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 3f1f_1_0 DATA FIRST_RESID 10 DATA SEQUENCE TKNGRDSQAK 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 K N 2.887 123.288 120.400 0.002 0.000 2.466 11 K HA 0.496 4.816 4.320 0.000 0.000 0.278 11 K C 0.626 177.227 176.600 0.002 0.000 1.048 11 K CA 0.271 56.559 56.287 0.002 0.000 1.088 11 K CB -0.029 32.472 32.500 0.002 0.000 0.884 11 K HN 0.487 nan 8.250 nan 0.000 0.478 12 N N 1.087 119.788 118.700 0.002 0.000 2.291 12 N HA -0.016 4.724 4.740 0.000 0.000 0.326 12 N C 0.941 176.452 175.510 0.003 0.000 1.121 12 N CA 0.685 53.737 53.050 0.003 0.000 1.320 12 N CB -0.419 38.069 38.487 0.003 0.000 2.071 12 N HN 0.627 nan 8.380 nan 0.000 0.954 13 G N 0.771 109.573 108.800 0.003 0.000 2.843 13 G HA2 -0.090 3.870 3.960 0.000 0.000 0.205 13 G HA3 -0.090 3.870 3.960 0.000 0.000 0.205 13 G C 0.709 175.611 174.900 0.003 0.000 1.160 13 G CA 0.303 45.404 45.100 0.003 0.000 0.819 13 G HN 0.102 nan 8.290 nan 0.000 0.516 14 R N -0.554 119.948 120.500 0.003 0.000 2.577 14 R HA 0.564 4.904 4.340 0.000 0.000 0.269 14 R C -0.716 175.587 176.300 0.004 0.000 1.084 14 R CA -0.250 55.852 56.100 0.003 0.000 1.163 14 R CB 0.746 31.048 30.300 0.003 0.000 1.100 14 R HN 0.159 nan 8.270 nan 0.000 0.547 15 D N -1.271 119.132 120.400 0.004 0.000 2.807 15 D HA 0.091 4.731 4.640 0.000 0.000 0.279 15 D C -1.426 174.877 176.300 0.005 0.000 1.247 15 D CA -0.257 53.746 54.000 0.005 0.000 0.749 15 D CB 1.037 41.840 40.800 0.006 0.000 1.264 15 D HN 0.445 nan 8.370 nan 0.000 0.421 16 S N -0.183 115.520 115.700 0.006 0.000 2.722 16 S HA 0.638 5.108 4.470 0.000 0.000 0.292 16 S C -0.125 174.478 174.600 0.006 0.000 1.135 16 S CA -0.719 57.484 58.200 0.006 0.000 1.003 16 S CB 1.499 64.703 63.200 0.007 0.000 1.067 16 S HN 0.543 nan 8.310 nan 0.000 0.546 17 Q N 0.847 120.650 119.800 0.005 0.000 2.299 17 Q HA 0.625 4.965 4.340 0.000 0.000 0.246 17 Q C -0.096 175.909 176.000 0.007 0.000 0.935 17 Q CA -0.847 54.959 55.803 0.005 0.000 0.887 17 Q CB 0.808 29.547 28.738 0.003 0.000 1.223 17 Q HN 0.933 nan 8.270 nan 0.000 0.439 18 A N 2.940 125.765 122.820 0.008 0.000 2.498 18 A HA 0.076 4.396 4.320 0.000 0.000 0.239 18 A C 0.270 177.860 177.584 0.010 0.000 1.068 18 A CA -0.250 51.794 52.037 0.011 0.000 0.766 18 A CB 0.252 19.259 19.000 0.011 0.000 1.003 18 A HN 0.841 nan 8.150 nan 0.000 0.497 19 K N 1.080 121.488 120.400 0.014 0.000 2.367 19 K HA 0.058 4.378 4.320 0.000 0.000 0.194 19 K C -0.213 176.396 176.600 0.015 0.000 1.027 19 K CA 0.046 56.342 56.287 0.014 0.000 1.075 19 K CB 0.153 32.664 32.500 