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 1frr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYKTVLKTPS GEFTLDVPEG TTILDAAEEA GYDLPFSCRA GACSSCLGKV DATA SEQUENCE VSGSVDESEG SFLDDGQMEE GFVLTCIAIP ESDLVIETHK EEELF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.485 177.584 -0.165 0.000 1.274 1 A CA 0.000 51.949 52.037 -0.146 0.000 0.836 1 A CB 0.000 18.842 19.000 -0.264 0.000 0.831 2 Y N 2.160 122.470 120.300 0.015 0.000 2.377 2 Y HA 0.466 5.019 4.550 0.005 0.000 0.330 2 Y C 0.722 176.634 175.900 0.019 0.000 1.108 2 Y CA 0.455 58.564 58.100 0.015 0.000 1.308 2 Y CB 0.642 39.109 38.460 0.012 0.000 1.216 2 Y HN 0.453 nan 8.280 nan 0.000 0.518 3 K N 2.330 122.831 120.400 0.169 0.000 2.436 3 K HA 0.137 4.461 4.320 0.007 0.000 0.282 3 K C -0.949 175.714 176.600 0.106 0.000 1.044 3 K CA 0.315 56.666 56.287 0.108 0.000 1.028 3 K CB 0.112 32.659 32.500 0.078 0.000 0.919 3 K HN 0.700 nan 8.250 nan 0.000 0.474 4 T N 3.856 118.463 114.554 0.088 0.000 2.879 4 T HA 0.275 4.629 4.350 0.007 0.000 0.290 4 T C -1.083 173.648 174.700 0.050 0.000 0.993 4 T CA -0.783 61.357 62.100 0.067 0.000 0.975 4 T CB 1.490 70.403 68.868 0.074 0.000 0.981 4 T HN 0.318 nan 8.240 nan 0.000 0.439 5 V N 4.965 124.897 119.914 0.030 0.000 2.350 5 V HA 0.390 4.515 4.120 0.007 0.000 0.276 5 V C -0.091 176.010 176.094 0.012 0.000 1.028 5 V CA -0.753 61.556 62.300 0.015 0.000 0.860 5 V CB 0.820 32.642 31.823 -0.002 0.000 0.990 5 V HN 0.725 nan 8.190 nan 0.000 0.453 6 L N 5.921 127.152 121.223 0.013 0.000 2.257 6 L HA 0.454 4.798 4.340 0.007 0.000 0.290 6 L C 0.302 177.195 176.870 0.038 0.000 1.044 6 L CA -0.366 54.489 54.840 0.024 0.000 0.810 6 L CB 0.743 42.799 42.059 -0.005 0.000 1.193 6 L HN 0.554 nan 8.230 nan 0.000 0.425 7 K N 2.972 123.390 120.400 0.030 0.000 2.250 7 K HA 0.277 4.601 4.320 0.007 0.000 0.280 7 K C 0.227 176.856 176.600 0.048 0.000 1.098 7 K CA -0.338 55.958 56.287 0.015 0.000 0.916 7 K CB 0.804 33.301 32.500 -0.003 0.000 1.209 7 K HN 0.610 nan 8.250 nan 0.000 0.461 8 T N -1.018 113.579 114.554 0.071 0.000 2.936 8 T HA 0.334 4.688 4.350 0.007 0.000 0.282 8 T C -1.869 172.809 174.700 -0.036 0.000 1.003 8 T CA -2.172 59.949 62.100 0.035 0.000 1.005 8 T CB 1.389 70.304 68.868 0.078 0.000 1.097 8 T HN 0.083 nan 8.240 nan 0.000 0.532 9 P HA 0.084 nan 4.420 nan 0.000 0.225 9 P C 0.911 178.185 177.300 -0.043 0.000 1.148 9 P CA 0.606 63.640 63.100 -0.109 0.000 0.779 9 P CB 0.071 31.664 31.700 -0.179 0.000 0.780 10 S N -1.468 114.237 115.700 0.007 0.000 2.557 10 S HA 0.499 4.973 4.470 0.007 0.000 0.223 10 S C 0.802 175.492 174.600 0.149 0.000 0.969 10 S CA 0.342 58.601 58.200 0.098 0.000 0.927 10 S CB 0.244 63.538 63.200 0.156 0.000 0.806 10 S HN 0.370 nan 8.310 nan 0.000 0.489 11 G N 1.068 109.903 108.800 0.058 0.000 2.359 11 G HA2 0.077 4.041 3.960 0.007 0.000 0.303 11 G HA3 0.077 4.041 3.960 0.007 0.000 0.303 11 G C -1.936 172.802 174.900 -0.270 0.000 1.293 11 G CA -1.035 43.961 45.100 -0.173 0.000 0.964 11 G HN 0.165 nan 8.290 nan 0.000 0.531 12 E N -0.556 119.352 120.200 -0.487 0.000 2.175 12 E HA 0.606 4.960 4.350 0.007 0.000 0.278 12 E C -1.241 174.969 176.600 -0.651 0.000 0.969 12 E CA -0.318 55.866 56.400 -0.359 0.000 0.796 12 E CB 1.574 31.145 29.700 -0.215 0.000 1.104 12 E HN 0.271 nan 8.360 nan 0.000 0.395 13 F N 0.731 120.587 119.950 -0.158 0.000 2.518 13 F HA 0.259 4.791 4.527 0.007 0.000 0.323 13 F C 0.331 176.048 175.800 -0.139 0.000 1.129 13 F CA -0.670 57.203 58.000 -0.211 0.000 0.920 13 F CB 2.131 40.761 39.000 -0.616 0.000 1.160 13 F HN 0.167 nan 8.300 nan 0.000 0.440 14 T N 5.516 120.134 114.554 0.106 0.000 2.875 14 T HA 0.788 5.142 4.350 0.007 0.000 0.284 14 T C -0.475 174.315 174.700 0.150 0.000 0.995 14 T CA -0.506 61.648 62.100 0.090 0.000 1.060 14 T CB 0.750 69.656 68.868 0.063 0.000 0.967 14 T HN 0.550 nan 8.240 nan 0.000 0.476 15 L N 0.124 121.425 121.223 0.129 0.000 2.403 15 L HA 0.777 5.121 4.340 0.007 0.000 0.253 15 L C -1.373 175.563 176.870 0.109 0.000 1.045 15 L CA -1.152 53.781 54.840 0.154 0.000 0.845 15 L CB 2.325 44.516 42.059 0.220 0.000 1.447 15 L HN 0.314 nan 8.230 nan 0.000 0.411 16 D N 1.324 121.782 120.400 0.096 0.000 2.349 16 D HA 0.452 5.096 4.640 0.007 0.000 0.232 16 D C -1.056 175.290 176.300 0.076 0.000 1.071 16 D CA -0.103 53.941 54.000 0.073 0.000 0.832 16 D CB 2.633 43.461 40.800 0.046 0.000 1.086 16 D HN 0.337 nan 8.370 nan 0.000 0.504 17 V N 6.452 126.426 119.914 0.100 0.000 2.350 17 V HA 0.264 4.388 4.120 0.007 0.000 0.276 17 V C -1.976 174.184 176.094 0.109 0.000 1.028 17 V CA -1.532 60.833 62.300 0.107 0.000 0.860 17 V CB 1.462 33.361 31.823 0.127 0.000 0.990 17 V HN 0.407 nan 8.190 nan 0.000 0.453 18 P HA 0.120 nan 4.420 nan 0.000 0.271 18 P C -0.086 177.260 177.300 0.076 0.000 1.218 18 P CA -0.275 62.837 63.100 0.019 0.000 0.780 18 P CB 0.799 32.501 31.700 0.004 0.000 0.901 19 E N 0.974 121.193 120.200 0.031 0.000 2.502 19 E HA 0.160 4.514 4.350 0.007 0.000 0.261 19 E C 1.223 177.881 176.600 0.096 0.000 0.974 19 E CA 1.166 57.657 56.400 0.152 0.000 0.936 19 E CB -0.434 29.319 29.700 0.088 0.000 0.926 19 E HN 0.797 nan 8.360 nan 0.000 0.459 20 G N 3.141 112.001 108.800 0.100 0.000 2.176 20 G HA2 -0.246 3.718 3.960 0.007 0.000 0.253 20 G HA3 -0.246 3.718 3.960 0.007 0.000 0.253 20 G C 0.215 175.141 174.900 0.043 0.000 0.979 20 G CA 0.343 45.477 45.100 0.057 0.000 0.641 20 G HN 0.567 nan 8.290 nan 0.000 0.530 21 T N 2.191 116.777 114.554 0.053 0.000 2.767 21 T HA 0.563 4.917 4.350 0.007 0.000 0.284 21 T C 0.745 175.467 174.700 0.036 0.000 0.973 21 T CA 0.372 62.494 62.100 0.038 0.000 0.996 21 T CB 1.496 70.388 68.868 0.039 0.000 0.927 21 T HN 0.837 nan 8.240 nan 0.000 0.456 22 T N 1.152 115.715 114.554 0.015 0.000 2.900 22 T HA 0.273 4.627 4.350 0.007 0.000 0.307 22 T C 1.721 176.430 174.700 0.014 0.000 1.065 22 T CA -0.645 61.461 62.100 0.009 0.000 1.105 22 T CB 0.251 69.113 68.868 -0.010 0.000 0.979 22 T HN 0.437 nan 8.240 nan 0.000 0.544 23 I N 1.514 122.095 120.570 0.019 0.000 2.163 23 I HA -0.139 4.035 4.170 0.007 0.000 0.243 23 I C 2.435 178.564 176.117 0.020 0.000 1.085 23 I CA 1.218 62.535 61.300 0.028 0.000 1.347 23 I CB -0.604 37.413 38.000 0.029 0.000 1.044 23 I HN 0.579 nan 8.210 nan 0.000 0.408 24 L N 0.840 122.059 121.223 -0.006 0.000 2.012 24 L HA -0.263 4.082 4.340 0.007 0.000 0.210 24 L C 2.024 178.864 176.870 -0.050 0.000 1.073 24 L CA 2.069 56.887 54.840 -0.036 0.000 0.748 24 L CB -0.819 41.187 42.059 -0.089 0.000 0.891 24 L HN 