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 1plf_1_C DATA FIRST_RESID 23 DATA SEQUENCE LQcVcLKTTS GINPRHISSL EVIGAGLHcP SPQLIATLKT GRKIcLDQQN DATA SEQUENCE PLYKKIIKRL LKS 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.901 176.870 0.052 0.000 1.165 23 L CA 0.000 54.871 54.840 0.053 0.000 0.813 23 L CB 0.000 42.086 42.059 0.045 0.000 0.961 24 Q N 0.179 120.016 119.800 0.062 0.000 2.565 24 Q HA 0.584 4.923 4.340 -0.000 0.000 0.294 24 Q C -1.428 174.612 176.000 0.067 0.000 1.005 24 Q CA -0.822 55.009 55.803 0.047 0.000 0.771 24 Q CB 2.190 30.942 28.738 0.024 0.000 1.486 24 Q HN 0.579 nan 8.270 nan 0.000 0.422 25 c N 0.902 119.527 118.600 0.042 0.000 2.676 25 c HA 0.173 4.743 4.570 -0.000 0.000 0.416 25 c C 1.729 175.840 174.090 0.036 0.000 1.299 25 c CA -0.372 55.984 56.329 0.045 0.000 2.048 25 c CB 0.384 42.903 42.510 0.015 0.000 2.713 25 c HN 0.717 nan 8.230 nan 0.000 0.624 26 V N 1.549 121.486 119.914 0.038 0.000 2.795 26 V HA 0.050 4.170 4.120 -0.000 0.000 0.243 26 V C 1.118 177.221 176.094 0.015 0.000 1.069 26 V CA 1.092 63.406 62.300 0.023 0.000 1.089 26 V CB 0.159 31.994 31.823 0.021 0.000 0.756 26 V HN 1.021 nan 8.190 nan 0.000 0.471 27 c N 2.173 120.782 118.600 0.015 0.000 2.262 27 c HA 0.330 4.900 4.570 -0.000 0.000 0.413 27 c C 1.752 175.845 174.090 0.004 0.000 1.019 27 c CA -0.290 56.043 56.329 0.007 0.000 1.320 27 c CB -1.713 40.799 42.510 0.003 0.000 1.657 27 c HN 0.529 nan 8.230 nan 0.000 0.510 28 L N 0.757 121.983 121.223 0.005 0.000 2.249 28 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 28 L C 1.081 177.953 176.870 0.002 0.000 1.090 28 L CA 1.062 55.903 54.840 0.003 0.000 0.802 28 L CB -0.179 41.882 42.059 0.004 0.000 0.947 28 L HN 0.318 nan 8.230 nan 0.000 0.453 29 K N 0.797 121.199 120.400 0.004 0.000 2.394 29 K HA 0.275 4.595 4.320 -0.000 0.000 0.260 29 K C -0.292 176.312 176.600 0.006 0.000 0.967 29 K CA -0.252 56.038 56.287 0.005 0.000 0.855 29 K CB 1.375 33.878 32.500 0.006 0.000 1.101 29 K HN 0.001 nan 8.250 nan 0.000 0.433 30 T N -0.842 113.716 114.554 0.007 0.000 2.952 30 T HA 0.640 4.990 4.350 -0.000 0.000 0.286 30 T C -0.204 174.504 174.700 0.014 0.000 1.024 30 T CA -0.681 61.425 62.100 0.009 0.000 1.029 30 T CB 1.785 70.657 68.868 0.007 0.000 1.094 30 T HN 0.382 nan 8.240 nan 0.000 0.515 31 T N -0.786 113.779 114.554 0.018 0.000 2.883 31 T HA 0.585 4.935 4.350 -0.000 0.000 0.301 31 T C 0.009 174.725 174.700 0.027 0.000 1.158 31 T CA -0.582 61.531 62.100 0.021 0.000 1.007 31 T CB 1.579 70.460 68.868 0.021 0.000 1.186 31 T HN 0.651 nan 8.240 nan 0.000 0.499 32 S N 0.968 116.682 115.700 0.025 0.000 2.744 32 S HA 0.271 4.741 4.470 -0.000 0.000 0.265 32 S C 1.072 175.683 174.600 0.018 0.000 1.065 32 S CA 0.004 58.220 58.200 0.026 0.000 1.191 32 S CB 0.774 63.990 63.200 0.027 0.000 1.150 32 S HN 0.937 nan 8.310 nan 0.000 0.646 33 G N 3.222 112.032 108.800 0.018 