0.018 0.000 0.845 19 K HN 0.787 nan 8.250 nan 0.000 0.529 20 R N 1.236 121.746 120.500 0.017 0.000 2.709 20 R HA -0.190 4.150 4.340 0.000 0.000 0.275 20 R C -0.773 175.539 176.300 0.020 0.000 0.947 20 R CA 0.222 56.332 56.100 0.017 0.000 0.784 20 R CB -1.885 28.420 30.300 0.009 0.000 2.000 20 R HN 0.037 nan 8.270 nan 0.000 0.517 21 L N -0.860 120.381 121.223 0.031 0.000 2.327 21 L HA 1.032 5.372 4.340 0.000 0.000 0.258 21 L C 0.789 177.689 176.870 0.051 0.000 1.024 21 L CA -0.428 54.435 54.840 0.039 0.000 0.825 21 L CB 1.963 44.052 42.059 0.050 0.000 1.386 21 L HN 0.436 nan 8.230 nan 0.000 0.417 22 G N -1.129 107.703 108.800 0.053 0.000 2.362 22 G HA2 0.330 4.290 3.960 0.000 0.000 0.288 22 G HA3 0.330 4.290 3.960 0.000 0.000 0.288 22 G C -1.596 173.327 174.900 0.038 0.000 1.305 22 G CA -0.437 44.705 45.100 0.070 0.000 0.910 22 G HN 0.602 nan 8.290 nan 0.000 0.518 23 V N 1.693 121.650 119.914 0.072 0.000 2.585 23 V HA 0.257 4.377 4.120 0.000 0.000 0.296 23 V C 1.055 177.126 176.094 -0.039 0.000 1.035 23 V CA 0.290 62.625 62.300 0.058 0.000 1.084 23 V CB 1.403 33.399 31.823 0.288 0.000 0.953 23 V HN 0.722 nan 8.190 nan 0.000 0.483 24 K N 3.237 123.572 120.400 -0.107 0.000 2.313 24 K HA 0.249 4.569 4.320 0.000 0.000 0.197 24 K C 0.630 177.049 176.600 -0.301 0.000 1.061 24 K CA 0.289 56.466 56.287 -0.184 0.000 0.980 24 K CB 0.282 32.725 32.500 -0.095 0.000 0.888 24 K HN 0.395 nan 8.250 nan 0.000 0.502 25 R N -0.030 120.346 120.500 -0.206 0.000 2.561 25 R HA 0.372 4.712 4.340 0.000 0.000 0.297 25 R C -0.864 175.457 176.300 0.036 0.000 0.969 25 R CA -0.424 55.577 56.100 -0.164 0.000 0.879 25 R CB 0.957 31.229 30.300 -0.047 0.000 1.178 25 R HN -0.014 nan 8.270 nan 0.000 0.445 26 Y N 0.227 120.598 120.300 0.118 0.000 2.408 26 Y HA 0.258 4.808 4.550 0.000 0.000 0.324 26 Y C 0.819 176.867 175.900 0.246 0.000 1.302 26 Y CA -0.964 57.224 58.100 0.145 0.000 1.384 26 Y CB 0.919 39.386 38.460 0.012 0.000 1.367 26 Y HN 0.422 nan 8.280 nan 0.000 0.525 27 E N 0.535 120.997 120.200 0.437 0.000 2.366 27 E HA 0.225 4.575 4.350 0.000 0.000 0.266 27 E C 0.104 176.834 176.600 0.217 0.000 1.015 27 E CA 0.636 57.272 56.400 0.393 0.000 0.906 27 E CB 0.177 30.069 29.700 0.320 0.000 0.979 27 E HN 0.842 nan 8.360 nan 0.000 0.443 28 G N 3.946 112.855 108.800 0.182 0.000 2.370 28 G HA2 -0.281 3.679 3.960 0.000 0.000 0.268 28 G HA3 -0.281 3.679 3.960 0.000 0.000 0.268 28 G C -0.318 174.644 174.900 0.104 0.000 1.122 28 G CA 0.319 45.490 45.100 0.119 0.000 0.963 28 G HN 0.536 nan 8.290 nan 0.000 0.500 29 Q N -0.433 119.428 119.800 0.101 