0.197 nan 8.230 nan 0.000 0.431 25 D N -0.085 120.282 120.400 -0.055 0.000 2.104 25 D HA -0.187 4.458 4.640 0.007 0.000 0.194 25 D C 2.185 178.476 176.300 -0.016 0.000 0.994 25 D CA 1.667 55.635 54.000 -0.053 0.000 0.830 25 D CB -0.303 40.469 40.800 -0.047 0.000 0.959 25 D HN 0.525 nan 8.370 nan 0.000 0.452 26 A N 1.076 123.903 122.820 0.013 0.000 1.902 26 A HA -0.054 4.270 4.320 0.007 0.000 0.217 26 A C 2.333 179.958 177.584 0.068 0.000 1.181 26 A CA 2.322 54.383 52.037 0.040 0.000 0.623 26 A CB -0.736 18.300 19.000 0.059 0.000 0.818 26 A HN 0.242 nan 8.150 nan 0.000 0.443 27 A N -0.210 122.665 122.820 0.092 0.000 1.902 27 A HA -0.182 4.143 4.320 0.007 0.000 0.217 27 A C 1.921 179.577 177.584 0.121 0.000 1.181 27 A CA 1.687 53.834 52.037 0.184 0.000 0.623 27 A CB -0.539 18.555 19.000 0.157 0.000 0.818 27 A HN 0.645 nan 8.150 nan 0.000 0.443 28 E N -0.465 119.757 120.200 0.038 0.000 2.077 28 E HA -0.181 4.173 4.350 0.007 0.000 0.193 28 E C 2.031 178.607 176.600 -0.040 0.000 0.989 28 E CA 1.057 57.454 56.400 -0.006 0.000 0.800 28 E CB -0.165 29.509 29.700 -0.043 0.000 0.746 28 E HN 0.621 nan 8.360 nan 0.000 0.452 29 E N 0.315 120.497 120.200 -0.029 0.000 2.085 29 E HA -0.197 4.157 4.350 0.007 0.000 0.194 29 E C 1.971 178.529 176.600 -0.069 0.000 0.994 29 E CA 1.060 57.437 56.400 -0.038 0.000 0.801 29 E CB -0.076 29.614 29.700 -0.017 0.000 0.743 29 E HN 0.197 nan 8.360 nan 0.000 0.453 30 A N -0.149 122.626 122.820 -0.075 0.000 2.168 30 A HA 0.106 4.430 4.320 0.007 0.000 0.215 30 A C 1.677 178.990 177.584 -0.452 0.000 1.152 30 A CA 1.247 53.175 52.037 -0.181 0.000 0.716 30 A CB -0.180 18.796 19.000 -0.040 0.000 0.794 30 A HN 0.357 nan 8.150 nan 0.000 0.465 31 G N -2.756 105.848 108.800 -0.327 0.000 2.132 31 G HA2 -0.237 3.728 3.960 0.007 0.000 0.228 31 G HA3 -0.237 3.728 3.960 0.007 0.000 0.228 31 G C -0.209 174.428 174.900 -0.437 0.000 1.000 31 G CA 0.211 45.098 45.100 -0.356 0.000 0.693 31 G HN 0.390 nan 8.290 nan 0.000 0.515 32 Y N 0.703 120.948 120.300 -0.091 0.000 2.419 32 Y HA 0.573 5.126 4.550 0.006 0.000 0.328 32 Y C 0.336 176.208 175.900 -0.047 0.000 1.162 32 Y CA -1.452 56.569 58.100 -0.132 0.000 1.174 32 Y CB 1.158 39.520 38.460 -0.162 0.000 1.228 32 Y HN 0.040 nan 8.280 nan 0.000 0.473 33 D N 3.590 124.083 120.400 0.154 0.000 2.392 33 D HA 0.390 5.034 4.640 0.007 0.000 0.228 33 D C -0.815 175.589 176.300 0.173 0.000 1.074 33 D CA -0.049 54.035 54.000 0.141 0.000 0.838 33 D CB 1.170 42.036 40.800 0.110 0.000 1.067 33 D HN 0.371 nan 8.370 nan 0.000 0.511 34 L N 3.237 124.547 121.223 0.145 0.000 2.342 34 L HA 0.443 4.787 4.340 0.007 0.000 0.271 34 L C -2.112 174.796 176.870 0.063 0.000 1.008 34 L CA -1.972 52.891 54.840 0.039 0.000 0.818 34 L CB 2.135 44.222 42.059 0.047 0.000 1.296 34 L HN 0.069 nan 8.230 nan 0.000 0.427 35 P HA 0.225 nan 4.420 nan 0.000 0.269 35 P C -1.126 176.253 177.300 0.131 0.000 1.209 35 P CA 0.217 63.270 63.100 -0.079 0.000 0.776 35 P CB 0.506 32.083 31.700 -0.204 0.000 0.876 36 F N -1.346 118.553 119.950 -0.085 0.000 2.769 36 F HA 0.488 5.020 4.527 0.009 0.000 0.313 36 F C -0.171 175.593 175.800 -0.060 0.000 1.146 36 F CA -0.328 57.630 58.000 -0.070 0.000 0.934 36 F CB 0.275 39.243 39.000 -0.053 0.000 1.283 36 F HN 