0.000 3.102 33 G HA2 0.505 4.465 3.960 -0.000 0.000 0.264 33 G HA3 0.505 4.465 3.960 -0.000 0.000 0.264 33 G C -0.056 174.857 174.900 0.021 0.000 0.788 33 G CA -0.173 44.937 45.100 0.016 0.000 2.029 33 G HN 0.555 nan 8.290 nan 0.000 0.608 34 I N -2.389 118.188 120.570 0.012 0.000 3.102 34 I HA 0.577 4.747 4.170 -0.000 0.000 0.310 34 I C -1.721 174.372 176.117 -0.040 0.000 1.246 34 I CA -1.565 59.742 61.300 0.012 0.000 0.979 34 I CB 2.588 40.607 38.000 0.031 0.000 1.267 34 I HN -0.047 nan 8.210 nan 0.000 0.451 35 N N 3.980 122.619 118.700 -0.102 0.000 2.469 35 N HA 0.460 5.200 4.740 -0.000 0.000 0.253 35 N C -2.125 173.234 175.510 -0.252 0.000 0.970 35 N CA -2.443 50.443 53.050 -0.274 0.000 0.940 35 N CB 1.624 39.761 38.487 -0.583 0.000 1.128 35 N HN 0.381 nan 8.380 nan 0.000 0.503 36 P HA -0.213 nan 4.420 nan 0.000 0.218 36 P C 1.141 178.396 177.300 -0.075 0.000 1.152 36 P CA 1.359 64.411 63.100 -0.081 0.000 0.857 36 P CB 0.249 31.909 31.700 -0.068 0.000 0.787 37 R N -0.829 119.583 120.500 -0.146 0.000 2.189 37 R HA -0.133 4.207 4.340 -0.000 0.000 0.223 37 R C 1.613 177.934 176.300 0.035 0.000 1.092 37 R CA 1.370 57.423 56.100 -0.078 0.000 0.989 37 R CB -0.624 29.612 30.300 -0.108 0.000 0.876 37 R HN 0.364 nan 8.270 nan 0.000 0.457 38 H N -0.525 118.549 119.070 0.007 0.000 2.548 38 H HA 0.146 4.702 4.556 -0.000 0.000 0.265 38 H C 0.084 175.417 175.328 0.009 0.000 0.969 38 H CA -0.784 55.269 56.048 0.007 0.000 1.155 38 H CB 0.420 30.186 29.762 0.007 0.000 1.394 38 H HN 0.066 nan 8.280 nan 0.000 0.570 39 I N 1.571 122.206 120.570 0.108 0.000 2.474 39 I HA -0.063 4.107 4.170 -0.000 0.000 0.287 39 I C 1.474 177.624 176.117 0.056 0.000 1.048 39 I CA 0.438 61.781 61.300 0.070 0.000 1.383 39 I CB 1.535 39.563 38.000 0.047 0.000 1.412 39 I HN 0.217 nan 8.210 nan 0.000 0.531 40 S N 3.307 119.034 115.700 0.045 0.000 2.506 40 S HA 0.146 4.616 4.470 -0.000 0.000 0.219 40 S C 0.485 175.102 174.600 0.027 0.000 1.031 40 S CA 0.278 58.498 58.200 0.033 0.000 0.911 40 S CB 0.299 63.517 63.200 0.029 0.000 0.812 40 S HN 0.786 nan 8.310 nan 0.000 0.497 41 S N 0.049 115.766 115.700 0.029 0.000 2.567 41 S HA 0.712 5.182 4.470 -0.000 0.000 0.270 41 S C -1.653 172.965 174.600 0.029 0.000 1.152 41 S CA -0.889 57.327 58.200 0.026 0.000 0.835 41 S CB 1.341 64.553 63.200 0.019 0.000 1.115 41 S HN 0.642 nan 8.310 nan 0.000 0.459 42 L N 0.862 122.103 121.223 0.030 0.000 2.431 42 L HA 0.805 5.144 4.340 -0.000 0.000 0.266 42 L C -0.972 175.912 176.870 0.024 0.000 0.978 42 L CA -0.175 54.684 54.840 0.033 0.000 0.822 42 L CB 1.995 44.085 42.059 0.051 0.000 1.310 42 L HN 1.014 nan 8.230 nan 0.000 0.409 43 E N 3.292 123.501 120.200 0.015 0.000 2.199 43 E HA 0.613 4.963 4.350 -0.000 0.000 0.265 43 E C -1.830 174.768 176.600 -0.003 0.000 0.882 43 E CA -0.772 55.632 56.400 0.006 0.000 0.759 43 E CB 1.922 31.624 29.700 0.003 0.000 1.148 43 E HN 