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 3ply_1_D DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHGFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 K N 0.403 120.805 120.400 0.004 0.000 2.589 2 K HA 0.471 4.780 4.320 -0.019 0.000 0.204 2 K C 0.237 176.839 176.600 0.003 0.000 1.029 2 K CA 0.203 56.497 56.287 0.012 0.000 1.177 2 K CB 0.464 32.965 32.500 0.002 0.000 0.902 2 K HN 0.427 nan 8.250 nan 0.000 0.501 3 A N -0.088 122.721 122.820 -0.018 0.000 2.586 3 A HA 0.470 4.778 4.320 -0.019 0.000 0.291 3 A C -0.847 176.698 177.584 -0.065 0.000 1.062 3 A CA -0.904 51.095 52.037 -0.064 0.000 0.666 3 A CB 1.130 20.050 19.000 -0.133 0.000 1.281 3 A HN 0.109 nan 8.150 nan 0.000 0.421 4 T N -1.169 113.327 114.554 -0.097 0.000 2.907 4 T HA 0.750 5.089 4.350 -0.019 0.000 0.292 4 T C -0.681 173.963 174.700 -0.093 0.000 1.043 4 T CA -0.474 61.584 62.100 -0.072 0.000 1.003 4 T CB 1.160 69.995 68.868 -0.055 0.000 1.084 4 T HN 0.610 nan 8.240 nan 0.000 0.483 5 I N 3.766 124.300 120.570 -0.059 0.000 2.330 5 I HA 0.269 4.428 4.170 -0.019 0.000 0.286 5 I C -1.454 174.629 176.117 -0.057 0.000 1.025 5 I CA -2.346 58.917 61.300 -0.062 0.000 1.197 5 I CB 1.756 39.757 38.000 0.002 0.000 1.358 5 I HN 0.595 nan 8.210 nan 0.000 0.467 6 P HA -0.075 nan 4.420 nan 0.000 0.211 6 P C 0.047 177.321 177.300 -0.043 0.000 1.179 6 P CA 1.092 64.143 63.100 -0.082 0.000 0.910 6 P CB 0.265 31.889 31.700 -0.127 0.000 0.785 7 S N -0.654 115.048 115.700 0.002 0.000 2.530 7 S HA 0.086 4.544 4.470 -0.019 0.000 0.322 7 S C 0.849 175.545 174.600 0.160 0.000 1.085 7 S CA -0.549 57.706 58.200 0.091 0.000 1.096 7 S CB 0.927 64.224 63.200 0.162 0.000 0.988 7 S HN 0.248 nan 8.310 nan 0.000 0.466 8 E N 1.797 122.078 120.200 0.135 0.000 2.333 8 E HA -0.125 4.213 4.350 -0.019 0.000 0.200 8 E C 0.623 177.371 176.600 0.247 0.000 1.010 8 E CA 0.713 57.218 56.400 0.175 0.000 0.841 8 E CB -0.067 29.694 29.700 0.101 0.000 0.757 8 E HN 0.475 nan 8.360 nan 0.000 0.508 9 S N 0.717 116.563 115.700 0.243 0.000 2.607 9 S HA 0.493 4.951 4.470 -0.019 0.000 0.303 9 S C -2.723 172.054 174.600 0.294 0.000 1.086 9 S CA -1.979 56.353 58.200 0.220 0.000 0.995 9 S CB 1.874 65.156 63.200 0.137 0.000 1.084 9 S HN -0.103 nan 8.310 nan 0.000 0.507 10 P HA 0.295 nan 4.420 nan 0.000 0.282 10 P C -0.665 176.609 177.300 -0.043 0.000 1.274 10 P CA -0.419 62.661 63.100 -0.033 0.000 0.770 10 P CB -0.094 31.565 31.700 -0.067 0.000 0.867 11 F N 1.878 121.904 119.950 0.127 0.000 2.426 11 F HA 0.464 4.987 4.527 -0.007 0.000 0.309 11 F C 1.855 177.700 175.800 0.075 0.000 1.246 11 F CA -0.909 57.139 58.000 0.079 0.000 1.229 11 F CB -1.254 37.779 39.000 0.056 0.000 1.255 11 F HN 0.379 nan 8.300 nan 0.000 0.558 12 A N 0.945 123.905 122.820 0.234 0.000 1.836 12 A HA 0.459 4.767 4.320 -0.019 0.000 0.212 12 A C 0.768 178.429 177.584 0.128 0.000 1.243 12 A CA 1.980 54.098 52.037 0.134 0.000 0.620 12 A CB -1.088 17.979 19.000 0.111 0.000 0.889 12 A HN 1.832 nan 8.150 nan 0.000 0.463 13 A N -5.634 117.275 122.820 0.149 0.000 2.567 13 A HA 0.624 4.933 4.320 -0.019 0.000 0.301 13 A C 0.607 178.254 177.584 0.104 0.000 0.940 13 A CA 0.652 52.767 52.037 0.131 0.000 0.637 13 A CB -0.882 18.172 19.000 0.089 0.000 1.332 13 A HN 2.368 nan 8.150 nan 0.000 0.427 14 A N -0.541 122.332 122.820 0.089 0.000 4.219 14 A HA -0.259 4.050 4.320 -0.019 0.000 0.252 14 A C 1.005 178.622 177.584 0.054 0.000 0.737 14 A CA 2.692 54.766 52.037 0.061 0.000 1.245 14 A CB -2.124 16.905 19.000 0.048 0.000 1.105 14 A HN 1.589 nan 8.150 nan 0.000 0.713 15 E N -0.281 