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 1y2i_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFSTTPTLEG LTIVEYCGVV TGEAILGANI FRDFFAGIRD IVGGRSGAYE DATA SEQUENCE KELRKAREIA FEELGSQARA LGADAVVGID IDYETVGQNG SXLXVSVSGT DATA SEQUENCE AVKTRRNI 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.736 176.000 -0.440 0.000 1.003 2 Q CA 0.000 55.611 55.803 -0.319 0.000 1.022 2 Q CB 0.000 28.645 28.738 -0.155 0.000 1.108 3 F N 0.804 120.750 119.950 -0.005 0.000 2.529 3 F HA 0.766 5.293 4.527 -0.000 0.000 0.320 3 F C 0.032 175.843 175.800 0.018 0.000 1.118 3 F CA -0.733 57.283 58.000 0.027 0.000 0.915 3 F CB 2.495 41.506 39.000 0.018 0.000 1.161 3 F HN 0.305 nan 8.300 nan 0.000 0.445 4 S N 0.243 116.077 115.700 0.225 0.000 2.540 4 S HA 0.296 4.766 4.470 -0.000 0.000 0.275 4 S C 0.482 175.165 174.600 0.138 0.000 1.123 4 S CA -0.302 57.981 58.200 0.138 0.000 0.907 4 S CB 1.417 64.666 63.200 0.082 0.000 1.081 4 S HN 0.796 nan 8.310 nan 0.000 0.476 5 T N 0.190 114.811 114.554 0.111 0.000 3.118 5 T HA 0.094 4.444 4.350 -0.000 0.000 0.260 5 T C 0.968 175.713 174.700 0.074 0.000 1.139 5 T CA 0.859 63.015 62.100 0.094 0.000 1.085 5 T CB -0.800 68.118 68.868 0.083 0.000 0.934 5 T HN 0.749 nan 8.240 nan 0.000 0.518 6 T N 0.214 114.809 114.554 0.068 0.000 2.909 6 T HA 0.402 4.752 4.350 -0.000 0.000 0.289 6 T C -1.601 173.137 174.700 0.063 0.000 1.005 6 T CA -1.796 60.338 62.100 0.057 0.000 1.084 6 T CB 1.642 70.538 68.868 0.046 0.000 0.975 6 T HN -0.080 nan 8.240 nan 0.000 0.509 7 P HA 0.087 nan 4.420 nan 0.000 0.231 7 P C 0.585 177.935 177.300 0.083 0.000 1.168 7 P CA 0.528 63.676 63.100 0.080 0.000 0.779 7 P CB 0.009 31.753 31.700 0.073 0.000 0.844 8 T N -2.519 112.071 114.554 0.060 0.000 2.883 8 T HA 0.653 5.003 4.350 -0.000 0.000 0.296 8 T C -0.838 173.878 174.700 0.026 0.000 1.117 8 T CA -0.898 61.229 62.100 0.046 0.000 1.006 8 T CB 1.561 70.459 68.868 0.049 0.000 1.191 8 T HN -0.162 nan 8.240 nan 0.000 0.508 9 L N 1.765 122.994 121.223 0.010 0.000 2.345 9 L HA 0.452 4.792 4.340 -0.000 0.000 0.274 9 L C 0.367 177.237 176.870 0.001 0.000 0.999 9 L CA -0.876 53.965 54.840 0.002 0.000 0.849 9 L CB 1.292 43.344 42.059 -0.013 0.000 1.220 9 L HN 0.737 nan 8.230 nan 0.000 0.422 10 E N 1.942 122.145 120.200 0.006 0.000 2.481 10 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 10 E C 1.098 177.697 176.600 -0.002 0.000 0.992 10 E CA 1.089 57.492 56.400 0.004 0.000 0.938 10 E CB 0.531 30.235 29.700 0.007 0.000 0.933 10 E HN 0.867 nan 8.360 nan 0.000 0.453 11 G N 2.082 110.881 108.800 -0.002 0.000 2.253 11 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 11 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 11 G C 0.072 174.966 174.900 -0.011 0.000 0.998 11 G CA 0.222 45.318 45.100 -0.006 0.000 0.621 11 G HN 0.356 nan 8.290 nan 0.000 0.524 12 L N -0.047 121.168 121.223 -0.013 0.000 2.327 12 L HA 0.838 5.178 4.340 -0.000 0.000 0.258 12 L C 0.188 177.048 176.870 -0.017 0.000 1.024 12 L CA -0.465 54.363 54.840 -0.020 0.000 0.825 12 L CB 2.405 44.445 42.059 -0.032 0.000 1.386 12 L HN 0.263 nan 8.230 nan 0.000 0.417 13 T N -0.186 114.354 114.554 -0.023 0.000 2.876 13 T HA 0.658 5.007 4.350 -0.000 0.000 0.289 13 T C -0.690 173.979 174.700 -0.051 0.000 1.014 13 T CA -0.489 61.599 62.100 -0.020 0.000 0.986 13 T CB 1.107 69.973 68.868 -0.003 0.000 1.021 13 T HN 0.331 nan 8.240 nan 0.000 0.458 14 I N 4.688 125.214 120.570 -0.073 0.000 2.416 14 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 14 I C 1.470 177.511 176.117 -0.126 0.000 1.051 14 I CA -0.223 60.969 61.300 -0.180 0.000 1.375 14 I CB 1.697 39.457 38.000 -0.399 0.000 1.407 14 I HN 0.682 nan 8.210 nan 