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_D DATA FIRST_RESID 1 DATA SEQUENCE MKGTCHCGAV EIEVELLNGF ADARRCDCSF CRRRGAIAAT ARLSDLRVVR DATA SEQUENCE GAENLTLYQF GTRTAKHWFC RTCGIYTHHQ RRSNPEEYGV NVAILEGVNP DATA SEQUENCE RDLGEVPWT 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 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 2.218 122.610 120.400 -0.013 0.000 2.156 2 K HA 0.813 5.133 4.320 -0.000 0.000 0.271 2 K C -0.623 175.966 176.600 -0.018 0.000 0.995 2 K CA -0.277 55.995 56.287 -0.024 0.000 0.890 2 K CB 1.526 34.014 32.500 -0.020 0.000 1.073 2 K HN 0.773 nan 8.250 nan 0.000 0.454 3 G N 1.195 109.973 108.800 -0.036 0.000 2.563 3 G HA2 0.593 4.553 3.960 -0.000 0.000 0.302 3 G HA3 0.593 4.553 3.960 -0.000 0.000 0.302 3 G C -1.248 173.634 174.900 -0.030 0.000 1.301 3 G CA -0.660 44.424 45.100 -0.027 0.000 0.965 3 G HN 0.640 nan 8.290 nan 0.000 0.480 4 T N -2.170 112.377 114.554 -0.010 0.000 2.932 4 T HA 0.520 4.870 4.350 -0.000 0.000 0.318 4 T C 0.526 175.239 174.700 0.021 0.000 1.265 4 T CA -0.418 61.679 62.100 -0.006 0.000 1.036 4 T CB 0.600 69.459 68.868 -0.015 0.000 1.209 4 T HN 1.517 nan 8.240 nan 0.000 0.484 5 C N 1.585 120.906 119.300 0.035 0.000 2.640 5 C HA 0.526 4.986 4.460 -0.000 0.000 0.330 5 C C 2.003 177.043 174.990 0.084 0.000 1.416 5 C CA 0.146 59.212 59.018 0.080 0.000 2.396 5 C CB -0.755 27.045 27.740 0.099 0.000 2.330 5 C HN 1.150 nan 8.230 nan 0.000 0.704 6 H N 0.204 119.300 119.070 0.043 0.000 2.326 6 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 6 H C 2.231 177.576 175.328 0.029 0.000 1.081 6 H CA 2.913 58.981 56.048 0.033 0.000 1.334 6 H CB -0.471 29.312 29.762 0.036 0.000 1.385 6 H HN 0.907 nan 8.280 nan 0.000 0.504 7 C N -1.239 118.071 119.300 0.015 0.000 2.411 7 C HA 0.232 4.692 4.460 -0.000 0.000 0.279 7 C C 2.400 177.348 174.990 -0.070 0.000 1.288 7 C CA 0.723 59.721 59.018 -0.033 0.000 1.764 7 C CB -0.877 26.893 27.740 0.049 0.000 1.974 7 C HN 0.851 nan 8.230 nan 0.000 0.498 8 G N -0.107 108.667 108.800 -0.044 0.000 2.218 8 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.216 8 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.216 8 G C 1.155 176.044 174.900 -0.018 0.000 0.994 8 G CA 0.715 45.789 45.100 -0.042 0.000 0.637 8 G HN 1.255 nan 8.290 nan 0.000 0.505 9 A N -0.501 122.319 122.820 -0.001 0.000 1.940 9 A HA 0.424 4.744 4.320 -0.000 0.000 0.219 9 A C 1.264 178.848 177.584 0.000 0.000 1.176 9 A CA 2.067 54.107 52.037 0.005 0.000 0.631 9 A CB -0.064 18.950 19.000 0.023 0.000 0.814 9 A HN 1.177 nan 8.150 nan 0.000 0.446 10 V N 0.218 120.137 119.914 0.007 0.000 2.448 10 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 10 V C -0.371 175.713 176.094 -0.018 0.000 1.025 10 V CA -0.706 61.591 62.300 -0.004 0.000 0.859 10 V CB 1.500 33.335 31.823 0.019 0.000 0.988 10 V HN 0.507 nan 8.190 nan 0.000 0.431 11 E N 4.752 124.927 120.200 -0.043 0.000 2.293 11 E HA 0.748 5.098 4.350 -0.000 0.000 0.270 11 E C -1.340 175.204 176.600 -0.093 0.000 0.879 11 E CA -0.680 55.686 56.400 -0.056 0.000 0.756 11 E CB 2.469 32.139 29.700 -0.049 0.000 1.208 11 E HN 0.777 nan 8.360 nan 0.000 0.428 12 I N -0.477 120.026 120.570 -0.113 0.000 3.239 12 I HA 0.665 4.835 4.170 -0.000 0.000 0.314 12 I C -1.045 174.990 176.117 -0.137 0.000 1.126 12 I CA -0.905 60.291 61.300 -0.173 0.000 0.973 12 I CB 2.282 40.118 38.000 -0.273 0.000 1.252 12 I HN 0.524 nan 8.210 nan 0.000 0.463 13 E N 1.934 122.042 120.200 -0.153 0.000 2.263 13 E HA 0.673 5.023 4.350 -0.000 0.000 0.268 13 E C -2.095 174.429 176.600 -0.126 0.000 0.884 13 E CA -0.727 55.607 56.400 -0.110 0.000 0.766 13 E CB 2.993 32.641 29.700 -0.087 0.000 1.196 13 E HN 0.644 nan 8.360 nan 0.000 0.416 14 V N 3.352 123.207 119.914 -0.099 0.000 3.048 14 V HA 0.418 4.538 4.120 -0.000 0.000 0.303 14 V C -1.853 174.201 176.094 -0.066 0.000 1.214 14 V CA -0.575 61.669 62.300 -0.094 0.000 0.984 14 V CB 2.229 33.978 31.823 -0.123 0.000 1.054 14 V HN 0.679 nan 8.190 nan 0.000 0.430 15 E N 5.551 125.718 120.200 -0.055 0.000 2.145 15 E HA 0.442 4.792 4.350 -0.000 0.000 0.262 15 E C -0.680 175.882 176.600 -0.064 0.000 0.883 15 E CA -0.396 55.973 56.400 -0.052 0.000 0.748 15 E CB 1.972 31.651 29.700 -0.035 0.000 1.140 15 E HN 0.651 nan 8.360 nan 0.000 0.417 16 L N 3.070 124.230 121.223 -0.105 0.000 2.485 16 L HA -0.037 4.303 4.340 -0.000 0.000 0.275 16 L C 1.806 178.618 176.870 -0.096 0.000 1.207 16 L CA -0.251 54.505 54.840 -0.140 0.000 0.855 16 L CB 0.260 42.149 42.059 -0.283 0.000 1.114 16 L HN 0.469 nan 8.230 nan 0.000 0.485 17 L N 3.235 124.412 121.223 -0.076 0.000 1.976 17 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 17 L C 1.106 177.945 176.870 -0.053 0.000 1.071 17 L CA 1.970 56.781 54.840 -0.049 0.000 0.746 17 L CB -0.331 41.708 42.059 -0.034 0.000 0.890 17 L HN 0.796 nan 8.230 nan 0.000 0.432 18 N N -0.243 118.417 118.700 -0.067 0.000 2.723 18 N HA 0.357 5.097 4.740 -0.000 0.000 0.290 18 N C 0.251 175.714 175.510 -0.078 0.000 1.882 18 N CA 0.489 53.509 53.050 -0.052 0.000 0.851 18 N CB 0.290 38.763 38.487 -0.024 0.000 1.234 18 N HN 0.604 nan 8.380 nan 0.000 0.491 19 G N 0.955 109.675 108.800 -0.133 0.000 2.627 19 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.312 19 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.312 19 G C 0.293 174.964 174.900 -0.383 0.000 1.299 19 G CA 0.767 45.743 45.100 -0.208 0.000 0.989 19 G HN 0.362 nan 8.290 nan 0.000 0.547 20 F N 2.217 122.173 119.950 0.010 0.000 2.639 20 F HA 0.529 5.056 4.527 -0.000 0.000 0.302 20 F C 2.411 178.215 175.800 0.008 0.000 1.097 20 F CA 0.781 58.786 58.000 0.009 0.000 1.294 20 F CB 0.126 39.129 39.000 0.005 0.000 1.027 20 F HN 0.579 nan 8.300 nan 0.000 0.550 21 A N -0.064 122.824 122.820 0.114 0.000 1.908 21 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 21 A C 1.426 179.046 177.584 0.061 0.000 1.181 21 A CA 2.013 54.097 52.037 0.079 0.000 0.627 21 A CB -0.408 18.620 19.000 0.047 0.000 0.818 21 A HN 0.208 nan 8.150 nan 0.000 0.445 22 D N -0.264 120.163 120.400 0.045 0.000 2.427 22 D HA 0.414 5.054 4.640 -0.000 0.000 0.224 22 D C 0.279 176.607 176.300 0.047 0.000 1.157 22 D CA 0.427 54.451 54.000 0.039 0.000 0.828 22 D CB -0.116 40.700 40.800 0.027 0.000 0.974 22 D HN 0.421 nan 8.370 nan 0.000 0.498 23 A N 1.051 123.913 122.820 0.071 0.000 2.548 23 A HA 0.300 4.620 4.320 -0.000 0.000 0.247 23 A C 0.670 178.270 177.584 0.027 0.000 1.067 23 A CA 0.338 52.421 52.037 0.077 0.000 0.757 23 A CB 0.289 19.368 19.000 0.133 0.000 0.996 23 A HN 0.128 nan 8.150 nan 0.000 0.504 24 R N 1.221 121.731 120.500 0.016 0.000 2.947 24 R HA 0.717 5.057 4.340 -0.000 0.000 0.253 24 R C -0.798 175.446 176.300 -0.092 0.000 1.208 24 R CA -1.010 55.069 56.100 -0.036 0.000 1.012 24 R CB 1.572 31.885 30.300 0.022 0.000 1.267 24 R HN 0.690 nan 8.270 nan 0.000 0.473 25 R N 0.563 120.962 120.500 -0.169 0.000 2.539 25 R HA 0.245 4.585 4.340 -0.000 0.000 0.295 25 R C -1.078 175.254 176.300 0.053 0.000 1.138 25 R CA -0.482 55.477 56.100 -0.235 0.000 0.936 25 R CB 1.802 31.575 30.300 -0.878 0.000 1.182 25 R HN 0.589 nan 8.270 nan 0.000 0.459 26 C N 3.201 122.570 119.300 0.116 0.000 2.644 26 C HA 0.128 4.588 4.460 -0.000 0.000 0.417 26 C C 1.293 176.447 174.990 0.273 0.000 1.304 26 C CA -0.076 59.056 59.018 0.190 0.000 2.035 26 C CB 0.032 27.856 27.740 0.140 0.000 2.673 26 C HN 0.882 nan 8.230 nan 0.000 0.602 27 D N 3.623 124.190 120.400 0.278 0.000 2.501 27 D HA 0.082 4.722 4.640 -0.000 0.000 0.226 27 D C 0.759 177.104 176.300 0.075 0.000 1.198 27 D CA -0.202 53.920 54.000 0.203 0.000 0.830 27 D CB -0.987 39.857 40.800 0.072 0.000 1.014 27 D HN 0.752 nan 8.370 nan 0.000 0.496 