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 3bzq_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMKLITAIV KPFTLDDVKT SLEDAGVLGM TVSEIQGYGR XXXXXXXXXX DATA SEQUENCE XXXXXDFVPK VRIEVVVDDS IVDKVVDSIV RAARTGKIGD GKVWVSPVDT DATA SEQUENCE IVRVRTGERG HDAL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 4.002 3.960 0.071 0.000 0.244 -1 G C 0.000 174.909 174.900 0.015 0.000 0.946 -1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 0 H N 0.601 119.681 119.070 0.016 0.000 2.551 0 H HA 0.706 5.305 4.556 0.071 0.000 0.271 0 H C 1.106 176.443 175.328 0.015 0.000 0.984 0 H CA 0.470 56.526 56.048 0.013 0.000 1.164 0 H CB -0.058 29.709 29.762 0.009 0.000 1.437 0 H HN 0.240 nan 8.280 nan 0.000 0.550 1 M N 1.803 121.414 119.600 0.018 0.000 2.249 1 M HA 0.410 4.932 4.480 0.071 0.000 0.351 1 M C -0.579 175.729 176.300 0.013 0.000 1.180 1 M CA -0.543 54.767 55.300 0.016 0.000 1.127 1 M CB 1.453 34.064 32.600 0.018 0.000 1.546 1 M HN 0.128 nan 8.290 nan 0.000 0.461 2 K N 2.375 122.779 120.400 0.007 0.000 2.422 2 K HA 0.564 4.927 4.320 0.071 0.000 0.251 2 K C -1.392 175.200 176.600 -0.012 0.000 0.933 2 K CA -0.913 55.377 56.287 0.004 0.000 0.798 2 K CB 2.731 35.234 32.500 0.005 0.000 1.238 2 K HN 0.591 nan 8.250 nan 0.000 0.428 3 L N 3.157 124.370 121.223 -0.016 0.000 2.275 3 L HA 0.487 4.869 4.340 0.071 0.000 0.288 3 L C -0.736 176.072 176.870 -0.102 0.000 1.046 3 L CA -0.206 54.601 54.840 -0.054 0.000 0.805 3 L CB 0.544 42.576 42.059 -0.045 0.000 1.193 3 L HN 0.528 nan 8.230 nan 0.000 0.426 4 I N 4.541 125.026 120.570 -0.141 0.000 2.339 4 I HA 0.333 4.546 4.170 0.071 0.000 0.290 4 I C -0.313 175.605 176.117 -0.332 0.000 0.994 4 I CA -0.283 60.894 61.300 -0.206 0.000 1.191 4 I CB 1.495 39.414 38.000 -0.135 0.000 1.343 4 I HN 0.568 nan 8.210 nan 0.000 0.458 5 T N 5.615 119.808 114.554 -0.601 0.000 2.786 5 T HA 0.647 5.040 4.350 0.071 0.000 0.283 5 T C -0.256 174.042 174.700 -0.670 0.000 0.992 5 T CA -0.574 61.051 62.100 -0.791 0.000 0.954 5 T CB 1.477 69.459 68.868 -1.477 0.000 0.934 5 T HN 0.645 nan 8.240 nan 0.000 0.440 6 A N 4.211 126.799 122.820 -0.388 0.000 2.304 6 A HA 0.725 5.087 4.320 0.071 0.000 0.314 6 A C -0.474 177.010 177.584 -0.166 0.000 1.187 6 A CA -0.768 51.135 52.037 -0.224 0.000 0.810 6 A CB 0.434 19.346 19.000 -0.148 0.000 1.183 6 A HN 0.713 nan 8.150 nan 0.000 0.487 7 I N 4.496 125.017 120.570 -0.081 0.000 2.307 7 I HA 0.456 4.669 4.170 0.071 0.000 0.289 7 I C 0.130 176.227 176.117 -0.035 0.000 1.021 7 I CA -0.368 60.914 61.300 -0.030 0.000 1.224 7 I CB 0.264 38.304 38.000 0.066 0.000 1.376 7 I HN 0.502 nan 8.210 nan 0.000 0.470 8 V N 3.333 123.202 119.914 -0.075 0.000 3.160 8 V HA 0.604 4.766 4.120 0.071 0.000 0.310 8 V C -0.138 175.853 176.094 -0.172 0.000 1.181 8 V CA -1.334 60.900 62.300 -0.111 0.000 1.047 8 V CB 2.065 33.815 31.823 -0.121 0.000 1.068 8 V HN 0.548 nan 8.190 nan 0.000 0.441 9 K N 1.917 122.146 120.400 -0.286 0.000 2.382 9 K HA 0.297 4.659 4.320 0.071 0.000 0.275 9 K C -1.910 174.388 176.600 -0.503 0.000 1.009 9 K CA -0.950 55.060 56.287 -0.462 0.000 0.970 9 K CB 0.988 32.986 32.500 -0.838 0.000 0.934 9 K HN 0.527 nan 8.250 nan 0.000 0.479 10 P HA -0.176 nan 4.420 nan 0.000 0.218 10 P C 0.657 177.888 177.300 -0.116 0.000 1.148 10 P CA 1.174 64.182 63.100 -0.152 0.000 0.822 10 P CB -0.012 31.670 31.700 -0.029 0.000 