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 2wh4_1_0 DATA FIRST_RESID 10 DATA SEQUENCE TRNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.000 10 T C 0.000 174.701 174.700 0.002 0.000 0.000 10 T CA 0.000 62.101 62.100 0.002 0.000 0.000 10 T CB 0.000 68.869 68.868 0.002 0.000 0.000 11 R N 0.313 120.815 120.500 0.002 0.000 2.429 11 R HA 0.292 4.632 4.340 -0.000 0.000 0.189 11 R C -0.792 175.509 176.300 0.002 0.000 1.106 11 R CA 0.098 56.199 56.100 0.002 0.000 1.138 11 R CB -0.727 29.574 30.300 0.002 0.000 1.323 11 R HN 0.704 nan 8.270 nan 0.000 0.756 12 N N -2.015 116.686 118.700 0.003 0.000 1.900 12 N HA 0.028 4.768 4.740 -0.000 0.000 0.227 12 N C 0.942 176.454 175.510 0.003 0.000 1.411 12 N CA 0.304 53.356 53.050 0.003 0.000 0.780 12 N CB 1.006 39.494 38.487 0.003 0.000 1.082 12 N HN 0.239 nan 8.380 nan 0.000 0.505 13 G N 1.179 109.981 108.800 0.003 0.000 3.024 13 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.202 13 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.202 13 G C 0.472 175.374 174.900 0.003 0.000 1.195 13 G CA 0.456 45.558 45.100 0.003 0.000 0.924 13 G HN 0.147 nan 8.290 nan 0.000 0.500 14 R N -0.383 120.119 120.500 0.003 0.000 2.536 14 R HA 0.554 4.894 4.340 -0.000 0.000 0.279 14 R C -1.179 175.123 176.300 0.004 0.000 1.001 14 R CA -0.511 55.591 56.100 0.004 0.000 1.027 14 R CB 1.050 31.353 30.300 0.004 0.000 1.096 14 R HN 0.155 nan 8.270 nan 0.000 0.502 15 D N 0.048 120.451 120.400 0.005 0.000 2.555 15 D HA -0.010 4.630 4.640 -0.000 0.000 0.209 15 D C -1.156 175.148 176.300 0.006 0.000 1.043 15 D CA -0.199 53.804 54.000 0.006 0.000 0.836 15 D CB 0.823 41.626 40.800 0.006 0.000 3.236 15 D HN 0.477 nan 8.370 nan 0.000 0.467 16 S N 2.063 117.767 115.700 0.007 0.000 2.624 16 S HA 0.556 5.026 4.470 -0.000 0.000 0.263 16 S C 0.296 174.900 174.600 0.007 0.000 1.287 16 S CA -0.621 57.583 58.200 0.007 0.000 0.990 16 S CB 1.074 64.279 63.200 0.008 0.000 0.950 16 S HN 0.539 nan 8.310 nan 0.000 0.561 17 Q N 0.544 120.348 119.800 0.006 0.000 2.222 17 Q HA 0.671 5.011 4.340 -0.000 0.000 0.252 17 Q C -0.126 175.878 176.000 0.007 0.000 0.926 17 Q CA -1.115 54.691 55.803 0.006 0.000 0.899 17 Q CB 1.130 29.870 28.738 0.004 0.000 1.250 17 Q HN 0.905 nan 8.270 nan 0.000 0.441 18 A N 2.398 125.223 122.820 0.008 0.000 2.586 18 A HA 0.007 4.327 4.320 -0.000 0.000 0.231 18 A C 0.199 177.788 177.584 0.009 0.000 1.055 18 A CA 0.041 52.084 52.037 0.010 0.000 0.756 18 A CB 0.133 19.139 19.000 0.010 0.000 0.988 18 A HN 0.766 nan 8.150 nan 0.000 0.509 19 K N 1.589 121.996 120.400 0.012 0.000 2.455 19 K HA 0.056 4.376 4.320 -0.000 0.000 0.206 