0.000 0.516 15 V N 1.547 121.388 119.914 -0.122 0.000 3.644 15 V HA 0.379 4.499 4.120 -0.000 0.000 0.267 15 V C 0.474 176.542 176.094 -0.042 0.000 1.277 15 V CA 0.478 62.747 62.300 -0.052 0.000 1.096 15 V CB -0.201 31.601 31.823 -0.035 0.000 0.828 15 V HN 0.785 nan 8.190 nan 0.000 0.446 16 E N -0.602 119.525 120.200 -0.121 0.000 2.335 16 E HA 0.498 4.848 4.350 -0.000 0.000 0.280 16 E C -2.089 174.397 176.600 -0.191 0.000 0.918 16 E CA -0.721 55.644 56.400 -0.058 0.000 0.765 16 E CB 2.337 32.019 29.700 -0.031 0.000 1.218 16 E HN 0.401 nan 8.360 nan 0.000 0.425 17 Y N 1.595 121.896 120.300 0.002 0.000 2.353 17 Y HA 0.209 4.759 4.550 0.000 0.000 0.340 17 Y C 0.523 176.426 175.900 0.004 0.000 0.972 17 Y CA -0.571 57.531 58.100 0.004 0.000 1.157 17 Y CB 0.871 39.334 38.460 0.005 0.000 1.157 17 Y HN 0.582 nan 8.280 nan 0.000 0.495 18 C N 1.703 121.059 119.300 0.093 0.000 2.780 18 C HA 0.672 5.132 4.460 -0.000 0.000 0.287 18 C C 1.048 176.078 174.990 0.067 0.000 1.288 18 C CA -0.203 58.852 59.018 0.062 0.000 1.713 18 C CB -1.345 26.408 27.740 0.021 0.000 1.955 18 C HN 1.194 nan 8.230 nan 0.000 0.613 19 G N 0.495 109.352 108.800 0.095 0.000 2.612 19 G HA2 0.052 4.011 3.960 -0.000 0.000 0.686 19 G HA3 0.052 4.011 3.960 -0.000 0.000 0.686 19 G C -0.839 174.100 174.900 0.066 0.000 1.274 19 G CA -0.687 44.455 45.100 0.071 0.000 0.849 19 G HN 0.233 nan 8.290 nan 0.000 0.595 20 V N 0.651 120.595 119.914 0.049 0.000 2.521 20 V HA 0.467 4.587 4.120 -0.000 0.000 0.286 20 V C 1.271 177.384 176.094 0.032 0.000 1.034 20 V CA 0.372 62.697 62.300 0.041 0.000 1.045 20 V CB 0.680 32.518 31.823 0.025 0.000 0.974 20 V HN 1.587 nan 8.190 nan 0.000 0.480 21 V N 2.300 122.235 119.914 0.035 0.000 2.919 21 V HA 1.015 5.135 4.120 -0.000 0.000 0.316 21 V C -0.129 175.967 176.094 0.003 0.000 1.077 21 V CA -0.433 61.883 62.300 0.027 0.000 0.977 21 V CB 2.058 33.910 31.823 0.048 0.000 1.039 21 V HN 0.917 nan 8.190 nan 0.000 0.441 22 T N -0.755 113.790 114.554 -0.016 0.000 2.896 22 T HA 0.899 5.249 4.350 -0.000 0.000 0.297 22 T C -0.154 174.502 174.700 -0.074 0.000 1.108 22 T CA -0.141 61.926 62.100 -0.056 0.000 1.004 22 T CB 1.626 70.460 68.868 -0.056 0.000 1.159 22 T HN 1.631 nan 8.240 nan 0.000 0.499 23 G N 0.564 109.282 108.800 -0.138 0.000 2.619 23 G HA2 0.733 4.693 3.960 -0.000 0.000 0.296 23 G HA3 0.733 4.693 3.960 -0.000 0.000 0.296 23 G C -1.337 173.462 174.900 -0.169 0.000 1.334 23 G CA -0.898 44.117 45.100 -0.143 0.000 0.934 23 G HN 1.011 nan 8.290 nan 0.000 0.476 24 E N -0.863 119.261 120.200 -0.126 0.000 2.458 24 E HA 0.748 5.098 4.350 -0.000 0.000 0.278 24 E C -1.416 175.134 176.600 -0.083 0.000 1.004 24 E CA -1.167 55.159 56.400 -0.123 0.000 0.823 24 E CB 1.811 31.451 29.700 -0.101 0.000 1.396 24 E HN 1.361 nan 8.360 nan 0.000 0.463 25 A N 0.875 123.654 122.820 -0.068 0.000 2.574 25 A HA 0.675 4.995 4.320 -0.000 0.000 0.297 25 A C -1.296 176.277 177.584 -0.019 0.000 1.062 25 A CA -0.781 51.238 52.037 -0.031 0.000 0.686 25 A CB 1.070 20.061 19.000 -0.015 0.000 1.285 25 A HN 0.498 nan 8.150 nan 0.000 0.403 26 I N 1.764 122.331 120.570 -0.006 0.000 2.406 26 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 26 I C -1.170 174.957 176.117 0.017 0.000 0.999 26 I CA -0.728 60.571 61.300 -0.002 0.000 1.124 26 I CB 1.809 39.802 38.000 -0.012 0.000 1.289 26 I HN 0.477 nan 8.210 nan 0.000 0.441 27 L N 5.982 127.218 121.223 0.021 0.000 2.265 27 L HA 0.485 4.825 4.340 -0.000 0.000 0.288 27 L C 0.895 177.783 176.870 0.030 0.000 1.058 27 L CA 0.088 54.953 54.840 0.041 0.000 0.809 27 L CB 0.874 42.955 42.059 0.038 0.000 1.179 27 L HN 0.617 nan 8.230 nan 0.000 0.429 28 G N 1.568 110.399 108.800 