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 1swc_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AXXXXESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 16 G C 0.000 174.818 174.900 -0.136 0.000 0.946 16 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 17 I N 1.764 122.081 120.570 -0.421 0.000 2.353 17 I HA 0.006 4.178 4.170 0.004 0.000 0.248 17 I C 1.304 177.438 176.117 0.028 0.000 1.119 17 I CA 0.892 62.027 61.300 -0.275 0.000 1.417 17 I CB -0.211 37.426 38.000 -0.605 0.000 1.078 17 I HN -0.032 nan 8.210 nan 0.000 0.421 18 T N 1.930 116.420 114.554 -0.107 0.000 2.871 18 T HA 0.395 4.748 4.350 0.004 0.000 0.296 18 T C 0.305 174.956 174.700 -0.081 0.000 0.998 18 T CA 0.813 62.868 62.100 -0.076 0.000 1.162 18 T CB 0.407 69.216 68.868 -0.099 0.000 0.947 18 T HN 0.670 nan 8.240 nan 0.000 0.536 19 G N 2.576 111.314 108.800 -0.104 0.000 2.352 19 G HA2 0.315 4.277 3.960 0.004 0.000 0.283 19 G HA3 0.315 4.277 3.960 0.004 0.000 0.283 19 G C -1.037 173.620 174.900 -0.406 0.000 1.308 19 G CA -0.911 44.016 45.100 -0.290 0.000 0.892 19 G HN 0.622 nan 8.290 nan 0.000 0.504 20 T N 0.717 114.895 114.554 -0.626 0.000 2.771 20 T HA 0.615 4.967 4.350 0.004 0.000 0.281 20 T C -1.186 172.829 174.700 -1.143 0.000 0.982 20 T CA 0.147 61.813 62.100 -0.723 0.000 0.978 20 T CB 0.807 69.347 68.868 -0.547 0.000 0.930 20 T HN 0.437 nan 8.240 nan 0.000 0.447 21 W N 2.245 122.897 121.300 -1.080 0.000 2.761 21 W HA 0.661 5.322 4.660 0.002 0.000 0.340 21 W C -1.176 174.864 176.519 -0.799 0.000 1.072 21 W CA -0.884 55.911 57.345 -0.917 0.000 1.215 21 W CB 1.205 29.958 29.460 -1.178 0.000 1.420 21 W HN 0.554 nan 8.180 nan 0.000 0.519 22 Y N 2.267 122.710 120.300 0.239 0.000 2.442 22 Y HA 0.321 4.872 4.550 0.003 0.000 0.344 22 Y C 0.337 176.399 175.900 0.270 0.000 0.976 22 Y CA -1.400 56.821 58.100 0.201 0.000 1.040 22 Y CB 1.305 39.809 38.460 0.072 0.000 1.228 22 Y HN 0.428 nan 8.280 nan 0.000 0.451 23 N N 0.544 119.441 118.700 0.328 0.000 2.604 23 N HA 0.152 4.895 4.740 0.004 0.000 0.297 23 N C 0.155 175.713 175.510 0.081 0.000 1.266 23 N CA -0.765 52.315 53.050 0.050 0.000 0.961 23 N CB 0.588 38.950 38.487 -0.208 0.000 1.166 23 N HN 0.723 nan 8.380 nan 0.000 0.601 24 Q N -0.840 118.974 119.800 0.023 0.000 2.561 24 Q HA 0.039 4.382 4.340 0.004 0.000 0.217 24 Q C -0.368 175.663 176.000 0.052 0.000 0.980 24 Q CA 0.543 56.372 55.803 0.043 0.000 0.927 24 Q CB -0.769 27.991 28.738 0.036 0.000 0.980 24 Q HN 0.521 nan 8.270 nan 0.000 0.525 25 L N -5.420 115.842 121.223 0.066 0.000 3.305 25 L HA 0.464 4.807 4.340 0.004 0.000 0.215 25 L C -0.039 176.880 176.870 0.082 0.000 1.032 25 L CA 0.245 55.122 54.840 0.063 0.000 1.264 25 L CB -0.360 41.728 42.059 0.049 0.000 1.536 25 L HN 0.091 nan 8.230 nan 0.000 0.685 26 G N 0.176 109.035 108.800 0.097 0.000 2.992 26 G HA2 -0.161 3.802 3.960 0.004 0.000 0.229 26 G HA3 -0.161 3.802 3.960 0.004 0.000 0.229 26 G C 0.169 175.159 174.900 0.149 0.000 1.969 26 G CA -0.094 45.070 45.100 0.107 0.000 1.603 26 G HN 0.785 nan 8.290 nan 0.000 0.573 27 S N 1.904 117.702 115.700 0.164 0.000 2.711 27 S HA 0.395 4.868 4.470 0.004 0.000 0.320 27 S C 0.168 174.835 174.600 0.113 0.000 1.240 27 S CA 1.313 59.603 58.200 0.150 0.000 1.034 27 S CB 0.427 63.791 63.200 0.273 0.000 0.741 27 S HN 0.920 nan 8.310 nan 0.000 0.496 28 T N 4.199 118.727 114.554 -0.042 0.000 2.876 28 T HA 0.666 5.018 4.350 0.004 0.000 0.289 28 T C -0.570 173.986 174.700 -0.240 0.000 1.014 28 T CA -0.588 61.459 62.100 -0.089 0.000 0.986 28 T CB 0.833 69.694 68.868 -0.013 0.000 1.021 28 T HN 0.503 nan 8.240 nan 0.000 0.458 29 F N 0.837 120.553 119.950 -0.391 0.000 2.588 29 F HA 0.894 5.422 4.527 0.002 0.000 0.310 29 F C -1.935 173.705 175.800 -0.268 0.000 1.082 29 F CA -1.706 56.062 58.000 -0.388 0.000 0.929 29 F CB 0.817 39.525 39.000 -0.487 0.000 1.254 29 F