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 2xul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTXXXXXXX DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.777 122.181 120.400 0.006 0.000 2.375 2 K HA 0.603 4.923 4.320 -0.001 0.000 0.249 2 K C -1.227 175.380 176.600 0.011 0.000 0.942 2 K CA -0.821 55.472 56.287 0.009 0.000 0.806 2 K CB 2.686 35.192 32.500 0.010 0.000 1.227 2 K HN 0.616 nan 8.250 nan 0.000 0.430 3 K N 1.970 122.379 120.400 0.016 0.000 2.211 3 K HA 0.378 4.697 4.320 -0.001 0.000 0.275 3 K C -0.763 175.854 176.600 0.028 0.000 1.024 3 K CA -0.400 55.898 56.287 0.020 0.000 0.887 3 K CB 0.465 32.978 32.500 0.022 0.000 1.084 3 K HN 0.380 nan 8.250 nan 0.000 0.463 4 I N 4.138 124.721 120.570 0.022 0.000 2.312 4 I HA 0.186 4.356 4.170 -0.001 0.000 0.290 4 I C -0.434 175.700 176.117 0.029 0.000 1.008 4 I CA -0.056 61.256 61.300 0.020 0.000 1.226 4 I CB 1.609 39.609 38.000 -0.001 0.000 1.371 4 I HN 0.597 nan 8.210 nan 0.000 0.468 5 E N 5.730 125.967 120.200 0.062 0.000 2.145 5 E HA 0.739 5.088 4.350 -0.001 0.000 0.270 5 E C -0.835 175.784 176.600 0.031 0.000 0.906 5 E CA -0.788 55.664 56.400 0.086 0.000 0.761 5 E CB 1.873 31.689 29.700 0.194 0.000 1.116 5 E HN 0.621 nan 8.360 nan 0.000 0.408 6 A N 4.409 127.224 122.820 -0.008 0.000 2.343 6 A HA 0.512 4.831 4.320 -0.001 0.000 0.308 6 A C -0.699 176.863 177.584 -0.038 0.000 1.092 6 A CA -0.745 51.247 52.037 -0.075 0.000 0.751 6 A CB 0.731 19.684 19.000 -0.078 0.000 1.203 6 A HN 0.475 nan 8.150 nan 0.000 0.452 7 I N 4.160 124.699 120.570 -0.051 0.000 2.331 7 I HA 0.488 4.657 4.170 -0.001 0.000 0.292 7 I C 0.156 176.247 176.117 -0.042 0.000 0.998 7 I CA -0.143 61.150 61.300 -0.011 0.000 1.267 7 I CB 0.315 38.337 38.000 0.038 0.000 1.386 7 I HN 0.721 nan 8.210 nan 0.000 0.476 8 I N 3.033 123.580 120.570 -0.038 0.000 3.174 8 I HA 0.610 4.779 4.170 -0.001 0.000 0.313 8 I C -0.214 175.870 176.117 -0.056 0.000 1.155 8 I CA -1.385 59.876 61.300 -0.066 0.000 0.977 8 I CB 1.930 39.869 38.000 -0.101 0.000 1.248 8 I HN 0.354 nan 8.210 nan 0.000 0.453 9 R N 1.970 122.412 120.500 -0.095 0.000 2.570 9 R HA 0.199 4.539 4.340 -0.001 0.000 0.277 9 R C -1.838 174.405 176.300 -0.094 0.000 1.039 9 R CA -1.082 54.974 56.100 -0.072 0.000 1.065 9 R CB 0.163 30.384 30.300 -0.131 0.000 0.964 9 R HN 0.462 nan 8.270 nan 0.000 0.428 10 P HA -0.183 nan 4.420 nan 0.000 0.218 10 P C 0.858 178.190 177.300 0.054 0.000 1.149 10 P CA 1.228 64.352 63.100 0.040 0.000 0.817 10 P CB 0.003 31.754 31.700 0.085 0.000 0.785 11 F N -0.593 119.362 119.950 0.009 0.000 2.407 11 F HA 0.077 4.604 4.527 -0.000 0.000 0.299 11 F C 1.463 177.266 175.800 0.005 0.000 1.097 11 F CA 0.872 58.876 58.000 0.007 0.000 1.422 11 F CB -1.000 38.004 39.000 0.007 0.000 1.067 11 F HN -0.305 nan 8.300 nan 0.000 0.539 12 K N 1.238 121.244 120.400 -0.656 0.000 2.439 12 K HA -0.032 4.287 4.320 -0.001 0.000 0.197 12 K C 1.959 178.444 176.600 -0.191 0.000 1.041 12 K CA 0.511 56.511 56.287 -0.479 0.000 0.970 12 K CB -0.690 31.474 32.500 -0.559 0.000 0.773 12 K HN 0.385 nan 8.250 nan 0.000 0.479 13 L N 2.040 123.194 121.223 -0.115 0.000 2.010 13 L HA -0.277 4.062 4.340 -0.001 0.000 0.219 13 L C 1.411 178.258 176.870 -0.038 0.000 1.077 13 L CA 2.075 56.881 54.840 -0.057 0.000 0.773 13 L CB -0.774 41.272 42.059 -0.021 0.000 0.892 13 L HN 0.143 nan 8.230 nan 0.000 0.436 14 D N -0.977 119.412 120.400 -0.018 0.000 2.104 14 D HA -0.210 4.430 4.640 -0.001 0.000 0.194 14 D C 2.173 178.464 176.300 -0.014 0.000 0.994 14 D CA 1.642 55.639 54.000 -0.005 0.000 0.830 14 D CB 0.000 40.811 40.800 0.017 0.000 0.959 14 D HN 0.516 nan 8.370 