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 1nu1_1_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TVREQcEQLE KCVKARERLE LCDERVSSRS QTEEDCTEEL DATA SEQUENCE LDFLHARDHc VAHKLFNSLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.599 176.600 -0.001 0.000 0.000 9 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 9 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 10 E N 0.424 120.623 120.200 -0.001 0.000 2.290 10 E HA 0.150 4.500 4.350 0.000 0.000 0.199 10 E C -0.461 176.138 176.600 -0.002 0.000 0.912 10 E CA 0.408 56.807 56.400 -0.001 0.000 0.924 10 E CB 0.956 30.655 29.700 -0.001 0.000 0.901 10 E HN 0.109 nan 8.360 nan 0.000 0.487 11 E N -0.564 119.635 120.200 -0.002 0.000 2.748 11 E HA 0.043 4.393 4.350 0.000 0.000 0.320 11 E C -0.955 175.643 176.600 -0.003 0.000 0.996 11 E CA 0.082 56.480 56.400 -0.002 0.000 0.835 11 E CB 0.967 30.666 29.700 -0.002 0.000 1.265 11 E HN 0.156 nan 8.360 nan 0.000 0.420 12 E N 2.223 122.421 120.200 -0.003 0.000 1.257 12 E HA 0.019 4.369 4.350 0.000 0.000 0.215 12 E C -0.314 176.283 176.600 -0.005 0.000 1.056 12 E CA -0.073 56.325 56.400 -0.004 0.000 1.083 12 E CB 0.215 29.913 29.700 -0.003 0.000 4.721 12 E HN 0.394 nan 8.360 nan 0.000 0.671 13 L N 3.075 124.294 121.223 -0.006 0.000 2.343 13 L HA 0.400 4.740 4.340 0.000 0.000 0.278 13 L C -0.266 176.598 176.870 -0.010 0.000 0.996 13 L CA -0.715 54.120 54.840 -0.008 0.000 0.831 13 L CB 2.053 44.107 42.059 -0.008 0.000 1.232 13 L HN -0.139 nan 8.230 nan 0.000 0.413 14 V N 3.182 123.090 119.914 -0.011 0.000 2.341 14 V HA 0.015 4.135 4.120 0.000 0.000 0.248 14 V C 0.439 176.522 176.094 -0.018 0.000 1.107 14 V CA -0.211 62.081 62.300 -0.013 0.000 1.069 14 V CB -0.033 31.783 31.823 -0.011 0.000 1.177 14 V HN 0.621 nan 8.190 nan 0.000 0.492 15 D N 7.351 127.739 120.400 -0.020 0.000 2.383 15 D HA 0.121 4.761 4.640 0.000 0.000 0.252 15 D C -1.422 174.857 176.300 -0.036 0.000 1.166 15 D CA -1.070 52.913 54.000 -0.029 0.000 0.879 15 D CB 2.241 43.025 40.800 -0.027 0.000 1.164 15 D HN 0.279 nan 8.370 nan 0.000 0.462 16 P HA -0.104 nan 4.420 nan 0.000 0.219 16 P C 1.573 178.833 177.300 -0.067 0.000 1.150 16 P CA 0.116 63.181 63.100 -0.059 0.000 0.814 16 P CB 0.345 31.997 31.700 -0.079 0.000 0.787 17 L N 0.067 121.245 121.223 -0.077 0.000 2.012 17 L HA -0.160 4.180 4.340 0.000 0.000 0.210 17 L C 1.835 178.678 176.870 -0.045 0.000 1.073 17 L CA 2.426 57.221 54.840 -0.075 0.000 0.748 17 L CB -1.775 40.241 42.059 -0.071 0.000 0.891 17 L HN -0.000 nan 8.230 nan 0.000 0.431 18 T N -3.136 111.399 114.554 -0.031 0.000 2.985 18 T HA -0.098 4.252 4.350 0.000 0.000 0.266 18 T C 1.808 176.500 174.700 -0.012 0.000 1.076 18 T CA 1.265 63.356 62.100 -0.014 0.000 1.135 18 T CB -0.562 68.302 68.868 -0.007 0.000 