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 2nzd_1_B DATA FIRST_RESID 21 DATA SEQUENCE VLRDNIQGIT KPAIRRLARR GGVKRISGLI YEETRGVLKV FLENVIRDAV DATA SEQUENCE TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF GG 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.093 176.094 -0.002 0.000 1.182 21 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 21 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 22 L N 0.402 121.625 121.223 -0.001 0.000 2.461 22 L HA 0.798 5.139 4.340 0.000 0.000 0.259 22 L C 0.236 177.106 176.870 -0.000 0.000 1.248 22 L CA -0.092 54.748 54.840 -0.000 0.000 0.823 22 L CB -0.289 41.770 42.059 0.001 0.000 1.111 22 L HN 0.839 nan 8.230 nan 0.000 0.516 23 R N -0.779 119.721 120.500 0.001 0.000 2.736 23 R HA 0.218 4.558 4.340 0.000 0.000 0.250 23 R C -1.479 174.823 176.300 0.003 0.000 1.098 23 R CA -0.557 55.544 56.100 0.001 0.000 0.978 23 R CB 0.969 31.268 30.300 -0.001 0.000 1.263 23 R HN 0.864 nan 8.270 nan 0.000 0.460 24 D N 1.721 122.124 120.400 0.004 0.000 2.423 24 D HA 0.016 4.656 4.640 0.000 0.000 0.238 24 D C 0.509 176.814 176.300 0.008 0.000 1.142 24 D CA 0.238 54.242 54.000 0.007 0.000 0.884 24 D CB 0.985 41.790 40.800 0.009 0.000 1.199 24 D HN 0.442 nan 8.370 nan 0.000 0.438 25 N N 2.187 120.893 118.700 0.010 0.000 2.084 25 N HA -0.165 4.575 4.740 0.000 0.000 0.190 25 N C 1.690 177.208 175.510 0.014 0.000 1.030 25 N CA 0.499 53.556 53.050 0.011 0.000 0.849 25 N CB -0.183 38.311 38.487 0.012 0.000 1.012 25 N HN 0.461 nan 8.380 nan 0.000 0.423 26 I N 2.005 122.585 120.570 0.017 0.000 2.423 26 I HA -0.198 3.972 4.170 0.000 0.000 0.254 26 I C 1.688 177.818 176.117 0.021 0.000 1.151 26 I CA 1.282 62.595 61.300 0.022 0.000 1.421 26 I CB -0.162 37.852 38.000 0.025 0.000 1.079 26 I HN 0.078 nan 8.210 nan 0.000 0.431 27 Q N -0.096 119.714 119.800 0.015 0.000 2.435 27 Q HA 0.093 4.433 4.340 0.000 0.000 0.207 27 Q C 2.116 178.119 176.000 0.004 0.000 0.956 27 Q CA 0.940 56.749 55.803 0.010 0.000 0.917 27 Q CB -0.396 28.345 28.738 0.006 0.000 0.997 27 Q HN 0.625 nan 8.270 nan 0.000 0.497 28 G N 0.909 109.713 108.800 0.007 0.000 2.471 28 G HA2 -0.082 3.878 3.960 0.000 0.000 0.219 28 G HA3 -0.082 3.878 3.960 0.000 0.000 0.219 28 G C 0.870 175.774 174.900 0.006 0.000 1.125 28 G CA -0.093 45.010 45.100 0.004 0.000 0.775 28 G HN 0.190 nan 8.290 nan 0.000 0.548 29 I N 3.491 124.069 120.570 0.014 0.000 2.372 29 I HA 0.114 4.284 4.170 0.000 0.000 0.298 29 I C 1.035 177.162 176.117 0.017 0.000 1.137 29 I CA -0.045 61.267 61.300 0.020 0.000 1.314 29 I CB -0.968 37.050 38.000 0.030 0.000 1.444 29 I HN 0.011 nan 8.210 nan 0.000 0.541 30 T N 2.110 116.665 114.554 0.002 0.000 2.847 30 T HA 0.234 4.584 4.350 0.000 0.000 0.279 30 T C 1.206 175.879 174.700 -0.045 0.000 0.984 30 T CA -0.715 61.367 62.100 -0.029 0.000 0.988 30 T CB 