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 2p7s_1_A DATA FIRST_RESID 5 DATA SEQUENCE DREWEKFKTK HITSQSVADF NcNRTMNDPA YTPDGQcKPI NTFIHSTTGP DATA SEQUENCE VKEIcRRATG RVNKSSTQQF TLTTcKNPIR cKYSQSNTTN FIcITcRDNY DATA SEQUENCE PVHFVKTGKc 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.265 176.300 -0.059 0.000 2.045 5 D CA 0.000 53.876 54.000 -0.206 0.000 0.868 5 D CB 0.000 40.369 40.800 -0.719 0.000 0.688 6 R N 2.379 122.858 120.500 -0.035 0.000 2.080 6 R HA -0.142 4.199 4.340 0.002 0.000 0.236 6 R C 1.663 177.992 176.300 0.048 0.000 1.137 6 R CA 2.440 58.543 56.100 0.005 0.000 0.943 6 R CB -1.368 28.935 30.300 0.004 0.000 0.846 6 R HN 0.740 nan 8.270 nan 0.000 0.431 7 E N -0.931 119.309 120.200 0.065 0.000 2.077 7 E HA -0.184 4.167 4.350 0.002 0.000 0.193 7 E C 2.010 178.768 176.600 0.264 0.000 0.989 7 E CA 1.120 57.605 56.400 0.142 0.000 0.800 7 E CB -0.263 29.513 29.700 0.127 0.000 0.746 7 E HN 0.800 nan 8.360 nan 0.000 0.452 8 W N 1.931 123.225 121.300 -0.009 0.000 2.355 8 W HA -0.197 4.464 4.660 0.002 0.000 0.309 8 W C 1.610 178.212 176.519 0.139 0.000 1.206 8 W CA 0.744 58.126 57.345 0.063 0.000 1.284 8 W CB 0.169 29.597 29.460 -0.054 0.000 1.145 8 W HN -0.020 nan 8.180 nan 0.000 0.502 9 E N 0.789 120.978 120.200 -0.017 0.000 2.085 9 E HA -0.272 4.079 4.350 0.002 0.000 0.194 9 E C 1.907 178.450 176.600 -0.096 0.000 0.994 9 E CA 1.541 57.837 56.400 -0.175 0.000 0.801 9 E CB -0.652 29.003 29.700 -0.076 0.000 0.743 9 E HN 0.396 nan 8.360 nan 0.000 0.453 10 K N -0.066 120.346 120.400 0.019 0.000 2.057 10 K HA -0.132 4.189 4.320 0.002 0.000 0.206 10 K C 2.163 178.800 176.600 0.061 0.000 1.050 10 K CA 0.839 57.148 56.287 0.036 0.000 0.935 10 K CB -0.236 32.311 32.500 0.078 0.000 0.715 10 K HN 0.039 nan 8.250 nan 0.000 0.439 11 F N 1.866 121.833 119.950 0.029 0.000 2.102 11 F HA -0.180 4.348 4.527 0.002 0.000 0.298 11 F C 1.937 177.713 175.800 -0.040 0.000 1.105 11 F CA 1.618 59.688 58.000 0.116 0.000 1.239 11 F CB 0.071 39.240 39.000 0.281 0.000 0.991 11 F HN -0.073 nan 8.300 nan 0.000 0.474 12 K N -0.467 119.903 120.400 -0.050 0.000 2.057 12 K HA -0.152 4.169 4.320 0.002 0.000 0.207 12 K C 1.989 178.499 176.600 -0.150 0.000 1.049 12 K CA 2.011 58.156 56.287 -0.236 0.000 0.931 12 K CB -0.595 31.572 32.500 -0.555 0.000 0.714 12 K HN 0.259 nan 8.250 nan 0.000 0.440 13 T N 1.103 115.589 114.554 -0.112 0.000 2.708 13 T HA -0.158 4.193 4.350 0.002 0.000 0.266 13 T C 1.844 176.536 174.700 -0.013 0.000 1.037 13 T CA 1.380 63.481 62.100 0.002 0.000 1.146 13 T CB -0.034 68.820 68.868 -0.023 0.000 0.865 13 T HN 0.244 nan 8.240 nan 0.000 0.435 14 K N -0.480 119.786 120.400 -0.223 0.000 2.167 14 K HA -0.058 4.263 4.320 0.002 0.000 0.203 14 K C 1.724 177.783 176.600 -0.900 0.000 1.052 14 K CA 0.983 56.974 56.287 -0.494 0.000 0.956 14 K CB 0.144 32.256 32.500 -0.646 0.000 0.735 14 K HN 0.433 nan 8.250 nan 0.000 0.451 15 H N -1.267 117.464 119.070 -0.564 0.000 3.255 15 H HA 0.246 4.803 4.556 0.002 0.000 0.256 15 H C -0.013 175.058 175.328 -0.429 0.000 1.049 15 H CA -0.055 55.551 56.048 -0.736 0.000 1.202 15 H CB 0.969 30.055 29.762 -1.127 0.000 1.497 15 H HN 0.028 nan 8.280 nan 0.000 0.503 16 I N 1.534 122.010 120.570 -0.156 0.000 2.377 16 I HA 0.212 4.383 4.170 0.002 0.000 0.293 16 I C 0.149 176.216 176.117 -0.082 0.000 0.987 16 I CA -0.292 60.961 61.300 -0.079 0.000 1.185 16 I CB 2.172 40.170 38.000 -0.004 0.000 1.341 16 I HN -0.114 nan 8.210 nan 0.000 0.455 17 T N 2.464 116.934 114.554 -0.139 0.000 2.876 17 T HA 0.251 4.602 4.350 0.002 0.000 0.289 17 T C 0.685 175.338 174.700 -0.079 0.000 1.014 17 T CA -0.526 61.474 62.100 -0.167 0.000 0.986 17 T CB 1.441 70.126 68.868 -0.304 0.000 1.021 17 T HN 0.709 nan 8.240 nan 0.000 0.458 18 S N 3.125 118.811 115.700 -0.024 0.000 2.575 18 S HA 0.205 4.676 4.470 0.002 0.000 0.215 18 S C 0.596 175.237 174.600 0.068 0.000 0.966 18 S CA -0.356 57.866 58.200 0.036 0.000 0.911 18 S CB -0.189 63.035 63.200 0.040 0.000 0.780 18 S HN 0.770 nan 8.310 nan 0.000 0.514 19 Q N 2.452 122.300 119.800 0.079 0.000 2.417 19 Q HA 0.386 4.727 4.340 0.002 0.000 0.241 19 Q C 0.255 176.402 176.000 0.245 0.000 1.008 19 Q CA -0.244 55.646 55.803 0.144 0.000 0.901 19 Q CB 0.807 29.663 28.738 0.198 0.000 1.259 19 Q HN 0.561 nan 8.270 nan 0.000 0.489 20 S N -0.283 115.502 115.700 0.142 0.000 2.632 20 S HA 0.143 4.614 4.470 0.002 0.000 0.267 20 S C 1.081 175.657 174.600 -0.039 0.000 1.276 20 S CA -0.857 57.368 58.200 0.042 0.000 0.998 20 S CB 0.957 64.158 63.200 0.002 0.000 0.953 20 S HN 0.442 nan 8.310 nan 0.000 0.547 21 V N 1.627 121.338 119.914 -0.338 0.000 2.392 21 V HA -0.164 3.957 4.120 0.002 0.000 0.249 21 V C 2.877 178.929 176.094 -0.071 0.000 1.059 21 V CA 2.346 64.415 62.300 -0.385 0.000 1.051 21 V CB -1.730 29.858 31.823 -0.392 0.000 0.658 21 V HN 1.006 nan 8.190 nan 0.000 0.455 22 A N -0.501 122.289 122.820 -0.050 0.000 1.929 22 A HA -0.174 4.147 4.320 0.002 0.000 0.216 22 A C 1.934 179.527 177.584 0.014 0.000 1.176 22 A CA 1.661 53.691 52.037 -0.011 0.000 0.628 22 A CB -0.395 18.593 19.000 -0.021 0.000 0.816 22 A HN 0.523 nan 8.150 nan 0.000 0.444 23 D N -1.644 118.773 120.400 0.029 0.000 2.347 23 D HA 0.085 4.727 4.640 0.002 0.000 0.213 23 D C 0.046 176.355 176.300 0.015 0.000 0.985 23 D CA 0.068 54.078 54.000 0.016 0.000 0.879 23 D CB -0.100 40.709 40.800 0.014 0.000 0.919 23 D HN 0.375 nan 8.370 nan 0.000 0.526 24 F N 1.796 121.710 119.950 -0.061 0.000 2.484 24 F HA 0.187 4.715 4.527 0.002 0.000 0.360 24 F C 0.487 176.215 175.800 -0.119 0.000 1.101 24 F CA -0.183 57.756 58.000 -0.102 0.000 1.251 24 F CB 0.517 39.498 39.000 -0.033 0.000 1.132 24 F HN -0.297 nan 8.300 nan 0.000 0.570 25 N N 5.178 123.415 118.700 -0.772 0.000 2.504 25 N HA 0.155 4.897 4.740 0.002 0.000 0.280 25 N C 0.163 175.297 175.510 -0.626 0.000 1.052 25 N CA -0.496 52.279 53.050 -0.459 0.000 0.887 25 N CB 1.101 39.406 38.487 -0.303 0.000 1.323 25 N HN 0.767 nan 8.380 nan 0.000 0.509 26 c N 2.199 120.613 118.600 -0.310 0.000 2.401 26 c HA -0.099 4.472 4.570 0.002 0.000 0.276 26 c C 2.217 176.145 174.090 -0.270 0.000 1.233 26 c CA 0.527 56.691 56.329 -0.274 0.000 1.753 26 c CB -0.779 41.668 42.510 -0.105 0.000 2.029 26 c HN 0.712 nan 8.230 nan 0.000 0.478 27 N N 0.328 118.970 118.700 -0.096 0.000 2.289 27 N HA -0.133 4.608 4.740 0.002 0.000 0.184 27 N C 1.856 177.327 175.510 -0.065 0.000 1.016 27 N CA 0.951 54.011 53.050 0.017 0.000 0.872 27 N CB -0.515 37.997 38.487 0.042 0.000 0.973 27 N HN 0.656 nan 8.380 nan 0.000 0.433 28 R N 0.579 120.969 120.500 -0.183 0.000 2.052 28 R HA 0.021 4.362 4.340 0.002 0.000 0.224 28 R C 1.625 177.804 176.300 -0.202 0.000 1.149 28 R CA 1.421 57.409 56.100 -0.187 0.000 0.962 28 R CB -0.300 29.854 30.300 -0.245 0.000 0.856 28 R HN 0.040 nan 8.270 nan 0.000 0.433 29 T N 1.633 115.958 114.554 -0.382 0.000 2.821 29 T HA -0.053 4.298 4.350 0.002 0.000 0.267 29 T C 1.777 176.411 174.700 -0.111 0.000 1.046 29 T CA 0.999 62.909 62.100 -0.316 0.000 1.139 29 T CB -0.022 68.402 68.868 -0.740 0.000 0.871 29 T HN 0.146 nan 8.240 nan 0.000 0.454 30 M N 1.812 121.315 119.600 -0.161 0.000 2.446 30 M HA 0.054 4.535 4.480 0.002 0.000 0.263 30 M C 0.965 177.283 176.300 0.031 0.000 1.066 30 M CA 0.964 56.218 55.300 -0.078 0.000 1.087 30 M CB -0.793 31.538 32.600 -0.448 0.000 1.406 30 M HN 0.193 nan 8.290 nan 0.000 0.459 31 N N 0.113 118.824 118.700 0.019 0.000 2.234 31 N HA 0.031 4.772 4.740 0.002 0.000 0.227 31 N C -0.366 175.156 175.510 0.020 0.000 1.151 31 N CA 0.062 53.139 53.050 0.044 0.000 