HN 0.288 nan 8.300 nan 0.000 0.455 30 I N 4.177 124.729 120.570 -0.030 0.000 2.389 30 I HA 0.680 4.852 4.170 0.004 0.000 0.288 30 I C -0.705 175.426 176.117 0.023 0.000 0.999 30 I CA -0.942 60.309 61.300 -0.081 0.000 1.129 30 I CB 1.488 39.440 38.000 -0.081 0.000 1.288 30 I HN 0.703 nan 8.210 nan 0.000 0.444 31 V N 4.872 124.783 119.914 -0.005 0.000 3.007 31 V HA 0.674 4.797 4.120 0.004 0.000 0.311 31 V C -0.756 175.300 176.094 -0.063 0.000 1.120 31 V CA -0.081 62.205 62.300 -0.025 0.000 0.980 31 V CB 2.770 34.587 31.823 -0.010 0.000 1.033 31 V HN 0.794 nan 8.190 nan 0.000 0.429 32 T N 5.091 119.598 114.554 -0.079 0.000 2.792 32 T HA 0.670 5.023 4.350 0.004 0.000 0.280 32 T C -0.242 174.399 174.700 -0.099 0.000 0.990 32 T CA 0.104 62.157 62.100 -0.079 0.000 0.960 32 T CB 1.376 70.213 68.868 -0.050 0.000 0.939 32 T HN 1.105 nan 8.240 nan 0.000 0.439 33 A N 3.086 125.816 122.820 -0.149 0.000 2.391 33 A HA 0.668 4.991 4.320 0.004 0.000 0.316 33 A C 0.908 178.495 177.584 0.006 0.000 1.381 33 A CA -0.614 51.297 52.037 -0.210 0.000 0.998 33 A CB -0.257 18.397 19.000 -0.576 0.000 1.147 33 A HN 0.926 nan 8.150 nan 0.000 0.545 34 G N 0.631 109.507 108.800 0.127 0.000 2.569 34 G HA2 0.449 4.411 3.960 0.004 0.000 0.249 34 G HA3 0.449 4.411 3.960 0.004 0.000 0.249 34 G C 1.119 176.128 174.900 0.182 0.000 1.216 34 G CA 0.080 45.254 45.100 0.123 0.000 0.845 34 G HN 1.212 nan 8.290 nan 0.000 0.568 35 A N 0.796 123.674 122.820 0.097 0.000 1.978 35 A HA -0.111 4.211 4.320 0.004 0.000 0.220 35 A C 1.875 179.476 177.584 0.029 0.000 1.170 35 A CA 2.085 54.164 52.037 0.070 0.000 0.636 35 A CB -0.214 18.809 19.000 0.037 0.000 0.810 35 A HN 0.693 nan 8.150 nan 0.000 0.448 36 D N -2.210 118.203 120.400 0.021 0.000 2.319 36 D HA 0.269 4.911 4.640 0.004 0.000 0.230 36 D C 1.086 177.343 176.300 -0.072 0.000 1.094 36 D CA 0.900 54.887 54.000 -0.022 0.000 0.856 36 D CB -0.451 40.346 40.800 -0.005 0.000 0.915 36 D HN 0.788 nan 8.370 nan 0.000 0.517 37 G N -0.246 108.480 108.800 -0.123 0.000 2.175 37 G HA2 -0.148 3.815 3.960 0.004 0.000 0.244 37 G HA3 -0.148 3.815 3.960 0.004 0.000 0.244 37 G C 0.465 175.366 174.900 0.002 0.000 0.982 37 G CA 0.069 44.956 45.100 -0.355 0.000 0.641 37 G HN 0.795 nan 8.290 nan 0.000 0.527 38 A N 0.149 123.049 122.820 0.134 0.000 2.388 38 A HA 0.747 5.070 4.320 0.004 0.000 0.257 38 A C -0.198 177.511 177.584 0.210 0.000 1.095 38 A CA 0.060 52.185 52.037 0.147 0.000 0.791 38 A CB 0.775 19.820 19.000 0.076 0.000 1.029 38 A HN 0.826 nan 8.150 nan 0.000 0.489 39 L N 2.192 123.492 121.223 0.127 0.000 2.333 39 L HA 0.648 4.990 4.340 0.004 0.000 0.280 39 L C 0.456 177.313 176.870 -0.022 0.000 1.004 39 L CA 0.275 55.123 54.840 0.013 0.000 0.820 39 L CB 1.640 43.684 42.059 -0.024 0.000 1.247 39 L HN 0.885 nan 8.230 nan 0.000 0.416 40 T N 0.135 114.658 114.554 -0.051 0.000 2.921 40 T HA 0.965 5.318 4.350 0.004 0.000 0.297 40 T C -0.202 174.456 174.700 -0.070 0.000 1.013 40 T CA -0.230 61.841 62.100 -0.049 0.000 0.990 40 T CB 2.115 70.969 68.868 -0.023 0.000 1.023 40 T HN 0.887 nan 8.240 nan 0.000 0.447 41 G N 0.696 109.453 108.800 -0.072 0.000 2.435 41 G HA2 0.573 4.536 3.960 0.004 0.000 0.296 41 G HA3 0.573 4.536 3.960 0.004 0.000 0.296 41 G C -1.445 173.436 174.900 -0.032 0.000 1.240 41 G CA -0.620 44.445 45.100 -0.058 0.000 0.872 41 G HN 0.844 nan 8.290 nan 0.000 0.480 42 T N 0.004 114.557 114.554 -0.001 0.000 2.921 42 T HA 0.558 4.910 4.350 0.004 0.000 0.297 42 T C -2.012 172.762 174.700 0.124 0.000 1.013 42 T CA -0.175 61.958 62.100 0.054 0.000 0.990 42 T CB 1.362 70.253 68.868 0.038 0.000 1.023 42 T HN 0.512 nan 8.240 nan 0.000 0.447 43 Y N 2.300 122.629 120.300 0.049 0.000 2.335 43 Y HA 0.538 5.089 4.550 0.001 0.000 0.338 43 Y C 0.021 176.078 175.900 0.262 0.000 0.977 43 Y CA -0.863 57.312 58.100 0.125 0.000 1.114 43 Y CB 1.321 39.803 38.460 