28 C N 0.122 119.476 119.300 0.090 0.000 2.639 28 C HA 0.432 4.892 4.460 -0.000 0.000 0.360 28 C C 2.566 177.579 174.990 0.039 0.000 1.351 28 C CA 0.111 59.173 59.018 0.074 0.000 2.408 28 C CB 0.631 28.448 27.740 0.128 0.000 2.517 28 C HN 0.328 nan 8.230 nan 0.000 0.696 29 S N 1.123 116.839 115.700 0.026 0.000 2.389 29 S HA -0.298 4.172 4.470 -0.000 0.000 0.231 29 S C 1.340 175.932 174.600 -0.013 0.000 1.052 29 S CA 2.178 60.370 58.200 -0.012 0.000 1.053 29 S CB -0.850 62.332 63.200 -0.031 0.000 0.886 29 S HN 1.036 nan 8.310 nan 0.000 0.456 30 F N 1.850 121.695 119.950 -0.176 0.000 2.148 30 F HA 0.129 4.656 4.527 -0.000 0.000 0.285 30 F C 2.605 178.297 175.800 -0.179 0.000 1.092 30 F CA 0.293 58.150 58.000 -0.238 0.000 1.218 30 F CB -1.025 37.780 39.000 -0.326 0.000 1.059 30 F HN 0.311 nan 8.300 nan 0.000 0.490 31 C N 2.327 121.479 119.300 -0.246 0.000 2.391 31 C HA -0.239 4.221 4.460 -0.000 0.000 0.276 31 C C 2.854 177.694 174.990 -0.251 0.000 1.217 31 C CA 1.559 60.368 59.018 -0.347 0.000 1.766 31 C CB -1.858 25.840 27.740 -0.070 0.000 2.046 31 C HN 0.596 nan 8.230 nan 0.000 0.475 32 R N 1.347 121.784 120.500 -0.105 0.000 2.152 32 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 32 R C 2.049 178.285 176.300 -0.107 0.000 1.117 32 R CA 1.475 57.561 56.100 -0.023 0.000 0.981 32 R CB -0.486 29.808 30.300 -0.011 0.000 0.870 32 R HN 0.513 nan 8.270 nan 0.000 0.451 33 R N 0.189 120.557 120.500 -0.221 0.000 2.153 33 R HA 0.095 4.435 4.340 -0.000 0.000 0.218 33 R C 2.299 178.414 176.300 -0.308 0.000 1.072 33 R CA 0.924 56.881 56.100 -0.238 0.000 0.990 33 R CB -0.074 30.081 30.300 -0.242 0.000 0.889 33 R HN 0.245 nan 8.270 nan 0.000 0.452 34 R N -0.376 119.841 120.500 -0.472 0.000 2.090 34 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 34 R C 1.470 177.631 176.300 -0.232 0.000 1.110 34 R CA 1.119 56.937 56.100 -0.470 0.000 0.973 34 R CB -0.087 29.754 30.300 -0.765 0.000 0.869 34 R HN 0.422 nan 8.270 nan 0.000 0.440 35 G N -0.188 108.510 108.800 -0.170 0.000 2.228 35 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.270 35 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.270 35 G C 0.246 175.124 174.900 -0.038 0.000 0.976 35 G CA 0.453 45.517 45.100 -0.059 0.000 0.636 35 G HN 0.615 nan 8.290 nan 0.000 0.542 36 A N -0.270 122.541 122.820 -0.015 0.000 2.332 36 A HA 0.708 5.028 4.320 -0.000 0.000 0.258 36 A C 0.538 178.162 177.584 0.066 0.000 1.087 36 A CA -0.117 51.974 52.037 0.090 0.000 0.802 36 A CB 0.411 19.602 19.000 0.318 0.000 1.042 36 A HN 0.716 nan 8.150 nan 0.000 0.489 37 I N 0.885 121.499 120.570 0.073 0.000 2.396 37 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 37 I C 0.600 176.808 176.117 0.153 0.000 0.999 37 I CA 0.071 61.399 61.300 0.046 0.000 1.310 37 I CB 1.526 39.536 38.000 0.017 0.000 1.404 37 I HN 0.680 nan 8.210 nan 0.000 0.496 38 A N 5.087 128.001 122.820 0.157 0.000 2.386 38 A HA 0.900 5.220 4.320 -0.000 0.000 0.311 38 A C -0.736 176.936 177.584 0.146 0.000 1.068 38 A CA -0.524 51.644 52.037 0.218 0.000 0.743 38 A CB 1.551 20.761 19.000 0.349 0.000 1.258 38 A HN 0.776 nan 8.150 nan 0.000 0.429 39 A N 1.175 124.060 122.820 0.108 0.000 2.356 39 A HA 0.824 5.144 4.320 -0.000 0.000 0.323 39 A C 0.257 177.848 177.584 0.012 0.000 1.119 39 A CA -0.438 51.607 52.037 0.013 0.000 0.790 39 A CB 0.760 19.680 19.000 -0.134 0.000 1.273 39 A HN 0.813 nan 8.150 nan 0.000 0.452 40 T N 0.870 115.417 114.554 -0.012 0.000 2.882 40 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 40 T C 0.049 174.742 174.700 -0.013 0.000 1.014 40 T CA 0.587 62.690 62.100 0.004 0.000 1.049 40 T CB 1.250 70.120 68.868 0.003 0.000 1.001 40 T HN 1.627 nan 8.240 nan 0.000 0.525 41 A N 1.867 124.704 122.820 0.028 0.000 2.555 41 A HA 0.561 4.881 4.320 -0.000 0.000 0.297 41 A C -0.544 177.076 177.584 0.059 