0.509 nan 8.360 nan 0.000 0.412 44 V N 6.283 126.193 119.914 -0.006 0.000 2.370 44 V HA 0.395 4.515 4.120 -0.000 0.000 0.283 44 V C -0.051 176.037 176.094 -0.010 0.000 1.023 44 V CA -0.563 61.724 62.300 -0.021 0.000 0.857 44 V CB 1.077 32.886 31.823 -0.024 0.000 0.985 44 V HN 0.654 nan 8.190 nan 0.000 0.443 45 I N 4.154 124.723 120.570 -0.002 0.000 2.339 45 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 45 I C 1.101 177.250 176.117 0.053 0.000 0.994 45 I CA -0.166 61.148 61.300 0.022 0.000 1.191 45 I CB 1.595 39.610 38.000 0.025 0.000 1.343 45 I HN 0.717 nan 8.210 nan 0.000 0.458 46 G N 4.246 113.080 108.800 0.056 0.000 2.594 46 G HA2 0.483 4.443 3.960 -0.000 0.000 0.243 46 G HA3 0.483 4.443 3.960 -0.000 0.000 0.243 46 G C 0.076 175.046 174.900 0.116 0.000 1.229 46 G CA -0.353 44.782 45.100 0.057 0.000 0.843 46 G HN 0.764 nan 8.290 nan 0.000 0.578 47 A N -0.313 122.521 122.820 0.024 0.000 2.366 47 A HA 0.813 5.133 4.320 -0.000 0.000 0.249 47 A C 0.910 178.450 177.584 -0.074 0.000 1.084 47 A CA 0.686 52.670 52.037 -0.089 0.000 0.794 47 A CB 0.631 19.574 19.000 -0.095 0.000 1.034 47 A HN 2.003 nan 8.150 nan 0.000 0.491 48 G N -1.385 107.259 108.800 -0.259 0.000 2.529 48 G HA2 0.363 4.322 3.960 -0.000 0.000 0.238 48 G HA3 0.363 4.322 3.960 -0.000 0.000 0.238 48 G C 0.258 175.031 174.900 -0.212 0.000 1.207 48 G CA -0.135 44.899 45.100 -0.111 0.000 0.928 48 G HN 0.676 nan 8.290 nan 0.000 0.495 49 L N 1.208 122.415 121.223 -0.026 0.000 2.275 49 L HA 0.022 4.362 4.340 -0.000 0.000 0.215 49 L C 2.588 179.435 176.870 -0.038 0.000 1.119 49 L CA 1.662 56.491 54.840 -0.019 0.000 0.790 49 L CB -0.186 41.898 42.059 0.043 0.000 0.919 49 L HN 0.724 nan 8.230 nan 0.000 0.443 50 H N -3.170 115.896 119.070 -0.007 0.000 2.525 50 H HA 0.099 4.655 4.556 -0.000 0.000 0.275 50 H C 0.219 175.542 175.328 -0.009 0.000 0.984 50 H CA 0.213 56.256 56.048 -0.008 0.000 1.264 50 H CB -0.168 29.589 29.762 -0.008 0.000 1.432 50 H HN 0.280 nan 8.280 nan 0.000 0.549 51 c N 2.853 121.100 118.600 -0.589 0.000 2.989 51 c HA 0.211 4.781 4.570 -0.000 0.000 0.397 51 c C -1.831 172.062 174.090 -0.328 0.000 1.022 51 c CA -1.056 55.077 56.329 -0.326 0.000 1.232 51 c CB 1.874 44.270 42.510 -0.191 0.000 1.638 51 c HN 0.138 nan 8.230 nan 0.000 0.534 52 P HA 0.053 nan 4.420 nan 0.000 0.237 52 P C 0.106 177.344 177.300 -0.104 0.000 1.178 52 P CA 0.805 63.829 63.100 -0.127 0.000 0.766 52 P CB 0.236 31.886 31.700 -0.082 0.000 0.876 53 S N -0.759 114.882 115.700 -0.099 0.000 2.632 53 S HA 0.634 5.104 4.470 -0.000 0.000 0.289 53 S C -2.969 171.594 174.600 -0.061 0.000 1.115 53 S CA -2.057 56.101 58.200 -0.070 0.000 0.889 53 S CB 0.948 64.117 63.200 -0.052 0.000 1.116 53 S HN -0.168 nan 8.310 nan 0.000 0.486 54 P HA 0.250 nan 4.420 nan 0.000 0.269 54 P C -1.035 176.240 177.300 -0.042 0.000 1.215 54 P CA -0.144 62.930 63.100 -0.043 0.000 0.780 54 P CB 0.272 