0.364 nan 8.300 nan 0.000 0.443 37 S N 0.207 115.992 115.700 0.141 0.000 4.736 37 S HA 0.052 4.526 4.470 0.007 0.000 0.170 37 S C 1.667 176.347 174.600 0.133 0.000 1.074 37 S CA 0.594 58.798 58.200 0.006 0.000 1.250 37 S CB -0.257 62.889 63.200 -0.089 0.000 1.772 37 S HN 1.627 nan 8.310 nan 0.000 0.633 38 C N 2.297 121.643 119.300 0.075 0.000 2.450 38 C HA 0.460 4.924 4.460 0.007 0.000 0.279 38 C C 1.758 176.797 174.990 0.081 0.000 1.335 38 C CA 0.780 59.835 59.018 0.062 0.000 1.749 38 C CB -1.715 26.035 27.740 0.017 0.000 1.963 38 C HN 0.763 nan 8.230 nan 0.000 0.501 39 R N -0.488 120.068 120.500 0.093 0.000 4.000 39 R HA -0.221 4.123 4.340 0.007 0.000 0.362 39 R C 0.835 177.137 176.300 0.004 0.000 1.183 39 R CA 0.790 56.905 56.100 0.026 0.000 1.011 39 R CB -1.849 28.439 30.300 -0.019 0.000 1.501 39 R HN 0.826 nan 8.270 nan 0.000 0.553 40 A N -0.604 122.225 122.820 0.016 0.000 2.545 40 A HA 0.510 4.834 4.320 0.007 0.000 0.263 40 A C 1.220 178.820 177.584 0.027 0.000 1.202 40 A CA 0.887 52.934 52.037 0.017 0.000 0.959 40 A CB 0.928 19.941 19.000 0.021 0.000 1.124 40 A HN 0.766 nan 8.150 nan 0.000 0.543 41 G N -1.436 107.379 108.800 0.026 0.000 2.137 41 G HA2 0.082 4.046 3.960 0.007 0.000 0.237 41 G HA3 0.082 4.046 3.960 0.007 0.000 0.237 41 G C 0.600 175.548 174.900 0.080 0.000 1.002 41 G CA 0.324 45.453 45.100 0.048 0.000 0.702 41 G HN 1.666 nan 8.290 nan 0.000 0.515 42 A N -1.075 121.773 122.820 0.047 0.000 2.631 42 A HA 0.699 5.023 4.320 0.007 0.000 0.294 42 A C 1.015 178.581 177.584 -0.030 0.000 1.156 42 A CA 1.162 53.256 52.037 0.096 0.000 0.963 42 A CB -0.375 18.671 19.000 0.077 0.000 1.202 42 A HN 2.081 nan 8.150 nan 0.000 0.523 43 C N -2.541 116.564 119.300 -0.325 0.000 3.258 43 C HA 0.826 5.290 4.460 0.007 0.000 0.376 43 C C 0.895 175.223 174.990 -1.103 0.000 1.869 43 C CA 0.336 58.919 59.018 -0.724 0.000 1.189 43 C CB 1.128 28.685 27.740 -0.305 0.000 2.230 43 C HN 0.687 nan 8.230 nan 0.000 0.432 44 S N -0.215 114.964 115.700 -0.869 0.000 2.749 44 S HA 0.220 4.694 4.470 0.007 0.000 0.246 44 S C 0.856 175.321 174.600 -0.225 0.000 1.023 44 S CA 0.498 58.378 58.200 -0.532 0.000 1.012 44 S CB -0.171 62.777 63.200 -0.420 0.000 0.942 44 S HN 0.820 nan 8.310 nan 0.000 0.531 45 S N 1.817 117.405 115.700 -0.187 0.000 2.370 45 S HA -0.121 4.353 4.470 0.007 0.000 0.226 45 S C 1.804 176.370 174.600 -0.057 0.000 1.033 45 S CA 1.441 59.583 58.200 -0.096 0.000 1.011 45 S CB -0.749 62.401 63.200 -0.084 0.000 0.852 45 S HN 1.000 nan 8.310 nan 0.000 0.457 46 C N 1.261 120.541 119.300 -0.033 0.000 2.525 46 C HA 0.604 5.068 4.460 0.007 0.000 0.313 46 C C 0.452 175.449 174.990 0.012 0.000 1.311 46 C CA -1.470 57.549 59.018 0.002 0.000 1.725 46 C CB -2.189 25.574 27.740 0.037 0.000 1.926 46 C HN 0.317 nan 8.230 nan 0.000 0.595 47 L N 2.849 124.080 121.223 0.014 0.000 2.540 47 L HA 0.533 4.877 4.340 0.007 0.000 0.276 47 L C 0.623 177.568 176.870 0.125 0.000 1.212 47 L CA 1.511 56.400 54.840 0.081 0.000 0.893 47 L CB 0.085 42.182 42.059 0.063 0.000 1.138 47 L HN 0.597 nan 8.230 nan 0.000 0.491 48 G N 3.880 112.784 108.800 0.174 0.000 2.798 48 G HA2 0.566 4.530 3.960 0.007 0.000 0.286 48 G HA3 0.566 4.530 3.960 0.007 0.000 0.286 48 G C -1.669 173.332 174.900 0.170 