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 1ldq_1_A DATA FIRST_RESID 4 DATA SEQUENCE cSLTGKWTND LGSNMTIGAV NSRGEFTGTY TTAXXXXXXX IKESPLHGTE DATA SEQUENCE NTINKRTQPT FGFTVNWKFS ESTTVFTGQc FIDXXGKEVL KTMWLLRSSV DATA SEQUENCE NDIGDDWKAT RVGINIFTRL 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.134 174.090 0.073 0.000 1.270 4 c CA 0.000 56.388 56.329 0.098 0.000 1.963 4 c CB 0.000 42.571 42.510 0.102 0.000 2.134 5 S N 4.195 119.943 115.700 0.080 0.000 2.503 5 S HA 0.700 5.165 4.470 -0.007 0.000 0.301 5 S C 0.696 175.331 174.600 0.059 0.000 1.087 5 S CA -0.829 57.389 58.200 0.030 0.000 1.042 5 S CB 1.348 64.552 63.200 0.007 0.000 1.043 5 S HN 0.650 nan 8.310 nan 0.000 0.489 6 L N 1.284 122.436 121.223 -0.118 0.000 2.201 6 L HA 0.018 4.354 4.340 -0.007 0.000 0.212 6 L C 1.120 177.956 176.870 -0.057 0.000 1.105 6 L CA 0.556 55.246 54.840 -0.250 0.000 0.775 6 L CB -0.802 40.776 42.059 -0.803 0.000 0.913 6 L HN 0.715 nan 8.230 nan 0.000 0.440 7 T N 0.603 115.094 114.554 -0.104 0.000 2.934 7 T HA 0.380 4.725 4.350 -0.007 0.000 0.306 7 T C 0.559 175.218 174.700 -0.068 0.000 1.042 7 T CA 0.785 62.828 62.100 -0.095 0.000 1.145 7 T CB 0.796 69.612 68.868 -0.087 0.000 0.982 7 T HN 0.611 nan 8.240 nan 0.000 0.544 8 G N 2.566 111.296 108.800 -0.115 0.000 2.270 8 G HA2 0.109 4.065 3.960 -0.007 0.000 0.268 8 G HA3 0.109 4.065 3.960 -0.007 0.000 0.268 8 G C -1.789 172.947 174.900 -0.272 0.000 1.312 8 G CA -1.045 43.913 45.100 -0.236 0.000 1.050 8 G HN 0.656 nan 8.290 nan 0.000 0.474 9 K N -0.241 119.886 120.400 -0.455 0.000 2.413 9 K HA 0.582 4.898 4.320 -0.007 0.000 0.257 9 K C -1.431 174.881 176.600 -0.480 0.000 0.946 9 K CA -0.362 55.725 56.287 -0.334 0.000 0.823 9 K CB 1.804 34.171 32.500 -0.222 0.000 1.109 9 K HN 0.458 nan 8.250 nan 0.000 0.427 10 W N 0.557 121.765 121.300 -0.152 0.000 2.799 10 W HA 0.577 5.236 4.660 -0.002 0.000 0.349 10 W C 0.219 176.757 176.519 0.032 0.000 1.100 10 W CA -0.689 56.618 57.345 -0.063 0.000 1.174 10 W CB 1.974 31.349 29.460 -0.142 0.000 1.427 10 W HN 0.322 nan 8.180 nan 0.000 0.547 11 T N 1.147 115.964 114.554 0.439 0.000 2.865 11 T HA 0.541 4.887 4.350 -0.007 0.000 0.294 11 T C -0.812 174.116 174.700 0.380 0.000 1.119 11 T CA -0.559 61.743 62.100 0.336 0.000 1.007 11 T CB 1.055 70.015 68.868 0.154 0.000 1.225 11 T HN 0.562 nan 8.240 nan 0.000 0.515 12 N N 0.080 118.873 118.700 0.155 0.000 3.167 12 N HA 0.354 5.090 4.740 -0.007 0.000 0.323 12 N C 0.653 176.150 175.510 -0.022 0.000 1.478 12 N CA -0.344 52.658 53.050 -0.080 0.000 0.753 12 N CB 0.128 38.288 38.487 -0.546 0.000 1.721 12 N HN 0.613 nan 8.380 nan 