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 3fac_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKGTCHCGAV EIEVELLNGF ADARRCDCSF CRRRGAIAAT ARLSDLRVVR DATA SEQUENCE GAENLTLYQF GTRTAKHWFC RTCGIYTHHQ RRSNPEEYGV NVAILEGVNP DATA SEQUENCE RDLGEVPW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 2.775 123.166 120.400 -0.014 0.000 2.205 2 K HA 0.762 5.082 4.320 -0.000 0.000 0.279 2 K C -0.511 176.076 176.600 -0.022 0.000 1.027 2 K CA -0.131 56.141 56.287 -0.026 0.000 0.932 2 K CB 1.312 33.800 32.500 -0.021 0.000 1.032 2 K HN 0.797 nan 8.250 nan 0.000 0.466 3 G N 1.623 110.398 108.800 -0.042 0.000 2.617 3 G HA2 0.505 4.465 3.960 -0.000 0.000 0.306 3 G HA3 0.505 4.465 3.960 -0.000 0.000 0.306 3 G C -1.191 173.687 174.900 -0.037 0.000 1.360 3 G CA -0.604 44.473 45.100 -0.038 0.000 0.983 3 G HN 0.633 nan 8.290 nan 0.000 0.496 4 T N -1.476 113.068 114.554 -0.016 0.000 2.933 4 T HA 0.527 4.877 4.350 -0.000 0.000 0.305 4 T C 0.489 175.200 174.700 0.019 0.000 1.092 4 T CA -0.698 61.398 62.100 -0.007 0.000 1.008 4 T CB 0.624 69.484 68.868 -0.013 0.000 1.102 4 T HN 1.318 nan 8.240 nan 0.000 0.469 5 C N 1.786 121.107 119.300 0.035 0.000 2.580 5 C HA 0.509 4.968 4.460 -0.000 0.000 0.371 5 C C 2.012 177.053 174.990 0.085 0.000 1.308 5 C CA -0.107 58.958 59.018 0.078 0.000 2.428 5 C CB -0.667 27.133 27.740 0.099 0.000 2.529 5 C HN 1.134 nan 8.230 nan 0.000 0.657 6 H N 0.626 119.716 119.070 0.033 0.000 2.352 6 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 6 H C 2.098 177.441 175.328 0.025 0.000 1.097 6 H CA 2.829 58.891 56.048 0.024 0.000 1.311 6 H CB -0.358 29.419 29.762 0.025 0.000 1.377 6 H HN 0.905 nan 8.280 nan 0.000 0.504 7 C N -1.456 117.865 119.300 0.035 0.000 2.413 7 C HA 0.175 4.635 4.460 -0.000 0.000 0.276 7 C C 2.502 177.456 174.990 -0.060 0.000 1.248 7 C CA 0.754 59.764 59.018 -0.014 0.000 1.742 7 C CB -1.032 26.740 27.740 0.053 0.000 2.017 7 C HN 0.845 nan 8.230 nan 0.000 0.481 8 G N -0.081 108.698 108.800 -0.035 0.000 2.195 8 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.224 8 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.224 8 G C 1.033 175.925 174.900 -0.015 0.000 0.990 8 G CA 0.644 45.721 45.100 -0.038 0.000 0.639 8 G HN 1.177 nan 8.290 nan 0.000 0.514 9 A N -0.605 122.218 122.820 0.004 0.000 1.969 9 A HA 0.518 4.838 4.320 -0.000 0.000 0.218 9 A C 1.217 178.807 177.584 0.009 0.000 1.169 9 A CA 1.905 53.950 52.037 0.012 0.000 0.635 9 A CB 0.091 19.110 19.000 0.031 0.000 0.810 9 A HN 1.129 nan 8.150 nan 0.000 0.445 10 V N 0.290 120.214 119.914 0.016 0.000 2.495 10 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 10 V C -0.428 175.658 176.094 -0.013 0.000 1.031 10 V CA -0.669 61.635 62.300 0.006 0.000 0.871 10 V CB 1.543 33.388 31.823 0.036 0.000 0.988 10 V HN 0.481 nan 8.190 nan 0.000 0.432 11 E N 4.614 124.791 120.200 -0.038 0.000 2.278 11 E HA 0.630 4.980 4.350 -0.000 0.000 0.272 11 E C -1.360 175.187 176.600 -0.088 0.000 0.890 11 E CA -0.585 55.783 56.400 -0.053 0.000 0.770 11 E CB 2.252 31.925 29.700 -0.045 0.000 1.212 11 E HN 0.780 nan 8.360 nan 0.000 0.415 12 I N 0.030 120.533 120.570 -0.112 0.000 3.133 12 I HA 0.664 4.834 4.170 -0.000 0.000 0.311 12 I C -0.798 175.238 176.117 -0.135 0.000 1.072 12 I CA -0.847 60.352 61.300 -0.168 0.000 1.015 12 I CB 2.196 40.030 38.000 -0.277 0.000 1.233 12 I HN 0.474 nan 8.210 nan 0.000 0.473 13 E N 2.304 122.414 120.200 -0.150 0.000 2.283 13 E HA 0.566 4.916 4.350 -0.000 0.000 0.258 13 E C -2.050 174.475 176.600 -0.125 0.000 0.893 13 E CA -0.576 55.759 56.400 -0.109 0.000 0.798 13 E CB 2.573 32.222 29.700 -0.083 0.000 1.242 13 E HN 0.614 nan 8.360 nan 0.000 0.414 14 V N 3.263 123.111 119.914 -0.111 0.000 3.001 14 V HA 0.540 4.660 4.120 -0.000 0.000 0.314 14 V C -1.495 174.554 