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 1mg9_1_A DATA FIRST_RESID 23 DATA SEQUENCE KPPSMYKVIL VNDDYTPMEF VIDVLQKFFS YDVERATQLM LAVAYQGKAI DATA SEQUENCE CGVFTAEVAE TKVAMVNKYA RENEHPLLCT LEKA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.615 176.600 0.024 0.000 0.988 23 K CA 0.000 56.298 56.287 0.019 0.000 0.838 23 K CB 0.000 32.511 32.500 0.019 0.000 1.064 24 P HA 0.270 nan 4.420 nan 0.000 0.269 24 P C -2.353 174.974 177.300 0.045 0.000 1.209 24 P CA -0.707 62.412 63.100 0.031 0.000 0.776 24 P CB -0.013 31.703 31.700 0.028 0.000 0.876 25 P HA 0.083 nan 4.420 nan 0.000 0.267 25 P C -0.119 177.245 177.300 0.108 0.000 1.200 25 P CA -0.087 63.063 63.100 0.084 0.000 0.772 25 P CB 0.465 32.211 31.700 0.076 0.000 0.855 26 S N 1.988 117.782 115.700 0.156 0.000 2.601 26 S HA 0.398 4.868 4.470 0.000 0.000 0.271 26 S C 0.094 174.836 174.600 0.236 0.000 1.305 26 S CA -0.643 57.636 58.200 0.131 0.000 1.022 26 S CB -0.040 63.187 63.200 0.045 0.000 0.940 26 S HN 0.226 nan 8.310 nan 0.000 0.525 27 M N 2.939 122.618 119.600 0.131 0.000 2.288 27 M HA 0.380 4.860 4.480 0.000 0.000 0.334 27 M C -1.270 175.141 176.300 0.185 0.000 1.150 27 M CA -0.029 55.390 55.300 0.198 0.000 1.118 27 M CB 0.582 33.236 32.600 0.089 0.000 1.501 27 M HN 0.643 nan 8.290 nan 0.000 0.462 28 Y N 0.262 120.620 120.300 0.096 0.000 2.462 28 Y HA 0.381 4.931 4.550 0.000 0.000 0.346 28 Y C -0.101 175.889 175.900 0.151 0.000 0.976 28 Y CA -0.896 57.271 58.100 0.111 0.000 1.044 28 Y CB 1.580 40.110 38.460 0.116 0.000 1.230 28 Y HN 0.482 nan 8.280 nan 0.000 0.455 29 K N 2.053 122.586 120.400 0.223 0.000 2.205 29 K HA 0.535 4.855 4.320 0.000 0.000 0.279 29 K C -1.072 175.697 176.600 0.282 0.000 1.027 29 K CA -0.595 55.815 56.287 0.205 0.000 0.932 29 K CB 1.140 33.705 32.500 0.108 0.000 1.032 29 K HN 0.294 nan 8.250 nan 0.000 0.466 30 V N 5.462 125.588 119.914 0.354 0.000 2.370 30 V HA 0.372 4.492 4.120 0.000 0.000 0.283 30 V C -0.112 176.133 176.094 0.253 0.000 1.023 30 V CA -0.636 61.882 62.300 0.364 0.000 0.857 30 V CB 0.719 32.886 31.823 0.573 0.000 0.985 30 V HN 0.609 nan 8.190 nan 0.000 0.443 31 I N 5.492 126.165 120.570 0.171 0.000 2.646 31 I HA 0.509 4.679 4.170 0.000 0.000 0.299 31 I C -0.655 175.503 176.117 0.068 0.000 1.036 31 I CA -0.645 60.711 61.300 0.094 0.000 1.074 31 I CB 2.200 40.247 38.000 0.078 0.000 1.258 31 I HN 0.323 nan 8.210 nan 0.000 0.430 32 L N 5.523 126.759 121.223 0.022 0.000 2.322 32 L HA 0.595 4.935 4.340 0.000 0.000 0.281 32 L C -0.646 176.241 176.870 0.028 0.000 1.014 32 L CA -0.893 53.962 54.840 0.025 0.000 0.815 32 L CB 1.999 44.050 42.059 -0.013 0.000 1.247 32 L HN 0.276 nan 8.230 nan 0.000 0.421 33 V N 2.479 122.419 119.914 0.043 0.000 2.630 33 V HA 0.255 4.375 4.120 0.000 0.000 0.305 33 V C 0.142 176.261 176.094 0.042 0.000 1.046 33 V CA -0.813 61.509 62.300 0.038 0.000 0.934 33 V CB 