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 2xgl_1_A DATA FIRST_RESID 25 DATA SEQUENCE EDKGPAcYQV SDEQARTFVK NDYLQRMKRW DNDVQLLGTE IPKITWEKIE DATA SEQUENCE RSLTDVEDEK TLLVPFKAEG PDGKRMYYGM YHcEEGYVEY A 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.612 176.600 0.020 0.000 1.382 25 E CA 0.000 56.410 56.400 0.017 0.000 0.976 25 E CB 0.000 29.709 29.700 0.015 0.000 0.812 26 D N 0.600 121.008 120.400 0.012 0.000 2.317 26 D HA 0.285 4.907 4.640 -0.030 0.000 0.234 26 D C 0.062 176.369 176.300 0.012 0.000 1.112 26 D CA -0.321 53.684 54.000 0.007 0.000 0.840 26 D CB 1.843 42.637 40.800 -0.010 0.000 1.078 26 D HN 0.262 nan 8.370 nan 0.000 0.486 27 K N 1.585 122.001 120.400 0.027 0.000 2.665 27 K HA 0.271 4.573 4.320 -0.030 0.000 0.214 27 K C -0.101 176.517 176.600 0.030 0.000 1.032 27 K CA -0.208 56.105 56.287 0.042 0.000 1.198 27 K CB -0.227 32.318 32.500 0.075 0.000 0.941 27 K HN 0.594 nan 8.250 nan 0.000 0.491 28 G N 1.531 110.326 108.800 -0.009 0.000 2.411 28 G HA2 0.139 4.082 3.960 -0.030 0.000 0.295 28 G HA3 0.139 4.082 3.960 -0.030 0.000 0.295 28 G C -3.314 171.530 174.900 -0.092 0.000 1.542 28 G CA -0.971 44.098 45.100 -0.052 0.000 0.814 28 G HN -0.108 nan 8.290 nan 0.000 0.557 29 P HA 0.509 nan 4.420 nan 0.000 0.276 29 P C 0.172 177.352 177.300 -0.200 0.000 1.261 29 P CA -0.073 62.933 63.100 -0.156 0.000 0.800 29 P CB 1.204 32.804 31.700 -0.166 0.000 1.066 30 A N 0.667 123.360 122.820 -0.211 0.000 2.425 30 A HA 0.134 4.437 4.320 -0.030 0.000 0.249 30 A C 1.698 179.145 177.584 -0.229 0.000 1.084 30 A CA -0.423 51.511 52.037 -0.172 0.000 0.781 30 A CB -0.819 18.147 19.000 -0.057 0.000 1.019 30 A HN 0.672 nan 8.150 nan 0.000 0.490 31 c N 0.630 119.140 118.600 -0.150 0.000 2.403 31 c HA -0.189 4.363 4.570 -0.030 0.000 0.279 31 c C 2.233 176.285 174.090 -0.064 0.000 1.269 31 c CA 1.506 57.741 56.329 -0.155 0.000 1.774 31 c CB -1.977 40.448 42.510 -0.143 0.000 1.993 31 c HN 0.993 nan 8.230 nan 0.000 0.496 32 Y N 0.995 121.239 120.300 -0.094 0.000 2.574 32 Y HA -0.054 4.478 4.550 -0.031 0.000 0.294 32 Y C 2.082 177.947 175.900 -0.057 0.000 1.142 32 Y CA 0.892 58.952 58.100 -0.066 0.000 1.314 32 Y CB -1.014 37.413 38.460 -0.055 0.000 0.991 32 Y HN 0.381 nan 8.280 nan 0.000 0.555 33 Q N 0.553 120.032 119.800 -0.535 0.000 2.398 33 Q HA 0.154 4.476 4.340 -0.030 0.000 0.204 33 Q C -0.135 175.744 176.000 -0.201 0.000 0.932 33 Q CA 0.126 55.679 55.803 -0.416 0.000 0.916 33 Q CB 0.659 29.116 28.738 -0.469 0.000 1.024 33 Q HN 0.294 nan 8.270 nan 0.000 0.504 34 V N 2.459 122.279 119.914 -0.156 0.000 2.406 34 V HA 0.103 4.205 4.120 -0.030 0.000 0.272 34 V C 0.429 176.491 176.094 -0.053 0.000 1.043 34 V CA -0.539 61.709 62.300 -0.087 0.000 0.915 34 V CB 1.214 32.993 31.823 -0.073 0.000 0.988 34 V HN 0.234 nan 8.190 nan 0.000 0.466 35 S N 2.877 118.551 115.700 -0.045 0.000 2.600 35 S HA 0.117 4.569 4.470 -0.030 0.000 0.265 35 S C 0.821 175.391 174.600 -0.050 0.000 1.325 35 S CA -0.437 57.738 58.200 -0.042 0.000 1.002 35 S CB 0.847 64.021 63.200 -0.043 0.000 0.921 35 S HN 0.671 nan 8.310 nan 0.000 0.554 36 D N 0.845 121.208 120.400 -0.062 0.000 2.123 36 