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 3k6f_1_A DATA FIRST_RESID 0 DATA SEQUENCE SGIVVSPILI PENQRQPFPR DVGKVVDSDR PEGSKFRLTG KGVDQDPKGT DATA SEQUENCE FRINENTGSV SVTRTLDRET IATYQLYVET TDASGKTLEG PVPLEVIVID 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.610 174.600 0.016 0.000 1.055 0 S CA 0.000 58.206 58.200 0.010 0.000 1.107 0 S CB 0.000 63.206 63.200 0.010 0.000 0.593 1 G N 1.381 110.191 108.800 0.018 0.000 2.707 1 G HA2 -0.106 3.842 3.960 -0.020 0.000 0.686 1 G HA3 -0.106 3.842 3.960 -0.020 0.000 0.686 1 G C -0.774 174.154 174.900 0.047 0.000 1.315 1 G CA -0.431 44.685 45.100 0.027 0.000 0.832 1 G HN 0.638 nan 8.290 nan 0.000 0.573 2 I N 0.104 120.711 120.570 0.061 0.000 2.441 2 I HA 0.389 4.547 4.170 -0.020 0.000 0.287 2 I C 0.626 176.783 176.117 0.067 0.000 1.049 2 I CA -0.606 60.751 61.300 0.095 0.000 1.381 2 I CB 1.316 39.387 38.000 0.118 0.000 1.409 2 I HN 0.365 nan 8.210 nan 0.000 0.523 3 V N 7.216 127.169 119.914 0.065 0.000 2.448 3 V HA 0.496 4.604 4.120 -0.020 0.000 0.295 3 V C -0.075 176.029 176.094 0.016 0.000 1.025 3 V CA -0.648 61.673 62.300 0.034 0.000 0.859 3 V CB 1.651 33.490 31.823 0.028 0.000 0.988 3 V HN 0.547 nan 8.190 nan 0.000 0.431 4 V N 1.550 121.465 119.914 0.000 0.000 2.914 4 V HA 0.949 5.058 4.120 -0.020 0.000 0.314 4 V C -0.403 175.674 176.094 -0.029 0.000 1.084 4 V CA -0.499 61.787 62.300 -0.024 0.000 0.963 4 V CB 2.089 33.891 31.823 -0.034 0.000 1.025 4 V HN 0.785 nan 8.190 nan 0.000 0.432 5 S N 2.345 118.021 115.700 -0.041 0.000 2.542 5 S HA 0.810 5.268 4.470 -0.020 0.000 0.293 5 S C -2.840 171.729 174.600 -0.051 0.000 1.089 5 S CA -1.218 56.960 58.200 -0.038 0.000 0.961 5 S CB 1.812 64.994 63.200 -0.031 0.000 1.062 5 S HN 0.862 nan 8.310 nan 0.000 0.483 6 P HA 0.285 nan 4.420 nan 0.000 0.267 6 P C -1.018 176.249 177.300 -0.056 0.000 1.200 6 P CA 0.053 63.120 63.100 -0.056 0.000 0.772 6 P CB 0.264 31.939 31.700 -0.042 0.000 0.855 7 I N 2.877 123.403 120.570 -0.073 0.000 2.412 7 I HA 0.299 4.457 4.170 -0.020 0.000 0.296 7 I C -0.129 175.963 176.117 -0.041 0.000 0.987 7 I CA -0.671 60.587 61.300 -0.069 0.000 1.180 7 I CB 0.981 38.913 38.000 -0.114 0.000 1.340 7 I HN 0.047 nan 8.210 nan 0.000 0.455 8 L N 7.344 128.558 121.223 -0.016 0.000 2.322 8 L HA 0.610 4.938 4.340 -0.020 0.000 0.281 8 L C -0.694 176.194 176.870 0.029 0.000 1.014 8 L CA -0.548 54.297 54.840 0.009 0.000 0.815 8 L CB 1.749 43.813 42.059 0.008 0.000 1.247 8 L HN 0.446 nan 8.230 nan 0.000 0.421 9 I N 4.329 124.932 120.570 0.056 0.000 2.466 9 I HA 0.365 4.523 4.170 -0.020 0.000 0.289 9 I C -2.342 173.823 176.117 0.080 0.000 1.026 9 I CA -2.057 59.292 61.300 0.082 0.000 1.078 9 I CB 2.599 40.677 38.000 0.129 0.000 1.249 9 I HN 0.323 nan 8.210 nan 0.000 0.429 10 P HA 0.128 nan 4.420 nan 0.000 0.275 10 P C -0.825 176.522 177.300 0.078 0.000 1.227 10 P CA -0.315 62.824 63.100 0.064 0.000 0.781 10 P CB 0.433 32.163 31.700 0.051 0.000 0.906 11 E N 1.634 121.876 120.200 0.069 0.000 2.392 11 E HA 0.091 4.429 4.350 -0.020 0.000 0.259 11 E C -0.360 176.282 176.600 0.070 0.000 1.108 11 E CA -0.678 55.765 56.400 0.071 0.000 0.916 11 E CB -0.363 29.372 29.700 0.059 0.000 0.989 11 E HN 0.397 nan 8.360 nan 0.000 0.432 12 N N 0.393 119.138 118.700 0.075 0.000 2.747 12 N HA -0.221 4.508 4.740 -0.020 0.000 0.249 12 N C -0.864 174.711 175.510 0.108 0.000 1.107 12 N CA 0.377 53.475 53.050 