0.784 11 F N -1.038 118.914 119.950 0.004 0.000 2.699 11 F HA 0.035 4.609 4.527 0.078 0.000 0.298 11 F C 1.529 177.330 175.800 0.001 0.000 1.154 11 F CA 1.032 59.034 58.000 0.003 0.000 1.457 11 F CB -1.941 37.062 39.000 0.005 0.000 1.106 11 F HN -0.123 nan 8.300 nan 0.000 0.585 12 T N -2.320 112.109 114.554 -0.208 0.000 3.107 12 T HA 0.053 4.445 4.350 0.071 0.000 0.249 12 T C 1.640 176.312 174.700 -0.048 0.000 1.096 12 T CA 0.382 62.430 62.100 -0.086 0.000 1.012 12 T CB -0.424 68.334 68.868 -0.184 0.000 0.977 12 T HN 0.326 nan 8.240 nan 0.000 0.527 13 L N 2.443 123.637 121.223 -0.050 0.000 1.990 13 L HA -0.077 4.305 4.340 0.071 0.000 0.213 13 L C 1.805 178.667 176.870 -0.013 0.000 1.072 13 L CA 2.060 56.878 54.840 -0.037 0.000 0.755 13 L CB -0.926 41.115 42.059 -0.031 0.000 0.889 13 L HN 0.120 nan 8.230 nan 0.000 0.432 14 D N -0.310 120.096 120.400 0.009 0.000 2.123 14 D HA -0.183 4.500 4.640 0.071 0.000 0.196 14 D C 1.837 178.144 176.300 0.011 0.000 0.992 14 D CA 1.518 55.526 54.000 0.013 0.000 0.833 14 D CB -0.291 40.524 40.800 0.026 0.000 0.954 14 D HN 0.435 nan 8.370 nan 0.000 0.455 15 D N -0.017 120.394 120.400 0.018 0.000 2.117 15 D HA -0.091 4.592 4.640 0.071 0.000 0.197 15 D C 2.304 178.604 176.300 -0.000 0.000 0.987 15 D CA 0.386 54.395 54.000 0.016 0.000 0.829 15 D CB -0.273 40.545 40.800 0.030 0.000 0.961 15 D HN 0.072 nan 8.370 nan 0.000 0.460 16 V N 0.862 120.769 119.914 -0.012 0.000 2.307 16 V HA -0.222 3.940 4.120 0.071 0.000 0.245 16 V C 2.439 178.519 176.094 -0.022 0.000 1.045 16 V CA 1.549 63.835 62.300 -0.024 0.000 1.024 16 V CB -0.411 31.387 31.823 -0.042 0.000 0.651 16 V HN 0.161 nan 8.190 nan 0.000 0.449 17 K N -0.127 120.261 120.400 -0.020 0.000 2.032 17 K HA -0.211 4.151 4.320 0.071 0.000 0.209 17 K C 2.191 178.783 176.600 -0.012 0.000 1.048 17 K CA 2.131 58.407 56.287 -0.018 0.000 0.927 17 K CB -0.355 32.136 32.500 -0.015 0.000 0.712 17 K HN 0.503 nan 8.250 nan 0.000 0.441 18 T N 0.342 114.892 114.554 -0.006 0.000 2.684 18 T HA -0.112 4.281 4.350 0.071 0.000 0.267 18 T C 1.999 176.696 174.700 -0.005 0.000 1.036 18 T CA 1.703 63.801 62.100 -0.003 0.000 1.148 18 T CB -0.256 68.613 68.868 0.002 0.000 0.863 18 T HN 0.230 nan 8.240 nan 0.000 0.436 19 S N 1.234 116.930 115.700 -0.006 0.000 2.368 19 S HA 0.014 4.526 4.470 0.071 0.000 0.225 19 S C 2.030 176.624 174.600 -0.011 0.000 1.030 19 S CA 0.892 59.088 58.200 -0.007 0.000 0.999 19 S CB -0.454 62.742 63.200 -0.008 0.000 0.844 19 S HN 0.348 nan 8.310 nan 0.000 0.459 20 L N 1.055 122.268 121.223 -0.015 0.000 2.027 20 L HA -0.098 4.284 4.340 0.071 0.000 0.206 20 L C 2.578 179.440 176.870 -0.013 0.000 1.074 20 L CA 1.307 56.137 54.840 -0.018 0.000 0.745 20 L CB -0.558 41.486 42.059 -0.024 0.000 0.898 20 L HN 0.306 nan 8.230 nan 0.000 0.433 21 E N 0.007 120.200 120.200 -0.012 0.000 2.110 21 E HA -0.219 4.174 4.350 0.071 0.000 0.193 21 E C 1.709 178.305 176.600 -0.006 0.000 0.988 21 E CA 1.201 57.595 56.400 -0.009 0.000 0.804 21 E CB -0.042 29.653 29.700 -0.008 0.000 0.745 21 E HN 0.422 nan 8.360 nan 0.000 0.458 22 D N 0.285 120.682 120.400 -0.005 0.000 2.178 22 D HA -0.106 4.576 4.640 0.071 0.000 0.201 22 D C 1.327 177.625 176.300 -0.004 0.000 0.980 22 D CA 1.038 55.036 54.000 -0.003 0.000 0.842 22 D CB -0.042 40.756 40.800 -0.002 0.000 0.948 22 D HN 0.146 nan 8.370 nan 0.000 0.472 