0.035 0.000 1.182 43 Y HN 0.569 nan 8.280 nan 0.000 0.463 44 E N 2.623 122.886 120.200 0.105 0.000 2.063 44 E HA 0.158 4.510 4.350 0.004 0.000 0.265 44 E C 0.011 176.746 176.600 0.226 0.000 0.919 44 E CA -0.250 56.265 56.400 0.191 0.000 0.756 44 E CB 0.682 30.430 29.700 0.080 0.000 1.120 44 E HN 0.646 nan 8.360 nan 0.000 0.414 45 S N 2.602 118.603 115.700 0.502 0.000 2.786 45 S HA 0.402 4.875 4.470 0.004 0.000 0.223 45 S C 0.399 175.155 174.600 0.259 0.000 0.956 45 S CA 0.287 58.778 58.200 0.485 0.000 0.961 45 S CB -0.106 63.414 63.200 0.534 0.000 0.784 45 S HN 0.506 nan 8.310 nan 0.000 0.519 52 S N 0.718 116.416 115.700 -0.004 0.000 2.622 52 S HA 0.324 4.797 4.470 0.004 0.000 0.236 52 S C 0.352 175.000 174.600 0.079 0.000 0.956 52 S CA -0.231 58.035 58.200 0.110 0.000 0.971 52 S CB 0.213 63.515 63.200 0.170 0.000 0.782 52 S HN 0.047 nan 8.310 nan 0.000 0.468 53 R N 1.001 121.407 120.500 -0.157 0.000 2.393 53 R HA 0.594 4.936 4.340 0.004 0.000 0.310 53 R C -1.561 174.565 176.300 -0.291 0.000 0.968 53 R CA -0.366 55.698 56.100 -0.061 0.000 0.867 53 R CB 0.923 31.224 30.300 0.000 0.000 1.124 53 R HN 0.259 nan 8.270 nan 0.000 0.450 54 Y N 0.411 120.814 120.300 0.172 0.000 2.576 54 Y HA 0.294 4.845 4.550 0.003 0.000 0.346 54 Y C -0.053 175.860 175.900 0.022 0.000 1.018 54 Y CA -1.011 57.139 58.100 0.082 0.000 1.050 54 Y CB 1.426 39.901 38.460 0.024 0.000 1.280 54 Y HN 0.141 nan 8.280 nan 0.000 0.474 55 V N 3.913 123.907 119.914 0.134 0.000 2.572 55 V HA 0.175 4.298 4.120 0.004 0.000 0.291 55 V C -0.269 175.823 176.094 -0.004 0.000 1.039 55 V CA -0.142 62.183 62.300 0.043 0.000 1.055 55 V CB 0.356 32.188 31.823 0.014 0.000 0.969 55 V HN 0.550 nan 8.190 nan 0.000 0.482 56 L N 3.878 125.083 121.223 -0.029 0.000 2.342 56 L HA 0.984 5.327 4.340 0.004 0.000 0.271 56 L C -0.402 176.433 176.870 -0.058 0.000 1.008 56 L CA 0.054 54.850 54.840 -0.073 0.000 0.818 56 L CB 2.323 44.258 42.059 -0.207 0.000 1.296 56 L HN 0.535 nan 8.230 nan 0.000 0.427 57 T N 1.407 115.957 114.554 -0.008 0.000 2.933 57 T HA 0.890 5.243 4.350 0.004 0.000 0.305 57 T C -0.486 174.264 174.700 0.083 0.000 1.092 57 T CA 0.130 62.237 62.100 0.012 0.000 1.008 57 T CB 1.339 70.213 68.868 0.011 0.000 1.102 57 T HN 1.310 nan 8.240 nan 0.000 0.469 58 G N 2.699 111.549 108.800 0.083 0.000 2.634 58 G HA2 0.715 4.678 3.960 0.004 0.000 0.309 58 G HA3 0.715 4.678 3.960 0.004 0.000 0.309 58 G C -1.976 173.001 174.900 0.130 0.000 1.299 58 G CA -0.723 44.463 45.100 0.144 0.000 0.798 58 G HN 0.675 nan 8.290 nan 0.000 0.490 59 R N -1.111 119.487 120.500 0.163 0.000 2.771 59 R HA 0.643 4.986 4.340 0.004 0.000 0.274 59 R C -1.601 174.846 176.300 0.245 0.000 0.987 59 R CA -0.676 55.518 56.100 0.157 0.000 0.908 59 R CB 1.582 31.928 30.300 0.077 0.000 1.213 59 R HN 0.883 nan 8.270 nan 0.000 0.468 60 Y N -2.238 118.084 120.300 0.036 0.000 2.625 60 Y HA 0.448 5.000 4.550 0.004 0.000 0.338 60 Y C -0.881 175.039 175.900 0.033 0.000 1.123 60 Y CA -1.592 56.532 58.100 0.040 0.000 1.046 60 Y CB 1.078 39.551 38.460 0.022 0.000 1.299 60 Y HN 0.409 nan 8.280 nan 0.000 0.464 61 D N 1.457 121.834 120.400 -0.037 0.000 2.359 61 D HA 0.136 4.778 4.640 0.004 0.000 0.250 61 D C 0.744 176.911 176.300 -0.222 0.000 1.264 61 D CA 0.516 54.446 54.000 -0.116 0.000 0.911 61 D CB 0.792 41.615 40.800 0.037 0.000 1.056 61 D HN 0.689 nan 8.370 nan 0.000 0.499 62 S N 2.281 117.689 115.700 -0.487 0.000 2.561 62 S HA 0.125 4.598 4.470 0.004 0.000 0.225 62 S C 0.928 175.490 174.600 -0.063 0.000 0.977 62 S CA -0.011 57.976 58.200 -0.354 0.000 0.926 62 S CB 0.285 63.228 63.200 -0.429 0.000 0.769 62 S HN 0.429 nan 8.310 nan 0.000 0.533 63 A N 2.526 125.320 122.820 -0.043 0.000 3.317 63 A HA 0.583 4.905 4.320 0.004 0.000 0.307 63 A C -2.663 174.938 177.584 0.028 0.000 1.003 63 A CA -1.334 50.706 52.037 0.005 0.000 0.882 63 A CB 