19 K C -0.320 176.286 176.600 0.010 0.000 1.027 19 K CA -0.335 55.959 56.287 0.011 0.000 1.113 19 K CB 0.306 32.816 32.500 0.016 0.000 0.850 19 K HN 0.793 nan 8.250 nan 0.000 0.503 20 R N 1.053 121.559 120.500 0.010 0.000 2.800 20 R HA -0.200 4.140 4.340 -0.000 0.000 0.246 20 R C -0.178 176.127 176.300 0.008 0.000 0.855 20 R CA 0.603 56.708 56.100 0.009 0.000 0.631 20 R CB -2.718 27.584 30.300 0.003 0.000 1.386 20 R HN 0.215 nan 8.270 nan 0.000 0.519 21 L N -0.060 121.171 121.223 0.014 0.000 2.440 21 L HA 0.795 5.135 4.340 -0.000 0.000 0.262 21 L C 1.390 178.267 176.870 0.011 0.000 1.072 21 L CA 0.219 55.067 54.840 0.014 0.000 0.798 21 L CB 1.430 43.503 42.059 0.024 0.000 1.307 21 L HN 0.746 nan 8.230 nan 0.000 0.475 22 G N -0.819 107.980 108.800 -0.002 0.000 2.373 22 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.634 22 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.634 22 G C -1.297 173.565 174.900 -0.065 0.000 1.267 22 G CA -0.894 44.197 45.100 -0.014 0.000 1.008 22 G HN 0.403 nan 8.290 nan 0.000 0.497 23 V N 1.639 121.522 119.914 -0.052 0.000 2.508 23 V HA 0.343 4.463 4.120 -0.000 0.000 0.281 23 V C 1.016 177.011 176.094 -0.165 0.000 1.041 23 V CA 0.348 62.602 62.300 -0.076 0.000 1.016 23 V CB 1.465 33.362 31.823 0.124 0.000 0.984 23 V HN 0.690 nan 8.190 nan 0.000 0.478 24 K N 3.641 123.928 120.400 -0.187 0.000 2.354 24 K HA 0.280 4.600 4.320 -0.000 0.000 0.194 24 K C 0.387 176.794 176.600 -0.322 0.000 1.038 24 K CA 0.226 56.373 56.287 -0.234 0.000 1.052 24 K CB 0.472 32.902 32.500 -0.117 0.000 0.861 24 K HN 0.414 nan 8.250 nan 0.000 0.535 25 R N 0.558 120.888 120.500 -0.283 0.000 2.575 25 R HA 0.255 4.595 4.340 -0.000 0.000 0.292 25 R C -0.754 175.511 176.300 -0.059 0.000 1.246 25 R CA -0.482 55.498 56.100 -0.200 0.000 0.973 25 R CB 0.472 30.749 30.300 -0.038 0.000 1.187 25 R HN 0.021 nan 8.270 nan 0.000 0.478 26 Y N 0.854 121.198 120.300 0.074 0.000 2.335 26 Y HA 0.013 4.563 4.550 -0.000 0.000 0.348 26 Y C 1.425 177.363 175.900 0.062 0.000 1.280 26 Y CA -0.247 57.845 58.100 -0.013 0.000 1.504 26 Y CB 0.589 38.987 38.460 -0.103 0.000 1.366 26 Y HN 0.417 nan 8.280 nan 0.000 0.621 27 E N 0.481 120.725 120.200 0.073 0.000 2.480 27 E HA 0.152 4.502 4.350 -0.000 0.000 0.258 27 E C 0.764 177.449 176.600 0.142 0.000 0.984 27 E CA 1.098 57.610 56.400 0.186 0.000 0.930 27 E CB -0.141 29.584 29.700 0.041 0.000 0.936 27 E HN 0.859 nan 8.360 nan 0.000 0.466 28 G N 3.685 112.581 108.800 0.160 0.000 2.424 28 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.207 28 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.207 28 G C 0.054 175.009 174.900 