0.000 2.263 29 Q HA 0.540 4.880 4.340 0.000 0.000 0.266 29 Q C 0.324 176.355 176.000 0.052 0.000 1.002 29 Q CA -0.846 55.001 55.803 0.075 0.000 0.790 29 Q CB 2.381 31.169 28.738 0.083 0.000 1.272 29 Q HN 0.351 nan 8.270 nan 0.000 0.435 30 V N 2.992 122.928 119.914 0.037 0.000 2.872 30 V HA 0.212 4.332 4.120 0.000 0.000 0.307 30 V C 0.177 176.284 176.094 0.021 0.000 1.072 30 V CA 0.042 62.358 62.300 0.027 0.000 1.148 30 V CB 0.795 32.631 31.823 0.021 0.000 0.954 30 V HN 0.578 nan 8.190 nan 0.000 0.490 31 V N 2.025 121.950 119.914 0.018 0.000 2.808 31 V HA 0.675 4.795 4.120 0.000 0.000 0.308 31 V C -0.281 175.822 176.094 0.015 0.000 1.099 31 V CA -1.196 61.112 62.300 0.014 0.000 0.920 31 V CB 1.906 33.736 31.823 0.012 0.000 1.014 31 V HN 0.727 nan 8.190 nan 0.000 0.425 32 R N 2.199 122.708 120.500 0.015 0.000 2.652 32 R HA 0.656 4.996 4.340 0.000 0.000 0.272 32 R C 0.654 176.969 176.300 0.025 0.000 1.162 32 R CA 0.142 56.252 56.100 0.017 0.000 1.199 32 R CB 1.211 31.520 30.300 0.015 0.000 1.166 32 R HN 1.194 nan 8.270 nan 0.000 0.597 33 A N 0.493 123.329 122.820 0.027 0.000 2.500 33 A HA 0.322 4.642 4.320 0.000 0.000 0.285 33 A C 1.008 178.628 177.584 0.059 0.000 1.183 33 A CA 0.926 52.985 52.037 0.037 0.000 0.851 33 A CB -1.122 17.896 19.000 0.031 0.000 1.091 33 A HN 0.847 nan 8.150 nan 0.000 0.521 34 G N 2.456 111.308 108.800 0.087 0.000 2.136 34 G HA2 -0.262 3.698 3.960 0.000 0.000 0.242 34 G HA3 -0.262 3.698 3.960 0.000 0.000 0.242 34 G C -0.069 174.924 174.900 0.156 0.000 0.989 34 G CA 0.147 45.349 45.100 0.170 0.000 0.682 34 G HN 1.312 nan 8.290 nan 0.000 0.522 35 N N 0.422 119.178 118.700 0.093 0.000 2.525 35 N HA 0.478 5.218 4.740 0.000 0.000 0.271 35 N C 0.671 176.235 175.510 0.090 0.000 1.194 35 N CA -0.750 52.339 53.050 0.065 0.000 0.964 35 N CB 0.910 39.413 38.487 0.027 0.000 1.126 35 N HN 0.330 nan 8.380 nan 0.000 0.452 36 I N 0.634 121.244 120.570 0.066 0.000 2.892 36 I HA -0.113 4.057 4.170 0.000 0.000 0.287 36 I C 1.024 177.161 176.117 0.033 0.000 1.205 36 I CA 0.076 61.422 61.300 0.078 0.000 1.409 36 I CB 0.378 38.395 38.000 0.030 0.000 1.367 36 I HN 0.514 nan 8.210 nan 0.000 0.597 37 L N 4.950 126.188 121.223 0.024 0.000 2.806 37 L HA 0.315 4.655 4.340 0.000 0.000 0.242 37 L C -0.382 176.454 176.870 -0.057 0.000 1.068 37 L CA 0.233 55.054 54.840 -0.031 0.000 0.923 37 L CB 0.741 42.761 42.059 -0.065 0.000 1.364 37 L HN 0.309 nan 8.230 nan 0.000 0.511 38 V N 0.647 120.531 119.914 -0.050 0.000 2.789 38 V HA 0.345 4.465 4.120 0.000 0.000 0.300 38 V C -1.072 175.015 176.094 -0.012 0.000 1.184 38 