0.890 18 T HN 0.300 nan 8.240 nan 0.000 0.480 19 T N 1.949 116.491 114.554 -0.019 0.000 2.684 19 T HA -0.097 4.253 4.350 0.000 0.000 0.267 19 T C 2.079 176.770 174.700 -0.015 0.000 1.036 19 T CA 1.331 63.421 62.100 -0.016 0.000 1.148 19 T CB -0.394 68.461 68.868 -0.021 0.000 0.863 19 T HN 0.230 nan 8.240 nan 0.000 0.436 20 V N 0.495 120.394 119.914 -0.024 0.000 2.426 20 V HA 0.032 4.152 4.120 0.000 0.000 0.242 20 V C 2.487 178.571 176.094 -0.016 0.000 1.036 20 V CA 1.056 63.343 62.300 -0.023 0.000 1.044 20 V CB -0.548 31.253 31.823 -0.036 0.000 0.688 20 V HN 0.280 nan 8.190 nan 0.000 0.462 21 R N 0.193 120.682 120.500 -0.017 0.000 2.140 21 R HA -0.261 4.079 4.340 0.000 0.000 0.250 21 R C 2.280 178.592 176.300 0.021 0.000 1.150 21 R CA 2.271 58.369 56.100 -0.003 0.000 0.966 21 R CB -0.293 30.009 30.300 0.004 0.000 0.869 21 R HN 0.659 nan 8.270 nan 0.000 0.445 22 E N 0.096 120.309 120.200 0.021 0.000 2.000 22 E HA -0.294 4.056 4.350 0.000 0.000 0.199 22 E C 2.028 178.647 176.600 0.032 0.000 1.011 22 E CA 1.408 57.828 56.400 0.032 0.000 0.836 22 E CB -0.188 29.524 29.700 0.020 0.000 0.778 22 E HN 0.313 nan 8.360 nan 0.000 0.462 23 Q N 0.073 119.883 119.800 0.017 0.000 2.248 23 Q HA -0.237 4.103 4.340 0.000 0.000 0.208 23 Q C 2.163 178.173 176.000 0.015 0.000 0.984 23 Q CA 1.439 57.251 55.803 0.014 0.000 0.875 23 Q CB -0.159 28.581 28.738 0.004 0.000 0.910 23 Q HN 0.342 nan 8.270 nan 0.000 0.433 24 c N 0.023 118.629 118.600 0.010 0.000 2.543 24 c HA -0.071 4.499 4.570 0.000 0.000 0.281 24 c C 2.504 176.606 174.090 0.020 0.000 1.276 24 c CA 1.104 57.433 56.329 0.000 0.000 1.700 24 c CB -0.788 41.709 42.510 -0.022 0.000 2.093 24 c HN 0.719 nan 8.230 nan 0.000 0.488 25 E N -0.029 120.201 120.200 0.050 0.000 2.273 25 E HA -0.263 4.087 4.350 0.000 0.000 0.198 25 E C 1.999 178.708 176.600 0.181 0.000 1.002 25 E CA 1.270 57.763 56.400 0.154 0.000 0.828 25 E CB -0.172 29.678 29.700 0.249 0.000 0.747 25 E HN 0.717 nan 8.360 nan 0.000 0.491 26 Q N 0.378 120.238 119.800 0.101 0.000 1.856 26 Q HA -0.081 4.259 4.340 0.000 0.000 0.233 26 Q C 0.626 176.673 176.000 0.079 0.000 0.995 26 Q CA 0.880 56.730 55.803 0.079 0.000 0.877 26 Q CB -0.303 28.462 28.738 0.046 0.000 0.937 26 Q HN 0.285 nan 8.270 nan 0.000 0.423 27 L N 2.111 123.366 121.223 0.053 0.000 3.155 27 L HA -0.295 4.045 4.340 0.000 0.000 0.368 27 L C 1.539 178.442 176.870 0.054 0.000 1.206 27 L CA 0.241 55.107 54.840 0.043 0.000 0.807 27 L CB -0.047 42.028 42.059 0.025 0.000 1.097 27 L HN 0.516 nan 8.230 nan 0.000 0.623 28 E N 2.725 122.951 120.200 0.042 0.000 2.786 28 E HA -0.421 3.929 4.350 0.000 0.000 0.237 28 E C 1.763 178.396 176.600 0.055 0.000 0.950 28 E CA 3.039 59.464 56.400 0.042 0.000 1.380 28 E CB -0.037 29.681 29.700 0.030 0.000 1.351 28 