D HA -0.136 4.486 4.640 -0.030 0.000 0.196 36 D C 1.740 177.938 176.300 -0.170 0.000 0.992 36 D CA 1.786 55.725 54.000 -0.101 0.000 0.833 36 D CB -0.407 40.337 40.800 -0.093 0.000 0.954 36 D HN 0.882 nan 8.370 nan 0.000 0.455 37 E N 0.391 120.506 120.200 -0.142 0.000 2.077 37 E HA -0.199 4.133 4.350 -0.030 0.000 0.193 37 E C 1.990 178.503 176.600 -0.146 0.000 0.989 37 E CA 0.987 57.288 56.400 -0.165 0.000 0.800 37 E CB 0.112 29.751 29.700 -0.103 0.000 0.746 37 E HN 0.318 nan 8.360 nan 0.000 0.452 38 Q N -0.249 119.501 119.800 -0.084 0.000 2.119 38 Q HA -0.113 4.209 4.340 -0.030 0.000 0.201 38 Q C 2.181 178.159 176.000 -0.037 0.000 0.972 38 Q CA 1.157 56.937 55.803 -0.037 0.000 0.847 38 Q CB -0.088 28.648 28.738 -0.003 0.000 0.903 38 Q HN 0.321 nan 8.270 nan 0.000 0.433 39 A N 1.421 124.208 122.820 -0.055 0.000 1.877 39 A HA -0.191 4.111 4.320 -0.030 0.000 0.216 39 A C 2.016 179.477 177.584 -0.204 0.000 1.186 39 A CA 1.324 53.332 52.037 -0.048 0.000 0.620 39 A CB -0.351 18.656 19.000 0.011 0.000 0.822 39 A HN 0.191 nan 8.150 nan 0.000 0.443 40 R N -1.001 119.269 120.500 -0.382 0.000 2.115 40 R HA -0.056 4.266 4.340 -0.030 0.000 0.230 40 R C 2.167 178.242 176.300 -0.375 0.000 1.111 40 R CA 1.655 57.300 56.100 -0.759 0.000 0.976 40 R CB -0.579 28.874 30.300 -1.412 0.000 0.870 40 R HN 0.513 nan 8.270 nan 0.000 0.445 41 T N 0.578 115.012 114.554 -0.200 0.000 2.821 41 T HA -0.133 4.200 4.350 -0.030 0.000 0.267 41 T C 1.301 175.979 174.700 -0.038 0.000 1.046 41 T CA 1.119 63.178 62.100 -0.068 0.000 1.139 41 T CB -0.201 68.644 68.868 -0.039 0.000 0.871 41 T HN 0.169 nan 8.240 nan 0.000 0.454 42 F N 1.269 121.086 119.950 -0.222 0.000 2.149 42 F HA -0.027 4.480 4.527 -0.032 0.000 0.294 42 F C 2.276 177.939 175.800 -0.229 0.000 1.095 42 F CA 0.727 58.560 58.000 -0.279 0.000 1.276 42 F CB -0.283 38.379 39.000 -0.564 0.000 1.023 42 F HN -0.137 nan 8.300 nan 0.000 0.480 43 V N 0.845 120.770 119.914 0.018 0.000 2.343 43 V HA -0.325 3.777 4.120 -0.030 0.000 0.247 43 V C 2.370 178.521 176.094 0.096 0.000 1.051 43 V CA 2.288 64.649 62.300 0.103 0.000 1.036 43 V CB -0.744 31.165 31.823 0.144 0.000 0.654 43 V HN 0.304 nan 8.190 nan 0.000 0.451 44 K N 0.773 121.239 120.400 0.110 0.000 2.002 44 K HA -0.253 4.049 4.320 -0.030 0.000 0.209 44 K C 2.218 178.814 176.600 -0.007 0.000 1.048 44 K CA 2.038 58.374 56.287 0.081 0.000 0.930 44 K CB -0.447 32.188 32.500 0.224 0.000 0.714 44 K HN 0.491 nan 8.250 nan 0.000 0.438 45 N N 0.849 119.505 118.700 -0.073 0.000 2.104 45 N HA -0.238 4.484 4.740 -0.030 0.000 0.190 45 N C 1.518 176.920 175.510 -0.180 0.000 1.024 45 N CA 2.163 55.125 53.050 -0.146 0.000 0.853 45 N CB -0.270 38.092 38.487 -0.209 0.000 1.008 45 N HN 0.359 nan 8.380 nan 0.000 0.424 46 D N -0.914 119.371 120.400 -0.192 0.000 2.097 46 D HA -0.197 4.425 4.640 -0.030 0.000 0.197 46 D C 2.112 178.384 176.300 -0.047 0.000 0.984 46 D CA 0.991 54.915 54.000 -0.127 0.000 0.826 46 D CB -0.314 40.459 40.800 -0.046 0.000 0.973 46 D HN 0.347 nan 8.370 nan 0.000 0.460 47 Y N 0.885 121.139 120.300 -0.075 0.000 2.128 47 Y HA -0.126 4.404 4.550 -0.034 0.000 0.284 47 Y C 1.845 177.525 