23 A N -0.496 122.321 122.820 -0.005 0.000 2.337 23 A HA 0.469 4.831 4.320 0.071 0.000 0.227 23 A C 1.603 179.184 177.584 -0.005 0.000 1.259 23 A CA 0.670 52.704 52.037 -0.005 0.000 0.870 23 A CB -0.288 18.708 19.000 -0.007 0.000 0.927 23 A HN 0.178 nan 8.150 nan 0.000 0.497 24 G N -0.923 107.874 108.800 -0.005 0.000 2.198 24 G HA2 -0.208 3.795 3.960 0.071 0.000 0.260 24 G HA3 -0.208 3.795 3.960 0.071 0.000 0.260 24 G C 0.112 175.009 174.900 -0.005 0.000 1.025 24 G CA 0.337 45.435 45.100 -0.004 0.000 0.769 24 G HN 0.827 nan 8.290 nan 0.000 0.507 25 V N 1.504 121.413 119.914 -0.009 0.000 2.339 25 V HA 0.514 4.677 4.120 0.071 0.000 0.261 25 V C 0.939 177.025 176.094 -0.015 0.000 1.058 25 V CA -0.275 62.018 62.300 -0.012 0.000 0.897 25 V CB 0.922 32.735 31.823 -0.017 0.000 1.052 25 V HN 0.346 nan 8.190 nan 0.000 0.480 26 L N 3.340 124.556 121.223 -0.013 0.000 2.365 26 L HA 0.801 5.184 4.340 0.071 0.000 0.267 26 L C 1.321 178.180 176.870 -0.018 0.000 1.033 26 L CA -0.089 54.743 54.840 -0.014 0.000 0.802 26 L CB 1.249 43.302 42.059 -0.010 0.000 1.267 26 L HN 0.754 nan 8.230 nan 0.000 0.457 27 G N 1.256 110.044 108.800 -0.020 0.000 2.132 27 G HA2 -0.268 3.734 3.960 0.071 0.000 0.234 27 G HA3 -0.268 3.734 3.960 0.071 0.000 0.234 27 G C 0.101 174.983 174.900 -0.029 0.000 0.989 27 G CA 0.250 45.336 45.100 -0.022 0.000 0.676 27 G HN 0.636 nan 8.290 nan 0.000 0.522 28 M N 0.955 120.535 119.600 -0.032 0.000 2.249 28 M HA 0.576 5.098 4.480 0.071 0.000 0.340 28 M C 0.553 176.830 176.300 -0.039 0.000 1.166 28 M CA 0.812 56.088 55.300 -0.041 0.000 1.115 28 M CB 0.556 33.131 32.600 -0.042 0.000 1.606 28 M HN 0.642 nan 8.290 nan 0.000 0.448 29 T N 0.767 115.293 114.554 -0.048 0.000 2.924 29 T HA 0.822 5.215 4.350 0.071 0.000 0.291 29 T C -0.608 174.061 174.700 -0.052 0.000 1.045 29 T CA -0.929 61.144 62.100 -0.044 0.000 1.015 29 T CB 1.787 70.630 68.868 -0.042 0.000 1.103 29 T HN 0.669 nan 8.240 nan 0.000 0.496 30 V N 1.184 121.072 119.914 -0.044 0.000 2.709 30 V HA 0.746 4.908 4.120 0.071 0.000 0.308 30 V C -0.429 175.641 176.094 -0.041 0.000 1.062 30 V CA -0.818 61.453 62.300 -0.048 0.000 0.901 30 V CB 1.973 33.771 31.823 -0.042 0.000 1.003 30 V HN 1.167 nan 8.190 nan 0.000 0.425 31 S N 1.922 117.595 115.700 -0.045 0.000 2.599 31 S HA 0.580 5.092 4.470 0.071 0.000 0.287 31 S C -0.974 173.603 174.600 -0.038 0.000 1.105 31 S CA -0.950 57.228 58.200 -0.037 0.000 0.899 31 S CB 2.000 65.178 63.200 -0.035 0.000 1.100 31 S HN 0.731 nan 8.310 nan 0.000 0.482 32 E N 1.098 121.279 120.200 -0.032 0.000 2.366 32 E HA 0.524 4.916 4.350 0.071 0.000 0.266 32 E C -0.538 176.037 176.600 -0.042 0.000 1.051 32 E CA -0.141 56.239 56.400 -0.034 0.000 0.884 32 E CB 1.436 31.121 29.700 -0.025 0.000 1.006 32 E HN 0.564 nan 8.360 nan 0.000 0.417 33 I N 0.488 121.026 120.570 -0.053 0.000 2.984 33 I HA 0.112 4.325 4.170 0.071 0.000 0.303 33 I C -1.513 174.541 176.117 -0.103 0.000 1.381 33 I CA -0.504 60.751 61.300 -0.075 0.000 0.988 33 I CB 2.069 40.032 38.000 -0.062 0.000 1.307 33 I HN 0.344 nan 8.210 nan 0.000 0.460 34 Q N 3.437 123.127 119.800 -0.184 0.000 2.333 34 Q HA 0.719 5.101 4.340 0.071 0.000 0.267 34 Q C -0.705 175.016 176.000 -0.464 0.000 1.012 34 Q CA -0.796 54.848 55.803 -0.265 0.000 0.824 34 Q CB 2.400 30.963 28.738 -0.290 0.000 1.290 34 Q HN 0.807 nan 8.270 nan 0.000 0.449 35 G