V CA -0.550 61.701 62.300 -0.081 0.000 0.930 38 V CB 2.630 34.312 31.823 -0.234 0.000 1.041 38 V HN 0.123 nan 8.190 nan 0.000 0.430 39 R N 4.159 124.664 120.500 0.008 0.000 2.295 39 R HA 0.668 5.008 4.340 0.000 0.000 0.324 39 R C -0.617 175.730 176.300 0.079 0.000 0.968 39 R CA -0.519 55.610 56.100 0.048 0.000 0.837 39 R CB 1.835 32.155 30.300 0.034 0.000 1.133 39 R HN 0.840 nan 8.270 nan 0.000 0.450 40 Q N 2.030 121.907 119.800 0.127 0.000 2.421 40 Q HA 0.383 4.723 4.340 0.000 0.000 0.280 40 Q C -0.101 176.015 176.000 0.192 0.000 1.085 40 Q CA -1.057 54.845 55.803 0.164 0.000 0.807 40 Q CB 2.156 31.018 28.738 0.207 0.000 1.405 40 Q HN 0.374 nan 8.270 nan 0.000 0.419 41 R N 1.040 121.637 120.500 0.161 0.000 2.073 41 R HA -0.031 4.309 4.340 0.000 0.000 0.234 41 R C 1.153 177.606 176.300 0.254 0.000 1.134 41 R CA 2.031 58.230 56.100 0.165 0.000 0.952 41 R CB -0.204 30.160 30.300 0.107 0.000 0.850 41 R HN 0.796 nan 8.270 nan 0.000 0.433 42 G N -1.340 107.533 108.800 0.122 0.000 2.581 42 G HA2 0.062 4.022 3.960 0.000 0.000 0.194 42 G HA3 0.062 4.022 3.960 0.000 0.000 0.194 42 G C -0.179 174.367 174.900 -0.589 0.000 1.814 42 G CA -0.099 44.916 45.100 -0.143 0.000 0.745 42 G HN 0.160 nan 8.290 nan 0.000 0.802 43 T N 1.400 115.701 114.554 -0.421 0.000 3.624 43 T HA 0.288 4.638 4.350 0.000 0.000 0.244 43 T C 1.237 175.830 174.700 -0.178 0.000 1.063 43 T CA -0.488 61.409 62.100 -0.339 0.000 1.252 43 T CB 0.781 69.412 68.868 -0.394 0.000 1.021 43 T HN 0.249 nan 8.240 nan 0.000 0.590 44 R N 0.543 121.002 120.500 -0.069 0.000 2.200 44 R HA 0.064 4.404 4.340 0.000 0.000 0.234 44 R C -0.297 175.771 176.300 -0.386 0.000 1.127 44 R CA 1.027 57.045 56.100 -0.136 0.000 0.989 44 R CB -0.097 30.238 30.300 0.060 0.000 0.869 44 R HN 0.333 nan 8.270 nan 0.000 0.459 45 F N -0.261 119.628 119.950 -0.102 0.000 2.588 45 F HA 0.413 4.940 4.527 0.000 0.000 0.310 45 F C -0.051 175.600 175.800 -0.247 0.000 1.082 45 F CA -1.084 56.835 58.000 -0.135 0.000 0.929 45 F CB 1.832 40.795 39.000 -0.061 0.000 1.254 45 F HN -0.401 nan 8.300 nan 0.000 0.455 46 K N 2.795 123.037 120.400 -0.262 0.000 2.238 46 K HA 0.524 4.844 4.320 0.000 0.000 0.239 46 K C -2.328 174.077 176.600 -0.325 0.000 0.987 46 K CA -1.821 54.201 56.287 -0.441 0.000 0.857 46 K CB 1.468 33.394 32.500 -0.958 0.000 1.154 46 K HN 0.200 nan 8.250 nan 0.000 0.439 47 P HA -0.036 nan 4.420 nan 0.000 0.304 47 P C 0.057 177.365 177.300 0.012 0.000 1.332 47 P CA 0.097 63.143 63.100 -0.091 0.000 0.807 47 P CB 0.218 31.890 31.700 -0.045 0.000 1.545 48 G N -2.485 106.380 108.800 0.109 0.000 