31.929 31.700 -0.071 0.000 0.898 55 Q N 1.032 120.818 119.800 -0.024 0.000 2.337 55 Q HA 0.537 4.877 4.340 -0.000 0.000 0.270 55 Q C -1.077 174.898 176.000 -0.041 0.000 1.043 55 Q CA -0.511 55.280 55.803 -0.021 0.000 0.794 55 Q CB 1.719 30.467 28.738 0.017 0.000 1.281 55 Q HN 0.328 nan 8.270 nan 0.000 0.446 56 L N 4.576 125.766 121.223 -0.055 0.000 2.345 56 L HA 0.574 4.914 4.340 -0.000 0.000 0.274 56 L C -0.829 176.030 176.870 -0.020 0.000 0.999 56 L CA -0.496 54.310 54.840 -0.058 0.000 0.849 56 L CB 0.877 42.867 42.059 -0.115 0.000 1.220 56 L HN 0.517 nan 8.230 nan 0.000 0.422 57 I N 2.829 123.396 120.570 -0.006 0.000 2.362 57 I HA 0.589 4.759 4.170 -0.000 0.000 0.289 57 I C 0.280 176.406 176.117 0.014 0.000 0.994 57 I CA -0.363 60.940 61.300 0.005 0.000 1.158 57 I CB 1.924 39.926 38.000 0.003 0.000 1.315 57 I HN 0.593 nan 8.210 nan 0.000 0.451 58 A N 4.333 127.166 122.820 0.022 0.000 2.324 58 A HA 0.798 5.118 4.320 -0.000 0.000 0.330 58 A C -0.215 177.385 177.584 0.028 0.000 1.165 58 A CA -0.427 51.628 52.037 0.030 0.000 0.813 58 A CB 1.005 20.029 19.000 0.040 0.000 1.197 58 A HN 0.627 nan 8.150 nan 0.000 0.484 59 T N 2.779 117.350 114.554 0.029 0.000 2.779 59 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 59 T C -0.134 174.586 174.700 0.034 0.000 0.987 59 T CA -0.146 61.969 62.100 0.026 0.000 0.966 59 T CB 0.519 69.399 68.868 0.019 0.000 0.933 59 T HN 0.412 nan 8.240 nan 0.000 0.442 60 L N 2.834 124.079 121.223 0.036 0.000 2.453 60 L HA 0.384 4.724 4.340 -0.000 0.000 0.261 60 L C 1.917 178.805 176.870 0.031 0.000 1.179 60 L CA 0.102 54.971 54.840 0.048 0.000 0.813 60 L CB 0.439 42.527 42.059 0.048 0.000 1.110 60 L HN 0.595 nan 8.230 nan 0.000 0.466 61 K N -0.344 120.076 120.400 0.033 0.000 2.280 61 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 61 K C 1.223 177.821 176.600 -0.004 0.000 1.047 61 K CA 1.549 57.846 56.287 0.016 0.000 0.942 61 K CB 0.079 32.592 32.500 0.020 0.000 0.739 61 K HN 0.900 nan 8.250 nan 0.000 0.457 62 T N -4.102 110.444 114.554 -0.013 0.000 3.107 62 T HA 0.256 4.606 4.350 -0.000 0.000 0.249 62 T C 1.169 175.863 174.700 -0.009 0.000 1.096 62 T CA 0.351 62.439 62.100 -0.020 0.000 1.012 62 T CB 0.771 69.616 68.868 -0.037 0.000 0.977 62 T HN 0.320 nan 8.240 nan 0.000 0.527 63 G N 1.600 110.400 108.800 -0.000 0.000 2.253 63 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.209 63 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.209 63 G C 0.194 175.097 174.900 0.005 0.000 0.997 63 G CA -0.718 44.383 45.100 0.002 0.000 0.640 63 G HN 0.548 nan 8.290 nan 0.000 0.496 64 R N 0.906 121.410 120.500 0.007 0.000 2.582 64 R HA 0.638 4.978 4.340 -0.000 0.000 0.271 64 R C 0.066 176.375 176.300 0.015 0.000 1.078 64 R CA 0.028 56.134 56.100 0.010 0.000 1.127 64 R CB 0.559 30.865 30.300 0.011 0.000 1.038 64 R HN 0.358 nan 8.270 nan 0.000 0.500 65 K N 1.963 122.371 120.400 