0.433 57 E N 2.987 123.158 120.200 -0.049 0.000 2.231 57 E HA 0.558 4.908 4.350 0.000 0.000 0.277 57 E C -0.868 175.754 176.600 0.036 0.000 0.999 57 E CA -0.361 56.028 56.400 -0.018 0.000 0.827 57 E CB 1.471 31.212 29.700 0.069 0.000 1.101 57 E HN 0.636 nan 8.360 nan 0.000 0.393 58 T N 2.767 117.366 114.554 0.075 0.000 2.848 58 T HA 0.419 4.769 4.350 0.000 0.000 0.285 58 T C -1.036 173.753 174.700 0.149 0.000 0.995 58 T CA -0.553 61.596 62.100 0.081 0.000 0.970 58 T CB 1.394 70.291 68.868 0.048 0.000 0.976 58 T HN 0.230 nan 8.240 nan 0.000 0.441 59 V N 3.763 123.747 119.914 0.116 0.000 2.604 59 V HA 0.584 4.704 4.120 0.000 0.000 0.305 59 V C -0.379 175.768 176.094 0.088 0.000 1.043 59 V CA -0.992 61.388 62.300 0.134 0.000 0.888 59 V CB 2.051 33.918 31.823 0.072 0.000 0.995 59 V HN 0.797 nan 8.190 nan 0.000 0.429 60 N N 2.261 121.022 118.700 0.101 0.000 2.524 60 N HA 0.267 5.008 4.740 0.000 0.000 0.261 60 N C 0.643 176.187 175.510 0.057 0.000 0.998 60 N CA -0.118 52.971 53.050 0.066 0.000 0.915 60 N CB 2.001 40.526 38.487 0.064 0.000 1.187 60 N HN 0.532 nan 8.380 nan 0.000 0.507 61 S N 1.731 117.448 115.700 0.028 0.000 2.383 61 S HA -0.029 4.441 4.470 0.000 0.000 0.227 61 S C 1.649 176.259 174.600 0.016 0.000 1.026 61 S CA 1.400 59.606 58.200 0.010 0.000 0.981 61 S CB -0.015 63.181 63.200 -0.006 0.000 0.818 61 S HN 0.746 nan 8.310 nan 0.000 0.472 62 G N 0.845 109.656 108.800 0.020 0.000 2.430 62 G HA2 -0.092 3.869 3.960 0.000 0.000 0.216 62 G HA3 -0.092 3.869 3.960 0.000 0.000 0.216 62 G C 1.399 176.314 174.900 0.024 0.000 1.146 62 G CA 0.921 46.031 45.100 0.017 0.000 0.793 62 G HN 0.629 nan 8.290 nan 0.000 0.537 63 S N -0.187 115.534 115.700 0.035 0.000 2.575 63 S HA 0.168 4.638 4.470 0.000 0.000 0.215 63 S C 0.917 175.553 174.600 0.060 0.000 0.966 63 S CA 0.371 58.596 58.200 0.042 0.000 0.911 63 S CB -0.145 63.081 63.200 0.043 0.000 0.780 63 S HN 0.421 nan 8.310 nan 0.000 0.514 64 K N 1.376 121.816 120.400 0.066 0.000 3.077 64 K HA -0.150 4.170 4.320 0.000 0.000 0.264 64 K C -0.332 176.378 176.600 0.183 0.000 1.008 64 K CA 0.785 57.128 56.287 0.092 0.000 0.740 64 K CB -2.658 29.882 32.500 0.067 0.000 1.273 64 K HN 0.741 nan 8.250 nan 0.000 0.477 65 S N 0.517 116.337 115.700 0.201 0.000 2.513 65 S HA 0.843 5.314 4.470 0.000 0.000 0.299 65 S C -0.360 174.466 174.600 0.377 0.000 1.087 65 S CA -1.019 57.324 58.200 0.239 0.000 1.012 65 S CB 1.413 64.680 63.200 0.112 0.000 1.044 65 S HN 0.416 nan 8.310 nan 0.000 0.485 66 F N -0.554 119.453 119.950 0.096 0.000 2.619 66 F HA 0.868 5.395 4.527 -0.000 0.000 0.308 66 F C -0.547 175.434 175.800 0.301 0.000 1.097 66 F CA -0.852 57.249 58.000 0.169 0.000 0.953 66 F CB 1.532 40.634 39.000 0.170 0.000 1.287 66 F HN 0.719 nan 8.300 nan 0.000 0.446 67 S N 2.650 118.549 115.700 0.331 0.000 2.569 67 