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 3nqj_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKR 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 24 D HA 0.000 nan 4.640 nan 0.000 0.000 24 D C 0.000 176.307 176.300 0.012 0.000 0.000 24 D CA 0.000 54.006 54.000 0.010 0.000 0.000 24 D CB 0.000 40.805 40.800 0.008 0.000 0.000 25 N N -0.005 118.703 118.700 0.014 0.000 5.084 25 N HA 0.120 4.860 4.740 0.000 0.000 0.168 25 N C -0.093 175.426 175.510 0.015 0.000 1.032 25 N CA -0.391 52.667 53.050 0.013 0.000 1.105 25 N CB 1.304 39.795 38.487 0.008 0.000 1.554 25 N HN 0.347 nan 8.380 nan 0.000 0.789 26 I N 2.095 122.676 120.570 0.018 0.000 2.394 26 I HA -0.046 4.124 4.170 0.000 0.000 0.251 26 I C 1.635 177.762 176.117 0.017 0.000 1.136 26 I CA 1.546 62.859 61.300 0.022 0.000 1.425 26 I CB -0.009 38.006 38.000 0.026 0.000 1.079 26 I HN 0.620 nan 8.210 nan 0.000 0.425 27 Q N 0.202 120.008 119.800 0.010 0.000 2.437 27 Q HA -0.011 4.329 4.340 0.000 0.000 0.210 27 Q C 2.062 178.058 176.000 -0.007 0.000 0.972 27 Q CA 1.142 56.945 55.803 0.000 0.000 0.903 27 Q CB -0.734 28.002 28.738 -0.004 0.000 0.967 27 Q HN 0.632 nan 8.270 nan 0.000 0.486 28 G N 0.333 109.133 108.800 -0.001 0.000 2.848 28 G HA2 -0.015 3.945 3.960 0.000 0.000 0.208 28 G HA3 -0.015 3.945 3.960 0.000 0.000 0.208 28 G C 0.646 175.545 174.900 -0.001 0.000 1.152 28 G CA -0.184 44.914 45.100 -0.003 0.000 0.789 28 G HN 0.145 nan 8.290 nan 0.000 0.531 29 I N 3.222 123.795 120.570 0.005 0.000 2.294 29 I HA 0.157 4.327 4.170 0.000 0.000 0.295 29 I C 1.005 177.122 176.117 -0.001 0.000 1.098 29 I CA -0.505 60.800 61.300 0.009 0.000 1.277 29 I CB -0.478 37.536 38.000 0.023 0.000 1.434 29 I HN -0.017 nan 8.210 nan 0.000 0.498 30 T N 2.742 117.287 114.554 -0.014 0.000 2.849 30 T HA 0.295 4.645 4.350 0.000 0.000 0.284 30 T C 1.217 175.878 174.700 -0.066 0.000 1.004 30 T CA -0.613 61.458 62.100 -0.049 0.000 1.021 30 T CB 1.703 70.544 68.868 -0.045 0.000 1.013 30 T HN 0.505 nan 8.240 nan 0.000 0.527 31 K N 1.030 121.315 120.400 -0.191 0.000 2.063 31 K HA -0.049 4.271 4.320 0.000 0.000 0.208 31 K C -0.647 175.926 176.600 -0.045 0.000 1.048 31 K CA 1.432 57.515 56.287 -0.339 0.000 0.928 31 K CB -1.052 30.994 32.500 -0.757 0.000 0.713 31 K HN 0.556 nan 8.250 nan 0.000 0.442 32 P HA -0.122 nan 4.420 nan 0.000 0.217 32 P C 1.196 178.517 177.300 0.036 0.000 1.151 32 P CA 1.498 64.608 63.100 0.016 0.000 0.828 32 P CB -0.004 31.693 31.700 -0.006 0.000 0.788 33 A N 0.277 123.111 122.820 0.022 0.000 1.892 33 A HA -0.205 4.115 4.320 0.000 0.000 0.218 33 A C 2.360 179.973 177.584 0.048 0.000 1.188 33 A CA 1.823 53.876 52.037 0.026 0.000 0.631 33 A CB -1.684 17.325 19.000 0.015 0.000 0.822 33 A HN 0.126 nan 