176.094 -0.076 0.000 1.099 14 V CA -0.499 61.737 62.300 -0.107 0.000 0.989 14 V CB 2.198 33.938 31.823 -0.139 0.000 1.040 14 V HN 0.634 nan 8.190 nan 0.000 0.434 15 E N 4.577 124.738 120.200 -0.065 0.000 2.235 15 E HA 0.408 4.758 4.350 -0.000 0.000 0.252 15 E C -0.906 175.651 176.600 -0.071 0.000 0.886 15 E CA -0.321 56.042 56.400 -0.062 0.000 0.767 15 E CB 1.656 31.331 29.700 -0.043 0.000 1.205 15 E HN 0.626 nan 8.360 nan 0.000 0.421 16 L N 3.251 124.405 121.223 -0.116 0.000 2.490 16 L HA -0.014 4.326 4.340 -0.000 0.000 0.274 16 L C 1.894 178.703 176.870 -0.103 0.000 1.201 16 L CA -0.301 54.453 54.840 -0.142 0.000 0.869 16 L CB 0.178 42.061 42.059 -0.292 0.000 1.123 16 L HN 0.450 nan 8.230 nan 0.000 0.484 17 L N 3.130 124.311 121.223 -0.070 0.000 2.012 17 L HA -0.153 4.186 4.340 -0.000 0.000 0.210 17 L C 0.997 177.834 176.870 -0.055 0.000 1.073 17 L CA 1.996 56.808 54.840 -0.046 0.000 0.748 17 L CB -0.344 41.700 42.059 -0.024 0.000 0.891 17 L HN 0.830 nan 8.230 nan 0.000 0.431 18 N N -0.436 118.219 118.700 -0.075 0.000 2.697 18 N HA 0.366 5.106 4.740 -0.000 0.000 0.253 18 N C 0.171 175.618 175.510 -0.105 0.000 1.604 18 N CA 0.521 53.531 53.050 -0.066 0.000 0.772 18 N CB 0.334 38.803 38.487 -0.030 0.000 1.267 18 N HN 0.538 nan 8.380 nan 0.000 0.510 19 G N 0.968 109.657 108.800 -0.184 0.000 2.602 19 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.317 19 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.317 19 G C 0.228 174.852 174.900 -0.460 0.000 1.327 19 G CA 0.769 45.677 45.100 -0.320 0.000 0.971 19 G HN 0.363 nan 8.290 nan 0.000 0.540 20 F N 2.085 122.041 119.950 0.010 0.000 2.684 20 F HA 0.551 5.078 4.527 -0.000 0.000 0.298 20 F C 2.260 178.067 175.800 0.010 0.000 1.120 20 F CA 0.666 58.672 58.000 0.010 0.000 1.332 20 F CB 0.085 39.088 39.000 0.005 0.000 0.986 20 F HN 0.578 nan 8.300 nan 0.000 0.524 21 A N 0.588 123.473 122.820 0.109 0.000 1.930 21 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 21 A C 1.506 179.129 177.584 0.066 0.000 1.175 21 A CA 2.012 54.097 52.037 0.079 0.000 0.627 21 A CB -0.721 18.306 19.000 0.045 0.000 0.815 21 A HN 0.464 nan 8.150 nan 0.000 0.443 22 D N -0.606 119.826 120.400 0.053 0.000 2.395 22 D HA 0.456 5.096 4.640 -0.000 0.000 0.226 22 D C 0.383 176.722 176.300 0.064 0.000 1.146 22 D CA 0.249 54.280 54.000 0.051 0.000 0.830 22 D CB -0.156 40.667 40.800 0.038 0.000 0.958 22 D HN 0.360 nan 8.370 nan 0.000 0.501 23 A N 1.057 123.929 122.820 0.088 0.000 2.522 23 A HA 0.350 4.670 4.320 -0.000 0.000 0.256 23 A C 0.450 178.059 177.584 0.041 0.000 1.086 23 A CA -0.140 51.955 52.037 0.095 0.000 0.763 23 A CB 0.056 19.146 19.000 0.150 0.000 1.024 23 A HN 0.426 nan 8.150 nan 0.000 0.502 24 R N 1.775 122.291 120.500 0.026 0.000 2.846 24 R HA 0.673 5.013 4.340 -0.000 0.000 0.263 24 R C -1.287 174.962 176.300 -0.084 0.000 1.080 24 R CA -0.907 55.172 56.100 -0.035 0.000 0.961 24 R CB 1.233 31.543 30.300 0.016 0.000 1.231 24 R HN 0.803 nan 8.270 nan 0.000 0.465 25 R N 0.762 121.144 120.500 -0.197 0.000 2.521 25 R HA 0.306 4.646 4.340 -0.000 0.000 0.295 25 R C -0.718 175.530 176.300 -0.087 0.000 1.183 25 R CA -0.735 55.211 56.100 -0.257 0.000 0.957 25 R CB 0.803 30.726 30.300 -0.628 0.000 1.171 25 R HN 0.588 nan 8.270 nan 0.000 0.494 26 C N 4.017 123.343 119.300 0.045 0.000 2.563 26 C HA 0.005 4.465 4.460 -0.000 0.000 0.411 26 C C 1.237 176.363 174.990 0.227 0.000 1.386 26 C CA 0.397 59.502 59.018 0.145 0.000 1.703 26 C CB -0.225 27.588 27.740 0.122 0.000 2.596 26 C HN 1.039 nan 8.230 nan 0.000 0.605 27 D N 4.827 125.412 120.400 0.308 0.000 2.559 27 D HA 0.081 4.721 4.640 -0.000 0.000 0.234 27 D C 0.779 177.163 176.300 0.139 0.000 1.226 27 D CA -0.222 53.963 54.000 0.308 0.000 0.830 27 D CB -0.874 40.105 40.800 0.297 0.000 