0.014 0.000 2.316 65 K HA 0.579 4.898 4.320 -0.000 0.000 0.251 65 K C -0.217 176.393 176.600 0.017 0.000 0.934 65 K CA -0.664 55.632 56.287 0.016 0.000 0.802 65 K CB 1.883 34.390 32.500 0.011 0.000 1.171 65 K HN 0.601 nan 8.250 nan 0.000 0.426 66 I N -2.193 118.389 120.570 0.020 0.000 2.994 66 I HA 0.504 4.673 4.170 -0.000 0.000 0.306 66 I C -0.980 175.147 176.117 0.017 0.000 1.195 66 I CA -0.992 60.320 61.300 0.020 0.000 1.001 66 I CB 1.905 39.920 38.000 0.026 0.000 1.244 66 I HN 0.434 nan 8.210 nan 0.000 0.437 67 c N 4.205 122.814 118.600 0.014 0.000 2.330 67 c HA 0.659 5.229 4.570 -0.000 0.000 0.344 67 c C 0.371 174.468 174.090 0.013 0.000 1.273 67 c CA -0.427 55.907 56.329 0.009 0.000 1.879 67 c CB 0.244 42.758 42.510 0.005 0.000 2.376 67 c HN 0.537 nan 8.230 nan 0.000 0.534 68 L N 2.291 123.520 121.223 0.011 0.000 2.387 68 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 68 L C -0.084 176.789 176.870 0.004 0.000 1.059 68 L CA -0.231 54.623 54.840 0.024 0.000 0.801 68 L CB 1.059 43.148 42.059 0.051 0.000 1.223 68 L HN 0.620 nan 8.230 nan 0.000 0.456 69 D N -0.037 120.379 120.400 0.027 0.000 2.233 69 D HA 0.188 4.828 4.640 -0.000 0.000 0.240 69 D C 0.380 176.696 176.300 0.026 0.000 1.074 69 D CA -0.420 53.589 54.000 0.015 0.000 0.838 69 D CB 1.606 42.422 40.800 0.027 0.000 1.124 69 D HN 0.346 nan 8.370 nan 0.000 0.475 70 Q N 2.144 121.914 119.800 -0.050 0.000 2.291 70 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 70 Q C 1.513 177.576 176.000 0.104 0.000 0.970 70 Q CA 1.264 57.001 55.803 -0.110 0.000 0.876 70 Q CB -0.301 28.330 28.738 -0.179 0.000 0.935 70 Q HN 0.643 nan 8.270 nan 0.000 0.455 71 Q N 0.096 119.939 119.800 0.071 0.000 2.230 71 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 71 Q C 0.365 176.425 176.000 0.100 0.000 0.963 71 Q CA 0.295 56.145 55.803 0.077 0.000 0.866 71 Q CB 0.079 28.842 28.738 0.040 0.000 0.931 71 Q HN 0.338 nan 8.270 nan 0.000 0.452 72 N N 0.698 119.471 118.700 0.122 0.000 2.524 72 N HA 0.053 4.793 4.740 -0.000 0.000 0.283 72 N C -2.041 173.548 175.510 0.132 0.000 1.142 72 N CA -1.646 51.463 53.050 0.097 0.000 0.984 72 N CB 1.408 39.943 38.487 0.080 0.000 1.155 72 N HN -0.105 nan 8.380 nan 0.000 0.467 73 P HA 0.001 nan 4.420 nan 0.000 0.255 73 P C 1.532 178.713 177.300 -0.198 0.000 1.248 73 P CA -0.005 63.011 63.100 -0.139 0.000 0.807 73 P CB 0.455 32.091 31.700 -0.106 0.000 1.150 74 L N 1.450 122.640 121.223 -0.055 0.000 2.021 74 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 74 L C 2.671 179.504 176.870 -0.062 0.000 1.074 74 L CA 2.191 57.007 54.840 -0.039 0.000 0.760 74 L CB -1.892 40.180 42.059 0.023 0.000 0.889 74 L HN 0.015 nan 8.230 nan 0.000 0.433 75 Y N -0.529 119.769 120.300 -0.004 0.000 2.298 75 Y HA -0.193 4.357 4.550 0.000 0.000 0.287 75 Y C 1.984 177.882 175.900 -0.002 0.000 1.164 75 Y CA 1.662 59.761 58.100 -0.002 0.000 1.229 75 Y