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 2vpf_1_H DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.113 176.094 0.031 0.000 1.182 14 V CA 0.000 62.317 62.300 0.028 0.000 1.235 14 V CB 0.000 31.842 31.823 0.032 0.000 1.184 15 V N 4.549 124.483 119.914 0.034 0.000 2.488 15 V HA 0.339 4.460 4.120 0.003 0.000 0.277 15 V C 0.500 176.623 176.094 0.049 0.000 1.046 15 V CA -0.674 61.646 62.300 0.033 0.000 0.986 15 V CB 1.344 33.182 31.823 0.025 0.000 0.989 15 V HN 0.747 nan 8.190 nan 0.000 0.475 16 K N 3.473 123.904 120.400 0.051 0.000 2.295 16 K HA 0.134 4.456 4.320 0.003 0.000 0.270 16 K C 0.861 177.521 176.600 0.100 0.000 1.011 16 K CA -0.254 56.084 56.287 0.085 0.000 0.953 16 K CB 0.756 33.303 32.500 0.078 0.000 0.956 16 K HN 0.574 nan 8.250 nan 0.000 0.477 17 F N 2.422 122.385 119.950 0.022 0.000 2.032 17 F HA -0.359 4.170 4.527 0.003 0.000 0.297 17 F C 2.146 177.981 175.800 0.058 0.000 1.125 17 F CA 2.087 60.100 58.000 0.023 0.000 1.202 17 F CB -0.211 38.784 39.000 -0.009 0.000 0.958 17 F HN 0.485 nan 8.300 nan 0.000 0.491 18 M N 0.565 120.195 119.600 0.049 0.000 2.202 18 M HA -0.204 4.277 4.480 0.003 0.000 0.262 18 M C 1.798 178.073 176.300 -0.041 0.000 1.063 18 M CA 1.597 56.897 55.300 0.000 0.000 1.097 18 M CB -0.976 31.700 32.600 0.126 0.000 1.382 18 M HN 0.244 nan 8.290 nan 0.000 0.413 19 D N -0.866 119.515 120.400 -0.031 0.000 2.084 19 D HA -0.103 4.538 4.640 0.003 0.000 0.196 19 D C 1.932 178.202 176.300 -0.050 0.000 0.985 19 D CA 1.583 55.565 54.000 -0.029 0.000 0.826 19 D CB -0.004 40.793 40.800 -0.005 0.000 0.978 19 D HN 0.232 nan 8.370 nan 0.000 0.456 20 V N 0.899 120.771 119.914 -0.070 0.000 2.287 20 V HA -0.277 3.845 4.120 0.003 0.000 0.248 20 V C 2.410 178.473 176.094 -0.052 0.000 1.053 20 V CA 1.670 63.933 62.300 -0.061 0.000 1.027 20 V CB -1.047 30.738 31.823 -0.064 0.000 0.646 20 V HN 0.200 nan 8.190 nan 0.000 0.447 21 Y N 1.073 121.180 120.300 -0.321 0.000 2.151 21 Y HA -0.277 4.275 4.550 0.003 0.000 0.284 21 Y C 2.685 178.512 175.900 -0.122 0.000 1.166 21 Y CA 2.057 59.987 58.100 -0.283 0.000 1.163 21 Y CB -0.541 37.639 38.460 -0.467 0.000 0.974 21 Y HN 0.306 nan 8.280 nan 0.000 0.511 22 Q N -0.733 118.982 119.800 -0.142 0.000 2.123 22 Q HA -0.142 4.200 4.340 0.003 0.000 0.199 22 Q C 2.383 178.296 176.000 -0.145 0.000 0.966 22 Q CA 1.285 56.961 55.803 -0.213 0.000 0.845 22 Q CB -0.052 28.596 28.738 -0.149 0.000 0.907 22 Q HN 0.426 nan 8.270 nan 0.000 0.439 23 R N -0.309 120.141 120.500 -0.083 0.000 2.115 23 R HA -0.069 4.273 4.340 0.003 0.000 0.226 23 R C 2.533 178.856 176.300 0.037 0.000 1.100 23 R CA 1.442 57.511 56.100 -0.052 0.000 0.980 23 R CB -0.033 30.255 30.300 -0.020 0.000 0.875 23 R HN 0.207 nan 8.270 nan 0.000 0.445 24 S N -0.652 115.080 115.700 0.053 0.000 2.425 24 S HA -0.082 4.390 4.470 0.003 0.000 0.225 24 S C 0.674 175.351 174.600 0.128 0.000 1.024 24 S CA -0.233 58.024 58.200 0.096 0.000 0.951 24 S CB -0.274 62.972 63.200 0.077 0.000 0.796 24 S HN 0.265 nan 8.310 nan 0.000 0.498 25 Y N 2.572 122.857 120.300 -0.025 0.000 2.811 25 Y HA 0.116 4.668 4.550 0.003 0.000 0.334 25 Y C 0.955 176.914 175.900 0.098 0.000 1.247 25 Y CA -0.617 57.466 58.100 -0.028 0.000 1.526 25 Y CB 0.040 38.383 38.460 -0.195 0.000 1.284 25 Y HN 0.436 nan 8.280 nan 0.000 0.586 26 c N 9.823 128.170 118.600 -0.422 0.000 1.608 26 c HA -0.005 4.567 4.570 0.003 0.000 0.446 26 c C -0.204 173.935 174.090 0.081 0.000 1.493 26 c CA 0.846 57.035 56.329 -0.233 0.000 1.582 26 c CB -2.592 39.636 42.510 -0.470 0.000 2.929 26 c HN 0.965 nan 8.230 nan 0.000 0.594 27 H N 3.345 122.393 119.070 -0.037 0.000 2.987 27 H HA 0.436 4.994 4.556 0.003 0.000 0.316 27 H C -3.440 171.895 175.328 0.013 0.000 1.380 27 H CA -1.894 54.159 56.048 0.008 0.000 1.160 27 H CB 0.487 30.265 29.762 0.028 0.000 1.865 27 H HN 0.248 nan 8.280 nan 0.000 0.521 28 P HA 0.233 nan 4.420 nan 0.000 0.266 28 P C -0.264 176.938 177.300 -0.163 0.000 1.215 28 P CA 0.236 63.303 63.100 -0.054 0.000 0.763 28 P CB 0.345 32.078 31.700 0.055 0.000 0.806 29 I N 1.440 121.881 120.570 -0.214 0.000 2.647 29 I HA 0.277 4.448 4.170 0.003 0.000 0.295 29 I C 0.018 176.077 176.117 -0.096 0.000 1.078 29 I CA -1.336 59.859 61.300 -0.174 0.000 1.048 29 I CB 2.118 39.951 38.000 -0.279 0.000 1.239 29 I HN 0.202 nan 8.210 nan 0.000 0.421 30 E N 4.253 124.421 120.200 -0.054 0.000 2.493 30 E HA 0.086 4.438 4.350 0.003 0.000 0.255 30 E C -1.202 175.358 176.600 -0.067 0.000 0.999 30 E CA 0.532 56.899 56.400 -0.055 0.000 0.934 30 E CB 0.544 30.222 29.700 -0.036 0.000 0.940 30 E HN 0.501 nan 8.360 nan 0.000 0.473 31 T N 5.182 119.687 114.554 -0.083 0.000 2.886 31 T HA 0.294 4.646 4.350 0.003 0.000 0.292 31 T C -0.931 173.716 174.700 -0.089 0.000 1.012 31 T CA -0.820 61.230 62.100 -0.083 0.000 0.982 31 T CB 0.868 69.677 68.868 -0.097 0.000 1.018 31 T HN 0.241 nan 8.240 nan 0.000 0.451 32 L N 3.756 124.935 121.223 -0.074 0.000 2.260 32 L HA 0.506 4.848 4.340 0.003 0.000 0.289 32 L C -0.275 176.546 176.870 -0.081 0.000 1.057 32 L CA -0.349 54.443 54.840 -0.081 0.000 0.811 32 L CB 0.793 42.817 42.059 -0.059 0.000 1.184 32 L HN 0.459 nan 8.230 nan 0.000 0.429 33 V N 3.019 122.866 119.914 -0.111 0.000 2.459 33 V HA 0.239 4.360 4.120 0.003 0.000 0.295 33 V C -0.001 176.045 176.094 -0.080 0.000 1.029 33 V CA -1.115 61.130 62.300 -0.092 0.000 0.874 33 V CB 2.089 33.843 31.823 -0.115 0.000 0.985 33 V HN 0.680 nan 8.190 nan 0.000 0.438 34 D N 2.720 123.111 120.400 -0.016 0.000 2.458 34 D HA 0.137 4.778 4.640 0.003 0.000 0.243 34 D C 1.037 177.371 176.300 0.057 0.000 1.146 34 D CA 0.268 54.290 54.000 0.037 0.000 0.877 34 D CB 0.830 41.682 40.800 0.087 0.000 1.176 34 D HN 0.462 nan 8.370 nan 0.000 0.461 35 I N 3.143 123.747 120.570 0.057 0.000 2.286 35 I HA -0.153 4.019 4.170 0.003 0.000 0.245 35 I C 1.795 177.978 176.117 0.110 0.000 1.104 35 I CA 0.409 61.722 61.300 0.022 0.000 1.397 35 I CB -0.219 37.613 38.000 -0.280 0.000 1.072 35 I HN 0.537 nan 8.210 nan 0.000 0.417 36 F N 1.707 121.733 119.950 0.127 0.000 2.216 36 F HA -0.267 4.260 4.527 0.000 0.000 0.300 36 F C 2.626 178.527 175.800 0.167 0.000 1.085 36 F CA 1.745 59.898 58.000 0.254 0.000 1.326 36 F CB -0.457 38.723 39.000 0.300 0.000 1.027 36 F HN 0.079 nan 8.300 nan 0.000 0.497 37 Q N 0.113 119.936 119.800 0.038 0.000 2.112 37 Q HA -0.237 4.104 4.340 0.003 0.000 