175.900 -0.367 0.000 1.154 47 Y CA 1.477 59.436 58.100 -0.236 0.000 1.149 47 Y CB -0.347 37.998 38.460 -0.192 0.000 0.976 47 Y HN 0.046 nan 8.280 nan 0.000 0.505 48 L N -0.053 120.971 121.223 -0.331 0.000 2.131 48 L HA -0.215 4.107 4.340 -0.030 0.000 0.210 48 L C 2.482 179.111 176.870 -0.401 0.000 1.092 48 L CA 1.516 56.119 54.840 -0.394 0.000 0.759 48 L CB -0.502 41.444 42.059 -0.188 0.000 0.903 48 L HN 0.269 nan 8.230 nan 0.000 0.435 49 Q N 0.366 119.960 119.800 -0.342 0.000 2.079 49 Q HA -0.151 4.172 4.340 -0.030 0.000 0.200 49 Q C 2.230 177.979 176.000 -0.419 0.000 0.974 49 Q CA 1.644 57.263 55.803 -0.306 0.000 0.840 49 Q CB 0.076 28.676 28.738 -0.231 0.000 0.898 49 Q HN 0.290 nan 8.270 nan 0.000 0.430 50 R N -1.164 118.970 120.500 -0.610 0.000 2.161 50 R HA 0.048 4.370 4.340 -0.030 0.000 0.213 50 R C 2.030 177.571 176.300 -1.265 0.000 1.055 50 R CA 0.826 56.386 56.100 -0.901 0.000 0.996 50 R CB -0.168 29.527 30.300 -1.009 0.000 0.901 50 R HN 0.243 nan 8.270 nan 0.000 0.456 51 M N 1.700 120.610 119.600 -1.149 0.000 2.144 51 M HA -0.205 4.257 4.480 -0.030 0.000 0.260 51 M C 1.442 177.489 176.300 -0.423 0.000 1.067 51 M CA 1.797 56.614 55.300 -0.804 0.000 1.095 51 M CB -0.013 32.108 32.600 -0.798 0.000 1.365 51 M HN -0.096 nan 8.290 nan 0.000 0.406 52 K N -0.882 119.293 120.400 -0.376 0.000 2.089 52 K HA -0.182 4.120 4.320 -0.030 0.000 0.210 52 K C 1.814 178.321 176.600 -0.156 0.000 1.048 52 K CA 1.414 57.570 56.287 -0.219 0.000 0.926 52 K CB -0.225 32.159 32.500 -0.194 0.000 0.714 52 K HN 0.270 nan 8.250 nan 0.000 0.448 53 R N -0.664 119.713 120.500 -0.205 0.000 2.280 53 R HA 0.019 4.341 4.340 -0.030 0.000 0.195 53 R C -0.062 176.303 176.300 0.107 0.000 0.935 53 R CA 0.273 56.332 56.100 -0.068 0.000 1.033 53 R CB 0.184 30.440 30.300 -0.073 0.000 0.964 53 R HN 0.190 nan 8.270 nan 0.000 0.489 54 W N 2.739 124.005 121.300 -0.057 0.000 2.422 54 W HA 0.161 4.820 4.660 -0.001 0.000 0.349 54 W C 0.429 176.936 176.519 -0.019 0.000 1.062 54 W CA -1.403 55.923 57.345 -0.031 0.000 1.497 54 W CB 0.175 29.613 29.460 -0.037 0.000 1.407 54 W HN -0.011 nan 8.180 nan 0.000 0.393 55 D N 1.005 121.521 120.400 0.194 0.000 2.097 55 D HA -0.225 4.397 4.640 -0.030 0.000 0.197 55 D C 1.842 178.197 176.300 0.092 0.000 0.984 55 D CA 1.504 55.569 54.000 0.107 0.000 0.826 55 D CB -0.360 40.484 40.800 0.073 0.000 0.973 55 D HN 0.277 nan 8.370 nan 0.000 0.460 56 N N 0.703 119.449 118.700 0.078 0.000 2.104 56 N HA -0.159 4.564 4.740 -0.030 0.000 0.190 56 N C 0.952 176.505 175.510 0.072 0.000 1.024 56 N CA 1.529 54.607 53.050 0.047 0.000 0.853 56 N CB -0.087 38.403 38.487 0.005 0.000 1.008 56 N HN 0.018 nan 8.380 nan 0.000 0.424 57 D N -1.134 119.344 120.400 0.130 0.000 2.149 57 D HA -0.049 4.573 4.640 -0.030 0.000 0.201 57 D C 1.983 178.385 176.300 0.170 0.000 0.972 57 D CA 0.633 54.750 54.000 0.195 0.000 0.835 57 D CB -0.051 40.970 40.800 0.369 0.000 0.966 57 D HN 0.070 nan 8.370 nan 0.000 0.476 58 V N 0.456 120.452 119.914 0.137 0.000 2.358 58 V HA -0.236 3.866 4.120 -0.030 0.000 0.246 58 V C 2.304 178.436 176.094 0.063 0.000 1.047 58 V CA 1.563 63.913 62.300 0.083 0.000 1.035 