0.372 19.366 19.000 -0.009 0.000 1.136 63 A HN 0.359 nan 8.150 nan 0.000 0.488 64 P HA 0.417 nan 4.420 nan 0.000 0.274 64 P C 0.401 177.739 177.300 0.062 0.000 1.237 64 P CA -0.005 63.141 63.100 0.076 0.000 0.793 64 P CB 0.904 32.678 31.700 0.123 0.000 0.977 65 A N 1.673 124.526 122.820 0.056 0.000 2.507 65 A HA 0.251 4.574 4.320 0.004 0.000 0.235 65 A C 1.092 178.707 177.584 0.051 0.000 1.070 65 A CA 0.533 52.598 52.037 0.046 0.000 0.768 65 A CB -0.686 18.339 19.000 0.041 0.000 1.011 65 A HN 0.642 nan 8.150 nan 0.000 0.502 66 T N -1.596 112.983 114.554 0.042 0.000 3.243 66 T HA 0.243 4.595 4.350 0.004 0.000 0.264 66 T C -0.045 174.677 174.700 0.037 0.000 1.000 66 T CA 0.379 62.504 62.100 0.043 0.000 0.901 66 T CB -0.241 68.650 68.868 0.037 0.000 1.083 66 T HN 0.704 nan 8.240 nan 0.000 0.559 67 D N 0.264 120.686 120.400 0.035 0.000 2.368 67 D HA 0.334 4.976 4.640 0.004 0.000 0.218 67 D C 1.575 177.892 176.300 0.028 0.000 1.112 67 D CA 0.084 54.102 54.000 0.029 0.000 0.834 67 D CB -0.294 40.521 40.800 0.026 0.000 0.953 67 D HN 0.455 nan 8.370 nan 0.000 0.505 68 G N -0.648 108.172 108.800 0.033 0.000 2.201 68 G HA2 -0.228 3.735 3.960 0.004 0.000 0.212 68 G HA3 -0.228 3.735 3.960 0.004 0.000 0.212 68 G C 0.369 175.287 174.900 0.030 0.000 0.994 68 G CA -0.010 45.108 45.100 0.028 0.000 0.644 68 G HN 0.353 nan 8.290 nan 0.000 0.508 69 S N 0.802 116.524 115.700 0.038 0.000 2.585 69 S HA 0.560 5.033 4.470 0.004 0.000 0.273 69 S C 1.128 175.762 174.600 0.057 0.000 1.339 69 S CA 0.268 58.494 58.200 0.043 0.000 1.028 69 S CB 1.192 64.419 63.200 0.046 0.000 0.906 69 S HN 1.188 nan 8.310 nan 0.000 0.528 70 G N 1.058 109.892 108.800 0.057 0.000 2.616 70 G HA2 0.401 4.364 3.960 0.004 0.000 0.268 70 G HA3 0.401 4.364 3.960 0.004 0.000 0.268 70 G C -0.663 174.315 174.900 0.131 0.000 1.213 70 G CA -0.478 44.668 45.100 0.076 0.000 0.926 70 G HN 0.589 nan 8.290 nan 0.000 0.523 71 T N 0.775 115.452 114.554 0.205 0.000 2.753 71 T HA 0.553 4.906 4.350 0.004 0.000 0.297 71 T C 0.543 175.381 174.700 0.230 0.000 0.981 71 T CA -0.053 62.197 62.100 0.250 0.000 0.956 71 T CB 1.170 70.258 68.868 0.368 0.000 0.936 71 T HN 0.809 nan 8.240 nan 0.000 0.463 72 A N 5.171 128.097 122.820 0.177 0.000 2.477 72 A HA 0.679 5.001 4.320 0.004 0.000 0.246 72 A C 0.095 177.794 177.584 0.192 0.000 1.078 72 A CA -0.373 51.758 52.037 0.156 0.000 0.770 72 A CB -0.065 18.999 19.000 0.108 0.000 1.011 72 A HN 0.813 nan 8.150 nan 0.000 0.494 73 L N -0.870 120.467 121.223 0.191 0.000 2.765 73 L HA 1.022 5.365 4.340 0.004 0.000 0.263 73 L C -0.301 176.687 176.870 0.197 0.000 1.068 73 L CA -0.054 54.921 54.840 0.226 0.000 0.903 73 L CB 0.902 43.121 42.059 0.267 0.000 1.512 73 L HN 1.252 nan 8.230 nan 0.000 0.404 74 G N -0.591 108.348 108.800 0.232 0.000 2.703 74 G HA2 0.660 4.622 3.960 0.004 0.000 0.294 74 G HA3 0.660 4.622 3.960 0.004 0.000 0.294 74 G C -2.476 172.604 174.900 0.299 0.000 1.451 74 G CA -0.143 45.063 45.100 0.176 0.000 0.869 74 G HN 1.255 nan 8.290 nan 0.000 0.516 75 W N -0.159 121.170 121.300 0.048 0.000 3.074 75 W HA 0.813 5.475 4.660 0.002 0.000 0.332 75 W C -1.086 175.490 176.519 0.095 0.000 1.253 75 W CA -1.253 56.086 57.345 -0.010 0.000 1.180 75 W CB 1.081 30.429 29.460 -0.187 0.000 1.445 75 W HN 0.603 nan 8.180 nan 0.000 0.573 76 T N 1.823 116.518 114.554 0.236 0.000 2.876 76 T HA 0.648 5.000 4.350 0.004 0.000 0.289 76 T C -1.422 173.323 174.700 0.075 0.000 1.014 76 T CA -0.676 61.474 62.100 0.083 0.000 0.986 76 T CB 1.824 70.689 68.868 -0.004 0.000 1.021 76 T HN 0.455 nan 8.240 nan 0.000 0.458 77 V N 1.897 121.748 119.914 -0.104 0.000 2.525 77 V HA 0.729 4.852 4.120 0.004 0.000 0.299 77 V C -0.097 175.561 176.094 -0.727 0.000 1.034 77 V CA -1.061 60.960 62.300 -0.464 0.000 0.863 77 V CB 1.549 32.851 31.823 -0.868 0.000 0.999 77 V HN 1.120 nan 8.190 nan 0.000 0.423 