0.865 31 N CB 0.808 39.327 38.487 0.055 0.000 1.066 31 N HN 0.181 nan 8.380 nan 0.000 0.515 32 D N 1.982 122.398 120.400 0.026 0.000 2.396 32 D HA 0.163 4.804 4.640 0.002 0.000 0.225 32 D C -1.431 174.874 176.300 0.009 0.000 1.121 32 D CA -2.061 51.956 54.000 0.028 0.000 0.853 32 D CB 1.906 42.768 40.800 0.103 0.000 1.043 32 D HN 0.017 nan 8.370 nan 0.000 0.500 33 P HA -0.149 nan 4.420 nan 0.000 0.223 33 P C 0.931 178.158 177.300 -0.121 0.000 1.144 33 P CA 0.614 63.682 63.100 -0.053 0.000 0.783 33 P CB 0.274 31.944 31.700 -0.051 0.000 0.771 34 A N -1.376 121.309 122.820 -0.224 0.000 2.066 34 A HA -0.098 4.223 4.320 0.002 0.000 0.218 34 A C 1.262 178.471 177.584 -0.626 0.000 1.157 34 A CA 0.913 52.664 52.037 -0.477 0.000 0.670 34 A CB -1.147 17.430 19.000 -0.705 0.000 0.804 34 A HN 0.250 nan 8.150 nan 0.000 0.453 35 Y N -0.494 119.788 120.300 -0.031 0.000 2.641 35 Y HA 0.184 4.735 4.550 0.002 0.000 0.248 35 Y C 0.519 176.404 175.900 -0.026 0.000 1.170 35 Y CA 0.212 58.300 58.100 -0.019 0.000 1.201 35 Y CB 0.597 39.073 38.460 0.027 0.000 1.232 35 Y HN 0.228 nan 8.280 nan 0.000 0.537 36 T N -3.144 111.443 114.554 0.055 0.000 3.390 36 T HA 0.287 4.638 4.350 0.002 0.000 0.351 36 T C -2.411 172.281 174.700 -0.013 0.000 1.759 36 T CA -2.098 60.014 62.100 0.021 0.000 1.561 36 T CB 1.024 69.915 68.868 0.038 0.000 1.011 36 T HN -0.154 nan 8.240 nan 0.000 0.689 37 P HA -0.074 nan 4.420 nan 0.000 0.216 37 P C 0.963 178.255 177.300 -0.012 0.000 1.153 37 P CA 1.039 64.124 63.100 -0.026 0.000 0.858 37 P CB 0.121 31.802 31.700 -0.031 0.000 0.789 38 D N -0.995 119.398 120.400 -0.012 0.000 2.319 38 D HA 0.235 4.876 4.640 0.002 0.000 0.230 38 D C 1.028 177.335 176.300 0.011 0.000 1.094 38 D CA 0.664 54.667 54.000 0.005 0.000 0.856 38 D CB 0.046 40.854 40.800 0.013 0.000 0.915 38 D HN 0.142 nan 8.370 nan 0.000 0.517 39 G N 0.770 109.575 108.800 0.009 0.000 2.587 39 G HA2 -0.128 3.833 3.960 0.002 0.000 0.686 39 G HA3 -0.128 3.833 3.960 0.002 0.000 0.686 39 G C -0.853 174.066 174.900 0.031 0.000 1.236 39 G CA -1.015 44.096 45.100 0.018 0.000 0.820 39 G HN 0.051 nan 8.290 nan 0.000 0.645 40 Q N -1.281 118.541 119.800 0.038 0.000 2.256 40 Q HA 0.588 4.929 4.340 0.002 0.000 0.232 40 Q C 1.353 177.407 176.000 0.091 0.000 0.965 40 Q CA 0.691 56.530 55.803 0.061 0.000 0.908 40 Q CB 1.345 30.112 28.738 0.049 0.000 1.209 40 Q HN 2.039 nan 8.270 nan 0.000 0.489 41 c N 1.195 119.887 118.600 0.152 0.000 4.365 41 c HA -0.138 4.433 4.570 0.002 0.000 0.299 41 c C -0.313 173.895 174.090 0.197 0.000 1.409 41 c CA 0.080 56.537 56.329 0.213 0.000 2.007 41 c CB -1.413 41.160 42.510 0.105 0.000 1.264 41 c HN 0.529 nan 8.230 nan 0.000 0.777 42 K N 1.258 121.786 120.400 0.214 0.000 2.202 42 K HA 0.286 4.607 4.320 0.002 0.000 0.264 42 K C -0.570 176.170 176.600 0.234 0.000 1.010 42 K CA -1.089 55.294 56.287 0.160 0.000 0.940 42 K CB 0.425 32.986 32.500 0.101 0.000 0.983 42 K HN 0.315 nan 8.250 nan 0.000 0.475 43 P HA -0.091 nan 4.420 nan 0.000 0.216 43 P C 0.342 177.768 177.300 0.211 0.000 1.150 43 P CA 1.301 64.485 63.100 0.140 0.000 0.837 43 P CB 0.617 32.364 31.700 0.077 0.000 0.786 44 I N -2.285 118.384 120.570 0.165 0.000 2.842 44 I HA 0.464 4.635 4.170 0.002 0.000 0.297 44 I C -2.046 174.084 176.117 0.020 0.000 1.380 44 I CA -0.809 60.566 61.300 0.125 0.000 1.018 44 I CB 2.386 40.444 38.000 0.096 0.000 1.311 44 I HN -0.233 nan 8.210 nan 0.000 0.439 45 N N 2.591 121.257 118.700 -0.057 0.000 2.636 45 N HA 0.511 5.252 4.740 0.002 0.000 0.261 45 N C -1.876 173.400 175.510 -0.390 0.000 1.195 45 N CA -0.280 52.610 53.050 -0.266 0.000 0.902 45 N CB 2.506 40.742 38.487 -0.419 0.000 1.627 45 N HN 0.481 nan 8.380 nan 0.000 0.491 46 T N 2.298 116.469 114.554 -0.638 0.000 2.797 46 T HA 0.548 4.899 4.350 