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 3kxb_1_F DATA FIRST_RESID 17 DATA SEQUENCE RHRKVLRDNI QGITKPAIRR LARRGGVKRI SGLIYEETRG VLKVFLENVI DATA SEQUENCE RDAVTYTEHA KRKTVTAMDV VYALKRQGRT LYGFGG 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.141 176.300 -0.265 0.000 0.893 17 R CA 0.000 56.073 56.100 -0.044 0.000 0.921 17 R CB 0.000 30.370 30.300 0.117 0.000 0.687 18 H N -0.540 118.531 119.070 0.002 0.000 3.161 18 H HA 0.637 5.193 4.556 -0.000 0.000 0.285 18 H C -1.169 174.161 175.328 0.003 0.000 1.588 18 H CA -0.179 55.871 56.048 0.003 0.000 1.218 18 H CB 1.341 31.105 29.762 0.003 0.000 1.841 18 H HN 0.286 nan 8.280 nan 0.000 0.623 19 R N 1.491 122.088 120.500 0.162 0.000 1.172 19 R HA -0.099 4.241 4.340 0.000 0.000 0.424 19 R C -1.426 174.904 176.300 0.050 0.000 1.297 19 R CA -0.118 56.033 56.100 0.085 0.000 0.794 19 R CB -0.200 30.141 30.300 0.068 0.000 2.751 19 R HN 0.619 nan 8.270 nan 0.000 0.511 20 K N 2.439 122.864 120.400 0.041 0.000 2.098 20 K HA 0.367 4.687 4.320 0.000 0.000 0.261 20 K C 0.220 176.834 176.600 0.022 0.000 0.987 20 K CA -0.312 55.991 56.287 0.026 0.000 0.916 20 K CB 1.365 33.879 32.500 0.023 0.000 1.039 20 K HN 0.397 nan 8.250 nan 0.000 0.455 21 V N 1.778 121.702 119.914 0.017 0.000 2.488 21 V HA 0.319 4.439 4.120 0.000 0.000 0.277 21 V C -0.012 176.090 176.094 0.013 0.000 1.046 21 V CA -0.690 61.618 62.300 0.014 0.000 0.986 21 V CB 0.208 32.038 31.823 0.012 0.000 0.989 21 V HN 0.489 nan 8.190 nan 0.000 0.475 22 L N 7.488 128.719 121.223 0.013 0.000 2.281 22 L HA 0.733 5.073 4.340 0.000 0.000 0.285 22 L C 0.573 177.450 176.870 0.011 0.000 1.074 22 L CA -0.131 54.716 54.840 0.012 0.000 0.817 22 L CB 0.543 42.609 42.059 0.012 0.000 1.168 22 L HN 0.958 nan 8.230 nan 0.000 0.434 23 R N 0.636 121.142 120.500 0.011 0.000 2.716 23 R HA 0.323 4.663 4.340 0.000 0.000 0.271 23 R C -1.024 175.282 176.300 0.010 0.000 1.028 23 R CA -1.109 54.997 56.100 0.010 0.000 0.883 23 R CB 0.711 31.017 30.300 0.009 0.000 1.250 23 R HN 0.349 nan 8.270 nan 0.000 0.465 24 D N 0.429 120.835 120.400 0.011 0.000 2.859 24 D HA -0.172 4.468 4.640 0.000 0.000 0.215 24 D C -0.178 176.129 176.300 0.012 0.000 1.253 24 D CA 0.809 54.816 54.000 0.012 0.000 0.673 24 D CB -0.420 40.386 40.800 0.010 0.000 0.941 24 D HN 0.551 nan 8.370 nan 0.000 0.394 25 N N 0.558 119.266 118.700 0.013 0.000 2.299 25 N HA -0.004 4.736 4.740 0.000 0.000 0.187 25 N C 1.649 177.169 175.510 0.017 0.000 1.099 25 N CA -0.345 52.714 53.050 0.014 0.000 0.867 25 N CB 0.228 38.724 38.487 0.014 0.000 0.974 25 N HN 0.392 nan 8.380 nan 0.000 0.477 26 I N 1.687 122.268 120.570 0.019 0.000 2.423 26 I HA -0.176 3.994 4.170 0.000 0.000 0.254 26 I C 1.242 177.373 176.117 0.023 0.000 1.151 26 I CA 1.261 62.576 61.300 0.024 0.000 1.421 26 I CB -0.219 37.796 38.000 0.026 0.000 1.079 26 I HN 0.079 nan 8.210 nan 0.000 0.431 27 Q N -0.040 119.770 119.800 0.017 0.000 2.387 27 Q HA 0.056 4.396 4.340 0.000 0.000 0.211 27 Q C 1.605 