2.333 48 G HA2 0.130 4.090 3.960 0.000 0.000 0.288 48 G HA3 0.130 4.090 3.960 0.000 0.000 0.288 48 G C -1.553 173.468 174.900 0.202 0.000 1.286 48 G CA -0.838 44.471 45.100 0.349 0.000 0.865 48 G HN 0.330 nan 8.290 nan 0.000 0.506 49 K N 1.948 122.457 120.400 0.182 0.000 2.402 49 K HA 0.127 4.447 4.320 0.000 0.000 0.279 49 K C -0.052 176.557 176.600 0.015 0.000 1.082 49 K CA 0.525 56.814 56.287 0.004 0.000 1.080 49 K CB -0.147 32.271 32.500 -0.137 0.000 0.899 49 K HN 0.554 nan 8.250 nan 0.000 0.469 50 N N 0.205 118.891 118.700 -0.023 0.000 2.758 50 N HA -0.161 4.579 4.740 0.000 0.000 0.248 50 N C -1.243 174.201 175.510 -0.110 0.000 1.076 50 N CA 0.686 53.702 53.050 -0.056 0.000 0.696 50 N CB -1.347 37.116 38.487 -0.039 0.000 0.979 50 N HN 0.257 nan 8.380 nan 0.000 0.550 51 V N -0.388 119.443 119.914 -0.139 0.000 2.555 51 V HA 0.642 4.762 4.120 0.000 0.000 0.283 51 V C 0.888 176.794 176.094 -0.314 0.000 1.020 51 V CA -0.423 61.727 62.300 -0.251 0.000 0.883 51 V CB 1.672 33.403 31.823 -0.152 0.000 1.030 51 V HN 0.411 nan 8.190 nan 0.000 0.448 52 G N 4.155 112.592 108.800 -0.605 0.000 2.531 52 G HA2 0.865 4.825 3.960 0.000 0.000 0.313 52 G HA3 0.865 4.825 3.960 0.000 0.000 0.313 52 G C -0.617 174.055 174.900 -0.380 0.000 1.238 52 G CA -0.737 44.084 45.100 -0.465 0.000 0.994 52 G HN 0.802 nan 8.290 nan 0.000 0.493 53 M N -0.730 118.930 119.600 0.101 0.000 2.433 53 M HA 0.690 5.170 4.480 0.000 0.000 0.290 53 M C -0.105 176.424 176.300 0.382 0.000 1.173 53 M CA -0.816 54.690 55.300 0.345 0.000 0.905 53 M CB 1.984 34.705 32.600 0.201 0.000 1.692 53 M HN 0.717 nan 8.290 nan 0.000 0.462 54 G N 1.540 110.528 108.800 0.313 0.000 2.532 54 G HA2 0.470 4.430 3.960 0.000 0.000 0.291 54 G HA3 0.470 4.430 3.960 0.000 0.000 0.291 54 G C 0.234 175.136 174.900 0.005 0.000 1.349 54 G CA -1.020 44.138 45.100 0.097 0.000 1.038 54 G HN 0.918 nan 8.290 nan 0.000 0.518 55 R N -0.066 120.386 120.500 -0.081 0.000 2.113 55 R HA -0.136 4.204 4.340 0.000 0.000 0.244 55 R C 1.454 177.534 176.300 -0.367 0.000 1.142 55 R CA 1.771 57.763 56.100 -0.181 0.000 0.953 55 R CB -0.337 29.875 30.300 -0.146 0.000 0.860 55 R HN 0.642 nan 8.270 nan 0.000 0.438 56 D N -0.330 119.919 120.400 -0.251 0.000 2.324 56 D HA -0.075 4.565 4.640 0.000 0.000 0.235 56 D C -0.111 176.105 176.300 -0.140 0.000 1.095 56 D CA -0.163 53.677 54.000 -0.267 0.000 0.871 56 D CB -0.244 40.493 40.800 -0.106 0.000 0.906 56 D HN 0.193 nan 8.370 nan 0.000 0.522 57 F N -0.966 119.007 119.950 0.038 0.000 2.884 57 F HA -0.241 4.286 4.527 0.000 0.000 0.294 57 F C 0.519 176.357 