58 V CB -0.484 31.370 31.823 0.051 0.000 0.658 58 V HN 0.183 nan 8.190 nan 0.000 0.452 59 Q N -0.784 119.051 119.800 0.058 0.000 2.124 59 Q HA -0.226 4.096 4.340 -0.030 0.000 0.202 59 Q C 2.234 178.258 176.000 0.041 0.000 0.977 59 Q CA 1.734 57.562 55.803 0.041 0.000 0.850 59 Q CB -0.233 28.525 28.738 0.033 0.000 0.901 59 Q HN 0.538 nan 8.270 nan 0.000 0.429 60 L N 0.046 121.300 121.223 0.052 0.000 2.005 60 L HA -0.156 4.166 4.340 -0.030 0.000 0.207 60 L C 1.806 178.708 176.870 0.052 0.000 1.072 60 L CA 1.564 56.431 54.840 0.046 0.000 0.744 60 L CB -0.062 42.026 42.059 0.048 0.000 0.895 60 L HN 0.186 nan 8.230 nan 0.000 0.433 61 L N -1.018 120.252 121.223 0.078 0.000 2.418 61 L HA 0.210 4.532 4.340 -0.030 0.000 0.218 61 L C 1.519 178.421 176.870 0.053 0.000 1.125 61 L CA 0.553 55.440 54.840 0.079 0.000 0.835 61 L CB -0.711 41.423 42.059 0.125 0.000 0.953 61 L HN 0.525 nan 8.230 nan 0.000 0.454 62 G N 0.731 109.558 108.800 0.045 0.000 2.160 62 G HA2 -0.280 3.662 3.960 -0.030 0.000 0.251 62 G HA3 -0.280 3.662 3.960 -0.030 0.000 0.251 62 G C 0.253 175.167 174.900 0.023 0.000 1.008 62 G CA 0.602 45.719 45.100 0.029 0.000 0.724 62 G HN 0.374 nan 8.290 nan 0.000 0.514 63 T N -1.937 112.634 114.554 0.027 0.000 2.957 63 T HA 0.485 4.817 4.350 -0.030 0.000 0.336 63 T C 0.689 175.389 174.700 -0.001 0.000 1.462 63 T CA 0.206 62.313 62.100 0.011 0.000 1.073 63 T CB 1.220 70.095 68.868 0.012 0.000 1.319 63 T HN 0.098 nan 8.240 nan 0.000 0.485 64 E N 2.171 122.354 120.200 -0.028 0.000 2.358 64 E HA 0.191 4.523 4.350 -0.030 0.000 0.195 64 E C 0.279 176.825 176.600 -0.091 0.000 1.010 64 E CA 0.646 57.004 56.400 -0.070 0.000 0.856 64 E CB 0.223 29.874 29.700 -0.082 0.000 0.795 64 E HN 0.526 nan 8.360 nan 0.000 0.504 65 I N 2.306 122.845 120.570 -0.052 0.000 2.750 65 I HA 0.235 4.388 4.170 -0.030 0.000 0.279 65 I C -2.442 173.669 176.117 -0.009 0.000 1.206 65 I CA -2.039 59.231 61.300 -0.048 0.000 1.101 65 I CB 0.718 38.688 38.000 -0.049 0.000 1.431 65 I HN -0.199 nan 8.210 nan 0.000 0.551 66 P HA 0.108 nan 4.420 nan 0.000 0.272 66 P C -0.410 176.903 177.300 0.021 0.000 1.240 66 P CA -0.486 62.647 63.100 0.056 0.000 0.791 66 P CB 0.830 32.618 31.700 0.145 0.000 0.978 67 K N 1.476 121.880 120.400 0.005 0.000 2.249 67 K HA 0.348 4.650 4.320 -0.030 0.000 0.280 67 K C -0.684 175.874 176.600 -0.071 0.000 1.033 67 K CA -0.341 55.926 56.287 -0.033 0.000 0.946 67 K CB 0.080 32.564 32.500 -0.027 0.000 1.005 67 K HN 0.385 nan 8.250 nan 0.000 0.469 68 I N 3.391 123.859 120.570 -0.170 0.000 2.433 68 I HA 0.179 4.331 4.170 -0.030 0.000 0.292 68 I C -0.211 175.640 176.117 -0.443 0.000 1.001 68 I CA -0.802 60.289 61.300 -0.349 0.000 1.119 68 I CB 2.070 39.707 38.000 -0.606 0.000 1.289 68 I HN 0.704 nan 8.210 nan 0.000 0.438 69 T N 1.438 115.761 114.554 -0.384 0.000 2.841 69 T HA 0.497 4.829 4.350 -0.030 0.000 0.285 69 T C -1.051 173.497 174.700 -0.253 0.000 0.991 69 T CA -0.634 61.287 62.100 -0.298 0.000 0.966 69 T CB 0.750 69.562 68.868 -0.094 0.000 0.962 69 T HN 0.407 nan 8.240 nan 0.000 0.438 70 W N 1.663 123.003 121.300 0.067 0.000 2.283 70 W HA 0.570 5.212 4.660 -0.030 0.000 