177.610 176.000 0.008 0.000 0.952 27 Q CA 0.383 56.194 55.803 0.013 0.000 0.957 27 Q CB -0.349 28.395 28.738 0.009 0.000 1.002 27 Q HN 0.490 nan 8.270 nan 0.000 0.502 28 G N 0.940 109.747 108.800 0.012 0.000 3.141 28 G HA2 0.163 4.123 3.960 0.000 0.000 0.218 28 G HA3 0.163 4.123 3.960 0.000 0.000 0.218 28 G C 0.696 175.600 174.900 0.008 0.000 1.170 28 G CA -0.236 44.868 45.100 0.008 0.000 0.769 28 G HN 0.400 nan 8.290 nan 0.000 0.546 29 I N 0.021 120.598 120.570 0.011 0.000 2.395 29 I HA 0.406 4.576 4.170 0.000 0.000 0.282 29 I C -0.459 175.664 176.117 0.010 0.000 1.107 29 I CA -0.696 60.614 61.300 0.017 0.000 1.210 29 I CB 0.630 38.649 38.000 0.032 0.000 1.456 29 I HN -0.154 nan 8.210 nan 0.000 0.504 30 T N 2.127 116.677 114.554 -0.006 0.000 2.782 30 T HA 0.241 4.591 4.350 0.000 0.000 0.298 30 T C 0.889 175.549 174.700 -0.068 0.000 0.944 30 T CA -0.754 61.326 62.100 -0.033 0.000 1.001 30 T CB 0.893 69.745 68.868 -0.027 0.000 0.932 30 T HN 0.724 nan 8.240 nan 0.000 0.524 31 K N 1.896 122.215 120.400 -0.136 0.000 2.616 31 K HA 0.076 4.396 4.320 0.000 0.000 0.192 31 K C -1.851 174.593 176.600 -0.260 0.000 1.031 31 K CA -0.204 55.944 56.287 -0.232 0.000 1.004 31 K CB -1.083 31.092 32.500 -0.542 0.000 0.810 31 K HN 0.323 nan 8.250 nan 0.000 0.497 32 P HA -0.234 nan 4.420 nan 0.000 0.205 32 P C 1.327 178.627 177.300 -0.000 0.000 1.181 32 P CA 2.272 65.340 63.100 -0.053 0.000 0.933 32 P CB -0.302 31.371 31.700 -0.045 0.000 0.775 33 A N -0.822 121.996 122.820 -0.003 0.000 2.023 33 A HA -0.273 4.047 4.320 0.000 0.000 0.223 33 A C 2.244 179.850 177.584 0.036 0.000 1.180 33 A CA 2.151 54.196 52.037 0.013 0.000 0.659 33 A CB -1.948 17.057 19.000 0.008 0.000 0.817 33 A HN 0.187 nan 8.150 nan 0.000 0.466 34 I N -1.172 119.439 120.570 0.068 0.000 2.252 34 I HA -0.251 3.919 4.170 0.000 0.000 0.245 34 I C 2.697 178.897 176.117 0.138 0.000 1.102 34 I CA 1.161 62.537 61.300 0.125 0.000 1.385 34 I CB -0.414 37.744 38.000 0.264 0.000 1.064 34 I HN 0.316 nan 8.210 nan 0.000 0.414 35 R N 0.959 121.553 120.500 0.156 0.000 2.073 35 R HA -0.127 4.213 4.340 0.000 0.000 0.234 35 R C 2.363 178.700 176.300 0.062 0.000 1.134 35 R CA 1.247 57.424 56.100 0.129 0.000 0.952 35 R CB -0.656 29.706 30.300 0.103 0.000 0.850 35 R HN 0.428 nan 8.270 nan 0.000 0.433 36 R N 0.719 121.244 120.500 0.041 0.000 2.081 36 R HA -0.068 4.272 4.340 0.000 0.000 0.235 36 R C 2.510 178.820 176.300 0.017 0.000 1.131 36 R CA 1.180 57.293 56.100 0.023 0.000 0.960 36 R CB -0.479 29.829 30.300 0.015 0.000 0.856 36 R HN 0.181 nan 8.270 nan 0.000 0.436 37 L N 0.102 121.336 121.223 0.017 0.000 2.083 37 L HA -0.143 4.197 4.340 0.000 0.000 0.209 37 L C 2.650 179.520 176.870 -0.001 0.000 1.083 37 L CA 1.219 56.060 54.840 0.003 0.000 0.752 37 L CB -0.483 41.573 42.059 -0.004 0.000 0.899 37 L HN 0.234 nan 8.230 nan 0.000 0.433 38 A N -0.432 122.394 122.820 0.010 0.000 1.969 38 A HA -0.138 4.182 4.320 0.000 0.000 0.218 38 A C 2.352 179.937 177.584 