2.088 70.934 68.868 -0.037 0.000 1.040 30 T HN 0.630 nan 8.240 nan 0.000 0.528 31 K N 0.632 120.938 120.400 -0.156 0.000 2.009 31 K HA -0.059 4.261 4.320 0.000 0.000 0.210 31 K C -0.861 175.662 176.600 -0.129 0.000 1.049 31 K CA 1.357 57.445 56.287 -0.332 0.000 0.929 31 K CB -1.360 30.738 32.500 -0.670 0.000 0.714 31 K HN 0.414 nan 8.250 nan 0.000 0.440 32 P HA -0.063 nan 4.420 nan 0.000 0.220 32 P C 0.714 178.020 177.300 0.009 0.000 1.148 32 P CA 1.523 64.606 63.100 -0.029 0.000 0.803 32 P CB 0.012 31.692 31.700 -0.033 0.000 0.782 33 A N -0.395 122.430 122.820 0.009 0.000 1.872 33 A HA -0.118 4.202 4.320 0.000 0.000 0.214 33 A C 2.129 179.741 177.584 0.047 0.000 1.187 33 A CA 1.201 53.251 52.037 0.022 0.000 0.614 33 A CB -1.518 17.491 19.000 0.015 0.000 0.826 33 A HN 0.099 nan 8.150 nan 0.000 0.442 34 I N -0.739 119.882 120.570 0.085 0.000 2.361 34 I HA -0.244 3.926 4.170 0.000 0.000 0.251 34 I C 2.640 178.839 176.117 0.137 0.000 1.133 34 I CA 1.595 62.973 61.300 0.129 0.000 1.413 34 I CB -0.285 37.862 38.000 0.246 0.000 1.073 34 I HN 0.361 nan 8.210 nan 0.000 0.424 35 R N 1.212 121.811 120.500 0.166 0.000 2.081 35 R HA -0.141 4.199 4.340 0.000 0.000 0.235 35 R C 2.492 178.832 176.300 0.066 0.000 1.131 35 R CA 1.362 57.547 56.100 0.141 0.000 0.960 35 R CB -0.101 30.278 30.300 0.132 0.000 0.856 35 R HN 0.243 nan 8.270 nan 0.000 0.436 36 R N 0.246 120.773 120.500 0.045 0.000 2.091 36 R HA -0.141 4.199 4.340 0.000 0.000 0.238 36 R C 2.427 178.736 176.300 0.016 0.000 1.136 36 R CA 1.693 57.808 56.100 0.025 0.000 0.959 36 R CB -0.448 29.863 30.300 0.018 0.000 0.856 36 R HN 0.273 nan 8.270 nan 0.000 0.437 37 L N 0.054 121.286 121.223 0.016 0.000 1.994 37 L HA -0.197 4.143 4.340 0.000 0.000 0.208 37 L C 2.713 179.579 176.870 -0.007 0.000 1.071 37 L CA 1.421 56.260 54.840 -0.001 0.000 0.745 37 L CB -0.607 41.447 42.059 -0.007 0.000 0.892 37 L HN 0.254 nan 8.230 nan 0.000 0.431 38 A N -0.358 122.461 122.820 -0.001 0.000 1.940 38 A HA -0.213 4.107 4.320 0.000 0.000 0.219 38 A C 2.370 179.950 177.584 -0.007 0.000 1.176 38 A CA 1.459 53.489 52.037 -0.012 0.000 0.631 38 A CB -0.450 18.542 19.000 -0.014 0.000 0.814 38 A HN 0.284 nan 8.150 nan 0.000 0.446 39 R N -0.744 119.758 120.500 0.004 0.000 2.073 39 R HA -0.110 4.230 4.340 0.000 0.000 0.234 39 R C 2.359 178.658 176.300 -0.002 0.000 1.134 39 R CA 1.581 57.684 56.100 0.004 0.000 0.952 39 R CB -0.639 29.668 30.300 0.011 0.000 0.850 39 R HN 0.673 nan 8.270 nan 0.000 0.433 40 R N 0.387 120.885 120.500 -0.004 0.000 2.120 40 R HA -0.081 4.259 4.340 0.000 0.000 0.234 40 R C 1.855 178.147 176.300 -0.013 0.000 1.123 40 R CA 1.559 57.655 56.100 -0.007 0.000 0.975 40 R CB -0.439 29.857 30.300 -0.008 0.000 0.866 40 R HN 0.275 nan 8.270 nan 0.000 0.446 41 G N -0.894 107.896 108.800 -0.017 0.000 3.061 41 G HA2 0.107 4.067 3.960 