0.092 0.000 1.061 28 G CA 0.020 45.182 45.100 0.105 0.000 0.657 28 G HN 0.599 nan 8.290 nan 0.000 0.508 29 Q N 0.828 120.688 119.800 0.100 0.000 2.414 29 Q HA 0.407 4.747 4.340 -0.000 0.000 0.288 29 Q C 0.493 176.531 176.000 0.064 0.000 1.086 29 Q CA 0.398 56.245 55.803 0.074 0.000 0.943 29 Q CB 1.243 30.021 28.738 0.066 0.000 1.282 29 Q HN 0.386 nan 8.270 nan 0.000 0.438 30 V N 2.113 122.055 119.914 0.046 0.000 2.686 30 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 30 V C 0.137 176.253 176.094 0.036 0.000 1.057 30 V CA -0.470 61.854 62.300 0.040 0.000 1.012 30 V CB 1.186 33.028 31.823 0.031 0.000 1.006 30 V HN 0.633 nan 8.190 nan 0.000 0.477 31 V N 1.542 121.477 119.914 0.036 0.000 3.120 31 V HA 0.680 4.800 4.120 -0.000 0.000 0.303 31 V C -0.809 175.305 176.094 0.033 0.000 1.238 31 V CA -1.257 61.063 62.300 0.033 0.000 1.008 31 V CB 2.138 33.984 31.823 0.039 0.000 1.064 31 V HN 0.818 nan 8.190 nan 0.000 0.434 32 R N 1.861 122.381 120.500 0.033 0.000 2.536 32 R HA 0.813 5.153 4.340 -0.000 0.000 0.279 32 R C 0.382 176.712 176.300 0.049 0.000 1.001 32 R CA -0.034 56.086 56.100 0.034 0.000 1.027 32 R CB 1.728 32.044 30.300 0.027 0.000 1.096 32 R HN 1.224 nan 8.270 nan 0.000 0.502 33 A N 1.095 123.947 122.820 0.053 0.000 2.561 33 A HA 0.335 4.655 4.320 -0.000 0.000 0.234 33 A C 1.323 178.966 177.584 0.098 0.000 1.055 33 A CA 1.100 53.185 52.037 0.080 0.000 0.756 33 A CB -0.489 18.554 19.000 0.071 0.000 0.986 33 A HN 0.935 nan 8.150 nan 0.000 0.505 34 G N 1.607 110.512 108.800 0.174 0.000 2.956 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.210 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.210 34 G C 0.418 175.403 174.900 0.143 0.000 1.316 34 G CA 0.103 45.289 45.100 0.143 0.000 0.819 34 G HN 0.997 nan 8.290 nan 0.000 0.544 35 N N 2.219 120.976 118.700 0.095 0.000 2.030 35 N HA 0.070 4.810 4.740 -0.000 0.000 0.292 35 N C 0.703 176.283 175.510 0.116 0.000 1.315 35 N CA 1.486 54.579 53.050 0.072 0.000 0.810 35 N CB 0.220 38.738 38.487 0.051 0.000 1.048 35 N HN 0.989 nan 8.380 nan 0.000 0.492 36 I N 0.381 121.001 120.570 0.083 0.000 2.519 36 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 36 I C 0.960 177.106 176.117 0.048 0.000 1.047 36 I CA -0.062 61.307 61.300 0.114 0.000 1.381 36 I CB 0.642 38.681 38.000 0.065 0.000 1.417 36 I HN 0.405 nan 8.210 nan 0.000 0.540 37 L N 4.457 125.701 121.223 0.034 0.000 2.500 37 L HA 0.463 4.803 4.340 -0.000 0.000 0.219 37 L C 0.156 176.988 176.870 -0.064 0.000 1.057 37 L CA 0.098 54.926 54.840 -0.020 0.000 0.854 37 L CB 0.092 42.128 42.059 -0.038 0.000 1.078 37 L HN 0.504 nan 8.230 nan 0.000 