0.206 37 Q C 1.831 177.766 176.000 -0.108 0.000 0.987 37 Q CA 2.062 57.830 55.803 -0.059 0.000 0.858 37 Q CB -0.159 28.591 28.738 0.020 0.000 0.905 37 Q HN 0.390 nan 8.270 nan 0.000 0.420 38 E N -0.682 119.500 120.200 -0.030 0.000 2.299 38 E HA -0.075 4.276 4.350 0.003 0.000 0.193 38 E C -0.006 176.409 176.600 -0.309 0.000 0.998 38 E CA 0.652 57.002 56.400 -0.083 0.000 0.851 38 E CB 0.255 30.027 29.700 0.120 0.000 0.795 38 E HN 0.421 nan 8.360 nan 0.000 0.492 39 Y N 0.890 121.101 120.300 -0.148 0.000 2.553 39 Y HA 0.202 4.753 4.550 0.002 0.000 0.369 39 Y C -1.610 174.166 175.900 -0.207 0.000 0.964 39 Y CA -1.999 56.025 58.100 -0.126 0.000 1.156 39 Y CB 1.087 39.506 38.460 -0.069 0.000 1.218 39 Y HN -0.013 nan 8.280 nan 0.000 0.630 40 P HA -0.117 nan 4.420 nan 0.000 0.237 40 P C 0.586 177.793 177.300 -0.155 0.000 1.178 40 P CA 1.129 63.914 63.100 -0.525 0.000 0.766 40 P CB 0.384 31.851 31.700 -0.388 0.000 0.876 41 D N -0.038 120.375 120.400 0.022 0.000 2.336 41 D HA -0.078 4.564 4.640 0.003 0.000 0.229 41 D C 0.358 176.814 176.300 0.261 0.000 1.061 41 D CA 0.286 54.364 54.000 0.130 0.000 0.875 41 D CB -0.385 40.471 40.800 0.094 0.000 0.904 41 D HN 0.250 nan 8.370 nan 0.000 0.525 42 E N 0.664 121.116 120.200 0.420 0.000 3.012 42 E HA 0.190 4.541 4.350 0.003 0.000 0.228 42 E C 0.980 177.905 176.600 0.541 0.000 1.184 42 E CA -0.284 56.438 56.400 0.537 0.000 1.407 42 E CB 0.692 30.833 29.700 0.736 0.000 1.438 42 E HN 0.245 nan 8.360 nan 0.000 0.435 43 I N 1.835 122.644 120.570 0.398 0.000 2.493 43 I HA -0.219 3.953 4.170 0.003 0.000 0.254 43 I C 2.277 178.364 176.117 -0.051 0.000 1.160 43 I CA 1.172 62.577 61.300 0.176 0.000 1.445 43 I CB 0.274 38.367 38.000 0.154 0.000 1.086 43 I HN 0.208 nan 8.210 nan 0.000 0.433 44 E N 0.250 120.381 120.200 -0.115 0.000 2.418 44 E HA -0.166 4.185 4.350 0.003 0.000 0.197 44 E C -0.463 175.852 176.600 -0.476 0.000 1.026 44 E CA 0.570 56.782 56.400 -0.314 0.000 0.862 44 E CB -0.347 29.106 29.700 -0.412 0.000 0.799 44 E HN 0.449 nan 8.360 nan 0.000 0.518 45 Y N 0.751 120.943 120.300 -0.181 0.000 2.509 45 Y HA 0.470 5.023 4.550 0.005 0.000 0.341 45 Y C 0.631 176.181 175.900 -0.584 0.000 1.038 45 Y CA -1.448 56.430 58.100 -0.371 0.000 1.089 45 Y CB 1.498 39.662 38.460 -0.494 0.000 1.241 45 Y HN -0.082 nan 8.280 nan 0.000 0.468 46 I N -0.582 119.762 120.570 -0.377 0.000 2.562 46 I HA 0.652 4.823 4.170 0.003 0.000 0.301 46 I C -1.527 174.300 176.117 -0.483 0.000 1.003 46 I CA -0.882 60.174 61.300 -0.407 0.000 1.127 46 I CB 1.757 39.640 38.000 -0.195 0.000 1.304 46 I HN 0.264 nan 8.210 nan 0.000 0.446 47 F N 3.091 123.066 119.950 0.042 0.000 2.450 47 F HA 0.583 5.111 4.527 0.002 0.000 0.332 47 F C 0.193 175.997 175.800 0.008 0.000 1.093 47 F CA -0.607 57.410 58.000 0.027 0.000 1.003 47 F CB 1.638 40.671 39.000 0.055 0.000 1.151 47 F HN 0.457 nan 8.300 nan 0.000 0.474 48 K N 4.979 125.477 120.400 0.163 0.000 2.463 48 K HA 0.447 4.769 4.320 0.003 0.000 0.255 48 K C -2.852 173.793 176.600 0.076 0.000 0.942 48 K CA -2.075 54.265 56.287 0.087 0.000 0.814 48 K CB 1.819 34.340 32.500 0.035 0.000 1.122 48 K HN 0.257 nan 8.250 nan 0.000 0.425 49 P HA -0.005 nan 