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 2opo_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAEDTPQDIA DRERIFKRFD TNGDGKISSS ELGDALKTLG SVTPDEVRRM DATA SEQUENCE MAEIDTDGDG FISFDEFTDF ARANRGLVKD VSKIF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.019 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 A N 1.512 124.319 122.820 -0.022 0.000 2.271 3 A HA 0.709 5.028 4.320 -0.000 0.000 0.317 3 A C 0.047 177.618 177.584 -0.021 0.000 1.245 3 A CA -0.321 51.703 52.037 -0.022 0.000 0.857 3 A CB 0.540 19.524 19.000 -0.026 0.000 1.175 3 A HN 0.784 nan 8.150 nan 0.000 0.512 4 E N 2.117 122.305 120.200 -0.019 0.000 2.366 4 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 4 E C -0.762 175.825 176.600 -0.021 0.000 1.051 4 E CA -0.624 55.764 56.400 -0.020 0.000 0.884 4 E CB 0.556 30.245 29.700 -0.017 0.000 1.006 4 E HN 0.648 nan 8.360 nan 0.000 0.417 5 D N 2.166 122.552 120.400 -0.023 0.000 2.399 5 D HA 0.032 4.672 4.640 -0.000 0.000 0.241 5 D C -0.059 176.229 176.300 -0.020 0.000 1.133 5 D CA 0.279 54.264 54.000 -0.024 0.000 0.890 5 D CB 1.050 41.834 40.800 -0.027 0.000 1.201 5 D HN 0.445 nan 8.370 nan 0.000 0.432 6 T N -1.388 113.154 114.554 -0.019 0.000 2.918 6 T HA 0.349 4.699 4.350 -0.000 0.000 0.283 6 T C -1.907 172.783 174.700 -0.017 0.000 1.001 6 T CA -1.732 60.359 62.100 -0.016 0.000 1.041 6 T CB 1.658 70.518 68.868 -0.013 0.000 1.028 6 T HN -0.047 nan 8.240 nan 0.000 0.511 7 P HA -0.127 nan 4.420 nan 0.000 0.216 7 P C 1.694 178.986 177.300 -0.014 0.000 1.150 7 P CA 0.868 63.959 63.100 -0.015 0.000 0.837 7 P CB 0.093 31.786 31.700 -0.012 0.000 0.786 8 Q N 0.059 119.852 119.800 -0.011 0.000 2.096 8 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 8 Q C 1.693 177.687 176.000 -0.011 0.000 0.982 8 Q CA 1.816 57.615 55.803 -0.008 0.000 0.850 8 Q CB -1.023 27.712 28.738 -0.005 0.000 0.901 8 Q HN 0.183 nan 8.270 nan 0.000 0.422 9 D N -0.264 120.127 120.400 -0.015 0.000 2.104 9 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 9 D C 1.761 178.047 176.300 -0.024 0.000 0.994 9 D CA 1.181 55.169 54.000 -0.019 0.000 0.830 9 D CB -0.128 40.658 40.800 -0.023 0.000 0.959 9 D HN 0.290 nan 8.370 nan 0.000 0.452 10 I N 1.389 121.943 120.570 -0.027 0.000 2.179 10 I HA -0.198 3.971 4.170 -0.000 0.000 0.242 10 I C 2.591 178.691 176.117 -0.028 0.000 1.088 10 I CA 0.722 62.002 61.300 -0.034 0.000 1.357 10 I CB -1.463 36.516 38.000 -0.035 0.000 1.051 10 I HN -0.116 nan 8.210 nan 0.000 0.409 11 A N 0.835 123.643 122.820 -0.019 0.000 1.883 11 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 11 A C 2.013 179.594 177.584 -0.006 0.000 1.186 11 A CA 2.223 54.254 52.037 -0.010 0.000 0.624 11 A CB -0.754 18.242 19.000 -0.005 0.000 0.822 11 A HN 0.372 nan 8.150 nan 0.000 0.444 12 D N -0.625 119.771 120.400 -0.007 0.000 2.097 12 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 12 D C 2.232 178.524 176.300 -0.013 0.000 0.989 12 D CA 1.335 55.332 54.000 -0.005 0.000 0.827 12 D CB -0.338 40.459 40.800 -0.005 0.000 