0.480 38 V N 0.501 120.376 119.914 -0.066 0.000 2.851 38 V HA 0.480 4.600 4.120 -0.000 0.000 0.307 38 V C -0.957 175.111 176.094 -0.043 0.000 1.129 38 V CA -0.709 61.522 62.300 -0.114 0.000 0.932 38 V CB 2.774 34.440 31.823 -0.262 0.000 1.024 38 V HN 0.076 nan 8.190 nan 0.000 0.426 39 R N 4.148 124.624 120.500 -0.040 0.000 2.494 39 R HA 0.679 5.019 4.340 -0.000 0.000 0.305 39 R C -0.757 175.552 176.300 0.016 0.000 0.959 39 R CA -0.466 55.639 56.100 0.008 0.000 0.864 39 R CB 2.054 32.357 30.300 0.004 0.000 1.159 39 R HN 0.948 nan 8.270 nan 0.000 0.446 40 Q N 1.003 120.844 119.800 0.068 0.000 2.482 40 Q HA 0.455 4.795 4.340 -0.000 0.000 0.286 40 Q C -0.263 175.809 176.000 0.121 0.000 1.007 40 Q CA -1.022 54.827 55.803 0.076 0.000 0.801 40 Q CB 1.444 30.222 28.738 0.068 0.000 1.455 40 Q HN 0.139 nan 8.270 nan 0.000 0.398 41 R N 1.078 121.627 120.500 0.082 0.000 2.151 41 R HA 0.042 4.382 4.340 -0.000 0.000 0.220 41 R C 1.484 177.843 176.300 0.097 0.000 1.120 41 R CA 2.242 58.394 56.100 0.087 0.000 0.882 41 R CB -1.187 29.138 30.300 0.041 0.000 0.806 41 R HN 0.754 nan 8.270 nan 0.000 0.440 42 G N -1.727 107.015 108.800 -0.097 0.000 3.411 42 G HA2 0.104 4.064 3.960 -0.000 0.000 0.186 42 G HA3 0.104 4.064 3.960 -0.000 0.000 0.186 42 G C -0.408 173.989 174.900 -0.838 0.000 1.766 42 G CA 0.325 45.133 45.100 -0.487 0.000 0.971 42 G HN 0.351 nan 8.290 nan 0.000 0.590 43 T N 0.141 114.294 114.554 -0.668 0.000 3.444 43 T HA 0.320 4.670 4.350 -0.000 0.000 0.265 43 T C 1.368 175.949 174.700 -0.199 0.000 1.537 43 T CA -0.324 61.506 62.100 -0.450 0.000 1.530 43 T CB -0.321 68.270 68.868 -0.462 0.000 0.958 43 T HN 0.316 nan 8.240 nan 0.000 0.684 44 R N 0.688 121.153 120.500 -0.058 0.000 2.193 44 R HA 0.086 4.426 4.340 -0.000 0.000 0.229 44 R C -0.462 175.862 176.300 0.040 0.000 1.110 44 R CA 0.958 57.086 56.100 0.046 0.000 0.988 44 R CB 0.109 30.542 30.300 0.223 0.000 0.871 44 R HN 0.367 nan 8.270 nan 0.000 0.458 45 F N 0.335 120.186 119.950 -0.165 0.000 2.562 45 F HA 0.339 4.866 4.527 -0.000 0.000 0.319 45 F C -0.286 175.331 175.800 -0.305 0.000 1.154 45 F CA -1.146 56.726 58.000 -0.212 0.000 0.931 45 F CB 1.571 40.479 39.000 -0.152 0.000 1.198 45 F HN -0.383 nan 8.300 nan 0.000 0.444 46 K N 4.654 124.812 120.400 -0.403 0.000 2.185 46 K HA 0.354 4.674 4.320 -0.000 0.000 0.271 46 K C -2.536 173.826 176.600 -0.395 0.000 1.013 46 K CA -1.687 54.279 56.287 -0.536 0.000 0.943 46 K CB 0.680 32.492 32.500 -1.148 0.000 0.998 46 K HN 0.225 nan 8.250 nan 0.000 0.468 47 P HA -0.011 nan 4.420 nan 0.000 0.271 47 P C -0.296 176.995 177.300 -0.014 0.000 1.220 47 P CA 0.008 63.042 63.100 -0.109 0.000 0.768 47 P CB 1.154 32.804 31.700 -0.082 0.000 0.848 48 G N 3.726 112.476 108.800 -0.082 0.000 2.882 48 G HA2 0.259 4.219 3.960 -0.000 0.000 0.164 48 G HA3 0.259 4.219 3.960 -0.000 0.000 0.164 48 G C -0.548 174.450 174.900 0.163 0.000 1.429 48 G CA -0.650 44.422 45.100 -0.046 0.000 1.059 48 G HN 0.367 nan 8.290 nan 0.000 0.581 49 K N 1.195 121.817 120.400 0.370 0.000 2.297 49 K HA 0.192 4.512 4.320 -0.000 0.000 0.286 49 K C -0.377 176.269 176.600 0.077 0.000 1.053 49 K CA -0.153 56.225 56.287 0.152 0.000 0.940 49 K CB 0.524 33.062 32.500 0.065 0.000 1.019 49 K HN 0.419 nan 8.250 nan 0.000 0.475 50 N N 0.389 119.101 118.700 0.020 0.000 2.754 50 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 50 N C -1.496 173.979 175.510 -0.059 0.000 1.093 50 N CA 0.677 53.719 53.050 -0.013 0.000 0.699 50 N CB -1.127 37.360 38.487 0.001 0.000 1.016 50 N HN 0.207 nan 8.380 nan 0.000 0.552 51 V N -0.588 119.265 119.914 -0.102 0.000 2.577 51 V HA 0.678 4.798 4.120 -0.000 0.000 0.294 51 V C 0.887 176.780 176.094 -0.336 0.000 1.052 51 V CA -0.471 61.696 62.300 -0.221 0.000 0.891 51 V CB 1.817 33.558 31.823 -0.136 0.000 1.017 51 V HN 0.312 nan 8.190 nan 0.000 0.436 52 G N 4.039 112.422 108.800 -0.696 0.000 2.557 52 G HA2 0.930 4.890 3.960 -0.000 0.000 0.302 52 G HA3 0.930 4.890 3.960 -0.000 0.000 0.302 52 G C -0.661 173.852 174.900 -0.645 0.000 1.311 52 G CA -0.576 44.128 45.100 -0.661 0.000 1.030 52 G HN 0.957 nan 8.290 nan 0.000 0.509 53 M N -2.159 117.355 119.600 -0.145 0.000 2.694 53 M HA 0.732 5.212 4.480 -0.000 0.000 0.276 53 M C -0.595 175.844 176.300 0.231 0.000 1.167 53 M CA -0.625 54.763 55.300 0.146 0.000 0.849 53 M CB 1.767 34.419 32.600 0.087 0.000 1.705 53 M HN 1.401 nan 8.290 nan 0.000 0.504 54 G N -0.393 108.524 108.800 0.195 0.000 2.488 54 G HA2 0.599 4.559 3.960 -0.000 0.000 0.301 54 G HA3 0.599 4.559 3.960 -0.000 0.000 0.301 54 G C -0.519 174.338 174.900 -0.072 0.000 1.339 54 G CA -0.420 44.719 45.100 0.065 0.000 0.803 54 G HN 0.920 nan 8.290 nan 0.000 0.482 55 R N -0.299 120.125 120.500 -0.126 0.000 2.875 55 R HA -0.267 4.073 4.340 -0.000 0.000 0.262 55 R C 1.412 177.499 176.300 -0.355 0.000 0.863 55 R CA 2.725 58.711 56.100 -0.189 0.000 0.670 55 R CB -1.687 28.542 30.300 -0.120 0.000 0.590 55 R HN 0.881 nan 8.270 nan 0.000 0.337 56 D N 0.495 120.734 120.400 -0.268 0.000 2.427 56 D HA 0.159 4.799 4.640 -0.000 0.000 0.224 56 D C 0.202 176.396 176.300 -0.176 0.000 1.157 56 D CA -0.146 53.684 54.000 -0.282 0.000 0.828 56 D CB -0.346 40.405 40.800 -0.082 0.000 0.974 56 D HN 0.459 nan 8.370 nan 0.000 0.498 57 F N -0.940 119.029 119.950 0.032 0.000 