4.420 nan 0.000 0.273 49 P C 0.124 177.472 177.300 0.079 0.000 1.250 49 P CA -0.156 62.968 63.100 0.040 0.000 0.793 49 P CB 0.921 32.622 31.700 0.001 0.000 1.011 50 S N -1.336 114.412 115.700 0.080 0.000 2.575 50 S HA 0.123 4.594 4.470 0.003 0.000 0.215 50 S C 0.926 175.569 174.600 0.072 0.000 0.966 50 S CA -0.211 58.072 58.200 0.139 0.000 0.911 50 S CB -1.267 62.017 63.200 0.140 0.000 0.780 50 S HN 0.709 nan 8.310 nan 0.000 0.514 51 C N 0.251 119.549 119.300 -0.003 0.000 3.044 51 C HA 0.980 5.441 4.460 0.003 0.000 0.315 51 C C -0.501 174.396 174.990 -0.154 0.000 1.320 51 C CA -0.736 58.241 59.018 -0.069 0.000 1.582 51 C CB 1.166 28.876 27.740 -0.049 0.000 2.039 51 C HN 0.550 nan 8.230 nan 0.000 0.466 52 V N -2.832 116.932 119.914 -0.250 0.000 2.925 52 V HA 0.834 4.955 4.120 0.003 0.000 0.311 52 V C -3.006 172.937 176.094 -0.251 0.000 1.104 52 V CA -1.991 60.116 62.300 -0.321 0.000 0.954 52 V CB 1.744 33.178 31.823 -0.650 0.000 1.022 52 V HN 0.865 nan 8.190 nan 0.000 0.427 53 P HA 0.512 nan 4.420 nan 0.000 0.280 53 P C -1.010 176.203 177.300 -0.144 0.000 1.300 53 P CA 0.046 63.064 63.100 -0.136 0.000 0.785 53 P CB 0.707 32.351 31.700 -0.094 0.000 0.874 54 L N 3.600 124.738 121.223 -0.142 0.000 2.370 54 L HA 0.520 4.862 4.340 0.003 0.000 0.266 54 L C 0.472 177.272 176.870 -0.117 0.000 1.002 54 L CA -1.203 53.558 54.840 -0.131 0.000 0.818 54 L CB 1.967 43.931 42.059 -0.157 0.000 1.325 54 L HN 0.136 nan 8.230 nan 0.000 0.418 55 M N 3.426 122.969 119.600 -0.096 0.000 2.184 55 M HA 0.336 4.818 4.480 0.003 0.000 0.351 55 M C -0.422 175.788 176.300 -0.151 0.000 1.395 55 M CA 0.245 55.496 55.300 -0.082 0.000 1.117 55 M CB 0.195 32.777 32.600 -0.030 0.000 1.708 55 M HN 0.428 nan 8.290 nan 0.000 0.468 56 R N 1.466 121.876 120.500 -0.150 0.000 2.698 56 R HA 0.403 4.744 4.340 0.003 0.000 0.275 56 R C -1.219 175.085 176.300 0.007 0.000 1.001 56 R CA -0.605 55.376 56.100 -0.198 0.000 0.896 56 R CB 1.504 31.646 30.300 -0.264 0.000 1.218 56 R HN 0.685 nan 8.270 nan 0.000 0.462 57 c N 1.522 120.289 118.600 0.279 0.000 2.596 57 c HA 0.500 5.072 4.570 0.003 0.000 0.414 57 c C 1.297 175.367 174.090 -0.034 0.000 1.396 57 c CA 0.378 56.755 56.329 0.080 0.000 1.698 57 c CB -0.488 42.064 42.510 0.070 0.000 2.572 57 c HN 0.847 nan 8.230 nan 0.000 0.604 58 G N 1.066 109.783 108.800 -0.139 0.000 2.788 58 G HA2 0.810 4.771 3.960 0.003 0.000 0.293 58 G HA3 0.810 4.771 3.960 0.003 0.000 0.293 58 G C -0.384 174.423 174.900 -0.154 0.000 1.392 58 G CA 0.420 45.435 45.100 -0.141 0.000 0.810 58 G HN 1.664 nan 8.290 nan 0.000 0.508 59 G N -2.086 106.652 108.800 -0.104 0.000 2.698 59 G HA2 0.305 4.266 3.960 0.003 0.000 0.225 59 G HA3 0.305 4.266 3.960 0.003 0.000 0.225 59 G C 0.236 175.080 174.900 -0.093 0.000 1.345 59 G CA 0.212 45.272 45.100 -0.066 0.000 0.871 59 G HN 2.267 nan 8.290 nan 0.000 0.540 60 C N -2.412 116.830 119.300 -0.097 0.000 2.595 60 C HA 0.781 5.243 4.460 0.003 0.000 0.338 60 C C 1.525 176.372 174.990 -0.238 0.000 1.219 60 C CA -0.136 58.816 59.018 -0.110 0.000 1.811 60 C CB 1.064 28.791 27.740 -0.022 0.000 2.313 60 C HN 1.189 nan 8.230 nan 0.000 0.499 61 c N 0.914 119.412 118.600 -0.171 0.000 