0.966 12 D HN 0.481 nan 8.370 nan 0.000 0.456 13 R N 0.582 121.069 120.500 -0.022 0.000 2.073 13 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 13 R C 2.271 178.569 176.300 -0.003 0.000 1.134 13 R CA 1.036 57.119 56.100 -0.028 0.000 0.952 13 R CB -0.187 30.086 30.300 -0.045 0.000 0.850 13 R HN 0.319 nan 8.270 nan 0.000 0.433 14 E N 0.268 120.461 120.200 -0.011 0.000 2.085 14 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 14 E C 2.103 178.741 176.600 0.063 0.000 0.994 14 E CA 1.034 57.443 56.400 0.015 0.000 0.801 14 E CB -0.099 29.595 29.700 -0.011 0.000 0.743 14 E HN 0.234 nan 8.360 nan 0.000 0.453 15 R N 0.879 121.400 120.500 0.036 0.000 2.081 15 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 15 R C 2.242 178.567 176.300 0.041 0.000 1.131 15 R CA 1.271 57.396 56.100 0.041 0.000 0.960 15 R CB -0.144 30.173 30.300 0.027 0.000 0.856 15 R HN 0.142 nan 8.270 nan 0.000 0.436 16 I N -0.123 120.445 120.570 -0.004 0.000 2.286 16 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 16 I C 2.107 178.118 176.117 -0.176 0.000 1.104 16 I CA 0.932 62.166 61.300 -0.110 0.000 1.397 16 I CB -0.308 37.559 38.000 -0.222 0.000 1.072 16 I HN 0.165 nan 8.210 nan 0.000 0.417 17 F N 2.113 121.933 119.950 -0.216 0.000 2.095 17 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 17 F C 2.431 178.222 175.800 -0.015 0.000 1.104 17 F CA 1.807 59.714 58.000 -0.155 0.000 1.232 17 F CB -0.139 38.801 39.000 -0.099 0.000 0.987 17 F HN -0.161 nan 8.300 nan 0.000 0.475 18 K N -0.313 120.218 120.400 0.220 0.000 2.148 18 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 18 K C 2.274 178.929 176.600 0.091 0.000 1.050 18 K CA 1.187 57.568 56.287 0.156 0.000 0.942 18 K CB -0.221 32.365 32.500 0.144 0.000 0.724 18 K HN 0.243 nan 8.250 nan 0.000 0.446 19 R N 0.214 120.783 120.500 0.116 0.000 2.075 19 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 19 R C 1.786 178.228 176.300 0.236 0.000 1.126 19 R CA 1.278 57.476 56.100 0.163 0.000 0.963 19 R CB -0.086 30.336 30.300 0.204 0.000 0.858 19 R HN 0.057 nan 8.270 nan 0.000 0.435 20 F N 1.207 121.092 119.950 -0.108 0.000 2.186 20 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 20 F C 1.085 176.764 175.800 -0.201 0.000 1.090 20 F CA 0.770 58.676 58.000 -0.157 0.000 1.307 20 F CB -0.695 38.175 39.000 -0.216 0.000 1.019 20 F HN 0.047 nan 8.300 nan 0.000 0.489 21 D N 0.321 120.678 120.400 -0.071 0.000 2.608 21 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 21 D C 1.316 177.601 176.300 -0.026 0.000 1.123 21 D CA 0.303 54.227 54.000 -0.127 0.000 1.030 21 D CB -0.061 40.592 40.800 -0.245 0.000 1.093 21 D HN 0.217 nan 8.370 nan 0.000 0.497 22 T N -0.468 114.074 114.554 -0.020 0.000 2.962 22 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 22 T C 1.474 176.175 174.700 0.001 0.000 1.088 22 T CA 0.836 62.933 62.100 -0.006 0.000 1.127 22 T CB -0.178 68.678 68.868 -0.020 0.000 0.883 22 T HN 0.352 nan 8.240 nan 0.000 0.493 23 N N 1.625 120.325 118.700 -0.000 0.000 2.373 23 N HA 0.141 