175.800 0.064 0.000 0.723 57 F CA 0.270 58.300 58.000 0.050 0.000 1.294 57 F CB -2.862 36.164 39.000 0.043 0.000 1.551 57 F HN -0.092 nan 8.300 nan 0.000 0.363 58 T N 2.434 117.106 114.554 0.196 0.000 2.900 58 T HA 0.513 4.863 4.350 0.000 0.000 0.307 58 T C 0.517 175.363 174.700 0.243 0.000 1.065 58 T CA 0.014 62.212 62.100 0.163 0.000 1.105 58 T CB 0.908 69.826 68.868 0.082 0.000 0.979 58 T HN 0.153 nan 8.240 nan 0.000 0.544 59 L N 4.028 125.367 121.223 0.194 0.000 2.349 59 L HA 0.637 4.977 4.340 0.000 0.000 0.278 59 L C -0.634 176.352 176.870 0.194 0.000 0.996 59 L CA -0.909 54.024 54.840 0.155 0.000 0.825 59 L CB 0.814 42.868 42.059 -0.008 0.000 1.243 59 L HN 0.682 nan 8.230 nan 0.000 0.412 60 F N 1.095 121.027 119.950 -0.031 0.000 2.603 60 F HA 0.929 5.456 4.527 0.000 0.000 0.317 60 F C 0.011 175.797 175.800 -0.025 0.000 1.066 60 F CA -1.241 56.741 58.000 -0.030 0.000 0.941 60 F CB 1.286 40.274 39.000 -0.020 0.000 1.291 60 F HN 0.409 nan 8.300 nan 0.000 0.472 61 A N 2.131 124.965 122.820 0.024 0.000 2.407 61 A HA 0.526 4.846 4.320 0.000 0.000 0.248 61 A C 0.295 177.853 177.584 -0.044 0.000 1.082 61 A CA -0.598 51.405 52.037 -0.058 0.000 0.785 61 A CB 0.313 19.314 19.000 0.002 0.000 1.020 61 A HN 0.976 nan 8.150 nan 0.000 0.489 62 L N 1.681 122.849 121.223 -0.092 0.000 2.638 62 L HA 0.220 4.560 4.340 0.000 0.000 0.232 62 L C 0.280 177.149 176.870 -0.001 0.000 1.099 62 L CA 0.263 55.079 54.840 -0.040 0.000 0.883 62 L CB -0.319 41.685 42.059 -0.091 0.000 1.136 62 L HN 0.683 nan 8.230 nan 0.000 0.492 63 V N -4.905 115.004 119.914 -0.008 0.000 3.165 63 V HA 0.572 4.692 4.120 0.000 0.000 0.309 63 V C -1.096 175.001 176.094 0.006 0.000 1.267 63 V CA -0.977 61.324 62.300 0.002 0.000 1.067 63 V CB 2.080 33.900 31.823 -0.005 0.000 1.082 63 V HN -0.140 nan 8.190 nan 0.000 0.451 64 D N -0.128 120.277 120.400 0.008 0.000 2.425 64 D HA 0.749 5.389 4.640 0.000 0.000 0.274 64 D C 0.596 176.901 176.300 0.008 0.000 1.242 64 D CA 1.411 55.417 54.000 0.010 0.000 1.060 64 D CB 0.493 41.299 40.800 0.011 0.000 1.112 64 D HN 1.604 nan 8.370 nan 0.000 0.561 65 G N -2.115 106.691 108.800 0.011 0.000 2.500 65 G HA2 -0.012 3.948 3.960 0.000 0.000 0.209 65 G HA3 -0.012 3.948 3.960 0.000 0.000 0.209 65 G C -1.113 173.799 174.900 0.020 0.000 1.283 65 G CA -0.420 44.688 45.100 0.014 0.000 0.960 65 G HN 0.503 nan 8.290 nan 0.000 0.528 66 V N -0.328 119.602 119.914 0.027 0.000 2.732 66 V HA 0.676 4.796 4.120 0.000 0.000 0.310 66 V C 0.693 176.815 176.094 0.047 0.000 1.053 66 V CA -0.764 61.561 62.300 0.041 0.000 0.957 66 V CB 1.744 