8.150 nan 0.000 0.447 34 I N -1.111 119.514 120.570 0.091 0.000 2.179 34 I HA -0.267 3.903 4.170 0.000 0.000 0.242 34 I C 2.788 178.968 176.117 0.106 0.000 1.088 34 I CA 1.409 62.783 61.300 0.124 0.000 1.357 34 I CB -0.385 37.761 38.000 0.243 0.000 1.051 34 I HN 0.290 nan 8.210 nan 0.000 0.409 35 R N 0.584 121.180 120.500 0.160 0.000 2.103 35 R HA -0.194 4.146 4.340 0.000 0.000 0.242 35 R C 2.436 178.763 176.300 0.045 0.000 1.142 35 R CA 1.562 57.721 56.100 0.099 0.000 0.960 35 R CB -0.398 29.978 30.300 0.127 0.000 0.858 35 R HN 0.399 nan 8.270 nan 0.000 0.439 36 R N 0.350 120.874 120.500 0.041 0.000 2.115 36 R HA -0.035 4.305 4.340 0.000 0.000 0.226 36 R C 2.363 178.667 176.300 0.007 0.000 1.100 36 R CA 0.898 57.010 56.100 0.019 0.000 0.980 36 R CB -0.260 30.050 30.300 0.016 0.000 0.875 36 R HN 0.192 nan 8.270 nan 0.000 0.445 37 L N 0.139 121.366 121.223 0.007 0.000 2.056 37 L HA -0.144 4.196 4.340 0.000 0.000 0.207 37 L C 2.660 179.520 176.870 -0.015 0.000 1.078 37 L CA 1.275 56.109 54.840 -0.009 0.000 0.749 37 L CB -0.524 41.527 42.059 -0.013 0.000 0.901 37 L HN 0.236 nan 8.230 nan 0.000 0.433 38 A N -0.086 122.727 122.820 -0.012 0.000 1.902 38 A HA -0.254 4.066 4.320 0.000 0.000 0.217 38 A C 2.406 179.979 177.584 -0.019 0.000 1.181 38 A CA 1.806 53.829 52.037 -0.023 0.000 0.623 38 A CB -0.575 18.404 19.000 -0.034 0.000 0.818 38 A HN 0.322 nan 8.150 nan 0.000 0.443 39 R N -0.583 119.911 120.500 -0.010 0.000 2.083 39 R HA -0.167 4.173 4.340 0.000 0.000 0.237 39 R C 2.462 178.756 176.300 -0.010 0.000 1.137 39 R CA 1.812 57.907 56.100 -0.008 0.000 0.951 39 R CB -0.291 30.009 30.300 -0.000 0.000 0.851 39 R HN 0.547 nan 8.270 nan 0.000 0.434 40 R N -0.517 119.977 120.500 -0.011 0.000 2.127 40 R HA -0.096 4.244 4.340 0.000 0.000 0.238 40 R C 1.622 177.912 176.300 -0.017 0.000 1.134 40 R CA 1.707 57.799 56.100 -0.013 0.000 0.975 40 R CB -0.416 29.875 30.300 -0.014 0.000 0.865 40 R HN 0.373 nan 8.270 nan 0.000 0.447 41 G N -1.365 107.423 108.800 -0.021 0.000 3.181 41 G HA2 0.201 4.161 3.960 0.000 0.000 0.219 41 G HA3 0.201 4.161 3.960 0.000 0.000 0.219 41 G C 0.669 175.556 174.900 -0.021 0.000 1.182 41 G CA 0.238 45.324 45.100 -0.023 0.000 0.791 41 G HN 0.541 nan 8.290 nan 0.000 0.537 42 G N -1.254 107.535 108.800 -0.017 0.000 2.136 42 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 42 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 42 G C 0.028 174.918 174.900 -0.017 0.000 0.989 42 G CA 0.116 45.207 45.100 -0.015 0.000 0.682 42 G HN 0.798 nan 8.290 nan 0.000 0.522 43 V N 1.230 121.132 119.914 -0.020 0.000 2.334 43 V HA 0.389 4.509 4.120 0.000 0.000 0.281 43 V C 1.150 177.232 176.094 -0.021 0.000 1.016 43 V CA -0.545 61.740 62.300 -0.024 0.000 0.832 