N 0.707 109.324 108.800 -0.306 0.000 2.725 35 G HA2 0.457 4.460 3.960 0.071 0.000 0.288 35 G HA3 0.457 4.460 3.960 0.071 0.000 0.288 35 G C -1.640 173.305 174.900 0.075 0.000 1.399 35 G CA -0.639 44.319 45.100 -0.237 0.000 0.859 35 G HN 0.434 nan 8.290 nan 0.000 0.479 36 Y N -0.120 120.325 120.300 0.240 0.000 2.610 36 Y HA 0.419 5.010 4.550 0.068 0.000 0.332 36 Y C 1.212 177.208 175.900 0.159 0.000 1.201 36 Y CA 1.721 59.991 58.100 0.283 0.000 1.465 36 Y CB 1.212 39.792 38.460 0.201 0.000 1.283 36 Y HN 0.808 nan 8.280 nan 0.000 0.563 37 G N 0.320 109.292 108.800 0.288 0.000 2.495 37 G HA2 0.609 4.611 3.960 0.071 0.000 0.294 37 G HA3 0.609 4.611 3.960 0.071 0.000 0.294 37 G C -1.437 173.547 174.900 0.140 0.000 1.397 37 G CA -0.609 44.601 45.100 0.183 0.000 0.790 37 G HN 0.654 nan 8.290 nan 0.000 0.486 55 F N 1.544 121.428 119.950 -0.110 0.000 2.432 55 F HA 0.659 5.238 4.527 0.087 0.000 0.329 55 F C 0.536 176.310 175.800 -0.044 0.000 1.076 55 F CA -0.984 56.941 58.000 -0.124 0.000 1.018 55 F CB 1.545 40.450 39.000 -0.159 0.000 1.201 55 F HN 0.175 nan 8.300 nan 0.000 0.489 56 V N -0.371 119.659 119.914 0.193 0.000 2.914 56 V HA 0.729 4.891 4.120 0.071 0.000 0.314 56 V C -2.924 173.206 176.094 0.059 0.000 1.084 56 V CA -3.099 59.267 62.300 0.111 0.000 0.963 56 V CB 1.781 33.666 31.823 0.104 0.000 1.025 56 V HN 0.476 nan 8.190 nan 0.000 0.432 57 P HA 0.387 nan 4.420 nan 0.000 0.268 57 P C -0.765 176.529 177.300 -0.009 0.000 1.204 57 P CA 0.121 63.227 63.100 0.010 0.000 0.768 57 P CB 0.375 32.088 31.700 0.022 0.000 0.842 58 K N 0.831 121.209 120.400 -0.038 0.000 2.399 58 K HA 0.692 5.055 4.320 0.071 0.000 0.260 58 K C -0.862 175.701 176.600 -0.063 0.000 1.049 58 K CA -1.151 55.100 56.287 -0.059 0.000 0.890 58 K CB 1.947 34.414 32.500 -0.055 0.000 1.430 58 K HN 0.238 nan 8.250 nan 0.000 0.459 59 V N -1.682 118.186 119.914 -0.077 0.000 2.769 59 V HA 0.602 4.764 4.120 0.071 0.000 0.312 59 V C -0.741 175.307 176.094 -0.075 0.000 1.061 59 V CA -1.006 61.252 62.300 -0.071 0.000 0.931 59 V CB 1.755 33.535 31.823 -0.072 0.000 1.010 59 V HN 0.718 nan 8.190 nan 0.000 0.433 60 R N 3.457 123.913 120.500 -0.073 0.000 2.246 60 R HA 0.650 5.032 4.340 0.071 0.000 0.332 60 R C -1.353 174.885 176.300 -0.105 0.000 0.974 60 R CA -0.575 55.470 56.100 -0.092 0.000 0.837 60 R CB 0.910 31.166 30.300 -0.073 0.000 1.145 60 R HN 0.896 nan 8.270 nan 0.000 0.467 61 I N 3.806 124.298 120.570 -0.129 0.000 2.336 61 I HA 0.274 4.486 4.170 0.071 0.000 0.292 61 I C -0.244 175.779 176.117 -0.156 0.000 0.991 61 I CA -0.452 60.776 61.300 -0.120 0.000 1.227 61 I CB 1.875 39.812 38.000 -0.105 0.000 1.366 61 I HN 0.503 nan 8.210 nan 0.000 0.466 62 E N 5.617 125.739 120.200 -0.130 0.000 2.248 62 E HA 0.627 5.019 4.350 0.071 0.000 0.267 62 E C -1.323 175.216 176.600 -0.102 0.000 0.877 62 E CA -0.738 55.577 56.400 -0.141 0.000 0.759 62 E CB 2.977 32.599 29.700 -0.129 0.000 1.182 62 E HN 0.411 nan 8.360 nan 0.000 0.418 63 V N -0.680 119.173 119.914 -0.102 0.000 2.925 63 V HA 0.646 4.809 4.120 0.071 0.000 0.311 63 V C -0.690 175.366 176.094 -0.064 0.000 1.104 63 V CA -0.939 61.318 62.300 -0.071 0.000 0.954 63 V CB 1.782 33.569 31.823 -0.060 0.000 1.022 63 V HN 0.380 nan 8.190 nan 0.000 0.427 64 V N 4.115 124.003 119.914 -0.043 0.000 2.398 64 V HA 0.778 4.941 4.120 0.071 0.000 0.286 64 V C 0.136 176.218 