1.840 33.688 31.823 0.041 0.000 1.003 33 V HN 0.756 nan 8.190 nan 0.000 0.451 34 N N 2.049 120.768 118.700 0.031 0.000 2.529 34 N HA 0.299 5.039 4.740 0.000 0.000 0.278 34 N C -1.167 174.366 175.510 0.039 0.000 1.146 34 N CA -0.273 52.796 53.050 0.031 0.000 0.980 34 N CB 1.111 39.608 38.487 0.017 0.000 1.124 34 N HN 1.012 nan 8.380 nan 0.000 0.458 35 D N 0.190 120.618 120.400 0.046 0.000 2.583 35 D HA 0.224 4.864 4.640 0.000 0.000 0.248 35 D C -0.609 175.715 176.300 0.039 0.000 1.209 35 D CA -0.599 53.438 54.000 0.062 0.000 0.848 35 D CB 0.864 41.723 40.800 0.098 0.000 1.431 35 D HN 0.199 nan 8.370 nan 0.000 0.436 36 D N -0.669 119.749 120.400 0.030 0.000 2.348 36 D HA -0.006 4.634 4.640 0.000 0.000 0.211 36 D C 0.531 176.695 176.300 -0.226 0.000 0.998 36 D CA 0.803 54.742 54.000 -0.102 0.000 0.873 36 D CB 0.078 40.776 40.800 -0.170 0.000 0.925 36 D HN 0.425 nan 8.370 nan 0.000 0.524 37 Y N 0.515 120.824 120.300 0.014 0.000 2.481 37 Y HA 0.118 4.668 4.550 0.000 0.000 0.258 37 Y C 0.903 176.804 175.900 0.001 0.000 1.103 37 Y CA 0.247 58.356 58.100 0.016 0.000 1.287 37 Y CB 0.528 39.003 38.460 0.026 0.000 1.108 37 Y HN -0.277 nan 8.280 nan 0.000 0.529 38 T N 4.652 119.260 114.554 0.089 0.000 2.832 38 T HA 0.167 4.517 4.350 0.000 0.000 0.296 38 T C -2.360 172.300 174.700 -0.067 0.000 0.968 38 T CA -1.276 60.792 62.100 -0.053 0.000 1.107 38 T CB 0.826 69.702 68.868 0.013 0.000 0.916 38 T HN -0.028 nan 8.240 nan 0.000 0.517 39 P HA 0.198 nan 4.420 nan 0.000 0.275 39 P C 0.777 178.092 177.300 0.025 0.000 1.227 39 P CA -0.394 62.686 63.100 -0.034 0.000 0.781 39 P CB 0.775 32.462 31.700 -0.020 0.000 0.906 40 M N 0.808 120.424 119.600 0.026 0.000 2.202 40 M HA -0.192 4.288 4.480 0.000 0.000 0.262 40 M C 2.006 178.336 176.300 0.049 0.000 1.063 40 M CA 1.895 57.214 55.300 0.032 0.000 1.097 40 M CB -0.602 32.008 32.600 0.017 0.000 1.382 40 M HN 0.509 nan 8.290 nan 0.000 0.413 41 E N 0.129 120.367 120.200 0.064 0.000 2.110 41 E HA -0.213 4.137 4.350 0.000 0.000 0.193 41 E C 1.788 178.460 176.600 0.120 0.000 0.988 41 E CA 1.211 57.660 56.400 0.082 0.000 0.804 41 E CB -0.034 29.722 29.700 0.093 0.000 0.745 41 E HN 0.434 nan 8.360 nan 0.000 0.458 42 F N 0.427 120.370 119.950 -0.011 0.000 2.146 42 F HA -0.169 4.358 4.527 0.000 0.000 0.298 42 F C 2.000 177.851 175.800 0.084 0.000 1.096 42 F CA 0.943 58.954 58.000 0.018 0.000 1.275 42 F CB -0.276 38.622 39.000 -0.171 0.000 1.008 42 F HN -0.142 nan 8.300 nan 0.000 0.480 43 V N 0.884 120.824 119.914 0.044 0.000 2.332 43 V HA -0.340 3.780 4.120 0.000 0.000 0.248 43 V C 2.472 178.545 176.094 -0.036 0.000 1.055 43 V CA 2.179 64.477 62.300 -0.004 0.000 1.038 43 V CB -0.738 31.105 31.823 0.034 0.000 0.651 43 V HN 0.358 nan 8.190 nan 0.000 0.450 44 I N 0.440 121.002 120.570 -0.014 0.000 2.226 44 I HA -0.243 3.927 4.170 0.000 0.000 0.245 44 I C 2.456 178.573 176.117 