119.961 120.200 0.071 0.000 2.482 15 E HA 0.236 4.575 4.350 -0.019 0.000 0.196 15 E C 0.735 177.345 176.600 0.016 0.000 1.047 15 E CA 0.666 57.090 56.400 0.040 0.000 0.869 15 E CB 0.104 29.831 29.700 0.046 0.000 0.836 15 E HN 1.005 nan 8.360 nan 0.000 0.520 16 V N 1.515 121.466 119.914 0.061 0.000 2.400 16 V HA 0.171 4.280 4.120 -0.019 0.000 0.263 16 V C 0.155 176.249 176.094 0.001 0.000 1.026 16 V CA -0.331 61.992 62.300 0.039 0.000 1.077 16 V CB -0.730 31.159 31.823 0.109 0.000 1.054 16 V HN 0.264 nan 8.190 nan 0.000 0.477 17 A N 5.341 128.139 122.820 -0.036 0.000 2.558 17 A HA -0.022 4.287 4.320 -0.019 0.000 0.262 17 A C 0.574 178.146 177.584 -0.021 0.000 1.049 17 A CA 0.519 52.536 52.037 -0.033 0.000 0.804 17 A CB -0.473 18.496 19.000 -0.051 0.000 0.957 17 A HN 1.054 nan 8.150 nan 0.000 0.520 18 D N 2.135 122.528 120.400 -0.011 0.000 2.571 18 D HA 0.316 4.945 4.640 -0.019 0.000 0.231 18 D C 1.443 177.734 176.300 -0.015 0.000 1.133 18 D CA 2.146 56.141 54.000 -0.008 0.000 0.862 18 D CB 0.243 41.040 40.800 -0.005 0.000 1.179 18 D HN 1.181 nan 8.370 nan 0.000 0.474 19 G N 1.946 110.737 108.800 -0.015 0.000 2.284 19 G HA2 -0.131 3.818 3.960 -0.019 0.000 0.216 19 G HA3 -0.131 3.818 3.960 -0.019 0.000 0.216 19 G C 0.569 175.453 174.900 -0.027 0.000 1.009 19 G CA 0.364 45.452 45.100 -0.019 0.000 0.625 19 G HN 0.984 nan 8.290 nan 0.000 0.501 20 A N 0.417 123.218 122.820 -0.031 0.000 2.475 20 A HA 0.544 4.853 4.320 -0.019 0.000 0.239 20 A C 0.578 178.130 177.584 -0.053 0.000 1.087 20 A CA 0.488 52.499 52.037 -0.043 0.000 0.779 20 A CB 0.038 19.011 19.000 -0.047 0.000 1.036 20 A HN 0.949 nan 8.150 nan 0.000 0.506 21 I N 0.966 121.493 120.570 -0.071 0.000 2.578 21 I HA 0.145 4.304 4.170 -0.019 0.000 0.286 21 I C -0.029 175.997 176.117 -0.151 0.000 1.126 21 I CA 1.105 62.343 61.300 -0.104 0.000 1.380 21 I CB 0.129 38.061 38.000 -0.114 0.000 1.408 21 I HN 0.199 nan 8.210 nan 0.000 0.532 22 V N 7.736 127.568 119.914 -0.137 0.000 2.487 22 V HA 0.431 4.540 4.120 -0.019 0.000 0.298 22 V C -0.382 175.606 176.094 -0.175 0.000 1.028 22 V CA -0.696 61.519 62.300 -0.141 0.000 0.860 22 V CB 2.200 33.992 31.823 -0.051 0.000 0.991 22 V HN 0.313 nan 8.190 nan 0.000 0.427 23 V N 4.810 124.558 119.914 -0.275 0.000 2.304 23 V HA 0.394 4.503 4.120 -0.019 0.000 0.278 23 V C -0.228 175.874 176.094 0.014 0.000 1.018 23 V CA -0.857 61.312 62.300 -0.217 0.000 0.814 23 V CB 1.260 32.754 31.823 -0.549 0.000 1.021 23 V HN 0.822 nan 8.190 nan 0.000 0.440 24 D N 4.897 125.335 120.400 0.062 0.000 2.339 24 D HA 0.450 5.079 4.640 -0.019 0.000 0.245 24 D C -0.246 176.138 176.300 0.139 0.000 1.115 24 D CA -0.036 54.024 54.000 0.100 0.000 0.917 24 D CB 2.478 43.311 40.800 0.054 0.000 1.192 24 D HN 0.332 nan 8.370 nan 0.000 0.428 25 I N 0.819 121.445 120.570 0.093 0.000 2.389 25 I HA 0.514 4.673 4.170 -0.019 0.000 0.288 25 I C -0.205 175.837 176.117 -0.125 0.000 0.999 25 I CA -0.552 60.721 61.300 -0.045 0.000 1.129 25 I CB 1.591 39.522 38.000 -0.115 0.000 1.288 25 I HN 0.326 nan 8.210 nan 0.000 0.444 26 A N 5.208 127.939 122.820 -0.149 0.000 2.574 26 A HA 0.661 4.970 4.320 -0.019 0.000 0.297 26 A C -0.304 177.220 177.584 -0.100 0.000 1.062 26 A CA -0.650 51.328 52.037 -0.098 0.000 0.686 26 A CB 1.365 20.346 19.000 -0.031 0.000 1.285 26 A HN 0.580 nan 8.150 nan 0.000 0.403 27 K N 2.040 122.410 120.400 -0.051 0.000 3.156 27 K HA -0.174 4.135 4.320 -0.019 0.000 0.266 27 K C 0.246 176.828 176.600 -0.029 0.000 0.966 27 K CA 1.090 57.365 56.287 -0.019 0.000 0.719 27 K CB -1.517 30.979 32.500 -0.007 0.000 