2.926 61 c HA 0.247 4.819 4.570 0.003 0.000 0.272 61 c C 0.738 174.858 174.090 0.050 0.000 1.249 61 c CA -0.019 56.199 56.329 -0.185 0.000 1.691 61 c CB -2.046 40.395 42.510 -0.116 0.000 1.983 61 c HN 1.007 nan 8.230 nan 0.000 0.615 62 N N 2.196 120.945 118.700 0.080 0.000 2.758 62 N HA -0.168 4.574 4.740 0.003 0.000 0.248 62 N C -0.923 174.660 175.510 0.122 0.000 1.076 62 N CA 2.044 55.184 53.050 0.151 0.000 0.696 62 N CB -1.222 37.441 38.487 0.294 0.000 0.979 62 N HN 0.916 nan 8.380 nan 0.000 0.550 63 D N -2.370 118.076 120.400 0.075 0.000 2.474 63 D HA 0.101 4.742 4.640 0.003 0.000 0.199 63 D C 0.048 176.368 176.300 0.034 0.000 1.151 63 D CA -0.508 53.526 54.000 0.057 0.000 0.785 63 D CB 0.208 41.047 40.800 0.066 0.000 2.567 63 D HN 0.003 nan 8.370 nan 0.000 0.491 64 E N 1.690 121.906 120.200 0.027 0.000 2.516 64 E HA 0.129 4.480 4.350 0.003 0.000 0.199 64 E C 1.770 178.377 176.600 0.013 0.000 1.069 64 E CA 0.666 57.076 56.400 0.016 0.000 0.876 64 E CB 0.183 29.892 29.700 0.015 0.000 0.843 64 E HN 0.567 nan 8.360 nan 0.000 0.530 65 G N 0.391 109.201 108.800 0.017 0.000 2.813 65 G HA2 0.065 4.026 3.960 0.003 0.000 0.209 65 G HA3 0.065 4.026 3.960 0.003 0.000 0.209 65 G C 0.471 175.377 174.900 0.010 0.000 1.150 65 G CA 0.016 45.124 45.100 0.014 0.000 0.785 65 G HN 0.017 nan 8.290 nan 0.000 0.535 66 L N 0.258 121.487 121.223 0.010 0.000 2.333 66 L HA 0.591 4.933 4.340 0.003 0.000 0.269 66 L C -0.486 176.374 176.870 -0.017 0.000 1.010 66 L CA -1.023 53.818 54.840 0.001 0.000 0.818 66 L CB 2.190 44.256 42.059 0.011 0.000 1.306 66 L HN 0.259 nan 8.230 nan 0.000 0.430 67 E N 0.234 120.417 120.200 -0.027 0.000 2.317 67 E HA 0.334 4.685 4.350 0.003 0.000 0.270 67 E C -1.490 175.074 176.600 -0.062 0.000 0.885 67 E CA -0.871 55.503 56.400 -0.042 0.000 0.760 67 E CB 2.165 31.846 29.700 -0.032 0.000 1.227 67 E HN 0.477 nan 8.360 nan 0.000 0.434 68 c N 3.187 121.738 118.600 -0.081 0.000 2.373 68 c HA 0.580 5.151 4.570 0.003 0.000 0.354 68 c C 0.112 174.155 174.090 -0.078 0.000 1.249 68 c CA -0.031 56.238 56.329 -0.099 0.000 1.784 68 c CB -1.274 41.158 42.510 -0.130 0.000 2.408 68 c HN 0.517 nan 8.230 nan 0.000 0.542 69 V N 4.570 124.436 119.914 -0.080 0.000 3.040 69 V HA 0.818 4.940 4.120 0.003 0.000 0.312 69 V C -2.743 173.266 176.094 -0.142 0.000 1.115 69 V CA -2.205 60.035 62.300 -0.101 0.000 0.998 69 V CB 1.934 33.708 31.823 -0.082 0.000 1.042 69 V HN 0.684 nan 8.190 nan 0.000 0.433 70 P HA 0.322 nan 4.420 nan 0.000 0.286 70 P C 0.250 177.437 177.300 -0.188 0.000 1.269 70 P CA 0.074 62.976 63.100 -0.331 0.000 0.787 70 P CB 1.434 32.647 31.700 -0.812 0.000 0.920 71 T N -1.231 113.252 114.554 -0.118 0.000 3.003 71 T HA 0.234 4.586 4.350 0.003 0.000 0.261 71 T C 0.214 174.885 174.700 -0.047 0.000 1.003 71 T CA -0.018 62.042 62.100 -0.068 0.000 0.917 71 T CB 0.372 69.217 68.868 -0.038 0.000 1.084 71 T HN 0.472 nan 8.240 nan 0.000 0.522 72 E N 0.957 121.130 120.200 -0.045 0.000 2.321 72 E HA 0.365 4.716 4.350 0.003 0.000 0.281 72 E C -1.527 175.079 176.600 0.011 0.000 0.910 72 E CA -0.558 55.835 56.400 -0.012 0.000 0.770 72 E CB 1.965 31.667 29.700 0.003 0.000 1.225 72 E HN 0.602 nan 