0.001 0.000 1.100 44 I CA 1.941 63.241 61.300 0.001 0.000 1.374 44 I CB -0.491 37.516 38.000 0.012 0.000 1.057 44 I HN 0.402 nan 8.210 nan 0.000 0.413 45 D N 1.013 121.387 120.400 -0.044 0.000 2.104 45 D HA -0.160 4.480 4.640 0.000 0.000 0.194 45 D C 2.167 178.441 176.300 -0.042 0.000 0.994 45 D CA 1.514 55.484 54.000 -0.049 0.000 0.830 45 D CB -0.114 40.636 40.800 -0.084 0.000 0.959 45 D HN 0.107 nan 8.370 nan 0.000 0.452 46 V N 0.778 120.645 119.914 -0.077 0.000 2.287 46 V HA -0.221 3.899 4.120 0.000 0.000 0.248 46 V C 2.674 178.981 176.094 0.356 0.000 1.053 46 V CA 1.092 63.496 62.300 0.175 0.000 1.027 46 V CB -0.474 31.422 31.823 0.123 0.000 0.646 46 V HN 0.329 nan 8.190 nan 0.000 0.447 47 L N -0.323 121.044 121.223 0.239 0.000 2.079 47 L HA -0.207 4.133 4.340 0.000 0.000 0.210 47 L C 2.527 179.630 176.870 0.388 0.000 1.081 47 L CA 1.976 57.029 54.840 0.355 0.000 0.752 47 L CB -1.376 40.791 42.059 0.180 0.000 0.896 47 L HN 0.504 nan 8.230 nan 0.000 0.433 48 Q N -0.627 119.286 119.800 0.188 0.000 2.062 48 Q HA -0.205 4.135 4.340 0.000 0.000 0.196 48 Q C 2.224 178.201 176.000 -0.039 0.000 0.967 48 Q CA 1.248 57.106 55.803 0.092 0.000 0.832 48 Q CB 0.021 28.782 28.738 0.038 0.000 0.899 48 Q HN 0.378 nan 8.270 nan 0.000 0.442 49 K N 0.116 120.414 120.400 -0.169 0.000 2.057 49 K HA -0.097 4.223 4.320 0.000 0.000 0.206 49 K C 1.293 177.453 176.600 -0.733 0.000 1.050 49 K CA 1.220 57.189 56.287 -0.530 0.000 0.935 49 K CB 0.122 32.109 32.500 -0.855 0.000 0.715 49 K HN 0.077 nan 8.250 nan 0.000 0.439 50 F N -1.568 118.322 119.950 -0.100 0.000 2.717 50 F HA 0.196 4.723 4.527 0.000 0.000 0.295 50 F C 0.733 176.248 175.800 -0.475 0.000 1.117 50 F CA -0.211 57.612 58.000 -0.294 0.000 1.361 50 F CB 0.554 39.330 39.000 -0.374 0.000 1.112 50 F HN -0.094 nan 8.300 nan 0.000 0.594 51 F N -0.771 119.205 119.950 0.043 0.000 2.688 51 F HA 0.252 4.779 4.527 0.000 0.000 0.310 51 F C 1.129 176.706 175.800 -0.373 0.000 1.098 51 F CA -0.517 57.432 58.000 -0.084 0.000 1.228 51 F CB -0.309 38.717 39.000 0.044 0.000 1.042 51 F HN -0.239 nan 8.300 nan 0.000 0.557 52 S N -0.166 115.478 115.700 -0.094 0.000 3.587 52 S HA -0.273 4.197 4.470 0.000 0.000 0.337 52 S C -0.159 174.372 174.600 -0.115 0.000 1.119 52 S CA 0.375 58.502 58.200 -0.121 0.000 0.976 52 S CB -2.347 60.775 63.200 -0.131 0.000 0.922 52 S HN 0.464 nan 8.310 nan 0.000 0.503 53 Y N 1.934 122.294 120.300 0.100 0.000 2.301 53 Y HA 0.382 4.932 4.550 0.000 0.000 0.325 53 Y C 0.993 176.913 175.900 0.033 0.000 1.203 53 Y CA -0.796 57.344 58.100 0.067 0.000 1.255 53 Y CB 0.670 39.170 38.460 0.067 0.000 1.232 53 Y HN 0.331 nan 8.280 nan 0.000 0.501 54 D N -0.526 120.003 120.400 0.214 0.000 2.433 54 D HA 0.027 4.667 4.640 0.000 0.000 0.255 54 D C 0.902 177.256 176.300 0.091 0.000 1.226 54 D CA -0.460 53.606 54.000 0.110 0.000 1.015 54 D CB 0.380 41.226 40.800 0.077 