176.094 -0.020 0.000 1.026 64 V CA -0.026 62.255 62.300 -0.030 0.000 0.868 64 V CB 1.334 33.144 31.823 -0.021 0.000 0.982 64 V HN 1.189 nan 8.190 nan 0.000 0.443 65 V N 1.115 121.020 119.914 -0.015 0.000 3.130 65 V HA 0.689 4.851 4.120 0.071 0.000 0.310 65 V C -0.589 175.506 176.094 0.002 0.000 1.158 65 V CA -1.044 61.252 62.300 -0.007 0.000 1.029 65 V CB 2.079 33.894 31.823 -0.013 0.000 1.057 65 V HN 0.728 nan 8.190 nan 0.000 0.436 66 D N 1.428 121.833 120.400 0.008 0.000 2.372 66 D HA 0.178 4.861 4.640 0.071 0.000 0.243 66 D C 0.978 177.280 176.300 0.003 0.000 1.121 66 D CA 0.493 54.499 54.000 0.010 0.000 0.898 66 D CB 1.374 42.180 40.800 0.010 0.000 1.202 66 D HN 0.880 nan 8.370 nan 0.000 0.428 67 D N 0.929 121.331 120.400 0.004 0.000 2.351 67 D HA -0.193 4.489 4.640 0.071 0.000 0.216 67 D C 1.568 177.868 176.300 0.000 0.000 0.968 67 D CA 1.106 55.108 54.000 0.003 0.000 0.899 67 D CB -0.582 40.222 40.800 0.006 0.000 0.907 67 D HN 0.283 nan 8.370 nan 0.000 0.514 68 S N 0.846 116.545 115.700 -0.003 0.000 2.399 68 S HA -0.181 4.331 4.470 0.071 0.000 0.231 68 S C 2.039 176.636 174.600 -0.004 0.000 1.022 68 S CA 1.090 59.287 58.200 -0.005 0.000 0.983 68 S CB -0.916 62.278 63.200 -0.009 0.000 0.803 68 S HN 0.666 nan 8.310 nan 0.000 0.480 69 I N -2.123 118.445 120.570 -0.004 0.000 4.082 69 I HA 0.436 4.648 4.170 0.071 0.000 0.337 69 I C 1.812 177.925 176.117 -0.006 0.000 1.352 69 I CA -0.219 61.078 61.300 -0.005 0.000 1.097 69 I CB 0.218 38.215 38.000 -0.006 0.000 1.048 69 I HN 0.125 nan 8.210 nan 0.000 0.393 70 V N 2.432 122.343 119.914 -0.004 0.000 2.332 70 V HA -0.280 3.882 4.120 0.071 0.000 0.248 70 V C 2.180 178.272 176.094 -0.004 0.000 1.055 70 V CA 2.770 65.067 62.300 -0.006 0.000 1.038 70 V CB -0.368 31.454 31.823 -0.001 0.000 0.651 70 V HN 0.480 nan 8.190 nan 0.000 0.450 71 D N 0.181 120.581 120.400 0.000 0.000 2.097 71 D HA -0.195 4.487 4.640 0.071 0.000 0.195 71 D C 2.189 178.488 176.300 -0.000 0.000 0.989 71 D CA 2.052 56.053 54.000 0.003 0.000 0.827 71 D CB -0.330 40.473 40.800 0.004 0.000 0.966 71 D HN 0.735 nan 8.370 nan 0.000 0.456 72 K N 0.522 120.921 120.400 -0.002 0.000 2.155 72 K HA -0.016 4.347 4.320 0.071 0.000 0.203 72 K C 1.983 178.579 176.600 -0.007 0.000 1.052 72 K CA 0.764 57.049 56.287 -0.003 0.000 0.948 72 K CB -0.311 32.187 32.500 -0.003 0.000 0.728 72 K HN -0.030 nan 8.250 nan 0.000 0.448 73 V N 1.750 121.657 119.914 -0.011 0.000 2.307 73 V HA -0.216 3.947 4.120 0.071 0.000 0.245 73 V C 2.456 178.537 176.094 -0.021 0.000 1.045 73 V CA 1.364 63.653 62.300 -0.018 0.000 1.024 73 V CB -0.221 31.589 31.823 -0.023 0.000 0.651 73 V HN 0.171 nan 8.190 nan 0.000 0.449 74 V N 0.405 120.308 119.914 -0.019 0.000 2.287 74 V HA -0.296 3.866 4.120 0.071 0.000 0.248 74 V C 2.320 178.408 176.094 -0.010 0.000 1.053 74 V CA 2.379 64.668 62.300 -0.017 0.000 1.027 74 V CB -0.742 31.077 31.823 -0.006 0.000 0.646 74 V HN 0.559 nan 8.190 nan 0.000 0.447 75 D N 0.222 120.619 120.400 -0.004 0.000 2.144 75 D HA -0.137 4.545 4.640 0.071 0.000 0.199 75 D C 2.434 178.732 176.300 -0.003 0.000 0.984 75 D CA 1.777 55.777 54.000 -0.001 0.000 0.834 75 D CB -0.356 40.445 40.800 0.002 0.000 0.955 75 D HN 0.610 nan 8.370 nan 0.000 0.465 76 S N 0.233 115.929 115.700 -0.007 0.000 2.368 76 S HA -0.109 4.403 4.470 0.071 0.000 0.224 76 S C 2.245 176.837 174.600 -0.012 