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 1zzj_1_A DATA FIRST_RESID 9 DATA SEQUENCE AMGPIITTQV TIPKDLAGSI IGKGGQRIKQ IRHESGASIK IDEPLEGSED DATA SEQUENCE RIITITGTQD QIQNAQYLLQ NSVKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.000 9 A C 0.000 177.585 177.584 0.002 0.000 0.000 9 A CA 0.000 52.038 52.037 0.002 0.000 0.000 9 A CB 0.000 19.001 19.000 0.002 0.000 0.000 10 M N 1.284 120.885 119.600 0.002 0.000 2.229 10 M HA 0.174 4.654 4.480 -0.000 0.000 0.264 10 M C 1.495 177.796 176.300 0.002 0.000 1.063 10 M CA 2.100 57.401 55.300 0.002 0.000 1.114 10 M CB -0.158 32.443 32.600 0.001 0.000 1.387 10 M HN 1.640 nan 8.290 nan 0.000 0.420 11 G N 0.945 109.746 108.800 0.001 0.000 2.782 11 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.228 11 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.228 11 G C -2.619 172.282 174.900 0.001 0.000 1.372 11 G CA -0.954 44.147 45.100 0.001 0.000 0.862 11 G HN 0.266 nan 8.290 nan 0.000 0.547 12 P HA 0.505 nan 4.420 nan 0.000 0.272 12 P C -0.069 177.230 177.300 -0.000 0.000 1.223 12 P CA -0.296 62.804 63.100 -0.000 0.000 0.784 12 P CB 0.630 32.330 31.700 -0.001 0.000 0.923 13 I N 2.673 123.243 120.570 -0.000 0.000 2.352 13 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 13 I C 0.829 176.946 176.117 -0.001 0.000 1.036 13 I CA -0.249 61.051 61.300 -0.000 0.000 1.336 13 I CB 0.132 38.133 38.000 0.001 0.000 1.407 13 I HN 0.281 nan 8.210 nan 0.000 0.497 14 I N 1.817 122.386 120.570 -0.002 0.000 3.145 14 I HA 0.676 4.846 4.170 -0.000 0.000 0.313 14 I C -0.716 175.398 176.117 -0.004 0.000 1.122 14 I CA -0.578 60.719 61.300 -0.004 0.000 0.987 14 I CB 2.464 40.461 38.000 -0.005 0.000 1.236 14 I HN 0.212 nan 8.210 nan 0.000 0.453 15 T N 1.175 115.726 114.554 -0.005 0.000 2.812 15 T HA 0.491 4.841 4.350 -0.000 0.000 0.282 15 T C -0.531 174.164 174.700 -0.009 0.000 0.990 15 T CA -0.413 61.684 62.100 -0.006 0.000 0.960 15 T CB 1.525 70.390 68.868 -0.004 0.000 0.948 15 T HN 0.795 nan 8.240 nan 0.000 0.438 16 T N 3.059 117.607 114.554 -0.011 0.000 2.863 16 T HA 0.502 4.852 4.350 -0.000 0.000 0.285 16 T C -1.138 173.554 174.700 -0.013 0.000 1.009 16 T CA -0.671 61.421 62.100 -0.014 0.000 0.989 16 T CB 1.122 69.978 68.868 -0.020 0.000 1.004 16 T HN 0.528 nan 8.240 nan 0.000 0.455 17 Q N 2.088 121.880 119.800 -0.013 0.000 2.309 17 Q HA 0.717 5.057 4.340 -0.000 0.000 0.264 17 Q C -0.623 175.369 176.000 -0.014 0.000 1.008 17 Q CA -1.014 54.782 55.803 -0.012 0.000 0.853 17 Q CB 2.304 31.037 28.738 -0.009 0.000 1.314 17 Q HN 0.661 nan 8.270 nan 0.000 0.448 18 V N -2.027 117.878 119.914 -0.014 0.000 3.160 18 V HA 0.794 4.914 4.120 -0.000 0.000 0.310 18 V C -0.294 175.793 176.094 -0.011 0.000 1.181 18 V CA -0.956 61.335 62.300 -0.015 0.000 1.047 18 V CB 1.673 33.483 31.823 -0.020 0.000 1.068 18 V HN 0.901 nan 8.190 nan 0.000 0.441 19 T N -0.071 114.477 114.554 -0.010 0.000 2.940 19 T HA 0.861 5.211 4.350 -0.000 0.000 0.288 19 T C -0.364 174.332 174.700 -0.007 0.000 1.033 19 T CA -0.546 61.550 62.100 -0.007 0.000 1.033 19 T CB 1.605 70.469 68.868 -0.006 0.000 1.079 19 T HN 1.445 nan 8.240 nan 0.000 0.496 20 I N -1.784 118.783 120.570 -0.004 0.000 2.785 20 I HA 0.672 4.842 4.170 -0.000 0.000 0.302 20 I C -3.141 172.975 176.117 -0.002 0.000 1.069 20 I CA -3.485 57.813 61.300 -0.003 0.000 1.045 20 I CB 1.954 39.953 38.000 -0.001 0.000 1.236 20 I HN 0.316 nan 8.210 nan 0.000 0.429 21 P HA 0.012 nan 4.420 nan 0.000 0.265 21 P C 0.307 177.607 177.300 0.000 0.000 1.193 21 P CA -0.222 62.877 63.100 -0.000 0.000 0.765 21 P CB 0.685 32.385 31.700 0.000 0.000 0.823 22 K N 3.108 123.509 120.400 0.000 0.000 2.152 22 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 22 K C 0.426 177.027 176.600 0.002 0.000 1.048 22 K CA 1.815 58.102 56.287 0.001 0.000 0.933 22 K CB -0.335 32.165 32.500 0.001 0.000 0.721 22 K HN 0.262 nan 8.250 nan 0.000 0.447 23 D N 0.910 121.311 120.400 0.002 0.000 2.350 23 D HA -0.059 4.580 4.640 -0.000 0.000 0.216 23 D C 1.521 177.822 176.300 0.003 0.000 0.968 23 D CA 0.669 54.670 54.000 0.002 0.000 0.894 23 D CB 0.126 40.927 40.800 0.002 0.000 0.909 23 D HN 0.295 nan 8.370 nan 0.000 0.520 24 L N -0.151 121.074 121.223 0.003 0.000 2.607 24 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 24 L C 2.069 178.942 176.870 0.004 0.000 1.123 24 L CA -0.011 54.832 54.840 0.004 0.000 0.890 24 L CB 0.052 42.113 42.059 0.004 0.000 1.103 24 L HN -0.048 nan 8.230 nan 0.000 0.468 25 A N 0.443 123.265 122.820 0.004 0.000 1.968 25 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 25 A C 2.343 179.930 177.584 0.005 0.000 1.169 25 A CA 1.384 53.423 52.037 0.004 0.000 0.638 25 A CB -0.742 18.260 19.000 0.003 0.000 0.812 25 A HN 0.401 nan 8.150 nan 0.000 0.446 26 G N -0.399 108.403 108.800 0.005 0.000 2.440 26 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 26 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 26 G C 1.784 176.688 174.900 0.007 0.000 1.154 26 G CA 1.321 46.424 45.100 0.005 0.000 0.767 26 G HN 0.478 nan 8.290 nan 0.000 0.552 27 S N 0.224 115.929 115.700 0.007 0.000 2.399 27 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 27 S C 2.218 176.825 174.600 0.011 0.000 1.022 27 S CA 0.810 59.015 58.200 0.009 0.000 0.983 27 S CB -0.136 63.069 63.200 0.009 0.000 0.803 27 S HN 0.399 nan 8.310 nan 0.000 0.480 28 I N 0.607 121.183 120.570 0.010 0.000 2.400 28 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 28 I C 1.876 178.000 176.117 0.013 0.000 1.109 28 I CA 0.884 62.191 61.300 0.012 0.000 1.425 28 I CB -0.172 37.835 38.000 0.010 0.000 1.094 28 I HN 0.236 nan 8.210 nan 0.000 0.425 29 I N 0.323 120.899 120.570 0.010 0.000 2.193 29 I HA 0.028 4.198 4.170 -0.000 0.000 0.240 29 I C 1.181 177.304 176.117 0.010 0.000 1.084 29 I CA 0.782 62.088 61.300 0.010 0.000 1.365 29 I CB -0.772 37.232 38.000 0.007 0.000 1.064 29 I HN 0.361 nan 8.210 nan 0.000 0.410 30 G N 1.166 109.972 108.800 0.009 0.000 2.733 30 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 30 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 