43 V CB 1.487 33.291 31.823 -0.032 0.000 0.999 43 V HN 0.231 nan 8.190 nan 0.000 0.439 44 K N 3.504 123.893 120.400 -0.018 0.000 2.211 44 K HA 0.205 4.526 4.320 0.000 0.000 0.201 44 K C 0.404 176.995 176.600 -0.015 0.000 1.052 44 K CA 0.497 56.776 56.287 -0.013 0.000 0.973 44 K CB 0.437 32.932 32.500 -0.009 0.000 0.766 44 K HN 0.493 nan 8.250 nan 0.000 0.466 45 R N 1.181 121.667 120.500 -0.024 0.000 2.480 45 R HA 0.472 4.812 4.340 0.000 0.000 0.306 45 R C -0.281 175.989 176.300 -0.050 0.000 0.958 45 R CA -0.406 55.677 56.100 -0.029 0.000 0.861 45 R CB 1.683 31.969 30.300 -0.022 0.000 1.171 45 R HN 0.062 nan 8.270 nan 0.000 0.445 46 I N -1.994 118.533 120.570 -0.073 0.000 2.828 46 I HA 0.560 4.730 4.170 0.000 0.000 0.302 46 I C -0.134 175.904 176.117 -0.133 0.000 1.101 46 I CA -0.939 60.289 61.300 -0.121 0.000 1.031 46 I CB 2.355 40.240 38.000 -0.192 0.000 1.231 46 I HN 0.450 nan 8.210 nan 0.000 0.427 47 S N 2.834 118.454 115.700 -0.135 0.000 2.576 47 S HA 0.305 4.775 4.470 0.000 0.000 0.276 47 S C 1.404 175.894 174.600 -0.183 0.000 1.339 47 S CA 0.314 58.446 58.200 -0.113 0.000 1.039 47 S CB 1.033 64.183 63.200 -0.083 0.000 0.902 47 S HN 0.992 nan 8.310 nan 0.000 0.516 48 G N 3.292 112.036 108.800 -0.093 0.000 2.479 48 G HA2 -0.130 3.831 3.960 0.000 0.000 0.220 48 G HA3 -0.130 3.831 3.960 0.000 0.000 0.220 48 G C 1.130 175.997 174.900 -0.056 0.000 1.115 48 G CA 0.679 45.757 45.100 -0.036 0.000 0.757 48 G HN 0.727 nan 8.290 nan 0.000 0.560 49 L N 0.505 121.686 121.223 -0.070 0.000 2.465 49 L HA 0.058 4.399 4.340 0.000 0.000 0.224 49 L C 2.356 179.178 176.870 -0.080 0.000 1.145 49 L CA -0.146 54.670 54.840 -0.039 0.000 0.834 49 L CB -0.150 41.893 42.059 -0.026 0.000 0.944 49 L HN 0.123 nan 8.230 nan 0.000 0.451 50 I N -1.016 119.431 120.570 -0.206 0.000 2.493 50 I HA -0.252 3.918 4.170 0.000 0.000 0.254 50 I C 2.378 178.387 176.117 -0.179 0.000 1.160 50 I CA 1.433 62.600 61.300 -0.222 0.000 1.445 50 I CB -0.930 36.891 38.000 -0.298 0.000 1.086 50 I HN 0.219 nan 8.210 nan 0.000 0.433 51 Y N 1.531 121.829 120.300 -0.004 0.000 2.070 51 Y HA -0.192 4.358 4.550 0.000 0.000 0.280 51 Y C 2.648 178.547 175.900 -0.001 0.000 1.148 51 Y CA 1.157 59.255 58.100 -0.003 0.000 1.125 51 Y CB -0.797 37.661 38.460 -0.002 0.000 0.975 51 Y HN 0.155 nan 8.280 nan 0.000 0.492 52 E N 0.031 120.322 120.200 0.152 0.000 2.204 52 E HA -0.194 4.156 4.350 0.000 0.000 0.194 52 E C 2.082 178.711 176.600 0.049 0.000 0.989 52 E CA 1.111 57.563 56.400 0.085 0.000 0.824 52 E CB -0.120 29.620 29.700 0.067 0.000 0.756 52 E HN 0.500 nan 8.360 nan 0.000 0.477 53 E N 0.557 120.772 120.200 0.025 0.000 2.077 53 E HA -0.116 4.234 4.350 0.000 0.000 0.193 53 E C 1.871 178.478 176.600 0.012 0.000 0.989 