0.000 1.029 76 S CA 0.545 58.740 58.200 -0.008 0.000 0.988 76 S CB -0.618 62.576 63.200 -0.010 0.000 0.838 76 S HN 0.251 nan 8.310 nan 0.000 0.462 77 I N 1.401 121.959 120.570 -0.020 0.000 2.179 77 I HA -0.128 4.085 4.170 0.071 0.000 0.242 77 I C 2.561 178.666 176.117 -0.021 0.000 1.088 77 I CA 1.091 62.374 61.300 -0.028 0.000 1.357 77 I CB -0.589 37.385 38.000 -0.044 0.000 1.051 77 I HN 0.203 nan 8.210 nan 0.000 0.409 78 V N 0.931 120.837 119.914 -0.013 0.000 2.287 78 V HA -0.308 3.855 4.120 0.071 0.000 0.248 78 V C 2.607 178.701 176.094 0.001 0.000 1.053 78 V CA 1.951 64.248 62.300 -0.004 0.000 1.027 78 V CB -0.780 31.046 31.823 0.005 0.000 0.646 78 V HN 0.373 nan 8.190 nan 0.000 0.447 79 R N -0.123 120.379 120.500 0.003 0.000 2.081 79 R HA -0.121 4.261 4.340 0.071 0.000 0.235 79 R C 2.349 178.656 176.300 0.010 0.000 1.131 79 R CA 1.509 57.614 56.100 0.008 0.000 0.960 79 R CB -0.536 29.768 30.300 0.007 0.000 0.856 79 R HN 0.551 nan 8.270 nan 0.000 0.436 80 A N 0.581 123.403 122.820 0.004 0.000 2.014 80 A HA 0.052 4.415 4.320 0.071 0.000 0.218 80 A C 2.072 179.660 177.584 0.007 0.000 1.163 80 A CA 1.384 53.425 52.037 0.007 0.000 0.652 80 A CB -0.109 18.890 19.000 -0.002 0.000 0.808 80 A HN 0.368 nan 8.150 nan 0.000 0.449 81 A N -0.912 121.904 122.820 -0.008 0.000 2.220 81 A HA 0.255 4.617 4.320 0.071 0.000 0.211 81 A C 1.311 178.892 177.584 -0.006 0.000 1.176 81 A CA -0.042 51.977 52.037 -0.029 0.000 0.834 81 A CB -0.192 18.775 19.000 -0.055 0.000 0.868 81 A HN 0.442 nan 8.150 nan 0.000 0.488 82 R N 0.809 121.320 120.500 0.017 0.000 2.537 82 R HA 0.208 4.590 4.340 0.071 0.000 0.280 82 R C 0.952 177.291 176.300 0.065 0.000 1.058 82 R CA 1.118 57.239 56.100 0.034 0.000 1.057 82 R CB 0.442 30.760 30.300 0.029 0.000 0.973 82 R HN 0.310 nan 8.270 nan 0.000 0.438 83 T N 0.011 114.614 114.554 0.081 0.000 2.958 83 T HA 0.222 4.615 4.350 0.071 0.000 0.256 83 T C 1.193 175.938 174.700 0.074 0.000 0.983 83 T CA 0.394 62.559 62.100 0.107 0.000 0.924 83 T CB 0.617 69.594 68.868 0.182 0.000 1.136 83 T HN 0.785 nan 8.240 nan 0.000 0.506 84 G N 1.592 110.428 108.800 0.060 0.000 2.176 84 G HA2 -0.216 3.786 3.960 0.071 0.000 0.253 84 G HA3 -0.216 3.786 3.960 0.071 0.000 0.253 84 G C -0.080 174.849 174.900 0.049 0.000 0.979 84 G CA 0.258 45.385 45.100 0.046 0.000 0.641 84 G HN 0.714 nan 8.290 nan 0.000 0.530 85 K N -0.381 120.058 120.400 0.065 0.000 2.123 85 K HA 0.676 5.039 4.320 0.071 0.000 0.248 85 K C 0.242 176.881 176.600 0.066 0.000 0.969 85 K CA -1.196 55.131 56.287 0.067 0.000 0.882 85 K CB 1.812 34.363 32.500 0.085 0.000 1.080 85 K HN 0.098 nan 8.250 nan 0.000 0.441 86 I N 1.247 121.854 120.570 0.062 0.000 2.815 86 I HA -0.019 4.193 4.170 0.071 0.000 0.291 86 I C 1.090 177.256 176.117 0.082 0.000 1.209 86 I CA 1.828 63.167 61.300 0.064 0.000 1.431 86 I CB 0.202 38.238 38.000 0.060 0.000 1.351 86 I HN 0.909 nan 8.210 nan 0.000 0.585 87 G N 4.453 113.303 108.800 0.084 0.000 2.157 87 G HA2 -0.260 3.743 3.960 0.071 0.000 0.239 87 G HA3 -0.260 3.743 3.960 0.071 0.000 0.239 87 G C 0.850 175.787 174.900 0.061 0.000 0.982 87 G CA 0.341 45.498 45.100 0.095 0.000 0.650 87 G HN 0.630 nan 8.290 nan 0.000 0.527 88 D N 0.700 121.129 120.400 0.049 0.000 2.265 88 D HA 0.325 5.007 4.640 0.071 0.000 0.208 88 D C 1.927 178.231 176.300 0.007 0.000 0.977 88 D CA 2.680 56.692 54.000 