0.000 1.060 41 A CA -1.031 51.029 52.037 0.039 0.000 0.710 41 A CB 1.140 20.177 19.000 0.062 0.000 1.282 41 A HN 0.765 nan 8.150 nan 0.000 0.399 42 R N 1.853 122.369 120.500 0.026 0.000 2.643 42 R HA 0.284 4.624 4.340 -0.000 0.000 0.270 42 R C 0.692 177.002 176.300 0.018 0.000 1.061 42 R CA -0.493 55.602 56.100 -0.008 0.000 1.107 42 R CB 0.458 30.750 30.300 -0.013 0.000 0.999 42 R HN 0.714 nan 8.270 nan 0.000 0.460 43 L N 1.278 122.431 121.223 -0.118 0.000 2.081 43 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 43 L C 2.127 179.051 176.870 0.090 0.000 1.080 43 L CA 1.871 56.607 54.840 -0.174 0.000 0.754 43 L CB -0.429 41.468 42.059 -0.270 0.000 0.893 43 L HN 0.759 nan 8.230 nan 0.000 0.433 44 S N -2.745 112.974 115.700 0.032 0.000 2.603 44 S HA -0.019 4.450 4.470 -0.000 0.000 0.220 44 S C 0.801 175.421 174.600 0.034 0.000 0.967 44 S CA 0.246 58.467 58.200 0.035 0.000 0.920 44 S CB -0.013 63.191 63.200 0.006 0.000 0.773 44 S HN 0.311 nan 8.310 nan 0.000 0.529 45 D N 0.864 121.297 120.400 0.054 0.000 2.431 45 D HA 0.373 5.013 4.640 -0.000 0.000 0.213 45 D C -0.439 175.868 176.300 0.011 0.000 1.130 45 D CA -0.007 54.007 54.000 0.024 0.000 0.834 45 D CB 0.637 41.444 40.800 0.012 0.000 0.985 45 D HN 0.382 nan 8.370 nan 0.000 0.504 46 L N 0.676 121.923 121.223 0.039 0.000 2.406 46 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 46 L C -1.270 175.499 176.870 -0.168 0.000 0.980 46 L CA -0.723 54.054 54.840 -0.104 0.000 0.831 46 L CB 1.781 43.719 42.059 -0.202 0.000 1.253 46 L HN -0.250 nan 8.230 nan 0.000 0.406 47 R N 3.910 124.283 120.500 -0.212 0.000 2.628 47 R HA 0.606 4.946 4.340 -0.000 0.000 0.288 47 R C -1.733 174.412 176.300 -0.257 0.000 0.980 47 R CA -0.629 55.351 56.100 -0.201 0.000 0.891 47 R CB 2.269 32.501 30.300 -0.114 0.000 1.188 47 R HN 0.454 nan 8.270 nan 0.000 0.450 48 V N 5.372 125.124 119.914 -0.271 0.000 2.427 48 V HA 0.050 4.170 4.120 -0.000 0.000 0.268 48 V C 1.246 177.246 176.094 -0.156 0.000 1.046 48 V CA -0.133 62.019 62.300 -0.246 0.000 0.970 48 V CB 1.272 32.945 31.823 -0.250 0.000 1.001 48 V HN 0.738 nan 8.190 nan 0.000 0.476 49 V N 4.892 124.728 119.914 -0.129 0.000 2.346 49 V HA 0.063 4.183 4.120 -0.000 0.000 0.244 49 V C 1.018 177.068 176.094 -0.073 0.000 1.037 49 V CA 1.492 63.738 62.300 -0.090 0.000 1.029 49 V CB -0.292 31.485 31.823 -0.077 0.000 0.663 49 V HN 0.890 nan 8.190 nan 0.000 0.454 50 R N -2.145 118.313 120.500 -0.071 0.000 2.734 50 R HA 0.499 4.839 4.340 -0.000 0.000 0.271 50 R C 0.426 176.695 176.300 -0.051 0.000 1.021 50 R CA 0.143 56.211 56.100 -0.054 0.000 0.893 50 R CB 1.626 31.901 30.300 -0.041 0.000 1.244 50 R HN 0.324 nan 8.270 nan 0.000 0.464 51 G N 0.597 109.374 108.800 -0.038 0.000 2.153 51 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 51 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 51 G C 0.696 175.573 174.900 -0.038 0.000 0.994 51 G CA 0.697 45.780 45.100 -0.029 0.000 0.698 51 G HN 0.850 nan 8.290 nan 0.000 0.521 52 A N 0.319 123.104 122.820 -0.057 0.000 2.070 52 A HA 0.114 4.434 4.320 -0.000 0.000 0.220 52 A C 2.135 179.690 177.584 -0.049 0.000 1.159 52 A CA 2.119 54.109 52.037 -0.079 0.000 0.656 52 A CB -0.158 18.783 19.000 -0.098 0.000 0.800 52 A HN 0.942 nan 8.150 nan 0.000 0.453 53 E N -0.104 120.079 120.200 -0.028 0.000 2.478 53 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 53 E C 0.857 177.455 176.600 -0.003 0.000 1.045 53 E CA 0.561 56.954 56.400 -0.010 0.000 0.868 53 E CB -0.651 29.045 29.700 -0.006 0.000 0.885 53 E HN 0.638 nan 8.360 nan 0.000 0.505 54 N N 0.580 119.277 118.700 -0.006 0.000 2.203 54 N HA 0.129 4.869 4.740 -0.000 0.000 0.207 54 N C -0.363 175.145 175.510 -0.004 0.000 1.130 54 N CA -0.120 52.933 53.050 0.004 0.000 0.861 54 N CB 0.464 38.958 38.487 0.013 0.000 1.005 54 N HN 0.139 nan 8.380 nan 