0.000 1.091 54 D HN 0.272 nan 8.370 nan 0.000 0.527 55 V N 0.410 120.355 119.914 0.051 0.000 2.287 55 V HA -0.263 3.857 4.120 0.000 0.000 0.248 55 V C 2.334 178.435 176.094 0.012 0.000 1.053 55 V CA 2.264 64.583 62.300 0.031 0.000 1.027 55 V CB -0.967 30.869 31.823 0.021 0.000 0.646 55 V HN 0.562 nan 8.190 nan 0.000 0.447 56 E N -0.174 120.031 120.200 0.009 0.000 2.077 56 E HA -0.253 4.097 4.350 0.000 0.000 0.193 56 E C 2.422 179.000 176.600 -0.036 0.000 0.989 56 E CA 1.344 57.738 56.400 -0.011 0.000 0.800 56 E CB -0.177 29.520 29.700 -0.004 0.000 0.746 56 E HN 0.408 nan 8.360 nan 0.000 0.452 57 R N 0.544 121.026 120.500 -0.031 0.000 2.115 57 R HA -0.035 4.305 4.340 0.000 0.000 0.226 57 R C 2.110 178.271 176.300 -0.232 0.000 1.100 57 R CA 1.154 57.188 56.100 -0.111 0.000 0.980 57 R CB -0.131 30.146 30.300 -0.039 0.000 0.875 57 R HN 0.141 nan 8.270 nan 0.000 0.445 58 A N -0.699 122.046 122.820 -0.126 0.000 1.930 58 A HA -0.098 4.222 4.320 0.000 0.000 0.217 58 A C 2.062 179.580 177.584 -0.110 0.000 1.175 58 A CA 1.860 53.822 52.037 -0.126 0.000 0.627 58 A CB -0.757 18.258 19.000 0.025 0.000 0.815 58 A HN 0.395 nan 8.150 nan 0.000 0.443 59 T N 0.537 115.049 114.554 -0.070 0.000 2.746 59 T HA -0.192 4.158 4.350 0.000 0.000 0.267 59 T C 2.102 176.757 174.700 -0.075 0.000 1.039 59 T CA 1.707 63.773 62.100 -0.056 0.000 1.142 59 T CB -0.329 68.517 68.868 -0.036 0.000 0.866 59 T HN 0.847 nan 8.240 nan 0.000 0.444 60 Q N 0.235 119.978 119.800 -0.095 0.000 2.297 60 Q HA -0.002 4.338 4.340 0.000 0.000 0.204 60 Q C 2.084 178.017 176.000 -0.112 0.000 0.962 60 Q CA 0.865 56.610 55.803 -0.096 0.000 0.879 60 Q CB -0.317 28.365 28.738 -0.093 0.000 0.947 60 Q HN 0.302 nan 8.270 nan 0.000 0.462 61 L N 0.909 122.034 121.223 -0.165 0.000 2.131 61 L HA -0.013 4.327 4.340 0.000 0.000 0.206 61 L C 2.377 179.180 176.870 -0.113 0.000 1.087 61 L CA 1.755 56.487 54.840 -0.180 0.000 0.767 61 L CB -0.533 41.331 42.059 -0.325 0.000 0.917 61 L HN 0.546 nan 8.230 nan 0.000 0.441 62 M N -2.120 117.424 119.600 -0.093 0.000 2.175 62 M HA -0.135 4.345 4.480 0.000 0.000 0.264 62 M C 1.952 178.238 176.300 -0.023 0.000 1.063 62 M CA 1.938 57.208 55.300 -0.049 0.000 1.119 62 M CB -1.095 31.485 32.600 -0.033 0.000 1.377 62 M HN 0.076 nan 8.290 nan 0.000 0.415 63 L N 0.676 121.881 121.223 -0.030 0.000 2.017 63 L HA -0.113 4.227 4.340 0.000 0.000 0.208 63 L C 2.946 179.836 176.870 0.033 0.000 1.073 63 L CA 1.303 56.137 54.840 -0.010 0.000 0.745 63 L CB -1.205 40.829 42.059 -0.043 0.000 0.894 63 L HN 0.568 nan 8.230 nan 0.000 0.432 64 A N -0.486 122.343 122.820 0.015 0.000 1.972 64 A HA -0.139 4.181 4.320 0.000 0.000 0.219 64 A C 2.321 179.944 177.584 0.064 0.000 1.169 64 A CA 1.695 53.769 52.037 0.062 0.000 0.635 64 A CB -0.732 18.274 19.000 0.011 0.000 0.810 64 A HN 0.219 nan 8.150 nan 0.000 0.446 65 V N -0.400 119.527 119.914 0.021 