0.002 0.000 1.169 38 A CA 1.003 53.041 52.037 0.002 0.000 0.635 38 A CB -0.292 18.712 19.000 0.008 0.000 0.810 38 A HN 0.216 nan 8.150 nan 0.000 0.445 39 R N -0.365 120.141 120.500 0.010 0.000 2.073 39 R HA -0.094 4.246 4.340 0.000 0.000 0.234 39 R C 2.233 178.534 176.300 0.001 0.000 1.134 39 R CA 1.631 57.735 56.100 0.007 0.000 0.952 39 R CB -0.782 29.525 30.300 0.011 0.000 0.850 39 R HN 0.642 nan 8.270 nan 0.000 0.433 40 R N 0.205 120.704 120.500 -0.001 0.000 2.152 40 R HA -0.074 4.266 4.340 0.000 0.000 0.232 40 R C 1.792 178.087 176.300 -0.009 0.000 1.117 40 R CA 1.504 57.602 56.100 -0.004 0.000 0.981 40 R CB -0.372 29.925 30.300 -0.006 0.000 0.870 40 R HN 0.301 nan 8.270 nan 0.000 0.451 41 G N -1.387 107.406 108.800 -0.012 0.000 3.088 41 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 41 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 41 G C 0.736 175.628 174.900 -0.013 0.000 1.173 41 G CA 0.284 45.375 45.100 -0.016 0.000 0.779 41 G HN 0.511 nan 8.290 nan 0.000 0.540 42 G N -1.034 107.761 108.800 -0.009 0.000 2.143 42 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 42 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 42 G C 0.247 175.143 174.900 -0.007 0.000 0.991 42 G CA 0.143 45.238 45.100 -0.007 0.000 0.689 42 G HN 0.691 nan 8.290 nan 0.000 0.522 43 V N 0.533 120.443 119.914 -0.007 0.000 2.530 43 V HA 0.371 4.491 4.120 0.000 0.000 0.282 43 V C 1.532 177.625 176.094 -0.002 0.000 1.048 43 V CA 0.873 63.168 62.300 -0.008 0.000 0.997 43 V CB 1.597 33.412 31.823 -0.013 0.000 0.987 43 V HN 0.398 nan 8.190 nan 0.000 0.477 44 K N 3.625 124.023 120.400 -0.003 0.000 2.141 44 K HA 0.199 4.519 4.320 0.000 0.000 0.202 44 K C 0.612 177.215 176.600 0.005 0.000 1.045 44 K CA 0.375 56.663 56.287 0.002 0.000 0.971 44 K CB 0.375 32.875 32.500 -0.000 0.000 0.795 44 K HN 0.461 nan 8.250 nan 0.000 0.459 45 R N 1.006 121.505 120.500 -0.000 0.000 2.599 45 R HA 0.419 4.759 4.340 0.000 0.000 0.295 45 R C -0.966 175.328 176.300 -0.010 0.000 0.963 45 R CA -0.571 55.530 56.100 0.002 0.000 0.883 45 R CB 1.654 31.954 30.300 -0.001 0.000 1.171 45 R HN 0.131 nan 8.270 nan 0.000 0.450 46 I N 1.103 121.672 120.570 -0.003 0.000 2.418 46 I HA 0.172 4.342 4.170 0.000 0.000 0.287 46 I C 0.715 176.799 176.117 -0.054 0.000 1.008 46 I CA -0.663 60.611 61.300 -0.043 0.000 1.104 46 I CB 2.033 40.017 38.000 -0.028 0.000 1.264 46 I HN 0.456 nan 8.210 nan 0.000 0.438 47 S N 3.921 119.562 115.700 -0.097 0.000 2.576 47 S HA 0.191 4.661 4.470 0.000 0.000 0.276 47 S C 1.472 175.999 174.600 -0.122 0.000 1.339 47 S CA 0.134 58.287 58.200 -0.078 0.000 1.039 47 S CB 1.367 64.522 63.200 -0.076 0.000 0.902 47 S HN 0.854 nan 8.310 nan 0.000 0.516 48 G N 2.957 111.748 108.800 -0.015 0.000 2.479 48 G HA2 -0.097 3.863 3.960 0.000 0.000 0.220 48 G HA3 -0.097 3.863 3.960 0.000 0.000 0.220 48 G C 1.103 176.005 174.900 0.004 0.000 1.115 48 G CA 0.658 45.801 45.100 0.072 0.000 0.757 48 G HN 0.736 nan 8.290 nan 0.000 0.560 49 