0.052 0.000 2.634 28 G HA2 0.360 4.320 3.960 -0.000 0.000 0.255 28 G HA3 0.360 4.320 3.960 -0.000 0.000 0.255 28 G C 0.972 175.915 174.900 0.073 0.000 1.205 28 G CA 0.014 45.141 45.100 0.045 0.000 0.884 28 G HN 0.859 nan 8.290 nan 0.000 0.549 29 A N 0.702 123.551 122.820 0.048 0.000 2.024 29 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 29 A C 2.263 179.931 177.584 0.140 0.000 1.164 29 A CA 1.961 54.045 52.037 0.077 0.000 0.643 29 A CB -0.500 18.512 19.000 0.019 0.000 0.806 29 A HN 0.779 nan 8.150 nan 0.000 0.451 30 N N 0.702 119.472 118.700 0.116 0.000 2.142 30 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 30 N C 1.453 177.074 175.510 0.185 0.000 1.023 30 N CA 1.758 54.880 53.050 0.120 0.000 0.852 30 N CB -0.606 37.938 38.487 0.095 0.000 0.998 30 N HN 0.353 nan 8.380 nan 0.000 0.424 31 I N 0.706 121.423 120.570 0.246 0.000 2.163 31 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 31 I C 2.274 178.662 176.117 0.453 0.000 1.085 31 I CA 0.778 62.324 61.300 0.411 0.000 1.347 31 I CB -1.383 36.821 38.000 0.340 0.000 1.044 31 I HN -0.025 nan 8.210 nan 0.000 0.408 32 F N 1.614 121.649 119.950 0.142 0.000 2.126 32 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 32 F C 2.861 178.770 175.800 0.182 0.000 1.096 32 F CA 1.698 59.746 58.000 0.079 0.000 1.255 32 F CB -0.243 38.691 39.000 -0.111 0.000 0.997 32 F HN -0.088 nan 8.300 nan 0.000 0.479 33 R N 0.251 120.919 120.500 0.280 0.000 2.083 33 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 33 R C 1.889 178.197 176.300 0.013 0.000 1.137 33 R CA 2.109 58.295 56.100 0.144 0.000 0.951 33 R CB -0.411 29.949 30.300 0.101 0.000 0.851 33 R HN 0.237 nan 8.270 nan 0.000 0.434 34 D N -1.166 119.204 120.400 -0.051 0.000 2.123 34 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 34 D C 1.200 177.173 176.300 -0.544 0.000 0.976 34 D CA 1.353 55.115 54.000 -0.396 0.000 0.831 34 D CB 0.064 40.458 40.800 -0.677 0.000 0.974 34 D HN 0.242 nan 8.370 nan 0.000 0.469 35 F N -2.088 117.918 119.950 0.095 0.000 2.752 35 F HA 0.259 4.786 4.527 -0.000 0.000 0.310 35 F C 1.430 177.146 175.800 -0.139 0.000 1.097 35 F CA -0.223 57.783 58.000 0.009 0.000 1.238 35 F CB 0.285 39.301 39.000 0.027 0.000 1.061 35 F HN -0.164 nan 8.300 nan 0.000 0.591 36 F N -0.244 119.610 119.950 -0.160 0.000 2.514 36 F HA 0.338 4.865 4.527 -0.000 0.000 0.281 36 F C 2.344 177.885 175.800 -0.431 0.000 1.060 36 F CA 0.649 58.366 58.000 -0.472 0.000 1.397 36 F CB -0.917 37.322 39.000 -1.267 0.000 1.129 36 F HN -0.131 nan 8.300 nan 0.000 0.620 37 A N 0.201 122.928 122.820 -0.155 0.000 1.933 37 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 37 A C 2.330 179.914 177.584 -0.000 0.000 1.175 37 A CA 1.724 53.752 52.037 -0.014 0.000 0.628 37 A CB -1.518 17.541 19.000 0.099 0.000 0.814 37 A HN 0.361 nan 8.150 nan 0.000 0.444 38 G N -0.750 108.037 108.800 -0.021 0.000 2.956 38 G HA2 0.273 4.233 3.960 -0.000 0.000 0.207 38 G HA3 0.273 4.233 3.960 -0.000 0.000 0.207 38 G C 0.464 175.355 174.900 -0.014 0.000 1.162 38 G CA -0.326 44.766 45.100 -0.015 0.000 0.796 38 G HN 0.455 nan 8.290 nan 0.000 0.527 39 I N 1.288 121.844 120.570 -0.024 0.000 2.741 39 I HA 0.064 4.234 4.170 -0.000 0.000 0.288 39 I C 0.992 177.105 176.117 -0.007 0.000 1.192 39 I CA 0.136 61.424 61.300 -0.019 0.000 1.426 39 I CB 0.495 38.465 38.000 -0.049 0.000 1.367 39 I HN 0.193 nan 8.210 nan 0.000 0.563 40 R N 6.184 126.684 120.500 -0.001 0.000 2.778 40 R HA 0.401 4.741 4.340 -0.000 0.000 0.277 40 R C -0.555 175.747 176.300 0.003 0.000 0.977 40 R CA -0.510 55.591 56.100 0.001 0.000 0.950 40 R CB 1.454 31.754 30.300 0.001 0.000 1.165 40 R HN 0.687 nan 8.270 nan 0.000 0.474 41 D N 