0.341 70 W C 0.826 177.385 176.519 0.066 0.000 1.206 70 W CA -0.795 56.600 57.345 0.082 0.000 1.294 70 W CB 0.767 30.255 29.460 0.047 0.000 1.154 70 W HN 0.571 nan 8.180 nan 0.000 0.613 71 E N 0.690 121.099 120.200 0.348 0.000 2.303 71 E HA 0.217 4.549 4.350 -0.030 0.000 0.254 71 E C -0.984 175.726 176.600 0.184 0.000 0.979 71 E CA -1.422 55.100 56.400 0.203 0.000 0.843 71 E CB 1.295 31.080 29.700 0.142 0.000 1.245 71 E HN 0.275 nan 8.360 nan 0.000 0.413 72 K N 1.522 121.997 120.400 0.125 0.000 2.416 72 K HA 0.129 4.431 4.320 -0.030 0.000 0.283 72 K C -0.251 176.406 176.600 0.095 0.000 1.037 72 K CA -0.066 56.277 56.287 0.093 0.000 0.995 72 K CB 0.125 32.667 32.500 0.071 0.000 0.938 72 K HN 0.360 nan 8.250 nan 0.000 0.475 73 I N 4.973 125.586 120.570 0.073 0.000 2.363 73 I HA 0.024 4.176 4.170 -0.030 0.000 0.292 73 I C 0.289 176.436 176.117 0.050 0.000 1.075 73 I CA 0.062 61.402 61.300 0.066 0.000 1.333 73 I CB 0.696 38.718 38.000 0.035 0.000 1.415 73 I HN 0.548 nan 8.210 nan 0.000 0.502 74 E N 7.519 127.753 120.200 0.057 0.000 2.194 74 E HA 0.357 4.690 4.350 -0.030 0.000 0.284 74 E C -0.506 176.110 176.600 0.027 0.000 1.035 74 E CA -0.523 55.902 56.400 0.040 0.000 0.836 74 E CB 1.227 30.953 29.700 0.044 0.000 1.070 74 E HN 0.484 nan 8.360 nan 0.000 0.401 75 R N 1.343 121.853 120.500 0.017 0.000 2.668 75 R HA 0.298 4.621 4.340 -0.030 0.000 0.279 75 R C -0.067 176.234 176.300 0.002 0.000 0.976 75 R CA -0.693 55.411 56.100 0.008 0.000 0.978 75 R CB 1.816 32.120 30.300 0.008 0.000 1.133 75 R HN 0.354 nan 8.270 nan 0.000 0.484 76 S N 0.977 116.673 115.700 -0.006 0.000 2.562 76 S HA 0.010 4.462 4.470 -0.030 0.000 0.281 76 S C 0.996 175.588 174.600 -0.013 0.000 1.333 76 S CA -0.479 57.714 58.200 -0.012 0.000 1.052 76 S CB 0.568 63.756 63.200 -0.020 0.000 0.884 76 S HN 0.498 nan 8.310 nan 0.000 0.506 77 L N 4.782 125.997 121.223 -0.013 0.000 2.240 77 L HA 0.194 4.517 4.340 -0.030 0.000 0.211 77 L C 1.187 178.042 176.870 -0.024 0.000 1.106 77 L CA 1.364 56.195 54.840 -0.015 0.000 0.793 77 L CB -0.479 41.574 42.059 -0.011 0.000 0.927 77 L HN 0.889 nan 8.230 nan 0.000 0.446 78 T N -4.220 110.318 114.554 -0.027 0.000 2.912 78 T HA 0.384 4.717 4.350 -0.030 0.000 0.288 78 T C -0.242 174.431 174.700 -0.045 0.000 1.030 78 T CA -0.472 61.607 62.100 -0.035 0.000 1.020 78 T CB 1.653 70.504 68.868 -0.028 0.000 1.056 78 T HN 0.127 nan 8.240 nan 0.000 0.480 79 D N 0.612 120.977 120.400 -0.058 0.000 2.723 79 D HA -0.134 4.489 4.640 -0.030 0.000 0.236 79 D C 1.223 177.467 176.300 -0.094 0.000 1.138 79 D CA 0.429 54.385 54.000 -0.073 0.000 0.676 79 D CB -1.587 39.180 40.800 -0.056 0.000 1.069 79 D HN 0.430 nan 8.370 nan 0.000 0.430 80 V N 0.216 120.062 119.914 -0.113 0.000 2.343 80 V HA -0.258 3.844 4.120 -0.030 0.000 0.247 80 V C 2.338 178.304 176.094 -0.214 0.000 1.051 80 V CA 2.106 64.334 62.300 -0.121 0.000 1.036 80 V CB -0.187 31.572 31.823 -0.108 0.000 0.654 80 V HN 0.338 nan 8.190 nan 0.000 0.451 81 E N -0.614 119.347 120.200 -0.398 0.000 2.409 81 E HA -0.212 4.120 4.350 -0.030 0.000 0.198 81 E C 1.490 177.955 176.600 -0.225 0.000 1.024 81 E CA 1.036 57.040 56.400 -0.660 