0.081 0.000 0.707 12 N CB -0.988 37.532 38.487 0.055 0.000 1.054 12 N HN 0.587 nan 8.380 nan 0.000 0.555 13 Q N 0.636 120.532 119.800 0.159 0.000 2.386 13 Q HA 0.082 4.411 4.340 -0.020 0.000 0.282 13 Q C 0.452 176.566 176.000 0.189 0.000 1.050 13 Q CA 0.471 56.379 55.803 0.174 0.000 0.918 13 Q CB 0.656 29.557 28.738 0.272 0.000 1.266 13 Q HN 0.233 nan 8.270 nan 0.000 0.423 14 R N 1.654 122.155 120.500 0.001 0.000 2.531 14 R HA 0.110 4.438 4.340 -0.020 0.000 0.273 14 R C 0.064 176.101 176.300 -0.438 0.000 1.070 14 R CA -0.318 55.729 56.100 -0.088 0.000 1.112 14 R CB 0.665 30.914 30.300 -0.084 0.000 1.049 14 R HN 0.584 nan 8.270 nan 0.000 0.508 15 Q N 1.500 121.095 119.800 -0.342 0.000 2.535 15 Q HA 0.155 4.483 4.340 -0.020 0.000 0.228 15 Q C -1.944 173.843 176.000 -0.355 0.000 1.062 15 Q CA -1.375 54.126 55.803 -0.503 0.000 0.967 15 Q CB -0.219 28.469 28.738 -0.082 0.000 1.273 15 Q HN 0.347 nan 8.270 nan 0.000 0.554 16 P HA 0.117 nan 4.420 nan 0.000 0.274 16 P C -1.257 175.776 177.300 -0.445 0.000 1.231 16 P CA 0.122 63.078 63.100 -0.240 0.000 0.790 16 P CB 0.434 32.064 31.700 -0.117 0.000 0.951 17 F N 1.252 121.190 119.950 -0.020 0.000 2.541 17 F HA 0.483 5.006 4.527 -0.007 0.000 0.331 17 F C -1.351 174.435 175.800 -0.023 0.000 1.057 17 F CA -1.693 56.292 58.000 -0.026 0.000 0.975 17 F CB 0.521 39.498 39.000 -0.039 0.000 1.246 17 F HN 0.264 nan 8.300 nan 0.000 0.484 18 P HA 0.443 nan 4.420 nan 0.000 0.276 18 P C -1.452 175.938 177.300 0.149 0.000 1.261 18 P CA -0.592 62.640 63.100 0.220 0.000 0.800 18 P CB 1.124 32.889 31.700 0.109 0.000 1.066 19 R N 0.413 121.026 120.500 0.188 0.000 2.621 19 R HA 0.342 4.670 4.340 -0.020 0.000 0.284 19 R C -0.913 175.440 176.300 0.088 0.000 0.998 19 R CA -0.823 55.331 56.100 0.089 0.000 0.895 19 R CB 1.511 31.849 30.300 0.064 0.000 1.195 19 R HN 0.426 nan 8.270 nan 0.000 0.450 20 D N 1.730 122.157 120.400 0.045 0.000 2.350 20 D HA 0.096 4.725 4.640 -0.020 0.000 0.249 20 D C 0.951 177.272 176.300 0.034 0.000 1.119 20 D CA 0.126 54.146 54.000 0.033 0.000 0.886 20 D CB 1.816 42.621 40.800 0.009 0.000 1.195 20 D HN 0.387 nan 8.370 nan 0.000 0.437 21 V N -0.178 119.755 119.914 0.031 0.000 3.485 21 V HA 0.584 4.692 4.120 -0.020 0.000 0.280 21 V C 0.626 176.715 176.094 -0.009 0.000 1.495 21 V CA 0.474 62.790 62.300 0.026 0.000 1.018 21 V CB 0.459 32.318 31.823 0.060 0.000 0.818 21 V HN 0.540 nan 8.190 nan 0.000 0.436 22 G N -0.205 108.576 108.800 -0.030 0.000 2.550 22 G HA2 0.601 4.550 3.960 -0.020 0.000 0.293 22 G HA3 0.601 4.550 3.960 -0.020 0.000 0.293 22 G C -2.007 172.846 174.900 -0.079 0.000 1.402 22 G CA -0.665 44.402 45.100 -0.056 0.000 0.784 22 G HN 0.250 nan 8.290 nan 0.000 0.482 23 K N -0.209 120.133 120.400 -0.095 0.000 2.535 23 K HA 0.612 4.921 4.320 -0.020 0.000 0.251 23 K C -1.284 175.225 176.600 -0.152 0.000 0.942 23 K CA -0.580 55.628 56.287 -0.131 0.000 0.798 23 K CB 2.669 35.110 32.500 -0.097 0.000 1.267 23 K HN 0.380 nan 8.250 nan 0.000 0.434 24 V N 3.550 123.316 119.914 -0.247 0.000 2.617 24 V HA 0.492 4.600 4.120 -0.020 0.000 0.298 24 V C -0.447 175.521 176.094 -0.211 0.000 1.048 24 V CA -0.685 61.479 62.300 -0.228 0.000 0.964 24 V CB 1.719 33.365 31.823 -0.294 0.000 1.004 24 V HN 0.511 nan 8.190 nan 0.000 0.466 25 V N 2.385 122.283 119.914 -0.026 0.000 2.735 25 V HA 0.460 4.568 4.120 -0.020 0.000 0.310 25 V C -0.921 175.293 176.094 