4.880 4.740 -0.000 0.000 0.181 23 N C 1.570 177.093 175.510 0.022 0.000 1.082 23 N CA 0.810 53.865 53.050 0.009 0.000 0.885 23 N CB -0.490 38.000 38.487 0.005 0.000 0.977 23 N HN 0.614 nan 8.380 nan 0.000 0.462 24 G N 1.762 110.580 108.800 0.031 0.000 2.160 24 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.251 24 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.251 24 G C 0.158 175.097 174.900 0.065 0.000 1.008 24 G CA 0.549 45.681 45.100 0.054 0.000 0.724 24 G HN 0.658 nan 8.290 nan 0.000 0.514 25 D N -0.676 119.762 120.400 0.063 0.000 2.340 25 D HA 0.366 5.006 4.640 -0.000 0.000 0.220 25 D C 1.800 178.160 176.300 0.101 0.000 1.039 25 D CA 0.555 54.594 54.000 0.066 0.000 0.866 25 D CB -0.482 40.346 40.800 0.046 0.000 0.913 25 D HN 1.556 nan 8.370 nan 0.000 0.523 26 G N 0.497 109.396 108.800 0.166 0.000 2.157 26 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.248 26 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.248 26 G C -0.004 175.114 174.900 0.364 0.000 0.979 26 G CA 0.283 45.543 45.100 0.266 0.000 0.650 26 G HN 0.693 nan 8.290 nan 0.000 0.529 27 K N -0.513 120.030 120.400 0.238 0.000 2.477 27 K HA 0.796 5.116 4.320 -0.000 0.000 0.255 27 K C -0.819 175.799 176.600 0.031 0.000 0.952 27 K CA -1.325 55.086 56.287 0.206 0.000 0.826 27 K CB 2.266 34.840 32.500 0.124 0.000 1.331 27 K HN 0.104 nan 8.250 nan 0.000 0.437 28 I N 2.402 122.964 120.570 -0.014 0.000 2.339 28 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 28 I C 0.374 176.488 176.117 -0.004 0.000 0.994 28 I CA -0.503 60.749 61.300 -0.080 0.000 1.191 28 I CB 1.812 39.732 38.000 -0.132 0.000 1.343 28 I HN 0.825 nan 8.210 nan 0.000 0.458 29 S N 3.235 118.929 115.700 -0.011 0.000 2.669 29 S HA 0.197 4.667 4.470 -0.000 0.000 0.270 29 S C 1.276 175.873 174.600 -0.006 0.000 1.225 29 S CA -0.125 58.074 58.200 -0.002 0.000 0.991 29 S CB 1.571 64.766 63.200 -0.007 0.000 0.987 29 S HN 0.720 nan 8.310 nan 0.000 0.552 30 S N 0.563 116.260 115.700 -0.004 0.000 2.382 30 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 30 S C 1.966 176.552 174.600 -0.024 0.000 1.027 30 S CA 1.312 59.506 58.200 -0.010 0.000 0.991 30 S CB -1.181 62.013 63.200 -0.010 0.000 0.823 30 S HN 0.778 nan 8.310 nan 0.000 0.469 31 S N 1.520 117.204 115.700 -0.027 0.000 2.368 31 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 31 S C 1.922 176.488 174.600 -0.057 0.000 1.029 31 S CA 1.278 59.456 58.200 -0.037 0.000 0.988 31 S CB -0.527 62.655 63.200 -0.030 0.000 0.838 31 S HN 0.697 nan 8.310 nan 0.000 0.462 32 E N 0.177 120.342 120.200 -0.057 0.000 2.110 32 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 32 E C 2.028 178.546 176.600 -0.136 0.000 0.988 32 E CA 1.226 57.574 56.400 -0.087 0.000 0.804 32 E CB -0.226 29.434 29.700 -0.066 0.000 0.745 32 E HN 0.397 nan 8.360 nan 0.000 0.458 33 L N 0.533 121.707 121.223 -0.081 0.000 2.027 33 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 33 L C 2.184 178.975 176.870 -0.131 0.000 1.074 33 L CA 2.197 56.987 54.840 -0.083 0.000 0.745 33 L CB -0.897 41.170 42.059 0.014 0.000 0.898 33 L HN 0.080 nan 8.230 nan 0.000 0.433 34 G N -1.108 107.642 108.800 -0.084 0.000 2.418 34 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 34 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 34 G C 1.267 176.107 174.900 -0.101 0.000 1.158 34 G CA 0.868 45.926 45.100 -0.070 0.000 0.771 34 G HN 0.427 nan 8.290 nan 0.000 0.545 35 D N 0.989 121.313 120.400 -0.125 0.000 2.117 35 D HA -0.025 4.615 4.640 -0.000 0.000 0.197 35 D C 2.826 179.001 176.300 -0.209 0.000 0.987 35 D CA 1.191 55.110 54.000 -0.135 0.000 0.829 35 D CB -0.465 40.261 40.800 -0.124 0.000 0.961 35 D HN 0.299 nan 8.370 nan 0.000 0.460 36 A N 0.782 123.380 122.820 -0.369 0.000 1.877 36 A HA -0.145 4.174 4.320 -0.000 0.000 0.216 36 A C 2.417 179.767 177.584 -0.389 0.000 1.186 36 A CA 1.041 52.700 52.037 -0.630 0.000 0.620 36 A CB -0.875 17.240 19.000 -1.475 0.000 0.822 36 A HN 0.200 nan 8.150 nan 0.000 0.443 37 L N -0.687 120.382 121.223 -0.257 0.000 1.989 37 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 37 L C 2.554 179.394 176.870 -0.051 0.000 1.071 37 L CA 2.025 56.816 54.840 -0.081 0.000 0.749 37 L CB -0.519 41.546 42.059 0.011 0.000 0.890 37 L HN 0.331 nan 8.230 nan 0.000 0.431 38 K N -0.344 120.021 120.400 -0.059 0.000 2.218 38 K HA -0.189 4.130 4.320 -0.000 0.000 0.205 38 K C 2.035 178.612 176.600 -0.039 0.000 1.046 38 K CA 1.825 58.091 56.287 -0.036 0.000 0.933 38 K CB -0.448 32.030 32.500 -0.038 0.000 0.728 38 K HN 0.550 nan 8.250 nan 0.000 0.454 39 T N -0.223 114.294 114.554 -0.061 0.000 2.849 39 T HA -0.114 4.235 4.350 -0.000 0.000 0.270 39 T C 1.768 176.455 174.700 -0.023 0.000 1.066 39 T CA 0.849 62.922 62.100 -0.044 0.000 1.130 39 T CB -0.342 68.493 68.868 -0.055 0.000 0.864 39 T HN 0.135 nan 8.240 nan 0.000 0.481 40 L N 0.896 122.109 121.223 -0.018 0.000 2.265 40 L HA 0.059 4.399 4.340 -0.000 0.000 0.215 40 L C 3.055 179.920 176.870 -0.008 0.000 1.117 40 L CA 1.039 55.875 54.840 -0.006 0.000 0.782 40 L CB -0.966 41.093 42.059 0.001 0.000 0.914 40 L HN 0.504 nan 8.230 nan 0.000 0.441 41 G N -0.991 107.804 108.800 -0.008 0.000 2.462 41 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 41 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 41 G C 1.245 176.140 174.900 -0.009 0.000 1.121 41 G CA 0.830 45.926 45.100 -0.007 0.000 0.758 41 G HN 0.415 nan 8.290 nan 0.000 0.559 42 S N -0.294 115.400 115.700 -0.010 0.000 2.588 42 S HA 0.311 4.780 4.470 -0.000 0.000 0.245 42 S C 0.206 174.802 174.600 -0.008 0.000 1.021 42 S CA -0.535 57.660 58.200 -0.009 0.000 1.006 42 S CB 1.027 64.222 63.200 -0.010 0.000 0.830 42 S HN 0.194 nan 8.310 nan 0.000 0.468 43 V N 4.460 124.369 119.914 -0.008 0.000 2.617 43 V HA 0.155 4.275 4.120 -0.000 0.000 0.304 43 V C 0.726 176.815 176.094 -0.008 0.000 1.040 43 V CA 0.368 62.664 62.300 -0.006 0.000 1.149 43 V CB 0.533 32.352 31.823 -0.008 0.000 0.914 43 V HN 0.644 nan 8.190 nan 0.000 0.487 44 T N 5.071 119.622 114.554 -0.006 0.000 2.882 44 