30 G C -0.233 174.671 174.900 0.006 0.000 1.373 30 G CA -0.275 44.831 45.100 0.008 0.000 0.838 30 G HN 0.260 nan 8.290 nan 0.000 0.588 31 K N 0.650 121.054 120.400 0.005 0.000 2.491 31 K HA 0.490 4.810 4.320 -0.000 0.000 0.279 31 K C 1.847 178.449 176.600 0.003 0.000 1.026 31 K CA 1.469 57.758 56.287 0.004 0.000 1.070 31 K CB 0.092 32.594 32.500 0.003 0.000 0.887 31 K HN 2.704 nan 8.250 nan 0.000 0.481 32 G N 3.068 111.869 108.800 0.002 0.000 2.233 32 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.270 32 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.270 32 G C 1.169 176.070 174.900 0.002 0.000 1.011 32 G CA 0.891 45.992 45.100 0.001 0.000 0.762 32 G HN 2.301 nan 8.290 nan 0.000 0.511 33 G N -1.460 107.342 108.800 0.004 0.000 2.168 33 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 33 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 33 G C 1.207 176.112 174.900 0.007 0.000 0.997 33 G CA 1.317 46.420 45.100 0.006 0.000 0.708 33 G HN 0.886 nan 8.290 nan 0.000 0.520 34 Q N -0.611 119.193 119.800 0.006 0.000 2.167 34 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 34 Q C 2.469 178.478 176.000 0.015 0.000 0.970 34 Q CA 1.603 57.410 55.803 0.008 0.000 0.855 34 Q CB -0.149 28.591 28.738 0.005 0.000 0.911 34 Q HN 0.639 nan 8.270 nan 0.000 0.438 35 R N 1.290 121.799 120.500 0.016 0.000 2.066 35 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 35 R C 2.131 178.446 176.300 0.026 0.000 1.131 35 R CA 1.004 57.116 56.100 0.021 0.000 0.955 35 R CB -0.754 29.557 30.300 0.018 0.000 0.851 35 R HN 0.233 nan 8.270 nan 0.000 0.432 36 I N 1.303 121.886 120.570 0.022 0.000 2.208 36 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 36 I C 2.269 178.406 176.117 0.032 0.000 1.097 36 I CA 2.597 63.911 61.300 0.024 0.000 1.363 36 I CB -0.656 37.355 38.000 0.017 0.000 1.051 36 I HN 0.329 nan 8.210 nan 0.000 0.413 37 K N -0.219 120.198 120.400 0.028 0.000 2.074 37 K HA -0.299 4.021 4.320 -0.000 0.000 0.209 37 K C 2.117 178.756 176.600 0.065 0.000 1.048 37 K CA 2.168 58.475 56.287 0.034 0.000 0.926 37 K CB -1.377 31.131 32.500 0.014 0.000 0.713 37 K HN 0.617 nan 8.250 nan 0.000 0.444 38 Q N 0.148 119.987 119.800 0.064 0.000 2.084 38 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 38 Q C 2.017 178.077 176.000 0.099 0.000 0.978 38 Q CA 1.842 57.703 55.803 0.097 0.000 0.844 38 Q CB -0.225 28.552 28.738 0.066 0.000 0.898 38 Q HN 0.694 nan 8.270 nan 0.000 0.426 39 I N -0.180 120.428 120.570 0.064 0.000 2.179 39 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 39 I C 2.303 178.450 176.117 0.049 0.000 1.088 39 I CA 1.438 62.767 61.300 0.049 0.000 1.357 39 I CB -0.343 37.679 38.000 0.037 0.000 1.051 39 I HN 0.185 nan 8.210 nan 0.000 0.409 40 R N -0.190 120.345 120.500 0.058 0.000 2.117 40 R HA -0.258 4.082 4.340 -0.000 0.000 0.243 40 R C 2.389 178.739 176.300 0.084 0.000 1.143 40 R CA 1.898 58.033 56.100 0.059 0.000 0.968 40 R CB -0.696 29.638 30.300 0.056 0.000 0.863 40 R HN 0.462 nan 8.270 nan 0.000 0.444 41 H N 0.527 