0.547 120.949 120.400 0.003 0.000 3.364 41 D HA -0.273 4.367 4.640 -0.000 0.000 0.237 41 D C -0.208 176.095 176.300 0.006 0.000 1.750 41 D CA 1.431 55.433 54.000 0.004 0.000 1.121 41 D CB -0.377 40.425 40.800 0.004 0.000 0.767 41 D HN 0.568 nan 8.370 nan 0.000 0.926 42 I N 0.733 121.308 120.570 0.008 0.000 2.339 42 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 42 I C -0.086 176.046 176.117 0.025 0.000 0.994 42 I CA -0.682 60.626 61.300 0.012 0.000 1.191 42 I CB 1.682 39.688 38.000 0.010 0.000 1.343 42 I HN 0.022 nan 8.210 nan 0.000 0.458 43 V N 5.631 125.574 119.914 0.047 0.000 2.409 43 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 43 V C 0.610 176.789 176.094 0.142 0.000 1.017 43 V CA -0.534 61.817 62.300 0.085 0.000 0.841 43 V CB 1.403 33.297 31.823 0.118 0.000 1.003 43 V HN 0.898 nan 8.190 nan 0.000 0.426 44 G N 2.663 111.505 108.800 0.071 0.000 2.547 44 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 44 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 44 G C 1.104 175.995 174.900 -0.014 0.000 1.211 44 G CA 0.124 45.261 45.100 0.063 0.000 0.950 44 G HN 0.896 nan 8.290 nan 0.000 0.504 45 G N -0.507 108.270 108.800 -0.038 0.000 2.450 45 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 45 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 45 G C 1.788 176.569 174.900 -0.198 0.000 1.130 45 G CA 0.777 45.769 45.100 -0.180 0.000 0.760 45 G HN 0.580 nan 8.290 nan 0.000 0.557 46 R N 0.262 120.695 120.500 -0.111 0.000 2.082 46 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 46 R C 3.017 179.248 176.300 -0.115 0.000 1.136 46 R CA 1.916 57.959 56.100 -0.095 0.000 0.935 46 R CB -0.353 29.912 30.300 -0.057 0.000 0.842 46 R HN 0.364 nan 8.270 nan 0.000 0.430 47 S N -0.448 115.189 115.700 -0.106 0.000 2.395 47 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 47 S C 1.015 175.532 174.600 -0.138 0.000 1.027 47 S CA 0.655 58.798 58.200 -0.095 0.000 0.965 47 S CB 0.158 63.324 63.200 -0.056 0.000 0.812 47 S HN 0.483 nan 8.310 nan 0.000 0.482 48 G N 0.235 108.895 108.800 -0.233 0.000 2.415 48 G HA2 0.512 4.472 3.960 -0.000 0.000 0.269 48 G HA3 0.512 4.472 3.960 -0.000 0.000 0.269 48 G C 0.913 175.585 174.900 -0.380 0.000 1.209 48 G CA -0.046 44.873 45.100 -0.301 0.000 0.835 48 G HN 0.282 nan 8.290 nan 0.000 0.534 49 A N 1.937 124.639 122.820 -0.196 0.000 1.933 49 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 49 A C 2.009 179.463 177.584 -0.217 0.000 1.175 49 A CA 2.017 53.998 52.037 -0.094 0.000 0.628 49 A CB -0.820 18.267 19.000 0.146 0.000 0.814 49 A HN 1.154 nan 8.150 nan 0.000 0.444 50 Y N -0.060 120.059 120.300 -0.302 0.000 2.315 50 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 50 Y C 1.777 177.413 175.900 -0.440 0.000 1.154 50 Y CA 1.483 59.186 58.100 -0.662 0.000 1.229 50 Y CB -0.726 36.821 38.460 -1.522 0.000 0.980 50 Y HN 0.339 nan 8.280 nan 0.000 0.540 51 E N 1.612 121.281 120.200 -0.886 0.000 2.110 51 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 51 E C 2.198 178.659 176.600 -0.231 0.000 0.988 51 E CA 1.629 57.698 56.400 -0.551 0.000 0.804 51 E CB -0.316 29.024 29.700 -0.599 0.000 0.745 51 E HN 0.553 nan 8.360 nan 0.000 0.458 52 K N 0.001 120.247 120.400 -0.258 0.000 2.074 52 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 52 K C 1.728 178.245 176.600 -0.138 0.000 1.048 52 K CA 1.744 57.917 56.287 -0.190 0.000 0.926 52 K CB -0.001 32.354 32.500 -0.241 0.000 0.713 52 K HN 0.131 nan 8.250 nan 0.000 0.444 53 E N 0.806 120.918 120.200 -0.147 0.000 2.028 53 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 53 E C 2.259 178.943 176.600 0.140 0.000 0.984 53 E CA 0.657 57.047 56.400 -0.017 0.000 