0.002 0.000 0.279 46 T C -1.047 173.118 174.700 -0.892 0.000 0.991 46 T CA -0.139 61.554 62.100 -0.678 0.000 0.979 46 T CB 0.142 68.498 68.868 -0.853 0.000 0.943 46 T HN 0.248 nan 8.240 nan 0.000 0.444 47 F N 2.280 121.940 119.950 -0.483 0.000 2.443 47 F HA 0.588 5.116 4.527 0.002 0.000 0.335 47 F C 0.284 175.765 175.800 -0.532 0.000 1.104 47 F CA -1.183 56.475 58.000 -0.571 0.000 1.013 47 F CB 1.068 39.542 39.000 -0.876 0.000 1.136 47 F HN 0.340 nan 8.300 nan 0.000 0.470 48 I N 3.601 124.002 120.570 -0.281 0.000 2.312 48 I HA 0.196 4.367 4.170 0.002 0.000 0.290 48 I C -0.275 175.722 176.117 -0.199 0.000 1.008 48 I CA -0.584 60.614 61.300 -0.170 0.000 1.226 48 I CB 0.661 38.587 38.000 -0.123 0.000 1.371 48 I HN 0.487 nan 8.210 nan 0.000 0.468 49 H N 6.127 125.197 119.070 -0.001 0.000 3.118 49 H HA 0.337 4.894 4.556 0.002 0.000 0.266 49 H C -0.144 175.242 175.328 0.097 0.000 1.465 49 H CA -0.127 55.926 56.048 0.007 0.000 1.460 49 H CB 0.286 30.035 29.762 -0.023 0.000 1.661 49 H HN 0.721 nan 8.280 nan 0.000 0.516 50 S N 0.914 116.710 115.700 0.160 0.000 2.615 50 S HA 0.218 4.689 4.470 0.002 0.000 0.268 50 S C -0.047 174.648 174.600 0.159 0.000 1.146 50 S CA -1.117 57.207 58.200 0.205 0.000 0.818 50 S CB 1.324 64.741 63.200 0.363 0.000 1.111 50 S HN 0.392 nan 8.310 nan 0.000 0.465 51 T N -0.460 114.194 114.554 0.167 0.000 2.813 51 T HA 0.380 4.731 4.350 0.002 0.000 0.297 51 T C 1.788 176.603 174.700 0.192 0.000 1.036 51 T CA 0.243 62.432 62.100 0.148 0.000 1.044 51 T CB 0.319 69.267 68.868 0.135 0.000 0.993 51 T HN 1.227 nan 8.240 nan 0.000 0.535 52 T N -1.551 113.124 114.554 0.201 0.000 2.857 52 T HA 0.066 4.418 4.350 0.002 0.000 0.266 52 T C 2.329 177.243 174.700 0.357 0.000 1.048 52 T CA 0.948 63.229 62.100 0.302 0.000 1.139 52 T CB -1.245 67.811 68.868 0.312 0.000 0.874 52 T HN 0.779 nan 8.240 nan 0.000 0.455 53 G N 2.993 111.948 108.800 0.258 0.000 2.529 53 G HA2 -0.159 3.802 3.960 0.002 0.000 0.219 53 G HA3 -0.159 3.802 3.960 0.002 0.000 0.219 53 G C -0.464 174.537 174.900 0.167 0.000 1.177 53 G CA 0.988 46.201 45.100 0.189 0.000 0.773 53 G HN 0.466 nan 8.290 nan 0.000 0.573 54 P HA -0.027 nan 4.420 nan 0.000 0.218 54 P C 2.004 179.493 177.300 0.316 0.000 1.148 54 P CA 0.802 64.059 63.100 0.261 0.000 0.822 54 P CB -0.031 31.870 31.700 0.334 0.000 0.784 55 V N 0.101 120.171 119.914 0.260 0.000 2.453 55 V HA -0.181 3.940 4.120 0.002 0.000 0.247 55 V C 2.445 178.563 176.094 0.040 0.000 1.048 55 V CA 1.610 63.981 62.300 0.119 0.000 1.049 55 V CB -1.015 30.916 31.823 0.180 0.000 0.672 55 V HN 0.127 nan 8.190 nan 0.000 0.457 56 K N 0.112 120.521 120.400 0.015 0.000 2.148 56 K HA -0.188 4.133 4.320 0.002 0.000 0.204 56 K C 2.061 178.528 176.600 -0.222 0.000 1.050 56 K CA 1.227 57.329 56.287 -0.308 0.000 0.942 56 K CB -0.051 32.193 32.500 -0.426 0.000 0.724 56 K HN 0.327 nan 8.250 nan 0.000 0.446 57 E N 0.897 121.051 120.200 -0.076 0.000 2.267 57 E HA -0.187 4.164 4.350 0.002 0.000 0.197 57 E C 1.807 178.379 176.600 -0.046 0.000 0.998 57 E CA 0.897 57.265 56.400 -0.053 0.000 0.830 57 E CB -0.202 29.509 29.700 0.018 0.000 0.751 57 E HN 0.502 nan 8.360 nan 0.000 0.491 58 I N -0.106 120.449 120.570 -0.026 0.000 2.423 58 I HA -0.270 3.901 4.170 0.002 0.000 0.254 58 I C 1.640 177.709 176.117 -0.079 0.000 1.151 58 I CA 0.730 62.020 61.300 -0.017 0.000 1.421 58 I CB -0.173 37.819 38.000 -0.013 0.000 1.079 58 I HN 0.063 nan 8.210 nan 0.000 0.431 59 c N 0.634 119.145 118.600 -0.148 0.000 2.855 59 c HA 0.112 4.683 4.570 0.002 0.000 0.279 59 c C 2.461 176.450 174.090 -0.168 0.000 1.270 59 c CA -0.538 55.690 56.329 -0.169 0.000 1.702 59 c CB -1.473 40.894 42.510 -0.238 0.000 1.949 59 c HN 0.509 nan 8.230 nan 0.000 0.618 60 R N 1.454 121.867 120.500 -0.144 0.000 2.200 60 