E HN 0.648 nan 8.360 nan 0.000 0.484 29 K N -0.531 119.901 120.400 0.053 0.000 2.044 29 K HA -0.210 4.110 4.320 0.000 0.000 0.210 29 K C 2.379 179.037 176.600 0.097 0.000 1.049 29 K CA 1.986 58.310 56.287 0.061 0.000 0.927 29 K CB -0.319 32.214 32.500 0.055 0.000 0.713 29 K HN 0.400 nan 8.250 nan 0.000 0.443 30 C N 0.503 119.872 119.300 0.115 0.000 2.422 30 C HA -0.047 4.413 4.460 0.000 0.000 0.279 30 C C 2.661 177.819 174.990 0.279 0.000 1.305 30 C CA 0.039 59.195 59.018 0.230 0.000 1.757 30 C CB -0.833 27.032 27.740 0.208 0.000 1.962 30 C HN 0.220 nan 8.230 nan 0.000 0.499 31 V N 1.525 121.533 119.914 0.156 0.000 2.255 31 V HA -0.278 3.842 4.120 0.000 0.000 0.247 31 V C 2.548 178.689 176.094 0.079 0.000 1.051 31 V CA 2.150 64.510 62.300 0.100 0.000 1.018 31 V CB -0.612 31.248 31.823 0.062 0.000 0.641 31 V HN 0.570 nan 8.190 nan 0.000 0.445 32 K N 0.047 120.494 120.400 0.078 0.000 2.103 32 K HA -0.010 4.310 4.320 0.000 0.000 0.204 32 K C 2.274 178.918 176.600 0.073 0.000 1.052 32 K CA 1.323 57.645 56.287 0.058 0.000 0.945 32 K CB -0.421 32.106 32.500 0.046 0.000 0.722 32 K HN 0.465 nan 8.250 nan 0.000 0.443 33 A N 1.171 124.067 122.820 0.127 0.000 1.930 33 A HA -0.151 4.169 4.320 0.000 0.000 0.217 33 A C 2.059 179.732 177.584 0.149 0.000 1.175 33 A CA 1.416 53.552 52.037 0.166 0.000 0.627 33 A CB -0.332 18.812 19.000 0.240 0.000 0.815 33 A HN 0.191 nan 8.150 nan 0.000 0.443 34 R N -0.255 120.313 120.500 0.114 0.000 2.119 34 R HA -0.068 4.272 4.340 0.000 0.000 0.222 34 R C 2.028 178.275 176.300 -0.088 0.000 1.088 34 R CA 1.489 57.496 56.100 -0.156 0.000 0.984 34 R CB -0.231 29.896 30.300 -0.288 0.000 0.884 34 R HN 0.659 nan 8.270 nan 0.000 0.447 35 E N 0.334 120.522 120.200 -0.020 0.000 2.031 35 E HA -0.189 4.161 4.350 0.000 0.000 0.193 35 E C 1.895 178.486 176.600 -0.015 0.000 0.994 35 E CA 1.332 57.721 56.400 -0.018 0.000 0.800 35 E CB 0.085 29.786 29.700 0.002 0.000 0.752 35 E HN 0.266 nan 8.360 nan 0.000 0.447 36 R N 0.339 120.840 120.500 0.002 0.000 2.193 36 R HA -0.099 4.241 4.340 0.000 0.000 0.229 36 R C 2.487 178.784 176.300 -0.006 0.000 1.110 36 R CA 0.752 56.854 56.100 0.003 0.000 0.988 36 R CB -0.283 30.027 30.300 0.017 0.000 0.871 36 R HN 0.344 nan 8.270 nan 0.000 0.458 37 L N 1.118 122.330 121.223 -0.020 0.000 1.973 37 L HA -0.193 4.147 4.340 0.000 0.000 0.208 37 L C 1.727 178.567 176.870 -0.050 0.000 1.073 37 L CA 1.821 56.637 54.840 -0.039 0.000 0.746 37 L CB -0.230 41.771 42.059 -0.097 0.000 0.891 37 L HN 0.188 nan 8.230 nan 0.000 0.433 38 E N 0.041 120.200 120.200 -0.068 0.000 2.085 38 E HA -0.262 4.088 4.350 0.000 0.000 0.194 38 E C 2.312 178.891 176.600 -0.035 0.000 0.994 38 E CA 1.152 57.518 56.400 -0.057 0.000 0.801 38 E CB -0.161 29.503 29.700 -0.061 0.000 0.743 38 E