0.000 0.507 55 L N 1.292 122.506 121.223 -0.015 0.000 2.289 55 L HA 0.292 4.632 4.340 -0.000 0.000 0.285 55 L C 0.049 176.885 176.870 -0.057 0.000 1.049 55 L CA -0.202 54.624 54.840 -0.023 0.000 0.804 55 L CB 1.746 43.809 42.059 0.006 0.000 1.195 55 L HN -0.131 nan 8.230 nan 0.000 0.428 56 T N 4.007 118.375 114.554 -0.309 0.000 2.837 56 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 56 T C -0.366 174.175 174.700 -0.265 0.000 0.984 56 T CA -0.367 61.492 62.100 -0.400 0.000 1.049 56 T CB 1.448 69.827 68.868 -0.815 0.000 0.947 56 T HN 0.221 nan 8.240 nan 0.000 0.472 57 L N 4.031 125.244 121.223 -0.017 0.000 2.343 57 L HA 0.704 5.044 4.340 -0.000 0.000 0.275 57 L C -1.349 175.574 176.870 0.089 0.000 1.056 57 L CA -0.697 54.123 54.840 -0.034 0.000 0.804 57 L CB 0.838 42.905 42.059 0.013 0.000 1.203 57 L HN 0.668 nan 8.230 nan 0.000 0.440 58 Y N 3.284 123.539 120.300 -0.076 0.000 2.396 58 Y HA 0.578 5.128 4.550 -0.000 0.000 0.332 58 Y C -1.285 174.591 175.900 -0.040 0.000 1.034 58 Y CA -0.564 57.565 58.100 0.049 0.000 1.057 58 Y CB 1.451 40.060 38.460 0.248 0.000 1.220 58 Y HN 0.766 nan 8.280 nan 0.000 0.440 59 Q N 5.771 125.189 119.800 -0.637 0.000 2.423 59 Q HA 0.720 5.060 4.340 -0.000 0.000 0.278 59 Q C -1.679 173.924 176.000 -0.661 0.000 1.097 59 Q CA -0.999 54.405 55.803 -0.666 0.000 0.809 59 Q CB 3.243 31.724 28.738 -0.429 0.000 1.391 59 Q HN 0.624 nan 8.270 nan 0.000 0.428 60 F N -2.165 117.455 119.950 -0.550 0.000 2.817 60 F HA 0.774 5.301 4.527 -0.000 0.000 0.317 60 F C 0.407 176.069 175.800 -0.229 0.000 1.168 60 F CA -0.121 57.645 58.000 -0.390 0.000 0.911 60 F CB 0.290 39.027 39.000 -0.439 0.000 1.337 60 F HN 0.762 nan 8.300 nan 0.000 0.464 61 G N 1.053 109.913 108.800 0.101 0.000 2.561 61 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.289 61 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.289 61 G C 0.926 175.778 174.900 -0.080 0.000 1.169 61 G CA 1.619 46.738 45.100 0.032 0.000 0.980 61 G HN 2.039 nan 8.290 nan 0.000 0.550 62 T N -1.016 113.465 114.554 -0.120 0.000 3.113 62 T HA 0.216 4.566 4.350 -0.000 0.000 0.263 62 T C 1.256 175.861 174.700 -0.159 0.000 1.143 62 T CA 1.423 63.455 62.100 -0.113 0.000 1.090 62 T CB -0.224 68.586 68.868 -0.097 0.000 0.922 62 T HN 1.410 nan 8.240 nan 0.000 0.521 63 R N -0.135 120.215 120.500 -0.251 0.000 3.525 63 R HA -0.143 4.197 4.340 -0.000 0.000 0.276 63 R C 0.512 176.663 176.300 -0.248 0.000 1.116 63 R CA 0.823 56.753 56.100 -0.284 0.000 0.745 63 R CB -2.697 27.486 30.300 -0.195 0.000 1.185 63 R HN 0.438 nan 8.270 nan 0.000 0.454 64 T N -1.105 113.294 114.554 -0.259 0.000 3.023 64 T HA 0.241 4.591 4.350 -0.000 0.000 0.249 64 T C 0.854 175.406 174.700 -0.247 0.000 1.050 64 T CA 0.762 62.742 62.100 -0.200 0.000 1.088 64 T CB 0.411 69.191 68.868 -0.146 0.000 0.946 64 T HN 0.507 nan 8.240 nan 0.000 0.480 65 A N 1.764 124.366 122.820 -0.363 0.000 2.310 65 A HA 0.611 4.931 4.320 -0.000 0.000 0.299 65 A C -0.279 176.905 177.584 -0.666 0.000 1.147 65 A CA -0.478 51.284 52.037 -0.458 0.000 0.818 65 A CB 0.512 19.221 19.000 -0.484 0.000 1.096 65 A HN 0.263 nan 8.150 nan 0.000 0.495 66 K N 2.318 122.310 120.400 -0.681 0.000 2.307 66 K HA 0.421 4.741 4.320 -0.000 0.000 0.263 66 K C -1.349 174.597 176.600 -1.091 0.000 0.973 66 K CA -0.547 55.188 56.287 -0.921 0.000 0.846 66 K CB 1.156 33.095 32.500 -0.935 0.000 1.100 66 K HN 0.760 nan 8.250 nan 0.000 0.438 67 H N 2.252 120.953 119.070 -0.614 0.000 2.505 67 H HA 0.295 4.851 4.556 -0.000 0.000 0.338 67 H C -0.666 174.526 175.328 -0.226 0.000 1.057 67 H CA -0.427 55.519 56.048 -0.171 0.000 1.202 67 H CB 1.018 30.895 29.762 0.192 0.000 1.466 67 H HN 0.434 nan 8.280 nan 0.000 0.499 68 W N 4.005 125.523 121.300 0.363 0.000 2.706 68 W HA 0.381 5.041 4.660 -0.000 0.000 0.346 68 W C -0.597 176.137 176.519 0.358 