nan 0.000 0.452 15 E N -0.418 119.766 120.200 -0.026 0.000 2.072 15 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 15 E C 2.196 178.773 176.600 -0.038 0.000 0.985 15 E CA 0.600 56.983 56.400 -0.028 0.000 0.801 15 E CB 0.205 29.881 29.700 -0.039 0.000 0.750 15 E HN 0.128 nan 8.360 nan 0.000 0.452 16 V N 1.757 121.637 119.914 -0.056 0.000 2.287 16 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 16 V C 2.450 178.523 176.094 -0.034 0.000 1.053 16 V CA 2.029 64.298 62.300 -0.052 0.000 1.027 16 V CB -0.578 31.206 31.823 -0.064 0.000 0.646 16 V HN 0.244 nan 8.190 nan 0.000 0.447 17 K N 0.156 120.539 120.400 -0.028 0.000 2.032 17 K HA -0.199 4.121 4.320 -0.001 0.000 0.209 17 K C 2.125 178.717 176.600 -0.014 0.000 1.048 17 K CA 2.036 58.312 56.287 -0.018 0.000 0.927 17 K CB -0.280 32.212 32.500 -0.013 0.000 0.712 17 K HN 0.453 nan 8.250 nan 0.000 0.441 18 I N 0.943 121.505 120.570 -0.013 0.000 2.202 18 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 18 I C 2.546 178.656 176.117 -0.011 0.000 1.091 18 I CA 1.146 62.440 61.300 -0.009 0.000 1.368 18 I CB -0.375 37.621 38.000 -0.005 0.000 1.058 18 I HN 0.258 nan 8.210 nan 0.000 0.410 19 A N 0.847 123.658 122.820 -0.015 0.000 1.940 19 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 19 A C 2.287 179.862 177.584 -0.015 0.000 1.176 19 A CA 1.496 53.523 52.037 -0.016 0.000 0.631 19 A CB -0.776 18.212 19.000 -0.021 0.000 0.814 19 A HN 0.379 nan 8.150 nan 0.000 0.446 20 L N -0.947 120.266 121.223 -0.017 0.000 2.044 20 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 20 L C 2.520 179.383 176.870 -0.011 0.000 1.075 20 L CA 0.861 55.692 54.840 -0.015 0.000 0.747 20 L CB -0.463 41.586 42.059 -0.017 0.000 0.903 20 L HN 0.225 nan 8.230 nan 0.000 0.435 21 V N 0.093 120.001 119.914 -0.010 0.000 2.343 21 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 21 V C 2.082 178.172 176.094 -0.006 0.000 1.051 21 V CA 1.728 64.023 62.300 -0.007 0.000 1.036 21 V CB -0.675 31.145 31.823 -0.006 0.000 0.654 21 V HN 0.473 nan 8.190 nan 0.000 0.451 22 N N 0.529 119.226 118.700 -0.006 0.000 2.364 22 N HA -0.074 4.666 4.740 -0.001 0.000 0.183 22 N C 1.373 176.879 175.510 -0.006 0.000 1.022 22 N CA 1.346 54.393 53.050 -0.005 0.000 0.883 22 N CB -0.273 38.211 38.487 -0.005 0.000 0.965 22 N HN 0.526 nan 8.380 nan 0.000 0.438 23 A N -0.854 121.962 122.820 -0.007 0.000 2.423 23 A HA 0.524 4.843 4.320 -0.001 0.000 0.246 23 A C 1.326 178.906 177.584 -0.006 0.000 1.278 23 A CA 0.386 52.419 52.037 -0.007 0.000 0.903 23 A CB -0.236 18.759 19.000 -0.009 0.000 0.997 23 A HN 0.225 nan 8.150 nan 0.000 0.510 24 G N -0.383 108.413 108.800 -0.006 0.000 2.136 24 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.242 24 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.242 24 G C -0.075 174.822 174.900 -0.005 0.000 0.989 24 G CA 0.182 45.279 45.100 -0.005 0.000 0.682 24 G HN 0.380 nan 8.290 nan 0.000 0.522 25 I N 1.677 122.243 120.570 -0.006 0.000 2.282 25 I HA 0.442 4.612 4.170 -0.001 0.000 0.290 25 I C 0.615 176.728 176.117 -0.006 0.000 1.090 25 I CA -1.026 60.270 61.300 -0.007 0.000 1.231 25 I CB 0.793 38.788 38.000 -0.009 0.000 1.434 25 I HN 0.366 nan 8.210 nan 0.000 0.487 26 V N 4.272 124.183 119.914 -0.005 0.000 2.305 26 V HA 1.012 5.131 4.120 -0.001 0.000 0.275 26 V C -0.138 175.954 176.094 -0.004 0.000 1.020 26 V CA -0.114 62.183 62.300 -0.004 0.000 0.811 26 V CB 0.994 32.815 31.823 -0.004 0.000 1.031 26 V HN 0.930 nan 8.190 nan 0.000 0.439 27 G N 6.559 115.357 108.800 -0.004 0.000 2.026 27 G HA2 0.516 4.475 3.960 -0.001 0.000 0.208 27 G HA3 0.516 4.475 3.960 -0.001 0.000 0.208 27 G C -1.384 173.514 174.900 -0.003 0.000 1.640 27 G CA -0.235 44.863 45.100 -0.003 0.000 0.946 27 G HN 1.851 nan 8.290 nan 0.000 0.709 28 M N 0.013 119.611 119.600 -0.003 0.000 2.603 28 M HA 0.821 5.300 4.480 -0.001 0.000 0.275 28 M C -1.453 174.846 176.300 -0.002 0.000 1.226 28 M CA -0.881 54.417 55.300 -0.003 0.000 0.870 28 M CB 2.069 34.666 32.600 -0.006 0.000 1.716 28 M HN 0.303 nan 8.290 nan 0.000 0.482 29 T N 1.662 116.215 114.554 -0.001 0.000 2.841 29 T HA 0.673 5.022 4.350 -0.001 0.000 0.285 29 T C -0.994 173.706 174.700 0.000 0.000 0.991 29 T CA -0.540 61.560 62.100 -0.000 0.000 0.966 29 T CB 1.951 70.819 68.868 0.001 0.000 0.962 29 T HN 0.515 nan 8.240 nan 0.000 0.438 30 V N 3.593 123.507 119.914 -0.000 0.000 2.495 30 V HA 0.795 4.914 4.120 -0.001 0.000 0.298 30 V C -0.094 176.001 176.094 0.001 0.000 1.031 30 V CA -0.716 61.584 62.300 -0.000 0.000 0.871 30 V CB 1.791 33.613 31.823 -0.002 0.000 0.988 30 V HN 1.080 nan 8.190 nan 0.000 0.432 31 S N 2.537 118.239 115.700 0.003 0.000 2.595 31 S HA 0.673 5.143 4.470 -0.001 0.000 0.281 31 S C -0.950 173.653 174.600 0.005 0.000 1.117 31 S CA -1.097 57.104 58.200 0.002 0.000 0.873 31 S CB 1.969 65.169 63.200 -0.000 0.000 1.108 31 S HN 0.650 nan 8.310 nan 0.000 0.477 32 E N 0.712 120.914 120.200 0.004 0.000 2.289 32 E HA 0.526 4.876 4.350 -0.001 0.000 0.278 32 E C -0.201 176.400 176.600 0.001 0.000 1.032 32 E CA -0.707 55.697 56.400 0.006 0.000 0.854 32 E CB 1.319 31.023 29.700 0.007 0.000 1.046 32 E HN 0.615 nan 8.360 nan 0.000 0.409 33 V N 0.206 120.125 119.914 0.008 0.000 3.130 33 V HA 0.648 4.767 4.120 -0.001 0.000 0.310 33 V C -0.611 175.493 176.094 0.017 0.000 1.158 33 V CA -1.222 61.079 62.300 0.001 0.000 1.029 33 V CB 2.137 33.965 31.823 0.010 0.000 1.057 33 V HN 0.566 nan 8.190 nan 0.000 0.436 34 R N 0.228 120.730 120.500 0.003 0.000 2.778 34 R HA 0.905 5.245 4.340 -0.001 0.000 0.277 34 R C -0.139 176.255 176.300 0.158 0.000 0.977 34 R CA -0.144 56.000 56.100 0.072 0.000 0.950 34 R CB 2.233 32.540 30.300 0.012 0.000 1.165 34 R HN 1.334 nan 8.270 nan 0.000 0.474 35 G N 0.944 109.923 108.800 0.299 0.000 2.559 35 G HA2 0.550 4.509 3.960 -0.001 0.000 0.291 35 G HA3 0.550 4.509 3.960 -0.001 0.000 0.291 35 G C -1.765 173.310 174.900 0.292 0.000 1.424 35 G CA -0.715 44.565 45.100 0.301 0.000 0.786 35 G HN 0.443 nan 8.290 nan 0.000 0.485 36 F N -1.451 118.568 119.950 0.115 0.000 2.643 36 F HA 0.941 5.469 4.527 0.000 0.000 0.314 36 F C 0.339 176.155 175.800 0.027 0.000 1.096 36 F CA -0.696 57.306 58.000 0.004 0.000 0.953 36 F CB 1.341 40.255 39.000 -0.142 0.000 1.345 36 F HN 0.911 nan 8.300 nan 0.000 0.468 37 G N 0.607 109.570 108.800 0.271 0.000 3.135 37 G HA2 0.378 4.338 3.960 -0.001 0.000 0.159 37 G HA3 0.378 4.338 3.960 -0.001 0.000 0.159 37 G C 0.139 175.189 174.900 0.250 0.000 1.244 37 G CA -0.966 44.242 45.100 0.179 0.000 0.965 37 G HN 0.719 nan 8.290 nan 0.000 0.599 38 R N -0.362 120.223 120.500 0.142 0.000 2.133 38 R HA -0.132 4.207 4.340 -0.001 0.000 0.247 38 R C 2.024 178.371 176.300 0.078 0.000 1.151 38 R CA 1.570 57.733 56.100 0.104 0.000 0.971 38 R CB -0.238 30.099 30.300 0.063 0.000 0.866 38 R HN 0.349 nan 8.270 nan 0.000 0.447 39 Q N 0.656 120.499 119.800 0.072 0.000 2.365 39 Q HA 0.106 4.446 4.340 -0.001 0.000 0.203 39 Q C -0.364 175.622 176.000 -0.023 0.000 0.929 39 Q CA 0.148 55.965 55.803 0.023 0.000 0.948 39 Q CB 0.364 29.115 28.738 0.021 0.000 1.043 39 Q HN 0.170 nan 8.270 nan 0.000 0.505 40 K N -0.804 119.585 120.400 -0.019 0.000 3.069 40 K HA -0.248 4.072 4.320 -0.001 0.000 0.267 40 K C 0.635 177.055 176.600 -0.299 0.000 1.082 40 K CA 0.296 56.381 