1.333 27 K HN 1.492 nan 8.250 nan 0.000 0.468 28 M N -3.221 116.339 119.600 -0.068 0.000 2.751 28 M HA -0.248 4.221 4.480 -0.019 0.000 0.199 28 M C -0.142 176.063 176.300 -0.158 0.000 0.550 28 M CA 1.556 56.825 55.300 -0.053 0.000 0.640 28 M CB -2.073 30.593 32.600 0.111 0.000 2.351 28 M HN 0.353 nan 8.290 nan 0.000 0.613 29 K N -0.800 119.448 120.400 -0.254 0.000 2.482 29 K HA 0.675 4.983 4.320 -0.019 0.000 0.257 29 K C -0.953 175.453 176.600 -0.322 0.000 0.969 29 K CA -0.726 55.424 56.287 -0.228 0.000 0.842 29 K CB 1.841 34.311 32.500 -0.050 0.000 1.359 29 K HN -0.093 nan 8.250 nan 0.000 0.441 30 Y N 1.673 121.994 120.300 0.034 0.000 2.316 30 Y HA 0.045 4.584 4.550 -0.019 0.000 0.331 30 Y C 1.514 177.449 175.900 0.059 0.000 1.083 30 Y CA -0.317 57.833 58.100 0.083 0.000 1.206 30 Y CB 0.721 39.280 38.460 0.165 0.000 1.195 30 Y HN 0.587 nan 8.280 nan 0.000 0.497 31 E N 1.427 121.741 120.200 0.190 0.000 2.085 31 E HA -0.115 4.224 4.350 -0.019 0.000 0.194 31 E C 0.109 176.768 176.600 0.098 0.000 0.994 31 E CA 1.373 57.836 56.400 0.105 0.000 0.801 31 E CB -0.148 29.593 29.700 0.067 0.000 0.743 31 E HN 0.556 nan 8.360 nan 0.000 0.453 32 T N 2.620 117.238 114.554 0.106 0.000 3.327 32 T HA 0.173 4.512 4.350 -0.019 0.000 0.373 32 T C -1.951 172.799 174.700 0.083 0.000 1.589 32 T CA -1.251 60.889 62.100 0.067 0.000 1.497 32 T CB 1.700 70.575 68.868 0.012 0.000 1.032 32 T HN -0.011 nan 8.240 nan 0.000 0.640 33 P HA -0.110 nan 4.420 nan 0.000 0.215 33 P C 0.465 177.794 177.300 0.048 0.000 1.153 33 P CA 1.094 64.273 63.100 0.132 0.000 0.853 33 P CB 0.359 32.154 31.700 0.158 0.000 0.788 34 E N 0.148 120.372 120.200 0.040 0.000 1.993 34 E HA 0.362 4.700 4.350 -0.019 0.000 0.271 34 E C -1.019 175.584 176.600 0.006 0.000 1.008 34 E CA -0.721 55.680 56.400 0.001 0.000 0.814 34 E CB -0.377 29.356 29.700 0.055 0.000 1.098 34 E HN -0.089 nan 8.360 nan 0.000 0.407 35 L N 4.698 125.863 121.223 -0.097 0.000 2.334 35 L HA 0.478 4.807 4.340 -0.019 0.000 0.276 35 L C -1.260 175.480 176.870 -0.217 0.000 1.014 35 L CA -0.547 54.247 54.840 -0.077 0.000 0.815 35 L CB 1.511 43.511 42.059 -0.098 0.000 1.268 35 L HN 0.592 nan 8.230 nan 0.000 0.428 36 H N 4.782 123.807 119.070 -0.074 0.000 2.800 36 H HA 0.600 5.144 4.556 -0.020 0.000 0.322 36 H C -0.745 174.547 175.328 -0.060 0.000 0.979 36 H CA -0.397 55.605 56.048 -0.076 0.000 1.277 36 H CB 1.689 31.414 29.762 -0.062 0.000 1.484 36 H HN 0.584 nan 8.280 nan 0.000 0.512 37 V N 0.543 120.463 119.914 0.010 0.000 3.119 37 V HA 0.658 4.766 4.120 -0.019 0.000 0.311 37 V C -0.380 175.733 176.094 0.032 0.000 1.259 37 V CA -0.964 61.351 62.300 0.026 0.000 1.067 37 V CB 2.770 34.619 31.823 0.043 0.000 1.123 37 V HN 0.495 nan 8.190 nan 0.000 0.463 38 K N -0.306 120.123 120.400 0.047 0.000 2.279 38 K HA 0.756 5.065 4.320 -0.019 0.000 0.238 38 K C -1.328 175.319 176.600 0.079 0.000 1.084 38 K CA -0.915 55.402 56.287 0.049 0.000 0.885 38 K CB 2.157 34.677 32.500 0.033 0.000 1.319 38 K HN 0.555 nan 8.250 nan 0.000 0.494 39 V N 1.308 121.265 119.914 0.071 0.000 2.555 39 V HA 0.248 4.357 4.120 -0.019 0.000 0.286 39 V C 1.121 177.251 176.094 0.060 0.000 1.044 39 V CA 1.385 63.736 62.300 0.086 0.000 1.026 39 V CB 0.228 32.094 31.823 0.072 0.000 0.981 39 V HN 1.134 nan 8.190 nan 0.000 0.480 40 G N 4.260 113.096 108.800 0.060 0.000 2.956 40 G HA2 -0.188 3.761 3.960 -0.019 0.000 0.210 40 G HA3 -0.188 3.761 3.960 -0.019 0.000 0.210 40 G C -0.011 174.895 174.900 0.011 0.000 1.316 40 G CA -0.045 45.071 45.100 0.027 0.000 0.819 40 G HN 0.627 nan 8.290 nan 0.000 