T HA 0.420 4.769 4.350 -0.000 0.000 0.287 44 T C -1.648 173.046 174.700 -0.011 0.000 1.014 44 T CA -1.352 60.743 62.100 -0.008 0.000 1.049 44 T CB 1.241 70.106 68.868 -0.005 0.000 1.001 44 T HN 0.537 nan 8.240 nan 0.000 0.525 45 P HA -0.132 nan 4.420 nan 0.000 0.215 45 P C 1.163 178.452 177.300 -0.017 0.000 1.157 45 P CA 1.468 64.557 63.100 -0.017 0.000 0.874 45 P CB -0.063 31.628 31.700 -0.017 0.000 0.790 46 D N -0.454 119.938 120.400 -0.013 0.000 2.123 46 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 46 D C 1.784 178.078 176.300 -0.011 0.000 0.992 46 D CA 1.329 55.322 54.000 -0.012 0.000 0.833 46 D CB -0.309 40.487 40.800 -0.007 0.000 0.954 46 D HN 0.178 nan 8.370 nan 0.000 0.455 47 E N -0.564 119.631 120.200 -0.008 0.000 2.047 47 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 47 E C 2.346 178.938 176.600 -0.012 0.000 0.987 47 E CA 1.028 57.426 56.400 -0.004 0.000 0.799 47 E CB 0.077 29.778 29.700 0.002 0.000 0.752 47 E HN 0.174 nan 8.360 nan 0.000 0.449 48 V N 1.043 120.946 119.914 -0.019 0.000 2.343 48 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 48 V C 2.383 178.456 176.094 -0.036 0.000 1.051 48 V CA 1.910 64.192 62.300 -0.029 0.000 1.036 48 V CB -0.480 31.325 31.823 -0.031 0.000 0.654 48 V HN 0.205 nan 8.190 nan 0.000 0.451 49 R N -0.129 120.352 120.500 -0.033 0.000 2.091 49 R HA -0.207 4.132 4.340 -0.000 0.000 0.238 49 R C 2.529 178.809 176.300 -0.033 0.000 1.136 49 R CA 1.965 58.042 56.100 -0.037 0.000 0.959 49 R CB -0.225 30.055 30.300 -0.032 0.000 0.856 49 R HN 0.416 nan 8.270 nan 0.000 0.437 50 R N -0.002 120.484 120.500 -0.023 0.000 2.075 50 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 50 R C 2.369 178.657 176.300 -0.021 0.000 1.126 50 R CA 1.774 57.864 56.100 -0.016 0.000 0.963 50 R CB -0.196 30.100 30.300 -0.006 0.000 0.858 50 R HN 0.253 nan 8.270 nan 0.000 0.435 51 M N -0.154 119.430 119.600 -0.027 0.000 2.132 51 M HA -0.173 4.306 4.480 -0.000 0.000 0.263 51 M C 2.146 178.404 176.300 -0.070 0.000 1.065 51 M CA 1.535 56.809 55.300 -0.043 0.000 1.122 51 M CB -0.026 32.547 32.600 -0.045 0.000 1.365 51 M HN 0.225 nan 8.290 nan 0.000 0.411 52 M N 0.779 120.340 119.600 -0.065 0.000 2.082 52 M HA -0.146 4.334 4.480 -0.000 0.000 0.258 52 M C 2.052 178.317 176.300 -0.058 0.000 1.069 52 M CA 2.331 57.588 55.300 -0.070 0.000 1.102 52 M CB -0.739 31.820 32.600 -0.068 0.000 1.336 52 M HN 0.365 nan 8.290 nan 0.000 0.404 53 A N -0.915 121.878 122.820 -0.044 0.000 2.019 53 A HA -0.159 4.160 4.320 -0.000 0.000 0.219 53 A C 1.966 179.539 177.584 -0.020 0.000 1.164 53 A CA 1.863 53.883 52.037 -0.030 0.000 0.644 53 A CB -0.828 18.159 19.000 -0.023 0.000 0.805 53 A HN 0.703 nan 8.150 nan 0.000 0.449 54 E N -0.783 119.403 120.200 -0.023 0.000 2.285 54 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 54 E C 1.448 178.041 176.600 -0.012 0.000 0.997 54 E CA 0.711 57.108 56.400 -0.004 0.000 0.845 54 E CB -0.001 29.705 29.700 0.010 0.000 0.782 54 E HN 0.727 nan 8.360 nan 0.000 0.491 55 I N 0.129 