0.800 53 E CB -0.413 29.314 29.700 0.045 0.000 0.758 53 E HN 0.328 nan 8.360 nan 0.000 0.448 54 L N 0.712 122.088 121.223 0.255 0.000 1.978 54 L HA -0.262 4.078 4.340 -0.000 0.000 0.218 54 L C 2.923 179.910 176.870 0.195 0.000 1.075 54 L CA 1.807 56.825 54.840 0.296 0.000 0.767 54 L CB -0.487 41.774 42.059 0.337 0.000 0.890 54 L HN 0.135 nan 8.230 nan 0.000 0.434 55 R N 0.565 121.134 120.500 0.116 0.000 2.096 55 R HA -0.274 4.066 4.340 -0.000 0.000 0.240 55 R C 2.351 178.692 176.300 0.070 0.000 1.139 55 R CA 2.309 58.456 56.100 0.079 0.000 0.952 55 R CB -0.159 30.153 30.300 0.020 0.000 0.854 55 R HN 0.170 nan 8.270 nan 0.000 0.436 56 K N -0.260 120.167 120.400 0.045 0.000 2.097 56 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 56 K C 1.832 178.467 176.600 0.057 0.000 1.049 56 K CA 1.452 57.761 56.287 0.037 0.000 0.933 56 K CB -0.173 32.333 32.500 0.009 0.000 0.717 56 K HN 0.284 nan 8.250 nan 0.000 0.442 57 A N 1.072 123.941 122.820 0.081 0.000 1.898 57 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 57 A C 2.145 179.768 177.584 0.065 0.000 1.181 57 A CA 1.449 53.532 52.037 0.076 0.000 0.620 57 A CB -0.509 18.555 19.000 0.106 0.000 0.819 57 A HN 0.318 nan 8.150 nan 0.000 0.442 58 R N -0.662 119.904 120.500 0.111 0.000 2.080 58 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 58 R C 2.371 178.784 176.300 0.188 0.000 1.137 58 R CA 1.844 58.024 56.100 0.134 0.000 0.943 58 R CB -0.346 30.088 30.300 0.223 0.000 0.846 58 R HN 0.819 nan 8.270 nan 0.000 0.431 59 E N 0.796 121.086 120.200 0.151 0.000 2.058 59 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 59 E C 1.945 178.606 176.600 0.101 0.000 0.997 59 E CA 1.420 57.896 56.400 0.128 0.000 0.801 59 E CB -0.139 29.600 29.700 0.064 0.000 0.746 59 E HN 0.322 nan 8.360 nan 0.000 0.450 60 I N 0.957 121.562 120.570 0.059 0.000 2.208 60 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 60 I C 2.615 178.730 176.117 -0.002 0.000 1.097 60 I CA 1.084 62.402 61.300 0.030 0.000 1.363 60 I CB -0.422 37.590 38.000 0.020 0.000 1.051 60 I HN 0.267 nan 8.210 nan 0.000 0.413 61 A N 0.618 123.408 122.820 -0.049 0.000 1.902 61 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 61 A C 2.134 179.571 177.584 -0.244 0.000 1.181 61 A CA 1.528 53.464 52.037 -0.168 0.000 0.623 61 A CB -1.046 17.793 19.000 -0.268 0.000 0.818 61 A HN 0.344 nan 8.150 nan 0.000 0.443 62 F N -0.146 119.703 119.950 -0.168 0.000 2.171 62 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 62 F C 2.556 178.264 175.800 -0.153 0.000 1.090 62 F CA 1.536 59.358 58.000 -0.298 0.000 1.293 62 F CB -0.003 38.731 39.000 -0.444 0.000 1.013 62 F HN 0.234 nan 8.300 nan 0.000 0.486 63 E N 0.811 121.078 120.200 0.111 0.000 2.058 63 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 63 E C 2.132 178.786 176.600 0.089 0.000 0.997 63 E CA 1.512 57.980 56.400 0.113 0.000 0.801 63 E CB -0.278 29.469 29.700 0.078 0.000 0.746 63 E HN 0.543 nan 8.360 nan 0.000 0.450 64 E N 0.130 120.350 120.200 0.033 0.000 2.077 64 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 64 E C 2.428 179.047 176.600 0.031 0.000 0.989 64 E CA 1.001 57.411 56.400 0.018 0.000 0.800 64 E CB -0.138 29.551 29.700 -0.020 0.000 0.746 64 E HN 0.186 nan 8.360 nan 0.000 0.452 65 L N 0.112 121.344 121.223 0.015 0.000 2.093 65 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 65 L C 2.197 179.191 176.870 0.207 0.000 1.085 65 L CA 2.073 56.947 54.840 0.057 0.000 0.755 65 L CB -0.538 41.496 42.059 -0.042 0.000 0.904 65 L HN 0.180 nan 8.230 nan 0.000 0.435 66 G N -0.983 108.004 108.800 0.312 0.000 2.421 66 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 66 