S HA 0.792 5.262 4.470 0.000 0.000 0.280 67 S C -2.218 172.354 174.600 -0.046 0.000 1.111 67 S CA -0.608 57.687 58.200 0.159 0.000 0.887 67 S CB 1.945 65.175 63.200 0.049 0.000 1.095 67 S HN 0.953 nan 8.310 nan 0.000 0.476 68 L N 3.660 124.620 121.223 -0.439 0.000 2.343 68 L HA 0.651 4.991 4.340 0.000 0.000 0.278 68 L C -0.326 176.303 176.870 -0.402 0.000 0.996 68 L CA -0.311 54.101 54.840 -0.713 0.000 0.831 68 L CB 1.485 42.595 42.059 -1.582 0.000 1.232 68 L HN 0.819 nan 8.230 nan 0.000 0.413 69 R N 5.667 126.010 120.500 -0.262 0.000 2.265 69 R HA 0.651 4.991 4.340 0.000 0.000 0.319 69 R C -1.292 174.880 176.300 -0.215 0.000 1.006 69 R CA -0.482 55.498 56.100 -0.200 0.000 0.880 69 R CB 0.755 30.972 30.300 -0.139 0.000 1.077 69 R HN 0.739 nan 8.270 nan 0.000 0.454 70 I N 4.456 124.885 120.570 -0.235 0.000 2.355 70 I HA 0.278 4.448 4.170 0.000 0.000 0.288 70 I C -0.440 175.524 176.117 -0.255 0.000 0.999 70 I CA -1.002 60.111 61.300 -0.312 0.000 1.163 70 I CB 1.631 39.439 38.000 -0.320 0.000 1.316 70 I HN 0.539 nan 8.210 nan 0.000 0.454 71 N N 5.271 123.815 118.700 -0.259 0.000 2.492 71 N HA 0.203 4.943 4.740 0.000 0.000 0.289 71 N C -0.546 174.860 175.510 -0.174 0.000 1.133 71 N CA -0.290 52.653 53.050 -0.178 0.000 0.961 71 N CB 1.130 39.532 38.487 -0.142 0.000 1.186 71 N HN 0.513 nan 8.380 nan 0.000 0.493 72 D N 0.492 120.820 120.400 -0.119 0.000 2.760 72 D HA -0.173 4.467 4.640 0.000 0.000 0.244 72 D C -0.326 175.921 176.300 -0.089 0.000 1.123 72 D CA 0.503 54.448 54.000 -0.092 0.000 0.719 72 D CB -1.224 39.527 40.800 -0.082 0.000 1.045 72 D HN 0.421 nan 8.370 nan 0.000 0.426 73 L N 0.689 121.863 121.223 -0.083 0.000 2.499 73 L HA 0.109 4.449 4.340 0.000 0.000 0.273 73 L C 1.571 178.424 176.870 -0.029 0.000 1.195 73 L CA 0.620 55.423 54.840 -0.060 0.000 0.882 73 L CB 0.382 42.408 42.059 -0.055 0.000 1.133 73 L HN 0.181 nan 8.230 nan 0.000 0.483 74 T N -1.250 113.300 114.554 -0.007 0.000 2.950 74 T HA 0.352 4.702 4.350 0.000 0.000 0.288 74 T C 1.322 176.038 174.700 0.027 0.000 1.035 74 T CA -0.494 61.612 62.100 0.010 0.000 1.028 74 T CB 1.732 70.611 68.868 0.018 0.000 1.109 74 T HN 0.347 nan 8.240 nan 0.000 0.514 75 V N -0.707 119.223 119.914 0.026 0.000 2.324 75 V HA -0.205 3.916 4.120 0.000 0.000 0.250 75 V C 2.161 178.286 176.094 0.051 0.000 1.060 75 V CA 1.942 64.263 62.300 0.034 0.000 1.042 75 V CB -1.446 30.392 31.823 0.026 0.000 0.650 75 V HN 0.947 nan 8.190 nan 0.000 0.450 76 E N 0.420 120.651 120.200 0.052 0.000 2.331 76 E HA -0.179 4.171 4.350 0.000 0.000 0.199 76 E C 1.659 178.318 176.600 0.098 0.000 1.008 76 E CA 1.194 57.633 56.400 0.064 0.000 0.843 76 E CB -0.261 29.474 29.700 0.060 0.000 0.761 76 E HN 0.672 nan 8.360 nan 0.000 0.507 77 D N 0.115 120.586 120.400 0.118 0.000 2.363 77 D HA 0.007 4.647 4.640 0.000 0.000 