8.360 nan 0.000 0.417 73 E N 1.577 121.794 120.200 0.030 0.000 2.423 73 E HA 0.804 5.156 4.350 0.003 0.000 0.269 73 E C -1.046 175.587 176.600 0.055 0.000 0.948 73 E CA -0.853 55.592 56.400 0.075 0.000 0.802 73 E CB 2.018 31.769 29.700 0.086 0.000 1.339 73 E HN 0.416 nan 8.360 nan 0.000 0.445 74 S N -0.046 115.692 115.700 0.064 0.000 2.655 74 S HA 0.428 4.899 4.470 0.003 0.000 0.266 74 S C -1.294 173.333 174.600 0.044 0.000 1.149 74 S CA -1.154 57.072 58.200 0.043 0.000 0.818 74 S CB 0.561 63.783 63.200 0.037 0.000 1.130 74 S HN 0.635 nan 8.310 nan 0.000 0.476 75 N N -0.557 118.164 118.700 0.035 0.000 2.384 75 N HA 0.787 5.528 4.740 0.003 0.000 0.301 75 N C -1.393 174.147 175.510 0.049 0.000 1.133 75 N CA -0.776 52.298 53.050 0.041 0.000 0.853 75 N CB 1.932 40.431 38.487 0.020 0.000 1.241 75 N HN 0.684 nan 8.380 nan 0.000 0.502 76 I N 0.082 120.699 120.570 0.079 0.000 2.769 76 I HA 0.394 4.566 4.170 0.003 0.000 0.298 76 I C -1.162 175.027 176.117 0.121 0.000 1.128 76 I CA -0.321 61.031 61.300 0.087 0.000 1.031 76 I CB 2.097 40.146 38.000 0.082 0.000 1.235 76 I HN 0.413 nan 8.210 nan 0.000 0.423 77 T N 7.876 122.483 114.554 0.088 0.000 2.797 77 T HA 0.641 4.992 4.350 0.003 0.000 0.279 77 T C -0.535 174.227 174.700 0.104 0.000 0.991 77 T CA -0.463 61.685 62.100 0.080 0.000 0.979 77 T CB 1.189 70.075 68.868 0.030 0.000 0.943 77 T HN 0.439 nan 8.240 nan 0.000 0.444 78 M N 2.211 121.899 119.600 0.147 0.000 2.501 78 M HA 0.371 4.852 4.480 0.003 0.000 0.293 78 M C -0.602 175.757 176.300 0.098 0.000 1.192 78 M CA -0.827 54.552 55.300 0.132 0.000 0.886 78 M CB 2.807 35.511 32.600 0.172 0.000 1.710 78 M HN 0.375 nan 8.290 nan 0.000 0.457 79 Q N 2.870 122.706 119.800 0.059 0.000 2.337 79 Q HA 0.479 4.820 4.340 0.003 0.000 0.255 79 Q C -1.064 174.963 176.000 0.046 0.000 0.997 79 Q CA 0.021 55.848 55.803 0.040 0.000 0.925 79 Q CB 0.960 29.714 28.738 0.027 0.000 1.212 79 Q HN 0.400 nan 8.270 nan 0.000 0.436 80 I N 2.548 123.148 120.570 0.050 0.000 2.569 80 I HA 0.319 4.491 4.170 0.003 0.000 0.296 80 I C -0.109 176.048 176.117 0.067 0.000 1.028 80 I CA -0.856 60.486 61.300 0.071 0.000 1.082 80 I CB 1.778 39.837 38.000 0.099 0.000 1.264 80 I HN 0.644 nan 8.210 nan 0.000 0.429 81 M N 5.745 125.387 119.600 0.070 0.000 2.105 81 M HA 0.278 4.760 4.480 0.003 0.000 0.350 81 M C -0.289 176.039 176.300 0.047 0.000 1.308 81 M CA -0.185 55.139 55.300 0.041 0.000 1.108 81 M CB 0.304 32.914 32.600 0.017 0.000 1.622 81 M HN 0.445 nan 8.290 nan 0.000 0.468 82 R N 5.612 126.109 120.500 -0.005 0.000 2.229 82 R HA 0.540 4.881 4.340 0.003 0.000 0.328 82 R C -1.174 175.076 176.300 -0.084 0.000 1.009 82 R CA -0.316 55.720 56.100 -0.106 0.000 0.864 82 R CB 0.906 31.048 30.300 -0.264 0.000 1.085 82 R HN 0.733 nan 8.270 nan 0.000 0.453 83 I N 2.987 123.510 120.570 -0.079 0.000 2.406 83 I HA 0.233 4.405 4.170 0.003 0.000 0.290 83 I C -0.064 176.060 176.117 0.011 0.000 0.999 83 I CA -0.535 60.730 61.300 -0.059 0.000 1.124 83 I CB 1.866 39.804 38.000 -0.103 0.000 1.289 83 I HN 0.280 nan 8.210 nan 0.000 0.441 84 K N 8.479 128.887 120.400 0.014 0.000 2.334 84 K HA 0.450 4.771 4.320 0.003 0.000 0.265 84 K C -2.523 174.001 