0.000 0.861 81 E CB -0.045 29.224 29.700 -0.719 0.000 0.788 81 E HN 0.642 nan 8.360 nan 0.000 0.521 82 D N 0.565 120.887 120.400 -0.130 0.000 2.367 82 D HA -0.039 4.583 4.640 -0.030 0.000 0.207 82 D C 0.229 176.506 176.300 -0.038 0.000 1.034 82 D CA -0.030 53.933 54.000 -0.062 0.000 0.861 82 D CB 0.373 41.136 40.800 -0.061 0.000 0.943 82 D HN -0.024 nan 8.370 nan 0.000 0.515 83 E N 0.390 120.569 120.200 -0.035 0.000 2.415 83 E HA -0.032 4.300 4.350 -0.030 0.000 0.263 83 E C 0.642 177.209 176.600 -0.054 0.000 0.995 83 E CA 0.206 56.582 56.400 -0.040 0.000 0.915 83 E CB 0.579 30.258 29.700 -0.036 0.000 0.951 83 E HN -0.093 nan 8.360 nan 0.000 0.449 84 K N 2.148 122.498 120.400 -0.084 0.000 2.348 84 K HA 0.084 4.387 4.320 -0.030 0.000 0.194 84 K C 0.071 176.538 176.600 -0.221 0.000 1.052 84 K CA 0.499 56.716 56.287 -0.116 0.000 1.004 84 K CB 0.745 33.203 32.500 -0.068 0.000 0.873 84 K HN 0.658 nan 8.250 nan 0.000 0.523 85 T N -1.228 113.181 114.554 -0.241 0.000 2.886 85 T HA 0.591 4.923 4.350 -0.030 0.000 0.292 85 T C -0.311 174.266 174.700 -0.206 0.000 1.012 85 T CA -0.777 61.114 62.100 -0.348 0.000 0.982 85 T CB 1.743 70.326 68.868 -0.475 0.000 1.018 85 T HN -0.121 nan 8.240 nan 0.000 0.451 86 L N 2.954 124.074 121.223 -0.172 0.000 2.295 86 L HA 0.531 4.853 4.340 -0.030 0.000 0.285 86 L C -0.539 176.344 176.870 0.021 0.000 1.035 86 L CA -1.273 53.537 54.840 -0.050 0.000 0.806 86 L CB 1.618 43.675 42.059 -0.004 0.000 1.214 86 L HN 0.570 nan 8.230 nan 0.000 0.426 87 L N 5.152 126.403 121.223 0.048 0.000 2.265 87 L HA 0.371 4.693 4.340 -0.030 0.000 0.288 87 L C -0.523 176.442 176.870 0.158 0.000 1.058 87 L CA 0.091 54.997 54.840 0.110 0.000 0.809 87 L CB 1.299 43.423 42.059 0.110 0.000 1.179 87 L HN 0.263 nan 8.230 nan 0.000 0.429 88 V N 7.781 127.829 119.914 0.224 0.000 2.305 88 V HA 0.417 4.519 4.120 -0.030 0.000 0.275 88 V C -2.214 174.133 176.094 0.422 0.000 1.020 88 V CA -1.315 61.155 62.300 0.283 0.000 0.811 88 V CB 1.069 33.050 31.823 0.262 0.000 1.031 88 V HN 0.700 nan 8.190 nan 0.000 0.439 89 P HA 0.614 nan 4.420 nan 0.000 0.284 89 P C -0.948 176.555 177.300 0.338 0.000 1.253 89 P CA -0.261 62.936 63.100 0.162 0.000 0.800 89 P CB 0.797 32.533 31.700 0.060 0.000 0.961 90 F N -1.261 118.664 119.950 -0.042 0.000 2.678 90 F HA 0.611 5.127 4.527 -0.017 0.000 0.308 90 F C -1.141 174.571 175.800 -0.148 0.000 1.118 90 F CA -1.347 56.580 58.000 -0.120 0.000 0.959 90 F CB 1.455 40.262 39.000 -0.321 0.000 1.305 90 F HN -0.024 nan 8.300 nan 0.000 0.443 91 K N 1.759 122.143 120.400 -0.026 0.000 2.130 91 K HA 0.812 5.114 4.320 -0.030 0.000 0.268 91 K C -0.875 175.776 176.600 0.086 0.000 0.983 91 K CA -0.918 55.350 56.287 -0.032 0.000 0.893 91 K CB 1.946 34.422 32.500 -0.041 0.000 1.066 91 K HN 0.847 nan 8.250 nan 0.000 0.450 92 A N 2.545 125.465 122.820 0.166 0.000 2.318 92 A HA 0.326 4.628 4.320 -0.030 0.000 0.317 92 A C -1.011 176.658 177.584 0.141 0.000 1.159 92 A CA -0.554 51.596 52.037 0.190 0.000 0.799 92 A CB 0.844 20.053 19.000 0.348 0.000 1.194 92 A HN 0.807 nan 8.150 nan 0.000 0.479 93 E N 1.972 122.221 120.200 0.080 0.000 2.222 93 E HA 0.625 4.957 