0.226 77 D C 0.125 176.569 176.300 0.239 0.000 1.020 77 D CA 0.361 54.480 54.000 0.198 0.000 0.892 77 D CB 0.126 41.022 40.800 0.160 0.000 0.900 77 D HN -0.053 nan 8.370 nan 0.000 0.531 78 S N -0.217 115.575 115.700 0.154 0.000 2.572 78 S HA 0.514 4.984 4.470 0.000 0.000 0.279 78 S C 0.682 175.381 174.600 0.165 0.000 1.341 78 S CA 0.087 58.380 58.200 0.155 0.000 1.043 78 S CB 1.462 64.718 63.200 0.092 0.000 0.887 78 S HN 0.413 nan 8.310 nan 0.000 0.516 79 G N 1.215 110.135 108.800 0.200 0.000 2.337 79 G HA2 0.315 4.276 3.960 0.000 0.000 0.298 79 G HA3 0.315 4.276 3.960 0.000 0.000 0.298 79 G C -1.404 173.605 174.900 0.181 0.000 1.335 79 G CA -0.867 44.296 45.100 0.104 0.000 0.875 79 G HN 0.595 nan 8.290 nan 0.000 0.579 80 T N 0.967 115.556 114.554 0.060 0.000 2.758 80 T HA 0.626 4.976 4.350 0.000 0.000 0.285 80 T C -1.189 173.568 174.700 0.095 0.000 0.981 80 T CA 0.036 62.222 62.100 0.142 0.000 0.965 80 T CB 0.736 69.652 68.868 0.079 0.000 0.927 80 T HN 0.363 nan 8.240 nan 0.000 0.448 81 Y N 2.147 122.532 120.300 0.142 0.000 2.387 81 Y HA 0.631 5.181 4.550 0.000 0.000 0.336 81 Y C 0.906 176.947 175.900 0.235 0.000 1.067 81 Y CA -1.070 57.158 58.100 0.214 0.000 1.114 81 Y CB 1.339 39.943 38.460 0.241 0.000 1.208 81 Y HN 0.346 nan 8.280 nan 0.000 0.458 82 R N 1.445 122.197 120.500 0.421 0.000 2.744 82 R HA 0.710 5.050 4.340 0.000 0.000 0.279 82 R C -1.291 175.177 176.300 0.280 0.000 0.977 82 R CA -0.862 55.442 56.100 0.339 0.000 0.906 82 R CB 1.838 32.332 30.300 0.324 0.000 1.197 82 R HN 0.881 nan 8.270 nan 0.000 0.463 83 c N -0.002 118.575 118.600 -0.037 0.000 2.397 83 c HA 0.758 5.328 4.570 0.000 0.000 0.343 83 c C -0.314 173.735 174.090 -0.069 0.000 1.188 83 c CA -0.862 55.170 56.329 -0.494 0.000 1.992 83 c CB 1.048 42.839 42.510 -1.199 0.000 2.358 83 c HN 0.839 nan 8.230 nan 0.000 0.518 84 K N 2.817 123.182 120.400 -0.060 0.000 2.535 84 K HA 0.643 4.963 4.320 0.000 0.000 0.250 84 K C -3.010 173.564 176.600 -0.044 0.000 0.948 84 K CA -1.070 55.177 56.287 -0.067 0.000 0.796 84 K CB 2.668 35.086 32.500 -0.136 0.000 1.216 84 K HN 0.663 nan 8.250 nan 0.000 0.432 85 P HA 0.350 nan 4.420 nan 0.000 0.285 85 P C -1.301 175.938 177.300 -0.101 0.000 1.269 85 P CA -0.504 62.469 63.100 -0.212 0.000 0.844 85 P CB 1.754 33.347 31.700 -0.179 0.000 1.094 86 E N -0.127 120.028 120.200 -0.075 0.000 2.369 86 E HA 0.530 4.880 4.350 0.000 0.000 0.270 86 E C -0.730 175.843 176.600 -0.045 0.000 0.909 86 E CA -0.777 55.612 56.400 -0.018 0.000 0.775 86 E CB 2.209 31.964 29.700 0.092 0.000 1.270 86 E HN 0.303 nan 8.360 nan 0.000 0.445 87 S N -0.172 115.509 115.700 -0.031 0.000 2.801 87 S HA 0.571 5.042 4.470 0.000 0.000 0.312 87 S C -0.664 173.924 174.600 -0.020 0.000 1.112 87 S CA -0.664 57.516 58.200 -0.033 0.000 0.943 87 S CB 0.909 64.091 63.200 -0.029 