0.000 0.618 13 D N -0.466 119.902 120.400 -0.053 0.000 2.144 13 D HA -0.117 4.519 4.640 -0.007 0.000 0.200 13 D C 1.407 177.723 176.300 0.026 0.000 0.978 13 D CA 0.936 54.938 54.000 0.004 0.000 0.833 13 D CB -0.111 40.695 40.800 0.010 0.000 0.961 13 D HN 0.259 nan 8.370 nan 0.000 0.470 14 L N 0.241 121.484 121.223 0.034 0.000 2.156 14 L HA 0.179 4.515 4.340 -0.007 0.000 0.208 14 L C 1.757 178.660 176.870 0.056 0.000 1.095 14 L CA 1.613 56.490 54.840 0.061 0.000 0.770 14 L CB -0.592 41.525 42.059 0.096 0.000 0.914 14 L HN 0.463 nan 8.230 nan 0.000 0.439 15 G N -1.069 107.764 108.800 0.055 0.000 2.327 15 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.159 15 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.159 15 G C 0.040 174.981 174.900 0.070 0.000 1.056 15 G CA -0.005 45.128 45.100 0.056 0.000 0.751 15 G HN 0.191 nan 8.290 nan 0.000 0.488 16 S N 0.371 116.131 115.700 0.100 0.000 2.537 16 S HA 0.735 5.201 4.470 -0.007 0.000 0.301 16 S C 0.009 174.639 174.600 0.051 0.000 1.092 16 S CA -0.867 57.386 58.200 0.087 0.000 1.048 16 S CB 1.294 64.601 63.200 0.180 0.000 1.053 16 S HN 0.429 nan 8.310 nan 0.000 0.501 17 N N 1.895 120.554 118.700 -0.068 0.000 2.430 17 N HA 0.553 5.289 4.740 -0.007 0.000 0.298 17 N C -0.851 174.484 175.510 -0.292 0.000 1.130 17 N CA -0.475 52.524 53.050 -0.085 0.000 0.894 17 N CB 1.635 40.089 38.487 -0.055 0.000 1.209 17 N HN 0.590 nan 8.380 nan 0.000 0.503 18 M N 0.408 119.867 119.600 -0.235 0.000 2.378 18 M HA 0.343 4.818 4.480 -0.007 0.000 0.289 18 M C -1.571 174.625 176.300 -0.174 0.000 1.136 18 M CA -0.320 54.772 55.300 -0.347 0.000 0.917 18 M CB 1.883 34.141 32.600 -0.571 0.000 1.669 18 M HN 0.306 nan 8.290 nan 0.000 0.461 19 T N 5.589 120.035 114.554 -0.180 0.000 2.824 19 T HA 0.672 5.018 4.350 -0.007 0.000 0.282 19 T C -0.833 173.760 174.700 -0.178 0.000 0.993 19 T CA -0.412 61.606 62.100 -0.136 0.000 0.967 19 T CB 1.057 69.857 68.868 -0.113 0.000 0.960 19 T HN 0.558 nan 8.240 nan 0.000 0.441 20 I N 2.090 122.557 120.570 -0.171 0.000 2.509 20 I HA 0.575 4.741 4.170 -0.007 0.000 0.293 20 I C 0.940 176.958 176.117 -0.164 0.000 1.020 20 I CA -0.812 60.343 61.300 -0.242 0.000 1.088 20 I CB 2.063 39.799 38.000 -0.440 0.000 1.267 20 I HN 0.717 nan 8.210 nan 0.000 0.430 21 G N 3.204 111.934 108.800 -0.115 0.000 2.543 21 G HA2 0.658 4.614 3.960 -0.007 0.000 0.267 21 G HA3 0.658 4.614 3.960 -0.007 0.000 0.267 21 G C -0.207 174.661 174.900 -0.053 0.000 1.406 21 G CA -0.483 44.577 45.100 -0.067 0.000 1.048 21 G HN 0.756 nan 8.290 nan 0.000 0.548 22 A N -1.506 121.302 122.820 -0.020 0.000 2.425 22 A HA 0.457 4.773 