56.287 -0.336 0.000 0.782 40 K CB -2.082 30.191 32.500 -0.378 0.000 1.230 40 K HN 0.526 nan 8.250 nan 0.000 0.488 41 G N -0.469 108.298 108.800 -0.055 0.000 2.159 41 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.256 41 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.256 41 G C -0.305 174.581 174.900 -0.023 0.000 0.977 41 G CA 0.263 45.354 45.100 -0.016 0.000 0.652 41 G HN 0.234 nan 8.290 nan 0.000 0.531 42 Q N 1.230 121.011 119.800 -0.033 0.000 2.349 42 Q HA 0.604 4.944 4.340 -0.001 0.000 0.254 42 Q C 1.033 177.034 176.000 0.002 0.000 0.980 42 Q CA 0.740 56.529 55.803 -0.023 0.000 0.924 42 Q CB 0.371 29.087 28.738 -0.037 0.000 1.209 42 Q HN 0.719 nan 8.270 nan 0.000 0.445 52 T N 0.609 115.108 114.554 -0.091 0.000 2.795 52 T HA 0.472 4.821 4.350 -0.001 0.000 0.314 52 T C -0.083 174.508 174.700 -0.181 0.000 1.069 52 T CA 0.720 62.754 62.100 -0.111 0.000 1.071 52 T CB 0.319 69.139 68.868 -0.080 0.000 0.988 52 T HN 2.388 nan 8.240 nan 0.000 0.543 53 V N 2.900 122.671 119.914 -0.239 0.000 2.577 53 V HA 0.716 4.835 4.120 -0.001 0.000 0.303 53 V C -1.090 174.748 176.094 -0.426 0.000 1.042 53 V CA -0.627 61.420 62.300 -0.421 0.000 0.872 53 V CB 1.838 33.261 31.823 -0.667 0.000 0.998 53 V HN 1.006 nan 8.190 nan 0.000 0.423 54 E N 4.932 124.888 120.200 -0.408 0.000 2.277 54 E HA 0.504 4.853 4.350 -0.001 0.000 0.266 54 E C -1.566 174.904 176.600 -0.217 0.000 0.901 54 E CA -0.430 55.839 56.400 -0.219 0.000 0.782 54 E CB 2.645 32.308 29.700 -0.062 0.000 1.228 54 E HN 0.670 nan 8.360 nan 0.000 0.424 55 F N 1.056 121.096 119.950 0.149 0.000 2.404 55 F HA 0.367 4.894 4.527 -0.001 0.000 0.339 55 F C 0.336 176.212 175.800 0.126 0.000 1.105 55 F CA -0.533 57.590 58.000 0.205 0.000 1.087 55 F CB 0.767 39.866 39.000 0.166 0.000 1.143 55 F HN 0.109 nan 8.300 nan 0.000 0.491 56 L N 2.967 124.374 121.223 0.307 0.000 2.330 56 L HA 0.421 4.761 4.340 -0.001 0.000 0.271 56 L C -0.330 176.638 176.870 0.163 0.000 1.013 56 L CA -1.266 53.688 54.840 0.190 0.000 0.816 56 L CB 1.329 43.475 42.059 0.145 0.000 1.287 56 L HN 0.394 nan 8.230 nan 0.000 0.435 57 Q N 3.132 123.003 119.800 0.119 0.000 2.297 57 Q HA 0.272 4.612 4.340 -0.001 0.000 0.267 57 Q C -0.721 175.330 176.000 0.085 0.000 1.006 57 Q CA 0.246 56.103 55.803 0.091 0.000 0.896 57 Q CB 1.147 29.929 28.738 0.075 0.000 1.186 57 Q HN 0.351 nan 8.270 nan 0.000 0.392 58 K N 1.854 122.295 120.400 0.069 0.000 2.372 58 K HA 0.595 4.915 4.320 -0.001 0.000 0.251 58 K C -0.402 176.219 176.600 0.034 0.000 1.055 58 K CA -0.924 55.394 56.287 0.052 0.000 0.879 58 K CB 1.545 34.078 32.500 0.053 0.000 1.384 58 K HN 0.407 nan 8.250 nan 0.000 0.465 59 L N 1.200 122.433 121.223 0.016 0.000 2.346 59 L HA 0.450 4.789 4.340 -0.001 0.000 0.274 59 L C -0.254 176.619 176.870 0.006 0.000 1.007 59 L CA -0.858 53.986 54.840 0.008 0.000 0.818 59 L CB 1.996 44.052 42.059 -0.004 0.000 1.284 59 L HN 0.438 nan 8.230 nan 0.000 0.424 60 K N 3.122 123.529 120.400 0.011 0.000 2.263 60 K HA 0.503 4.822 4.320 -0.001 0.000 0.272 60 K C -1.387 175.218 176.600 0.008 0.000 1.033 60 K CA -0.657 55.640 56.287 0.018 0.000 0.884 60 K CB 0.944 33.461 32.500 0.027 0.000 1.107 60 K HN 0.290 nan 8.250 nan 0.000 0.460 61 L N 3.883 125.107 121.223 0.002 0.000 2.295 61 L HA 0.371 4.710 4.340 -0.001 0.000 0.285 61 L C -0.351 176.523 176.870 0.007 0.000 1.035 61 L CA -0.029 54.809 54.840 -0.003 0.000 0.806 61 L CB 1.504 43.553 42.059 -0.017 0.000 1.214 61 L HN 0.665 nan 8.230 nan 0.000 0.426 62 E N 4.340 124.544 120.200 0.007 0.000 2.187 62 E HA 0.659 5.009 4.350 -0.001 0.000 0.268 62 E C -1.175 175.428 176.600 0.005 0.000 0.896 62 E CA -0.383 56.024 56.400 0.011 0.000 0.766 62 E CB 2.277 31.985 29.700 0.013 0.000 1.142 62 E HN 0.369 nan 8.360 nan 0.000 0.408 63 I N 2.483 123.056 120.570 0.005 0.000 2.534 63 I HA 0.221 4.390 4.170 -0.001 0.000 0.286 63 I C -0.917 175.201 176.117 0.003 0.000 1.094 63 I CA -0.895 60.405 61.300 0.001 0.000 1.055 63 I CB 1.846 39.843 38.000 -0.005 0.000 1.225 63 I HN 0.200 nan 8.210 nan 0.000 0.435 64 V N 6.850 126.766 119.914 0.002 0.000 2.407 64 V HA 0.649 4.768 4.120 -0.001 0.000 0.278 64 V C 0.141 176.235 176.094 0.001 0.000 1.037 64 V CA -0.509 61.793 62.300 0.003 0.000 0.900 64 V CB 1.538 33.362 31.823 0.003 0.000 0.983 64 V HN 0.556 nan 8.190 nan 0.000 0.459 65 V N 1.475 121.389 119.914 0.001 0.000 3.167 65 V HA 0.659 4.779 4.120 -0.001 0.000 0.310 65 V C -0.383 175.711 176.094 0.000 0.000 1.207 65 V CA -1.158 61.142 62.300 -0.000 0.000 1.059 65 V CB 1.916 33.738 31.823 -0.002 0.000 1.079 65 V HN 0.745 nan 8.190 nan 0.000 0.446 66 E N 0.771 120.971 120.200 -0.001 0.000 2.398 66 E HA 0.093 4.442 4.350 -0.001 0.000 0.263 66 E C 0.050 176.650 176.600 -0.000 0.000 1.046 66 E CA 0.009 56.409 56.400 -0.000 0.000 0.908 66 E CB 0.679 30.378 29.700 -0.001 0.000 0.963 66 E HN 0.748 nan 8.360 nan 0.000 0.431 67 D N 2.031 122.431 120.400 0.000 0.000 2.228 67 D HA -0.198 4.441 4.640 -0.001 0.000 0.203 67 D C 1.593 177.893 176.300 -0.001 0.000 0.988 67 D CA 1.330 55.330 54.000 0.001 0.000 0.864 67 D CB -0.175 40.626 40.800 0.001 0.000 0.928 67 D HN 0.523 nan 8.370 nan 0.000 0.469 68 A N 0.298 123.117 122.820 -0.001 0.000 2.067 68 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 68 A C 1.953 179.536 177.584 -0.003 0.000 1.158 68 A CA 1.031 53.067 52.037 -0.002 0.000 0.661 68 A CB -0.297 18.702 19.000 -0.002 0.000 0.801 68 A HN 0.234 nan 8.150 nan 0.000 0.452 69 Q N -0.764 119.034 119.800 -0.003 0.000 2.392 69 Q HA 0.094 4.433 4.340 -0.001 0.000 0.203 69 Q C 1.704 177.700 176.000 -0.006 0.000 0.917 69 Q CA 0.346 56.146 55.803 -0.005 0.000 0.939 69 Q CB 0.161 28.896 28.738 -0.005 0.000 1.063 69 Q HN 0.470 nan 8.270 nan 0.000 0.516 70 V N 1.605 121.516 119.914 -0.005 0.000 2.255 70 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 70 V C 1.534 177.622 176.094 -0.010 0.000 1.051 70 V CA 2.155 64.451 62.300 -0.006 0.000 1.018 70 V CB -0.379 31.442 31.823 -0.003 0.000 0.641 70 V HN 0.350 nan 8.190 nan 0.000 0.445 71 D N -0.325 120.070 120.400 -0.010 0.000 2.178 71 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 71 D C 2.257 178.548 176.300 -0.014 0.000 0.980 71 D CA 1.706 55.699 54.000 -0.012 0.000 0.842 71 D CB -0.372 40.422 40.800 -0.010 0.000 0.948 71 D HN 0.425 nan 8.370 nan 0.000 0.472 72 T N 0.518 115.065 114.554 -0.012 0.000 2.674 72 T HA -0.100 4.249 4.350 -0.001 0.000 0.265 72 T C 2.284 176.974 174.700 -0.016 0.000 1.039 72 T CA 0.924 63.017 62.100 -0.013 0.000 1.150 72 T CB -0.345 68.517 68.868 -0.010 0.000 0.864 72 T HN -0.023 nan 8.240 nan 0.000 0.427 73 V N 1.396 121.300 119.914 -0.016 0.000 2.332 73 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 73 V C 2.375 178.453 176.094 -0.027 0.000 1.055 73 V CA 1.537 63.825 62.300 -0.020 0.000 1.038 73 V CB -0.690 31.123 31.823 -0.017 0.000 0.651 73 V HN 0.470 nan 8.190 nan 0.000 0.450 74 I N 0.182 120.735 120.570 -0.028 0.000 2.142 74 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 74 I C 2.368 178.463 176.117 -0.037 0.000 1.078 74 I CA 1.759 63.037 61.300 -0.037 0.000 1.343 74 I CB -0.624 37.354 38.000 -0.036 0.000 1.046 74 I HN 0.312 nan 8.210 nan 0.000 0.405 75 D N 1.033 121.416 120.400 -0.029 0.000 2.116 75 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 