0.000 1.269 87 S HN 0.441 nan 8.310 nan 0.000 0.558 94 A N 0.407 123.225 122.820 -0.003 0.000 2.239 94 A HA -0.020 4.300 4.320 0.000 0.000 0.209 94 A C 1.833 179.415 177.584 -0.003 0.000 1.171 94 A CA 1.112 53.147 52.037 -0.003 0.000 0.768 94 A CB -0.413 18.585 19.000 -0.003 0.000 0.790 94 A HN 0.444 nan 8.150 nan 0.000 0.478 95 E N -0.733 119.465 120.200 -0.003 0.000 2.077 95 E HA -0.202 4.148 4.350 0.000 0.000 0.193 95 E C 1.197 177.794 176.600 -0.004 0.000 0.989 95 E CA 1.664 58.062 56.400 -0.002 0.000 0.800 95 E CB -0.280 29.419 29.700 -0.002 0.000 0.746 95 E HN 0.501 nan 8.360 nan 0.000 0.452 96 C N 0.699 119.995 119.300 -0.006 0.000 2.576 96 C HA 0.361 4.821 4.460 0.000 0.000 0.267 96 C C 2.330 177.313 174.990 -0.011 0.000 1.364 96 C CA 0.210 59.222 59.018 -0.009 0.000 1.723 96 C CB -1.048 26.686 27.740 -0.010 0.000 1.778 96 C HN 0.565 nan 8.230 nan 0.000 0.572 97 A N 0.703 123.517 122.820 -0.009 0.000 2.015 97 A HA 0.120 4.440 4.320 0.000 0.000 0.219 97 A C 2.342 179.919 177.584 -0.012 0.000 1.163 97 A CA 1.513 53.543 52.037 -0.011 0.000 0.646 97 A CB -0.504 18.492 19.000 -0.008 0.000 0.806 97 A HN 0.557 nan 8.150 nan 0.000 0.448 98 A N -0.924 121.892 122.820 -0.008 0.000 2.139 98 A HA -0.074 4.246 4.320 0.000 0.000 0.221 98 A C 1.884 179.461 177.584 -0.011 0.000 1.159 98 A CA 1.681 53.715 52.037 -0.004 0.000 0.662 98 A CB -0.338 18.662 19.000 -0.000 0.000 0.796 98 A HN 0.446 nan 8.150 nan 0.000 0.463 99 L N -0.577 120.632 121.223 -0.023 0.000 2.354 99 L HA 0.134 4.474 4.340 0.000 0.000 0.212 99 L C 0.681 177.505 176.870 -0.077 0.000 1.091 99 L CA 1.092 55.908 54.840 -0.041 0.000 0.828 99 L CB -0.748 41.289 42.059 -0.037 0.000 0.973 99 L HN 0.308 nan 8.230 nan 0.000 0.461 100 N N 0.435 119.099 118.700 -0.060 0.000 2.434 100 N HA -0.021 4.719 4.740 0.000 0.000 0.196 100 N C 0.268 175.735 175.510 -0.071 0.000 1.183 100 N CA 0.644 53.648 53.050 -0.077 0.000 0.849 100 N CB -0.123 38.337 38.487 -0.045 0.000 0.992 100 N HN 0.468 nan 8.380 nan 0.000 0.460 101 D N -1.659 118.711 120.400 -0.050 0.000 2.539 101 D HA -0.008 4.632 4.640 0.000 0.000 0.232 101 D C 0.043 176.395 176.300 0.088 0.000 1.256 101 D CA -0.194 53.831 54.000 0.042 0.000 0.810 101 D CB -0.360 40.476 40.800 0.060 0.000 1.090 101 D HN 0.165 nan 8.370 nan 0.000 0.519 102 Q N 0.287 120.042 119.800 -0.074 0.000 2.307 102 Q HA 0.464 4.804 4.340 0.000 0.000 0.262 102 Q C -1.692 174.225 176.000 -0.138 0.000 0.961 102 Q CA -0.570 55.231 55.803 -0.003 0.000 0.882 102 Q CB 1.122 29.852 28.738 -0.013 0.000 1.264 102 Q HN 0.015 nan 8.270 nan 0.000 0.446 103 Y N 0.941 121.258 120.300 0.029 0.000 2.536 103 Y HA 0.608 5.158 4.550 0.001 0.000 0.347 103 Y C 0.762 176.678 175.900 0.026 0.000 1.000 103 Y CA -0.592 57.532 58.100 0.039 0.000 1.051 103 Y CB 2.005 40.482 38.460 0.028 