0.000 0.000 0.208 41 G HA3 0.107 4.067 3.960 0.000 0.000 0.208 41 G C 0.666 175.556 174.900 -0.017 0.000 1.175 41 G CA 0.292 45.380 45.100 -0.021 0.000 0.812 41 G HN 0.548 nan 8.290 nan 0.000 0.523 42 G N -1.133 107.659 108.800 -0.012 0.000 2.198 42 G HA2 -0.203 3.758 3.960 0.000 0.000 0.257 42 G HA3 -0.203 3.758 3.960 0.000 0.000 0.257 42 G C 0.033 174.927 174.900 -0.011 0.000 1.042 42 G CA 0.084 45.178 45.100 -0.010 0.000 0.791 42 G HN 0.703 nan 8.290 nan 0.000 0.502 43 V N 0.028 119.936 119.914 -0.011 0.000 2.407 43 V HA 0.447 4.567 4.120 0.000 0.000 0.278 43 V C 1.415 177.505 176.094 -0.006 0.000 1.037 43 V CA 0.376 62.668 62.300 -0.013 0.000 0.900 43 V CB 1.648 33.458 31.823 -0.022 0.000 0.983 43 V HN 0.426 nan 8.190 nan 0.000 0.459 44 K N 3.851 124.248 120.400 -0.006 0.000 2.099 44 K HA 0.201 4.521 4.320 0.000 0.000 0.203 44 K C 1.000 177.602 176.600 0.003 0.000 1.047 44 K CA 0.488 56.774 56.287 -0.001 0.000 0.963 44 K CB 0.358 32.857 32.500 -0.002 0.000 0.759 44 K HN 0.581 nan 8.250 nan 0.000 0.451 45 R N 0.452 120.950 120.500 -0.003 0.000 2.686 45 R HA 0.476 4.816 4.340 0.000 0.000 0.286 45 R C -1.485 174.807 176.300 -0.013 0.000 0.969 45 R CA -0.544 55.557 56.100 0.000 0.000 0.898 45 R CB 1.375 31.674 30.300 -0.001 0.000 1.183 45 R HN 0.065 nan 8.270 nan 0.000 0.456 46 I N 2.489 123.055 120.570 -0.006 0.000 2.478 46 I HA 0.175 4.345 4.170 0.000 0.000 0.287 46 I C -0.072 176.019 176.117 -0.044 0.000 1.042 46 I CA -0.703 60.568 61.300 -0.049 0.000 1.067 46 I CB 2.088 40.058 38.000 -0.049 0.000 1.233 46 I HN 0.609 nan 8.210 nan 0.000 0.431 47 S N 3.875 119.525 115.700 -0.084 0.000 2.572 47 S HA 0.196 4.666 4.470 0.000 0.000 0.279 47 S C 1.415 175.974 174.600 -0.069 0.000 1.341 47 S CA 0.265 58.432 58.200 -0.054 0.000 1.043 47 S CB 1.453 64.618 63.200 -0.059 0.000 0.887 47 S HN 0.839 nan 8.310 nan 0.000 0.516 48 G N 2.625 111.453 108.800 0.046 0.000 2.448 48 G HA2 -0.056 3.904 3.960 0.000 0.000 0.219 48 G HA3 -0.056 3.904 3.960 0.000 0.000 0.219 48 G C 1.137 176.116 174.900 0.133 0.000 1.127 48 G CA 0.483 45.689 45.100 0.177 0.000 0.766 48 G HN 0.727 nan 8.290 nan 0.000 0.552 49 L N 0.671 121.903 121.223 0.014 0.000 2.552 49 L HA 0.134 4.474 4.340 0.000 0.000 0.227 49 L C 2.299 179.125 176.870 -0.073 0.000 1.146 49 L CA -0.262 54.578 54.840 0.001 0.000 0.858 49 L CB -0.067 41.988 42.059 -0.006 0.000 0.969 49 L HN 0.113 nan 8.230 nan 0.000 0.451 50 I N -0.788 119.638 120.570 -0.240 0.000 2.394 50 I HA -0.256 3.915 4.170 0.000 0.000 0.251 50 I C 2.339 178.277 176.117 -0.298 0.000 1.136 50 I CA 1.604 62.709 61.300 -0.325 0.000 1.425 50 I CB -0.723 36.995 38.000 -0.470 0.000 1.079 50 I HN 0.250 nan 8.210 nan 0.000 0.425 51 Y N 1.240 121.537 120.300 -0.004 0.000 2.145 51 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 51 Y C 2.631 178.530 175.900 -0.001 0.000 1.145 51 Y CA 0.942 59.040 58.100 -0.003 0.000 1.148 51 Y CB -0.758 37.700 38.460 -0.003 0.000 0.981 51 Y HN 0.115 nan 8.280 nan 0.000 0.507 52 E N 0.383 120.663 120.200 0.134 0.000 2.077 52 E HA -0.221 4.129 4.350 0.000 0.000 0.193 52 E C 2.094 178.715 176.600 0.035 0.000 0.989 52 E CA 1.279 57.723 56.400 0.073 0.000 0.800 52 E CB -0.233 29.502 29.700 0.059 0.000 0.746 52 E HN 0.493 nan 8.360 nan 0.000 0.452 53 E N 0.212 120.416 120.200 0.007 0.000 2.118 53 E HA -0.124 4.227 4.350 0.000 0.000 0.195 53 E C 1.918 178.514 176.600 -0.006 0.000 0.992 53 E CA 1.722 58.117 56.400 -0.009 0.000 0.804 53 E CB -0.088 29.593 29.700 -0.031 0.000 0.741 53 E HN 0.126 nan 8.360 nan 0.000 0.458 54 T N 0.116 114.663 114.554 -0.012 0.000 2.777 54 T HA -0.097 4.253 4.350 0.000 0.000 0.266 54 T C 1.768 176.480 174.700 0.019 0.000 1.040 54 T CA 1.304 63.401 62.100 -0.006 0.000 1.141 54 T CB -0.185 68.678 68.868 -0.007 0.000 0.868 54 T HN 0.176 nan 8.240 nan 0.000 0.444 55 R N 0.628 121.151 120.500 0.038 0.000 2.081 55 R HA -0.015 4.325 4.340 0.000 0.000 0.235 55 R C 2.921 179.244 176.300 0.038 0.000 1.131 55 R CA 1.262 57.388 56.100 0.043 0.000 0.960 55 R CB -0.761 29.569 30.300 0.050 0.000 0.856 55 R HN 0.440 nan 8.270 nan 0.000 0.436 56 G N 0.569 109.389 108.800 0.032 0.000 2.440 56 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 56 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 56 G C 1.460 176.383 174.900 0.039 0.000 1.154 56 G CA 0.768 45.887 45.100 0.031 0.000 0.767 56 G HN 0.141 nan 8.290 nan 0.000 0.552 57 V N 0.479 120.414 119.914 0.035 0.000 2.427 57 V HA -0.080 4.040 4.120 0.000 0.000 0.248 57 V C 2.649 178.792 176.094 0.083 0.000 1.051 57 V CA 1.473 63.801 62.300 0.046 0.000 1.048 57 V CB -0.278 31.556 31.823 0.019 0.000 0.666 57 V HN 0.345 nan 8.190 nan 0.000 0.456 58 L N 0.439 121.701 121.223 0.065 0.000 2.046 58 L HA -0.155 4.185 4.340 0.000 0.000 0.208 58 L C 2.380 179.331 176.870 0.134 0.000 1.077 58 L CA 2.094 56.992 54.840 0.098 0.000 0.747 58 L CB -0.832 41.260 42.059 0.055 0.000 0.896 58 L HN 0.225 nan 8.230 nan 0.000 0.432 59 K N -1.195 119.256 120.400 0.085 0.000 2.063 59 K HA -0.156 4.164 4.320 0.000 0.000 0.208 59 K C 1.896 178.538 176.600 0.070 0.000 1.048 59 K CA 1.860 58.188 56.287 0.068 0.000 0.928 59 K CB -0.093 32.434 32.500 0.044 0.000 0.713 59 K HN 0.301 nan 8.250 nan 0.000 0.442 60 V N 0.833 120.795 119.914 0.079 0.000 2.379 60 V HA -0.208 3.912 4.120 0.000 0.000 0.245 60 V C 1.947 178.090 176.094 0.082 0.000 1.044 60 V CA 1.656 63.994 62.300 0.064 0.000 1.036 60 V CB -0.568 31.291 31.823 0.059 0.000 0.664 60 V HN 0.306 nan 8.190 nan 0.000 0.453 61 F N 0.728 120.677 119.950 -0.002 0.000 2.043 61 F HA -0.265 4.262 4.527 0.000 0.000 0.297 61 F C 2.108 177.907 175.800 -0.002 0.000 1.121 61 F CA 2.026 60.025 58.000 -0.002 0.000 1.199 61 F CB -0.410 38.588 39.000 -0.003 0.000 0.968 61 F HN 0.016 nan 8.300 nan 0.000 0.478 62 L N -0.120 121.165 121.223 0.103 0.000 2.079 62 L HA -0.230 4.110 4.340 0.000 0.000 0.210 62 L C 2.402 179.226 176.870 -0.076 0.000 1.081 62 L CA 1.741 56.580 54.840 -0.003 0.000 0.752 62 L CB -0.822 41.290 42.059 0.088 0.000 0.896 62 L HN 0.237 nan 8.230 nan 0.000 0.433 63 E N 0.013 120.188 120.200 -0.043 0.000 2.058 63 E HA -0.214 4.136 4.350 0.000 0.000 0.194 63 E C 2.003 178.552 176.600 -0.086 0.000 0.997 63 E CA 1.297 57.669 56.400 -0.047 0.000 0.801 63 E CB -0.096 29.590 29.700 -0.024 0.000 0.746 63 E HN 0.466 nan 8.360 nan 0.000 0.450 64 N N 0.327 118.953 118.700 -0.123 0.000 2.120 64 N HA -0.135 4.605 4.740 0.000 0.000 0.188 64 N C 1.948 177.351 175.510 -0.178 0.000 1.024 64 N CA 1.002 53.966 53.050 -0.144 0.000 0.852 64 N CB -0.213 38.180 38.487 -0.157 0.000 1.003 64 N HN 0.030 nan 8.380 nan 0.000 0.424 65 V N 1.680 121.432 119.914 -0.270 0.000 2.283 65 V HA -0.107 4.013 4.120 0.000 0.000 0.243 65 V C 2.305 178.331 176.094 -0.113 0.000 1.039 65 V CA 1.066 63.224 62.300 -0.238 0.000 1.016 65 V CB -0.342 31.250 31.823 -0.385 0.000 0.650 65 V HN 0.156 nan 8.190 nan 0.000 0.449 66 I N -0.150 120.363 120.570 -0.094 0.000 2.286 66 I HA -0.231 3.939 4.170 0.000 0.000 0.248 66 I C 2.703 178.799 176.117 -0.036 0.000 1.115 66 I CA 1.529 62.803 61.300 -0.043 0.000 1.392 66 I CB -0.455 37.526 38.000 -0.030 0.000 1.065 66 I HN 0.219 nan 8.210 nan 0.000 0.418 67 R N 1.098 121.565 120.500 -0.054 0.000 2.096 67 R HA -0.235 4.105 4.340 0.000 0.000 0.240 67 R C 1.781 178.043 176.300 -0.065 0.000 1.139 67 R CA 2.337 58.405 56.100 -0.053 0.000 0.952 67 R CB -0.211 30.053 30.300 -0.060 0.000 0.854 67 R HN 0.275 nan 8.270 nan 0.000 0.436 68 D N -0.042 120.313 120.400 -0.075 0.000 2.117 68 D HA -0.063 4.577 4.640 0.000 0.000 0.198 68 D C 1.745 178.018 176.300 -0.045 0.000 0.982 68 D CA 1.453 55.385 54.000 -0.112 0.000 0.828 68 D CB -0.283 40.465 40.800 -0.087 0.000 0.967 68 D HN 0.393 nan 8.370 nan 0.000 0.464 69 A N 0.576 123.441 122.820 0.074 0.000 1.851 69 A HA -0.172 4.148 4.320 0.000 0.000 0.216 69 A C 2.510 180.179 177.584 0.141 0.000 1.195 69 A CA 1.650 53.798 52.037 0.185 0.000 0.622 69 A CB -1.002 18.058 19.000 0.101 0.000 0.831 69 A HN 0.121 nan 8.150 nan 0.000 0.444 70 V N 0.013 119.962 119.914 0.059 0.000 2.250 70 V HA -0.336 3.784 4.120 0.000 0.000 0.250 70 V C 2.743 178.857 176.094 0.034 0.000 1.060 70 V CA 2.723 65.048 62.300 0.041 0.000 1.030 70 V CB -1.570 30.261 31.823 0.013 0.000 0.643 70 V HN 0.651 nan 8.190 nan 0.000 0.445 71 T N -1.188 113.350 114.554 -0.027 0.000 2.653 71 T HA -0.287 4.063 4.350 0.000 0.000 0.268 71 T C 1.673 176.356 174.700 -0.029 0.000 1.035 71 T CA 2.372 64.427 62.100 -0.075 0.000 1.154 71 T CB -0.492 68.256 68.868 -0.200 0.000 0.862 71 T HN 0.557 nan 8.240 nan 0.000 0.441 72 Y N 1.465 121.790 120.300 0.041 0.000 2.128 72 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 72 Y C 3.078 179.037 175.900 0.097 0.000 1.154 72 Y CA 1.236 59.372 58.100 0.061 0.000 1.149 72 Y CB -0.812 37.696 38.460 0.079 0.000 0.976 72 Y HN 0.199 nan 8.280 nan 0.000 0.505 73 T N -0.212 114.479 114.554 0.229 0.000 2.607 73 T HA -0.249 4.101 4.350 0.000 0.000 0.267 73 T C 1.603 176.375 174.700 0.120 0.000 1.049 73 T CA 1.770 63.959 62.100 0.149 0.000 1.162 73 T CB -0.446 68.482 68.868 0.100 0.000 0.863 73 T HN 0.385 nan 8.240 nan 0.000 0.424 74 E N -0.128 120.128 120.200 0.094 0.000 2.114 74 E HA -0.258 4.092 4.350 0.000 0.000 0.199 74 E C 2.129 178.773 176.600 0.074 0.000 1.008 74 E CA 1.568 58.007 56.400 0.065 0.000 0.810 74 E CB -0.236 29.490 29.700 0.044 0.000 0.739 74 E HN 0.602 nan 8.360 nan 0.000 0.456 75 H N -0.211 118.882 119.070 0.038 0.000 2.387 75 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 75 H C 1.665 177.019 175.328 0.043 0.000 1.099 75 H CA 1.741 57.812 56.048 0.038 0.000 1.315 75 H CB 0.027 29.821 29.762 0.054 0.000 1.380 75 H HN 0.155 nan 8.280 nan 0.000 0.513 76 A N -0.013 122.883 122.820 0.127 0.000 2.208 76 A HA 0.081 4.401 4.320 0.000 0.000 0.209 76 A C 0.699 178.292 177.584 0.015 0.000 1.161 76 A CA 0.601 52.686 52.037 0.080 0.000 0.782 76 A CB -0.096 18.980 19.000 0.127 0.000 0.816 76 A HN 0.553 nan 8.150 nan 0.000 0.477 77 K N -0.953 119.447 120.400 0.001 0.000 3.161 77 K HA -0.155 4.165 4.320 0.000 0.000 0.270 77 K C -0.302 176.305 176.600 0.011 0.000 1.115 77 K CA 0.833 57.115 56.287 -0.008 0.000 0.789 77 K CB -1.411 31.071 32.500 -0.030 0.000 1.256 77 K HN 0.650 nan 8.250 nan 0.000 0.492 78 R N 0.128 120.645 120.500 0.029 0.000 2.856 78 R HA 0.391 4.731 4.340 0.000 0.000 0.258 78 R C 0.548 176.865 176.300 0.028 0.000 1.066 78 R CA -0.948 55.170 56.100 0.030 0.000 1.045 78 R CB 0.830 31.156 30.300 0.042 0.000 1.178 78 R HN 0.018 nan 8.270 nan 0.000 0.499 79 K N -0.032 120.383 120.400 0.024 0.000 2.374 79 K HA 0.154 4.474 4.320 0.000 0.000 0.202 79 K C -0.517 176.097 176.600 0.024 0.000 1.040 79 K CA 0.271 56.571 56.287 0.022 0.000 1.085 79 K CB 1.262 33.772 32.500 0.015 0.000 0.873 79 K HN 0.449 nan 8.250 nan 0.000 0.539 80 T N 1.206 115.777 114.554 0.028 0.000 2.770 80 T HA 0.248 4.598 4.350 0.000 0.000 0.283 80 T C -0.087 174.635 174.700 0.037 0.000 0.988 80 T CA -0.660 61.457 62.100 0.028 0.000 0.957 80 T CB 2.127 71.010 68.868 0.025 0.000 0.930 80 T HN -0.251 nan 8.240 nan 0.000 0.443 81 V N 4.917 124.852 119.914 0.035 0.000 2.485 81 V HA 0.223 4.343 4.120 0.000 0.000 0.287 81 V C 1.269 177.381 176.094 0.031 0.000 1.022 81 V CA -0.229 62.095 62.300 0.041 0.000 1.067 81 V CB -0.006 31.835 31.823 0.031 0.000 0.967 81 V HN 1.091 nan 8.190 nan 0.000 