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 66 G C 1.686 176.693 174.900 0.178 0.000 1.171 66 G CA 0.974 46.309 45.100 0.392 0.000 0.775 66 G HN 0.571 nan 8.290 nan 0.000 0.543 67 S N 0.209 115.986 115.700 0.128 0.000 2.368 67 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 67 S C 2.232 176.867 174.600 0.058 0.000 1.030 67 S CA 1.792 60.037 58.200 0.075 0.000 0.999 67 S CB -0.505 62.729 63.200 0.057 0.000 0.844 67 S HN 0.515 nan 8.310 nan 0.000 0.459 68 Q N 1.018 120.854 119.800 0.060 0.000 2.061 68 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 68 Q C 2.691 178.719 176.000 0.046 0.000 0.984 68 Q CA 1.651 57.481 55.803 0.045 0.000 0.846 68 Q CB -0.609 28.153 28.738 0.040 0.000 0.902 68 Q HN 0.802 nan 8.270 nan 0.000 0.421 69 A N 1.445 124.304 122.820 0.065 0.000 1.858 69 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 69 A C 2.055 179.651 177.584 0.019 0.000 1.190 69 A CA 1.663 53.727 52.037 0.045 0.000 0.617 69 A CB -0.646 18.389 19.000 0.058 0.000 0.827 69 A HN 0.308 nan 8.150 nan 0.000 0.443 70 R N -0.161 120.352 120.500 0.021 0.000 2.081 70 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 70 R C 2.209 178.513 176.300 0.007 0.000 1.131 70 R CA 1.614 57.717 56.100 0.005 0.000 0.960 70 R CB -0.529 29.778 30.300 0.012 0.000 0.856 70 R HN 0.385 nan 8.270 nan 0.000 0.436 71 A N 1.259 124.089 122.820 0.016 0.000 1.986 71 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 71 A C 2.127 179.716 177.584 0.009 0.000 1.171 71 A CA 1.240 53.285 52.037 0.013 0.000 0.640 71 A CB -0.422 18.587 19.000 0.017 0.000 0.811 71 A HN 0.408 nan 8.150 nan 0.000 0.451 72 L N -1.566 119.663 121.223 0.010 0.000 2.599 72 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 72 L C 1.674 178.544 176.870 0.000 0.000 1.141 72 L CA 0.543 55.388 54.840 0.008 0.000 0.877 72 L CB -0.146 41.921 42.059 0.013 0.000 1.009 72 L HN 0.610 nan 8.230 nan 0.000 0.447 73 G N -0.085 108.712 108.800 -0.005 0.000 2.141 73 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 73 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 73 G C 0.340 175.226 174.900 -0.025 0.000 0.982 73 G CA 0.041 45.133 45.100 -0.013 0.000 0.662 73 G HN 0.479 nan 8.290 nan 0.000 0.527 74 A N 0.082 122.886 122.820 -0.027 0.000 2.304 74 A HA 0.664 4.984 4.320 -0.000 0.000 0.271 74 A C 0.900 178.446 177.584 -0.064 0.000 1.091 74 A CA 0.687 52.697 52.037 -0.046 0.000 0.812 74 A CB 0.539 19.517 19.000 -0.038 0.000 1.056 74 A HN 0.872 nan 8.150 nan 0.000 0.489 75 D N -1.218 119.131 120.400 -0.085 0.000 2.500 75 D HA 0.482 5.122 4.640 -0.000 0.000 0.217 75 D C 0.015 176.225 176.300 -0.149 0.000 1.159 75 D CA 0.600 54.537 54.000 -0.105 0.000 0.828 75 D CB 0.530 41.278 40.800 -0.087 0.000 1.039 75 D HN 0.670 nan 8.370 nan 0.000 0.512 76 A N -0.091 122.643 122.820 -0.144 0.000 2.587 76 A HA 0.681 5.001 4.320 -0.000 0.000 0.293 76 A C -1.594 175.927 177.584 -0.105 0.000 1.087 76 A CA -0.786 51.151 52.037 -0.167 0.000 0.692 76 A CB 1.940 20.865 19.000 -0.125 0.000 1.291 76 A HN 0.093 nan 8.150 nan 0.000 0.407 77 V N 1.728 121.601 119.914 -0.068 0.000 2.443 77 V HA 0.602 4.722 4.120 -0.000 0.000 0.293 77 V C 0.003 176.175 176.094 0.130 0.000 1.021 77 V CA -0.436 61.920 62.300 0.094 0.000 0.848 77 V CB 1.051 33.042 31.823 0.279 0.000 0.998 77 V HN 1.256 nan 8.190 nan 0.000 0.424 78 V N 1.256 121.227 119.914 0.096 0.000 3.019 78 V HA 1.025 5.145 4.120 -0.000 0.000 0.317 78 V C 0.831 176.991 176.094 0.109 0.000 1.094 78 V CA -0.180 62.177 62.300 0.095 0.000 1.000 78 V CB 1.383 33.242 31.823 0.061 0.000 1.060 78 V HN 1.636 nan 8.190 nan 0.000 0.443 79 G N 1.733 110.593 108.800 0.099 0.000 2.314 79 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.292 