0.544 41 D N 2.891 123.300 120.400 0.015 0.000 2.348 41 D HA 0.489 5.118 4.640 -0.019 0.000 0.253 41 D C 1.214 177.512 176.300 -0.003 0.000 1.161 41 D CA 0.933 54.931 54.000 -0.003 0.000 0.876 41 D CB 1.350 42.148 40.800 -0.003 0.000 1.160 41 D HN 0.657 nan 8.370 nan 0.000 0.459 42 T N -1.341 113.191 114.554 -0.036 0.000 2.788 42 T HA 0.505 4.843 4.350 -0.019 0.000 0.280 42 T C 0.249 174.903 174.700 -0.078 0.000 0.984 42 T CA -0.725 61.337 62.100 -0.062 0.000 0.972 42 T CB 0.912 69.726 68.868 -0.090 0.000 1.039 42 T HN 0.047 nan 8.240 nan 0.000 0.530 43 V N 0.701 120.542 119.914 -0.122 0.000 2.715 43 V HA 0.696 4.805 4.120 -0.019 0.000 0.310 43 V C -0.009 175.919 176.094 -0.277 0.000 1.054 43 V CA -0.795 61.355 62.300 -0.249 0.000 0.928 43 V CB 2.008 33.640 31.823 -0.318 0.000 1.007 43 V HN 1.187 nan 8.190 nan 0.000 0.437 44 T N 2.716 117.040 114.554 -0.383 0.000 2.971 44 T HA 0.426 4.765 4.350 -0.019 0.000 0.304 44 T C -1.123 173.459 174.700 -0.197 0.000 1.038 44 T CA -0.360 61.678 62.100 -0.104 0.000 1.007 44 T CB 1.107 70.037 68.868 0.104 0.000 1.055 44 T HN 0.579 nan 8.240 nan 0.000 0.451 45 W N 2.946 124.297 121.300 0.084 0.000 2.516 45 W HA 0.682 5.333 4.660 -0.015 0.000 0.343 45 W C -0.402 176.159 176.519 0.070 0.000 1.094 45 W CA -1.016 56.385 57.345 0.093 0.000 1.250 45 W CB 1.100 30.640 29.460 0.132 0.000 1.308 45 W HN 0.459 nan 8.180 nan 0.000 0.588 46 I N 2.901 123.634 120.570 0.272 0.000 2.603 46 I HA 0.000 4.159 4.170 -0.019 0.000 0.276 46 I C 0.017 176.217 176.117 0.138 0.000 1.133 46 I CA -0.774 60.623 61.300 0.161 0.000 1.070 46 I CB 0.759 38.827 38.000 0.113 0.000 1.215 46 I HN 0.245 nan 8.210 nan 0.000 0.487 47 N N 4.729 123.509 118.700 0.134 0.000 2.294 47 N HA -0.015 4.714 4.740 -0.019 0.000 0.263 47 N C 0.759 176.314 175.510 0.075 0.000 1.281 47 N CA 0.641 53.751 53.050 0.100 0.000 0.846 47 N CB 0.846 39.414 38.487 0.135 0.000 1.061 47 N HN 0.387 nan 8.380 nan 0.000 0.478 48 R N 1.609 122.138 120.500 0.049 0.000 2.397 48 R HA 0.124 4.452 4.340 -0.019 0.000 0.241 48 R C -0.257 176.070 176.300 0.045 0.000 0.914 48 R CA 0.110 56.235 56.100 0.043 0.000 1.071 48 R CB -0.115 30.202 30.300 0.029 0.000 1.116 48 R HN 0.783 nan 8.270 nan 0.000 0.524 49 E N -2.061 118.178 120.200 0.064 0.000 2.433 49 E HA 0.633 4.972 4.350 -0.019 0.000 0.273 49 E C 0.144 176.800 176.600 0.094 0.000 0.950 49 E CA -0.491 55.953 56.400 0.073 0.000 0.796 49 E CB 0.902 30.644 29.700 0.069 0.000 1.330 49 E HN -0.182 nan 8.360 nan 0.000 0.455 50 A N 1.280 124.142 122.820 0.069 0.000 1.851 50 A HA -0.143 4.166 4.320 -0.019 0.000 0.216 50 A C 1.310 178.927 177.584 0.055 0.000 1.195 50 A CA 1.715 53.784 52.037 0.052 0.000 0.622 50 A CB -0.689 18.332 19.000 0.035 0.000 0.831 50 A HN 0.713 nan 8.150 nan 0.000 0.444 51 M N 1.388 121.026 119.600 0.063 0.000 2.336 51 M HA 0.107 4.576 4.480 -0.019 0.000 0.371 51 M C -2.611 173.670 176.300 -0.032 0.000 1.542 51 M CA -2.021 53.288 55.300 0.015 0.000 0.959 51 M CB -0.238 32.381 32.600 0.032 0.000 2.033 51 M HN -0.031 nan 8.290 nan 0.000 0.472 52 P HA 0.142 nan 4.420 nan 0.000 0.271 52 P C -1.273 175.839 177.300 -0.313 0.000 1.216 52 P CA 0.391 63.421 63.100 -0.118 0.000 0.771 52 P CB 0.453 32.087 31.700 -0.109 0.000 0.864 53 H N 1.169 120.233 119.070 -0.010 0.000 2.895 53 H HA 0.368 4.912 4.556 -0.019 0.000 0.373 53 H C -0.552 174.743 175.328 -0.055 0.000 1.174 53 H CA -0.450 55.587 56.048 -0.019 0.000 1.144 53 H CB 2.594 32.357 29.762 0.002 0.000 1.793 53 H HN 0.410 nan 8.280 nan 0.000 0.551 54 N N 0.687 119.424 118.700 0.062 0.000 