0.000 1.071 68 W CA -0.854 56.588 57.345 0.162 0.000 1.206 68 W CB 1.670 31.040 29.460 -0.150 0.000 1.413 68 W HN 0.496 nan 8.180 nan 0.000 0.542 69 F N 0.047 120.243 119.950 0.411 0.000 2.688 69 F HA 0.439 4.966 4.527 -0.000 0.000 0.308 69 F C -0.870 175.061 175.800 0.218 0.000 1.117 69 F CA -1.624 56.556 58.000 0.300 0.000 0.976 69 F CB -0.173 38.992 39.000 0.274 0.000 1.291 69 F HN 0.235 nan 8.300 nan 0.000 0.439 70 C N 4.918 124.428 119.300 0.351 0.000 2.590 70 C HA 0.234 4.694 4.460 -0.000 0.000 0.411 70 C C 2.145 177.307 174.990 0.288 0.000 1.420 70 C CA 0.232 59.381 59.018 0.218 0.000 1.643 70 C CB -0.277 27.581 27.740 0.198 0.000 2.528 70 C HN 1.047 nan 8.230 nan 0.000 0.606 71 R N 3.276 123.856 120.500 0.133 0.000 2.276 71 R HA -0.018 4.322 4.340 -0.000 0.000 0.203 71 R C 1.082 177.487 176.300 0.176 0.000 1.017 71 R CA 1.566 57.767 56.100 0.169 0.000 1.010 71 R CB -0.468 29.868 30.300 0.060 0.000 0.900 71 R HN 0.750 nan 8.270 nan 0.000 0.469 72 T N 0.576 115.217 114.554 0.146 0.000 3.004 72 T HA -0.017 4.333 4.350 -0.000 0.000 0.243 72 T C 1.965 176.742 174.700 0.129 0.000 1.020 72 T CA 0.942 63.112 62.100 0.117 0.000 1.145 72 T CB 0.003 68.923 68.868 0.086 0.000 0.876 72 T HN 0.588 nan 8.240 nan 0.000 0.449 73 C N 1.136 120.527 119.300 0.151 0.000 2.780 73 C HA 0.679 5.139 4.460 -0.000 0.000 0.267 73 C C 2.188 177.266 174.990 0.146 0.000 1.266 73 C CA -0.469 58.640 59.018 0.152 0.000 1.709 73 C CB -0.938 26.914 27.740 0.188 0.000 1.975 73 C HN 0.690 nan 8.230 nan 0.000 0.582 74 G N 1.382 110.307 108.800 0.208 0.000 2.168 74 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.263 74 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.263 74 G C -0.168 174.837 174.900 0.175 0.000 0.977 74 G CA 0.337 45.548 45.100 0.185 0.000 0.659 74 G HN 0.562 nan 8.290 nan 0.000 0.533 75 I N 1.083 121.785 120.570 0.221 0.000 2.452 75 I HA 0.219 4.388 4.170 -0.000 0.000 0.287 75 I C 0.871 177.176 176.117 0.314 0.000 1.079 75 I CA -1.487 59.941 61.300 0.212 0.000 1.387 75 I CB -0.173 37.929 38.000 0.171 0.000 1.404 75 I HN 0.254 nan 8.210 nan 0.000 0.522 76 Y N 7.247 127.663 120.300 0.193 0.000 2.496 76 Y HA 0.118 4.668 4.550 -0.000 0.000 0.334 76 Y C 1.332 177.387 175.900 0.259 0.000 1.080 76 Y CA -0.008 58.249 58.100 0.263 0.000 1.355 76 Y CB 0.926 39.484 38.460 0.163 0.000 1.193 76 Y HN 0.760 nan 8.280 nan 0.000 0.523 77 T N 2.165 116.688 114.554 -0.052 0.000 2.988 77 T HA 0.148 4.498 4.350 -0.000 0.000 0.240 77 T C 0.178 174.747 174.700 -0.218 0.000 1.014 77 T CA 1.109 63.141 62.100 -0.113 0.000 1.155 77 T CB -0.293 68.687 68.868 0.187 0.000 0.872 77 T HN 0.881 nan 8.240 nan 0.000 0.440 78 H N 0.149 119.177 119.070 -0.069 0.000 2.932 78 H HA 0.538 5.094 4.556 -0.000 0.000 0.307 78 H C -1.430 174.416 175.328 0.863 0.000 1.391 78 H CA -0.837 55.352 56.048 0.235 0.000 1.130 78 H CB 0.698 30.472 29.762 0.020 0.000 1.836 78 H HN 0.651 nan 8.280 nan 0.000 0.522 79 H N -0.582 118.896 119.070 0.680 0.000 3.064 79 H HA 0.256 4.812 4.556 -0.000 0.000 0.352 79 H C -1.463 174.231 175.328 0.610 0.000 1.260 79 H CA -0.736 55.663 56.048 0.584 0.000 1.160 79 H CB 1.978 32.097 29.762 0.594 0.000 1.879 79 H HN 0.700 nan 8.280 nan 0.000 0.544 80 Q N 2.768 122.796 119.800 0.380 0.000 2.349 80 Q HA 0.269 4.609 4.340 -0.000 0.000 0.254 80 Q C -0.463 175.553 176.000 0.026 0.000 0.980 80 Q CA -0.684 55.217 55.803 0.163 0.000 0.924 80 Q CB 0.686 29.488 28.738 0.108 0.000 1.209 80 Q HN 0.493 nan 8.270 nan 0.000 0.445 81 R N 2.412 122.915 120.500 0.005 0.000 2.638 81 R HA -0.072 4.268 4.340 -0.000 0.000 0.268 81 R C 1.137 177.445 176.300 0.013 0.000 1.006 81 R CA 0.237 56.382 56.100 0.076 0.000 1.088 81 R CB 0.530 30.861 30.300 0.053 0.000 0.950 81 R HN 0.660 nan 8.270 nan 0.000 0.419 82 R N 1.646 122.165 120.500 0.032 0.000 2.093 82 