4.350 -0.030 0.000 0.267 93 E C 0.137 176.771 176.600 0.055 0.000 0.884 93 E CA -0.471 55.963 56.400 0.057 0.000 0.764 93 E CB 1.834 31.547 29.700 0.023 0.000 1.169 93 E HN 0.826 nan 8.360 nan 0.000 0.413 94 G N 2.731 111.563 108.800 0.054 0.000 3.211 94 G HA2 0.358 4.300 3.960 -0.030 0.000 0.262 94 G HA3 0.358 4.300 3.960 -0.030 0.000 0.262 94 G C -2.090 172.826 174.900 0.027 0.000 1.352 94 G CA -1.104 44.020 45.100 0.040 0.000 1.004 94 G HN 0.408 nan 8.290 nan 0.000 0.559 95 P HA 0.022 nan 4.420 nan 0.000 0.217 95 P C 0.485 177.794 177.300 0.015 0.000 1.150 95 P CA 1.214 64.323 63.100 0.015 0.000 0.832 95 P CB 0.347 32.054 31.700 0.012 0.000 0.787 96 D N -1.935 118.477 120.400 0.020 0.000 2.398 96 D HA 0.308 4.930 4.640 -0.030 0.000 0.210 96 D C 0.762 177.073 176.300 0.019 0.000 1.094 96 D CA 0.311 54.322 54.000 0.018 0.000 0.839 96 D CB 0.405 41.216 40.800 0.018 0.000 0.963 96 D HN 0.084 nan 8.370 nan 0.000 0.506 97 G N -0.353 108.462 108.800 0.025 0.000 2.601 97 G HA2 0.459 4.401 3.960 -0.030 0.000 0.291 97 G HA3 0.459 4.401 3.960 -0.030 0.000 0.291 97 G C -1.663 173.256 174.900 0.031 0.000 1.456 97 G CA -0.735 44.380 45.100 0.025 0.000 0.804 97 G HN -0.081 nan 8.290 nan 0.000 0.499 98 K N 0.084 120.494 120.400 0.016 0.000 2.501 98 K HA 0.672 4.974 4.320 -0.030 0.000 0.252 98 K C -1.282 175.305 176.600 -0.021 0.000 0.934 98 K CA -0.820 55.475 56.287 0.014 0.000 0.797 98 K CB 2.546 35.047 32.500 0.002 0.000 1.270 98 K HN 0.671 nan 8.250 nan 0.000 0.431 99 R N 3.898 124.376 120.500 -0.036 0.000 2.566 99 R HA 0.278 4.600 4.340 -0.030 0.000 0.271 99 R C -1.417 174.727 176.300 -0.259 0.000 1.071 99 R CA -0.797 55.203 56.100 -0.166 0.000 0.915 99 R CB 1.500 31.656 30.300 -0.240 0.000 1.228 99 R HN 0.603 nan 8.270 nan 0.000 0.449 100 M N 3.525 122.931 119.600 -0.324 0.000 2.211 100 M HA 0.328 4.790 4.480 -0.030 0.000 0.356 100 M C -1.739 174.158 176.300 -0.671 0.000 1.216 100 M CA 0.264 55.316 55.300 -0.414 0.000 1.134 100 M CB 0.518 32.949 32.600 -0.282 0.000 1.564 100 M HN 0.497 nan 8.290 nan 0.000 0.463 101 Y N 3.785 123.570 120.300 -0.859 0.000 2.462 101 Y HA 0.469 5.013 4.550 -0.010 0.000 0.346 101 Y C -1.439 173.912 175.900 -0.916 0.000 0.976 101 Y CA -0.360 57.227 58.100 -0.855 0.000 1.044 101 Y CB 1.601 39.204 38.460 -1.429 0.000 1.230 101 Y HN 0.545 nan 8.280 nan 0.000 0.455 102 Y N 1.077 121.403 120.300 0.043 0.000 2.712 102 Y HA 0.467 4.995 4.550 -0.038 0.000 0.328 102 Y C 0.636 176.669 175.900 0.222 0.000 0.995 102 Y CA -1.235 56.931 58.100 0.111 0.000 1.283 102 Y CB 1.170 39.671 38.460 0.070 0.000 1.092 102 Y HN 0.759 nan 8.280 nan 0.000 0.519 103 G N 4.058 113.093 108.800 0.392 0.000 2.360 103 G HA2 0.299 4.241 3.960 -0.030 0.000 0.279 103 G HA3 0.299 4.241 3.960 -0.030 0.000 0.279 103 G C -0.082 174.911 174.900 0.155 0.000 1.189 103 G CA -0.604 44.634 45.100 0.231 0.000 0.941 103 G HN 0.403 nan 8.290 nan 0.000 0.445 104 M N 3.695 123.334 119.600 0.066 0.000 2.206 104 M HA 0.126 4.588 4.480 -0.030 0.000 0.353 104 M C -0.859 175.502 176.300 0.102 0.000 1.242 104 M CA -0.836 54.501 55.300 0.060 0.000 1.179 104 M CB 0.830 33.467 32.600 0.063 