53 E CA 1.853 58.257 56.400 0.007 0.000 0.800 53 E CB -0.204 29.486 29.700 -0.017 0.000 0.746 53 E HN 0.075 nan 8.360 nan 0.000 0.452 54 T N 0.490 115.052 114.554 0.014 0.000 2.777 54 T HA -0.083 4.267 4.350 0.000 0.000 0.266 54 T C 1.826 176.544 174.700 0.031 0.000 1.040 54 T CA 1.314 63.423 62.100 0.015 0.000 1.141 54 T CB -0.242 68.637 68.868 0.019 0.000 0.868 54 T HN 0.176 nan 8.240 nan 0.000 0.444 55 R N 0.625 121.154 120.500 0.049 0.000 2.096 55 R HA -0.086 4.254 4.340 0.000 0.000 0.240 55 R C 2.887 179.213 176.300 0.043 0.000 1.139 55 R CA 1.531 57.660 56.100 0.048 0.000 0.952 55 R CB -0.863 29.469 30.300 0.053 0.000 0.854 55 R HN 0.466 nan 8.270 nan 0.000 0.436 56 G N 0.470 109.293 108.800 0.039 0.000 2.421 56 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 56 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 56 G C 1.504 176.430 174.900 0.045 0.000 1.171 56 G CA 0.905 46.028 45.100 0.038 0.000 0.775 56 G HN 0.144 nan 8.290 nan 0.000 0.543 57 V N 0.954 120.891 119.914 0.039 0.000 2.287 57 V HA -0.165 3.955 4.120 0.000 0.000 0.248 57 V C 2.694 178.835 176.094 0.078 0.000 1.053 57 V CA 1.680 64.009 62.300 0.049 0.000 1.027 57 V CB -0.667 31.169 31.823 0.022 0.000 0.646 57 V HN 0.335 nan 8.190 nan 0.000 0.447 58 L N 0.512 121.769 121.223 0.056 0.000 2.042 58 L HA -0.190 4.150 4.340 0.000 0.000 0.210 58 L C 2.460 179.412 176.870 0.137 0.000 1.076 58 L CA 2.318 57.205 54.840 0.078 0.000 0.749 58 L CB -0.814 41.268 42.059 0.039 0.000 0.893 58 L HN 0.309 nan 8.230 nan 0.000 0.432 59 K N -1.170 119.286 120.400 0.094 0.000 2.057 59 K HA -0.144 4.176 4.320 0.000 0.000 0.207 59 K C 1.885 178.538 176.600 0.089 0.000 1.049 59 K CA 1.825 58.161 56.287 0.083 0.000 0.931 59 K CB -0.120 32.413 32.500 0.055 0.000 0.714 59 K HN 0.294 nan 8.250 nan 0.000 0.440 60 V N 1.086 121.055 119.914 0.092 0.000 2.295 60 V HA -0.225 3.895 4.120 0.000 0.000 0.246 60 V C 2.045 178.195 176.094 0.093 0.000 1.049 60 V CA 1.932 64.278 62.300 0.076 0.000 1.024 60 V CB -0.617 31.247 31.823 0.068 0.000 0.648 60 V HN 0.362 nan 8.190 nan 0.000 0.447 61 F N 0.515 120.468 119.950 0.005 0.000 2.095 61 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 61 F C 2.038 177.842 175.800 0.006 0.000 1.104 61 F CA 1.881 59.883 58.000 0.003 0.000 1.232 61 F CB -0.254 38.747 39.000 0.002 0.000 0.987 61 F HN 0.034 nan 8.300 nan 0.000 0.475 62 L N -0.034 121.298 121.223 0.181 0.000 2.093 62 L HA -0.171 4.169 4.340 0.000 0.000 0.208 62 L C 2.383 179.232 176.870 -0.036 0.000 1.085 62 L CA 1.517 56.396 54.840 0.064 0.000 0.755 62 L CB -0.855 41.287 42.059 0.138 0.000 0.904 62 L HN 0.164 nan 8.230 nan 0.000 0.435 63 E N 0.199 120.393 120.200 -0.009 0.000 2.097 63 E HA -0.222 4.129 4.350 0.000 0.000 