CB -0.953 37.508 38.460 0.001 0.000 0.977 75 Y HN 0.201 nan 8.280 nan 0.000 0.538 76 K N 0.738 120.656 120.400 -0.804 0.000 2.228 76 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 76 K C 1.776 178.245 176.600 -0.217 0.000 1.051 76 K CA 1.152 57.120 56.287 -0.533 0.000 0.960 76 K CB -0.071 32.113 32.500 -0.526 0.000 0.743 76 K HN 0.386 nan 8.250 nan 0.000 0.458 77 K N 1.041 121.335 120.400 -0.177 0.000 2.103 77 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 77 K C 2.088 178.656 176.600 -0.054 0.000 1.052 77 K CA 0.880 57.109 56.287 -0.096 0.000 0.945 77 K CB -0.089 32.364 32.500 -0.078 0.000 0.722 77 K HN 0.029 nan 8.250 nan 0.000 0.443 78 I N 1.063 121.612 120.570 -0.035 0.000 2.142 78 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 78 I C 2.209 178.333 176.117 0.012 0.000 1.078 78 I CA 1.397 62.699 61.300 0.004 0.000 1.343 78 I CB -0.246 37.777 38.000 0.039 0.000 1.046 78 I HN 0.100 nan 8.210 nan 0.000 0.405 79 I N 0.599 121.182 120.570 0.021 0.000 2.335 79 I HA -0.309 3.860 4.170 -0.000 0.000 0.251 79 I C 2.412 178.533 176.117 0.006 0.000 1.129 79 I CA 1.523 62.840 61.300 0.029 0.000 1.402 79 I CB -0.302 37.731 38.000 0.055 0.000 1.069 79 I HN 0.219 nan 8.210 nan 0.000 0.424 80 K N 0.317 120.708 120.400 -0.015 0.000 2.031 80 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 80 K C 2.209 178.803 176.600 -0.009 0.000 1.049 80 K CA 1.144 57.422 56.287 -0.016 0.000 0.939 80 K CB -0.271 32.212 32.500 -0.028 0.000 0.717 80 K HN 0.188 nan 8.250 nan 0.000 0.438 81 R N 1.610 122.103 120.500 -0.011 0.000 2.083 81 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 81 R C 2.139 178.441 176.300 0.003 0.000 1.137 81 R CA 1.309 57.405 56.100 -0.006 0.000 0.951 81 R CB -0.363 29.932 30.300 -0.010 0.000 0.851 81 R HN 0.108 nan 8.270 nan 0.000 0.434 82 L N 0.568 121.795 121.223 0.008 0.000 2.083 82 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 82 L C 2.256 179.133 176.870 0.011 0.000 1.083 82 L CA 1.039 55.887 54.840 0.013 0.000 0.752 82 L CB -0.348 41.723 42.059 0.020 0.000 0.899 82 L HN 0.288 nan 8.230 nan 0.000 0.433 83 L N -0.780 120.448 121.223 0.009 0.000 2.552 83 L HA -0.096 4.244 4.340 -0.000 0.000 0.227 83 L C 2.145 179.018 176.870 0.005 0.000 1.146 83 L CA 0.565 55.410 54.840 0.008 0.000 0.858 83 L CB -0.278 41.786 42.059 0.008 0.000 0.969 83 L HN 0.222 nan 8.230 nan 0.000 0.451 84 K N -0.232 120.170 120.400 0.003 0.000 2.079 84 K HA 0.072 4.392 4.320 -0.000 0.000 0.214 84 K C 1.225 177.827 176.600 0.003 0.000 1.024 84 K CA 0.297 56.585 56.287 0.002 0.000 0.948 84 K CB -0.228 32.271 32.500 -0.001 0.000 0.830 84 K HN 0.034 nan 8.250 nan 0.000 0.452 85 S N 0.000 115.703 115.700 0.004 0.000 2.498 85 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 85 S CA 0.000 58.203 58.200 0.006 0.000 1.107 85 S CB 0.000 63.205 63.200 0.008 0.000 0.593 85 S HN 0.000 nan 8.310 nan 0.000 0.517