R HA -0.065 4.277 4.340 0.002 0.000 0.234 60 R C 1.474 177.712 176.300 -0.103 0.000 1.127 60 R CA 1.310 57.331 56.100 -0.133 0.000 0.989 60 R CB -0.295 29.946 30.300 -0.099 0.000 0.869 60 R HN 0.460 nan 8.270 nan 0.000 0.459 61 R N 0.180 120.629 120.500 -0.085 0.000 2.565 61 R HA 0.329 4.670 4.340 0.002 0.000 0.347 61 R C -0.350 175.912 176.300 -0.064 0.000 1.010 61 R CA 0.174 56.234 56.100 -0.066 0.000 1.126 61 R CB 1.481 31.752 30.300 -0.049 0.000 1.331 61 R HN 0.155 nan 8.270 nan 0.000 0.552 62 A N 1.755 124.528 122.820 -0.077 0.000 2.354 62 A HA 0.404 4.725 4.320 0.002 0.000 0.269 62 A C 0.364 177.911 177.584 -0.061 0.000 1.109 62 A CA -0.085 51.912 52.037 -0.067 0.000 0.800 62 A CB 0.546 19.500 19.000 -0.076 0.000 1.045 62 A HN 0.183 nan 8.150 nan 0.000 0.489 63 T N -0.199 114.328 114.554 -0.044 0.000 2.824 63 T HA 0.712 5.063 4.350 0.002 0.000 0.282 63 T C 0.384 175.069 174.700 -0.025 0.000 0.993 63 T CA 0.209 62.288 62.100 -0.035 0.000 0.967 63 T CB 0.985 69.836 68.868 -0.029 0.000 0.960 63 T HN 2.605 nan 8.240 nan 0.000 0.441 64 G N 2.663 111.452 108.800 -0.018 0.000 2.698 64 G HA2 -0.184 3.777 3.960 0.002 0.000 0.233 64 G HA3 -0.184 3.777 3.960 0.002 0.000 0.233 64 G C -0.645 174.250 174.900 -0.009 0.000 1.352 64 G CA -0.884 44.210 45.100 -0.010 0.000 0.879 64 G HN 1.009 nan 8.290 nan 0.000 0.567 65 R N 0.068 120.566 120.500 -0.004 0.000 2.220 65 R HA 0.505 4.846 4.340 0.002 0.000 0.340 65 R C 0.243 176.539 176.300 -0.007 0.000 1.076 65 R CA 0.146 56.245 56.100 -0.001 0.000 0.920 65 R CB 0.829 31.132 30.300 0.004 0.000 1.062 65 R HN 1.150 nan 8.270 nan 0.000 0.469 66 V N -0.313 119.593 119.914 -0.013 0.000 3.087 66 V HA 0.447 4.568 4.120 0.002 0.000 0.306 66 V C -0.783 175.297 176.094 -0.023 0.000 1.187 66 V CA -1.484 60.806 62.300 -0.018 0.000 0.999 66 V CB 2.341 34.149 31.823 -0.024 0.000 1.049 66 V HN 0.466 nan 8.190 nan 0.000 0.431 67 N N 2.728 121.415 118.700 -0.022 0.000 2.514 67 N HA 0.529 5.270 4.740 0.002 0.000 0.277 67 N C -0.591 174.892 175.510 -0.045 0.000 1.126 67 N CA -0.274 52.757 53.050 -0.032 0.000 0.978 67 N CB 0.850 39.320 38.487 -0.028 0.000 1.106 67 N HN 0.636 nan 8.380 nan 0.000 0.461 68 K N 0.662 121.027 120.400 -0.058 0.000 2.427 68 K HA 0.402 4.723 4.320 0.002 0.000 0.252 68 K C -0.762 175.806 176.600 -0.052 0.000 0.931 68 K CA -0.605 55.649 56.287 -0.054 0.000 0.793 68 K CB 2.062 34.528 32.500 -0.056 0.000 1.211 68 K HN 0.350 nan 8.250 nan 0.000 0.426 69 S N 0.954 116.630 115.700 -0.040 0.000 2.554 69 S HA 0.254 4.725 4.470 0.002 0.000 0.278 69 S C 0.181 174.805 174.600 0.040 0.000 1.242 69 S CA -0.581 57.607 58.200 -0.020 0.000 1.051 69 S CB 0.895 64.057 63.200 -0.064 0.000 0.986 69 S HN 0.602 nan 8.310 nan 0.000 0.502 70 S N 1.361 117.144 115.700 0.138 0.000 2.580 70 S HA 0.184 4.655 4.470 0.002 0.000 0.274 70 S C 1.225 175.998 174.600 0.288 0.000 1.329 70 S CA -0.251 58.095 58.200 0.244 0.000 1.036 70 S CB 0.789 64.251 63.200 0.437 0.000 0.919 70 S HN 0.789 nan 8.310 nan 0.000 0.515 71 T N -1.274 113.416 114.554 0.227 0.000 3.081 71 T HA 0.117 4.468 4.350 0.002 0.000 0.255 71 T C 0.596 175.459 174.700 0.272 0.000 1.113 71 T CA 0.042 62.267 62.100 0.208 0.000 1.082 71 T CB -0.489 68.439 68.868 0.099 0.000 0.939 71 T HN 0.874 nan 8.240 nan 0.000 0.506 72 Q N 0.336 120.247 119.800 0.185 0.000 2.351 72 Q HA 0.573 4.914 4.340 0.002 0.000 0.273 72 Q C -1.117 174.728 176.000 -0.259 0.000 1.077 72 Q CA -1.185 54.569 55.803 -0.082 0.000 0.843 72 Q CB 1.534 30.117 28.738 -0.259 0.000 1.367 72 Q HN 0.236 nan 8.270 nan 0.000 0.449 73 Q N 0.755 120.240 119.800 -0.526 0.000 2.222 73 Q HA 0.497 4.839 4.340 0.002 0.000 0.252 73 Q C -1.232 174.457 176.000 -0.519 0.000 0.926 73 Q CA -0.335 55.145 55.803 -0.538 0.000 0.899 73 Q CB 1.122 