0.196 63 E C 1.927 178.492 176.600 -0.060 0.000 1.000 63 E CA 1.343 57.731 56.400 -0.020 0.000 0.804 63 E CB -0.087 29.612 29.700 -0.001 0.000 0.740 63 E HN 0.484 nan 8.360 nan 0.000 0.454 64 N N 0.183 118.818 118.700 -0.110 0.000 2.135 64 N HA -0.099 4.641 4.740 0.000 0.000 0.186 64 N C 2.001 177.403 175.510 -0.179 0.000 1.027 64 N CA 0.856 53.825 53.050 -0.136 0.000 0.849 64 N CB -0.333 38.059 38.487 -0.159 0.000 1.002 64 N HN 0.006 nan 8.380 nan 0.000 0.425 65 V N 1.909 121.636 119.914 -0.311 0.000 2.358 65 V HA -0.138 3.982 4.120 0.000 0.000 0.246 65 V C 2.303 178.323 176.094 -0.122 0.000 1.047 65 V CA 1.138 63.266 62.300 -0.286 0.000 1.035 65 V CB -0.381 31.150 31.823 -0.486 0.000 0.658 65 V HN 0.195 nan 8.190 nan 0.000 0.452 66 I N -0.459 120.059 120.570 -0.088 0.000 2.202 66 I HA -0.219 3.951 4.170 0.000 0.000 0.242 66 I C 2.775 178.888 176.117 -0.006 0.000 1.091 66 I CA 1.511 62.797 61.300 -0.024 0.000 1.368 66 I CB -0.496 37.501 38.000 -0.006 0.000 1.058 66 I HN 0.223 nan 8.210 nan 0.000 0.410 67 R N 1.172 121.662 120.500 -0.017 0.000 2.112 67 R HA -0.251 4.089 4.340 0.000 0.000 0.242 67 R C 1.761 178.074 176.300 0.022 0.000 1.137 67 R CA 2.529 58.629 56.100 0.000 0.000 0.944 67 R CB -0.437 29.857 30.300 -0.010 0.000 0.857 67 R HN 0.334 nan 8.270 nan 0.000 0.435 68 D N -0.073 120.335 120.400 0.014 0.000 2.144 68 D HA -0.076 4.564 4.640 0.000 0.000 0.200 68 D C 1.759 178.132 176.300 0.122 0.000 0.978 68 D CA 1.368 55.407 54.000 0.065 0.000 0.833 68 D CB -0.289 40.531 40.800 0.034 0.000 0.961 68 D HN 0.398 nan 8.370 nan 0.000 0.470 69 A N 0.686 123.555 122.820 0.081 0.000 1.877 69 A HA -0.130 4.190 4.320 0.000 0.000 0.216 69 A C 2.511 180.167 177.584 0.121 0.000 1.186 69 A CA 1.309 53.409 52.037 0.106 0.000 0.620 69 A CB -0.769 18.266 19.000 0.059 0.000 0.822 69 A HN 0.142 nan 8.150 nan 0.000 0.443 70 V N -0.214 119.747 119.914 0.078 0.000 2.427 70 V HA -0.208 3.912 4.120 0.000 0.000 0.248 70 V C 2.688 178.823 176.094 0.070 0.000 1.051 70 V CA 2.357 64.695 62.300 0.064 0.000 1.048 70 V CB -1.371 30.476 31.823 0.039 0.000 0.666 70 V HN 0.593 nan 8.190 nan 0.000 0.456 71 T N -0.839 113.763 114.554 0.081 0.000 2.759 71 T HA -0.266 4.084 4.350 0.000 0.000 0.269 71 T C 1.751 176.507 174.700 0.093 0.000 1.042 71 T CA 2.252 64.399 62.100 0.079 0.000 1.140 71 T CB -0.366 68.551 68.868 0.081 0.000 0.864 71 T HN 0.599 nan 8.240 nan 0.000 0.455 72 Y N 1.699 121.987 120.300 -0.019 0.000 2.220 72 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 72 Y C 2.632 178.501 175.900 -0.051 0.000 1.129 72 Y CA 1.305 59.347 58.100 -0.096 0.000 1.161 72 Y CB -0.573 37.745 38.460 -0.236 0.000 0.997 72 Y HN 0.122 nan 8.280 nan 0.000 0.522 73 T N 0.010 114.598 114.554 