0.000 1.389 48 G CA -0.753 44.438 45.100 0.151 0.000 0.894 48 G HN 0.610 nan 8.290 nan 0.000 0.488 49 K N 0.026 120.452 120.400 0.044 0.000 2.507 49 K HA 0.548 4.872 4.320 0.007 0.000 0.251 49 K C -1.005 175.537 176.600 -0.097 0.000 0.943 49 K CA -0.570 55.639 56.287 -0.130 0.000 0.794 49 K CB 2.240 34.561 32.500 -0.298 0.000 1.188 49 K HN 0.286 nan 8.250 nan 0.000 0.428 50 V N 5.022 124.871 119.914 -0.109 0.000 2.455 50 V HA 0.054 4.178 4.120 0.007 0.000 0.273 50 V C 1.028 177.066 176.094 -0.094 0.000 1.045 50 V CA -0.315 61.940 62.300 -0.076 0.000 0.976 50 V CB 1.172 32.959 31.823 -0.061 0.000 0.993 50 V HN 0.724 nan 8.190 nan 0.000 0.475 51 V N 3.406 123.279 119.914 -0.069 0.000 2.685 51 V HA 0.094 4.218 4.120 0.007 0.000 0.244 51 V C 0.851 176.913 176.094 -0.053 0.000 1.054 51 V CA 1.412 63.674 62.300 -0.064 0.000 1.076 51 V CB 0.611 32.405 31.823 -0.049 0.000 0.725 51 V HN 0.987 nan 8.190 nan 0.000 0.467 52 S N -1.503 114.170 115.700 -0.045 0.000 2.537 52 S HA 0.726 5.200 4.470 0.007 0.000 0.271 52 S C -0.350 174.225 174.600 -0.042 0.000 1.148 52 S CA -0.029 58.148 58.200 -0.039 0.000 0.868 52 S CB 1.882 65.064 63.200 -0.030 0.000 1.115 52 S HN 1.519 nan 8.310 nan 0.000 0.461 53 G N 0.945 109.717 108.800 -0.047 0.000 2.631 53 G HA2 0.367 4.332 3.960 0.007 0.000 0.504 53 G HA3 0.367 4.332 3.960 0.007 0.000 0.504 53 G C -0.398 174.458 174.900 -0.072 0.000 1.306 53 G CA -0.122 44.939 45.100 -0.065 0.000 0.897 53 G HN 2.336 nan 8.290 nan 0.000 0.520 54 S N -1.708 113.933 115.700 -0.099 0.000 2.595 54 S HA 0.967 5.441 4.470 0.007 0.000 0.281 54 S C -0.196 174.337 174.600 -0.112 0.000 1.117 54 S CA 0.298 58.445 58.200 -0.088 0.000 0.873 54 S CB 2.045 65.200 63.200 -0.074 0.000 1.108 54 S HN 2.434 nan 8.310 nan 0.000 0.477 55 V N -1.401 118.467 119.914 -0.076 0.000 3.130 55 V HA 0.821 4.945 4.120 0.007 0.000 0.310 55 V C -1.679 174.391 176.094 -0.041 0.000 1.158 55 V CA -0.872 61.387 62.300 -0.067 0.000 1.029 55 V CB 1.855 33.654 31.823 -0.039 0.000 1.057 55 V HN 0.999 nan 8.190 nan 0.000 0.436 56 D N 1.353 121.735 120.400 -0.030 0.000 2.414 56 D HA 0.417 5.061 4.640 0.007 0.000 0.232 56 D C 0.141 176.442 176.300 0.002 0.000 1.070 56 D CA -0.112 53.881 54.000 -0.011 0.000 0.839 56 D CB 1.522 42.316 40.800 -0.010 0.000 1.079 56 D HN 0.927 nan 8.370 nan 0.000 0.521 57 E N 1.515 121.722 120.200 0.012 0.000 3.157 57 E HA 0.121 4.475 4.350 0.007 0.000 0.203 57 E C 0.662 177.279 176.600 0.029 0.000 0.982 57 E CA -0.327 56.088 56.400 0.025 0.000 1.217 57 E CB 0.183 29.905 29.700 0.036 0.000 1.123 57 E HN 0.247 nan 8.360 nan 0.000 0.457 58 S N 0.828 116.540 115.700 0.021 0.000 2.419 58 S HA -0.270 4.204 4.470 0.007 0.000 0.235 58 S C 1.570 176.185 174.600 0.025 0.000 1.019 58 S CA 1.364 59.576 58.200 0.020 0.000 0.982 58 S CB -0.302 62.907 63.200 0.014 0.000 0.789 58 S HN 0.399 nan 8.310 nan 0.000 0.490 59 E N 1.749 121.964 120.200 0.026 0.000 2.150 59 E HA 0.107 4.462 4.350 0.007 0.000 0.193 59 E C 1.354 177.978 176.600 0.041 0.000 0.985 59 E CA 0.485 56.902 56.400 0.028 0.000 0.814 59 E CB -0.631 29.083 29.700 0.024 0.000 0.752 59 E HN 0.678 nan 8.360 nan 0.000 0.466 60 G N 0.625 109.455 108.800 0.051 0.000 2.484 60 G HA2 0.085 4.049 3.960 0.007 0.000 0.235 