78 A N 3.851 126.358 122.820 -0.523 0.000 2.289 78 A HA 0.591 4.913 4.320 0.004 0.000 0.298 78 A C -0.548 176.735 177.584 -0.502 0.000 1.208 78 A CA -0.408 51.372 52.037 -0.428 0.000 0.845 78 A CB 0.208 19.112 19.000 -0.160 0.000 1.125 78 A HN 0.928 nan 8.150 nan 0.000 0.517 79 W N 2.895 124.071 121.300 -0.207 0.000 1.564 79 W HA 0.312 4.982 4.660 0.017 0.000 0.448 79 W C 0.784 177.269 176.519 -0.057 0.000 0.601 79 W CA -0.002 57.106 57.345 -0.396 0.000 2.326 79 W CB 0.190 29.396 29.460 -0.422 0.000 1.355 79 W HN 0.558 nan 8.180 nan 0.000 0.382 80 K N 2.876 123.432 120.400 0.259 0.000 2.443 80 K HA 0.235 4.558 4.320 0.004 0.000 0.252 80 K C -0.648 176.148 176.600 0.326 0.000 0.933 80 K CA -0.472 55.984 56.287 0.282 0.000 0.792 80 K CB 1.102 33.668 32.500 0.110 0.000 1.185 80 K HN 0.235 nan 8.250 nan 0.000 0.425 81 N N 1.466 120.288 118.700 0.203 0.000 3.167 81 N HA 0.217 4.959 4.740 0.004 0.000 0.323 81 N C -0.211 175.210 175.510 -0.147 0.000 1.478 81 N CA -0.713 52.316 53.050 -0.035 0.000 0.753 81 N CB -0.024 38.323 38.487 -0.234 0.000 1.721 81 N HN 0.431 nan 8.380 nan 0.000 0.618 82 N N -1.578 116.889 118.700 -0.389 0.000 2.521 82 N HA 0.062 4.805 4.740 0.004 0.000 0.188 82 N C -0.154 175.030 175.510 -0.544 0.000 1.146 82 N CA 0.625 53.383 53.050 -0.486 0.000 0.893 82 N CB -0.234 37.911 38.487 -0.571 0.000 0.975 82 N HN 0.436 nan 8.380 nan 0.000 0.451 83 Y N -0.014 120.276 120.300 -0.016 0.000 2.498 83 Y HA 0.342 4.894 4.550 0.004 0.000 0.259 83 Y C 0.604 176.517 175.900 0.021 0.000 1.086 83 Y CA -0.226 57.871 58.100 -0.005 0.000 1.287 83 Y CB 0.480 38.925 38.460 -0.024 0.000 1.146 83 Y HN -0.074 nan 8.280 nan 0.000 0.523 84 R N -0.014 120.580 120.500 0.156 0.000 2.716 84 R HA 0.458 4.800 4.340 0.004 0.000 0.271 84 R C -1.907 174.470 176.300 0.129 0.000 1.028 84 R CA -0.856 55.330 56.100 0.143 0.000 0.883 84 R CB 1.354 31.765 30.300 0.184 0.000 1.250 84 R HN -0.063 nan 8.270 nan 0.000 0.465 85 N N -0.376 118.343 118.700 0.031 0.000 2.549 85 N HA 0.370 5.113 4.740 0.004 0.000 0.290 85 N C -0.920 174.432 175.510 -0.263 0.000 1.122 85 N CA -0.139 52.855 53.050 -0.094 0.000 0.885 85 N CB 2.135 40.508 38.487 -0.190 0.000 1.455 85 N HN 0.729 nan 8.380 nan 0.000 0.521 86 A N 2.126 124.867 122.820 -0.131 0.000 2.308 86 A HA 0.182 4.504 4.320 0.004 0.000 0.217 86 A C -0.029 177.524 177.584 -0.051 0.000 1.216 86 A CA 0.099 52.071 52.037 -0.108 0.000 0.864 86 A CB -0.482 18.483 19.000 -0.057 0.000 0.902 86 A HN 0.788 nan 8.150 nan 0.000 0.499 87 H N -0.092 119.021 119.070 0.072 0.000 2.677 87 H HA -0.123 4.435 4.556 0.004 0.000 0.321 87 H C -0.425 174.930 175.328 0.045 0.000 1.171 87 H CA 0.933 57.008 56.048 0.046 0.000 1.139 87 H CB -2.044 27.732 29.762 0.023 0.000 1.515 87 H HN 0.411 nan 8.280 nan 0.000 0.423 88 S N -1.079 114.721 115.700 0.166 0.000 2.588 88 S HA 0.858 5.331 4.470 0.004 0.000 0.269 88 S C -0.717 174.006 174.600 0.206 0.000 1.157 88 S CA -0.224 58.079 58.200 0.171 0.000 0.824 88 S CB 2.921 66.218 63.200 0.162 0.000 1.126 88 S HN 0.713 nan 8.310 nan 0.000 0.464 89 A N 1.161 124.055 122.820 0.122 0.000 2.488 89 A HA 0.797 5.120 4.320 0.004 0.000 0.298 89 A C -0.869 176.678 177.584 -0.062 0.000 1.044 89 A CA -0.566 51.434 52.037 -0.062 0.000 0.693 89 A CB 1.656 20.601 19.000 -0.092 0.000 1.272 89 A HN 0.522 nan 8.150 nan 0.000 0.402 90 T N 2.107 116.535 114.554 -0.210 0.000 2.823 90 T HA 0.688 5.040 4.350 0.004 0.000 0.279 90 T C 0.014 174.390 174.700 -0.540 0.000 0.998 90 T CA 0.004 61.846 62.100 -0.430 0.000 0.994 90 T CB 1.261 69.699 68.868 -0.717 0.000 0.960 90 T HN 1.022 nan 8.240 nan 0.000 0.448 91 T N 0.803 115.065 114.554 -0.486 0.000 2.797 91 T HA 0.592 4.944 4.350 0.004 0.000 0.279 91 T C -0.822 173.589 174.700 -0.481 0.000 0.991 91 T CA -0.865 61.022 62.100 -0.355 0.000 0.979 91 T CB 0.910 69.675 68.868 -0.171 0.000 