29.491 28.738 -0.614 0.000 1.250 73 Q HN 0.471 nan 8.270 nan 0.000 0.441 74 F N -0.629 119.269 119.950 -0.087 0.000 2.611 74 F HA 0.349 4.877 4.527 0.002 0.000 0.324 74 F C 0.255 176.056 175.800 0.002 0.000 1.061 74 F CA -0.909 57.087 58.000 -0.007 0.000 0.954 74 F CB 1.796 40.829 39.000 0.056 0.000 1.301 74 F HN 0.248 nan 8.300 nan 0.000 0.482 75 T N 3.610 118.302 114.554 0.230 0.000 2.749 75 T HA 0.588 4.939 4.350 0.002 0.000 0.295 75 T C -0.459 174.385 174.700 0.240 0.000 0.936 75 T CA -0.248 61.940 62.100 0.147 0.000 1.060 75 T CB -0.089 68.823 68.868 0.073 0.000 0.904 75 T HN 0.257 nan 8.240 nan 0.000 0.500 76 L N 3.172 124.498 121.223 0.171 0.000 2.362 76 L HA 0.500 4.841 4.340 0.002 0.000 0.275 76 L C 0.236 177.167 176.870 0.102 0.000 0.998 76 L CA -0.836 54.089 54.840 0.141 0.000 0.820 76 L CB 2.049 44.171 42.059 0.105 0.000 1.270 76 L HN 0.495 nan 8.230 nan 0.000 0.415 77 T N 0.955 115.548 114.554 0.065 0.000 2.770 77 T HA 0.413 4.764 4.350 0.002 0.000 0.283 77 T C -0.156 174.559 174.700 0.026 0.000 0.988 77 T CA -0.321 61.800 62.100 0.035 0.000 0.957 77 T CB 1.351 70.192 68.868 -0.046 0.000 0.930 77 T HN 0.460 nan 8.240 nan 0.000 0.443 78 T N 2.997 117.583 114.554 0.052 0.000 2.779 78 T HA 0.379 4.730 4.350 0.002 0.000 0.280 78 T C -0.134 174.629 174.700 0.104 0.000 0.987 78 T CA -0.444 61.684 62.100 0.047 0.000 0.966 78 T CB 0.293 69.182 68.868 0.035 0.000 0.933 78 T HN 0.649 nan 8.240 nan 0.000 0.442 79 c N 5.142 123.814 118.600 0.120 0.000 2.295 79 c HA 0.770 5.341 4.570 0.002 0.000 0.331 79 c C 0.437 174.650 174.090 0.205 0.000 1.280 79 c CA -0.861 55.537 56.329 0.115 0.000 1.746 79 c CB -0.798 41.672 42.510 -0.066 0.000 2.328 79 c HN 1.031 nan 8.230 nan 0.000 0.521 80 K N 1.060 121.660 120.400 0.333 0.000 2.507 80 K HA 0.493 4.814 4.320 0.002 0.000 0.284 80 K C -0.706 176.038 176.600 0.239 0.000 1.038 80 K CA -0.761 55.710 56.287 0.306 0.000 0.903 80 K CB 0.343 32.939 32.500 0.160 0.000 1.531 80 K HN 0.288 nan 8.250 nan 0.000 0.430 81 N N 0.644 119.409 118.700 0.109 0.000 2.705 81 N HA -0.102 4.639 4.740 0.002 0.000 0.255 81 N C -2.483 172.967 175.510 -0.100 0.000 1.008 81 N CA 0.944 54.002 53.050 0.014 0.000 0.742 81 N CB -1.519 36.988 38.487 0.033 0.000 0.906 81 N HN 0.624 nan 8.380 nan 0.000 0.541 82 P HA 0.187 nan 4.420 nan 0.000 0.271 82 P C -0.126 177.008 177.300 -0.276 0.000 1.218 82 P CA -0.037 62.727 63.100 -0.560 0.000 0.780 82 P CB 1.034 32.169 31.700 -0.942 0.000 0.901 83 I N 3.402 123.831 120.570 -0.235 0.000 2.476 83 I HA 0.248 4.419 4.170 0.002 0.000 0.281 83 I C 0.940 176.984 176.117 -0.121 0.000 1.040 83 I CA -0.648 60.575 61.300 -0.129 0.000 1.094 83 I CB 0.914 38.866 38.000 -0.079 0.000 1.219 83 I HN 0.577 nan 8.210 nan 0.000 0.450 84 R N 3.280 123.719 120.500 -0.102 0.000 3.422 84 R HA -0.196 4.145 4.340 0.002 0.000 0.267 84 R C 0.358 176.609 176.300 -0.082 0.000 1.074 84 R CA 0.649 56.706 56.100 -0.072 0.000 0.718 84 R CB -1.655 28.618 30.300 -0.045 0.000 1.157 84 R HN 0.898 nan 8.270 nan 0.000 0.440 85 c N -1.883 116.627 118.600 -0.151 0.000 4.417 85 c HA -0.169 4.402 4.570 0.002 0.000 0.284 85 c C 0.402 174.430 174.090 -0.103 0.000 1.379 85 c CA 0.847 57.088 56.329 -0.148 0.000 1.918 85 c CB -1.335 41.182 42.510 0.013 0.000 1.280 85 c HN 0.370 nan 8.230 nan 0.000 0.783 86 K N 0.164 120.454 120.400 -0.183 0.000 2.244 86 K HA 0.693 5.014 4.320 0.002 0.000 0.260 86 K C -0.514 176.018 176.600 -0.113 0.000 0.951 86 K CA -0.177 56.101 56.287 -0.016 0.000 0.826 86 K CB 1.418 33.914 32.500 -0.007 0.000 1.108 86 K HN 0.376 nan 8.250 nan 0.000 0.433 87 Y N -0.503 119.808 120.300 0.018 0.000 2.567 87 Y HA 0.335 4.886 4.550 0.002 0.000 0.333 87 Y C 0.826 176.746 175.900 0.034 0.000 1.106 87 Y CA -0.784 57.335 58.100 0.033 