176.600 -0.127 0.000 1.039 84 K CA -1.716 54.529 56.287 -0.069 0.000 0.920 84 K CB 1.050 33.525 32.500 -0.043 0.000 1.160 84 K HN 0.133 nan 8.250 nan 0.000 0.451 85 P HA -0.097 nan 4.420 nan 0.000 0.261 85 P C -0.813 176.290 177.300 -0.328 0.000 1.173 85 P CA 0.590 63.475 63.100 -0.358 0.000 0.760 85 P CB 0.283 31.721 31.700 -0.437 0.000 0.783 86 H N 0.699 119.740 119.070 -0.048 0.000 3.631 86 H HA -0.190 4.367 4.556 0.001 0.000 0.202 86 H C -0.152 175.157 175.328 -0.033 0.000 1.029 86 H CA 1.358 57.383 56.048 -0.038 0.000 1.208 86 H CB -1.724 28.017 29.762 -0.036 0.000 1.124 86 H HN 0.636 nan 8.280 nan 0.000 0.329 87 Q N 0.230 120.044 119.800 0.022 0.000 2.215 87 Q HA 0.475 4.816 4.340 0.003 0.000 0.337 87 Q C 0.758 176.756 176.000 -0.004 0.000 0.887 87 Q CA 0.262 56.077 55.803 0.020 0.000 1.134 87 Q CB 1.851 30.599 28.738 0.018 0.000 1.303 87 Q HN 0.553 nan 8.270 nan 0.000 0.421 88 G N 1.320 110.092 108.800 -0.047 0.000 2.730 88 G HA2 -0.172 3.790 3.960 0.003 0.000 0.686 88 G HA3 -0.172 3.790 3.960 0.003 0.000 0.686 88 G C -1.133 173.611 174.900 -0.262 0.000 1.343 88 G CA -1.012 44.006 45.100 -0.137 0.000 0.826 88 G HN 0.192 nan 8.290 nan 0.000 0.582 89 Q N 0.674 120.173 119.800 -0.501 0.000 2.305 89 Q HA 0.724 5.066 4.340 0.003 0.000 0.271 89 Q C -0.705 174.871 176.000 -0.707 0.000 1.046 89 Q CA -0.847 54.693 55.803 -0.438 0.000 0.798 89 Q CB 2.259 30.867 28.738 -0.216 0.000 1.286 89 Q HN 0.710 nan 8.270 nan 0.000 0.435 90 H N 1.397 120.464 119.070 -0.006 0.000 2.865 90 H HA 0.478 5.035 4.556 0.002 0.000 0.362 90 H C -0.675 174.640 175.328 -0.020 0.000 1.114 90 H CA -0.633 55.408 56.048 -0.011 0.000 1.208 90 H CB 1.529 31.284 29.762 -0.012 0.000 1.727 90 H HN 0.542 nan 8.280 nan 0.000 0.534 91 I N 1.738 122.367 120.570 0.099 0.000 2.395 91 I HA 0.459 4.630 4.170 0.003 0.000 0.289 91 I C 0.839 176.980 176.117 0.040 0.000 1.023 91 I CA 0.109 61.439 61.300 0.051 0.000 1.350 91 I CB 1.385 39.408 38.000 0.037 0.000 1.409 91 I HN 0.634 nan 8.210 nan 0.000 0.507 92 G N 4.470 113.280 108.800 0.016 0.000 2.692 92 G HA2 0.410 4.371 3.960 0.003 0.000 0.291 92 G HA3 0.410 4.371 3.960 0.003 0.000 0.291 92 G C -1.474 173.414 174.900 -0.020 0.000 1.423 92 G CA -0.611 44.484 45.100 -0.009 0.000 0.843 92 G HN 0.541 nan 8.290 nan 0.000 0.486 93 E N 0.397 120.579 120.200 -0.030 0.000 2.289 93 E HA 0.389 4.741 4.350 0.003 0.000 0.278 93 E C -0.341 176.204 176.600 -0.091 0.000 1.032 93 E CA 0.244 56.623 56.400 -0.034 0.000 0.854 93 E CB 1.314 30.999 29.700 -0.024 0.000 1.046 93 E HN 0.273 nan 8.360 nan 0.000 0.409 94 M N 1.799 121.330 119.600 -0.114 0.000 2.326 94 M HA 0.231 4.713 4.480 0.003 0.000 0.306 94 M C -0.457 175.637 176.300 -0.344 0.000 1.054 94 M CA -0.640 54.472 55.300 -0.313 0.000 0.922 94 M CB 2.366 34.676 32.600 -0.485 0.000 1.632 94 M HN 0.289 nan 8.290 nan 0.000 0.436 95 S N 2.312 117.772 115.700 -0.400 0.000 2.508 95 S HA 0.823 5.295 4.470 0.003 0.000 0.284 95 S C -1.357 172.921 174.600 -0.537 0.000 1.192 95 S CA -0.375 57.657 58.200 -0.279 0.000 1.070 95 S CB 0.502 63.630 63.200 -0.119 0.000 1.004 95 S HN 0.462 nan 8.310 nan 0.000 0.493 96 F N 2.472 122.448 119.950 0.044 0.000 