0.000 1.374 104 M HN 0.558 nan 8.290 nan 0.000 0.427 105 Y N 4.711 124.967 120.300 -0.074 0.000 2.531 105 Y HA 0.115 4.646 4.550 -0.032 0.000 0.347 105 Y C -0.020 175.735 175.900 -0.242 0.000 1.024 105 Y CA -0.299 57.742 58.100 -0.099 0.000 1.306 105 Y CB 0.009 38.411 38.460 -0.098 0.000 1.149 105 Y HN 0.411 nan 8.280 nan 0.000 0.527 106 H N 6.871 125.744 119.070 -0.329 0.000 3.014 106 H HA 0.095 4.631 4.556 -0.032 0.000 0.266 106 H C 1.077 175.970 175.328 -0.725 0.000 1.455 106 H CA -0.212 55.505 56.048 -0.551 0.000 1.402 106 H CB 0.240 29.526 29.762 -0.793 0.000 1.626 106 H HN 0.830 nan 8.280 nan 0.000 0.520 107 c N 1.877 119.963 118.600 -0.857 0.000 2.393 107 c HA -0.171 4.381 4.570 -0.030 0.000 0.276 107 c C 2.485 176.274 174.090 -0.501 0.000 1.215 107 c CA 0.672 56.373 56.329 -1.046 0.000 1.743 107 c CB -0.470 41.546 42.510 -0.824 0.000 2.044 107 c HN 0.779 nan 8.230 nan 0.000 0.464 108 E N 0.582 120.600 120.200 -0.304 0.000 2.077 108 E HA -0.127 4.205 4.350 -0.030 0.000 0.193 108 E C 0.830 177.375 176.600 -0.092 0.000 0.989 108 E CA 0.903 57.208 56.400 -0.158 0.000 0.800 108 E CB -0.038 29.604 29.700 -0.097 0.000 0.746 108 E HN 0.712 nan 8.360 nan 0.000 0.452 109 E N -0.961 119.185 120.200 -0.090 0.000 2.376 109 E HA 0.225 4.557 4.350 -0.030 0.000 0.254 109 E C 0.285 176.886 176.600 0.002 0.000 1.213 109 E CA 0.031 56.440 56.400 0.016 0.000 0.945 109 E CB 0.769 30.518 29.700 0.081 0.000 1.057 109 E HN 0.167 nan 8.360 nan 0.000 0.479 110 G N 1.023 109.952 108.800 0.216 0.000 4.486 110 G HA2 0.342 4.284 3.960 -0.030 0.000 0.306 110 G HA3 0.342 4.284 3.960 -0.030 0.000 0.306 110 G C -1.107 174.115 174.900 0.537 0.000 1.331 110 G CA -0.043 45.234 45.100 0.295 0.000 1.113 110 G HN 0.400 nan 8.290 nan 0.000 0.594 111 Y N -2.399 118.118 120.300 0.361 0.000 2.689 111 Y HA 0.786 5.316 4.550 -0.033 0.000 0.333 111 Y C -1.256 174.924 175.900 0.467 0.000 1.190 111 Y CA -1.837 56.509 58.100 0.411 0.000 1.063 111 Y CB 1.244 39.835 38.460 0.218 0.000 1.294 111 Y HN -0.036 nan 8.280 nan 0.000 0.466 112 V N 1.240 121.516 119.914 0.602 0.000 2.735 112 V HA 0.500 4.602 4.120 -0.030 0.000 0.310 112 V C -0.716 175.574 176.094 0.327 0.000 1.061 112 V CA -0.948 61.573 62.300 0.368 0.000 0.913 112 V CB 1.747 33.670 31.823 0.166 0.000 1.005 112 V HN 0.843 nan 8.190 nan 0.000 0.428 113 E N 1.786 122.107 120.200 0.201 0.000 2.244 113 E HA 0.606 4.938 4.350 -0.030 0.000 0.266 113 E C -1.951 174.624 176.600 -0.041 0.000 0.914 113 E CA -0.711 55.807 56.400 0.197 0.000 0.794 113 E CB 2.847 32.749 29.700 0.337 0.000 1.210 113 E HN 0.627 nan 8.360 nan 0.000 0.414 114 Y N 0.074 120.583 120.300 0.349 0.000 2.338 114 Y HA 0.544 5.072 4.550 -0.037 0.000 0.333 114 Y C 0.051 176.086 175.900 0.225 0.000 0.968 114 Y CA -0.606 57.697 58.100 0.337 0.000 1.123 114 Y CB 2.033 40.742 38.460 0.415 0.000 1.165 114 Y HN 0.595 nan 8.280 nan 0.000 0.452 115 A N 0.000 123.032 122.820 0.353 0.000 2.254 115 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 115 A CA 0.000 52.170 52.037 0.222 0.000 0.836 115 A CB 0.000 19.071 19.000 0.119 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486