L N 0.556 121.739 121.223 -0.067 0.000 2.554 49 L HA 0.140 4.480 4.340 0.000 0.000 0.226 49 L C 2.316 179.095 176.870 -0.152 0.000 1.137 49 L CA -0.372 54.431 54.840 -0.063 0.000 0.863 49 L CB -0.122 41.913 42.059 -0.041 0.000 0.985 49 L HN 0.087 nan 8.230 nan 0.000 0.451 50 I N -0.353 120.015 120.570 -0.337 0.000 2.286 50 I HA -0.291 3.879 4.170 0.000 0.000 0.248 50 I C 2.392 178.281 176.117 -0.379 0.000 1.115 50 I CA 1.832 62.895 61.300 -0.395 0.000 1.392 50 I CB -0.893 36.798 38.000 -0.515 0.000 1.065 50 I HN 0.266 nan 8.210 nan 0.000 0.418 51 Y N 0.992 121.290 120.300 -0.003 0.000 2.145 51 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 51 Y C 2.655 178.554 175.900 -0.001 0.000 1.145 51 Y CA 1.011 59.110 58.100 -0.003 0.000 1.148 51 Y CB -0.467 37.992 38.460 -0.002 0.000 0.981 51 Y HN 0.105 nan 8.280 nan 0.000 0.507 52 E N 0.370 120.632 120.200 0.103 0.000 2.106 52 E HA -0.184 4.166 4.350 0.000 0.000 0.192 52 E C 2.056 178.671 176.600 0.025 0.000 0.984 52 E CA 1.034 57.472 56.400 0.063 0.000 0.806 52 E CB -0.201 29.529 29.700 0.051 0.000 0.750 52 E HN 0.476 nan 8.360 nan 0.000 0.458 53 E N 0.105 120.300 120.200 -0.007 0.000 2.077 53 E HA -0.123 4.227 4.350 0.000 0.000 0.193 53 E C 1.906 178.501 176.600 -0.009 0.000 0.989 53 E CA 1.835 58.226 56.400 -0.016 0.000 0.800 53 E CB -0.135 29.541 29.700 -0.041 0.000 0.746 53 E HN 0.107 nan 8.360 nan 0.000 0.452 54 T N 0.164 114.709 114.554 -0.015 0.000 2.788 54 T HA -0.098 4.252 4.350 0.000 0.000 0.268 54 T C 1.783 176.495 174.700 0.021 0.000 1.044 54 T CA 1.293 63.391 62.100 -0.004 0.000 1.139 54 T CB -0.192 68.675 68.868 -0.002 0.000 0.867 54 T HN 0.165 nan 8.240 nan 0.000 0.454 55 R N 0.514 121.038 120.500 0.039 0.000 2.081 55 R HA -0.029 4.311 4.340 0.000 0.000 0.235 55 R C 2.905 179.228 176.300 0.039 0.000 1.131 55 R CA 1.310 57.436 56.100 0.043 0.000 0.960 55 R CB -0.714 29.617 30.300 0.051 0.000 0.856 55 R HN 0.437 nan 8.270 nan 0.000 0.436 56 G N 0.347 109.166 108.800 0.032 0.000 2.422 56 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 56 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 56 G C 1.441 176.365 174.900 0.039 0.000 1.146 56 G CA 0.702 45.821 45.100 0.031 0.000 0.769 56 G HN 0.137 nan 8.290 nan 0.000 0.547 57 V N 0.691 120.626 119.914 0.035 0.000 2.358 57 V HA -0.051 4.069 4.120 0.000 0.000 0.246 57 V C 2.643 178.785 176.094 0.081 0.000 1.047 57 V CA 1.391 63.719 62.300 0.046 0.000 1.035 57 V CB -0.323 31.510 31.823 0.017 0.000 0.658 57 V HN 0.390 nan 8.190 nan 0.000 0.452 58 L N -0.018 121.242 121.223 0.061 0.000 2.141 58 L HA -0.206 4.134 4.340 0.000 0.000 0.209 58 L C 2.543 179.496 176.870 0.137 0.000 1.094 58 L CA 1.904 56.798 54.840 0.090 0.000 0.763 58 L CB -0.230 41.857 42.059 0.047 0.000 0.908 58 L HN 0.313 nan 8.230 nan 0.000 0.437 59 K N -0.754 119.701 120.400 0.091 0.000 2.025 59 K HA -0.154 4.166 4.320 0.000 0.000 0.207 59 K C 1.833 178.478 176.600 0.076 0.000 1.049 59 K CA 1.740 58.072 56.287 