0.200 0.000 1.061 25 V CA -0.692 61.661 62.300 0.088 0.000 0.913 25 V CB 2.173 34.024 31.823 0.047 0.000 1.005 25 V HN 0.900 nan 8.190 nan 0.000 0.428 26 D N 2.188 122.756 120.400 0.280 0.000 2.392 26 D HA 0.302 4.930 4.640 -0.020 0.000 0.228 26 D C 0.035 176.391 176.300 0.093 0.000 1.074 26 D CA 0.121 54.228 54.000 0.179 0.000 0.838 26 D CB 1.656 42.522 40.800 0.110 0.000 1.067 26 D HN 0.536 nan 8.370 nan 0.000 0.511 27 S N 3.612 119.351 115.700 0.064 0.000 2.533 27 S HA 0.104 4.562 4.470 -0.020 0.000 0.282 27 S C 0.296 174.911 174.600 0.026 0.000 1.304 27 S CA -0.071 58.153 58.200 0.040 0.000 1.063 27 S CB 0.325 63.544 63.200 0.031 0.000 0.881 27 S HN 0.575 nan 8.310 nan 0.000 0.493 28 D N 1.932 122.344 120.400 0.020 0.000 2.689 28 D HA -0.211 4.417 4.640 -0.020 0.000 0.237 28 D C 0.037 176.337 176.300 0.001 0.000 1.148 28 D CA 0.723 54.728 54.000 0.010 0.000 0.656 28 D CB -0.992 39.812 40.800 0.006 0.000 1.050 28 D HN 0.771 nan 8.370 nan 0.000 0.426 29 R N 0.560 121.062 120.500 0.003 0.000 2.522 29 R HA 0.254 4.582 4.340 -0.020 0.000 0.284 29 R C -1.953 174.328 176.300 -0.032 0.000 1.032 29 R CA -0.826 55.261 56.100 -0.022 0.000 1.049 29 R CB 0.478 30.770 30.300 -0.014 0.000 0.956 29 R HN 0.033 nan 8.270 nan 0.000 0.422 30 P HA 0.005 nan 4.420 nan 0.000 0.271 30 P C -1.167 176.106 177.300 -0.046 0.000 1.216 30 P CA -0.234 62.840 63.100 -0.044 0.000 0.776 30 P CB 0.671 32.340 31.700 -0.052 0.000 0.881 31 E N 1.418 121.600 120.200 -0.031 0.000 2.414 31 E HA 0.306 4.644 4.350 -0.020 0.000 0.263 31 E C 1.083 177.662 176.600 -0.035 0.000 1.000 31 E CA 0.217 56.601 56.400 -0.027 0.000 0.914 31 E CB -0.528 29.162 29.700 -0.017 0.000 0.948 31 E HN 0.750 nan 8.360 nan 0.000 0.444 32 G N 2.206 110.985 108.800 -0.035 0.000 2.199 32 G HA2 -0.325 3.623 3.960 -0.020 0.000 0.254 32 G HA3 -0.325 3.623 3.960 -0.020 0.000 0.254 32 G C 0.446 175.311 174.900 -0.059 0.000 0.982 32 G CA 0.158 45.236 45.100 -0.037 0.000 0.632 32 G HN 0.805 nan 8.290 nan 0.000 0.529 33 S N 0.832 116.479 115.700 -0.089 0.000 2.562 33 S HA 0.542 5.000 4.470 -0.020 0.000 0.281 33 S C 0.406 174.893 174.600 -0.188 0.000 1.333 33 S CA 0.823 58.931 58.200 -0.152 0.000 1.052 33 S CB 0.459 63.537 63.200 -0.203 0.000 0.884 33 S HN 0.855 nan 8.310 nan 0.000 0.506 34 K N 2.198 122.470 120.400 -0.214 0.000 2.482 34 K HA 0.524 4.832 4.320 -0.020 0.000 0.257 34 K C -1.534 174.909 176.600 -0.262 0.000 0.969 34 K CA -0.833 55.340 56.287 -0.189 0.000 0.842 34 K CB 0.820 33.294 32.500 -0.042 0.000 1.359 34 K HN 0.358 nan 8.250 nan 0.000 0.441 35 F N 0.997 120.955 119.950 0.014 0.000 2.385 35 F HA 0.441 4.956 4.527 -0.020 0.000 0.336 35 F C 0.567 176.380 175.800 0.020 0.000 1.100 35 F CA -0.387 57.623 58.000 0.017 0.000 1.116 35 F CB 1.562 40.572 39.000 0.015 0.000 1.166 35 F HN 0.496 nan 8.300 nan 0.000 0.511 36 R N 3.080 123.709 120.500 0.216 0.000 2.561 36 R HA 0.692 5.020 4.340 -0.020 0.000 0.297 36 R C -2.134 174.252 176.300 0.142 0.000 0.969 36 R CA -0.899 55.286 56.100 0.142 0.000 0.879 36 R CB 1.491 31.844 30.300 0.087 0.000 1.178 36 R HN 0.691 nan 8.270 nan 0.000 0.445 37 L N 3.403 124.695 121.223 0.115 0.000 2.329 37 L HA 0.648 4.976 4.340 -0.020 0.000 0.279 37 L C -0.874 176.062 176.870 0.110 0.000 1.014 37 L CA 0.100 55.003 54.840 0.106 0.000 0.814 37 L CB 2.114 44.220 42.059 0.077 0.000 1.257 37 L HN 0.939 nan 8.230 nan 0.000 