2.402 54 N HA 0.369 5.098 4.740 -0.019 0.000 0.294 54 N C -1.374 174.137 175.510 0.002 0.000 1.203 54 N CA -0.469 52.561 53.050 -0.034 0.000 0.838 54 N CB 3.226 41.668 38.487 -0.074 0.000 1.306 54 N HN 0.252 nan 8.380 nan 0.000 0.510 55 V N 1.344 121.185 119.914 -0.123 0.000 2.540 55 V HA 0.499 4.608 4.120 -0.019 0.000 0.302 55 V C -1.532 174.657 176.094 0.157 0.000 1.035 55 V CA -0.349 61.868 62.300 -0.139 0.000 0.873 55 V CB 1.263 32.687 31.823 -0.664 0.000 0.992 55 V HN 0.904 nan 8.190 nan 0.000 0.428 56 H N 5.492 124.764 119.070 0.337 0.000 3.154 56 H HA 0.503 5.048 4.556 -0.019 0.000 0.330 56 H C -2.374 172.865 175.328 -0.149 0.000 1.033 56 H CA -0.541 55.628 56.048 0.202 0.000 1.393 56 H CB 1.502 31.366 29.762 0.170 0.000 1.951 56 H HN 0.684 nan 8.280 nan 0.000 0.466 57 F N 5.594 125.211 119.950 -0.555 0.000 2.565 57 F HA 0.350 4.866 4.527 -0.018 0.000 0.313 57 F C 0.086 175.764 175.800 -0.203 0.000 1.091 57 F CA -0.901 56.713 58.000 -0.643 0.000 0.915 57 F CB 1.557 39.689 39.000 -1.447 0.000 1.208 57 F HN 0.474 nan 8.300 nan 0.000 0.453 58 V N 2.554 122.043 119.914 -0.709 0.000 3.233 58 V HA 0.197 4.306 4.120 -0.019 0.000 0.290 58 V C 0.332 176.276 176.094 -0.250 0.000 1.275 58 V CA -0.494 61.511 62.300 -0.493 0.000 1.375 58 V CB -0.441 30.931 31.823 -0.753 0.000 0.980 58 V HN 0.955 nan 8.190 nan 0.000 0.521 59 A N 3.252 125.975 122.820 -0.161 0.000 2.462 59 A HA 0.591 4.900 4.320 -0.019 0.000 0.243 59 A C 1.525 179.075 177.584 -0.057 0.000 1.076 59 A CA 0.510 52.497 52.037 -0.083 0.000 0.773 59 A CB -0.187 18.773 19.000 -0.067 0.000 1.010 59 A HN 2.865 nan 8.150 nan 0.000 0.493 60 G N -0.070 108.725 108.800 -0.008 0.000 2.313 60 G HA2 -0.223 3.726 3.960 -0.019 0.000 0.215 60 G HA3 -0.223 3.726 3.960 -0.019 0.000 0.215 60 G C 1.169 176.115 174.900 0.076 0.000 1.023 60 G CA 0.803 45.917 45.100 0.024 0.000 0.626 60 G HN 2.073 nan 8.290 nan 0.000 0.503 61 V N -0.713 119.271 119.914 0.116 0.000 2.446 61 V HA 0.422 4.531 4.120 -0.019 0.000 0.244 61 V C 1.907 178.044 176.094 0.072 0.000 1.039 61 V CA 1.783 64.212 62.300 0.215 0.000 1.045 61 V CB -0.276 31.820 31.823 0.455 0.000 0.681 61 V HN 0.375 nan 8.190 nan 0.000 0.459 62 L N 1.926 123.186 121.223 0.061 0.000 3.062 62 L HA 0.658 4.987 4.340 -0.019 0.000 0.255 62 L C 0.871 177.744 176.870 0.006 0.000 1.274 62 L CA 0.392 55.232 54.840 -0.000 0.000 1.047 62 L CB -0.547 41.560 42.059 0.079 0.000 1.402 62 L HN 0.711 nan 8.230 nan 0.000 0.550 63 G N 0.453 109.262 108.800 0.015 0.000 2.756 63 G HA2 -0.241 3.708 3.960 -0.019 0.000 0.678 63 G HA3 -0.241 3.708 3.960 -0.019 0.000 0.678 63 G C 0.478 175.383 174.900 0.008 0.000 1.349 63 G CA -0.053 45.056 45.100 0.015 0.000 0.847 63 G HN 0.262 nan 8.290 nan 0.000 0.548 64 E N -0.153 120.050 120.200 0.005 0.000 2.517 64 E HA -0.167 4.172 4.350 -0.019 0.000 0.251 64 E C 2.090 178.682 176.600 -0.014 0.000 0.990 64 E CA 3.259 59.657 56.400 -0.003 0.000 1.133 64 E CB -1.021 28.677 29.700 -0.003 0.000 1.088 64 E HN 1.977 nan 8.360 nan 0.000 0.516 65 A N -0.447 122.362 122.820 -0.018 0.000 2.346 65 A HA 0.580 4.889 4.320 -0.019 0.000 0.252 65 A C 0.261 177.818 177.584 -0.045 0.000 1.089 65 A CA 0.205 52.223 52.037 -0.031 0.000 0.797 65 A CB 0.287 19.269 19.000 -0.029 0.000 1.047 65 A HN 0.526 nan 8.150 nan 0.000 0.494 66 A N -0.273 122.505 122.820 -0.071 0.000 2.366 66 A HA 0.538 4.847 4.320 -0.019 0.000 0.249 66 A C -0.226 177.292 177.584 -0.111 0.000 1.084 66 A CA -0.192 51.779 52.037 -0.110 0.000 0.794 66 A CB 0.122 19.038 19.000 -0.140 0.000 1.034 66 A HN 1.348 nan 