HN 0.445 nan 8.360 nan 0.000 0.453 39 L N 0.518 121.724 121.223 -0.027 0.000 1.971 39 L HA -0.280 4.060 4.340 0.000 0.000 0.215 39 L C 2.679 179.540 176.870 -0.014 0.000 1.072 39 L CA 1.428 56.258 54.840 -0.017 0.000 0.758 39 L CB -0.554 41.498 42.059 -0.011 0.000 0.889 39 L HN 0.420 nan 8.230 nan 0.000 0.433 40 C N -0.103 119.189 119.300 -0.013 0.000 2.425 40 C HA -0.185 4.275 4.460 0.000 0.000 0.277 40 C C 2.432 177.415 174.990 -0.011 0.000 1.280 40 C CA 0.616 59.628 59.018 -0.009 0.000 1.744 40 C CB -0.888 26.850 27.740 -0.004 0.000 1.989 40 C HN 0.537 nan 8.230 nan 0.000 0.491 41 D N 0.434 120.823 120.400 -0.018 0.000 2.205 41 D HA -0.196 4.444 4.640 0.000 0.000 0.190 41 D C 1.932 178.223 176.300 -0.015 0.000 1.002 41 D CA 1.962 55.951 54.000 -0.019 0.000 0.848 41 D CB -0.578 40.205 40.800 -0.029 0.000 0.975 41 D HN 0.651 nan 8.370 nan 0.000 0.449 42 E N 0.184 120.374 120.200 -0.016 0.000 2.171 42 E HA -0.183 4.167 4.350 0.000 0.000 0.197 42 E C 2.282 178.876 176.600 -0.009 0.000 0.997 42 E CA 0.829 57.221 56.400 -0.013 0.000 0.810 42 E CB 0.009 29.701 29.700 -0.014 0.000 0.738 42 E HN 0.284 nan 8.360 nan 0.000 0.467 43 R N 0.327 120.822 120.500 -0.008 0.000 2.070 43 R HA -0.119 4.221 4.340 0.000 0.000 0.233 43 R C 2.449 178.746 176.300 -0.005 0.000 1.137 43 R CA 1.565 57.661 56.100 -0.006 0.000 0.945 43 R CB -0.671 29.626 30.300 -0.005 0.000 0.845 43 R HN 0.097 nan 8.270 nan 0.000 0.430 44 V N 1.221 121.132 119.914 -0.005 0.000 2.490 44 V HA -0.221 3.899 4.120 0.000 0.000 0.250 44 V C 2.199 178.290 176.094 -0.004 0.000 1.061 44 V CA 2.021 64.318 62.300 -0.004 0.000 1.064 44 V CB -0.475 31.346 31.823 -0.004 0.000 0.670 44 V HN 0.303 nan 8.190 nan 0.000 0.461 45 S N 0.342 116.038 115.700 -0.006 0.000 2.402 45 S HA -0.127 4.343 4.470 0.000 0.000 0.229 45 S C 1.784 176.381 174.600 -0.005 0.000 1.021 45 S CA 1.371 59.567 58.200 -0.006 0.000 0.974 45 S CB -0.264 62.931 63.200 -0.008 0.000 0.800 45 S HN 0.610 nan 8.310 nan 0.000 0.484 46 S N 1.062 116.759 115.700 -0.005 0.000 2.803 46 S HA 0.294 4.764 4.470 0.000 0.000 0.228 46 S C 0.480 175.078 174.600 -0.003 0.000 0.953 46 S CA 0.040 58.237 58.200 -0.004 0.000 0.983 46 S CB 0.051 63.249 63.200 -0.005 0.000 0.784 46 S HN 0.318 nan 8.310 nan 0.000 0.498 47 R N -1.079 119.419 120.500 -0.003 0.000 2.909 47 R HA 0.453 4.793 4.340 0.000 0.000 0.262 47 R C 0.556 176.855 176.300 -0.002 0.000 1.095 47 R CA -0.042 56.057 56.100 -0.002 0.000 0.965 47 R CB 0.901 31.200 30.300 -0.002 0.000 1.300 47 R HN 0.104 nan 8.270 nan 0.000 0.442 48 S N -0.970 114.729 115.700 -0.001 0.000 3.730 48 S HA 0.002 4.472 4.470 0.000 0.000 0.218 48 S C 0.539 175.139 174.600 -0.001 0.000 1.053 48 S CA -0.125 58.074 58.200 -0.001 0.000 0.878 48 S CB 0.138 63.338 63.200 -0.001 0.000 1.064 48 S HN 0.529 nan 8.310 nan 0.000 0.583 49 Q N 1.794 121.593 119.800 -0.000 0.000 2.291 49 Q HA 0.175 4.515 4.340 0.000 0.000 0.211 49 Q C -0.223 175.777 176.000 -0.000 0.000 0.925 49 Q CA 0.055 55.858 55.803 -0.000 0.000 0.949 49 Q CB -0.160 28.578 28.738 -0.000 0.000 1.015 49 Q HN 0.506 nan 8.270 nan 0.000 0.477 50 T N -0.809 113.745 114.554 -0.000 0.000 2.913 50 T HA 0.134 4.484 4.350 0.000 0.000 0.287 50 T C 0.349 175.049 174.700 0.000 0.000 1.008 50 T CA -0.091 62.009 62.100 -0.000 0.000 1.067 50 T CB 1.178 70.046 68.868 -0.001 0.000 0.996 50 T HN 0.324 nan 8.240 nan 0.000 0.513 51 E N 0.883 121.083 120.200 0.001 0.000 2.676 51 E HA 0.113 4.463 4.350 0.000 0.000 0.225 51 E C -0.081 176.520 176.600 0.002 0.000 0.944 51 E CA -0.111 56.290 56.400 0.002 0.000 1.156 51 E CB 0.474 30.175 29.700 0.002 0.000 1.117 51 E HN 0.659 nan 8.360 nan 0.000 0.523 52 E N 2.052 122.253 120.200 0.002 0.000 1.795 52 E HA -0.067 4.283 4.350 0.000 0.000 0.261 52 E C -0.499 176.103 176.600 0.003 0.000 1.238 52 E CA 0.034 56.435 56.400 0.002 0.000 1.001 52 E CB 0.111 29.812 29.700 0.001 0.000 1.065 52 E HN 0.140 nan 8.360 nan 0.000 0.418 53 D N 2.918 123.320 120.400 0.004 0.000 2.332 53 D HA -0.067 4.573 4.640 0.000 0.000 0.244 53 D C 0.955 177.259 176.300 0.006 0.000 1.136 53 D CA 0.128 54.130 54.000 0.005 0.000 0.884 53 D CB -0.545 40.259 40.800 0.006 0.000 0.906 53 D HN 0.546 nan 8.370 nan 0.000 0.520 54 C N 0.200 119.504 119.300 0.006 0.000 4.205 54 C HA -0.279 4.181 4.460 0.000 0.000 0.289 54 C C 2.289 177.288 174.990 0.014 0.000 1.477 54 C CA 1.227 60.249 59.018 0.007 0.000 2.008 54 C CB -2.420 25.322 27.740 0.002 0.000 1.303 54 C HN 0.432 nan 8.230 nan 0.000 0.796 55 T N -0.108 114.456 114.554 0.016 0.000 2.674 55 T HA -0.236 4.114 4.350 0.000 0.000 0.265 55 T C 1.439 176.158 174.700 0.031 0.000 1.039 55 T CA 1.865 63.978 62.100 0.023 0.000 1.150 55 T CB -0.303 68.576 68.868 0.020 0.000 0.864 55 T HN 0.892 nan 8.240 nan 0.000 0.427 56 E N 0.908 121.124 120.200 0.025 0.000 2.097 56 E HA -0.262 4.088 4.350 0.000 0.000 0.196 56 E C 1.982 178.606 176.600 0.040 0.000 1.000 56 E CA 1.563 57.979 56.400 0.027 0.000 0.804 56 E CB -0.026 29.684 29.700 0.016 0.000 0.740 56 E HN 0.493 nan 8.360 nan 0.000 0.454 57 E N 0.467 120.691 120.200 0.040 0.000 2.150 57 E HA -0.144 4.206 4.350 0.000 0.000 0.193 57 E C 1.924 178.581 176.600 0.095 0.000 0.985 57 E CA 0.642 57.075 56.400 0.054 0.000 0.814 57 E CB -0.212 29.506 29.700 0.032 0.000 0.752 57 E HN 0.238 nan 8.360 nan 0.000 0.466 58 L N 0.403 121.677 121.223 0.086 0.000 1.989 58 L HA -0.199 4.141 4.340 0.000 0.000 0.211 58 L C 1.932 178.914 176.870 0.186 0.000 1.071 58 L CA 1.564 56.482 54.840 0.131 0.000 0.749 58 L CB -0.313 41.800 42.059 0.090 0.000 