0.479 82 T N 2.556 117.132 114.554 0.038 0.000 2.928 82 T HA 0.582 4.932 4.350 0.000 0.000 0.284 82 T C 1.361 176.055 174.700 -0.009 0.000 1.008 82 T CA -0.111 62.001 62.100 0.021 0.000 1.057 82 T CB 1.790 70.676 68.868 0.030 0.000 1.018 82 T HN 0.750 nan 8.240 nan 0.000 0.493 83 A N 2.804 125.613 122.820 -0.018 0.000 1.954 83 A HA -0.173 4.147 4.320 0.000 0.000 0.222 83 A C 2.352 179.871 177.584 -0.109 0.000 1.199 83 A CA 2.057 54.065 52.037 -0.048 0.000 0.657 83 A CB -0.965 18.053 19.000 0.030 0.000 0.823 83 A HN 0.794 nan 8.150 nan 0.000 0.463 84 M N -0.252 119.268 119.600 -0.132 0.000 2.086 84 M HA -0.131 4.350 4.480 0.000 0.000 0.261 84 M C 1.603 177.696 176.300 -0.344 0.000 1.067 84 M CA 1.545 56.638 55.300 -0.346 0.000 1.116 84 M CB -1.611 30.854 32.600 -0.225 0.000 1.348 84 M HN 0.411 nan 8.290 nan 0.000 0.407 85 D N -0.122 120.250 120.400 -0.047 0.000 2.116 85 D HA -0.136 4.504 4.640 0.000 0.000 0.193 85 D C 2.226 178.566 176.300 0.068 0.000 0.998 85 D CA 1.283 55.338 54.000 0.092 0.000 0.836 85 D CB -0.255 40.634 40.800 0.148 0.000 0.951 85 D HN 0.191 nan 8.370 nan 0.000 0.449 86 V N 0.714 120.617 119.914 -0.019 0.000 2.307 86 V HA -0.184 3.936 4.120 0.000 0.000 0.245 86 V C 2.721 178.777 176.094 -0.064 0.000 1.045 86 V CA 0.872 63.153 62.300 -0.031 0.000 1.024 86 V CB -0.422 31.351 31.823 -0.084 0.000 0.651 86 V HN 0.038 nan 8.190 nan 0.000 0.449 87 V N -0.646 119.170 119.914 -0.164 0.000 2.324 87 V HA -0.338 3.782 4.120 0.000 0.000 0.250 87 V C 2.166 178.176 176.094 -0.140 0.000 1.060 87 V CA 2.382 64.571 62.300 -0.184 0.000 1.042 87 V CB -0.853 30.802 31.823 -0.281 0.000 0.650 87 V HN 0.590 nan 8.190 nan 0.000 0.450 88 Y N 0.006 120.254 120.300 -0.087 0.000 2.293 88 Y HA -0.080 4.470 4.550 0.001 0.000 0.291 88 Y C 2.499 178.444 175.900 0.075 0.000 1.137 88 Y CA 0.738 58.756 58.100 -0.137 0.000 1.202 88 Y CB -0.477 37.631 38.460 -0.587 0.000 0.990 88 Y HN 0.223 nan 8.280 nan 0.000 0.537 89 A N 0.588 123.588 122.820 0.299 0.000 1.858 89 A HA -0.170 4.150 4.320 0.000 0.000 0.216 89 A C 2.162 179.817 177.584 0.118 0.000 1.190 89 A CA 1.493 53.689 52.037 0.264 0.000 0.617 89 A CB -1.098 18.000 19.000 0.164 0.000 0.827 89 A HN 0.457 nan 8.150 nan 0.000 0.443 90 L N -0.604 120.657 121.223 0.064 0.000 2.042 90 L HA -0.256 4.084 4.340 0.000 0.000 0.210 90 L C 2.631 179.543 176.870 0.070 0.000 1.076 90 L CA 2.097 56.962 54.840 0.042 0.000 0.749 90 L CB -0.417 41.667 42.059 0.041 0.000 0.893 90 L HN 0.496 nan 8.230 nan 0.000 0.432 91 K N 0.836 121.295 120.400 0.098 0.000 2.063 91 K HA -0.223 4.097 4.320 0.000 0.000 0.208 91 K C 2.221 178.880 176.600 0.097 0.000 1.048 91 K CA 1.745 58.096 56.287 0.107 0.000 0.928 91 K CB -0.061 32.524 32.500 0.142 0.000 0.713 91 K HN 0.339 nan 8.250 nan 0.000 0.442 92 R N -0.417 120.152 120.500 0.115 0.000 2.276 92 