2.884 57 F HA -0.222 4.305 4.527 -0.000 0.000 0.294 57 F C 0.206 176.030 175.800 0.041 0.000 0.723 57 F CA 0.390 58.409 58.000 0.032 0.000 1.294 57 F CB -2.819 36.193 39.000 0.020 0.000 1.551 57 F HN -0.094 nan 8.300 nan 0.000 0.363 58 T N 3.196 117.850 114.554 0.168 0.000 2.851 58 T HA 0.530 4.880 4.350 -0.000 0.000 0.298 58 T C 0.549 175.382 174.700 0.222 0.000 0.977 58 T CA -0.244 61.949 62.100 0.155 0.000 1.126 58 T CB 0.842 69.774 68.868 0.107 0.000 0.916 58 T HN 0.129 nan 8.240 nan 0.000 0.529 59 L N 5.453 126.760 121.223 0.139 0.000 2.282 59 L HA 0.640 4.980 4.340 -0.000 0.000 0.288 59 L C -0.356 176.580 176.870 0.111 0.000 1.033 59 L CA -0.886 53.987 54.840 0.056 0.000 0.807 59 L CB 0.389 42.418 42.059 -0.050 0.000 1.209 59 L HN 0.672 nan 8.230 nan 0.000 0.423 60 F N 1.127 121.065 119.950 -0.020 0.000 2.599 60 F HA 0.879 5.406 4.527 -0.000 0.000 0.311 60 F C 0.071 175.867 175.800 -0.008 0.000 1.076 60 F CA -1.259 56.730 58.000 -0.018 0.000 0.937 60 F CB 1.049 40.040 39.000 -0.015 0.000 1.282 60 F HN 0.448 nan 8.300 nan 0.000 0.460 61 A N 2.074 124.944 122.820 0.084 0.000 2.466 61 A HA 0.428 4.748 4.320 -0.000 0.000 0.238 61 A C 0.199 177.809 177.584 0.044 0.000 1.074 61 A CA -0.224 51.823 52.037 0.016 0.000 0.774 61 A CB 0.233 19.271 19.000 0.063 0.000 1.015 61 A HN 1.030 nan 8.150 nan 0.000 0.498 62 L N 1.033 122.246 121.223 -0.017 0.000 2.781 62 L HA 0.246 4.586 4.340 -0.000 0.000 0.245 62 L C -0.253 176.643 176.870 0.043 0.000 1.118 62 L CA 0.298 55.151 54.840 0.020 0.000 0.918 62 L CB 0.843 42.873 42.059 -0.047 0.000 1.246 62 L HN 0.724 nan 8.230 nan 0.000 0.526 63 V N -4.685 115.248 119.914 0.032 0.000 3.000 63 V HA 0.439 4.559 4.120 -0.000 0.000 0.300 63 V C -1.401 174.711 176.094 0.030 0.000 1.251 63 V CA -1.229 61.089 62.300 0.030 0.000 0.972 63 V CB 1.663 33.497 31.823 0.019 0.000 1.065 63 V HN -0.049 nan 8.190 nan 0.000 0.431 64 D N 2.387 122.805 120.400 0.029 0.000 2.525 64 D HA 0.554 5.194 4.640 -0.000 0.000 0.235 64 D C 0.658 176.973 176.300 0.024 0.000 1.137 64 D CA 2.263 56.279 54.000 0.027 0.000 0.868 64 D CB 1.031 41.845 40.800 0.023 0.000 1.180 64 D HN 1.361 nan 8.370 nan 0.000 0.465 65 G N -0.291 108.525 108.800 0.027 0.000 2.335 65 G HA2 0.375 4.335 3.960 -0.000 0.000 0.291 65 G HA3 0.375 4.335 3.960 -0.000 0.000 0.291 65 G C -1.539 173.382 174.900 0.035 0.000 1.261 65 G CA -0.714 44.401 45.100 0.026 0.000 0.871 65 G HN 0.418 nan 8.290 nan 0.000 0.491 66 V N -0.123 119.814 119.914 0.038 0.000 2.732 66 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 66 V C 0.231 176.371 176.094 0.076 0.000 1.053 66 V CA -0.716 61.617 