0.020 0.000 0.871 88 D CB -0.178 40.641 40.800 0.030 0.000 0.925 88 D HN 1.739 nan 8.370 nan 0.000 0.485 89 G N -0.065 108.757 108.800 0.036 0.000 2.472 89 G HA2 -0.135 3.867 3.960 0.071 0.000 0.205 89 G HA3 -0.135 3.867 3.960 0.071 0.000 0.205 89 G C -0.970 173.969 174.900 0.065 0.000 1.270 89 G CA -0.213 44.916 45.100 0.047 0.000 0.974 89 G HN 0.422 nan 8.290 nan 0.000 0.542 90 K N -1.954 118.499 120.400 0.089 0.000 2.532 90 K HA 0.780 5.142 4.320 0.071 0.000 0.265 90 K C -1.395 175.282 176.600 0.128 0.000 0.948 90 K CA -1.117 55.250 56.287 0.134 0.000 0.842 90 K CB 2.612 35.236 32.500 0.208 0.000 1.392 90 K HN 0.959 nan 8.250 nan 0.000 0.436 91 V N 1.857 121.846 119.914 0.126 0.000 2.531 91 V HA 0.591 4.753 4.120 0.071 0.000 0.301 91 V C -1.345 174.854 176.094 0.174 0.000 1.034 91 V CA -0.517 61.817 62.300 0.056 0.000 0.865 91 V CB 0.821 32.641 31.823 -0.005 0.000 0.995 91 V HN 0.934 nan 8.190 nan 0.000 0.424 92 W N 4.443 125.738 121.300 -0.009 0.000 2.962 92 W HA 0.914 5.562 4.660 -0.020 0.000 0.341 92 W C -1.848 174.667 176.519 -0.006 0.000 1.155 92 W CA -1.226 56.115 57.345 -0.006 0.000 1.165 92 W CB 1.359 30.816 29.460 -0.005 0.000 1.435 92 W HN 0.321 nan 8.180 nan 0.000 0.546 93 V N 3.363 123.425 119.914 0.248 0.000 2.604 93 V HA 0.729 4.892 4.120 0.071 0.000 0.305 93 V C -0.279 175.945 176.094 0.218 0.000 1.043 93 V CA -0.643 61.728 62.300 0.120 0.000 0.888 93 V CB 1.206 33.072 31.823 0.072 0.000 0.995 93 V HN 0.762 nan 8.190 nan 0.000 0.429 94 S N 4.552 120.340 115.700 0.147 0.000 2.564 94 S HA 0.762 5.274 4.470 0.071 0.000 0.274 94 S C -3.215 171.432 174.600 0.078 0.000 1.124 94 S CA -1.680 56.611 58.200 0.152 0.000 0.869 94 S CB 2.518 65.856 63.200 0.231 0.000 1.105 94 S HN 0.503 nan 8.310 nan 0.000 0.472 95 P HA 0.328 nan 4.420 nan 0.000 0.271 95 P C -1.003 176.318 177.300 0.035 0.000 1.216 95 P CA -0.382 62.743 63.100 0.042 0.000 0.776 95 P CB 0.725 32.447 31.700 0.036 0.000 0.881 96 V N 3.688 123.617 119.914 0.024 0.000 2.378 96 V HA 0.106 4.268 4.120 0.071 0.000 0.288 96 V C 0.895 176.999 176.094 0.017 0.000 1.016 96 V CA -0.147 62.164 62.300 0.019 0.000 0.840 96 V CB 1.336 33.166 31.823 0.011 0.000 0.994 96 V HN 0.455 nan 8.190 nan 0.000 0.431 97 D N 2.514 122.923 120.400 0.016 0.000 2.103 97 D HA 0.001 4.684 4.640 0.071 0.000 0.199 97 D C 1.005 177.313 176.300 0.013 0.000 0.978 97 D CA 1.582 55.591 54.000 0.015 0.000 0.829 97 D CB 0.297 41.105 40.800 0.013 0.000 0.981 97 D HN 0.731 nan 8.370 nan 0.000 0.464 98 T N -2.086 112.474 114.554 0.010 0.000 2.889 98 T HA 0.645 5.037 4.350 0.071 0.000 0.315 98 T C -0.784 173.918 174.700 0.003 0.000 1.291 98 T CA -0.906 61.199 62.100 0.008 0.000 1.028 98 T CB 2.119 70.990 68.868 0.005 0.000 1.235 98 T HN 0.023 nan 8.240 nan 0.000 0.491 99 I N 1.367 121.937 120.570 -0.000 0.000 2.656 99 I HA 0.725 4.937 4.170 0.071 0.000 0.292 99 I C -1.792 174.317 176.117 -0.013 0.000 1.144 99 I CA -1.064 60.232 61.300 -0.006 0.000 1.038 99 I CB 1.913 39.910 38.000 -0.006 0.000 1.244 99 I HN 0.692 nan 8.210 nan 0.000 0.420 100 V N 6.903 126.808 119.914 -0.015 0.000 2.588 100 V HA 0.495 4.657 4.120 0.071 0.000 0.304 100 V C -0.089 175.993 176.094 -0.020 0.000 1.042 100 V CA -0.728 61.560 62.300 -0.020 0.000 0.877 100 V CB 1.756 33.569 31.823 -0.016 0.000 0.996 100 V HN 0.689 nan 8.190 nan 0.000 0.425 101 R N 