60 G HA3 0.085 4.049 3.960 0.007 0.000 0.235 60 G C 0.418 175.367 174.900 0.081 0.000 1.282 60 G CA 0.302 45.449 45.100 0.078 0.000 0.857 60 G HN 0.215 nan 8.290 nan 0.000 0.571 61 S N 0.648 116.415 115.700 0.111 0.000 2.960 61 S HA 0.154 4.629 4.470 0.007 0.000 0.256 61 S C 0.850 175.522 174.600 0.120 0.000 1.017 61 S CA -0.311 57.943 58.200 0.089 0.000 1.144 61 S CB -0.017 63.228 63.200 0.074 0.000 1.109 61 S HN 0.528 nan 8.310 nan 0.000 0.638 62 F N 2.172 122.130 119.950 0.013 0.000 2.500 62 F HA 0.542 5.071 4.527 0.003 0.000 0.285 62 F C 0.271 176.074 175.800 0.004 0.000 1.088 62 F CA -0.203 57.802 58.000 0.009 0.000 1.432 62 F CB 0.221 39.227 39.000 0.010 0.000 1.131 62 F HN 0.078 nan 8.300 nan 0.000 0.582 63 L N 2.286 123.524 121.223 0.025 0.000 2.349 63 L HA 0.186 4.530 4.340 0.007 0.000 0.275 63 L C 0.127 176.943 176.870 -0.090 0.000 1.115 63 L CA -0.755 54.054 54.840 -0.052 0.000 0.820 63 L CB 0.349 42.480 42.059 0.121 0.000 1.135 63 L HN 0.214 nan 8.230 nan 0.000 0.445 64 D N 1.448 121.775 120.400 -0.122 0.000 2.411 64 D HA -0.018 4.626 4.640 0.007 0.000 0.251 64 D C 0.147 176.433 176.300 -0.023 0.000 1.201 64 D CA -0.438 53.513 54.000 -0.082 0.000 0.996 64 D CB 1.135 41.873 40.800 -0.103 0.000 1.101 64 D HN 0.441 nan 8.370 nan 0.000 0.504 65 D N 0.817 121.209 120.400 -0.014 0.000 2.144 65 D HA -0.079 4.565 4.640 0.007 0.000 0.199 65 D C 1.971 178.283 176.300 0.019 0.000 0.984 65 D CA 1.555 55.558 54.000 0.005 0.000 0.834 65 D CB -0.654 40.146 40.800 -0.000 0.000 0.955 65 D HN 0.719 nan 8.370 nan 0.000 0.465 66 G N 0.571 109.379 108.800 0.013 0.000 2.422 66 G HA2 -0.265 3.699 3.960 0.007 0.000 0.218 66 G HA3 -0.265 3.699 3.960 0.007 0.000 0.218 66 G C 1.574 176.518 174.900 0.073 0.000 1.140 66 G CA 0.372 45.489 45.100 0.030 0.000 0.775 66 G HN 0.282 nan 8.290 nan 0.000 0.545 67 Q N -0.447 119.399 119.800 0.078 0.000 2.084 67 Q HA 0.038 4.382 4.340 0.007 0.000 0.202 67 Q C 2.678 178.821 176.000 0.238 0.000 0.978 67 Q CA 1.197 57.115 55.803 0.191 0.000 0.844 67 Q CB -0.217 28.575 28.738 0.090 0.000 0.898 67 Q HN 0.441 nan 8.270 nan 0.000 0.426 68 M N 0.213 119.893 119.600 0.132 0.000 2.213 68 M HA -0.167 4.317 4.480 0.007 0.000 0.263 68 M C 1.716 178.048 176.300 0.053 0.000 1.062 68 M CA 1.350 56.709 55.300 0.098 0.000 1.105 68 M CB -0.232 32.406 32.600 0.064 0.000 1.385 68 M HN 0.213 nan 8.290 nan 0.000 0.417 69 E N 0.453 120.680 120.200 0.044 0.000 2.106 69 E HA -0.185 4.169 4.350 0.007 0.000 0.192 69 E C 1.677 178.274 176.600 -0.004 0.000 0.984 69 E CA 0.967 57.376 56.400 0.015 0.000 0.806 69 E CB -0.108 29.600 29.700 0.014 0.000 0.750 69 E HN 0.570 nan 8.360 nan 0.000 0.458 70 E N -0.629 119.582 120.200 0.018 0.000 2.338 70 E HA -0.101 4.253 4.350 0.007 0.000 0.197 70 E C 1.131 177.605 176.600 -0.210 0.000 1.007 70 E CA 0.502 56.874 56.400 -0.046 0.000 0.849 70 E CB 0.120 29.873 29.700 0.089 0.000 0.774 70 E HN 0.422 nan 8.360 nan 0.000 0.506 71 G N 0.348 109.053 108.800 -0.159 0.000 2.179 71 G HA2 -0.240 3.724 3.960 0.007 0.000 0.220 71 G HA3 -0.240 3.724 3.960 0.007 0.000 0.220 71 G C 0.003 174.757 174.900 -0.243 0.000 0.990 71 G CA -0.373 44.603 45.100 -0.205 0.000 0.646 71 G HN 0.124 nan 8.290 nan 0.000 0.517 72 F N 0.247 120.207 