1.028 27 D HN 0.776 nan 8.370 nan 0.000 0.492 28 C N 0.002 119.380 119.300 0.130 0.000 2.705 28 C HA 0.366 4.826 4.460 -0.000 0.000 0.365 28 C C 2.576 177.611 174.990 0.075 0.000 1.353 28 C CA 0.071 59.157 59.018 0.113 0.000 2.339 28 C CB 0.504 28.346 27.740 0.170 0.000 2.576 28 C HN 0.329 nan 8.230 nan 0.000 0.716 29 S N 0.722 116.458 115.700 0.061 0.000 2.402 29 S HA -0.259 4.211 4.470 -0.000 0.000 0.233 29 S C 1.368 175.972 174.600 0.006 0.000 1.030 29 S CA 1.902 60.112 58.200 0.017 0.000 1.003 29 S CB -0.778 62.422 63.200 0.001 0.000 0.813 29 S HN 0.983 nan 8.310 nan 0.000 0.477 30 F N 1.697 121.561 119.950 -0.143 0.000 2.123 30 F HA 0.123 4.650 4.527 -0.000 0.000 0.289 30 F C 2.534 178.237 175.800 -0.162 0.000 1.099 30 F CA 0.420 58.292 58.000 -0.214 0.000 1.234 30 F CB -1.013 37.793 39.000 -0.324 0.000 1.034 30 F HN 0.280 nan 8.300 nan 0.000 0.479 31 C N 2.231 121.367 119.300 -0.274 0.000 2.403 31 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 31 C C 2.873 177.708 174.990 -0.258 0.000 1.248 31 C CA 1.477 60.270 59.018 -0.375 0.000 1.762 31 C CB -1.661 26.019 27.740 -0.101 0.000 2.014 31 C HN 0.576 nan 8.230 nan 0.000 0.486 32 R N 1.109 121.551 120.500 -0.097 0.000 2.148 32 R HA -0.067 4.273 4.340 -0.000 0.000 0.227 32 R C 2.031 178.277 176.300 -0.090 0.000 1.103 32 R CA 1.326 57.432 56.100 0.011 0.000 0.983 32 R CB -0.489 29.846 30.300 0.057 0.000 0.874 32 R HN 0.487 nan 8.270 nan 0.000 0.451 33 R N 0.303 120.676 120.500 -0.212 0.000 2.153 33 R HA 0.084 4.424 4.340 -0.000 0.000 0.218 33 R C 2.321 178.443 176.300 -0.297 0.000 1.072 33 R CA 0.980 56.941 56.100 -0.232 0.000 0.990 33 R CB -0.102 30.047 30.300 -0.251 0.000 0.889 33 R HN 0.254 nan 8.270 nan 0.000 0.452 34 R N -0.351 119.881 120.500 -0.447 0.000 2.066 34 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 34 R C 1.305 177.481 176.300 -0.208 0.000 1.131 34 R CA 1.252 57.098 56.100 -0.423 0.000 0.955 34 R CB -0.135 29.773 30.300 -0.654 0.000 0.851 34 R HN 0.420 nan 8.270 nan 0.000 0.432 35 G N -0.405 108.293 108.800 -0.170 0.000 2.155 35 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 35 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 35 G C 0.055 174.914 174.900 -0.069 0.000 0.983 35 G CA 0.334 45.383 45.100 -0.085 0.000 0.676 35 G HN 0.615 nan 8.290 nan 0.000 0.528 36 A N -0.723 122.073 122.820 -0.039 0.000 2.252 36 A HA 0.837 5.157 4.320 -0.000 0.000 0.305 36 A C 0.317 177.912 177.584 0.018 0.000 1.097 36 A CA -0.493 51.578 52.037 0.057 0.000 0.849 36 A CB 0.749 19.922 19.000 0.288 0.000 1.142 36 A HN 0.698 nan 8.150 nan 0.000 0.499 37 I N 0.721 121.316 120.570 0.042 0.000 2.359 37 I HA 0.517 4.687 4.170 -0.000 0.000 0.294 37 I C 0.465 176.656 176.117 0.124 0.000 0.987 37 I CA -0.143 61.169 61.300 0.020 0.000 1.225 37 I CB 1.675 39.670 38.000 -0.008 0.000 1.366 37 I HN 0.676 nan 8.210 nan 0.000 0.466 38 A N 5.098 128.004 122.820 0.143 0.000 2.355 38 A HA 0.936 5.256 4.320 -0.000 0.000 0.324 38 A C -0.686 177.000 177.584 0.170 0.000 1.117 38 A CA -0.522 51.646 52.037 0.218 0.000 0.785 38 A CB 1.540 20.742 19.000 0.337 0.000 1.254 38 A HN 0.780 nan 8.150 nan 0.000 0.453 39 A N 0.931 123.844 122.820 0.154 0.000 2.374 39 A HA 0.784 5.104 4.320 -0.000 0.000 0.317 39 A C 0.129 177.754 177.584 0.069 0.000 1.094 39 A CA -0.463 51.622 52.037 0.079 0.000 0.765 39 A CB 0.839 19.838 19.000 -0.002 0.000 1.268 39 A HN 0.816 nan 8.150 nan 0.000 0.438 40 T N 1.126 115.701 114.554 0.036 0.000 2.904 40 T HA 0.622 4.972 4.350 -0.000 0.000 0.290 40 T C 0.078 174.788 174.700 0.018 0.000 1.018 40 T CA 0.623 62.749 62.100 0.043 0.000 1.075 40 T CB 1.180 70.067 68.868 0.032 0.000 0.986 40 T HN 1.613 nan 8.240 nan 0.000 0.523 41 A N 2.381 125.235 122.820 0.058 0.000 2.513 41 A HA 0.567 4.887 4.320 -0.000 0.000 0.296 41 A C -0.391 177.254 177.584 0.102 0.000 1.052 41 A CA -0.940 51.133 52.037 0.060 0.000 0.714 41 A CB 1.113 20.149 19.000 0.060 0.000 1.279 41 A HN 0.764 nan 8.150 nan 0.000 0.397 42 R N 1.552 122.085 120.500 0.055 0.000 2.643 42 R HA 0.252 4.592 4.340 -0.000 0.000 0.270 42 R C 0.951 177.303 176.300 0.087 0.000 1.061 42 R CA -0.338 55.781 56.100 0.031 0.000 1.107 42 R CB 0.401 30.704 30.300 0.005 0.000 0.999 42 R HN 0.746 nan 8.270 nan 0.000 0.460 43 L N 1.256 122.458 121.223 -0.035 0.000 2.013 43 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 43 L C 2.335 179.283 176.870 0.130 0.000 1.073 43 L CA 2.011 56.825 54.840 -0.043 0.000 0.753 43 L CB -0.655 41.281 42.059 -0.205 0.000 0.890 43 L HN 0.761 nan 8.230 nan 0.000 0.432 44 S N -2.012 113.717 115.700 0.048 0.000 2.547 44 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 44 S C 1.145 175.767 174.600 0.037 0.000 0.980 44 S CA 0.803 59.026 58.200 0.038 0.000 0.941 44 S CB -0.236 62.970 63.200 0.010 0.000 0.763 44 S HN 0.388 nan 8.310 nan 0.000 0.532 45 D N 0.845 121.277 120.400 0.054 0.000 2.368 45 D HA 0.336 4.976 4.640 -0.000 0.000 0.218 45 D C -0.270 176.031 176.300 0.002 0.000 1.112 45 D CA 0.063 54.076 54.000 0.021 0.000 0.834 45 D CB 0.653 41.460 40.800 0.011 0.000 0.953 45 D HN 0.414 nan 8.370 nan 0.000 0.505 46 L N 1.137 122.371 121.223 0.019 0.000 2.476 46 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 46 L C -1.436 175.334 176.870 -0.166 0.000 0.965 46 L CA -0.696 54.070 54.840 -0.122 0.000 0.845 46 L CB 1.527 43.430 42.059 -0.260 0.000 1.259 46 L HN -0.159 nan 8.230 nan 0.000 0.403 47 R N 3.768 124.148 120.500 -0.199 0.000 2.673 47 R HA 0.659 4.999 4.340 -0.000 0.000 0.281 47 R C -1.881 174.283 176.300 -0.226 0.000 0.991 47 R CA -0.892 55.097 56.100 -0.184 0.000 0.896 47 R CB 1.905 32.144 30.300 -0.100 0.000 1.201 47 R HN 0.307 nan 8.270 nan 0.000 0.457 48 V N 4.105 123.875 119.914 -0.239 0.000 2.439 48 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 48 V C 1.120 177.132 176.094 -0.137 0.000 1.040 48 V CA -0.175 61.997 62.300 -0.213 0.000 1.002 48 V CB 1.283 32.972 31.823 -0.223 0.000 1.000 48 V HN 0.763 nan 8.190 nan 0.000 0.477 49 V N 4.972 124.817 119.914 -0.115 0.000 2.951 49 V HA 0.131 4.251 4.120 -0.000 0.000 0.255 49 V C 0.930 176.986 176.094 -0.064 0.000 1.088 49 V CA 1.020 63.272 62.300 -0.081 0.000 1.109 49 V CB -0.432 31.349 31.823 -0.071 0.000 0.724 49 V HN 0.864 nan 8.190 nan 0.000 0.471 50 R N -0.945 119.516 120.500 -0.064 0.000 2.566 50 R HA 0.485 4.825 4.340 -0.000 0.000 0.271 50 R C 0.327 176.602 176.300 -0.041 0.000 1.071 50 R CA 0.210 56.283 56.100 -0.046 0.000 0.915 50 R CB 1.605 31.883 30.300 -0.036 0.000 1.228 50 R HN 0.299 nan 8.270 nan 0.000 0.449 51 G N 2.151 110.933 108.800 -0.030 0.000 2.221 51 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 51 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 51 G C 0.703 175.587 174.900 -0.028 0.000 1.041 51 G CA 0.569 45.658 45.100 -0.018 0.000 0.807 51 G HN 0.896 nan 8.290 nan 0.000 0.502 52 A N 0.209 122.996 122.820 -0.055 0.000 2.019 52 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 52 A C 2.233 179.787 177.584 -0.050 0.000 1.164 52 A CA 2.043 54.024 52.037 -0.093 0.000 0.644 52 A CB -0.155 18.768 19.000 -0.128 0.000 0.805 52 A HN 0.921 nan 8.150 nan 0.000 0.449 53 E N 0.243 120.434 120.200 -0.015 0.000 2.347 53 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 53 E C 0.997 177.618 176.600 0.035 0.000 1.008 53 E CA 0.910 57.320 56.400 0.017 0.000 0.852 53 E CB -0.726 28.983 29.700 0.015 0.000 0.783 53 E HN 0.651 nan 8.360 nan 0.000 0.505 54 N N 0.754 119.473 118.700 0.031 0.000 2.313 54 N HA 0.088 4.828 4.740 -0.000 0.000 0.207 54 N C -0.420 175.131 175.510 0.068 0.000 