0.000 1.157 87 Y CB 1.502 39.993 38.460 0.053 0.000 1.277 87 Y HN 0.345 nan 8.280 nan 0.000 0.490 88 S N 0.872 116.706 115.700 0.224 0.000 2.554 88 S HA 0.365 4.836 4.470 0.002 0.000 0.278 88 S C -0.837 173.861 174.600 0.164 0.000 1.242 88 S CA -0.800 57.486 58.200 0.143 0.000 1.051 88 S CB 0.958 64.220 63.200 0.103 0.000 0.986 88 S HN 0.557 nan 8.310 nan 0.000 0.502 89 Q N 1.675 121.548 119.800 0.121 0.000 2.337 89 Q HA 0.593 4.934 4.340 0.002 0.000 0.270 89 Q C -1.352 174.700 176.000 0.087 0.000 1.043 89 Q CA -0.589 55.284 55.803 0.116 0.000 0.794 89 Q CB 1.339 30.146 28.738 0.115 0.000 1.281 89 Q HN 0.741 nan 8.270 nan 0.000 0.446 90 S N 3.031 118.781 115.700 0.083 0.000 2.541 90 S HA 0.667 5.138 4.470 0.002 0.000 0.280 90 S C -1.268 173.365 174.600 0.054 0.000 1.112 90 S CA -0.964 57.273 58.200 0.062 0.000 0.925 90 S CB 1.357 64.593 63.200 0.060 0.000 1.067 90 S HN 0.702 nan 8.310 nan 0.000 0.479 91 N N 1.509 120.232 118.700 0.037 0.000 2.296 91 N HA 0.665 5.407 4.740 0.002 0.000 0.294 91 N C -0.922 174.602 175.510 0.023 0.000 1.033 91 N CA -0.608 52.457 53.050 0.024 0.000 0.839 91 N CB 2.044 40.525 38.487 -0.010 0.000 1.395 91 N HN 0.915 nan 8.380 nan 0.000 0.479 92 T N -2.584 111.989 114.554 0.033 0.000 2.843 92 T HA 0.615 4.966 4.350 0.002 0.000 0.302 92 T C -0.562 174.158 174.700 0.034 0.000 1.232 92 T CA -0.739 61.380 62.100 0.032 0.000 1.009 92 T CB 1.489 70.386 68.868 0.048 0.000 1.254 92 T HN 0.483 nan 8.240 nan 0.000 0.504 93 T N 0.659 115.220 114.554 0.013 0.000 2.807 93 T HA 0.787 5.138 4.350 0.002 0.000 0.279 93 T C -0.600 174.081 174.700 -0.032 0.000 0.993 93 T CA -0.640 61.454 62.100 -0.011 0.000 0.970 93 T CB 1.209 70.045 68.868 -0.053 0.000 0.950 93 T HN 0.871 nan 8.240 nan 0.000 0.441 94 N N 0.789 119.465 118.700 -0.039 0.000 3.356 94 N HA 0.400 5.141 4.740 0.002 0.000 0.246 94 N C -1.642 173.832 175.510 -0.060 0.000 1.480 94 N CA -0.948 52.064 53.050 -0.064 0.000 0.877 94 N CB 0.886 39.435 38.487 0.102 0.000 1.431 94 N HN 0.478 nan 8.380 nan 0.000 0.500 95 F N 1.025 121.050 119.950 0.126 0.000 2.368 95 F HA 0.582 5.110 4.527 0.001 0.000 0.308 95 F C 1.108 176.992 175.800 0.141 0.000 1.198 95 F CA -0.524 57.571 58.000 0.159 0.000 1.130 95 F CB 0.436 39.488 39.000 0.087 0.000 1.300 95 F HN 0.322 nan 8.300 nan 0.000 0.537 96 I N -1.150 119.607 120.570 0.311 0.000 2.934 96 I HA 0.635 4.807 4.170 0.002 0.000 0.306 96 I C -1.558 174.522 176.117 -0.062 0.000 1.110 96 I CA -0.865 60.476 61.300 0.069 0.000 1.019 96 I CB 1.935 39.956 38.000 0.036 0.000 1.227 96 I HN 0.589 nan 8.210 nan 0.000 0.434 97 c N 6.989 125.424 118.600 -0.275 0.000 2.319 97 c HA 0.833 5.404 4.570 0.002 0.000 0.323 97 c C -0.073 173.785 174.090 -0.388 0.000 1.277 97 c CA -0.416 55.764 56.329 -0.247 0.000 1.517 97 c CB -0.451 41.944 42.510 -0.193 0.000 2.206 97 c HN 0.778 nan 8.230 nan 0.000 0.486 98 I N 3.015 123.446 120.570 -0.231 0.000 3.042 98 I HA 0.680 4.851 4.170 0.002 0.000 0.310 98 I C -0.346 175.721 176.117 -0.083 0.000 1.117 98 I CA -0.341 60.849 61.300 -0.184 0.000 1.003 98 I CB 2.264 40.176 38.000 -0.146 0.000 1.228 98 I HN 0.402 nan 8.210 nan 0.000 0.443 99 T N 2.452 117.006 114.554 -0.001 0.000 2.795 99 T HA 0.459 4.810 4.350 0.002 0.000 0.282 99 T C -0.451 174.242 174.700 -0.012 0.000 0.980 99 T CA -0.238 61.879 62.100 0.029 0.000 1.012 99 T CB 0.779 69.720 68.868 0.121 0.000 0.936 99 T HN 0.611 nan 8.240 nan 0.000 0.457 100 c N 2.948 121.526 118.600 -0.035 0.000 2.397 100 c HA 0.690 5.261 4.570 0.002 0.000 0.343 100 c C 0.505 174.585 174.090 -0.017 0.000 1.188 100 c CA -0.984 55.310 56.329 -0.059 0.000 1.992 100 c CB 0.917 43.373 42.510 -0.090 0.000 2.358 100 c HN 0.729 nan 8.230 nan 0.000 0.518 101 R N 2.204 122.706 120.500 0.003 0.000 2.363 101 R HA 0.232 