0.000 2.358 65 V HA -0.204 3.916 4.120 0.000 0.000 0.246 65 V C 3.011 179.124 176.094 0.032 0.000 1.047 65 V CA 1.893 64.201 62.300 0.014 0.000 1.035 65 V CB -1.085 30.736 31.823 -0.003 0.000 0.658 65 V HN 0.605 nan 8.190 nan 0.000 0.452 66 A N -1.263 121.586 122.820 0.048 0.000 1.929 66 A HA -0.194 4.126 4.320 0.000 0.000 0.216 66 A C 2.148 179.789 177.584 0.095 0.000 1.176 66 A CA 1.703 53.773 52.037 0.056 0.000 0.628 66 A CB -0.607 18.423 19.000 0.049 0.000 0.816 66 A HN 0.591 nan 8.150 nan 0.000 0.444 67 Y N 0.471 120.758 120.300 -0.021 0.000 2.130 67 Y HA -0.106 4.444 4.550 0.000 0.000 0.287 67 Y C 2.280 178.170 175.900 -0.016 0.000 1.124 67 Y CA 2.154 60.242 58.100 -0.019 0.000 1.118 67 Y CB -0.402 38.045 38.460 -0.022 0.000 0.994 67 Y HN 0.394 nan 8.280 nan 0.000 0.497 68 Q N -0.822 118.946 119.800 -0.053 0.000 2.451 68 Q HA 0.179 4.519 4.340 0.000 0.000 0.206 68 Q C 1.533 177.480 176.000 -0.089 0.000 0.947 68 Q CA 0.625 56.342 55.803 -0.143 0.000 0.937 68 Q CB 0.370 29.086 28.738 -0.037 0.000 1.025 68 Q HN 0.762 nan 8.270 nan 0.000 0.511 69 G N 1.745 110.516 108.800 -0.047 0.000 2.268 69 G HA2 -0.304 3.656 3.960 0.000 0.000 0.240 69 G HA3 -0.304 3.656 3.960 0.000 0.000 0.240 69 G C 0.099 174.994 174.900 -0.007 0.000 1.010 69 G CA 0.431 45.514 45.100 -0.029 0.000 0.618 69 G HN 0.362 nan 8.290 nan 0.000 0.516 70 K N -1.375 119.021 120.400 -0.006 0.000 2.660 70 K HA 0.759 5.079 4.320 0.000 0.000 0.285 70 K C -1.111 175.489 176.600 -0.000 0.000 0.997 70 K CA -0.424 55.865 56.287 0.003 0.000 0.861 70 K CB 1.167 33.671 32.500 0.008 0.000 1.469 70 K HN 1.674 nan 8.250 nan 0.000 0.395 71 A N 1.939 124.756 122.820 -0.005 0.000 2.547 71 A HA 0.573 4.893 4.320 0.000 0.000 0.297 71 A C -1.066 176.511 177.584 -0.012 0.000 1.056 71 A CA -0.981 51.048 52.037 -0.013 0.000 0.688 71 A CB 1.009 19.990 19.000 -0.031 0.000 1.282 71 A HN 0.659 nan 8.150 nan 0.000 0.400 72 I N 1.660 122.231 120.570 0.000 0.000 2.517 72 I HA 0.058 4.228 4.170 0.000 0.000 0.285 72 I C 0.548 176.671 176.117 0.011 0.000 1.106 72 I CA -0.191 61.125 61.300 0.027 0.000 1.402 72 I CB 0.875 38.895 38.000 0.035 0.000 1.399 72 I HN 0.724 nan 8.210 nan 0.000 0.535 73 C N 4.637 123.951 119.300 0.023 0.000 2.926 73 C HA 0.460 4.920 4.460 0.000 0.000 0.272 73 C C 1.032 176.179 174.990 0.262 0.000 1.249 73 C CA -0.184 58.819 59.018 -0.025 0.000 1.691 73 C CB -0.990 26.464 27.740 -0.477 0.000 1.983 73 C HN 0.975 nan 8.230 nan 0.000 0.615 74 G N -0.547 108.429 108.800 0.294 0.000 2.355 74 G HA2 0.474 4.434 3.960 0.000 0.000 0.296 74 G HA3 0.474 4.434 3.960 0.000 0.000 0.296 74 G C -1.981 172.915 174.900 -0.006 0.000 1.507 74 G CA -0.226 44.980 45.100 0.177 0.000 0.823 74 G HN -0.101 nan 8.290 nan 0.000 0.569 75 V N 0.897 120.538 119.914 -0.454 0.000 2.443 75 V HA 0.771 4.891 4.120 0.000 0.000 0.293 75 V C -0.866 174.907 176.094 -0.535 