1.141 54 N CA -0.086 52.994 53.050 0.049 0.000 0.830 54 N CB 0.197 38.711 38.487 0.045 0.000 1.008 54 N HN 0.148 nan 8.380 nan 0.000 0.481 55 L N 0.699 121.967 121.223 0.074 0.000 2.322 55 L HA 0.334 4.674 4.340 -0.000 0.000 0.279 55 L C 0.106 177.030 176.870 0.089 0.000 1.036 55 L CA -0.452 54.456 54.840 0.114 0.000 0.807 55 L CB 1.887 44.039 42.059 0.155 0.000 1.226 55 L HN -0.133 nan 8.230 nan 0.000 0.433 56 T N 3.511 117.958 114.554 -0.178 0.000 2.795 56 T HA 0.432 4.782 4.350 -0.000 0.000 0.282 56 T C -0.521 173.909 174.700 -0.450 0.000 0.980 56 T CA -0.364 61.481 62.100 -0.425 0.000 1.012 56 T CB 1.469 69.782 68.868 -0.925 0.000 0.936 56 T HN 0.230 nan 8.240 nan 0.000 0.457 57 L N 4.604 125.649 121.223 -0.296 0.000 2.275 57 L HA 0.619 4.959 4.340 -0.000 0.000 0.288 57 L C -1.335 175.412 176.870 -0.206 0.000 1.046 57 L CA -0.672 53.868 54.840 -0.499 0.000 0.805 57 L CB 0.512 42.140 42.059 -0.718 0.000 1.193 57 L HN 0.639 nan 8.230 nan 0.000 0.426 58 Y N 4.376 124.524 120.300 -0.254 0.000 2.376 58 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 58 Y C -0.976 174.880 175.900 -0.074 0.000 0.965 58 Y CA -0.574 57.506 58.100 -0.034 0.000 1.078 58 Y CB 1.394 39.984 38.460 0.216 0.000 1.193 58 Y HN 0.733 nan 8.280 nan 0.000 0.452 59 Q N 6.175 125.617 119.800 -0.597 0.000 2.389 59 Q HA 0.601 4.941 4.340 -0.000 0.000 0.277 59 Q C -1.684 173.962 176.000 -0.590 0.000 1.082 59 Q CA -0.908 54.529 55.803 -0.611 0.000 0.810 59 Q CB 3.108 31.599 28.738 -0.412 0.000 1.374 59 Q HN 0.688 nan 8.270 nan 0.000 0.422 60 F N -1.721 117.881 119.950 -0.581 0.000 2.789 60 F HA 0.791 5.318 4.527 -0.000 0.000 0.319 60 F C 0.597 176.260 175.800 -0.228 0.000 1.168 60 F CA -0.122 57.641 58.000 -0.396 0.000 0.934 60 F CB 0.206 38.940 39.000 -0.443 0.000 1.375 60 F HN 0.742 nan 8.300 nan 0.000 0.480 61 G N 1.106 109.952 108.800 0.077 0.000 2.660 61 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.321 61 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.321 61 G C 1.027 175.851 174.900 -0.128 0.000 1.246 61 G CA 2.150 47.246 45.100 -0.005 0.000 1.000 61 G HN 1.873 nan 8.290 nan 0.000 0.550 62 T N -1.091 113.356 114.554 -0.179 0.000 2.929 62 T HA 0.073 4.423 4.350 -0.000 0.000 0.271 62 T C 1.339 175.921 174.700 -0.197 0.000 1.085 62 T CA 1.621 63.628 62.100 -0.156 0.000 1.125 62 T CB -0.226 68.556 68.868 -0.143 0.000 0.874 62 T HN 1.326 nan 8.240 nan 0.000 0.494 63 R N 0.151 120.470 120.500 -0.302 0.000 3.422 63 R HA -0.152 4.188 4.340 -0.000 0.000 0.267 63 R C 0.415 176.556 176.300 -0.265 0.000 1.074 63 R CA 0.833 56.748 56.100 -0.309 0.000 0.718 63 R CB -2.655 27.518 30.300 -0.211 0.000 1.157 63 R HN 0.506 nan 8.270 nan 0.000 0.440 64 T N -1.307 113.078 114.554 -0.282 0.000 3.038 64 T HA 0.236 4.586 4.350 -0.000 0.000 0.244 64 T C 0.858 175.405 174.700 -0.254 0.000 1.016 64 T CA 0.625 62.596 62.100 -0.215 0.000 1.098 64 T CB 0.425 69.195 68.868 -0.162 0.000 0.954 64 T HN 0.496 nan 8.240 nan 0.000 0.469 65 A N 1.988 124.593 122.820 -0.358 0.000 2.388 65 A HA 0.521 4.841 4.320 -0.000 0.000 0.257 65 A C -0.154 177.060 177.584 -0.616 0.000 1.095 65 A CA -0.204 51.575 52.037 -0.430 0.000 0.791 65 A CB 0.246 18.970 19.000 -0.461 0.000 1.029 65 A HN 0.286 nan 8.150 nan 0.000 0.489 66 K N 2.710 122.812 120.400 -0.497 0.000 2.389 66 K HA 0.325 4.645 4.320 -0.000 0.000 0.261 66 K C -1.269 175.033 176.600 -0.497 0.000 1.014 66 K CA -0.502 55.465 56.287 -0.533 0.000 0.920 66 K CB 0.896 33.237 32.500 -0.265 0.000 1.149 66 K HN 0.763 nan 8.250 nan 0.000 0.444 67 H N 2.111 121.041 119.070 -0.233 0.000 2.488 67 H HA 0.218 4.774 4.556 -0.000 0.000 0.322 67 H C -0.779 174.500 175.328 -0.083 0.000 1.078 67 H CA -0.519 55.574 56.048 0.075 0.000 1.260 67 H CB 0.599 30.525 29.762 0.274 0.000 1.425 