119.603 119.070 0.010 0.000 2.395 41 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 41 H C 1.918 177.252 175.328 0.010 0.000 1.070 41 H CA 1.807 57.860 56.048 0.008 0.000 1.356 41 H CB 0.169 29.935 29.762 0.007 0.000 1.401 41 H HN 0.282 nan 8.280 nan 0.000 0.524 42 E N -0.254 119.848 120.200 -0.163 0.000 2.060 42 E HA -0.081 4.269 4.350 -0.000 0.000 0.189 42 E C 2.298 178.822 176.600 -0.126 0.000 0.974 42 E CA 1.170 57.437 56.400 -0.223 0.000 0.808 42 E CB -0.047 29.614 29.700 -0.065 0.000 0.768 42 E HN 0.499 nan 8.360 nan 0.000 0.453 43 S N -0.868 114.803 115.700 -0.049 0.000 2.428 43 S HA 0.076 4.546 4.470 -0.000 0.000 0.230 43 S C 1.861 176.445 174.600 -0.027 0.000 1.014 43 S CA 0.753 58.941 58.200 -0.021 0.000 0.957 43 S CB -0.150 63.055 63.200 0.008 0.000 0.784 43 S HN 0.588 nan 8.310 nan 0.000 0.499 44 G N 1.131 109.913 108.800 -0.031 0.000 2.184 44 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.264 44 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.264 44 G C 0.256 175.158 174.900 0.003 0.000 0.975 44 G CA 0.206 45.297 45.100 -0.014 0.000 0.642 44 G HN 1.312 nan 8.290 nan 0.000 0.536 45 A N 0.067 122.891 122.820 0.006 0.000 2.351 45 A HA 0.736 5.056 4.320 -0.000 0.000 0.257 45 A C 0.809 178.401 177.584 0.014 0.000 1.087 45 A CA 0.756 52.798 52.037 0.008 0.000 0.798 45 A CB 0.569 19.573 19.000 0.006 0.000 1.033 45 A HN 1.039 nan 8.150 nan 0.000 0.488 46 S N 0.514 116.220 115.700 0.011 0.000 2.545 46 S HA 0.517 4.987 4.470 -0.000 0.000 0.275 46 S C -0.296 174.310 174.600 0.010 0.000 1.299 46 S CA 0.015 58.223 58.200 0.012 0.000 1.048 46 S CB 0.095 63.301 63.200 0.010 0.000 0.938 46 S HN 0.459 nan 8.310 nan 0.000 0.496 47 I N 2.793 123.370 120.570 0.012 0.000 2.468 47 I HA 0.396 4.566 4.170 -0.000 0.000 0.285 47 I C -0.355 175.767 176.117 0.009 0.000 1.039 47 I CA -0.469 60.837 61.300 0.009 0.000 1.074 47 I CB 1.743 39.750 38.000 0.012 0.000 1.228 47 I HN 0.415 nan 8.210 nan 0.000 0.436 48 K N 7.618 128.021 120.400 0.005 0.000 2.323 48 K HA 0.666 4.986 4.320 -0.000 0.000 0.259 48 K C -1.317 175.285 176.600 0.003 0.000 0.947 48 K CA -0.518 55.772 56.287 0.005 0.000 0.819 48 K CB 1.634 34.136 32.500 0.003 0.000 1.109 48 K HN 0.580 nan 8.250 nan 0.000 0.429 49 I N 3.484 124.056 120.570 0.004 0.000 2.339 49 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 49 I C -0.187 175.931 176.117 0.002 0.000 0.994 49 I CA -1.016 60.285 61.300 0.002 0.000 1.191 49 I CB 1.496 39.498 38.000 0.003 0.000 1.343 49 I HN 0.559 nan 8.210 nan 0.000 0.458 50 D N 4.583 124.983 120.400 0.001 0.000 2.360 50 D HA 0.230 4.870 4.640 -0.000 0.000 0.242 50 D C 0.636 176.936 176.300 0.001 0.000 1.184 50 D CA 0.184 54.185 54.000 0.001 0.000 0.930 50 D CB 0.748 41.548 40.800 -0.000 0.000 1.161 50 D HN 0.663 nan 8.370 nan 0.000 0.447 51 E N 1.020 121.221 120.200 0.001 0.000 2.404 51 E HA 0.117 4.467 4.350 -0.000 0.000 0.261 51 E C -1.637 174.964 176.600 0.000 0.000 1.074 51 E CA -1.039 55.361 56.400 0.001 0.000 0.917 51 E CB -0.762 28.939 