0.000 1.021 75 V CA -0.467 61.680 62.300 -0.256 0.000 0.848 75 V CB 0.613 32.359 31.823 -0.128 0.000 0.998 75 V HN 0.607 nan 8.190 nan 0.000 0.424 76 F N 0.875 120.897 119.950 0.120 0.000 2.691 76 F HA 0.680 5.207 4.527 0.000 0.000 0.334 76 F C 0.835 176.699 175.800 0.105 0.000 1.107 76 F CA -0.981 57.071 58.000 0.086 0.000 0.991 76 F CB 1.390 40.423 39.000 0.055 0.000 1.400 76 F HN 0.471 nan 8.300 nan 0.000 0.503 77 T N -1.095 113.628 114.554 0.282 0.000 2.898 77 T HA 0.418 4.768 4.350 0.000 0.000 0.301 77 T C 1.093 175.875 174.700 0.136 0.000 1.049 77 T CA -0.143 62.067 62.100 0.183 0.000 1.095 77 T CB 1.232 70.167 68.868 0.112 0.000 0.976 77 T HN 0.791 nan 8.240 nan 0.000 0.539 78 A N 0.896 123.767 122.820 0.085 0.000 1.903 78 A HA -0.199 4.121 4.320 0.000 0.000 0.219 78 A C 2.308 179.776 177.584 -0.192 0.000 1.191 78 A CA 2.215 54.124 52.037 -0.214 0.000 0.638 78 A CB -1.262 17.612 19.000 -0.210 0.000 0.823 78 A HN 1.058 nan 8.150 nan 0.000 0.451 79 E N -0.508 119.640 120.200 -0.086 0.000 2.058 79 E HA -0.166 4.184 4.350 0.000 0.000 0.194 79 E C 1.943 178.491 176.600 -0.087 0.000 0.997 79 E CA 1.737 58.090 56.400 -0.079 0.000 0.801 79 E CB -0.160 29.517 29.700 -0.038 0.000 0.746 79 E HN 0.357 nan 8.360 nan 0.000 0.450 80 V N 1.087 120.967 119.914 -0.056 0.000 2.358 80 V HA -0.238 3.882 4.120 0.000 0.000 0.246 80 V C 2.446 178.418 176.094 -0.203 0.000 1.047 80 V CA 1.704 63.941 62.300 -0.105 0.000 1.035 80 V CB -0.791 31.016 31.823 -0.026 0.000 0.658 80 V HN 0.436 nan 8.190 nan 0.000 0.452 81 A N -0.111 122.635 122.820 -0.123 0.000 1.883 81 A HA -0.312 4.008 4.320 0.000 0.000 0.217 81 A C 2.301 179.790 177.584 -0.159 0.000 1.186 81 A CA 2.200 54.162 52.037 -0.125 0.000 0.624 81 A CB -0.593 18.436 19.000 0.048 0.000 0.822 81 A HN 0.653 nan 8.150 nan 0.000 0.444 82 E N -0.783 119.312 120.200 -0.175 0.000 2.058 82 E HA -0.192 4.158 4.350 0.000 0.000 0.194 82 E C 1.938 178.458 176.600 -0.133 0.000 0.997 82 E CA 1.830 58.138 56.400 -0.154 0.000 0.801 82 E CB -0.220 29.384 29.700 -0.159 0.000 0.746 82 E HN 0.558 nan 8.360 nan 0.000 0.450 83 T N 0.674 115.141 114.554 -0.144 0.000 2.777 83 T HA -0.129 4.221 4.350 0.000 0.000 0.266 83 T C 1.804 176.398 174.700 -0.177 0.000 1.040 83 T CA 1.396 63.413 62.100 -0.137 0.000 1.141 83 T CB -0.171 68.622 68.868 -0.125 0.000 0.868 83 T HN 0.154 nan 8.240 nan 0.000 0.444 84 K N 0.765 121.013 120.400 -0.252 0.000 2.032 84 K HA -0.088 4.232 4.320 0.000 0.000 0.209 84 K C 2.199 178.645 176.600 -0.257 0.000 1.048 84 K CA 1.057 57.142 56.287 -0.338 0.000 0.927 84 K CB -0.374 31.786 32.500 -0.567 0.000 0.712 84 K HN 0.097 nan 8.250 nan 0.000 0.441 85 V N 1.087 120.904 119.914 -0.161 0.000 2.343 85 V HA -0.267 3.853 4.120 0.000 0.000 0.247 85 V C 2.355 178.392 176.094 -0.094 0.000 1.051 85 V CA 2.046 64.298 62.300 -0.080 0.000 1.036 85 V CB -0.668 31.139 31.823 -0.027 0.000 0.654 85 V HN 0.512 nan 8.190 nan 0.000 0.451 86 A N -0.822 121.938 122.820 -0.100 0.000 1.933 86 A HA -0.211 4.109 4.320 0.000 0.000 0.218 86 A C 2.223 179.745 177.584 -0.103 0.000 1.175 86 A CA 2.101 54.090 52.037 -0.080 0.000 0.628 86 A CB -0.420 18.540 19.000 -0.067 0.000 0.814 86 A HN 0.514 nan 8.150 nan 0.000 0.444 87 M N -1.036 118.463 119.600 -0.168 0.000 2.123 87 M HA -0.100 4.380 4.480 0.000 0.000 0.263 87 M C 2.132 178.193 176.300 -0.397 0.000 1.069 87 M CA 1.281 56.446 55.300 -0.224 0.000 1.133 87 M CB -0.454 32.006 32.600 -0.233 0.000 1.356 87 M HN 0.225 nan 8.290 nan 0.000 0.415 88 V N 1.173 120.769 119.914 -0.531 0.000 2.287 88 V HA -0.287 3.833 4.120 0.000 0.000 0.248 88 V C 2.062 178.089 176.094 -0.112 0.000 1.053 88 V CA 1.786 63.769 62.300 -0.528 0.000 1.027 88 V CB -0.875 30.780 31.823 -0.280 0.000 0.646 88 V HN 0.491 nan 8.190 nan 0.000 0.447 89 N N -0.076 118.596 118.700 -0.048 0.000 2.223 89 N HA -0.178 4.562 4.740 0.000 0.000 0.185 89 N C 1.889 177.432 175.510 0.055 0.000 1.016 89 N CA 1.281 54.351 53.050 0.034 0.000 0.863 89 N CB -0.227 38.270 38.487 0.017 0.000 0.983 89 N HN 0.518 nan 8.380 nan 0.000 0.429 90 K N -0.156 120.262 120.400 0.031 0.000 2.097 90 K HA -0.153 4.167 4.320 0.000 0.000 0.205 90 K C 1.968 178.656 176.600 0.148 0.000 1.050 90 K CA 0.775 57.099 56.287 0.063 0.000 0.938 90 K CB -0.113 32.413 32.500 0.042 0.000 0.718 90 K HN 0.080 nan 8.250 nan 0.000 0.442 91 Y N 0.987 121.313 120.300 0.043 0.000 2.163 91 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 91 Y C 2.041 178.115 175.900 0.289 0.000 1.136 91 Y CA 1.416 59.629 58.100 0.188 0.000 1.147 91 Y CB -0.589 38.005 38.460 0.223 0.000 0.987 91 Y HN 0.137 nan 8.280 nan 0.000 0.509 92 A N 0.529 123.565 122.820 0.360 0.000 1.883 92 A HA -0.258 4.062 4.320 0.000 0.000 0.217 92 A C 2.404 179.994 177.584 0.011 0.000 1.186 92 A CA 2.094 54.301 52.037 0.283 0.000 0.624 92 A CB -0.905 18.292 19.000 0.330 0.000 0.822 92 A HN 0.529 nan 8.150 nan 0.000 0.444 93 R N -0.155 120.361 120.500 0.027 0.000 2.096 93 R HA -0.158 4.182 4.340 0.000 0.000 0.235 93 R C 1.947 178.196 176.300 -0.085 0.000 1.127 93 R CA 1.782 57.862 56.100 -0.033 0.000 0.968 93 R CB -0.274 30.023 30.300 -0.004 0.000 0.861 93 R HN 0.690 nan 8.270 nan 0.000 0.440 94 E N -0.280 119.882 120.200 -0.062 0.000 2.204 94 E HA -0.096 4.254 4.350 0.000 0.000 0.194 94 E C 0.742 177.233 176.600 -0.181 0.000 0.989 94 E CA 0.665 57.015 56.400 -0.083 0.000 0.824 94 E CB 0.069 29.759 29.700 -0.017 0.000 0.756 94 E HN 0.408 nan 8.360 nan 0.000 0.477 95 N N 1.046 119.567 118.700 -0.298 0.000 2.276 95 N HA -0.022 4.718 4.740 0.000 0.000 0.212 95 N C -0.609 174.458 175.510 -0.738 0.000 1.127 95 N CA 0.208 52.969 53.050 -0.481 0.000 0.834 95 N CB 0.700 38.848 38.487 -0.565 0.000 1.014 95 N HN 0.051 nan 8.380 nan 0.000 0.491 96 E N 0.706 120.623 