8.150 nan 0.000 0.491 67 L N 1.453 122.601 121.223 -0.126 0.000 2.401 67 L HA 0.407 4.736 4.340 -0.019 0.000 0.263 67 L C -0.638 176.127 176.870 -0.174 0.000 1.004 67 L CA -0.246 54.550 54.840 -0.073 0.000 0.881 67 L CB 0.740 42.837 42.059 0.063 0.000 1.219 67 L HN 0.687 nan 8.230 nan 0.000 0.441 68 K N 4.130 124.369 120.400 -0.268 0.000 2.299 68 K HA 0.424 4.733 4.320 -0.019 0.000 0.268 68 K C 0.427 176.899 176.600 -0.214 0.000 1.075 68 K CA -0.493 55.575 56.287 -0.365 0.000 0.936 68 K CB 1.524 33.767 32.500 -0.429 0.000 1.228 68 K HN 0.679 nan 8.250 nan 0.000 0.454 69 G N 3.566 112.229 108.800 -0.229 0.000 2.667 69 G HA2 0.188 4.137 3.960 -0.019 0.000 0.250 69 G HA3 0.188 4.137 3.960 -0.019 0.000 0.250 69 G C -2.376 172.230 174.900 -0.489 0.000 1.212 69 G CA -0.869 43.903 45.100 -0.548 0.000 0.874 69 G HN 0.278 nan 8.290 nan 0.000 0.561 70 P HA 0.223 nan 4.420 nan 0.000 0.281 70 P C 0.003 177.131 177.300 -0.285 0.000 1.249 70 P CA -0.677 62.233 63.100 -0.317 0.000 0.810 70 P CB 0.728 32.291 31.700 -0.229 0.000 1.008 71 M N 1.747 121.242 119.600 -0.175 0.000 2.249 71 M HA 0.159 4.627 4.480 -0.019 0.000 0.340 71 M C 0.445 176.685 176.300 -0.100 0.000 1.166 71 M CA 0.886 56.108 55.300 -0.130 0.000 1.115 71 M CB -0.737 31.797 32.600 -0.110 0.000 1.606 71 M HN 0.381 nan 8.290 nan 0.000 0.448 72 M N 2.470 122.038 119.600 -0.053 0.000 2.238 72 M HA 0.305 4.773 4.480 -0.019 0.000 0.350 72 M C 0.336 176.644 176.300 0.014 0.000 1.138 72 M CA -0.292 54.999 55.300 -0.016 0.000 1.040 72 M CB 1.661 34.273 32.600 0.021 0.000 1.639 72 M HN 0.506 nan 8.290 nan 0.000 0.451 73 K N 1.095 121.500 120.400 0.009 0.000 2.155 73 K HA 0.267 4.575 4.320 -0.019 0.000 0.237 73 K C 0.140 176.765 176.600 0.042 0.000 1.040 73 K CA -0.866 55.433 56.287 0.020 0.000 0.912 73 K CB 0.435 32.942 32.500 0.011 0.000 1.137 73 K HN 0.342 nan 8.250 nan 0.000 0.498 74 K N 2.823 123.248 120.400 0.041 0.000 2.366 74 K HA -0.155 4.153 4.320 -0.019 0.000 0.272 74 K C -0.657 175.970 176.600 0.045 0.000 1.151 74 K CA 1.189 57.505 56.287 0.048 0.000 1.173 74 K CB -0.440 32.083 32.500 0.038 0.000 0.853 74 K HN 0.552 nan 8.250 nan 0.000 0.473 75 E N 1.046 121.278 120.200 0.052 0.000 2.919 75 E HA -0.194 4.145 4.350 -0.019 0.000 0.299 75 E C -0.507 176.123 176.600 0.049 0.000 0.951 75 E CA 0.639 57.069 56.400 0.051 0.000 0.952 75 E CB -1.075 28.652 29.700 0.045 0.000 1.465 75 E HN 0.627 nan 8.360 nan 0.000 0.407 76 Q N -0.473 119.352 119.800 0.042 0.000 2.207 76 Q HA 0.846 5.175 4.340 -0.019 0.000 0.237 76 Q C -0.269 175.728 176.000 -0.006 0.000 0.998 76 Q CA 0.116 55.928 55.803 0.014 0.000 0.951 76 Q CB 1.646 30.380 28.738 -0.006 0.000 1.213 76 Q HN 0.307 nan 8.270 nan 0.000 0.499 77 A N 0.178 122.913 122.820 -0.141 0.000 2.606 77 A HA 0.716 5.025 4.320 -0.019 0.000 0.293 77 A C -2.188 174.952 177.584 -0.740 0.000 1.082 77 A CA -0.422 51.462 52.037 -0.254 0.000 0.685 77 A CB 1.278 20.227 19.000 -0.084 0.000 1.284 77 A HN 0.555 nan 8.150 nan 0.000 0.408 78 Y N 0.506 120.491 120.300 -0.526 0.000 2.399 78 Y HA 0.622 5.163 4.550 -0.014 0.000 0.327 78 Y C -0.431 175.635 175.900 0.276 0.000 1.111 78 Y CA -0.249 57.631 58.100 -0.366 0.000 1.047 78 Y CB 2.056 40.435 38.460 -0.135 0.000 1.259 78 Y HN 0.850 nan 8.280 nan 0.000 0.434 79 S N 6.061 121.778 115.700 0.029 0.000 2.537 79 S HA 0.890 5.349 4.470 -0.019 0.000 0.301 79 S C -1.458 173.045 174.600 -0.162 0.000 1.092 79 S CA -0.457 57.832 58.200 0.149 0.000 1.048 79 S CB 0.609 63.971 63.200 0.269 0.000 1.053 79 S HN 0.662 nan 8.310 nan 0.000 0.501 80 L N 2.158 123.366 