0.424 38 T N 0.802 115.440 114.554 0.140 0.000 2.812 38 T HA 1.001 5.339 4.350 -0.020 0.000 0.294 38 T C -0.187 174.638 174.700 0.209 0.000 1.159 38 T CA -0.376 61.813 62.100 0.150 0.000 1.008 38 T CB 1.509 70.452 68.868 0.125 0.000 1.289 38 T HN 1.427 nan 8.240 nan 0.000 0.514 39 G N 0.673 109.593 108.800 0.200 0.000 2.371 39 G HA2 0.216 4.164 3.960 -0.020 0.000 0.663 39 G HA3 0.216 4.164 3.960 -0.020 0.000 0.663 39 G C -1.199 173.819 174.900 0.197 0.000 1.311 39 G CA -0.580 44.667 45.100 0.245 0.000 0.985 39 G HN 1.125 nan 8.290 nan 0.000 0.566 40 K N -0.098 120.428 120.400 0.211 0.000 2.402 40 K HA 0.491 4.799 4.320 -0.020 0.000 0.285 40 K C 1.125 177.924 176.600 0.331 0.000 1.054 40 K CA 0.591 57.008 56.287 0.218 0.000 1.001 40 K CB 0.836 33.446 32.500 0.183 0.000 0.946 40 K HN 2.503 nan 8.250 nan 0.000 0.473 41 G N 1.617 110.580 108.800 0.272 0.000 2.211 41 G HA2 -0.234 3.714 3.960 -0.020 0.000 0.201 41 G HA3 -0.234 3.714 3.960 -0.020 0.000 0.201 41 G C 0.337 175.333 174.900 0.160 0.000 0.997 41 G CA 0.006 45.261 45.100 0.258 0.000 0.652 41 G HN 0.462 nan 8.290 nan 0.000 0.500 42 V N 1.102 121.110 119.914 0.157 0.000 3.949 42 V HA 0.257 4.365 4.120 -0.020 0.000 0.195 42 V C 1.925 178.064 176.094 0.074 0.000 1.114 42 V CA 1.512 63.879 62.300 0.111 0.000 1.384 42 V CB -0.016 31.886 31.823 0.130 0.000 1.685 42 V HN 0.311 nan 8.190 nan 0.000 0.492 43 D N -0.522 119.927 120.400 0.082 0.000 2.360 43 D HA 0.054 4.682 4.640 -0.020 0.000 0.210 43 D C 0.623 176.957 176.300 0.058 0.000 1.047 43 D CA 0.163 54.198 54.000 0.059 0.000 0.854 43 D CB 0.212 41.045 40.800 0.054 0.000 0.936 43 D HN 0.507 nan 8.370 nan 0.000 0.514 44 Q N 0.484 120.330 119.800 0.077 0.000 2.387 44 Q HA 0.271 4.599 4.340 -0.020 0.000 0.273 44 Q C -0.895 175.152 176.000 0.079 0.000 1.089 44 Q CA -0.993 54.854 55.803 0.073 0.000 0.824 44 Q CB 1.843 30.631 28.738 0.083 0.000 1.367 44 Q HN -0.021 nan 8.270 nan 0.000 0.443 45 D N 3.330 123.766 120.400 0.061 0.000 2.571 45 D HA 0.008 4.636 4.640 -0.020 0.000 0.231 45 D C -2.154 174.204 176.300 0.097 0.000 1.133 45 D CA -0.390 53.645 54.000 0.059 0.000 0.862 45 D CB 0.158 40.982 40.800 0.040 0.000 1.179 45 D HN 0.188 nan 8.370 nan 0.000 0.474 46 P HA 0.146 nan 4.420 nan 0.000 0.286 46 P C -0.305 177.011 177.300 0.027 0.000 1.321 46 P CA -0.381 62.753 63.100 0.057 0.000 0.790 46 P CB 0.562 32.296 31.700 0.057 0.000 0.897 47 K N 1.757 122.163 120.400 0.010 0.000 2.355 47 K HA 0.348 4.656 4.320 -0.020 0.000 0.270 47 K C 1.261 177.836 176.600 -0.041 0.000 1.003 47 K CA 0.429 56.718 56.287 0.003 0.000 0.957 47 K CB -0.093 32.412 32.500 0.007 0.000 0.939 47 K HN 0.730 nan 8.250 nan 0.000 0.482 48 G N 1.593 110.370 108.800 -0.039 0.000 2.153 48 G HA2 -0.287 3.662 3.960 -0.020 0.000 0.252 48 G HA3 -0.287 3.662 3.960 -0.020 0.000 0.252 48 G C 0.807 175.604 174.900 -0.171 0.000 0.994 48 G CA 0.774 45.830 45.100 -0.072 0.000 0.698 48 G HN 0.656 nan 8.290 nan 0.000 0.521 49 T N -0.600 113.794 114.554 -0.266 0.000 2.857 49 T HA 0.268 4.606 4.350 -0.020 0.000 0.266 49 T C 0.751 174.940 174.700 -0.852 0.000 1.048 49 T CA 1.226 62.959 62.100 -0.611 0.000 1.139 49 T CB -0.014 68.372 68.868 -0.802 0.000 0.874 49 T HN 0.381 nan 8.240 nan 0.000 0.455 50 F N 0.311 120.172 119.950 -0.149 0.000 2.561 50 F HA 0.649 5.173 4.527 -0.005 0.000 0.321 50 F C 0.389 176.147 175.800 -0.070 0.000 1.065 50 F CA -1.370 56.553 58.000 -0.129 0.000 0.934 50 F CB 1.776 40.678 39.000 -0.164 0.000 1.215 50 F HN -0.380 nan 8.300 nan 0.000 0.471 51 R N 1.397 121.984 120.500 0.144 0.000 2.836 51 R HA 0.718 5.046 4.340 -0.020 0.000 0.269 51 R C -1.753 174.584 176.300 0.062 0.000 1.010 51 R CA -1.103 55.046 56.100 0.081 0.000 0.930 51 R CB 3.132 33.460 30.300 0.048 0.000 1.218 51 R HN 0.685 nan 8.270 nan 0.000 0.473 52 I N 0.446 121.043 120.570 0.045 0.000 2.569 52 I HA 0.279 4.437 4.170 -0.020 0.000 0.296 52 I C -0.911 175.225 176.117 0.031 0.000 1.028 52 I CA -0.928 60.379 61.300 0.011 0.000 1.082 52 I CB 2.197 40.196 38.000 -0.002 0.000 1.264 52 I HN 0.619 nan 8.210 nan 0.000 0.429 53 N N 4.382 123.087 118.700 0.008 0.000 2.411 53 N HA 0.028 4.756 4.740 -0.020 0.000 0.259 53 N C 1.141 176.717 175.510 0.110 0.000 1.103 53 N CA -0.223 52.851 53.050 0.041 0.000 0.954 53 N CB 0.766 39.264 38.487 0.018 0.000 1.085 53 N HN 0.686 nan 8.380 nan 0.000 0.485 54 E N 2.593 122.873 120.200 0.132 0.000 2.160 54 E HA -0.303 4.036 4.350 -0.020 0.000 0.195 54 E C 0.499 177.244 176.600 0.241 0.000 0.991 54 E CA 1.516 58.030 56.400 0.190 0.000 0.810 54 E CB -0.170 29.595 29.700 0.108 0.000 0.742 54 E HN 0.688 nan 8.360 nan 0.000 0.466 55 N N 0.214 119.019 118.700 0.174 0.000 2.220 55 N HA -0.080 4.648 4.740 -0.020 0.000 0.182 55 N C 1.784 177.439 175.510 0.241 0.000 1.023 55 N CA 1.747 54.895 53.050 0.164 0.000 0.856 55 N CB 0.088 38.630 38.487 0.092 0.000 0.997 55 N HN 0.364 nan 8.380 nan 0.000 0.429 56 T N -3.553 111.101 114.554 0.166 0.000 3.022 56 T HA 0.307 4.645 4.350 -0.020 0.000 0.250 56 T C 1.553 176.208 174.700 -0.075 0.000 1.060 56 T CA 0.402 62.555 62.100 0.088 0.000 1.013 56 T CB 0.411 69.292 68.868 0.022 0.000 0.982 56 T HN 0.271 nan 8.240 nan 0.000 0.508 57 G N 1.358 109.970 108.800 -0.315 0.000 2.168 57 G HA2 -0.295 3.653 3.960 -0.020 0.000 0.263 57 G HA3 -0.295 3.653 3.960 -0.020 0.000 0.263 57 G C 0.238 174.864 174.900 -0.458 0.000 0.977 57 G CA 0.478 44.985 45.100 -0.987 0.000 0.659 57 G HN 1.053 nan 8.290 nan 0.000 0.533 58 S N -0.426 115.141 115.700 -0.221 0.000 2.531 58 S HA 0.525 4.983 4.470 -0.020 0.000 0.279 58 S C 0.508 175.046 174.600 -0.104 0.000 1.305 58 S CA -0.038 58.083 58.200 -0.132 0.000 1.058 58 S CB 1.105 64.266 63.200 -0.066 0.000 0.899 58 S HN 0.849 nan 8.310 nan 0.000 0.493 59 V N 5.471 125.332 119.914 -0.088 0.000 2.427 59 V HA 0.626 4.735 4.120 -0.020 0.000 0.286 59 V C 0.244 176.345 176.094 0.012 0.000 1.034 59 V CA -0.472 61.799 62.300 -0.049 0.000 0.893 59 V CB 1.513 33.282 31.823 -0.090 0.000 0.982 59 V HN 1.045 nan 8.190 nan 0.000 0.452 60 S N 3.722 119.461 115.700 0.065 0.000 2.634 60 S HA 0.825 5.283 4.470 -0.020 0.000 0.296 60 S C -0.888 173.815 174.600 0.171 0.000 1.104 60 S CA -0.802 57.459 58.200 0.101 0.000 0.920 60 S CB 2.061 65.303 63.200 0.071 0.000 1.111 60 S HN 0.617 nan 8.310 nan 0.000 0.493 61 V N 1.294 121.294 119.914 0.143 0.000 2.715 61 V HA 0.694 4.803 4.120 -0.020 0.000 0.310 61 V C 0.831 176.893 176.094 -0.053 0.000 1.054 61 V CA 0.122 62.422 62.300 0.001 0.000 0.928 61 V CB 2.100 33.948 31.823 0.042 0.000 1.007 61 V HN 1.293 nan 8.190 nan 0.000 0.437 62 T N 2.765 117.142 114.554 -0.295 0.000 3.044 62 T HA 0.386 4.724 4.350 -0.020 0.000 0.260 62 T C 0.335 174.647 174.700 -0.648 0.000 1.019 62 T CA -0.016 61.925 62.100 -0.264 0.000 0.921 62 T CB -0.107 