33.597 31.823 0.050 0.000 1.018 66 V HN 0.918 nan 8.190 nan 0.000 0.452 67 V N 3.503 123.453 119.914 0.061 0.000 2.465 67 V HA 0.436 4.556 4.120 0.000 0.000 0.279 67 V C -0.018 176.141 176.094 0.109 0.000 1.045 67 V CA -0.281 62.046 62.300 0.044 0.000 0.938 67 V CB 1.319 33.168 31.823 0.042 0.000 0.986 67 V HN 1.066 nan 8.190 nan 0.000 0.467 68 E N 4.219 124.465 120.200 0.076 0.000 2.292 68 E HA 0.606 4.956 4.350 0.000 0.000 0.272 68 E C -1.703 174.938 176.600 0.068 0.000 0.881 68 E CA -0.743 55.766 56.400 0.182 0.000 0.754 68 E CB 1.874 31.692 29.700 0.197 0.000 1.201 68 E HN 0.312 nan 8.360 nan 0.000 0.425 69 F N 1.072 121.066 119.950 0.074 0.000 2.403 69 F HA 0.427 4.954 4.527 0.000 0.000 0.326 69 F C 0.286 176.136 175.800 0.082 0.000 1.081 69 F CA -0.456 57.581 58.000 0.062 0.000 1.041 69 F CB 1.843 40.906 39.000 0.105 0.000 1.234 69 F HN 0.544 nan 8.300 nan 0.000 0.503 70 Q N 1.870 121.823 119.800 0.256 0.000 2.313 70 Q HA 0.212 4.552 4.340 0.000 0.000 0.255 70 Q C -2.262 173.838 176.000 0.166 0.000 0.944 70 Q CA -0.756 55.160 55.803 0.188 0.000 0.881 70 Q CB 1.986 30.835 28.738 0.184 0.000 1.375 70 Q HN 0.657 nan 8.270 nan 0.000 0.422 71 D N 2.758 123.228 120.400 0.118 0.000 2.280 71 D HA 0.211 4.851 4.640 0.000 0.000 0.243 71 D C -0.272 176.052 176.300 0.041 0.000 1.129 71 D CA -0.141 53.910 54.000 0.084 0.000 0.848 71 D CB 0.810 41.640 40.800 0.050 0.000 1.107 71 D HN 0.474 nan 8.370 nan 0.000 0.471 72 R N 3.364 123.887 120.500 0.038 0.000 2.791 72 R HA 0.333 4.673 4.340 0.000 0.000 0.357 72 R C 1.246 177.550 176.300 0.006 0.000 1.173 72 R CA -0.105 55.981 56.100 -0.023 0.000 1.060 72 R CB 0.352 30.557 30.300 -0.159 0.000 1.406 72 R HN 0.719 nan 8.270 nan 0.000 0.580 73 G N 2.480 111.288 108.800 0.013 0.000 2.672 73 G HA2 -0.444 3.516 3.960 0.000 0.000 0.324 73 G HA3 -0.444 3.516 3.960 0.000 0.000 0.324 73 G C 1.054 175.962 174.900 0.012 0.000 1.286 73 G CA 0.478 45.582 45.100 0.006 0.000 1.004 73 G HN 0.396 nan 8.290 nan 0.000 0.548 74 R N 0.159 120.663 120.500 0.007 0.000 2.185 74 R HA -0.087 4.253 4.340 0.000 0.000 0.247 74 R C 2.749 179.065 176.300 0.028 0.000 1.159 74 R CA 1.684 57.789 56.100 0.009 0.000 0.988 74 R CB -0.698 29.604 30.300 0.005 0.000 0.871 74 R HN 0.561 nan 8.270 nan 0.000 0.458 75 L N -0.407 120.844 121.223 0.047 0.000 1.988 75 L HA -0.045 4.295 4.340 0.000 0.000 0.207 75 L C 1.415 178.405 176.870 0.200 0.000 1.071 75 L CA 1.422 56.326 54.840 0.107 0.000 0.744 75 L CB -0.377 41.720 42.059 0.064 0.000 0.893 75 L HN 0.445 nan 8.230 nan 0.000 0.433 76 G N -1.140 107.799 108.800 