62.300 0.055 0.000 0.957 66 V CB 1.739 33.593 31.823 0.051 0.000 1.018 66 V HN 0.708 nan 8.190 nan 0.000 0.452 67 V N 3.356 123.338 119.914 0.114 0.000 2.406 67 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 67 V C -0.006 176.233 176.094 0.240 0.000 1.043 67 V CA -0.454 61.948 62.300 0.170 0.000 0.915 67 V CB 0.891 32.848 31.823 0.223 0.000 0.988 67 V HN 1.048 nan 8.190 nan 0.000 0.466 68 E N 4.085 124.431 120.200 0.243 0.000 2.199 68 E HA 0.618 4.968 4.350 -0.000 0.000 0.265 68 E C -1.690 175.161 176.600 0.418 0.000 0.882 68 E CA -0.742 55.836 56.400 0.298 0.000 0.759 68 E CB 1.761 31.547 29.700 0.144 0.000 1.148 68 E HN 0.361 nan 8.360 nan 0.000 0.412 69 F N 1.756 121.831 119.950 0.209 0.000 2.404 69 F HA 0.338 4.865 4.527 -0.000 0.000 0.339 69 F C 0.400 176.326 175.800 0.211 0.000 1.105 69 F CA -0.413 57.726 58.000 0.231 0.000 1.087 69 F CB 2.008 41.135 39.000 0.213 0.000 1.143 69 F HN 0.536 nan 8.300 nan 0.000 0.491 70 Q N 1.831 121.832 119.800 0.336 0.000 2.394 70 Q HA 0.319 4.659 4.340 -0.000 0.000 0.273 70 Q C -1.882 174.230 176.000 0.187 0.000 1.089 70 Q CA -0.828 55.132 55.803 0.261 0.000 0.812 70 Q CB 2.128 31.059 28.738 0.322 0.000 1.353 70 Q HN 0.615 nan 8.270 nan 0.000 0.438 71 D N 2.250 122.730 120.400 0.133 0.000 2.458 71 D HA 0.175 4.815 4.640 -0.000 0.000 0.258 71 D C -0.291 176.051 176.300 0.069 0.000 1.134 71 D CA -0.385 53.663 54.000 0.081 0.000 0.915 71 D CB 0.581 41.411 40.800 0.049 0.000 1.028 71 D HN 0.350 nan 8.370 nan 0.000 0.508 72 R N 2.761 123.323 120.500 0.104 0.000 3.457 72 R HA 0.217 4.557 4.340 -0.000 0.000 0.218 72 R C 1.374 177.702 176.300 0.045 0.000 1.833 72 R CA 0.550 56.688 56.100 0.062 0.000 1.554 72 R CB -1.189 29.155 30.300 0.073 0.000 1.143 72 R HN 0.710 nan 8.270 nan 0.000 0.557 73 G N 1.914 110.731 108.800 0.027 0.000 2.652 73 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.318 73 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.318 73 G C 0.272 175.175 174.900 0.006 0.000 1.295 73 G CA 0.022 45.128 45.100 0.010 0.000 0.999 73 G HN 0.417 nan 8.290 nan 0.000 0.548 74 R N 0.855 121.357 120.500 0.002 0.000 4.980 74 R HA 0.304 4.644 4.340 -0.000 0.000 0.190 74 R C 1.173 177.477 176.300 0.008 0.000 2.095 74 R CA 0.521 56.620 56.100 -0.002 0.000 1.717 74 R CB -0.946 29.352 30.300 -0.004 0.000 1.337 74 R HN 0.502 nan 8.270 nan 0.000 0.820 75 L N -2.421 118.817 121.223 0.025 0.000 2.885 75 L HA 0.294 4.634 4.340 -0.000 0.000 0.263 75 L C 0.521 177.438 176.870 0.078 0.000 1.033 75 L CA 0.420 55.296 54.840 0.061 0.000 1.051 75 L CB 0.862 42.974 42.059 0.089 0.000 1.860 75 L HN 0.497 nan 8.230 nan 0.000 0.544 