119.950 0.016 0.000 2.563 72 F HA 0.532 5.062 4.527 0.005 0.000 0.363 72 F C 0.847 176.668 175.800 0.035 0.000 1.123 72 F CA 0.406 58.424 58.000 0.031 0.000 1.307 72 F CB 1.437 40.463 39.000 0.043 0.000 1.115 72 F HN 0.168 nan 8.300 nan 0.000 0.592 73 V N 5.202 125.256 119.914 0.234 0.000 2.971 73 V HA 0.536 4.660 4.120 0.007 0.000 0.309 73 V C -1.235 174.938 176.094 0.131 0.000 1.130 73 V CA -1.006 61.376 62.300 0.138 0.000 0.964 73 V CB 2.248 34.113 31.823 0.071 0.000 1.029 73 V HN 0.566 nan 8.190 nan 0.000 0.427 74 L N 5.775 127.057 121.223 0.099 0.000 2.288 74 L HA 0.330 4.674 4.340 0.007 0.000 0.283 74 L C 1.721 178.619 176.870 0.046 0.000 1.072 74 L CA 0.180 55.063 54.840 0.072 0.000 0.862 74 L CB 1.283 43.385 42.059 0.072 0.000 1.245 74 L HN 0.967 nan 8.230 nan 0.000 0.432 75 T N -3.020 111.558 114.554 0.041 0.000 2.897 75 T HA -0.205 4.149 4.350 0.007 0.000 0.271 75 T C 1.741 176.445 174.700 0.007 0.000 1.084 75 T CA 1.187 63.303 62.100 0.026 0.000 1.123 75 T CB -0.502 68.384 68.868 0.030 0.000 0.865 75 T HN 0.821 nan 8.240 nan 0.000 0.496 76 C N -0.891 118.410 119.300 0.002 0.000 2.456 76 C HA 0.419 4.883 4.460 0.007 0.000 0.279 76 C C 2.055 177.033 174.990 -0.020 0.000 1.427 76 C CA -0.340 58.661 59.018 -0.027 0.000 1.778 76 C CB -1.598 26.127 27.740 -0.025 0.000 1.842 76 C HN 0.472 nan 8.230 nan 0.000 0.531 77 I N 0.365 120.937 120.570 0.002 0.000 4.456 77 I HA 0.428 4.602 4.170 0.007 0.000 0.329 77 I C 1.454 177.579 176.117 0.013 0.000 1.313 77 I CA 0.315 61.620 61.300 0.008 0.000 1.205 77 I CB 0.122 38.135 38.000 0.021 0.000 1.179 77 I HN 0.271 nan 8.210 nan 0.000 0.419 78 A N 1.517 124.346 122.820 0.016 0.000 2.450 78 A HA 0.576 4.901 4.320 0.007 0.000 0.255 78 A C -0.227 177.363 177.584 0.010 0.000 1.096 78 A CA 0.185 52.230 52.037 0.014 0.000 0.778 78 A CB -0.258 18.752 19.000 0.017 0.000 1.031 78 A HN 0.241 nan 8.150 nan 0.000 0.494 79 I N 4.376 124.949 120.570 0.005 0.000 2.474 79 I HA 0.363 4.537 4.170 0.007 0.000 0.294 79 I C -2.174 173.929 176.117 -0.024 0.000 1.005 79 I CA -2.379 58.928 61.300 0.011 0.000 1.113 79 I CB 2.470 40.485 38.000 0.025 0.000 1.289 79 I HN 0.457 nan 8.210 nan 0.000 0.436 80 P HA 0.189 nan 4.420 nan 0.000 0.279 80 P C -0.476 176.598 177.300 -0.377 0.000 1.239 80 P CA -0.109 62.883 63.100 -0.180 0.000 0.789 80 P CB 1.154 32.766 31.700 -0.146 0.000 0.933 81 E N 0.120 120.032 120.200 -0.480 0.000 2.511 81 E HA 0.103 4.458 4.350 0.007 0.000 0.209 81 E C 0.511 176.660 176.600 -0.752 0.000 0.986 81 E CA 0.086 56.203 56.400 -0.472 0.000 0.974 81 E CB 0.595 30.171 29.700 -0.207 0.000 1.030 81 E HN 0.596 nan 8.360 nan 0.000 0.490 82 S N -0.554 114.595 115.700 -0.920 0.000 2.724 82 S HA 0.255 4.729 4.470 0.007 0.000 0.278 82 S C -1.329 173.051 174.600 -0.365 0.000 1.190 82 S CA -1.092 56.736 58.200 -0.620 0.000 0.860 82 S CB 1.235 64.309 63.200 -0.211 0.000 1.206 82 S HN -0.204 nan 8.310 nan 0.000 0.507 83 D N 0.551 120.947 120.400 -0.008 0.000 2.399 83 D HA 0.609 5.253 4.640 0.007 0.000 0.241 83 D C -0.486 175.805 176.300 -0.014 0.000 1.133 83 D CA 0.395 54.439 54.000 0.074 0.000 0.890 83 D CB 0.366 41.218 40.800 0.087 0.000 1.201 83 D HN 0.494 nan 8.370 nan 0.000 0.432 84 L N 0.713 121.939 121.223 0.004 0.000 