0.232 0.000 2.359 76 G HA2 0.133 4.093 3.960 0.000 0.000 0.293 76 G HA3 0.133 4.093 3.960 0.000 0.000 0.293 76 G C -1.461 173.586 174.900 0.245 0.000 1.300 76 G CA -0.958 44.248 45.100 0.177 0.000 0.888 76 G HN -0.011 nan 8.290 nan 0.000 0.541 77 R N -0.169 120.356 120.500 0.042 0.000 2.295 77 R HA 0.601 4.941 4.340 0.000 0.000 0.324 77 R C -1.233 175.155 176.300 0.146 0.000 0.968 77 R CA -0.500 55.657 56.100 0.094 0.000 0.837 77 R CB 1.300 31.483 30.300 -0.195 0.000 1.133 77 R HN 0.456 nan 8.270 nan 0.000 0.450 78 Y N 0.816 121.117 120.300 0.002 0.000 2.528 78 Y HA 0.561 5.111 4.550 0.000 0.000 0.335 78 Y C 0.057 175.776 175.900 -0.301 0.000 1.093 78 Y CA -1.050 56.987 58.100 -0.105 0.000 1.134 78 Y CB 1.874 40.263 38.460 -0.119 0.000 1.253 78 Y HN 0.140 nan 8.280 nan 0.000 0.478 79 V N 2.894 122.579 119.914 -0.381 0.000 2.668 79 V HA 0.437 4.557 4.120 0.000 0.000 0.304 79 V C -0.780 174.970 176.094 -0.573 0.000 1.071 79 V CA -0.873 61.026 62.300 -0.667 0.000 0.894 79 V CB 1.579 32.979 31.823 -0.706 0.000 1.008 79 V HN 0.954 nan 8.190 nan 0.000 0.425 80 H N 2.113 121.084 119.070 -0.166 0.000 2.977 80 H HA 0.784 5.340 4.556 0.000 0.000 0.350 80 H C -1.540 173.730 175.328 -0.096 0.000 1.238 80 H CA -1.052 54.932 56.048 -0.106 0.000 1.124 80 H CB 2.259 31.995 29.762 -0.043 0.000 1.866 80 H HN 0.338 nan 8.280 nan 0.000 0.550 81 V N 1.953 121.917 119.914 0.083 0.000 2.370 81 V HA 0.228 4.348 4.120 0.000 0.000 0.279 81 V C 0.476 176.586 176.094 0.026 0.000 1.029 81 V CA -0.909 61.410 62.300 0.032 0.000 0.870 81 V CB 0.770 32.592 31.823 -0.002 0.000 0.984 81 V HN 0.710 nan 8.190 nan 0.000 0.451 82 R N 5.637 126.154 120.500 0.028 0.000 2.408 82 R HA 0.422 4.762 4.340 0.000 0.000 0.308 82 R C -2.524 173.780 176.300 0.006 0.000 1.210 82 R CA -1.352 54.752 56.100 0.007 0.000 1.115 82 R CB 0.212 30.520 30.300 0.014 0.000 1.127 82 R HN 0.432 nan 8.270 nan 0.000 0.523 83 P HA 0.069 nan 4.420 nan 0.000 0.272 83 P C -0.898 176.404 177.300 0.002 0.000 1.254 83 P CA -0.289 62.811 63.100 0.000 0.000 0.795 83 P CB 0.587 32.284 31.700 -0.005 0.000 1.022 84 L N -3.596 117.629 121.223 0.004 0.000 2.700 84 L HA 0.868 5.208 4.340 0.000 0.000 0.255 84 L C -1.064 175.808 176.870 0.004 0.000 0.933 84 L CA -1.182 53.660 54.840 0.004 0.000 0.920 84 L CB 0.581 42.644 42.059 0.006 0.000 1.472 84 L HN 0.734 nan 8.230 nan 0.000 0.426 85 A N 0.000 122.822 122.820 0.003 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.039 52.037 0.004 0.000 0.836 85 A CB 0.000 19.002 19.000 0.004 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486