29.700 0.001 0.000 0.965 51 E HN 0.303 nan 8.360 nan 0.000 0.433 52 P HA -0.281 nan 4.420 nan 0.000 0.231 52 P C 0.672 177.972 177.300 -0.000 0.000 1.139 52 P CA 1.499 64.599 63.100 0.000 0.000 0.891 52 P CB -0.240 31.460 31.700 0.000 0.000 0.723 53 L N -1.142 120.081 121.223 -0.000 0.000 2.209 53 L HA -0.094 4.246 4.340 -0.000 0.000 0.191 53 L C 1.352 178.222 176.870 -0.000 0.000 1.082 53 L CA 0.539 55.378 54.840 -0.000 0.000 0.870 53 L CB -0.302 41.756 42.059 -0.001 0.000 1.200 53 L HN -0.088 nan 8.230 nan 0.000 0.574 54 E N -0.720 119.480 120.200 -0.000 0.000 2.217 54 E HA 0.237 4.587 4.350 -0.000 0.000 0.279 54 E C 0.549 177.149 176.600 -0.000 0.000 1.068 54 E CA 0.736 57.136 56.400 -0.000 0.000 0.882 54 E CB 0.173 29.872 29.700 -0.000 0.000 1.039 54 E HN 0.636 nan 8.360 nan 0.000 0.418 55 G N 3.420 112.220 108.800 -0.000 0.000 2.420 55 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.221 55 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.221 55 G C 0.240 175.140 174.900 -0.000 0.000 1.117 55 G CA 0.231 45.331 45.100 -0.000 0.000 0.657 55 G HN 0.765 nan 8.290 nan 0.000 0.512 56 S N -0.210 115.490 115.700 -0.001 0.000 2.704 56 S HA 0.751 5.221 4.470 -0.000 0.000 0.305 56 S C 0.310 174.909 174.600 -0.001 0.000 1.107 56 S CA 0.325 58.525 58.200 -0.001 0.000 0.993 56 S CB 2.486 65.686 63.200 -0.001 0.000 1.110 56 S HN 0.114 nan 8.310 nan 0.000 0.534 57 E N 0.370 120.570 120.200 -0.001 0.000 2.465 57 E HA 0.217 4.567 4.350 -0.000 0.000 0.191 57 E C -0.691 175.908 176.600 -0.001 0.000 1.053 57 E CA 0.115 56.515 56.400 -0.000 0.000 0.869 57 E CB 0.018 29.718 29.700 -0.000 0.000 0.977 57 E HN 0.585 nan 8.360 nan 0.000 0.483 58 D N 0.111 120.511 120.400 -0.001 0.000 2.181 58 D HA 0.323 4.963 4.640 -0.000 0.000 0.248 58 D C -0.385 175.915 176.300 -0.001 0.000 1.020 58 D CA -0.429 53.570 54.000 -0.002 0.000 0.891 58 D CB 1.537 42.335 40.800 -0.002 0.000 1.187 58 D HN -0.106 nan 8.370 nan 0.000 0.443 59 R N 1.359 121.858 120.500 -0.002 0.000 2.575 59 R HA 0.455 4.795 4.340 -0.000 0.000 0.293 59 R C -0.754 175.544 176.300 -0.002 0.000 0.983 59 R CA -0.604 55.495 56.100 -0.001 0.000 0.887 59 R CB 1.310 31.610 30.300 -0.000 0.000 1.184 59 R HN 0.366 nan 8.270 nan 0.000 0.445 60 I N 5.439 126.008 120.570 -0.002 0.000 2.395 60 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 60 I C -0.015 176.100 176.117 -0.003 0.000 1.023 60 I CA -0.173 61.125 61.300 -0.003 0.000 1.350 60 I CB 1.093 39.091 38.000 -0.003 0.000 1.409 60 I HN 0.443 nan 8.210 nan 0.000 0.507 61 I N 5.606 126.173 120.570 -0.004 0.000 2.354 61 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 61 I C -0.173 175.941 176.117 -0.005 0.000 0.989 61 I CA -0.270 61.028 61.300 -0.004 0.000 1.188 61 I CB 1.605 39.603 38.000 -0.004 0.000 1.342 61 I HN 0.493 nan 8.210 nan 0.000 0.457 62 T N 7.251 121.803 114.554 -0.003 0.000 2.758 62 T HA 0.595 4.944 4.350 -0.000 0.000 0.285 62 T C -0.147 174.551 174.700 -0.003 0.000 0.981 62 T CA -0.284 61.814 62.100 -0.004 0.000 0.965 62 T