68.637 68.868 -0.207 0.000 1.053 62 T HN 0.870 nan 8.240 nan 0.000 0.533 63 R N -1.028 118.806 120.500 -1.109 0.000 2.728 63 R HA 0.560 4.888 4.340 -0.020 0.000 0.274 63 R C -1.348 174.224 176.300 -1.215 0.000 1.030 63 R CA -0.839 54.451 56.100 -1.350 0.000 0.876 63 R CB 0.514 30.450 30.300 -0.606 0.000 1.259 63 R HN -0.083 nan 8.270 nan 0.000 0.468 64 T N 1.078 115.202 114.554 -0.718 0.000 2.907 64 T HA 0.472 4.810 4.350 -0.020 0.000 0.298 64 T C -0.214 174.402 174.700 -0.139 0.000 1.017 64 T CA -0.366 61.624 62.100 -0.183 0.000 1.118 64 T CB 0.254 69.160 68.868 0.063 0.000 0.948 64 T HN 0.352 nan 8.240 nan 0.000 0.531 65 L N 3.383 124.584 121.223 -0.038 0.000 2.319 65 L HA 0.620 4.948 4.340 -0.020 0.000 0.267 65 L C -0.470 176.424 176.870 0.041 0.000 1.011 65 L CA -1.101 53.739 54.840 0.000 0.000 0.818 65 L CB 1.970 44.056 42.059 0.046 0.000 1.316 65 L HN 0.545 nan 8.230 nan 0.000 0.432 66 D N 0.334 120.764 120.400 0.051 0.000 2.549 66 D HA 0.215 4.843 4.640 -0.020 0.000 0.251 66 D C 0.550 176.883 176.300 0.055 0.000 1.153 66 D CA -0.514 53.513 54.000 0.045 0.000 0.861 66 D CB 2.032 42.848 40.800 0.027 0.000 1.207 66 D HN 0.444 nan 8.370 nan 0.000 0.543 67 R N 2.584 123.115 120.500 0.052 0.000 2.127 67 R HA -0.121 4.207 4.340 -0.020 0.000 0.238 67 R C 0.834 177.146 176.300 0.019 0.000 1.134 67 R CA 1.314 57.440 56.100 0.044 0.000 0.975 67 R CB 0.292 30.614 30.300 0.037 0.000 0.865 67 R HN 0.381 nan 8.270 nan 0.000 0.447 68 E N -0.369 119.841 120.200 0.016 0.000 2.347 68 E HA -0.078 4.260 4.350 -0.020 0.000 0.196 68 E C 1.559 178.158 176.600 -0.001 0.000 1.008 68 E CA 1.083 57.486 56.400 0.004 0.000 0.852 68 E CB 0.054 29.758 29.700 0.006 0.000 0.783 68 E HN 0.392 nan 8.360 nan 0.000 0.505 69 T N 0.538 115.095 114.554 0.005 0.000 2.837 69 T HA 0.160 4.498 4.350 -0.020 0.000 0.248 69 T C 1.088 175.773 174.700 -0.026 0.000 1.033 69 T CA 0.567 62.666 62.100 -0.002 0.000 1.150 69 T CB 0.337 69.213 68.868 0.014 0.000 0.865 69 T HN -0.012 nan 8.240 nan 0.000 0.425 70 I N 0.205 120.758 120.570 -0.029 0.000 2.534 70 I HA 0.465 4.623 4.170 -0.020 0.000 0.288 70 I C 0.452 176.510 176.117 -0.097 0.000 1.077 70 I CA -0.766 60.452 61.300 -0.136 0.000 1.051 70 I CB 2.239 40.048 38.000 -0.319 0.000 1.234 70 I HN 0.116 nan 8.210 nan 0.000 0.425 71 A N 3.469 126.224 122.820 -0.109 0.000 2.095 71 A HA 0.253 4.561 4.320 -0.020 0.000 0.212 71 A C 0.837 178.405 177.584 -0.027 0.000 1.162 71 A CA 0.674 52.691 52.037 -0.034 0.000 0.753 71 A CB 0.380 19.364 19.000 -0.028 0.000 0.840 71 A HN 0.615 nan 8.150 nan 0.000 0.468 72 T N -1.365 113.106 114.554 -0.139 0.000 2.956 72 T HA 0.575 4.913 4.350 -0.020 0.000 0.312 72 T C -2.158 172.400 174.700 -0.237 0.000 1.151 72 T CA -0.411 61.644 62.100 -0.074 0.000 1.024 72 T CB 0.743 69.583 68.868 -0.046 0.000 1.140 72 T HN 0.124 nan 8.240 nan 0.000 0.473 73 Y N 2.088 122.364 120.300 -0.039 0.000 2.393 73 Y HA 0.547 5.082 4.550 -0.025 0.000 0.341 73 Y C 0.330 176.150 175.900 -0.134 0.000 0.988 73 Y CA -0.860 57.207 58.100 -0.054 0.000 1.078 73 Y CB 1.998 40.428 38.460 -0.050 0.000 1.203 73 Y HN 0.538 nan 8.280 nan 0.000 0.453 74 Q N 4.219 124.021 119.800 0.003 0.000 2.431 74 Q HA 0.505 4.833 4.340 -0.020 0.000 0.249 74 Q C -1.476 174.377 176.000 -0.246 0.000 1.025 74 Q CA -0.240 55.472 55.803 -0.152 0.000 0.835 74 Q CB 0.409 29.050 28.738 -0.161 0.000 1.207 74 Q HN 0.727 