0.074 0.000 0.933 59 K CB -0.078 32.451 32.500 0.048 0.000 0.714 59 K HN 0.186 nan 8.250 nan 0.000 0.438 60 V N 0.863 120.827 119.914 0.083 0.000 2.358 60 V HA -0.194 3.926 4.120 0.000 0.000 0.246 60 V C 2.002 178.144 176.094 0.079 0.000 1.047 60 V CA 1.859 64.198 62.300 0.065 0.000 1.035 60 V CB -0.573 31.289 31.823 0.064 0.000 0.658 60 V HN 0.362 nan 8.190 nan 0.000 0.452 61 F N 0.286 120.237 119.950 0.001 0.000 2.095 61 F HA -0.194 4.332 4.527 -0.000 0.000 0.298 61 F C 2.057 177.857 175.800 0.000 0.000 1.104 61 F CA 1.779 59.779 58.000 0.000 0.000 1.232 61 F CB -0.195 38.804 39.000 -0.002 0.000 0.987 61 F HN 0.021 nan 8.300 nan 0.000 0.475 62 L N 0.006 121.294 121.223 0.108 0.000 2.093 62 L HA -0.183 4.157 4.340 0.000 0.000 0.208 62 L C 2.353 179.175 176.870 -0.080 0.000 1.085 62 L CA 1.495 56.333 54.840 -0.003 0.000 0.755 62 L CB -0.681 41.433 42.059 0.091 0.000 0.904 62 L HN 0.207 nan 8.230 nan 0.000 0.435 63 E N -0.013 120.160 120.200 -0.045 0.000 2.051 63 E HA -0.205 4.145 4.350 0.000 0.000 0.192 63 E C 1.904 178.453 176.600 -0.084 0.000 0.991 63 E CA 1.241 57.613 56.400 -0.047 0.000 0.799 63 E CB -0.096 29.592 29.700 -0.021 0.000 0.748 63 E HN 0.490 nan 8.360 nan 0.000 0.449 64 N N 0.458 119.082 118.700 -0.126 0.000 2.120 64 N HA -0.119 4.621 4.740 0.000 0.000 0.188 64 N C 1.996 177.405 175.510 -0.169 0.000 1.024 64 N CA 0.968 53.934 53.050 -0.139 0.000 0.852 64 N CB -0.281 38.115 38.487 -0.152 0.000 1.003 64 N HN 0.028 nan 8.380 nan 0.000 0.424 65 V N 1.783 121.532 119.914 -0.275 0.000 2.323 65 V HA -0.104 4.016 4.120 0.000 0.000 0.244 65 V C 2.331 178.362 176.094 -0.106 0.000 1.041 65 V CA 1.051 63.212 62.300 -0.231 0.000 1.025 65 V CB -0.384 31.220 31.823 -0.366 0.000 0.656 65 V HN 0.167 nan 8.190 nan 0.000 0.451 66 I N -0.005 120.508 120.570 -0.095 0.000 2.286 66 I HA -0.257 3.913 4.170 0.000 0.000 0.248 66 I C 2.741 178.844 176.117 -0.024 0.000 1.115 66 I CA 1.717 62.992 61.300 -0.041 0.000 1.392 66 I CB -0.432 37.549 38.000 -0.032 0.000 1.065 66 I HN 0.257 nan 8.210 nan 0.000 0.418 67 R N 1.140 121.615 120.500 -0.040 0.000 2.096 67 R HA -0.233 4.107 4.340 0.000 0.000 0.240 67 R C 1.760 178.042 176.300 -0.031 0.000 1.139 67 R CA 2.404 58.483 56.100 -0.035 0.000 0.952 67 R CB -0.228 30.045 30.300 -0.045 0.000 0.854 67 R HN 0.277 nan 8.270 nan 0.000 0.436 68 D N 0.183 120.568 120.400 -0.025 0.000 2.123 68 D HA -0.052 4.588 4.640 0.000 0.000 0.200 68 D C 1.818 178.182 176.300 0.106 0.000 0.976 68 D CA 1.465 55.460 54.000 -0.009 0.000 0.831 68 D CB -0.369 40.452 40.800 0.035 0.000 0.974 68 D HN 0.409 nan 8.370 nan 0.000 0.469 69 A N 0.645 123.543 122.820 0.130 0.000 1.883 69 A HA -0.177 4.143 4.320 0.000 0.000 0.217 69 A C 2.454 180.130 177.584 0.153 0.000 1.186 69 A CA 1.513 53.659 52.037 0.182 0.000 0.624 69 A CB -0.881 18.162 19.000 0.072 0.000 0.822 69 A HN 0.159 nan 8.150 nan 0.000 0.444 70 V N -0.256 119.700 119.914 0.070 0.000 2.515 70 V HA -0.198 3.922 4.120 0.000 