75 D C 2.150 178.433 176.300 -0.029 0.000 0.998 75 D CA 1.208 55.193 54.000 -0.027 0.000 0.836 75 D CB -0.358 40.430 40.800 -0.020 0.000 0.951 75 D HN 0.151 nan 8.370 nan 0.000 0.449 76 K N 0.608 120.992 120.400 -0.027 0.000 2.057 76 K HA -0.043 4.276 4.320 -0.001 0.000 0.207 76 K C 2.420 178.998 176.600 -0.036 0.000 1.049 76 K CA 0.393 56.664 56.287 -0.028 0.000 0.931 76 K CB -0.718 31.768 32.500 -0.024 0.000 0.714 76 K HN 0.292 nan 8.250 nan 0.000 0.440 77 I N 0.405 120.949 120.570 -0.042 0.000 2.179 77 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 77 I C 2.257 178.338 176.117 -0.060 0.000 1.088 77 I CA 0.896 62.163 61.300 -0.054 0.000 1.357 77 I CB -0.380 37.584 38.000 -0.060 0.000 1.051 77 I HN -0.161 nan 8.210 nan 0.000 0.409 78 V N 1.119 121.000 119.914 -0.056 0.000 2.252 78 V HA -0.363 3.756 4.120 -0.001 0.000 0.249 78 V C 2.732 178.798 176.094 -0.046 0.000 1.056 78 V CA 2.235 64.502 62.300 -0.054 0.000 1.022 78 V CB -1.140 30.655 31.823 -0.047 0.000 0.641 78 V HN 0.536 nan 8.190 nan 0.000 0.445 79 A N -0.380 122.418 122.820 -0.037 0.000 1.940 79 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 79 A C 2.326 179.889 177.584 -0.035 0.000 1.176 79 A CA 2.286 54.305 52.037 -0.030 0.000 0.631 79 A CB -0.655 18.331 19.000 -0.023 0.000 0.814 79 A HN 0.616 nan 8.150 nan 0.000 0.446 80 A N -1.028 121.765 122.820 -0.045 0.000 1.975 80 A HA 0.438 4.758 4.320 -0.001 0.000 0.215 80 A C 2.269 179.803 177.584 -0.084 0.000 1.170 80 A CA 1.479 53.483 52.037 -0.054 0.000 0.656 80 A CB -0.511 18.457 19.000 -0.053 0.000 0.821 80 A HN 0.967 nan 8.150 nan 0.000 0.449 81 A N -0.828 121.936 122.820 -0.093 0.000 2.115 81 A HA 0.236 4.556 4.320 -0.001 0.000 0.211 81 A C 1.378 178.897 177.584 -0.109 0.000 1.169 81 A CA -0.010 51.948 52.037 -0.132 0.000 0.787 81 A CB -0.209 18.717 19.000 -0.125 0.000 0.858 81 A HN 0.410 nan 8.150 nan 0.000 0.474 82 R N 1.140 121.600 120.500 -0.067 0.000 2.449 82 R HA 0.150 4.489 4.340 -0.001 0.000 0.296 82 R C 1.020 177.310 176.300 -0.017 0.000 1.047 82 R CA 1.054 57.131 56.100 -0.039 0.000 1.018 82 R CB 0.410 30.694 30.300 -0.027 0.000 0.962 82 R HN 0.369 nan 8.270 nan 0.000 0.428 83 T N 0.385 114.944 114.554 0.007 0.000 2.971 83 T HA 0.206 4.555 4.350 -0.001 0.000 0.252 83 T C 1.255 175.978 174.700 0.038 0.000 1.022 83 T CA 0.432 62.562 62.100 0.049 0.000 0.980 83 T CB 0.543 69.477 68.868 0.110 0.000 1.044 83 T HN 0.768 nan 8.240 nan 0.000 0.501 84 G N 1.177 109.990 108.800 0.022 0.000 2.176 84 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.253 84 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.253 84 G C -0.163 174.751 174.900 0.023 0.000 0.979 84 G CA 0.129 45.240 45.100 0.018 0.000 0.641 84 G HN 0.616 nan 8.290 nan 0.000 0.530 85 E N 0.238 120.458 120.200 0.034 0.000 2.232 85 E HA 0.554 4.903 4.350 -0.001 0.000 0.265 85 E C 1.250 177.870 176.600 0.033 0.000 1.001 85 E CA -0.670 55.751 56.400 0.035 0.000 0.870 85 E CB 1.424 31.153 29.700 0.048 0.000 1.175 85 E HN 0.675 nan 8.360 nan 0.000 0.407 86 I N -2.210 118.378 120.570 0.031 0.000 2.752 86 I HA 0.332 4.501 4.170 -0.001 0.000 0.287 86 I C 1.025 177.165 176.117 0.039 0.000 1.188 86 I CA 0.392 61.711 61.300 0.031 0.000 1.427 86 I CB 0.040 38.058 38.000 0.030 0.000 1.365 86 I HN 0.652 nan 8.210 nan 0.000 0.585 87 G N 3.333 112.155 108.800 0.036 0.000 2.141 87 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.231 87 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.231 87 G C 0.348 175.265 174.900 0.027 0.000 0.984 87 G CA 0.235 45.361 45.100 0.043 0.000 0.660 87 G HN 0.770 nan 8.290 nan 0.000 0.525 88 D N 0.610 