0.057 0.000 2.720 73 T HA -0.250 4.100 4.350 0.000 0.000 0.268 73 T C 1.606 176.268 174.700 -0.064 0.000 1.037 73 T CA 1.777 63.870 62.100 -0.011 0.000 1.144 73 T CB -0.279 68.612 68.868 0.040 0.000 0.864 73 T HN 0.352 nan 8.240 nan 0.000 0.444 74 E N 0.883 121.065 120.200 -0.031 0.000 2.072 74 E HA -0.180 4.170 4.350 0.000 0.000 0.191 74 E C 2.026 178.588 176.600 -0.064 0.000 0.985 74 E CA 1.279 57.658 56.400 -0.035 0.000 0.801 74 E CB -0.510 29.189 29.700 -0.002 0.000 0.750 74 E HN 0.641 nan 8.360 nan 0.000 0.452 75 H N -0.475 118.490 119.070 -0.175 0.000 2.422 75 H HA -0.062 4.494 4.556 0.000 0.000 0.298 75 H C 1.163 176.332 175.328 -0.265 0.000 1.098 75 H CA 1.493 57.411 56.048 -0.217 0.000 1.315 75 H CB 0.078 29.675 29.762 -0.275 0.000 1.382 75 H HN 0.289 nan 8.280 nan 0.000 0.523 76 A N 0.761 123.385 122.820 -0.326 0.000 2.259 76 A HA 0.052 4.372 4.320 0.000 0.000 0.208 76 A C 0.747 178.208 177.584 -0.205 0.000 1.201 76 A CA -0.034 51.813 52.037 -0.317 0.000 0.824 76 A CB 0.025 18.826 19.000 -0.332 0.000 0.838 76 A HN 0.329 nan 8.150 nan 0.000 0.485 77 K N -0.386 119.909 120.400 -0.175 0.000 3.035 77 K HA -0.181 4.139 4.320 0.000 0.000 0.262 77 K C -0.213 176.337 176.600 -0.083 0.000 1.024 77 K CA 1.009 57.225 56.287 -0.117 0.000 0.748 77 K CB -1.538 30.892 32.500 -0.118 0.000 1.247 77 K HN 0.743 nan 8.250 nan 0.000 0.482 78 R N -0.159 120.295 120.500 -0.075 0.000 2.828 78 R HA 0.344 4.684 4.340 0.000 0.000 0.264 78 R C 1.046 177.329 176.300 -0.029 0.000 1.022 78 R CA -0.858 55.213 56.100 -0.047 0.000 1.021 78 R CB 0.881 31.156 30.300 -0.042 0.000 1.163 78 R HN -0.214 nan 8.270 nan 0.000 0.494 79 K N -0.289 120.100 120.400 -0.017 0.000 2.380 79 K HA 0.191 4.512 4.320 0.000 0.000 0.198 79 K C -0.478 176.122 176.600 0.001 0.000 1.070 79 K CA 0.592 56.874 56.287 -0.008 0.000 1.040 79 K CB 1.086 33.580 32.500 -0.009 0.000 0.903 79 K HN 0.439 nan 8.250 nan 0.000 0.549 80 T N 0.881 115.438 114.554 0.004 0.000 2.770 80 T HA 0.339 4.689 4.350 0.000 0.000 0.283 80 T C -0.683 174.031 174.700 0.022 0.000 0.988 80 T CA -0.637 61.471 62.100 0.012 0.000 0.957 80 T CB 1.799 70.673 68.868 0.011 0.000 0.930 80 T HN -0.287 nan 8.240 nan 0.000 0.443 81 V N 5.094 125.026 119.914 0.030 0.000 2.479 81 V HA 0.297 4.417 4.120 0.000 0.000 0.281 81 V C 1.192 177.313 176.094 0.044 0.000 1.031 81 V CA -0.329 61.997 62.300 0.044 0.000 1.038 81 V CB 0.207 32.057 31.823 0.044 0.000 0.981 81 V HN 1.077 nan 8.190 nan 0.000 0.478 82 T N 2.233 116.821 114.554 0.056 0.000 2.936 82 T HA 0.653 5.003 4.350 0.000 0.000 0.282 82 T C 1.239 175.970 174.700 0.052 0.000 1.003 82 T CA -0.108 62.023 62.100 0.050 0.000 1.005 82 T CB 1.879 70.779 68.868 0.054 0.000 1.097 82 T HN 0.640 nan 8.240 nan 