0.000 0.250 70 V C 2.660 178.780 176.094 0.043 0.000 1.058 70 V CA 2.308 64.638 62.300 0.050 0.000 1.064 70 V CB -1.172 30.662 31.823 0.019 0.000 0.675 70 V HN 0.624 nan 8.190 nan 0.000 0.461 71 T N -0.989 113.565 114.554 -0.001 0.000 2.821 71 T HA -0.182 4.168 4.350 0.000 0.000 0.267 71 T C 1.731 176.408 174.700 -0.039 0.000 1.046 71 T CA 1.642 63.703 62.100 -0.064 0.000 1.139 71 T CB -0.341 68.421 68.868 -0.177 0.000 0.871 71 T HN 0.512 nan 8.240 nan 0.000 0.454 72 Y N 1.493 121.832 120.300 0.064 0.000 2.242 72 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 72 Y C 3.000 178.972 175.900 0.120 0.000 1.137 72 Y CA 1.011 59.170 58.100 0.100 0.000 1.181 72 Y CB -0.647 37.886 38.460 0.122 0.000 0.989 72 Y HN 0.162 nan 8.280 nan 0.000 0.527 73 T N -0.167 114.524 114.554 0.230 0.000 2.674 73 T HA -0.197 4.153 4.350 0.000 0.000 0.265 73 T C 1.589 176.355 174.700 0.110 0.000 1.039 73 T CA 1.780 63.967 62.100 0.146 0.000 1.150 73 T CB -0.286 68.639 68.868 0.094 0.000 0.864 73 T HN 0.415 nan 8.240 nan 0.000 0.427 74 E N 0.036 120.287 120.200 0.086 0.000 2.077 74 E HA -0.198 4.152 4.350 0.000 0.000 0.193 74 E C 2.116 178.747 176.600 0.052 0.000 0.989 74 E CA 1.227 57.658 56.400 0.051 0.000 0.800 74 E CB -0.250 29.470 29.700 0.032 0.000 0.746 74 E HN 0.606 nan 8.360 nan 0.000 0.452 75 H N 0.540 119.625 119.070 0.023 0.000 2.387 75 H HA -0.043 4.513 4.556 0.000 0.000 0.299 75 H C 1.692 177.046 175.328 0.043 0.000 1.099 75 H CA 1.676 57.737 56.048 0.023 0.000 1.315 75 H CB 0.025 29.799 29.762 0.020 0.000 1.380 75 H HN 0.141 nan 8.280 nan 0.000 0.513 76 A N -0.028 122.842 122.820 0.083 0.000 2.238 76 A HA 0.100 4.420 4.320 0.000 0.000 0.208 76 A C 0.771 178.347 177.584 -0.014 0.000 1.177 76 A CA 0.545 52.607 52.037 0.042 0.000 0.804 76 A CB -0.192 18.884 19.000 0.127 0.000 0.823 76 A HN 0.555 nan 8.150 nan 0.000 0.482 77 K N -1.102 119.282 120.400 -0.028 0.000 3.167 77 K HA -0.156 4.164 4.320 0.000 0.000 0.272 77 K C -0.149 176.451 176.600 -0.001 0.000 1.137 77 K CA 0.749 57.020 56.287 -0.026 0.000 0.800 77 K CB -1.228 31.244 32.500 -0.046 0.000 1.253 77 K HN 0.629 nan 8.250 nan 0.000 0.497 78 R N 0.118 120.629 120.500 0.018 0.000 2.758 78 R HA 0.345 4.685 4.340 0.000 0.000 0.265 78 R C 0.850 177.160 176.300 0.018 0.000 1.016 78 R CA -0.765 55.348 56.100 0.021 0.000 1.040 78 R CB 0.816 31.137 30.300 0.035 0.000 1.152 78 R HN 0.025 nan 8.270 nan 0.000 0.503 79 K N -0.092 120.315 120.400 0.013 0.000 2.360 79 K HA 0.136 4.456 4.320 0.000 0.000 0.196 79 K C -0.251 176.355 176.600 0.010 0.000 1.049 79 K CA 0.425 56.718 56.287 0.009 0.000 1.049 79 K CB 1.123 33.624 32.500 0.001 0.000 0.881 79 K HN 0.437 nan 8.250 nan 0.000 0.542 80 T N 1.919 116.481 114.554 0.014 0.000 2.749 80 T HA 0.237 4.587 4.350 0.000 0.000 0.287 80 T C -0.151 174.561 174.700 0.020 0.000 0.970 80 T CA -0.504 61.604 62.100 0.013 0.000 0.980 80 T CB 2.057 70.930 68.868 0.009 0.000 0.924 80 T HN -0.242 nan 8.240 nan 0.000 0.456 81 