CB 0.714 69.581 68.868 -0.002 0.000 0.927 62 T HN 0.260 nan 8.240 nan 0.000 0.448 63 I N 3.045 123.612 120.570 -0.006 0.000 2.389 63 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 63 I C 0.042 176.157 176.117 -0.005 0.000 0.999 63 I CA -0.622 60.675 61.300 -0.005 0.000 1.129 63 I CB 1.793 39.787 38.000 -0.010 0.000 1.288 63 I HN 0.484 nan 8.210 nan 0.000 0.444 64 T N 4.299 118.852 114.554 -0.001 0.000 2.841 64 T HA 0.799 5.149 4.350 -0.000 0.000 0.285 64 T C 0.051 174.752 174.700 0.001 0.000 0.991 64 T CA -0.711 61.388 62.100 -0.001 0.000 0.966 64 T CB 1.878 70.746 68.868 0.001 0.000 0.962 64 T HN 0.986 nan 8.240 nan 0.000 0.438 65 G N 1.675 110.475 108.800 -0.001 0.000 2.325 65 G HA2 0.521 4.481 3.960 -0.000 0.000 0.295 65 G HA3 0.521 4.481 3.960 -0.000 0.000 0.295 65 G C -0.306 174.593 174.900 -0.000 0.000 1.274 65 G CA -0.273 44.827 45.100 0.001 0.000 0.857 65 G HN 0.843 nan 8.290 nan 0.000 0.499 66 T N -1.702 112.852 114.554 0.000 0.000 2.748 66 T HA 0.267 4.617 4.350 -0.000 0.000 0.304 66 T C 1.355 176.055 174.700 -0.001 0.000 1.041 66 T CA 0.821 62.921 62.100 0.000 0.000 1.033 66 T CB 1.428 70.297 68.868 0.001 0.000 0.995 66 T HN 0.622 nan 8.240 nan 0.000 0.536 67 Q N 0.077 119.877 119.800 -0.001 0.000 2.112 67 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 67 Q C 1.711 177.712 176.000 0.002 0.000 0.987 67 Q CA 2.230 58.032 55.803 -0.002 0.000 0.858 67 Q CB -0.230 28.506 28.738 -0.002 0.000 0.905 67 Q HN 0.796 nan 8.270 nan 0.000 0.420 68 D N -0.408 119.997 120.400 0.008 0.000 2.117 68 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 68 D C 1.830 178.142 176.300 0.020 0.000 0.987 68 D CA 1.080 55.091 54.000 0.018 0.000 0.829 68 D CB -0.000 40.810 40.800 0.017 0.000 0.961 68 D HN 0.293 nan 8.370 nan 0.000 0.460 69 Q N -0.190 119.615 119.800 0.010 0.000 2.084 69 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 69 Q C 2.329 178.333 176.000 0.007 0.000 0.978 69 Q CA 0.798 56.606 55.803 0.008 0.000 0.844 69 Q CB -0.004 28.736 28.738 0.002 0.000 0.898 69 Q HN 0.371 nan 8.270 nan 0.000 0.426 70 I N 0.475 121.045 120.570 -0.001 0.000 2.202 70 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 70 I C 2.689 178.790 176.117 -0.027 0.000 1.091 70 I CA 1.138 62.431 61.300 -0.012 0.000 1.368 70 I CB -0.258 37.731 38.000 -0.017 0.000 1.058 70 I HN 0.309 nan 8.210 nan 0.000 0.410 71 Q N 1.177 120.961 119.800 -0.026 0.000 2.030 71 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 71 Q C 1.976 177.986 176.000 0.017 0.000 0.986 71 Q CA 2.364 58.135 55.803 -0.054 0.000 0.843 71 Q CB -0.191 28.537 28.738 -0.017 0.000 0.904 71 Q HN 0.484 nan 8.270 nan 0.000 0.420 72 N N -0.763 117.996 118.700 0.098 0.000 2.021 72 N HA -0.271 4.468 4.740 -0.000 0.000 0.198 72 N C 1.729 177.302 175.510 0.106 0.000 1.041 72 N CA 1.692 54.827 53.050 0.143 0.000 0.862 72 N CB -0.237 38.291 38.487 0.069 0.000 1.048 72 N HN 0.361 nan 8.380 nan 0.000 0.427 73 A N 0.242 123.087 122.820 0.042 0.000 1.940 73 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 