79 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.292 79 G C -0.211 174.739 174.900 0.084 0.000 1.059 79 G CA 0.519 45.671 45.100 0.086 0.000 0.982 79 G HN 0.952 nan 8.290 nan 0.000 0.505 80 I N 0.059 120.691 120.570 0.103 0.000 2.519 80 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 80 I C 0.280 176.435 176.117 0.063 0.000 1.047 80 I CA -0.158 61.202 61.300 0.100 0.000 1.381 80 I CB 1.310 39.417 38.000 0.178 0.000 1.417 80 I HN 0.260 nan 8.210 nan 0.000 0.540 81 D N 6.181 126.592 120.400 0.018 0.000 2.780 81 D HA 0.552 5.192 4.640 -0.000 0.000 0.242 81 D C -1.098 175.160 176.300 -0.070 0.000 1.135 81 D CA -0.380 53.617 54.000 -0.005 0.000 0.859 81 D CB 1.493 42.288 40.800 -0.008 0.000 1.530 81 D HN 0.245 nan 8.370 nan 0.000 0.493 82 I N 2.935 123.461 120.570 -0.073 0.000 2.378 82 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 82 I C -0.557 175.442 176.117 -0.196 0.000 0.992 82 I CA -0.742 60.445 61.300 -0.189 0.000 1.154 82 I CB 1.658 39.562 38.000 -0.161 0.000 1.315 82 I HN 0.216 nan 8.210 nan 0.000 0.448 83 D N 5.066 125.298 120.400 -0.279 0.000 2.433 83 D HA 0.429 5.069 4.640 -0.000 0.000 0.236 83 D C -1.239 174.856 176.300 -0.342 0.000 1.026 83 D CA -0.317 53.569 54.000 -0.190 0.000 0.884 83 D CB 2.226 42.973 40.800 -0.089 0.000 1.384 83 D HN 0.238 nan 8.370 nan 0.000 0.477 84 Y N 0.425 120.721 120.300 -0.006 0.000 2.350 84 Y HA 0.409 4.959 4.550 -0.000 0.000 0.338 84 Y C -0.118 175.773 175.900 -0.015 0.000 0.961 84 Y CA -0.779 57.318 58.100 -0.005 0.000 1.100 84 Y CB 1.826 40.297 38.460 0.019 0.000 1.179 84 Y HN 0.046 nan 8.280 nan 0.000 0.454 85 E N 1.140 121.404 120.200 0.106 0.000 2.241 85 E HA 0.333 4.683 4.350 -0.000 0.000 0.263 85 E C -0.913 175.691 176.600 0.006 0.000 0.882 85 E CA -0.897 55.526 56.400 0.039 0.000 0.769 85 E CB 1.510 31.210 29.700 -0.000 0.000 1.185 85 E HN 0.536 nan 8.360 nan 0.000 0.415 86 T N -0.365 114.175 114.554 -0.024 0.000 2.869 86 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 86 T C 0.400 175.046 174.700 -0.091 0.000 0.987 86 T CA -0.739 61.306 62.100 -0.091 0.000 1.109 86 T CB 0.586 69.376 68.868 -0.130 0.000 0.932 86 T HN 0.327 nan 8.240 nan 0.000 0.518 87 V N -1.107 118.739 119.914 -0.113 0.000 3.160 87 V HA 1.017 5.137 4.120 -0.000 0.000 0.310 87 V C 0.318 176.347 176.094 -0.108 0.000 1.181 87 V CA -0.272 61.974 62.300 -0.091 0.000 1.047 87 V CB 0.957 32.740 31.823 -0.066 0.000 1.068 87 V HN 1.856 nan 8.190 nan 0.000 0.441 88 G N 0.788 109.539 108.800 -0.082 0.000 2.730 88 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 88 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 88 G C 0.035 174.887 174.900 -0.080 0.000 1.343 88 G CA 0.349 45.402 45.100 -0.078 0.000 0.826 88 G HN 1.102 nan 8.290 nan 0.000 0.582 89 Q N 0.263 120.024 119.800 -0.064 0.000 2.045 89 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 89 Q C 2.172 178.130 176.000 -0.069 0.000 0.991 89 Q CA 2.121 57.891 55.803 -0.056 0.000 0.851 89 Q CB -0.128 28.585 28.738 -0.041 0.000 0.911 89 Q HN 0.690 nan 8.270 nan 0.000 0.418 90 N N -0.636 118.012 118.700 -0.086 0.000 2.383 90 N HA 0.135 4.875 4.740 -0.000 0.000 0.192 90 N C 0.455 175.868 175.510 -0.161 0.000 1.141 90 N CA 0.348 53.340 53.050 -0.098 0.000 0.851 90 N CB 0.610 39.050 38.487 -0.078 0.000 0.976 90 N HN 0.347 nan 8.380 nan 0.000 0.465 91 G N 0.118 108.808 108.800 -0.183 0.000 2.321 91 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.287 91 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.287 91 G C 0.022 174.614 174.900 -0.515 0.000 1.018 91 G CA 0.637 45.581 45.100 -0.260 0.000 0.855 91 G HN 0.350 nan 8.290 nan 0.000 0.507 