0.943 91 T HN 0.535 nan 8.240 nan 0.000 0.444 92 W N 1.928 122.895 121.300 -0.555 0.000 2.478 92 W HA 0.576 5.236 4.660 0.001 0.000 0.318 92 W C 0.089 176.325 176.519 -0.472 0.000 1.062 92 W CA -0.917 56.067 57.345 -0.601 0.000 1.210 92 W CB 2.127 30.789 29.460 -1.331 0.000 1.325 92 W HN 0.667 nan 8.180 nan 0.000 0.496 93 S N 1.703 117.394 115.700 -0.015 0.000 2.502 93 S HA 0.868 5.341 4.470 0.004 0.000 0.304 93 S C -0.049 174.598 174.600 0.080 0.000 1.097 93 S CA -0.008 58.203 58.200 0.019 0.000 1.045 93 S CB 1.387 64.591 63.200 0.008 0.000 1.019 93 S HN 0.766 nan 8.310 nan 0.000 0.481 94 G N 2.828 111.696 108.800 0.113 0.000 2.450 94 G HA2 0.508 4.471 3.960 0.004 0.000 0.273 94 G HA3 0.508 4.471 3.960 0.004 0.000 0.273 94 G C -2.146 172.851 174.900 0.162 0.000 1.221 94 G CA -0.642 44.545 45.100 0.146 0.000 0.900 94 G HN 0.849 nan 8.290 nan 0.000 0.483 95 Q N -1.293 118.613 119.800 0.176 0.000 2.377 95 Q HA 0.623 4.965 4.340 0.004 0.000 0.279 95 Q C -1.884 174.235 176.000 0.200 0.000 1.049 95 Q CA -1.062 54.848 55.803 0.179 0.000 0.825 95 Q CB 2.692 31.511 28.738 0.134 0.000 1.401 95 Q HN 0.761 nan 8.270 nan 0.000 0.404 96 Y N 1.268 121.617 120.300 0.082 0.000 2.308 96 Y HA 0.550 5.102 4.550 0.003 0.000 0.329 96 Y C -1.374 174.583 175.900 0.095 0.000 1.111 96 Y CA -0.654 57.481 58.100 0.058 0.000 1.179 96 Y CB 1.448 39.923 38.460 0.024 0.000 1.201 96 Y HN 0.506 nan 8.280 nan 0.000 0.483 97 V N 7.800 127.363 119.914 -0.585 0.000 2.325 97 V HA 0.473 4.596 4.120 0.004 0.000 0.280 97 V C 0.547 176.214 176.094 -0.712 0.000 1.016 97 V CA -0.171 61.834 62.300 -0.491 0.000 0.818 97 V CB 0.682 32.410 31.823 -0.159 0.000 1.019 97 V HN 1.086 nan 8.190 nan 0.000 0.434 98 G N 2.809 111.190 108.800 -0.699 0.000 2.494 98 G HA2 0.703 4.665 3.960 0.004 0.000 0.270 98 G HA3 0.703 4.665 3.960 0.004 0.000 0.270 98 G C 0.559 175.411 174.900 -0.079 0.000 1.423 98 G CA 0.373 45.264 45.100 -0.348 0.000 1.055 98 G HN 1.490 nan 8.290 nan 0.000 0.536 99 G N -1.308 107.509 108.800 0.029 0.000 2.488 99 G HA2 0.209 4.171 3.960 0.004 0.000 0.237 99 G HA3 0.209 4.171 3.960 0.004 0.000 0.237 99 G C 1.331 176.249 174.900 0.030 0.000 1.209 99 G CA 1.393 46.511 45.100 0.030 0.000 0.929 99 G HN 1.768 nan 8.290 nan 0.000 0.578 100 A N -0.589 122.243 122.820 0.020 0.000 1.834 100 A HA 0.145 4.467 4.320 0.004 0.000 0.216 100 A C 1.491 179.088 177.584 0.022 0.000 1.203 100 A CA 2.403 54.451 52.037 0.018 0.000 0.621 100 A CB -0.401 18.607 19.000 0.014 0.000 0.841 100 A HN 0.765 nan 8.150 nan 0.000 0.446 101 E N 0.770 120.984 120.200 0.024 0.000 2.282 101 E HA 0.472 4.824 4.350 0.004 0.000 0.247 101 E C -0.568 176.065 176.600 0.055 0.000 1.113 101 E CA -0.238 56.186 56.400 0.040 0.000 1.095 101 E CB 0.122 29.845 29.700 0.039 0.000 1.328 101 E HN 0.480 nan 8.360 nan 0.000 0.463 102 A N 3.995 126.858 122.820 0.072 0.000 2.488 102 A HA 0.277 4.599 4.320 0.004 0.000 0.249 102 A C 0.412 178.161 177.584 0.274 0.000 1.083 102 A CA 0.092 52.199 52.037 0.117 0.000 0.768 102 A CB 0.244 19.367 19.000 0.206 0.000 1.017 102 A HN 0.667 nan 8.150 nan 0.000 0.496 103 R N 1.246 121.895 120.500 0.249 0.000 2.734 103 R HA 0.712 5.054 4.340 0.004 0.000 0.271 103 R C -1.875 174.581 176.300 0.260 0.000 1.021 103 R CA -0.907 55.435 56.100 0.404 0.000 0.893 103 R CB 1.108 31.574 30.300 0.276 0.000 1.244 103 R HN 0.421 nan 8.270 nan 0.000 0.464 104 I N 2.057 122.789 120.570 0.270 0.000 2.355 104 I HA 0.296 4.469 4.170 0.004 0.000 0.288 104 I C -0.793 175.536 176.117 0.353 0.000 0.999 104 I CA -1.068 60.361 61.300 0.215 0.000 1.163 104 I CB 1.816 39.828 38.000 0.020 0.000 1.316 104 I HN 0.453 nan 8.210 nan 0.000 0.454 105 N N 5.144 124.004 118.700 0.266 0.000 2.426 105 N HA 0.417 5.159 4.740 0.004 0.000 0.275 105 N C -0.368 175.315 175.510 0.288 0.000 1.019 105 N CA -0.269 52.938 53.050 0.262 0.000 