121.223 -0.024 0.000 2.359 80 L HA 0.636 4.965 4.340 -0.019 0.000 0.256 80 L C -0.801 175.872 176.870 -0.329 0.000 1.026 80 L CA -0.853 53.873 54.840 -0.190 0.000 0.828 80 L CB 2.751 44.718 42.059 -0.152 0.000 1.406 80 L HN 0.550 nan 8.230 nan 0.000 0.413 81 T N 0.636 114.931 114.554 -0.432 0.000 2.881 81 T HA 0.564 4.903 4.350 -0.019 0.000 0.290 81 T C -0.891 173.550 174.700 -0.433 0.000 1.000 81 T CA -0.345 61.547 62.100 -0.347 0.000 0.978 81 T CB 0.986 69.758 68.868 -0.160 0.000 0.997 81 T HN 0.125 nan 8.240 nan 0.000 0.443 82 F N 2.375 122.351 119.950 0.043 0.000 2.385 82 F HA 0.366 4.882 4.527 -0.019 0.000 0.360 82 F C 1.551 177.395 175.800 0.073 0.000 1.122 82 F CA -0.924 57.121 58.000 0.075 0.000 1.090 82 F CB 1.350 40.469 39.000 0.198 0.000 1.150 82 F HN 0.591 nan 8.300 nan 0.000 0.472 83 T N -0.851 113.827 114.554 0.206 0.000 3.258 83 T HA 0.409 4.748 4.350 -0.019 0.000 0.263 83 T C -0.240 174.550 174.700 0.151 0.000 0.983 83 T CA -0.368 61.812 62.100 0.134 0.000 0.907 83 T CB -0.219 68.690 68.868 0.067 0.000 1.096 83 T HN 0.696 nan 8.240 nan 0.000 0.556 84 E N -0.217 120.119 120.200 0.228 0.000 2.389 84 E HA 0.568 4.907 4.350 -0.019 0.000 0.281 84 E C -1.733 175.031 176.600 0.273 0.000 1.072 84 E CA -0.858 55.672 56.400 0.216 0.000 0.845 84 E CB 1.548 31.371 29.700 0.205 0.000 1.239 84 E HN 0.322 nan 8.360 nan 0.000 0.434 85 A N 1.414 124.324 122.820 0.149 0.000 2.301 85 A HA 0.917 5.226 4.320 -0.019 0.000 0.312 85 A C 0.269 177.801 177.584 -0.085 0.000 1.182 85 A CA 0.595 52.647 52.037 0.026 0.000 0.826 85 A CB 0.979 19.982 19.000 0.005 0.000 1.134 85 A HN 0.815 nan 8.150 nan 0.000 0.501 86 G N -0.127 108.463 108.800 -0.351 0.000 2.345 86 G HA2 0.509 4.457 3.960 -0.019 0.000 0.285 86 G HA3 0.509 4.457 3.960 -0.019 0.000 0.285 86 G C -0.458 173.956 174.900 -0.810 0.000 1.297 86 G CA 0.056 44.864 45.100 -0.487 0.000 0.875 86 G HN 1.655 nan 8.290 nan 0.000 0.506 87 T N -1.668 112.508 114.554 -0.630 0.000 2.756 87 T HA 0.606 4.944 4.350 -0.019 0.000 0.290 87 T C -1.167 173.258 174.700 -0.459 0.000 0.985 87 T CA -0.493 61.276 62.100 -0.551 0.000 0.955 87 T CB 0.990 69.690 68.868 -0.280 0.000 0.930 87 T HN 0.596 nan 8.240 nan 0.000 0.451 88 Y N 2.190 122.363 120.300 -0.211 0.000 2.902 88 Y HA 0.336 4.874 4.550 -0.020 0.000 0.353 88 Y C 0.280 176.079 175.900 -0.169 0.000 1.116 88 Y CA -2.065 55.967 58.100 -0.113 0.000 1.222 88 Y CB -0.865 37.540 38.460 -0.092 0.000 1.302 88 Y HN 0.724 nan 8.280 nan 0.000 0.590 89 D N 0.542 120.781 120.400 -0.268 0.000 2.429 89 D HA 0.032 4.661 4.640 -0.019 0.000 0.233 89 D C -0.648 174.886 176.300 -1.277 0.000 1.202 89 D CA 1.234 54.882 54.000 -0.586 0.000 0.879 89 D CB 0.536 41.037 40.800 -0.498 0.000 1.212 89 D HN 0.311 nan 8.370 nan 0.000 0.465 90 Y N -0.507 119.246 120.300 -0.912 0.000 2.705 90 Y HA 0.406 4.947 4.550 -0.016 0.000 0.332 90 Y C -0.274 175.675 175.900 0.081 0.000 1.221 90 Y CA -0.811 57.008 58.100 -0.469 0.000 1.059 90 Y CB 1.849 40.184 38.460 -0.208 0.000 1.298 90 Y HN 0.667 nan 8.280 nan 0.000 0.459 91 H N -1.267 117.970 119.070 0.279 0.000 2.948 91 H HA 0.408 4.952 4.556 -0.019 0.000 0.315 91 H C -1.662 173.796 175.328 0.216 0.000 1.360 91 H CA -1.957 54.236 56.048 0.241 0.000 1.125 91 H CB 0.918 30.760 29.762 0.133 0.000 1.844 91 H HN 0.821 nan 8.280 nan 0.000 0.529 92 C N 2.523 121.817 119.300 -0.010 0.000 2.347 92 C HA 0.362 4.811 4.460 -0.019 0.000 0.353 92 C C 1.810 176.419 174.990 -0.635 0.000 1.273 92 C CA 0.626 59.532 59.018 -0.186 0.000 1.861 92 C CB -0.797 26.917 27.740 -0.044 0.000 