V N 5.194 125.118 119.914 0.017 0.000 2.470 81 V HA 0.271 4.391 4.120 0.000 0.000 0.276 81 V C 1.189 177.287 176.094 0.007 0.000 1.040 81 V CA -0.511 61.801 62.300 0.020 0.000 1.008 81 V CB 0.264 32.095 31.823 0.014 0.000 0.990 81 V HN 1.082 nan 8.190 nan 0.000 0.477 82 T N 2.333 116.889 114.554 0.004 0.000 2.927 82 T HA 0.589 4.939 4.350 0.000 0.000 0.281 82 T C 1.293 175.962 174.700 -0.051 0.000 0.998 82 T CA -0.094 61.995 62.100 -0.017 0.000 1.019 82 T CB 1.801 70.658 68.868 -0.020 0.000 1.061 82 T HN 0.680 nan 8.240 nan 0.000 0.518 83 A N 1.313 124.102 122.820 -0.051 0.000 1.978 83 A HA -0.055 4.265 4.320 0.000 0.000 0.220 83 A C 2.193 179.682 177.584 -0.160 0.000 1.170 83 A CA 1.845 53.839 52.037 -0.071 0.000 0.636 83 A CB -0.974 18.036 19.000 0.016 0.000 0.810 83 A HN 0.821 nan 8.150 nan 0.000 0.448 84 M N 0.398 119.867 119.600 -0.218 0.000 2.086 84 M HA -0.135 4.345 4.480 0.000 0.000 0.261 84 M C 1.292 177.236 176.300 -0.594 0.000 1.067 84 M CA 1.978 56.976 55.300 -0.502 0.000 1.116 84 M CB -0.816 31.530 32.600 -0.423 0.000 1.348 84 M HN 0.410 nan 8.290 nan 0.000 0.407 85 D N -0.610 119.644 120.400 -0.244 0.000 2.106 85 D HA -0.176 4.464 4.640 0.000 0.000 0.191 85 D C 2.124 178.377 176.300 -0.079 0.000 0.997 85 D CA 1.908 55.859 54.000 -0.080 0.000 0.834 85 D CB -0.630 40.200 40.800 0.049 0.000 0.956 85 D HN 0.293 nan 8.370 nan 0.000 0.448 86 V N 0.830 120.687 119.914 -0.096 0.000 2.343 86 V HA -0.200 3.920 4.120 0.000 0.000 0.247 86 V C 2.723 178.759 176.094 -0.096 0.000 1.051 86 V CA 1.013 63.267 62.300 -0.077 0.000 1.036 86 V CB -0.484 31.275 31.823 -0.107 0.000 0.654 86 V HN 0.049 nan 8.190 nan 0.000 0.451 87 V N -0.967 118.840 119.914 -0.179 0.000 2.332 87 V HA -0.310 3.810 4.120 0.000 0.000 0.248 87 V C 2.125 178.175 176.094 -0.074 0.000 1.055 87 V CA 2.200 64.410 62.300 -0.151 0.000 1.038 87 V CB -0.786 30.896 31.823 -0.234 0.000 0.651 87 V HN 0.577 nan 8.190 nan 0.000 0.450 88 Y N -0.079 120.122 120.300 -0.165 0.000 2.220 88 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 88 Y C 2.586 178.410 175.900 -0.127 0.000 1.129 88 Y CA 0.614 58.541 58.100 -0.288 0.000 1.161 88 Y CB -0.358 37.641 38.460 -0.768 0.000 0.997 88 Y HN 0.248 nan 8.280 nan 0.000 0.522 89 A N 0.406 123.305 122.820 0.132 0.000 1.902 89 A HA -0.175 4.145 4.320 0.000 0.000 0.217 89 A C 2.160 179.800 177.584 0.095 0.000 1.181 89 A CA 1.400 53.562 52.037 0.208 0.000 0.623 89 A CB -0.994 18.099 19.000 0.155 0.000 0.818 89 A HN 0.476 nan 8.150 nan 0.000 0.443 90 L N -0.883 120.370 121.223 0.050 0.000 2.093 90 L HA -0.157 4.183 4.340 0.000 0.000 0.208 90 L C 2.665 179.573 176.870 0.064 0.000 1.085 90 L CA 1.728 56.591 54.840 0.038 0.000 0.755 90 L CB -0.357 41.725 42.059 0.039 0.000 0.904 90 L HN 0.445 nan 8.230 nan 0.000 0.435 91 K N 0.207 120.660 120.400 0.087 0.000 2.025 91 K HA -0.163 4.157 4.320 0.000 0.000 0.207 91 K C 2.264 178.913 176.600 0.081 0.000 1.049 91 K CA 0.946 57.288 56.287 0.092 0.000 0.933 