120.659 120.570 -0.067 0.000 3.445 55 I HA -0.017 4.153 4.170 -0.000 0.000 0.288 55 I C 0.789 176.892 176.117 -0.023 0.000 1.198 55 I CA -0.042 61.205 61.300 -0.088 0.000 1.417 55 I CB 0.407 38.260 38.000 -0.245 0.000 1.205 55 I HN -0.082 nan 8.210 nan 0.000 0.448 56 D N 1.650 122.037 120.400 -0.022 0.000 2.498 56 D HA 0.019 4.658 4.640 -0.000 0.000 0.229 56 D C 1.108 177.415 176.300 0.011 0.000 1.188 56 D CA 0.312 54.315 54.000 0.006 0.000 1.028 56 D CB 0.483 41.277 40.800 -0.010 0.000 1.087 56 D HN 0.052 nan 8.370 nan 0.000 0.510 57 T N 1.340 115.908 114.554 0.024 0.000 2.788 57 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 57 T C 1.114 175.827 174.700 0.022 0.000 1.044 57 T CA 1.534 63.648 62.100 0.024 0.000 1.139 57 T CB -0.099 68.787 68.868 0.031 0.000 0.867 57 T HN 0.540 nan 8.240 nan 0.000 0.454 58 D N 0.372 120.789 120.400 0.029 0.000 2.339 58 D HA 0.213 4.853 4.640 -0.000 0.000 0.217 58 D C 1.438 177.751 176.300 0.022 0.000 1.050 58 D CA 0.532 54.549 54.000 0.028 0.000 0.856 58 D CB -0.792 40.031 40.800 0.038 0.000 0.922 58 D HN 0.396 nan 8.370 nan 0.000 0.518 59 G N 1.960 110.768 108.800 0.013 0.000 2.179 59 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 59 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 59 G C 0.566 175.463 174.900 -0.006 0.000 1.010 59 G CA 0.602 45.700 45.100 -0.005 0.000 0.736 59 G HN 0.571 nan 8.290 nan 0.000 0.513 60 D N -0.490 119.921 120.400 0.020 0.000 2.349 60 D HA 0.320 4.960 4.640 -0.000 0.000 0.224 60 D C 1.794 178.076 176.300 -0.030 0.000 1.029 60 D CA 0.652 54.677 54.000 0.042 0.000 0.879 60 D CB -0.576 40.294 40.800 0.115 0.000 0.906 60 D HN 1.559 nan 8.370 nan 0.000 0.528 61 G N -0.754 107.967 108.800 -0.132 0.000 2.175 61 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 61 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 61 G C -0.138 174.395 174.900 -0.613 0.000 0.982 61 G CA 0.160 45.029 45.100 -0.385 0.000 0.641 61 G HN 0.317 nan 8.290 nan 0.000 0.527 62 F N -0.336 119.611 119.950 -0.006 0.000 2.591 62 F HA 0.651 5.178 4.527 -0.000 0.000 0.309 62 F C 0.276 176.075 175.800 -0.001 0.000 1.098 62 F CA -1.264 56.732 58.000 -0.006 0.000 0.937 62 F CB 1.480 40.480 39.000 0.001 0.000 1.250 62 F HN -0.051 nan 8.300 nan 0.000 0.447 63 I N 2.591 123.282 120.570 0.202 0.000 2.301 63 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 63 I C 0.340 176.540 176.117 0.138 0.000 1.046 63 I CA -0.309 61.066 61.300 0.125 0.000 1.282 63 I CB 0.725 38.763 38.000 0.064 0.000 1.409 63 I HN 0.643 nan 8.210 nan 0.000 0.484 64 S N 5.266 121.048 115.700 0.137 0.000 2.624 64 S HA 0.172 4.642 4.470 -0.000 0.000 0.263 64 S C 0.878 175.593 174.600 0.192 0.000 1.287 64 S CA -0.453 57.832 58.200 0.141 0.000 0.990 64 S CB 0.831 64.105 63.200 0.123 0.000 0.950 64 S HN 0.588 nan 8.310 nan 0.000 0.561 65 F N 1.182 121.187 119.950 0.092 0.000 2.134 65 F HA -0.052 4.474 4.527 -0.000 0.000 0.299 65 F C 1.679 177.585 175.800 0.177 0.000 1.097 65 F CA 1.857 59.947 58.000 0.150 0.000 