R HA -0.115 4.225 4.340 -0.000 0.000 0.224 82 R C 1.882 178.178 176.300 -0.006 0.000 1.101 82 R CA 1.716 57.801 56.100 -0.025 0.000 0.979 82 R CB 0.001 30.282 30.300 -0.032 0.000 0.877 82 R HN 0.788 nan 8.270 nan 0.000 0.441 83 S N 0.230 115.947 115.700 0.029 0.000 2.368 83 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 83 S C 0.816 175.419 174.600 0.005 0.000 1.030 83 S CA 1.057 59.272 58.200 0.025 0.000 0.999 83 S CB -0.214 63.015 63.200 0.048 0.000 0.844 83 S HN 0.314 nan 8.310 nan 0.000 0.459 84 N N 1.368 120.067 118.700 -0.002 0.000 2.577 84 N HA 0.470 5.210 4.740 -0.000 0.000 0.275 84 N C -2.819 172.661 175.510 -0.051 0.000 1.091 84 N CA -2.211 50.826 53.050 -0.023 0.000 0.843 84 N CB 1.821 40.297 38.487 -0.017 0.000 1.295 84 N HN -0.127 nan 8.380 nan 0.000 0.530 85 P HA -0.063 nan 4.420 nan 0.000 0.226 85 P C 0.268 177.493 177.300 -0.125 0.000 1.146 85 P CA 0.953 64.001 63.100 -0.087 0.000 0.773 85 P CB 0.381 32.040 31.700 -0.069 0.000 0.772 86 E N -0.249 119.885 120.200 -0.110 0.000 2.465 86 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 86 E C 0.145 176.644 176.600 -0.168 0.000 1.053 86 E CA 0.442 56.764 56.400 -0.129 0.000 0.869 86 E CB 0.171 29.824 29.700 -0.078 0.000 0.977 86 E HN 0.508 nan 8.360 nan 0.000 0.483 87 E N -0.302 119.788 120.200 -0.184 0.000 2.343 87 E HA 0.391 4.741 4.350 -0.000 0.000 0.270 87 E C -1.065 175.415 176.600 -0.198 0.000 0.895 87 E CA -0.750 55.553 56.400 -0.162 0.000 0.767 87 E CB 1.611 31.274 29.700 -0.062 0.000 1.248 87 E HN -0.108 nan 8.360 nan 0.000 0.440 88 Y N -0.160 120.138 120.300 -0.004 0.000 2.534 88 Y HA 0.620 5.170 4.550 -0.000 0.000 0.329 88 Y C 0.684 176.527 175.900 -0.095 0.000 1.154 88 Y CA -0.649 57.450 58.100 -0.001 0.000 1.192 88 Y CB 2.041 40.553 38.460 0.086 0.000 1.275 88 Y HN 0.596 nan 8.280 nan 0.000 0.491 89 G N 0.533 109.319 108.800 -0.022 0.000 2.530 89 G HA2 0.581 4.541 3.960 -0.000 0.000 0.316 89 G HA3 0.581 4.541 3.960 -0.000 0.000 0.316 89 G C -1.936 173.096 174.900 0.220 0.000 1.298 89 G CA -0.608 44.466 45.100 -0.044 0.000 0.948 89 G HN 0.418 nan 8.290 nan 0.000 0.486 90 V N 2.258 122.287 119.914 0.191 0.000 2.555 90 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 90 V C -0.126 176.027 176.094 0.098 0.000 1.038 90 V CA -1.394 60.972 62.300 0.111 0.000 0.887 90 V CB 1.899 33.736 31.823 0.024 0.000 0.991 90 V HN 0.733 nan 8.190 nan 0.000 0.434 91 N N 3.286 121.937 118.700 -0.083 0.000 2.400 91 N HA 0.011 4.751 4.740 -0.000 0.000 0.267 91 N C 1.191 176.736 175.510 0.058 0.000 1.208 91 N CA 0.210 53.246 53.050 -0.023 0.000 0.951 91 N CB 1.407 39.745 38.487 -0.249 0.000 1.227 91 N HN 0.678 nan 8.380 nan 0.000 0.488 92 V N 2.665 122.663 119.914 0.139 0.000 2.660 92 V HA -0.227 3.893 4.120 -0.000 0.000 0.257 92 V C 1.908 178.081 176.094 0.133 0.000 1.088 92 V CA 2.057 64.480 62.300 0.204 0.000 1.106 92 V CB -1.269 30.730 31.823 0.294 0.000 0.686 92 V HN 0.558 nan 8.190 nan 0.000 0.481 93 A N 1.279 124.150 122.820 0.086 0.000 2.119 93 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 93 A C 2.102 179.718 177.584 0.054 0.000 1.153 93 A CA 1.534 53.606 52.037 0.059 0.000 0.692 93 A CB -0.672 18.361 19.000 0.055 0.000 0.799 93 A HN 0.935 nan 8.150 nan 0.000 0.458 94 I N -3.240 117.357 120.570 0.046 0.000 3.419 94 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 94 I C -0.049 176.088 176.117 0.033 0.000 1.268 94 I CA -0.099 61.222 61.300 0.035 0.000 1.414 94 I CB -0.141 37.866 38.000 0.012 0.000 1.074 94 I HN -0.023 nan 8.210 nan 0.000 0.457 95 L N 3.251 124.507 121.223 0.055 0.000 2.369 95 L HA 0.167 4.507 4.340 -0.000 0.000 0.279 95 L C 0.666 177.567 176.870 0.052 0.000 1.108 95 L CA 0.062 54.942 54.840 0.067 0.000 0.852 95 L CB 0.314 42.460 42.059 0.145 0.000 1.169 95 L HN 0.308 nan 8.230 nan 0.000 0.452 96 E N 3.563 