120.200 -0.472 0.000 2.476 96 E HA -0.201 4.149 4.350 0.000 0.000 0.251 96 E C -0.581 175.734 176.600 -0.476 0.000 1.130 96 E CA 1.008 57.162 56.400 -0.410 0.000 0.736 96 E CB -1.673 27.823 29.700 -0.340 0.000 1.298 96 E HN 0.529 nan 8.360 nan 0.000 0.400 97 H N -0.433 118.479 119.070 -0.264 0.000 2.573 97 H HA 0.267 4.823 4.556 0.000 0.000 0.351 97 H C -1.464 173.806 175.328 -0.097 0.000 1.163 97 H CA -1.957 53.954 56.048 -0.228 0.000 1.205 97 H CB 1.478 30.969 29.762 -0.451 0.000 1.605 97 H HN -0.131 nan 8.280 nan 0.000 0.525 98 P HA 0.038 nan 4.420 nan 0.000 0.262 98 P C 0.435 177.802 177.300 0.112 0.000 1.304 98 P CA -0.021 63.128 63.100 0.083 0.000 0.859 98 P CB 0.697 32.440 31.700 0.071 0.000 1.310 99 L N 1.816 123.135 121.223 0.161 0.000 2.852 99 L HA -0.031 4.309 4.340 0.000 0.000 0.281 99 L C 0.188 177.146 176.870 0.146 0.000 1.110 99 L CA 0.586 55.538 54.840 0.185 0.000 1.030 99 L CB -0.026 42.226 42.059 0.322 0.000 1.405 99 L HN 0.038 nan 8.230 nan 0.000 0.464 100 L N 6.943 128.231 121.223 0.107 0.000 2.264 100 L HA 0.238 4.578 4.340 0.000 0.000 0.289 100 L C -0.419 176.500 176.870 0.082 0.000 1.044 100 L CA -0.053 54.837 54.840 0.084 0.000 0.807 100 L CB 1.291 43.389 42.059 0.065 0.000 1.192 100 L HN 0.725 nan 8.230 nan 0.000 0.425 101 C N 5.597 124.946 119.300 0.082 0.000 2.355 101 C HA 0.852 5.312 4.460 0.000 0.000 0.332 101 C C 0.564 175.600 174.990 0.077 0.000 1.255 101 C CA 0.004 59.075 59.018 0.088 0.000 1.792 101 C CB 0.789 28.590 27.740 0.101 0.000 2.300 101 C HN 1.001 nan 8.230 nan 0.000 0.515 102 T N 4.520 119.127 114.554 0.088 0.000 2.831 102 T HA 0.723 5.073 4.350 0.000 0.000 0.287 102 T C -0.768 174.004 174.700 0.120 0.000 1.070 102 T CA -0.806 61.346 62.100 0.087 0.000 1.010 102 T CB 1.372 70.285 68.868 0.076 0.000 1.264 102 T HN 1.152 nan 8.240 nan 0.000 0.532 103 L N -1.641 119.663 121.223 0.135 0.000 2.401 103 L HA 0.882 5.222 4.340 0.000 0.000 0.266 103 L C -1.290 175.720 176.870 0.234 0.000 0.991 103 L CA -0.895 54.070 54.840 0.208 0.000 0.818 103 L CB 2.372 44.561 42.059 0.216 0.000 1.321 103 L HN 0.773 nan 8.230 nan 0.000 0.413 104 E N 2.224 122.558 120.200 0.223 0.000 2.293 104 E HA 0.363 4.713 4.350 0.000 0.000 0.270 104 E C -1.306 175.236 176.600 -0.096 0.000 0.879 104 E CA -0.938 55.519 56.400 0.096 0.000 0.756 104 E CB 3.467 33.192 29.700 0.042 0.000 1.208 104 E HN 0.552 nan 8.360 nan 0.000 0.428 105 K N 1.180 121.359 120.400 -0.368 0.000 2.136 105 K HA 0.470 4.790 4.320 0.000 0.000 0.237 105 K C -0.094 176.279 176.600 -0.378 0.000 1.048 105 K CA 0.681 56.481 56.287 -0.810 0.000 0.880 105 K CB 0.529 32.642 32.500 -0.645 0.000 1.105 105 K HN 0.684 nan 8.250 nan 0.000 0.507 106 A N 0.000 122.617 122.820 -0.338 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 51.941 52.037 -0.161 0.000 0.836 106 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486