2.774 123.259 120.500 -0.026 0.000 2.248 101 R HA 0.338 4.720 4.340 0.071 0.000 0.328 101 R C 0.722 177.010 176.300 -0.020 0.000 1.067 101 R CA -0.191 55.895 56.100 -0.024 0.000 0.924 101 R CB 1.277 31.560 30.300 -0.029 0.000 1.013 101 R HN 0.656 nan 8.270 nan 0.000 0.454 102 V N 5.369 125.273 119.914 -0.017 0.000 2.287 102 V HA -0.299 3.863 4.120 0.071 0.000 0.248 102 V C 2.510 178.596 176.094 -0.014 0.000 1.053 102 V CA 2.203 64.495 62.300 -0.014 0.000 1.027 102 V CB -0.655 31.160 31.823 -0.012 0.000 0.646 102 V HN 0.800 nan 8.190 nan 0.000 0.447 103 R N 0.346 120.837 120.500 -0.014 0.000 2.091 103 R HA -0.202 4.181 4.340 0.071 0.000 0.238 103 R C 2.261 178.552 176.300 -0.015 0.000 1.136 103 R CA 2.335 58.427 56.100 -0.013 0.000 0.959 103 R CB -0.295 29.997 30.300 -0.013 0.000 0.856 103 R HN 0.720 nan 8.270 nan 0.000 0.437 104 T N -4.982 109.561 114.554 -0.018 0.000 2.990 104 T HA 0.253 4.645 4.350 0.071 0.000 0.249 104 T C 1.310 175.997 174.700 -0.022 0.000 1.039 104 T CA 0.454 62.542 62.100 -0.020 0.000 1.036 104 T CB 0.842 69.695 68.868 -0.024 0.000 0.994 104 T HN 0.413 nan 8.240 nan 0.000 0.489 105 G N 1.602 110.389 108.800 -0.022 0.000 2.162 105 G HA2 -0.251 3.751 3.960 0.071 0.000 0.260 105 G HA3 -0.251 3.751 3.960 0.071 0.000 0.260 105 G C -0.197 174.685 174.900 -0.031 0.000 0.976 105 G CA 0.138 45.224 45.100 -0.023 0.000 0.655 105 G HN 0.675 nan 8.290 nan 0.000 0.533 106 E N 0.254 120.430 120.200 -0.040 0.000 2.442 106 E HA 0.405 4.797 4.350 0.071 0.000 0.262 106 E C 0.926 177.490 176.600 -0.059 0.000 1.004 106 E CA 0.344 56.709 56.400 -0.059 0.000 0.928 106 E CB 0.407 30.065 29.700 -0.071 0.000 0.937 106 E HN 0.502 nan 8.360 nan 0.000 0.446 107 R N 0.959 121.414 120.500 -0.074 0.000 2.892 107 R HA 0.544 4.927 4.340 0.071 0.000 0.265 107 R C 0.527 176.780 176.300 -0.078 0.000 1.025 107 R CA -0.293 55.773 56.100 -0.057 0.000 0.982 107 R CB 1.684 31.962 30.300 -0.036 0.000 1.185 107 R HN 0.745 nan 8.270 nan 0.000 0.484 108 G N 1.584 110.363 108.800 -0.035 0.000 2.611 108 G HA2 -0.427 3.576 3.960 0.071 0.000 0.301 108 G HA3 -0.427 3.576 3.960 0.071 0.000 0.301 108 G C 0.867 175.764 174.900 -0.005 0.000 1.233 108 G CA 0.745 45.846 45.100 0.000 0.000 0.993 108 G HN 1.001 nan 8.290 nan 0.000 0.553 109 H N 1.170 120.238 119.070 -0.004 0.000 2.491 109 H HA 0.011 4.609 4.556 0.070 0.000 0.290 109 H C 1.736 177.061 175.328 -0.005 0.000 1.050 109 H CA 1.767 57.812 56.048 -0.005 0.000 1.309 109 H CB -0.274 29.486 29.762 -0.004 0.000 1.392 109 H HN 0.513 nan 8.280 nan 0.000 0.554 110 D N 1.346 121.431 120.400 -0.524 0.000 2.312 110 D HA 0.029 4.711 4.640 0.071 0.000 0.211 110 D C 1.898 178.114 176.300 -0.140 0.000 0.964 110 D CA 1.068 54.866 54.000 -0.338 0.000 0.877 110 D CB 0.014 40.612 40.800 -0.338 0.000 0.924 110 D HN 0.618 nan 8.370 nan 0.000 0.515 111 A N 0.048 122.808 122.820 -0.100 0.000 2.267 111 A HA 0.179 4.542 4.320 0.071 0.000 0.213 111 A C 1.238 178.805 177.584 -0.029 0.000 1.192 111 A CA -0.188 51.817 52.037 -0.054 0.000 0.851 111 A CB 0.064 19.038 19.000 -0.044 0.000 0.881 111 A HN 0.077 nan 8.150 nan 0.000 0.494 112 L N 0.000 121.213 121.223 -0.016 0.000 2.949 112 L HA 0.000 4.382 4.340 0.071 0.000 0.249 112 L CA 0.000 54.840 54.840 0.001 0.000 0.813 112 L CB 0.000 42.075 42.059 0.026 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502