nan 8.270 nan 0.000 0.490 75 L N 2.796 123.843 121.223 -0.294 0.000 2.448 75 L HA 0.517 4.845 4.340 -0.020 0.000 0.258 75 L C -0.744 175.820 176.870 -0.509 0.000 1.104 75 L CA -1.052 53.636 54.840 -0.254 0.000 0.800 75 L CB 0.720 42.671 42.059 -0.180 0.000 1.241 75 L HN 0.573 nan 8.230 nan 0.000 0.472 76 Y N -0.289 120.016 120.300 0.008 0.000 2.442 76 Y HA 0.579 5.116 4.550 -0.022 0.000 0.344 76 Y C -0.375 175.542 175.900 0.028 0.000 0.976 76 Y CA -0.710 57.400 58.100 0.017 0.000 1.040 76 Y CB 2.318 40.793 38.460 0.025 0.000 1.228 76 Y HN 0.141 nan 8.280 nan 0.000 0.451 77 V N 4.292 124.313 119.914 0.178 0.000 2.735 77 V HA 0.665 4.774 4.120 -0.020 0.000 0.310 77 V C -1.211 174.984 176.094 0.168 0.000 1.061 77 V CA -0.361 62.033 62.300 0.158 0.000 0.913 77 V CB 1.852 33.749 31.823 0.123 0.000 1.005 77 V HN 0.911 nan 8.190 nan 0.000 0.428 78 E N 3.046 123.344 120.200 0.163 0.000 2.416 78 E HA 0.668 5.006 4.350 -0.020 0.000 0.273 78 E C -1.287 175.358 176.600 0.074 0.000 0.935 78 E CA -0.842 55.622 56.400 0.107 0.000 0.784 78 E CB 2.283 32.023 29.700 0.066 0.000 1.301 78 E HN 0.641 nan 8.360 nan 0.000 0.454 79 T N -0.993 113.546 114.554 -0.026 0.000 2.895 79 T HA 0.643 4.981 4.350 -0.020 0.000 0.283 79 T C 0.097 174.738 174.700 -0.097 0.000 1.014 79 T CA -0.477 61.525 62.100 -0.164 0.000 1.037 79 T CB 1.484 70.185 68.868 -0.279 0.000 1.006 79 T HN 0.672 nan 8.240 nan 0.000 0.468 80 T N -0.870 113.621 114.554 -0.106 0.000 2.865 80 T HA 0.626 4.964 4.350 -0.020 0.000 0.294 80 T C -0.797 173.861 174.700 -0.069 0.000 1.119 80 T CA -0.873 61.190 62.100 -0.061 0.000 1.007 80 T CB 1.723 70.573 68.868 -0.030 0.000 1.225 80 T HN 0.802 nan 8.240 nan 0.000 0.515 81 D N 0.493 120.866 120.400 -0.046 0.000 2.447 81 D HA 0.474 5.102 4.640 -0.020 0.000 0.265 81 D C 1.711 177.993 176.300 -0.030 0.000 1.250 81 D CA -0.222 53.753 54.000 -0.041 0.000 1.046 81 D CB 0.202 40.984 40.800 -0.031 0.000 1.095 81 D HN 0.715 nan 8.370 nan 0.000 0.555 82 A N -0.133 122.673 122.820 -0.023 0.000 1.978 82 A HA -0.177 4.131 4.320 -0.020 0.000 0.220 82 A C 2.132 179.711 177.584 -0.009 0.000 1.170 82 A CA 2.444 54.472 52.037 -0.014 0.000 0.636 82 A CB -1.148 17.845 19.000 -0.011 0.000 0.810 82 A HN 0.599 nan 8.150 nan 0.000 0.448 83 S N -1.563 114.131 115.700 -0.010 0.000 2.474 83 S HA 0.234 4.693 4.470 -0.020 0.000 0.235 83 S C 1.487 176.084 174.600 -0.005 0.000 0.997 83 S CA 1.660 59.856 58.200 -0.007 0.000 0.949 83 S CB -0.362 62.833 63.200 -0.008 0.000 0.766 83 S HN 1.942 nan 8.310 nan 0.000 0.517 84 G N 0.638 109.433 108.800 -0.008 0.000 2.195 84 G HA2 -0.240 3.709 3.960 -0.020 0.000 0.224 84 G HA3 -0.240 3.709 3.960 -0.020 0.000 0.224 84 G C 0.005 174.901 174.900 -0.007 0.000 0.990 84 G CA 0.172 45.269 45.100 -0.005 0.000 0.639 84 G HN 0.751 nan 8.290 nan 0.000 0.514 85 K N 1.816 122.209 120.400 -0.011 0.000 2.416 85 K HA 0.412 4.720 4.320 -0.020 0.000 0.283 85 K C 0.309 176.899 176.600 -0.017 0.000 1.037 85 K CA 0.210 56.489 56.287 -0.012 0.000 0.995 85 K CB 0.152 32.644 32.500 -0.013 0.000 0.938 85 K HN 0.073 nan 8.250 nan 0.000 0.475 86 T N 5.404 119.950 114.554 -0.013 0.000 2.888 86 T HA 0.069 4.408 4.350 -0.020 0.000 0.301 86 T C 1.270 175.958 174.700 -0.020 0.000 1.001 86 T CA -0.106 61.985 62.100 -0.015 0.000 1.147 86 T CB 0.488 69.352 68.868 -0.008 0.000 0.931 86 T HN 0.556 nan 8.240 nan 0.000 0.541 87 L N 