91 K CB 0.027 32.598 32.500 0.119 0.000 0.714 91 K HN 0.151 nan 8.250 nan 0.000 0.438 92 R N 0.522 121.083 120.500 0.102 0.000 2.159 92 R HA -0.211 4.129 4.340 0.000 0.000 0.252 92 R C 1.538 177.871 176.300 0.056 0.000 1.144 92 R CA 2.195 58.352 56.100 0.095 0.000 0.961 92 R CB -0.293 30.091 30.300 0.141 0.000 0.877 92 R HN 0.517 nan 8.270 nan 0.000 0.444 93 Q N -0.649 119.179 119.800 0.046 0.000 2.211 93 Q HA 0.215 4.555 4.340 0.000 0.000 0.231 93 Q C 0.451 176.474 176.000 0.040 0.000 0.865 93 Q CA 0.322 56.142 55.803 0.028 0.000 0.997 93 Q CB 1.158 29.896 28.738 0.001 0.000 1.101 93 Q HN 0.466 nan 8.270 nan 0.000 0.468 94 G N 2.592 111.419 108.800 0.045 0.000 2.273 94 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 94 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 94 G C 0.076 175.005 174.900 0.049 0.000 1.047 94 G CA -0.045 45.080 45.100 0.042 0.000 0.869 94 G HN 0.283 nan 8.290 nan 0.000 0.502 95 R N 0.632 121.169 120.500 0.062 0.000 3.026 95 R HA 0.210 4.550 4.340 0.000 0.000 0.317 95 R C 0.333 176.668 176.300 0.058 0.000 1.278 95 R CA -0.266 55.877 56.100 0.073 0.000 1.407 95 R CB -0.128 30.256 30.300 0.140 0.000 1.368 95 R HN 0.265 nan 8.270 nan 0.000 0.612 96 T N 2.002 116.579 114.554 0.038 0.000 2.933 96 T HA 0.001 4.351 4.350 0.000 0.000 0.306 96 T C 0.129 174.849 174.700 0.033 0.000 1.045 96 T CA 0.418 62.549 62.100 0.052 0.000 1.143 96 T CB 0.468 69.365 68.868 0.049 0.000 1.003 96 T HN 0.171 nan 8.240 nan 0.000 0.540 97 L N 4.925 126.215 121.223 0.112 0.000 2.349 97 L HA 0.468 4.808 4.340 0.000 0.000 0.278 97 L C -1.354 175.719 176.870 0.338 0.000 0.996 97 L CA -0.784 54.146 54.840 0.149 0.000 0.825 97 L CB 0.784 42.916 42.059 0.120 0.000 1.243 97 L HN 0.461 nan 8.230 nan 0.000 0.412 98 Y N 4.120 124.478 120.300 0.096 0.000 2.304 98 Y HA 0.570 5.120 4.550 -0.000 0.000 0.328 98 Y C 1.348 177.316 175.900 0.113 0.000 1.123 98 Y CA -0.641 57.508 58.100 0.081 0.000 1.218 98 Y CB 1.534 40.023 38.460 0.048 0.000 1.207 98 Y HN 0.778 nan 8.280 nan 0.000 0.495 99 G N 1.824 110.737 108.800 0.187 0.000 2.192 99 G HA2 -0.238 3.722 3.960 0.000 0.000 0.193 99 G HA3 -0.238 3.722 3.960 0.000 0.000 0.193 99 G C 0.072 174.886 174.900 -0.143 0.000 0.999 99 G CA -0.485 44.619 45.100 0.006 0.000 0.659 99 G HN 0.505 nan 8.290 nan 0.000 0.503 100 F N 1.463 121.416 119.950 0.005 0.000 2.772 100 F HA 0.492 5.019 4.527 -0.000 0.000 0.302 100 F C 1.469 177.240 175.800 -0.048 0.000 1.136 100 F CA 0.571 58.561 58.000 -0.018 0.000 1.322 100 F CB 1.266 40.258 39.000 -0.014 0.000 0.967 100 F HN 0.789 nan 8.300 nan 0.000 0.513 101 G N 0.582 109.411 108.800 0.049 0.000 2.600 101 G HA2 0.278 4.239 3.960 0.000 0.000 0.251 101 G HA3 0.278 4.239 3.960 0.000 0.000 0.251 101 G C 0.409 175.292 174.900 -0.028 0.000 1.142 101 G CA -0.085 45.013 45.100 -0.004 0.000 0.994 101 G HN 1.087 nan 8.290 nan 0.000 0.511 102 G N 0.000 108.788 108.800 -0.020 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925