97 S N 3.336 118.865 115.700 -0.285 0.000 2.502 97 S HA 0.904 5.374 4.470 -0.000 0.000 0.304 97 S C -0.802 173.619 174.600 -0.299 0.000 1.097 97 S CA -0.416 57.642 58.200 -0.236 0.000 1.045 97 S CB 1.616 64.719 63.200 -0.161 0.000 1.019 97 S HN 0.645 nan 8.310 nan 0.000 0.481 98 V N 3.955 123.678 119.914 -0.319 0.000 2.769 98 V HA 0.850 4.970 4.120 -0.000 0.000 0.312 98 V C -0.233 175.725 176.094 -0.227 0.000 1.061 98 V CA -0.733 61.349 62.300 -0.363 0.000 0.931 98 V CB 1.890 33.288 31.823 -0.709 0.000 1.010 98 V HN 0.979 nan 8.190 nan 0.000 0.433 99 S N 1.574 117.182 115.700 -0.152 0.000 2.564 99 S HA 1.008 5.478 4.470 -0.000 0.000 0.274 99 S C -0.399 174.194 174.600 -0.013 0.000 1.124 99 S CA -0.118 58.040 58.200 -0.070 0.000 0.869 99 S CB 2.261 65.430 63.200 -0.050 0.000 1.105 99 S HN 1.549 nan 8.310 nan 0.000 0.472 100 G N 0.066 108.883 108.800 0.028 0.000 2.548 100 G HA2 0.592 4.552 3.960 -0.000 0.000 0.301 100 G HA3 0.592 4.552 3.960 -0.000 0.000 0.301 100 G C -1.644 173.303 174.900 0.078 0.000 1.349 100 G CA -0.641 44.502 45.100 0.072 0.000 0.792 100 G HN 0.807 nan 8.290 nan 0.000 0.481 101 T N 0.974 115.587 114.554 0.097 0.000 2.772 101 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 101 T C 0.423 175.174 174.700 0.085 0.000 0.994 101 T CA 0.256 62.419 62.100 0.105 0.000 0.951 101 T CB 1.213 70.174 68.868 0.155 0.000 0.933 101 T HN 1.079 nan 8.240 nan 0.000 0.447 102 A N 3.327 126.187 122.820 0.067 0.000 2.450 102 A HA 0.650 4.970 4.320 -0.000 0.000 0.255 102 A C 0.342 177.916 177.584 -0.017 0.000 1.096 102 A CA -0.433 51.622 52.037 0.029 0.000 0.778 102 A CB -0.104 18.915 19.000 0.031 0.000 1.031 102 A HN 0.986 nan 8.150 nan 0.000 0.494 103 V N -0.137 119.730 119.914 -0.077 0.000 3.049 103 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 103 V C -0.670 175.336 176.094 -0.147 0.000 1.148 103 V CA -1.205 60.989 62.300 -0.175 0.000 0.990 103 V CB 1.801 33.438 31.823 -0.310 0.000 1.039 103 V HN 0.798 nan 8.190 nan 0.000 0.430 104 K N 2.202 122.507 120.400 -0.160 0.000 2.183 104 K HA 0.669 4.989 4.320 -0.000 0.000 0.274 104 K C -0.089 176.431 176.600 -0.134 0.000 1.009 104 K CA -0.228 55.988 56.287 -0.118 0.000 0.888 104 K CB 1.826 34.276 32.500 -0.084 0.000 1.078 104 K HN 1.071 nan 8.250 nan 0.000 0.459 105 T N 0.357 114.849 114.554 -0.104 0.000 2.918 105 T HA 0.593 4.943 4.350 -0.000 0.000 0.286 105 T C -0.416 174.246 174.700 -0.064 0.000 1.026 105 T CA -1.034 61.011 62.100 -0.091 0.000 1.031 105 T CB 1.817 70.635 68.868 -0.084 0.000 1.046 105 T HN 0.450 nan 8.240 nan 0.000 0.479 106 R N 0.569 121.037 120.500 -0.053 0.000 2.538 106 R HA 0.430 4.770 4.340 -0.000 0.000 0.292 106 R C -0.356 175.926 176.300 -0.031 0.000 1.008 106 R CA -0.775 55.302 56.100 -0.038 0.000 0.896 106 R CB 1.307 31.589 30.300 -0.030 0.000 1.187 106 R HN 0.572 nan 8.270 nan 0.000 0.440 107 R N 2.217 122.701 120.500 -0.027 0.000 2.640 107 R HA -0.025 4.315 4.340 -0.000 0.000 0.270 107 R C 0.070 176.361 176.300 -0.016 0.000 1.024 107 R CA 0.708 56.795 56.100 -0.022 0.000 1.085 107 R CB 0.402 30.690 30.300 -0.020 0.000 0.963 107 R HN 0.826 nan 8.270 nan 0.000 0.426 108 N N 1.746 120.438 118.700 -0.013 0.000 2.381 108 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 108 N C 0.201 175.707 175.510 -0.007 0.000 1.025 108 N CA 0.599 53.644 53.050 -0.009 0.000 0.888 108 N CB 0.136 38.620 38.487 -0.006 0.000 0.965 108 N HN 0.396 nan 8.380 nan 0.000 0.438 109 I N 0.000 120.565 120.570 -0.009 0.000 2.984 109 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 109 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 109 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494