67 H HN 0.430 nan 8.280 nan 0.000 0.471 68 W N 4.077 125.563 121.300 0.310 0.000 2.689 68 W HA 0.459 5.119 4.660 -0.000 0.000 0.340 68 W C -0.579 176.134 176.519 0.322 0.000 1.060 68 W CA -0.919 56.494 57.345 0.114 0.000 1.218 68 W CB 1.131 30.499 29.460 -0.154 0.000 1.410 68 W HN 0.439 nan 8.180 nan 0.000 0.528 69 F N 0.208 120.423 119.950 0.441 0.000 2.641 69 F HA 0.517 5.044 4.527 -0.000 0.000 0.308 69 F C -0.882 175.065 175.800 0.245 0.000 1.105 69 F CA -2.283 55.912 58.000 0.326 0.000 0.964 69 F CB 0.040 39.210 39.000 0.284 0.000 1.294 69 F HN 0.389 nan 8.300 nan 0.000 0.442 70 C N 5.425 124.991 119.300 0.444 0.000 2.651 70 C HA 0.255 4.714 4.460 -0.000 0.000 0.410 70 C C 2.116 177.330 174.990 0.373 0.000 1.372 70 C CA -0.023 59.174 59.018 0.297 0.000 1.707 70 C CB -0.498 27.374 27.740 0.220 0.000 2.501 70 C HN 1.035 nan 8.230 nan 0.000 0.598 71 R N 3.453 124.104 120.500 0.253 0.000 2.285 71 R HA -0.056 4.284 4.340 -0.000 0.000 0.213 71 R C 1.055 177.475 176.300 0.200 0.000 1.068 71 R CA 1.734 57.990 56.100 0.260 0.000 1.004 71 R CB -0.605 29.784 30.300 0.148 0.000 0.873 71 R HN 0.752 nan 8.270 nan 0.000 0.467 72 T N 0.825 115.478 114.554 0.166 0.000 2.904 72 T HA -0.046 4.304 4.350 -0.000 0.000 0.243 72 T C 1.982 176.755 174.700 0.122 0.000 1.024 72 T CA 1.057 63.230 62.100 0.122 0.000 1.158 72 T CB -0.111 68.814 68.868 0.096 0.000 0.867 72 T HN 0.628 nan 8.240 nan 0.000 0.429 73 C N 1.375 120.759 119.300 0.140 0.000 2.791 73 C HA 0.684 5.144 4.460 -0.000 0.000 0.270 73 C C 2.175 177.230 174.990 0.108 0.000 1.257 73 C CA -0.526 58.570 59.018 0.131 0.000 1.699 73 C CB -1.078 26.766 27.740 0.174 0.000 1.904 73 C HN 0.746 nan 8.230 nan 0.000 0.603 74 G N 1.514 110.401 108.800 0.144 0.000 2.196 74 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.268 74 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.268 74 G C -0.121 174.830 174.900 0.085 0.000 0.975 74 G CA 0.440 45.581 45.100 0.069 0.000 0.648 74 G HN 0.590 nan 8.290 nan 0.000 0.538 75 I N 0.973 121.642 120.570 0.164 0.000 2.598 75 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 75 I C 0.908 177.200 176.117 0.292 0.000 1.140 75 I CA -1.416 59.989 61.300 0.176 0.000 1.420 75 I CB -0.444 37.646 38.000 0.149 0.000 1.387 75 I HN 0.236 nan 8.210 nan 0.000 0.553 76 Y N 7.381 127.777 120.300 0.160 0.000 2.496 76 Y HA 0.141 4.691 4.550 -0.000 0.000 0.334 76 Y C 1.293 177.337 175.900 0.240 0.000 1.080 76 Y CA -0.198 58.044 58.100 0.238 0.000 1.355 76 Y CB 0.866 39.413 38.460 0.145 0.000 1.193 76 Y HN 0.768 nan 8.280 nan 0.000 0.523 77 T N 2.285 116.873 114.554 0.056 0.000 2.980 77 T HA 0.158 4.508 4.350 -0.000 0.000 0.239 77 T C 0.142 174.755 174.700 -0.145 0.000 1.011 77 T CA 1.100 63.172 62.100 -0.046 0.000 1.171 77 T CB -0.263 68.745 68.868 0.233 0.000 0.873 77 T HN 0.842 nan 8.240 nan 0.000 0.431 78 H N 0.399 119.497 119.070 0.047 0.000 2.967 78 H HA 0.543 5.099 4.556 -0.000 0.000 0.318 78 H C -1.484 174.375 175.328 0.885 0.000 1.375 78 H CA -0.932 55.306 56.048 0.316 0.000 1.132 78 H CB 0.780 30.558 29.762 0.026 0.000 1.848 78 H HN 0.642 nan 8.280 nan 0.000 0.524 79 H N -0.347 119.134 119.070 0.685 0.000 3.016 79 H HA 0.318 4.874 4.556 -0.000 0.000 0.362 79 H C -1.303 174.380 175.328 0.592 0.000 1.233 79 H CA -0.808 55.609 56.048 0.615 0.000 1.124 79 H CB 2.094 32.302 29.762 0.744 0.000 1.850 79 H HN 0.685 nan 8.280 nan 0.000 0.549 80 Q N 2.553 122.533 119.800 0.300 0.000 2.406 80 Q HA 0.246 4.586 4.340 -0.000 0.000 0.242 80 Q C -0.438 175.529 176.000 -0.056 0.000 1.036 80 Q CA -0.696 55.158 55.803 0.086 0.000 0.904 80 Q CB 0.505 29.282 28.738 0.065 0.000 1.244 80 Q HN 0.490 nan 8.270 nan 0.000 0.478 81 R N 2.414 122.830 120.500 -0.140 0.000 2.481 81 R HA -0.127 4.213 4.340 -0.000 0.000 0.291 