2.588 96 F HA 0.543 5.071 4.527 0.002 0.000 0.314 96 F C -0.318 175.473 175.800 -0.015 0.000 1.069 96 F CA -1.024 56.989 58.000 0.021 0.000 0.931 96 F CB 1.451 40.452 39.000 0.001 0.000 1.260 96 F HN 0.429 nan 8.300 nan 0.000 0.465 97 L N 2.437 123.745 121.223 0.142 0.000 2.326 97 L HA 0.437 4.778 4.340 0.003 0.000 0.278 97 L C -0.634 176.242 176.870 0.010 0.000 1.092 97 L CA 0.273 55.149 54.840 0.061 0.000 0.810 97 L CB 0.708 42.789 42.059 0.036 0.000 1.153 97 L HN 0.601 nan 8.230 nan 0.000 0.439 98 Q N 2.939 122.746 119.800 0.012 0.000 2.458 98 Q HA 0.429 4.771 4.340 0.003 0.000 0.282 98 Q C -1.409 174.630 176.000 0.065 0.000 1.106 98 Q CA -0.844 54.930 55.803 -0.047 0.000 0.814 98 Q CB 2.212 30.947 28.738 -0.006 0.000 1.425 98 Q HN 0.667 nan 8.270 nan 0.000 0.437 99 H N 0.504 119.572 119.070 -0.004 0.000 2.481 99 H HA 0.239 4.797 4.556 0.002 0.000 0.333 99 H C -0.162 175.165 175.328 -0.002 0.000 1.066 99 H CA -0.561 55.483 56.048 -0.008 0.000 1.209 99 H CB 1.242 30.992 29.762 -0.020 0.000 1.445 99 H HN 0.580 nan 8.280 nan 0.000 0.488 100 N N 1.480 120.252 118.700 0.120 0.000 2.415 100 N HA 0.056 4.798 4.740 0.003 0.000 0.174 100 N C -0.423 175.122 175.510 0.059 0.000 1.048 100 N CA 0.569 53.661 53.050 0.071 0.000 0.895 100 N CB 0.757 39.274 38.487 0.049 0.000 1.036 100 N HN 0.413 nan 8.380 nan 0.000 0.449 101 K N -0.384 120.043 120.400 0.044 0.000 2.502 101 K HA 0.569 4.890 4.320 0.003 0.000 0.257 101 K C -1.510 175.090 176.600 0.001 0.000 0.938 101 K CA -0.652 55.653 56.287 0.029 0.000 0.819 101 K CB 2.507 35.017 32.500 0.017 0.000 1.333 101 K HN -0.061 nan 8.250 nan 0.000 0.434 102 c N 0.747 119.354 118.600 0.012 0.000 2.971 102 c HA 0.653 5.224 4.570 0.003 0.000 0.310 102 c C -0.984 173.109 174.090 0.004 0.000 1.285 102 c CA -0.788 55.531 56.329 -0.016 0.000 1.593 102 c CB 1.591 44.095 42.510 -0.011 0.000 2.076 102 c HN 1.013 nan 8.230 nan 0.000 0.472 103 E N -0.682 119.508 120.200 -0.017 0.000 2.392 103 E HA 0.540 4.892 4.350 0.003 0.000 0.279 103 E C -1.784 174.803 176.600 -0.022 0.000 0.964 103 E CA -0.549 55.855 56.400 0.006 0.000 0.777 103 E CB 0.926 30.631 29.700 0.009 0.000 1.249 103 E HN 0.616 nan 8.360 nan 0.000 0.449 104 c N 2.440 121.040 118.600 -0.000 0.000 2.303 104 c HA 0.516 5.088 4.570 0.003 0.000 0.341 104 c C 0.095 174.188 174.090 0.005 0.000 1.244 104 c CA -0.392 55.923 56.329 -0.024 0.000 1.765 104 c CB -0.959 41.537 42.510 -0.023 0.000 2.379 104 c HN 0.512 nan 8.230 nan 0.000 0.530 105 R N 3.127 123.621 120.500 -0.010 0.000 2.711 105 R HA 0.447 4.789 4.340 0.003 0.000 0.284 105 R C -2.713 173.585 176.300 -0.003 0.000 0.968 105 R CA -1.584 54.514 56.100 -0.004 0.000 0.924 105 R CB 1.674 31.967 30.300 -0.013 0.000 1.162 105 R HN 0.360 nan 8.270 nan 0.000 0.465 106 P HA -0.004 nan 4.420 nan 0.000 0.265 106 P C -0.604 176.695 177.300 -0.002 0.000 1.193 106 P CA 0.186 63.289 63.100 0.004 0.000 0.765 106 P CB 0.516 32.220 31.700 0.007 0.000 0.823 107 K N 0.000 120.399 120.400 -0.002 0.000 2.780 107 K HA 0.000 4.322 4.320 0.003 0.000 0.191 107 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 107 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543