2.376 84 L HA 0.539 4.883 4.340 0.007 0.000 0.258 84 L C -0.954 175.916 176.870 -0.000 0.000 1.013 84 L CA -1.064 53.767 54.840 -0.015 0.000 0.822 84 L CB 2.423 44.472 42.059 -0.017 0.000 1.388 84 L HN 0.000 nan 8.230 nan 0.000 0.413 85 V N 3.477 123.384 119.914 -0.011 0.000 2.443 85 V HA 0.517 4.641 4.120 0.007 0.000 0.293 85 V C -0.580 175.505 176.094 -0.014 0.000 1.021 85 V CA -0.383 61.911 62.300 -0.010 0.000 0.848 85 V CB 1.974 33.787 31.823 -0.017 0.000 0.998 85 V HN 0.378 nan 8.190 nan 0.000 0.424 86 I N 3.560 124.129 120.570 -0.002 0.000 2.545 86 I HA 0.493 4.667 4.170 0.007 0.000 0.292 86 I C 0.036 176.164 176.117 0.018 0.000 1.040 86 I CA -0.619 60.683 61.300 0.002 0.000 1.068 86 I CB 2.385 40.395 38.000 0.017 0.000 1.251 86 I HN 0.613 nan 8.210 nan 0.000 0.424 87 E N 3.680 123.890 120.200 0.018 0.000 2.200 87 E HA 0.350 4.704 4.350 0.007 0.000 0.283 87 E C -0.015 176.638 176.600 0.088 0.000 1.015 87 E CA -0.316 56.111 56.400 0.045 0.000 0.819 87 E CB 1.579 31.294 29.700 0.025 0.000 1.081 87 E HN 0.678 nan 8.360 nan 0.000 0.397 88 T N 0.076 114.714 114.554 0.139 0.000 2.923 88 T HA 0.263 4.617 4.350 0.007 0.000 0.281 88 T C 0.012 174.891 174.700 0.298 0.000 0.995 88 T CA -0.641 61.581 62.100 0.203 0.000 0.985 88 T CB 0.595 69.620 68.868 0.261 0.000 1.114 88 T HN 0.712 nan 8.240 nan 0.000 0.548 89 H N -1.024 118.088 119.070 0.070 0.000 2.826 89 H HA -0.089 4.472 4.556 0.009 0.000 0.306 89 H C 0.911 176.284 175.328 0.075 0.000 1.235 89 H CA 0.673 56.760 56.048 0.065 0.000 1.150 89 H CB -1.494 28.302 29.762 0.057 0.000 1.409 89 H HN 0.515 nan 8.280 nan 0.000 0.420 90 K N 0.361 120.864 120.400 0.172 0.000 2.366 90 K HA -0.067 4.258 4.320 0.007 0.000 0.198 90 K C 1.936 178.608 176.600 0.119 0.000 1.044 90 K CA 0.831 57.225 56.287 0.178 0.000 0.973 90 K CB 0.166 32.829 32.500 0.272 0.000 0.767 90 K HN 0.635 nan 8.250 nan 0.000 0.475 91 E N 1.526 121.774 120.200 0.080 0.000 2.150 91 E HA -0.161 4.193 4.350 0.007 0.000 0.193 91 E C 0.698 177.351 176.600 0.089 0.000 0.985 91 E CA 0.789 57.221 56.400 0.054 0.000 0.814 91 E CB 0.171 29.888 29.700 0.029 0.000 0.752 91 E HN 0.277 nan 8.360 nan 0.000 0.466 92 E N 0.413 120.673 120.200 0.101 0.000 2.527 92 E HA -0.115 4.239 4.350 0.007 0.000 0.204 92 E C -0.708 175.951 176.600 0.098 0.000 1.132 92 E CA 0.466 56.930 56.400 0.107 0.000 0.905 92 E CB -0.013 29.757 29.700 0.116 0.000 0.875 92 E HN 0.294 nan 8.360 nan 0.000 0.548 93 E N -0.031 120.220 120.200 0.085 0.000 2.640 93 E HA 0.224 4.578 4.350 0.007 0.000 0.360 93 E C -0.485 176.110 176.600 -0.009 0.000 1.014 93 E CA -0.217 56.216 56.400 0.056 0.000 0.757 93 E CB 0.836 30.582 29.700 0.075 0.000 1.565 93 E HN 0.161 nan 8.360 nan 0.000 0.381 94 L N 1.720 122.882 121.223 -0.101 0.000 3.768 94 L HA -0.169 4.175 4.340 0.007 0.000 0.418 94 L C 0.001 176.633 176.870 -0.396 0.000 0.864 94 L CA 0.360 55.013 54.840 -0.312 0.000 1.827 94 L CB -2.211 39.713 42.059 -0.225 0.000 1.659 94 L HN 0.511 nan 8.230 nan 0.000 0.510 95 F N 0.000 119.937 119.950 -0.021 0.000 2.286 95 F HA 0.000 4.530 4.527 0.006 0.000 0.279 95 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 95 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 95 F HN 0.000 nan 8.300 nan 0.000 0.574