0.000 1.259 103 Y HN 0.814 nan 8.280 nan 0.000 0.468 104 G N -0.062 108.835 108.800 0.162 0.000 2.614 104 G HA2 0.314 4.274 3.960 0.000 0.000 0.239 104 G HA3 0.314 4.274 3.960 0.000 0.000 0.239 104 G C 0.991 175.960 174.900 0.115 0.000 1.240 104 G CA -0.034 45.117 45.100 0.084 0.000 0.842 104 G HN 0.955 nan 8.290 nan 0.000 0.584 105 G N -0.820 108.027 108.800 0.077 0.000 2.534 105 G HA2 0.465 4.425 3.960 0.000 0.000 0.217 105 G HA3 0.465 4.425 3.960 0.000 0.000 0.217 105 G C 0.938 175.882 174.900 0.074 0.000 1.128 105 G CA 0.951 46.092 45.100 0.068 0.000 0.784 105 G HN 1.956 nan 8.290 nan 0.000 0.542 106 G N -2.272 106.587 108.800 0.098 0.000 2.525 106 G HA2 0.308 4.269 3.960 0.000 0.000 0.685 106 G HA3 0.308 4.269 3.960 0.000 0.000 0.685 106 G C -0.797 174.180 174.900 0.128 0.000 1.285 106 G CA -0.406 44.768 45.100 0.123 0.000 0.849 106 G HN 0.589 nan 8.290 nan 0.000 0.653 107 T N 0.586 115.246 114.554 0.176 0.000 2.928 107 T HA 0.554 4.904 4.350 0.000 0.000 0.296 107 T C 0.045 174.854 174.700 0.183 0.000 1.000 107 T CA -0.518 61.671 62.100 0.149 0.000 0.989 107 T CB 1.917 70.863 68.868 0.129 0.000 1.005 107 T HN 1.057 nan 8.240 nan 0.000 0.442 108 V N 4.010 124.000 119.914 0.126 0.000 2.368 108 V HA 0.317 4.437 4.120 0.000 0.000 0.266 108 V C 0.151 176.313 176.094 0.114 0.000 1.045 108 V CA -0.607 61.770 62.300 0.128 0.000 0.899 108 V CB 0.957 32.829 31.823 0.082 0.000 1.006 108 V HN 0.695 nan 8.190 nan 0.000 0.470 109 V N 4.698 124.712 119.914 0.166 0.000 2.370 109 V HA 0.411 4.531 4.120 0.000 0.000 0.279 109 V C 0.376 176.533 176.094 0.104 0.000 1.029 109 V CA -0.179 62.186 62.300 0.108 0.000 0.870 109 V CB 1.732 33.607 31.823 0.086 0.000 0.984 109 V HN 0.933 nan 8.190 nan 0.000 0.451 110 T N 4.632 119.221 114.554 0.057 0.000 2.791 110 T HA 0.483 4.834 4.350 0.000 0.000 0.288 110 T C -0.325 174.393 174.700 0.031 0.000 0.999 110 T CA -0.392 61.737 62.100 0.048 0.000 0.952 110 T CB 1.445 70.335 68.868 0.035 0.000 0.938 110 T HN 0.310 nan 8.240 nan 0.000 0.444 111 V N 4.682 124.617 119.914 0.035 0.000 2.333 111 V HA 0.343 4.463 4.120 0.000 0.000 0.274 111 V C 0.039 176.144 176.094 0.018 0.000 1.028 111 V CA -0.986 61.326 62.300 0.020 0.000 0.851 111 V CB 0.598 32.434 31.823 0.022 0.000 1.000 111 V HN 0.792 nan 8.190 nan 0.000 0.456 112 N N 3.082 121.788 118.700 0.010 0.000 2.498 112 N HA 0.656 5.396 4.740 0.000 0.000 0.287 112 N C 0.505 176.019 175.510 0.006 0.000 1.097 112 N CA -0.188 52.867 53.050 0.009 0.000 0.973 112 N CB 1.374 39.865 38.487 0.007 0.000 1.153 112 N HN 0.859 nan 8.380 nan 0.000 0.472 113 A N 0.000 122.824 122.820 0.007 0.000 2.254 113 A HA 0.000 4.320 4.320 0.000 0.000 0.244 113 A CA 0.000 52.040 52.037 0.004 0.000 0.836 113 A CB 0.000 19.003 19.000 0.005 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486