121.015 120.400 0.010 0.000 2.263 88 D HA 0.363 5.002 4.640 -0.001 0.000 0.208 88 D C 1.725 177.999 176.300 -0.043 0.000 0.971 88 D CA 2.507 56.497 54.000 -0.018 0.000 0.867 88 D CB 0.009 40.795 40.800 -0.023 0.000 0.929 88 D HN 1.712 nan 8.370 nan 0.000 0.492 89 G N -0.615 108.162 108.800 -0.038 0.000 2.371 89 G HA2 0.036 3.996 3.960 -0.001 0.000 0.663 89 G HA3 0.036 3.996 3.960 -0.001 0.000 0.663 89 G C -1.197 173.639 174.900 -0.107 0.000 1.311 89 G CA -0.702 44.360 45.100 -0.064 0.000 0.985 89 G HN 0.165 nan 8.290 nan 0.000 0.566 90 K N -0.859 119.431 120.400 -0.182 0.000 2.546 90 K HA 0.726 5.045 4.320 -0.001 0.000 0.264 90 K C -1.149 175.108 176.600 -0.572 0.000 0.937 90 K CA -0.892 55.182 56.287 -0.354 0.000 0.833 90 K CB 1.706 33.995 32.500 -0.351 0.000 1.378 90 K HN 0.586 nan 8.250 nan 0.000 0.432 91 I N 3.685 123.846 120.570 -0.683 0.000 2.498 91 I HA 0.429 4.599 4.170 -0.001 0.000 0.290 91 I C -1.243 174.451 176.117 -0.706 0.000 1.032 91 I CA -0.857 60.106 61.300 -0.561 0.000 1.073 91 I CB 1.327 39.170 38.000 -0.263 0.000 1.251 91 I HN 0.438 nan 8.210 nan 0.000 0.426 92 F N 5.253 125.193 119.950 -0.016 0.000 2.477 92 F HA 0.471 4.997 4.527 -0.002 0.000 0.335 92 F C -0.083 175.709 175.800 -0.013 0.000 1.130 92 F CA -0.960 57.031 58.000 -0.015 0.000 0.948 92 F CB 1.637 40.627 39.000 -0.017 0.000 1.154 92 F HN -0.038 nan 8.300 nan 0.000 0.439 93 V N 3.072 123.064 119.914 0.131 0.000 2.407 93 V HA 0.652 4.772 4.120 -0.001 0.000 0.278 93 V C -0.141 175.999 176.094 0.076 0.000 1.037 93 V CA -0.459 61.886 62.300 0.075 0.000 0.900 93 V CB 1.318 33.163 31.823 0.037 0.000 0.983 93 V HN 0.860 nan 8.190 nan 0.000 0.459 94 S N 5.941 121.675 115.700 0.056 0.000 2.599 94 S HA 0.762 5.232 4.470 -0.001 0.000 0.287 94 S C -3.131 171.482 174.600 0.022 0.000 1.105 94 S CA -1.728 56.494 58.200 0.038 0.000 0.899 94 S CB 2.641 65.861 63.200 0.033 0.000 1.100 94 S HN 0.487 nan 8.310 nan 0.000 0.482 95 P HA 0.383 nan 4.420 nan 0.000 0.278 95 P C -1.075 176.229 177.300 0.007 0.000 1.238 95 P CA -0.462 62.643 63.100 0.010 0.000 0.794 95 P CB 0.925 32.629 31.700 0.007 0.000 0.955 96 V N 3.528 123.446 119.914 0.006 0.000 2.444 96 V HA 0.118 4.237 4.120 -0.001 0.000 0.294 96 V C 0.849 176.944 176.094 0.002 0.000 1.022 96 V CA -0.174 62.128 62.300 0.004 0.000 0.850 96 V CB 1.464 33.289 31.823 0.004 0.000 0.992 96 V HN 0.475 nan 8.190 nan 0.000 0.426 97 D N 2.719 123.119 120.400 0.001 0.000 2.277 97 D HA 0.016 4.656 4.640 -0.001 0.000 0.208 97 D C 0.677 176.977 176.300 0.000 0.000 0.962 97 D CA 0.990 54.990 54.000 0.000 0.000 0.865 97 D CB 0.597 41.397 40.800 -0.001 0.000 0.939 97 D HN 0.607 nan 8.370 nan 0.000 0.510 98 Q N -0.791 119.009 119.800 0.000 0.000 2.468 98 Q HA 0.222 4.562 4.340 -0.001 0.000 0.263 98 Q C -1.751 174.249 176.000 -0.000 0.000 0.979 98 Q CA -0.298 55.505 55.803 -0.000 0.000 0.932 98 Q CB 1.783 30.520 28.738 -0.001 0.000 1.462 98 Q HN -0.131 nan 8.270 nan 0.000 0.403 99 T N 3.288 117.841 114.554 -0.000 0.000 2.848 99 T HA 0.697 5.046 4.350 -0.001 0.000 0.285 99 T C -1.009 173.691 174.700 -0.001 0.000 0.995 99 T CA -0.384 61.716 62.100 -0.000 0.000 0.970 99 T CB 0.687 69.555 68.868 -0.000 0.000 0.976 99 T HN 0.367 nan 8.240 nan 0.000 0.441 100 I N 2.218 122.787 120.570 -0.001 0.000 2.478 100 I HA 0.418 4.588 4.170 -0.001 0.000 0.287 100 I C 0.150 176.266 176.117 -0.001 0.000 1.042 100 I CA -0.731 60.569 61.300 -0.001 0.000 1.067 100 I CB 1.813 39.812 38.000 -0.001 0.000 1.233 100 I HN 0.413 nan 8.210 nan 0.000 0.431 101 R N 5.611 126.110 120.500 -0.001 0.000 2.401 101 R HA 0.362 4.702 4.340 -0.001 0.000 0.299 101 R