4.573 4.340 0.002 0.000 0.297 101 R C 0.016 176.333 176.300 0.028 0.000 1.208 101 R CA 0.267 56.386 56.100 0.033 0.000 1.121 101 R CB -0.296 30.046 30.300 0.069 0.000 1.124 101 R HN 1.061 nan 8.270 nan 0.000 0.561 102 D N 1.474 121.866 120.400 -0.013 0.000 3.996 102 D HA -0.327 4.314 4.640 0.002 0.000 0.140 102 D C 0.725 176.954 176.300 -0.119 0.000 0.829 102 D CA 1.926 55.899 54.000 -0.045 0.000 1.111 102 D CB -0.685 40.108 40.800 -0.011 0.000 0.516 102 D HN 0.705 nan 8.370 nan 0.000 0.517 103 N N 1.020 119.596 118.700 -0.208 0.000 2.398 103 N HA -0.069 4.672 4.740 0.002 0.000 0.188 103 N C -0.145 174.975 175.510 -0.651 0.000 1.122 103 N CA 0.463 53.265 53.050 -0.412 0.000 0.866 103 N CB -0.120 38.071 38.487 -0.494 0.000 0.970 103 N HN 0.432 nan 8.380 nan 0.000 0.462 104 Y N 0.632 120.756 120.300 -0.295 0.000 2.335 104 Y HA 0.474 5.025 4.550 0.002 0.000 0.338 104 Y C -2.240 173.452 175.900 -0.347 0.000 0.977 104 Y CA -2.603 55.237 58.100 -0.433 0.000 1.114 104 Y CB 2.030 40.319 38.460 -0.284 0.000 1.182 104 Y HN -0.113 nan 8.280 nan 0.000 0.463 105 P HA 0.012 nan 4.420 nan 0.000 0.271 105 P C 0.296 177.481 177.300 -0.191 0.000 1.220 105 P CA 0.169 63.014 63.100 -0.425 0.000 0.768 105 P CB 1.035 32.234 31.700 -0.834 0.000 0.848 106 V N 0.028 119.918 119.914 -0.039 0.000 3.497 106 V HA 0.387 4.508 4.120 0.002 0.000 0.272 106 V C -0.005 176.375 176.094 0.477 0.000 1.474 106 V CA 0.456 62.898 62.300 0.237 0.000 1.025 106 V CB -0.494 31.437 31.823 0.181 0.000 0.820 106 V HN 0.481 nan 8.190 nan 0.000 0.437 107 H N -0.217 119.040 119.070 0.313 0.000 3.029 107 H HA 0.573 5.131 4.556 0.002 0.000 0.358 107 H C -1.844 173.700 175.328 0.361 0.000 1.129 107 H CA -0.968 55.304 56.048 0.372 0.000 1.230 107 H CB 1.960 31.834 29.762 0.187 0.000 1.827 107 H HN 0.189 nan 8.280 nan 0.000 0.530 108 F N 6.098 125.778 119.950 -0.449 0.000 2.404 108 F HA 0.329 4.857 4.527 0.002 0.000 0.358 108 F C -0.146 175.321 175.800 -0.555 0.000 1.120 108 F CA -0.199 57.508 58.000 -0.489 0.000 1.144 108 F CB 0.539 38.901 39.000 -1.065 0.000 1.133 108 F HN 0.413 nan 8.300 nan 0.000 0.495 109 V N 4.960 124.515 119.914 -0.599 0.000 2.341 109 V HA 0.067 4.188 4.120 0.002 0.000 0.240 109 V C 0.087 176.026 176.094 -0.259 0.000 1.035 109 V CA 1.278 63.411 62.300 -0.278 0.000 1.033 109 V CB -0.502 31.225 31.823 -0.159 0.000 0.678 109 V HN 0.782 nan 8.190 nan 0.000 0.464 110 K N -1.666 118.413 120.400 -0.534 0.000 2.658 110 K HA 0.360 4.681 4.320 0.002 0.000 0.293 110 K C -1.271 175.187 176.600 -0.237 0.000 1.026 110 K CA -0.667 55.503 56.287 -0.194 0.000 0.871 110 K CB 1.309 33.776 32.500 -0.056 0.000 1.524 110 K HN -0.081 nan 8.250 nan 0.000 0.400 111 T N 0.785 115.403 114.554 0.107 0.000 2.897 111 T HA 0.600 4.951 4.350 0.002 0.000 0.294 111 T C 0.285 175.048 174.700 0.105 0.000 1.004 111 T CA 1.049 63.253 62.100 0.173 0.000 1.106 111 T CB 0.863 69.863 68.868 0.220 0.000 0.949 111 T HN 1.033 nan 8.240 nan 0.000 0.520 112 G N 2.530 111.423 108.800 0.155 0.000 2.710 112 G HA2 -0.118 3.844 3.960 0.002 0.000 0.668 112 G HA3 -0.118 3.844 3.960 0.002 0.000 0.668 112 G C -0.879 174.082 174.900 0.102 0.000 1.320 112 G CA -1.036 44.175 45.100 0.186 0.000 0.860 112 G HN 0.649 nan 8.290 nan 0.000 0.538 113 K N -0.622 119.795 120.400 0.029 0.000 2.414 113 K HA 0.324 4.645 4.320 0.002 0.000 0.272 113 K C 1.272 177.837 176.600 -0.057 0.000 0.993 113 K CA -0.044 56.197 56.287 -0.077 0.000 0.964 113 K CB 0.384 32.775 32.500 -0.182 0.000 0.925 113 K HN 0.698 nan 8.250 nan 0.000 0.487 114 c N 0.000 118.558 118.600 -0.069 0.000 2.653 114 c HA 0.000 4.571 4.570 0.002 0.000 0.325 114 c CA 0.000 56.292 56.329 -0.062 0.000 1.963 114 c CB 0.000 42.473 42.510 -0.062 0.000 2.134 114 c HN 0.000 nan 8.230 nan 0.000 0.568