76 G N 0.472 109.309 108.800 0.062 0.000 2.352 76 G HA2 0.164 4.124 3.960 -0.000 0.000 0.302 76 G HA3 0.164 4.124 3.960 -0.000 0.000 0.302 76 G C -1.566 173.297 174.900 -0.062 0.000 1.370 76 G CA -0.963 44.092 45.100 -0.075 0.000 0.918 76 G HN -0.010 nan 8.290 nan 0.000 0.610 77 R N 0.557 120.876 120.500 -0.302 0.000 2.312 77 R HA 0.434 4.774 4.340 -0.000 0.000 0.310 77 R C -1.059 175.061 176.300 -0.301 0.000 1.064 77 R CA -0.516 55.418 56.100 -0.276 0.000 0.983 77 R CB 0.901 30.830 30.300 -0.618 0.000 1.139 77 R HN 0.449 nan 8.270 nan 0.000 0.536 78 Y N 0.821 120.999 120.300 -0.203 0.000 2.301 78 Y HA 0.308 4.858 4.550 0.000 0.000 0.328 78 Y C 0.692 176.375 175.900 -0.362 0.000 1.242 78 Y CA -0.666 57.250 58.100 -0.307 0.000 1.323 78 Y CB 1.113 39.295 38.460 -0.464 0.000 1.266 78 Y HN 0.115 nan 8.280 nan 0.000 0.527 79 V N 3.457 123.176 119.914 -0.324 0.000 2.525 79 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 79 V C -0.612 175.327 176.094 -0.259 0.000 1.034 79 V CA -0.810 61.233 62.300 -0.428 0.000 0.863 79 V CB 1.115 32.544 31.823 -0.657 0.000 0.999 79 V HN 0.949 nan 8.190 nan 0.000 0.423 80 H N 2.290 121.301 119.070 -0.098 0.000 2.985 80 H HA 0.824 5.380 4.556 -0.000 0.000 0.360 80 H C -1.581 173.733 175.328 -0.024 0.000 1.221 80 H CA -1.224 54.795 56.048 -0.048 0.000 1.121 80 H CB 2.339 32.095 29.762 -0.010 0.000 1.854 80 H HN 0.324 nan 8.280 nan 0.000 0.551 81 V N 1.922 121.902 119.914 0.110 0.000 2.398 81 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 81 V C 0.067 176.169 176.094 0.014 0.000 1.026 81 V CA -0.880 61.451 62.300 0.051 0.000 0.868 81 V CB 1.151 32.993 31.823 0.032 0.000 0.982 81 V HN 0.758 nan 8.190 nan 0.000 0.443 82 R N 5.999 126.502 120.500 0.004 0.000 2.239 82 R HA 0.533 4.873 4.340 -0.000 0.000 0.332 82 R C -2.662 173.638 176.300 0.000 0.000 0.988 82 R CA -1.597 54.493 56.100 -0.017 0.000 0.859 82 R CB 1.011 31.293 30.300 -0.031 0.000 1.148 82 R HN 0.419 nan 8.270 nan 0.000 0.482 83 P HA -0.085 nan 4.420 nan 0.000 0.272 83 P C -0.664 176.639 177.300 0.005 0.000 1.243 83 P CA -0.350 62.754 63.100 0.006 0.000 0.803 83 P CB 0.639 32.341 31.700 0.004 0.000 0.974 84 L N -0.064 121.163 121.223 0.008 0.000 2.315 84 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 84 L C 0.775 177.648 176.870 0.004 0.000 1.088 84 L CA 0.133 54.977 54.840 0.007 0.000 0.899 84 L CB -0.313 41.752 42.059 0.010 0.000 1.277 84 L HN 0.413 nan 8.230 nan 0.000 0.431 85 A N 0.000 122.821 122.820 0.001 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.037 52.037 0.000 0.000 0.836 85 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486