73 A C 2.080 179.671 177.584 0.012 0.000 1.176 73 A CA 1.562 53.614 52.037 0.025 0.000 0.631 73 A CB -0.664 18.341 19.000 0.008 0.000 0.814 73 A HN 0.527 nan 8.150 nan 0.000 0.446 74 Q N -1.959 117.818 119.800 -0.039 0.000 2.172 74 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 74 Q C 1.857 177.798 176.000 -0.098 0.000 0.964 74 Q CA 1.545 57.288 55.803 -0.099 0.000 0.855 74 Q CB -0.261 28.368 28.738 -0.182 0.000 0.918 74 Q HN 0.871 nan 8.270 nan 0.000 0.444 75 Y N 0.480 120.778 120.300 -0.003 0.000 2.163 75 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 75 Y C 2.091 177.989 175.900 -0.002 0.000 1.136 75 Y CA 0.821 58.919 58.100 -0.003 0.000 1.147 75 Y CB 0.011 38.469 38.460 -0.005 0.000 0.987 75 Y HN 0.062 nan 8.280 nan 0.000 0.509 76 L N -0.608 120.716 121.223 0.169 0.000 2.093 76 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 76 L C 2.214 179.124 176.870 0.066 0.000 1.085 76 L CA 0.983 55.882 54.840 0.098 0.000 0.755 76 L CB -0.708 41.392 42.059 0.068 0.000 0.904 76 L HN 0.297 nan 8.230 nan 0.000 0.435 77 L N -0.690 120.561 121.223 0.048 0.000 2.042 77 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 77 L C 2.883 179.772 176.870 0.031 0.000 1.076 77 L CA 1.294 56.151 54.840 0.028 0.000 0.749 77 L CB -0.504 41.560 42.059 0.008 0.000 0.893 77 L HN 0.365 nan 8.230 nan 0.000 0.432 78 Q N -0.197 119.629 119.800 0.043 0.000 2.083 78 Q HA -0.141 4.199 4.340 -0.000 0.000 0.198 78 Q C 1.955 177.987 176.000 0.053 0.000 0.969 78 Q CA 1.345 57.175 55.803 0.045 0.000 0.838 78 Q CB -0.282 28.490 28.738 0.057 0.000 0.900 78 Q HN 0.654 nan 8.270 nan 0.000 0.436 79 N N -0.009 118.733 118.700 0.070 0.000 2.205 79 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 79 N C 1.816 177.348 175.510 0.035 0.000 1.015 79 N CA 1.029 54.110 53.050 0.052 0.000 0.862 79 N CB 0.050 38.569 38.487 0.053 0.000 0.986 79 N HN 0.059 nan 8.380 nan 0.000 0.429 80 S N 0.319 116.039 115.700 0.034 0.000 2.368 80 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 80 S C 2.199 176.811 174.600 0.020 0.000 1.030 80 S CA 0.785 59.000 58.200 0.025 0.000 0.999 80 S CB -0.134 63.080 63.200 0.023 0.000 0.844 80 S HN 0.116 nan 8.310 nan 0.000 0.459 81 V N 1.969 121.895 119.914 0.020 0.000 2.273 81 V HA -0.072 4.048 4.120 -0.000 0.000 0.242 81 V C 2.887 178.991 176.094 0.016 0.000 1.035 81 V CA 1.954 64.264 62.300 0.016 0.000 1.013 81 V CB -1.202 30.629 31.823 0.014 0.000 0.652 81 V HN 0.586 nan 8.190 nan 0.000 0.452 82 K N -0.059 120.353 120.400 0.021 0.000 2.020 82 K HA -0.103 4.217 4.320 -0.000 0.000 0.212 82 K C 1.386 177.996 176.600 0.016 0.000 1.050 82 K CA 2.379 58.677 56.287 0.019 0.000 0.929 82 K CB -0.909 31.606 32.500 0.025 0.000 0.714 82 K HN 0.758 nan 8.250 nan 0.000 0.443 83 Q N 0.000 119.810 119.800 0.016 0.000 2.315 83 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 83 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 83 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 83 Q HN 0.000 nan 8.270 nan 0.000 0.481