0.941 105 N CB 1.973 40.559 38.487 0.165 0.000 1.123 105 N HN 0.613 nan 8.380 nan 0.000 0.486 106 T N -1.109 113.663 114.554 0.364 0.000 2.916 106 T HA 0.520 4.873 4.350 0.004 0.000 0.292 106 T C -0.424 174.452 174.700 0.294 0.000 1.055 106 T CA -0.884 61.429 62.100 0.355 0.000 1.009 106 T CB 2.073 71.273 68.868 0.553 0.000 1.118 106 T HN 0.290 nan 8.240 nan 0.000 0.497 107 Q N 0.806 120.714 119.800 0.181 0.000 2.348 107 Q HA 0.608 4.950 4.340 0.004 0.000 0.271 107 Q C -1.088 174.935 176.000 0.038 0.000 1.067 107 Q CA -1.032 54.797 55.803 0.043 0.000 0.839 107 Q CB 2.480 31.192 28.738 -0.044 0.000 1.354 107 Q HN 0.859 nan 8.270 nan 0.000 0.447 108 W N 1.230 122.451 121.300 -0.132 0.000 3.107 108 W HA 0.700 5.359 4.660 -0.002 0.000 0.331 108 W C -2.244 174.097 176.519 -0.297 0.000 1.204 108 W CA -1.006 56.114 57.345 -0.375 0.000 1.184 108 W CB 0.703 29.694 29.460 -0.782 0.000 1.421 108 W HN 0.439 nan 8.180 nan 0.000 0.544 109 L N 3.817 125.083 121.223 0.071 0.000 2.356 109 L HA 0.466 4.808 4.340 0.004 0.000 0.277 109 L C -0.909 176.007 176.870 0.078 0.000 0.996 109 L CA -1.066 53.811 54.840 0.062 0.000 0.822 109 L CB 1.825 43.857 42.059 -0.044 0.000 1.256 109 L HN 0.266 nan 8.230 nan 0.000 0.413 110 L N 3.051 124.372 121.223 0.162 0.000 2.319 110 L HA 0.597 4.939 4.340 0.004 0.000 0.281 110 L C -0.525 176.356 176.870 0.018 0.000 1.005 110 L CA 0.162 55.026 54.840 0.040 0.000 0.828 110 L CB 1.599 43.670 42.059 0.020 0.000 1.227 110 L HN 0.472 nan 8.230 nan 0.000 0.415 111 T N 3.421 117.971 114.554 -0.007 0.000 2.779 111 T HA 0.571 4.923 4.350 0.004 0.000 0.280 111 T C -0.200 174.501 174.700 0.001 0.000 0.987 111 T CA -0.367 61.725 62.100 -0.013 0.000 0.966 111 T CB 1.133 69.989 68.868 -0.021 0.000 0.933 111 T HN 0.643 nan 8.240 nan 0.000 0.442 112 S N 1.640 117.333 115.700 -0.012 0.000 2.525 112 S HA 0.623 5.095 4.470 0.004 0.000 0.290 112 S C 0.803 175.401 174.600 -0.004 0.000 1.152 112 S CA -0.892 57.311 58.200 0.005 0.000 1.072 112 S CB 1.354 64.543 63.200 -0.019 0.000 1.027 112 S HN 0.907 nan 8.310 nan 0.000 0.500 113 G N 2.106 110.920 108.800 0.022 0.000 2.313 113 G HA2 0.422 4.385 3.960 0.004 0.000 0.250 113 G HA3 0.422 4.385 3.960 0.004 0.000 0.250 113 G C 0.109 174.988 174.900 -0.035 0.000 1.281 113 G CA -0.164 44.930 45.100 -0.011 0.000 0.917 113 G HN 0.702 nan 8.290 nan 0.000 0.501 114 T N -0.796 113.730 114.554 -0.048 0.000 2.906 114 T HA 0.708 5.060 4.350 0.004 0.000 0.295 114 T C 0.510 175.184 174.700 -0.044 0.000 1.075 114 T CA -0.175 61.891 62.100 -0.057 0.000 1.005 114 T CB 1.561 70.377 68.868 -0.085 0.000 1.136 114 T HN 0.808 nan 8.240 nan 0.000 0.498 115 T N 0.178 114.710 114.554 -0.037 0.000 2.748 115 T HA 0.282 4.634 4.350 0.004 0.000 0.304 115 T C 0.792 175.488 174.700 -0.006 0.000 1.041 115 T CA -0.452 61.637 62.100 -0.018 0.000 1.033 115 T CB 0.364 69.227 68.868 -0.008 0.000 0.995 115 T HN 0.617 nan 8.240 nan 0.000 0.536 116 E N 0.345 120.551 120.200 0.010 0.000 2.371 116 E HA 0.131 4.484 4.350 0.004 0.000 0.194 116 E C 2.262 178.900 176.600 0.062 0.000 1.012 116 E CA 0.903 57.319 56.400 0.027 0.000 0.860 116 E CB -0.875 28.837 29.700 0.021 0.000 0.811 116 E HN 0.805 nan 8.360 nan 0.000 0.502 117 A N 1.503 124.363 122.820 0.067 0.000 2.015 117 A HA -0.121 4.202 4.320 0.004 0.000 0.219 117 A C 1.549 179.248 177.584 0.192 0.000 1.163 117 A CA 1.061 53.169 52.037 0.117 0.000 0.646 117 A CB -0.154 18.900 19.000 0.089 0.000 0.806 117 A HN 0.075 nan 8.150 nan 0.000 0.448 118 N N -0.364 118.381 118.700 0.076 0.000 2.235 118 N HA 0.261 5.004 4.740 0.004 0.000 0.209 118 N C 1.387 176.779 175.510 -0.196 0.000 1.122 118 N CA 0.723 53.730 53.050 -0.072 0.000 0.845 118 N CB 0.176 38.593 38.487 -0.115 0.000 1.004 118 N HN 0.413 nan 8.380 nan 0.000 0.499 119 A N 1.594 124.397 122.820 -0.028 0.000 1.917 119 A HA -0.163 4.160 4.320 