0.000 0.532 83 A N 0.738 123.585 122.820 0.044 0.000 1.933 83 A HA 0.146 4.466 4.320 0.000 0.000 0.218 83 A C 2.889 180.499 177.584 0.044 0.000 1.175 83 A CA 2.871 54.932 52.037 0.041 0.000 0.628 83 A CB -1.542 17.479 19.000 0.034 0.000 0.814 83 A HN 1.329 nan 8.150 nan 0.000 0.444 84 M N -0.792 118.838 119.600 0.050 0.000 2.296 84 M HA -0.108 4.372 4.480 0.000 0.000 0.265 84 M C 1.653 177.981 176.300 0.047 0.000 1.064 84 M CA 2.530 57.860 55.300 0.051 0.000 1.109 84 M CB -1.428 31.211 32.600 0.065 0.000 1.396 84 M HN 0.497 nan 8.290 nan 0.000 0.430 85 D N 0.298 120.744 120.400 0.078 0.000 2.097 85 D HA -0.064 4.576 4.640 0.000 0.000 0.197 85 D C 2.179 178.513 176.300 0.057 0.000 0.984 85 D CA 1.777 55.835 54.000 0.096 0.000 0.826 85 D CB -0.561 40.331 40.800 0.154 0.000 0.973 85 D HN 0.408 nan 8.370 nan 0.000 0.460 86 V N 0.716 120.662 119.914 0.053 0.000 2.343 86 V HA -0.198 3.922 4.120 0.000 0.000 0.247 86 V C 2.657 178.765 176.094 0.022 0.000 1.051 86 V CA 1.002 63.325 62.300 0.039 0.000 1.036 86 V CB -0.466 31.383 31.823 0.043 0.000 0.654 86 V HN 0.053 nan 8.190 nan 0.000 0.451 87 V N -0.843 119.084 119.914 0.022 0.000 2.287 87 V HA -0.327 3.793 4.120 0.000 0.000 0.248 87 V C 2.211 178.288 176.094 -0.028 0.000 1.053 87 V CA 2.574 64.877 62.300 0.004 0.000 1.027 87 V CB -0.792 31.038 31.823 0.012 0.000 0.646 87 V HN 0.672 nan 8.190 nan 0.000 0.447 88 Y N 1.241 121.425 120.300 -0.193 0.000 2.165 88 Y HA -0.295 4.255 4.550 0.002 0.000 0.286 88 Y C 2.357 178.120 175.900 -0.229 0.000 1.155 88 Y CA 1.877 59.795 58.100 -0.303 0.000 1.164 88 Y CB -0.416 37.636 38.460 -0.680 0.000 0.978 88 Y HN 0.175 nan 8.280 nan 0.000 0.513 89 A N 0.104 122.914 122.820 -0.017 0.000 1.898 89 A HA -0.145 4.175 4.320 0.000 0.000 0.216 89 A C 2.225 179.724 177.584 -0.142 0.000 1.181 89 A CA 1.745 53.750 52.037 -0.053 0.000 0.620 89 A CB -1.097 17.899 19.000 -0.007 0.000 0.819 89 A HN 0.555 nan 8.150 nan 0.000 0.442 90 L N -0.480 120.679 121.223 -0.107 0.000 2.083 90 L HA -0.169 4.172 4.340 0.000 0.000 0.209 90 L C 2.267 179.071 176.870 -0.109 0.000 1.083 90 L CA 1.160 55.950 54.840 -0.082 0.000 0.752 90 L CB -0.363 41.691 42.059 -0.008 0.000 0.899 90 L HN 0.230 nan 8.230 nan 0.000 0.433 91 K N 0.493 120.790 120.400 -0.172 0.000 2.360 91 K HA -0.039 4.281 4.320 0.000 0.000 0.201 91 K C 0.937 177.414 176.600 -0.206 0.000 1.046 91 K CA 0.697 56.870 56.287 -0.190 0.000 0.945 91 K CB -0.181 32.167 32.500 -0.254 0.000 0.750 91 K HN 0.410 nan 8.250 nan 0.000 0.464 92 R N 0.000 120.358 120.500 -0.237 0.000 2.786 92 R HA 0.000 4.340 4.340 0.000 0.000 0.208 92 R CA 0.000 55.986 56.100 -0.189 0.000 0.921 92 R CB 0.000 30.180 30.300 -0.199 0.000 0.687 92 R HN 0.000 nan 8.270 nan 0.000 0.535