0.890 58 L HN 0.148 nan 8.230 nan 0.000 0.431 59 L N -0.757 120.537 121.223 0.119 0.000 1.990 59 L HA -0.279 4.061 4.340 0.000 0.000 0.213 59 L C 2.242 179.178 176.870 0.110 0.000 1.072 59 L CA 1.649 56.551 54.840 0.103 0.000 0.755 59 L CB -1.204 40.895 42.059 0.067 0.000 0.889 59 L HN 0.283 nan 8.230 nan 0.000 0.432 60 D N -0.168 120.289 120.400 0.094 0.000 2.149 60 D HA -0.224 4.416 4.640 0.000 0.000 0.198 60 D C 1.857 178.228 176.300 0.119 0.000 0.990 60 D CA 1.206 55.248 54.000 0.069 0.000 0.839 60 D CB -0.332 40.496 40.800 0.048 0.000 0.948 60 D HN 0.290 nan 8.370 nan 0.000 0.460 61 F N 1.038 121.018 119.950 0.051 0.000 2.146 61 F HA -0.063 4.464 4.527 0.000 0.000 0.298 61 F C 1.876 177.721 175.800 0.075 0.000 1.096 61 F CA 0.997 59.030 58.000 0.055 0.000 1.275 61 F CB -0.340 38.681 39.000 0.036 0.000 1.008 61 F HN -0.108 nan 8.300 nan 0.000 0.480 62 L N -0.214 120.934 121.223 -0.124 0.000 1.976 62 L HA -0.276 4.064 4.340 0.000 0.000 0.209 62 L C 2.812 179.602 176.870 -0.132 0.000 1.071 62 L CA 1.851 56.582 54.840 -0.182 0.000 0.746 62 L CB -1.397 40.676 42.059 0.024 0.000 0.890 62 L HN 0.285 nan 8.230 nan 0.000 0.432 63 H N 0.685 119.697 119.070 -0.097 0.000 2.255 63 H HA -0.285 4.271 4.556 0.000 0.000 0.290 63 H C 2.075 177.368 175.328 -0.059 0.000 1.087 63 H CA 2.342 58.359 56.048 -0.053 0.000 1.213 63 H CB -0.016 29.728 29.762 -0.030 0.000 1.349 63 H HN 0.342 nan 8.280 nan 0.000 0.487 64 A N 2.072 125.000 122.820 0.180 0.000 1.892 64 A HA -0.210 4.110 4.320 0.000 0.000 0.218 64 A C 2.694 180.243 177.584 -0.059 0.000 1.188 64 A CA 1.942 54.039 52.037 0.101 0.000 0.631 64 A CB -0.747 18.293 19.000 0.066 0.000 0.822 64 A HN 0.482 nan 8.150 nan 0.000 0.447 65 R N -0.171 120.178 120.500 -0.253 0.000 2.070 65 R HA -0.166 4.174 4.340 0.000 0.000 0.232 65 R C 1.511 177.712 176.300 -0.165 0.000 1.138 65 R CA 2.116 58.044 56.100 -0.285 0.000 0.936 65 R CB -0.872 29.056 30.300 -0.619 0.000 0.839 65 R HN 0.460 nan 8.270 nan 0.000 0.429 66 D N -0.314 119.984 120.400 -0.171 0.000 2.158 66 D HA -0.194 4.446 4.640 0.000 0.000 0.197 66 D C 1.824 178.069 176.300 -0.091 0.000 0.995 66 D CA 1.521 55.452 54.000 -0.114 0.000 0.846 66 D CB -0.473 40.268 40.800 -0.098 0.000 0.941 66 D HN 0.466 nan 8.370 nan 0.000 0.456 67 H N 0.368 119.305 119.070 -0.221 0.000 2.253 67 H HA -0.142 4.414 4.556 0.000 0.000 0.296 67 H C 2.315 177.606 175.328 -0.062 0.000 1.074 67 H CA 2.384 58.322 56.048 -0.183 0.000 1.263 67 H CB -0.727 28.885 29.762 -0.250 0.000 1.363 67 H HN 0.250 nan 8.280 nan 0.000 0.489 68 c N 0.283 118.830 118.600 -0.089 0.000 2.409 68 c HA -0.050 4.520 4.570 0.000 0.000 0.284 68 c C 2.653 176.692 174.090 -0.084 0.000 1.354 68 c CA 0.876 57.142 56.329 -0.106 0.000 1.787 68 c CB -1.435 41.058 42.510 -0.029 0.000 1.900 68 c HN 0.476 nan 8.230 nan 0.000 0.520 69 V N 1.777 121.641 119.914 -0.082 0.000 2.358 69 V HA -0.077 4.043 4.120 0.000 0.000 0.246 69 V C 3.135 179.203 176.094 -0.045 0.000 1.047 69 V CA 2.119 64.381 62.300 -0.062 0.000 1.035 69 V CB -1.370 30.413 31.823 -0.067 0.000 0.658 69 V HN 0.701 nan 8.190 nan 0.000 0.452 70 A N -0.722 122.063 122.820 -0.058 0.000 1.902 70 A HA -0.289 4.031 4.320 0.000 0.000 0.217 70 A C 2.094 179.679 177.584 0.002 0.000 1.181 70 A CA 2.215 54.244 52.037 -0.012 0.000 0.623 70 A CB -0.873 18.095 19.000 -0.053 0.000 0.818 70 A HN 0.705 nan 8.150 nan 0.000 0.443 71 H N -0.702 118.280 119.070 -0.146 0.000 2.423 71 H HA 0.018 4.574 4.556 0.000 0.000 0.297 71 H C 1.965 177.261 175.328 -0.052 0.000 1.075 71 H CA 1.785 57.765 56.048 -0.115 0.000 1.342 71 H CB 0.149 29.802 29.762 -0.182 0.000 1.395 71 H HN 0.437 nan 8.280 nan 0.000 0.530 72 K N -0.484 119.979 120.400 0.104 0.000 2.214 72 K HA -0.009 4.311 4.320 0.000 0.000 0.201 72 K C 1.673 178.291 176.600 0.028 0.000 1.049 72 K CA 0.324 56.647 56.287 0.059 0.000 0.978 72 K CB 0.038 32.547 32.500 0.015 0.000 0.842 72 K HN 0.064 nan 8.250 nan 0.000 0.474 73 L N 1.505 122.726 121.223 -0.002 0.000 1.924 73 L HA -0.172 4.168 4.340 0.000 0.000 0.237 73 L C 1.647 178.486 176.870 -0.051 0.000 1.090 73 L CA 1.766 56.560 54.840 -0.076 0.000 0.829 73 L CB -1.138 40.812 42.059 -0.181 0.000 0.903 73 L HN 0.115 nan 8.230 nan 0.000 0.430 74 F N 0.323 120.256 119.950 -0.029 0.000 2.161 74 F HA -0.406 4.121 4.527 0.000 0.000 0.296 74 F C 2.073 177.860 175.800 -0.022 0.000 1.037 74 F CA 1.927 59.910 58.000 -0.028 0.000 1.309 74 F CB -1.105 37.872 39.000 -0.038 0.000 1.065 74 F HN 0.483 nan 8.300 nan 0.000 0.506 75 N N -0.661 118.114 118.700 0.125 0.000 2.061 75 N HA -0.191 4.549 4.740 0.000 0.000 0.193 75 N C 1.975 177.513 175.510 0.047 0.000 1.030 75 N CA 1.794 54.888 53.050 0.073 0.000 0.856 75 N CB -0.550 37.968 38.487 0.052 0.000 1.023 75 N HN 0.133 nan 8.380 nan 0.000 0.424 76 S N -0.225 115.487 115.700 0.021 0.000 2.388 76 S HA 0.183 4.653 4.470 0.000 0.000 0.223 76 S C 0.528 175.130 174.600 0.003 0.000 1.034 76 S CA -0.178 58.024 58.200 0.004 0.000 0.963 76 S CB -0.097 63.094 63.200 -0.014 0.000 0.827 76 S HN 0.167 nan 8.310 nan 0.000 0.481 77 L N 2.456 123.671 121.223 -0.013 0.000 2.653 77 L HA -0.049 4.291 4.340 0.000 0.000 0.288 77 L C 0.398 177.290 176.870 0.036 0.000 1.243 77 L CA 0.609 55.442 54.840 -0.012 0.000 0.906 77 L CB 0.123 42.152 42.059 -0.051 0.000 1.154 77 L HN 0.228 nan 8.230 nan 0.000 0.498 78 K N 0.000 120.414 120.400 0.023 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.304 56.287 0.029 0.000 0.838 78 K CB 0.000 32.509 32.500 0.015 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543