1.545 122.750 121.223 -0.030 0.000 2.349 87 L HA 0.328 4.656 4.340 -0.020 0.000 0.200 87 L C 1.053 177.909 176.870 -0.023 0.000 1.064 87 L CA 0.546 55.366 54.840 -0.032 0.000 0.821 87 L CB 0.133 42.161 42.059 -0.052 0.000 1.027 87 L HN 0.572 nan 8.230 nan 0.000 0.476 88 E N -0.364 119.823 120.200 -0.022 0.000 2.317 88 E HA 0.528 4.867 4.350 -0.020 0.000 0.270 88 E C -0.465 176.147 176.600 0.020 0.000 0.885 88 E CA -0.128 56.271 56.400 -0.001 0.000 0.760 88 E CB 2.576 32.275 29.700 -0.002 0.000 1.227 88 E HN 0.145 nan 8.360 nan 0.000 0.434 89 G N 2.170 110.990 108.800 0.033 0.000 2.660 89 G HA2 -0.172 3.776 3.960 -0.020 0.000 0.215 89 G HA3 -0.172 3.776 3.960 -0.020 0.000 0.215 89 G C -2.693 172.229 174.900 0.036 0.000 1.345 89 G CA -1.038 44.094 45.100 0.053 0.000 0.877 89 G HN 0.441 nan 8.290 nan 0.000 0.549 90 P HA 0.508 nan 4.420 nan 0.000 0.275 90 P C 0.065 177.457 177.300 0.152 0.000 1.228 90 P CA 0.031 63.191 63.100 0.100 0.000 0.786 90 P CB 1.356 33.090 31.700 0.057 0.000 0.927 91 V N -0.333 119.698 119.914 0.195 0.000 2.769 91 V HA 0.703 4.811 4.120 -0.020 0.000 0.312 91 V C -2.822 173.371 176.094 0.166 0.000 1.061 91 V CA -3.184 59.222 62.300 0.177 0.000 0.931 91 V CB 1.704 33.584 31.823 0.095 0.000 1.010 91 V HN 0.281 nan 8.190 nan 0.000 0.433 92 P HA 0.456 nan 4.420 nan 0.000 0.271 92 P C -1.059 176.142 177.300 -0.165 0.000 1.218 92 P CA -0.068 62.909 63.100 -0.206 0.000 0.780 92 P CB 0.737 32.355 31.700 -0.137 0.000 0.901 93 L N 2.343 123.418 121.223 -0.247 0.000 2.439 93 L HA 0.434 4.762 4.340 -0.020 0.000 0.270 93 L C -0.880 175.871 176.870 -0.198 0.000 0.972 93 L CA -0.358 54.378 54.840 -0.174 0.000 0.836 93 L CB 1.521 43.487 42.059 -0.155 0.000 1.255 93 L HN 0.155 nan 8.230 nan 0.000 0.404 94 E N 4.264 124.375 120.200 -0.148 0.000 2.204 94 E HA 0.614 4.953 4.350 -0.020 0.000 0.276 94 E C -1.045 175.481 176.600 -0.125 0.000 0.974 94 E CA -0.579 55.744 56.400 -0.128 0.000 0.815 94 E CB 2.557 32.205 29.700 -0.088 0.000 1.119 94 E HN 0.427 nan 8.360 nan 0.000 0.393 95 V N 3.551 123.402 119.914 -0.105 0.000 2.588 95 V HA 0.474 4.582 4.120 -0.020 0.000 0.304 95 V C -0.038 176.068 176.094 0.021 0.000 1.042 95 V CA -0.717 61.524 62.300 -0.098 0.000 0.877 95 V CB 1.629 33.291 31.823 -0.268 0.000 0.996 95 V HN 0.511 nan 8.190 nan 0.000 0.425 96 I N 4.019 124.605 120.570 0.028 0.000 2.433 96 I HA 0.466 4.624 4.170 -0.020 0.000 0.292 96 I C -0.526 175.646 176.117 0.091 0.000 1.001 96 I CA -1.011 60.324 61.300 0.057 0.000 1.119 96 I CB 2.191 40.205 38.000 0.023 0.000 1.289 96 I HN 0.255 nan 8.210 nan 0.000 0.438 97 V N 6.679 126.669 119.914 0.126 0.000 2.385 97 V HA 0.281 4.389 4.120 -0.020 0.000 0.269 97 V C 0.296 176.437 176.094 0.077 0.000 1.043 97 V CA -0.381 61.997 62.300 0.130 0.000 0.906 97 V CB 0.968 32.899 31.823 0.181 0.000 0.995 97 V HN 0.390 nan 8.190 nan 0.000 0.467 98 I N 4.287 124.895 120.570 0.064 0.000 2.331 98 I HA 0.383 4.541 4.170 -0.020 0.000 0.292 98 I C 0.231 176.372 176.117 0.040 0.000 0.998 98 I CA -0.038 61.288 61.300 0.043 0.000 1.267 98 I CB 1.468 39.489 38.000 0.034 0.000 1.386 98 I HN 0.608 nan 8.210 nan 0.000 0.476 99 D N 0.000 120.418 120.400 0.031 0.000 6.856 99 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 99 D CA 0.000 54.016 54.000 0.027 0.000 0.868 99 D CB 0.000 40.813 40.800 0.022 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683