1.264 65 F CB -0.541 38.520 39.000 0.102 0.000 1.001 65 F HN 0.583 nan 8.300 nan 0.000 0.479 66 D N 0.324 120.807 120.400 0.138 0.000 2.144 66 D HA -0.167 4.472 4.640 -0.000 0.000 0.199 66 D C 2.128 178.417 176.300 -0.018 0.000 0.984 66 D CA 1.496 55.511 54.000 0.025 0.000 0.834 66 D CB -0.360 40.491 40.800 0.086 0.000 0.955 66 D HN 0.476 nan 8.370 nan 0.000 0.465 67 E N -0.543 119.681 120.200 0.041 0.000 2.106 67 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 67 E C 1.801 178.439 176.600 0.062 0.000 0.984 67 E CA 0.336 56.766 56.400 0.051 0.000 0.806 67 E CB -0.134 29.610 29.700 0.074 0.000 0.750 67 E HN 0.205 nan 8.360 nan 0.000 0.458 68 F N 1.661 121.552 119.950 -0.098 0.000 2.102 68 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 68 F C 2.258 177.975 175.800 -0.139 0.000 1.105 68 F CA 1.632 59.567 58.000 -0.109 0.000 1.239 68 F CB -0.644 38.261 39.000 -0.159 0.000 0.991 68 F HN -0.122 nan 8.300 nan 0.000 0.474 69 T N 0.384 114.660 114.554 -0.464 0.000 2.720 69 T HA -0.207 4.142 4.350 -0.000 0.000 0.268 69 T C 1.477 176.008 174.700 -0.283 0.000 1.037 69 T CA 1.706 63.508 62.100 -0.496 0.000 1.144 69 T CB -0.470 68.124 68.868 -0.457 0.000 0.864 69 T HN 0.261 nan 8.240 nan 0.000 0.444 70 D N 0.462 120.770 120.400 -0.154 0.000 2.116 70 D HA -0.085 4.554 4.640 -0.000 0.000 0.193 70 D C 1.706 177.960 176.300 -0.076 0.000 0.998 70 D CA 0.879 54.831 54.000 -0.080 0.000 0.836 70 D CB -0.546 40.245 40.800 -0.015 0.000 0.951 70 D HN 0.325 nan 8.370 nan 0.000 0.449 71 F N 1.498 121.321 119.950 -0.212 0.000 2.095 71 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 71 F C 2.261 177.893 175.800 -0.280 0.000 1.104 71 F CA 1.697 59.572 58.000 -0.207 0.000 1.232 71 F CB -0.360 38.536 39.000 -0.174 0.000 0.987 71 F HN -0.052 nan 8.300 nan 0.000 0.475 72 A N 0.221 122.798 122.820 -0.404 0.000 1.930 72 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 72 A C 2.314 179.701 177.584 -0.328 0.000 1.175 72 A CA 1.559 53.315 52.037 -0.468 0.000 0.627 72 A CB -0.648 17.956 19.000 -0.660 0.000 0.815 72 A HN 0.443 nan 8.150 nan 0.000 0.443 73 R N -0.681 119.657 120.500 -0.270 0.000 2.115 73 R HA 0.006 4.345 4.340 -0.000 0.000 0.230 73 R C 2.188 178.378 176.300 -0.182 0.000 1.111 73 R CA 1.029 57.020 56.100 -0.183 0.000 0.976 73 R CB -0.302 29.916 30.300 -0.136 0.000 0.870 73 R HN 0.489 nan 8.270 nan 0.000 0.445 74 A N 0.696 123.377 122.820 -0.232 0.000 2.169 74 A HA 0.022 4.341 4.320 -0.000 0.000 0.212 74 A C 0.477 177.890 177.584 -0.285 0.000 1.153 74 A CA 0.550 52.449 52.037 -0.229 0.000 0.756 74 A CB 0.201 19.069 19.000 -0.221 0.000 0.813 74 A HN 0.227 nan 8.150 nan 0.000 0.471 75 N N -0.540 117.943 118.700 -0.361 0.000 2.672 75 N HA 0.171 4.911 4.740 -0.000 0.000 0.295 75 N C 0.091 175.470 175.510 -0.218 0.000 1.924 75 N CA -0.178 52.673 53.050 -0.331 0.000 0.851 75 N CB 0.751 38.910 38.487 -0.547 0.000 1.281 75 N HN 0.299 nan 8.380 nan 0.000 0.494 76 R N 0.132 120.541 120.500 -0.151 0.000 2.152 76 