R HA 0.010 4.350 4.340 0.000 0.000 0.203 92 R C 1.158 177.486 176.300 0.047 0.000 1.017 92 R CA 0.595 56.747 56.100 0.086 0.000 1.010 92 R CB 0.026 30.390 30.300 0.107 0.000 0.900 92 R HN 0.175 nan 8.270 nan 0.000 0.469 93 Q N 0.880 120.701 119.800 0.035 0.000 2.415 93 Q HA 0.093 4.433 4.340 0.000 0.000 0.206 93 Q C 0.650 176.668 176.000 0.029 0.000 0.946 93 Q CA 0.780 56.588 55.803 0.008 0.000 0.951 93 Q CB 0.832 29.545 28.738 -0.041 0.000 1.026 93 Q HN 0.697 nan 8.270 nan 0.000 0.510 94 G N 2.299 111.123 108.800 0.040 0.000 2.225 94 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 94 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 94 G C 0.250 175.179 174.900 0.050 0.000 1.024 94 G CA 0.152 45.277 45.100 0.042 0.000 0.784 94 G HN 0.262 nan 8.290 nan 0.000 0.507 95 R N 0.484 121.021 120.500 0.061 0.000 2.881 95 R HA 0.190 4.530 4.340 0.000 0.000 0.331 95 R C 0.278 176.616 176.300 0.063 0.000 1.207 95 R CA -0.179 55.968 56.100 0.078 0.000 1.265 95 R CB -0.019 30.373 30.300 0.153 0.000 1.351 95 R HN 0.264 nan 8.270 nan 0.000 0.613 96 T N 2.149 116.729 114.554 0.042 0.000 2.819 96 T HA -0.069 4.281 4.350 0.000 0.000 0.282 96 T C 0.150 174.864 174.700 0.023 0.000 1.013 96 T CA 0.624 62.751 62.100 0.045 0.000 1.159 96 T CB 0.289 69.173 68.868 0.027 0.000 1.007 96 T HN 0.153 nan 8.240 nan 0.000 0.514 97 L N 4.901 126.184 121.223 0.101 0.000 2.341 97 L HA 0.552 4.892 4.340 0.000 0.000 0.278 97 L C -1.453 175.620 176.870 0.337 0.000 1.005 97 L CA -0.780 54.150 54.840 0.150 0.000 0.818 97 L CB 1.034 43.179 42.059 0.143 0.000 1.259 97 L HN 0.459 nan 8.230 nan 0.000 0.418 98 Y N 3.857 124.222 120.300 0.108 0.000 2.342 98 Y HA 0.657 5.207 4.550 0.000 0.000 0.334 98 Y C 1.119 177.060 175.900 0.068 0.000 1.067 98 Y CA -0.952 57.191 58.100 0.071 0.000 1.128 98 Y CB 1.897 40.377 38.460 0.032 0.000 1.200 98 Y HN 0.746 nan 8.280 nan 0.000 0.464 99 G N 1.494 110.361 108.800 0.113 0.000 2.318 99 G HA2 -0.214 3.746 3.960 0.000 0.000 0.172 99 G HA3 -0.214 3.746 3.960 0.000 0.000 0.172 99 G C 0.007 174.627 174.900 -0.467 0.000 1.002 99 G CA -0.369 44.614 45.100 -0.195 0.000 0.697 99 G HN 0.474 nan 8.290 nan 0.000 0.483 100 F N 1.430 121.375 119.950 -0.009 0.000 2.775 100 F HA 0.552 5.079 4.527 -0.000 0.000 0.313 100 F C 1.233 176.991 175.800 -0.070 0.000 1.121 100 F CA 0.486 58.465 58.000 -0.034 0.000 1.206 100 F CB 1.467 40.449 39.000 -0.029 0.000 1.052 100 F HN 0.804 nan 8.300 nan 0.000 0.524 101 G N -0.471 108.346 108.800 0.029 0.000 2.423 101 G HA2 0.424 4.384 3.960 0.000 0.000 0.684 101 G HA3 0.424 4.384 3.960 0.000 0.000 0.684 101 G C -0.058 174.804 174.900 -0.064 0.000 1.309 101 G CA -0.329 44.754 45.100 -0.028 0.000 0.950 101 G HN 0.969 nan 8.290 nan 0.000 0.587 102 G N 0.000 108.758 108.800 -0.070 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925