81 R C 1.211 177.512 176.300 0.001 0.000 0.934 81 R CA 0.110 56.206 56.100 -0.008 0.000 1.116 81 R CB 0.400 30.694 30.300 -0.009 0.000 0.895 81 R HN 0.562 nan 8.270 nan 0.000 0.410 82 R N 2.519 123.047 120.500 0.046 0.000 2.148 82 R HA -0.125 4.215 4.340 -0.000 0.000 0.227 82 R C 1.680 177.971 176.300 -0.015 0.000 1.103 82 R CA 2.133 58.215 56.100 -0.029 0.000 0.983 82 R CB -0.100 30.174 30.300 -0.044 0.000 0.874 82 R HN 0.763 nan 8.270 nan 0.000 0.451 83 S N -0.175 115.540 115.700 0.025 0.000 2.357 83 S HA -0.081 4.389 4.470 -0.000 0.000 0.221 83 S C 0.874 175.472 174.600 -0.003 0.000 1.031 83 S CA 0.677 58.888 58.200 0.019 0.000 0.982 83 S CB -0.123 63.105 63.200 0.047 0.000 0.853 83 S HN 0.258 nan 8.310 nan 0.000 0.458 84 N N 1.693 120.386 118.700 -0.012 0.000 2.623 84 N HA 0.487 5.227 4.740 -0.000 0.000 0.256 84 N C -2.736 172.732 175.510 -0.070 0.000 1.045 84 N CA -2.312 50.718 53.050 -0.034 0.000 0.863 84 N CB 1.770 40.242 38.487 -0.024 0.000 1.182 84 N HN -0.089 nan 8.380 nan 0.000 0.523 85 P HA -0.092 nan 4.420 nan 0.000 0.224 85 P C 0.355 177.560 177.300 -0.158 0.000 1.142 85 P CA 1.023 64.055 63.100 -0.114 0.000 0.778 85 P CB 0.407 32.053 31.700 -0.089 0.000 0.764 86 E N -0.603 119.519 120.200 -0.131 0.000 2.478 86 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 86 E C 0.375 176.870 176.600 -0.174 0.000 1.045 86 E CA 0.495 56.809 56.400 -0.142 0.000 0.868 86 E CB 0.136 29.785 29.700 -0.084 0.000 0.885 86 E HN 0.498 nan 8.360 nan 0.000 0.505 87 E N -0.037 120.061 120.200 -0.169 0.000 2.221 87 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 87 E C -0.998 175.501 176.600 -0.169 0.000 0.933 87 E CA -0.702 55.623 56.400 -0.126 0.000 0.809 87 E CB 1.505 31.179 29.700 -0.043 0.000 1.190 87 E HN -0.096 nan 8.360 nan 0.000 0.406 88 Y N -0.373 119.915 120.300 -0.020 0.000 2.446 88 Y HA 0.492 5.042 4.550 -0.000 0.000 0.338 88 Y C 0.566 176.440 175.900 -0.044 0.000 1.055 88 Y CA -0.766 57.324 58.100 -0.016 0.000 1.101 88 Y CB 2.237 40.729 38.460 0.054 0.000 1.221 88 Y HN 0.581 nan 8.280 nan 0.000 0.460 89 G N 1.852 110.700 108.800 0.080 0.000 2.384 89 G HA2 0.545 4.505 3.960 -0.000 0.000 0.316 89 G HA3 0.545 4.505 3.960 -0.000 0.000 0.316 89 G C -1.629 173.524 174.900 0.423 0.000 1.160 89 G CA -0.473 44.750 45.100 0.205 0.000 0.936 89 G HN 0.421 nan 8.290 nan 0.000 0.455 90 V N 3.166 123.242 119.914 0.270 0.000 2.513 90 V HA 0.296 4.416 4.120 -0.000 0.000 0.299 90 V C 0.079 176.222 176.094 0.082 0.000 1.035 90 V CA -1.400 60.979 62.300 0.132 0.000 0.889 90 V CB 1.753 33.595 31.823 0.031 0.000 0.988 90 V HN 0.742 nan 8.190 nan 0.000 0.440 91 N N 3.230 121.848 118.700 -0.135 0.000 2.416 91 N HA 0.018 4.758 4.740 -0.000 0.000 0.265 91 N C 1.113 176.628 175.510 0.007 0.000 1.195 91 N CA 0.158 53.136 53.050 -0.120 0.000 0.943 91 N CB 1.777 40.028 38.487 -0.392 0.000 1.115 91 N HN 0.646 nan 8.380 nan 0.000 0.481 92 V N 2.981 122.952 119.914 0.095 0.000 2.594 92 V HA -0.124 3.996 4.120 -0.000 0.000 0.253 92 V C 1.949 178.089 176.094 0.077 0.000 1.069 92 V CA 1.890 64.283 62.300 0.155 0.000 1.082 92 V CB -1.149 30.799 31.823 0.209 0.000 0.680 92 V HN 0.598 nan 8.190 nan 0.000 0.469 93 A N 1.328 124.169 122.820 0.035 0.000 2.121 93 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 93 A C 2.083 179.678 177.584 0.018 0.000 1.154 93 A CA 1.592 53.639 52.037 0.015 0.000 0.679 93 A CB -0.725 18.283 19.000 0.013 0.000 0.795 93 A HN 0.942 nan 8.150 nan 0.000 0.458 94 I N -3.350 117.227 120.570 0.012 0.000 3.728 94 I HA 0.270 4.440 4.170 -0.000 0.000 0.307 94 I C -0.076 176.050 176.117 0.015 0.000 1.276 94 I CA -0.140 61.166 61.300 0.010 0.000 1.285 94 I CB -0.062 37.930 38.000 -0.014 0.000 1.038 94 I HN -0.031 nan 8.210 nan 0.000 0.445 95 L N 3.032 124.276 121.223 