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 76 R C 2.177 178.448 176.300 -0.048 0.000 1.117 76 R CA 1.532 57.575 56.100 -0.094 0.000 0.981 76 R CB -0.040 30.217 30.300 -0.072 0.000 0.870 76 R HN 0.283 nan 8.270 nan 0.000 0.451 77 G N 0.792 109.566 108.800 -0.044 0.000 2.402 77 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 77 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 77 G C 1.262 176.175 174.900 0.021 0.000 1.162 77 G CA 0.250 45.346 45.100 -0.007 0.000 0.777 77 G HN 0.151 nan 8.290 nan 0.000 0.539 78 L N 0.504 121.733 121.223 0.009 0.000 2.141 78 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 78 L C 2.907 179.830 176.870 0.088 0.000 1.094 78 L CA 0.933 55.808 54.840 0.059 0.000 0.763 78 L CB -0.087 42.004 42.059 0.052 0.000 0.908 78 L HN 0.095 nan 8.230 nan 0.000 0.437 79 V N -0.759 119.185 119.914 0.051 0.000 2.255 79 V HA -0.209 3.911 4.120 -0.000 0.000 0.243 79 V C 2.459 178.610 176.094 0.094 0.000 1.038 79 V CA 1.420 63.769 62.300 0.081 0.000 1.008 79 V CB -0.599 31.241 31.823 0.028 0.000 0.645 79 V HN 0.336 nan 8.190 nan 0.000 0.449 80 K N 0.030 120.468 120.400 0.064 0.000 2.283 80 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 80 K C 1.616 178.270 176.600 0.089 0.000 1.048 80 K CA 1.063 57.391 56.287 0.068 0.000 0.948 80 K CB -0.497 32.028 32.500 0.042 0.000 0.742 80 K HN 0.495 nan 8.250 nan 0.000 0.458 81 D N 0.476 120.939 120.400 0.105 0.000 2.088 81 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 81 D C 1.991 178.428 176.300 0.228 0.000 0.983 81 D CA 1.224 55.311 54.000 0.146 0.000 0.846 81 D CB -0.173 40.724 40.800 0.162 0.000 0.992 81 D HN -0.196 nan 8.370 nan 0.000 0.448 82 V N 0.635 120.710 119.914 0.269 0.000 2.278 82 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 82 V C 2.402 178.673 176.094 0.296 0.000 1.062 82 V CA 2.067 64.579 62.300 0.353 0.000 1.038 82 V CB -0.814 31.081 31.823 0.121 0.000 0.646 82 V HN 0.165 nan 8.190 nan 0.000 0.447 83 S N 0.590 116.402 115.700 0.187 0.000 2.392 83 S HA -0.300 4.169 4.470 -0.000 0.000 0.225 83 S C 1.701 176.379 174.600 0.131 0.000 1.041 83 S CA 2.391 60.678 58.200 0.144 0.000 1.100 83 S CB -0.424 62.843 63.200 0.111 0.000 1.029 83 S HN 0.863 nan 8.310 nan 0.000 0.424 84 K N 0.009 120.474 120.400 0.108 0.000 2.446 84 K HA 0.324 4.643 4.320 -0.000 0.000 0.203 84 K C 0.650 177.276 176.600 0.043 0.000 1.027 84 K CA 0.216 56.544 56.287 0.068 0.000 1.166 84 K CB 0.160 32.689 32.500 0.049 0.000 0.869 84 K HN 0.208 nan 8.250 nan 0.000 0.504 85 I N -0.046 120.559 120.570 0.058 0.000 3.366 85 I HA 0.229 4.398 4.170 -0.000 0.000 0.267 85 I C 0.354 176.362 176.117 -0.180 0.000 1.149 85 I CA -0.025 61.222 61.300 -0.088 0.000 1.436 85 I CB 0.075 37.977 38.000 -0.163 0.000 1.379 85 I HN -0.018 nan 8.210 nan 0.000 0.460 86 F N 0.000 119.970 119.950 0.034 0.000 2.286 86 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 86 F CA 0.000 58.019 58.000 0.031 0.000 1.383 86 F CB 0.000 39.022 39.000 0.036 0.000 1.145 86 F HN 0.000 nan 8.300 nan 0.000 0.574