123.782 120.200 0.032 0.000 2.729 96 E HA -0.006 4.344 4.350 -0.000 0.000 0.246 96 E C 1.052 177.664 176.600 0.019 0.000 0.984 96 E CA 0.832 57.244 56.400 0.020 0.000 0.951 96 E CB 0.170 29.876 29.700 0.010 0.000 0.914 96 E HN 0.849 nan 8.360 nan 0.000 0.509 97 G N 2.911 111.715 108.800 0.006 0.000 2.137 97 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.237 97 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.237 97 G C -0.169 174.713 174.900 -0.031 0.000 1.002 97 G CA 0.027 45.123 45.100 -0.008 0.000 0.702 97 G HN 0.518 nan 8.290 nan 0.000 0.515 98 V N 1.353 121.248 119.914 -0.031 0.000 2.305 98 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 98 V C 0.102 176.157 176.094 -0.066 0.000 1.020 98 V CA -1.317 60.933 62.300 -0.084 0.000 0.811 98 V CB 1.449 33.222 31.823 -0.082 0.000 1.031 98 V HN 0.386 nan 8.190 nan 0.000 0.439 99 N N 7.643 126.298 118.700 -0.076 0.000 2.411 99 N HA 0.240 4.980 4.740 -0.000 0.000 0.259 99 N C -1.081 174.386 175.510 -0.071 0.000 1.103 99 N CA -1.753 51.266 53.050 -0.052 0.000 0.954 99 N CB 2.156 40.617 38.487 -0.044 0.000 1.085 99 N HN 0.275 nan 8.380 nan 0.000 0.485 100 P HA -0.182 nan 4.420 nan 0.000 0.221 100 P C 1.196 178.465 177.300 -0.051 0.000 1.145 100 P CA 0.820 63.892 63.100 -0.047 0.000 0.795 100 P CB 0.405 32.096 31.700 -0.014 0.000 0.775 101 R N 0.847 121.321 120.500 -0.042 0.000 2.105 101 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 101 R C 1.152 177.424 176.300 -0.046 0.000 1.135 101 R CA 1.685 57.763 56.100 -0.036 0.000 0.967 101 R CB -0.581 29.703 30.300 -0.027 0.000 0.861 101 R HN 0.086 nan 8.270 nan 0.000 0.442 102 D N 0.653 121.014 120.400 -0.064 0.000 2.378 102 D HA -0.074 4.566 4.640 -0.000 0.000 0.227 102 D C 1.427 177.676 176.300 -0.085 0.000 1.012 102 D CA 0.512 54.468 54.000 -0.074 0.000 0.905 102 D CB 0.100 40.846 40.800 -0.091 0.000 0.895 102 D HN 0.349 nan 8.370 nan 0.000 0.532 103 L N -0.277 120.895 121.223 -0.085 0.000 2.591 103 L HA 0.165 4.505 4.340 -0.000 0.000 0.228 103 L C 1.588 178.433 176.870 -0.042 0.000 1.133 103 L CA 0.018 54.813 54.840 -0.074 0.000 0.880 103 L CB -0.426 41.593 42.059 -0.067 0.000 1.033 103 L HN 0.043 nan 8.230 nan 0.000 0.450 104 G N 1.282 110.060 108.800 -0.037 0.000 2.547 104 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.271 104 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.271 104 G C -0.080 174.806 174.900 -0.023 0.000 1.209 104 G CA 0.098 45.184 45.100 -0.023 0.000 0.959 104 G HN 0.353 nan 8.290 nan 0.000 0.563 105 E N 0.163 120.355 120.200 -0.012 0.000 2.167 105 E HA 0.506 4.856 4.350 -0.000 0.000 0.284 105 E C 0.416 176.998 176.600 -0.031 0.000 1.016 105 E CA -0.072 56.320 56.400 -0.012 0.000 0.817 105 E CB 1.219 30.929 29.700 0.016 0.000 1.080 105 E HN 1.426 nan 8.360 nan 0.000 0.397 106 V N 2.562 122.426 119.914 -0.084 0.000 2.581 106 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 106 V C -2.311 173.678 176.094 -0.174 0.000 1.041 106 V CA -2.384 59.850 62.300 -0.110 0.000 0.907 106 V CB 1.103 32.847 31.823 -0.132 0.000 0.994 106 V HN 0.647 nan 8.190 nan 0.000 0.442 107 P HA 0.170 nan 4.420 nan 0.000 0.269 107 P C -1.261 175.967 177.300 -0.120 0.000 1.217 107 P CA 0.262 63.344 63.100 -0.031 0.000 0.783 107 P CB 0.262 31.979 31.700 0.027 0.000 0.898 108 W N -0.042 121.278 121.300 0.032 0.000 2.520 108 W HA 0.603 5.263 4.660 -0.000 0.000 0.323 108 W C 0.782 177.322 176.519 0.035 0.000 1.062 108 W CA -0.057 57.306 57.345 0.030 0.000 1.215 108 W CB 0.804 30.276 29.460 0.019 0.000 1.340 108 W HN 0.334 nan 8.180 nan 0.000 0.516 109 T N 0.000 114.719 114.554 0.274 0.000 3.816 109 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 109 T CA 0.000 62.212 62.100 0.186 0.000 1.349 109 T CB 0.000 68.953 68.868 0.142 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658