0.035 0.000 2.361 95 L HA 0.219 4.559 4.340 -0.000 0.000 0.278 95 L C 0.576 177.469 176.870 0.039 0.000 1.113 95 L CA -0.030 54.840 54.840 0.051 0.000 0.849 95 L CB 0.413 42.549 42.059 0.128 0.000 1.155 95 L HN 0.292 nan 8.230 nan 0.000 0.452 96 E N 3.013 123.227 120.200 0.025 0.000 2.694 96 E HA 0.006 4.356 4.350 -0.000 0.000 0.250 96 E C 1.138 177.747 176.600 0.016 0.000 0.963 96 E CA 0.963 57.372 56.400 0.015 0.000 0.949 96 E CB 0.224 29.929 29.700 0.008 0.000 0.911 96 E HN 0.839 nan 8.360 nan 0.000 0.500 97 G N 2.750 111.551 108.800 0.003 0.000 2.157 97 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 97 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 97 G C -0.058 174.821 174.900 -0.035 0.000 0.979 97 G CA 0.086 45.180 45.100 -0.010 0.000 0.650 97 G HN 0.518 nan 8.290 nan 0.000 0.529 98 V N 1.621 121.512 119.914 -0.039 0.000 2.334 98 V HA 0.492 4.612 4.120 -0.000 0.000 0.281 98 V C -0.005 176.038 176.094 -0.086 0.000 1.016 98 V CA -1.122 61.117 62.300 -0.101 0.000 0.832 98 V CB 1.596 33.349 31.823 -0.117 0.000 0.999 98 V HN 0.360 nan 8.190 nan 0.000 0.439 99 N N 8.056 126.696 118.700 -0.100 0.000 2.485 99 N HA 0.301 5.041 4.740 -0.000 0.000 0.243 99 N C -1.189 174.264 175.510 -0.095 0.000 0.987 99 N CA -2.008 50.998 53.050 -0.073 0.000 0.940 99 N CB 2.257 40.709 38.487 -0.058 0.000 1.122 99 N HN 0.274 nan 8.380 nan 0.000 0.509 100 P HA -0.235 nan 4.420 nan 0.000 0.218 100 P C 1.210 178.465 177.300 -0.074 0.000 1.147 100 P CA 0.978 64.031 63.100 -0.078 0.000 0.827 100 P CB 0.438 32.109 31.700 -0.047 0.000 0.778 101 R N 0.698 121.161 120.500 -0.061 0.000 2.091 101 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 101 R C 1.447 177.713 176.300 -0.057 0.000 1.136 101 R CA 1.856 57.927 56.100 -0.049 0.000 0.959 101 R CB -0.604 29.673 30.300 -0.038 0.000 0.856 101 R HN 0.085 nan 8.270 nan 0.000 0.437 102 D N 0.694 121.049 120.400 -0.076 0.000 2.350 102 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 102 D C 1.654 177.899 176.300 -0.092 0.000 0.968 102 D CA 0.618 54.570 54.000 -0.081 0.000 0.894 102 D CB 0.043 40.785 40.800 -0.096 0.000 0.909 102 D HN 0.337 nan 8.370 nan 0.000 0.520 103 L N 0.062 121.222 121.223 -0.105 0.000 2.599 103 L HA 0.116 4.456 4.340 -0.000 0.000 0.230 103 L C 1.372 178.212 176.870 -0.050 0.000 1.141 103 L CA 0.079 54.862 54.840 -0.095 0.000 0.877 103 L CB -0.486 41.510 42.059 -0.105 0.000 1.009 103 L HN 0.040 nan 8.230 nan 0.000 0.447 104 G N 0.875 109.649 108.800 -0.043 0.000 2.749 104 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.242 104 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.242 104 G C -0.105 174.783 174.900 -0.021 0.000 1.364 104 G CA -0.253 44.832 45.100 -0.024 0.000 0.888 104 G HN 0.358 nan 8.290 nan 0.000 0.566 105 E N -0.196 120.001 120.200 -0.005 0.000 2.238 105 E HA 0.358 4.708 4.350 -0.000 0.000 0.264 105 E C 1.008 177.603 176.600 -0.008 0.000 1.136 105 E CA -0.115 56.287 56.400 0.003 0.000 0.929 105 E CB 0.062 29.781 29.700 0.032 0.000 1.010 105 E HN 1.000 nan 8.360 nan 0.000 0.440 106 V N 2.468 122.350 119.914 -0.053 0.000 2.716 106 V HA 0.578 4.698 4.120 -0.000 0.000 0.304 106 V C -2.210 173.823 176.094 -0.102 0.000 1.053 106 V CA -2.047 60.211 62.300 -0.071 0.000 0.984 106 V CB 0.874 32.635 31.823 -0.104 0.000 1.021 106 V HN 0.596 nan 8.190 nan 0.000 0.467 107 P HA 0.326 nan 4.420 nan 0.000 0.272 107 P C -1.129 176.134 177.300 -0.061 0.000 1.240 107 P CA -0.107 63.009 63.100 0.026 0.000 0.791 107 P CB 0.379 32.117 31.700 0.063 0.000 0.978 108 W N 0.000 121.320 121.300 0.033 0.000 2.388 108 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 108 W CA 0.000 57.364 57.345 0.032 0.000 1.226 108 W CB 0.000 29.472 29.460 0.021 0.000 1.126 108 W HN 0.000 nan 8.180 nan 0.000 0.535