0.004 0.000 0.219 119 A C 1.963 179.516 177.584 -0.051 0.000 1.182 119 A CA 1.275 53.296 52.037 -0.028 0.000 0.633 119 A CB -1.050 17.980 19.000 0.051 0.000 0.819 119 A HN 0.657 nan 8.150 nan 0.000 0.448 120 W N 1.255 122.551 121.300 -0.006 0.000 2.364 120 W HA -0.158 4.505 4.660 0.005 0.000 0.281 120 W C 0.890 177.405 176.519 -0.007 0.000 1.219 120 W CA 1.301 58.642 57.345 -0.008 0.000 1.220 120 W CB -0.568 28.887 29.460 -0.008 0.000 1.127 120 W HN 0.514 nan 8.180 nan 0.000 0.556 121 K N 1.359 121.116 120.400 -1.072 0.000 2.681 121 K HA 0.286 4.609 4.320 0.004 0.000 0.211 121 K C 1.080 177.403 176.600 -0.461 0.000 1.075 121 K CA 0.517 56.240 56.287 -0.939 0.000 1.141 121 K CB -0.067 31.477 32.500 -1.594 0.000 0.896 121 K HN -0.028 nan 8.250 nan 0.000 0.470 122 S N -0.699 114.833 115.700 -0.280 0.000 2.528 122 S HA 0.020 4.493 4.470 0.004 0.000 0.219 122 S C 0.373 174.912 174.600 -0.101 0.000 0.985 122 S CA -0.175 57.926 58.200 -0.166 0.000 0.914 122 S CB -0.018 63.115 63.200 -0.111 0.000 0.776 122 S HN 0.215 nan 8.310 nan 0.000 0.526 123 T N 2.458 116.960 114.554 -0.086 0.000 2.890 123 T HA 0.583 4.936 4.350 0.004 0.000 0.295 123 T C -0.642 174.042 174.700 -0.028 0.000 0.993 123 T CA -0.573 61.502 62.100 -0.040 0.000 0.979 123 T CB 1.458 70.307 68.868 -0.031 0.000 0.967 123 T HN 0.153 nan 8.240 nan 0.000 0.441 124 L N 2.614 123.849 121.223 0.020 0.000 2.375 124 L HA 0.842 5.184 4.340 0.004 0.000 0.268 124 L C -0.166 176.690 176.870 -0.022 0.000 1.058 124 L CA -1.030 53.832 54.840 0.037 0.000 0.803 124 L CB 1.499 43.654 42.059 0.161 0.000 1.212 124 L HN 0.333 nan 8.230 nan 0.000 0.451 125 V N 0.728 120.490 119.914 -0.253 0.000 2.709 125 V HA 0.960 5.082 4.120 0.004 0.000 0.308 125 V C -0.313 175.171 176.094 -1.016 0.000 1.062 125 V CA 0.150 62.128 62.300 -0.538 0.000 0.901 125 V CB 1.712 33.350 31.823 -0.309 0.000 1.003 125 V HN 0.843 nan 8.190 nan 0.000 0.425 126 G N 4.119 111.860 108.800 -1.765 0.000 2.682 126 G HA2 0.739 4.702 3.960 0.004 0.000 0.303 126 G HA3 0.739 4.702 3.960 0.004 0.000 0.303 126 G C -1.576 172.575 174.900 -1.248 0.000 1.341 126 G CA -0.222 43.810 45.100 -1.780 0.000 0.784 126 G HN 1.503 nan 8.290 nan 0.000 0.497 127 H N -1.722 116.980 119.070 -0.613 0.000 2.961 127 H HA 0.831 5.391 4.556 0.007 0.000 0.371 127 H C -1.900 173.596 175.328 0.279 0.000 1.190 127 H CA -0.901 55.077 56.048 -0.117 0.000 1.138 127 H CB 2.995 32.717 29.762 -0.066 0.000 1.816 127 H HN 0.451 nan 8.280 nan 0.000 0.551 128 D N 0.571 121.249 120.400 0.463 0.000 2.753 128 D HA 0.381 5.023 4.640 0.004 0.000 0.224 128 D C -1.070 175.339 176.300 0.181 0.000 1.213 128 D CA -0.393 53.786 54.000 0.298 0.000 0.833 128 D CB 2.913 43.918 40.800 0.342 0.000 1.607 128 D HN 0.694 nan 8.370 nan 0.000 0.463 129 T N 1.890 116.436 114.554 -0.014 0.000 2.824 129 T HA 0.576 4.928 4.350 0.004 0.000 0.282 129 T C -0.605 174.024 174.700 -0.118 0.000 0.993 129 T CA -0.384 61.752 62.100 0.059 0.000 0.967 129 T CB 0.474 69.424 68.868 0.138 0.000 0.960 129 T HN 0.098 nan 8.240 nan 0.000 0.441 130 F N 1.277 121.415 119.950 0.313 0.000 2.492 130 F HA 0.611 5.141 4.527 0.006 0.000 0.327 130 F C 0.874 176.937 175.800 0.439 0.000 1.079 130 F CA -0.727 57.486 58.000 0.355 0.000 0.967 130 F CB 2.051 41.249 39.000 0.331 0.000 1.169 130 F HN 0.354 nan 8.300 nan 0.000 0.472 131 T N 1.934 116.856 114.554 0.613 0.000 2.863 131 T HA 0.330 4.683 4.350 0.004 0.000 0.285 131 T C -0.350 174.533 174.700 0.305 0.000 1.009 131 T CA -0.970 61.404 62.100 0.456 0.000 0.989 131 T CB 2.031 71.065 68.868 0.276 0.000 1.004 131 T HN 0.448 nan 8.240 nan 0.000 0.455 132 K N 0.000 120.333 120.400 -0.112 0.000 2.780 132 K HA 0.000 4.322 4.320 0.004 0.000 0.191 132 K CA 0.000 55.933 56.287 -0.590 0.000 0.838 132 K CB 0.000 31.995 32.500 -0.842 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543