C 0.677 176.976 176.300 -0.001 0.000 1.064 101 R CA -0.034 56.066 56.100 -0.001 0.000 1.000 101 R CB 0.547 30.846 30.300 -0.001 0.000 0.973 101 R HN 0.738 nan 8.270 nan 0.000 0.438 102 I N 3.897 124.467 120.570 -0.001 0.000 2.252 102 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 102 I C 2.517 178.634 176.117 -0.001 0.000 1.102 102 I CA 1.099 62.398 61.300 -0.001 0.000 1.385 102 I CB -0.291 37.708 38.000 -0.001 0.000 1.064 102 I HN 0.731 nan 8.210 nan 0.000 0.414 103 R N 0.843 121.342 120.500 -0.001 0.000 2.103 103 R HA -0.219 4.120 4.340 -0.001 0.000 0.242 103 R C 2.154 178.453 176.300 -0.001 0.000 1.142 103 R CA 2.485 58.584 56.100 -0.001 0.000 0.960 103 R CB -0.158 30.142 30.300 -0.001 0.000 0.858 103 R HN 0.517 nan 8.270 nan 0.000 0.439 104 T N -5.670 108.884 114.554 -0.001 0.000 2.955 104 T HA 0.278 4.627 4.350 -0.001 0.000 0.251 104 T C 1.289 175.989 174.700 -0.001 0.000 1.002 104 T CA 0.440 62.540 62.100 -0.001 0.000 0.970 104 T CB 0.959 69.827 68.868 -0.001 0.000 1.091 104 T HN 0.406 nan 8.240 nan 0.000 0.495 105 G N 1.671 110.470 108.800 -0.001 0.000 2.179 105 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 105 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 105 G C -0.184 174.716 174.900 -0.001 0.000 0.977 105 G CA 0.160 45.259 45.100 -0.001 0.000 0.641 105 G HN 0.697 nan 8.290 nan 0.000 0.533 106 E N 0.753 120.953 120.200 -0.001 0.000 2.442 106 E HA 0.352 4.701 4.350 -0.001 0.000 0.262 106 E C 0.478 177.077 176.600 -0.001 0.000 1.004 106 E CA 0.546 56.945 56.400 -0.001 0.000 0.928 106 E CB 0.458 30.158 29.700 -0.001 0.000 0.937 106 E HN 0.397 nan 8.360 nan 0.000 0.446 107 K N 2.878 123.278 120.400 -0.001 0.000 2.203 107 K HA 0.269 4.589 4.320 -0.001 0.000 0.251 107 K C -0.050 176.550 176.600 -0.001 0.000 0.944 107 K CA -0.879 55.408 56.287 -0.001 0.000 0.829 107 K CB 1.396 33.896 32.500 -0.001 0.000 1.125 107 K HN 0.464 nan 8.250 nan 0.000 0.430 108 N N 0.566 119.266 118.700 -0.000 0.000 1.347 108 N HA -0.354 4.386 4.740 -0.001 0.000 0.148 108 N C 1.116 176.626 175.510 -0.000 0.000 0.780 108 N CA 1.938 54.988 53.050 -0.000 0.000 1.015 108 N CB -1.516 36.971 38.487 -0.000 0.000 1.262 108 N HN 0.734 nan 8.380 nan 0.000 0.496 109 A N 0.476 123.296 122.820 -0.000 0.000 1.917 109 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 109 A C 1.616 179.200 177.584 -0.001 0.000 1.182 109 A CA 2.666 54.703 52.037 -0.001 0.000 0.633 109 A CB -0.678 18.322 19.000 -0.001 0.000 0.819 109 A HN 0.637 nan 8.150 nan 0.000 0.448 110 D N -0.412 119.987 120.400 -0.001 0.000 2.219 110 D HA 0.045 4.685 4.640 -0.001 0.000 0.205 110 D C 1.954 178.254 176.300 -0.001 0.000 0.970 110 D CA 1.277 55.277 54.000 -0.001 0.000 0.851 110 D CB -0.209 40.591 40.800 -0.001 0.000 0.943 110 D HN 0.476 nan 8.370 nan 0.000 0.488 111 A N -0.277 122.542 122.820 -0.001 0.000 2.178 111 A HA 0.114 4.433 4.320 -0.001 0.000 0.211 111 A C 2.059 179.643 177.584 -0.001 0.000 1.157 111 A CA 0.235 52.271 52.037 -0.001 0.000 0.780 111 A CB -0.040 18.960 19.000 -0.001 0.000 0.828 111 A HN 0.146 nan 8.150 nan 0.000 0.476 112 I N -0.952 119.618 120.570 -0.001 0.000 3.445 112 I HA 0.151 4.321 4.170 -0.001 0.000 0.288 112 I C 1.910 178.026 176.117 -0.001 0.000 1.198 112 I CA 0.504 61.803 61.300 -0.001 0.000 1.417 112 I CB -0.429 37.571 38.000 -0.001 0.000 1.205 112 I HN 0.286 nan 8.210 nan 0.000 0.448 113 S N 0.000 115.699 115.700 -0.001 0.000 2.498 113 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 113 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 113 S CB 0.000 nan 63.200 nan 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517