2.420 92 C HN 0.869 nan 8.230 nan 0.000 0.542 93 T N 6.200 120.446 114.554 -0.514 0.000 2.597 93 T HA -0.124 4.215 4.350 -0.019 0.000 0.267 93 T C -0.583 173.860 174.700 -0.428 0.000 1.053 93 T CA 2.424 64.226 62.100 -0.497 0.000 1.165 93 T CB -1.141 67.682 68.868 -0.075 0.000 0.863 93 T HN 0.795 nan 8.240 nan 0.000 0.427 94 P HA -0.042 nan 4.420 nan 0.000 0.226 94 P C -0.245 176.791 177.300 -0.440 0.000 1.153 94 P CA 1.186 63.995 63.100 -0.486 0.000 0.777 94 P CB -0.179 31.085 31.700 -0.727 0.000 0.794 95 H N -1.039 117.859 119.070 -0.288 0.000 2.348 95 H HA 0.390 4.935 4.556 -0.019 0.000 0.232 95 H C 1.437 176.411 175.328 -0.590 0.000 1.419 95 H CA -0.593 55.190 56.048 -0.442 0.000 1.416 95 H CB 0.545 29.960 29.762 -0.578 0.000 1.510 95 H HN -0.036 nan 8.280 nan 0.000 0.507 96 G N 1.040 109.740 108.800 -0.167 0.000 2.509 96 G HA2 -0.239 3.710 3.960 -0.019 0.000 0.218 96 G HA3 -0.239 3.710 3.960 -0.019 0.000 0.218 96 G C 1.078 176.038 174.900 0.100 0.000 1.124 96 G CA 0.110 45.204 45.100 -0.010 0.000 0.776 96 G HN 0.604 nan 8.290 nan 0.000 0.547 97 F N -1.083 118.947 119.950 0.134 0.000 2.733 97 F HA 0.549 5.066 4.527 -0.018 0.000 0.301 97 F C 0.683 176.562 175.800 0.131 0.000 1.240 97 F CA -0.612 57.460 58.000 0.119 0.000 1.432 97 F CB -0.069 38.975 39.000 0.074 0.000 1.089 97 F HN -0.049 nan 8.300 nan 0.000 0.533 98 M N 3.512 123.016 119.600 -0.160 0.000 1.998 98 M HA 0.321 4.790 4.480 -0.019 0.000 0.289 98 M C -0.694 175.804 176.300 0.331 0.000 0.886 98 M CA -0.475 54.766 55.300 -0.099 0.000 0.853 98 M CB 0.592 32.965 32.600 -0.377 0.000 1.462 98 M HN 0.291 nan 8.290 nan 0.000 0.375 99 R N 1.923 122.654 120.500 0.386 0.000 2.514 99 R HA 0.828 5.157 4.340 -0.019 0.000 0.301 99 R C -0.662 175.837 176.300 0.332 0.000 0.962 99 R CA -0.734 55.589 56.100 0.372 0.000 0.882 99 R CB 1.605 32.037 30.300 0.219 0.000 1.143 99 R HN 0.650 nan 8.270 nan 0.000 0.452 100 G N 3.247 112.088 108.800 0.068 0.000 2.866 100 G HA2 0.146 4.095 3.960 -0.019 0.000 0.318 100 G HA3 0.146 4.095 3.960 -0.019 0.000 0.318 100 G C -0.827 174.045 174.900 -0.046 0.000 1.336 100 G CA -0.775 44.269 45.100 -0.092 0.000 1.067 100 G HN 0.630 nan 8.290 nan 0.000 0.515 101 K N 2.614 122.987 120.400 -0.045 0.000 2.278 101 K HA 0.320 4.629 4.320 -0.019 0.000 0.289 101 K C -0.343 176.159 176.600 -0.164 0.000 1.080 101 K CA -0.349 55.873 56.287 -0.108 0.000 0.934 101 K CB 0.447 32.888 32.500 -0.099 0.000 1.093 101 K HN 0.154 nan 8.250 nan 0.000 0.459 102 V N 5.726 125.528 119.914 -0.187 0.000 2.348 102 V HA 0.151 4.260 4.120 -0.019 0.000 0.270 102 V C 0.071 175.878 176.094 -0.478 0.000 1.037 102 V CA -0.895 61.240 62.300 -0.274 0.000 0.872 102 V CB 0.978 32.686 31.823 -0.192 0.000 1.002 102 V HN 0.449 nan 8.190 nan 0.000 0.464 103 V N 5.623 125.230 119.914 -0.511 0.000 2.644 103 V HA 0.477 4.586 4.120 -0.019 0.000 0.295 103 V C 0.034 175.872 176.094 -0.426 0.000 1.053 103 V CA -0.423 61.541 62.300 -0.559 0.000 0.987 103 V CB 1.866 33.250 31.823 -0.732 0.000 1.006 103 V HN 0.612 nan 8.190 nan 0.000 0.472 104 V N 4.749 124.432 119.914 -0.385 0.000 2.447 104 V HA 0.640 4.749 4.120 -0.019 0.000 0.292 104 V C -0.262 175.768 176.094 -0.106 0.000 1.021 104 V CA -0.385 61.799 62.300 -0.194 0.000 0.850 104 V CB 1.182 32.926 31.823 -0.131 0.000 1.005 104 V HN 1.120 nan 8.190 nan 0.000 0.426 105 E N 0.000 120.180 120.200 -0.033 0.000 2.725 105 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 105 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 105 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440