4.320 -0.007 0.000 0.242 22 A C 0.158 177.771 177.584 0.049 0.000 1.077 22 A CA 0.160 52.196 52.037 -0.002 0.000 0.781 22 A CB 0.642 19.642 19.000 0.001 0.000 1.020 22 A HN 1.763 nan 8.150 nan 0.000 0.494 23 V N 2.926 122.875 119.914 0.059 0.000 2.409 23 V HA 0.507 4.623 4.120 -0.007 0.000 0.291 23 V C 0.023 176.163 176.094 0.077 0.000 1.020 23 V CA -0.820 61.553 62.300 0.123 0.000 0.848 23 V CB 0.836 32.765 31.823 0.176 0.000 0.990 23 V HN 1.152 nan 8.190 nan 0.000 0.430 24 N N 4.805 123.545 118.700 0.068 0.000 2.229 24 N HA 0.046 4.782 4.740 -0.007 0.000 0.242 24 N C 1.253 176.787 175.510 0.041 0.000 1.327 24 N CA 0.429 53.504 53.050 0.042 0.000 0.896 24 N CB 0.033 38.538 38.487 0.030 0.000 1.129 24 N HN 0.833 nan 8.380 nan 0.000 0.490 25 S N -1.863 113.854 115.700 0.029 0.000 2.507 25 S HA -0.041 4.425 4.470 -0.007 0.000 0.235 25 S C 1.227 175.844 174.600 0.028 0.000 0.988 25 S CA 0.321 58.537 58.200 0.027 0.000 0.944 25 S CB -0.373 62.839 63.200 0.019 0.000 0.762 25 S HN 0.563 nan 8.310 nan 0.000 0.526 26 R N 0.281 120.797 120.500 0.027 0.000 2.334 26 R HA 0.277 4.613 4.340 -0.007 0.000 0.216 26 R C 1.587 177.906 176.300 0.031 0.000 0.905 26 R CA 0.459 56.571 56.100 0.021 0.000 1.064 26 R CB 0.065 30.370 30.300 0.008 0.000 1.046 26 R HN 0.583 nan 8.270 nan 0.000 0.508 27 G N 1.343 110.175 108.800 0.054 0.000 2.195 27 G HA2 -0.280 3.675 3.960 -0.007 0.000 0.246 27 G HA3 -0.280 3.675 3.960 -0.007 0.000 0.246 27 G C -0.090 174.863 174.900 0.087 0.000 0.984 27 G CA -0.160 44.994 45.100 0.091 0.000 0.633 27 G HN 0.375 nan 8.290 nan 0.000 0.525 28 E N -0.249 119.961 120.200 0.017 0.000 2.408 28 E HA 0.575 4.921 4.350 -0.007 0.000 0.259 28 E C 0.089 176.719 176.600 0.049 0.000 1.110 28 E CA 0.451 56.803 56.400 -0.080 0.000 0.929 28 E CB 0.407 30.072 29.700 -0.058 0.000 0.971 28 E HN 0.835 nan 8.360 nan 0.000 0.438 29 F N -2.240 117.714 119.950 0.007 0.000 2.719 29 F HA 0.540 5.065 4.527 -0.004 0.000 0.309 29 F C -1.037 174.739 175.800 -0.040 0.000 1.138 29 F CA -0.956 57.023 58.000 -0.034 0.000 0.943 29 F CB 1.048 39.998 39.000 -0.084 0.000 1.304 29 F HN 0.188 nan 8.300 nan 0.000 0.445 30 T N 0.309 115.010 114.554 0.245 0.000 2.916 30 T HA 0.941 5.287 4.350 -0.007 0.000 0.292 30 T C -0.373 174.319 174.700 -0.014 0.000 1.064 30 T CA -0.363 61.771 62.100 0.057 0.000 1.011 30 T CB 1.888 70.766 68.868 0.016 0.000 1.152 30 T HN 1.348 nan 8.240 nan 0.000 0.510 31 G N 0.130 108.839 108.800 -0.151 0.000 2.488 31 G HA2 0.573 4.529 3.960 -0.007 0.000 0.301 31 G HA3 0.573 4.529 3.960 -0.007 0.000 0.301 31 G C -1.538 173.257 174.900 -0.175 0.000 1.339 31 G CA -0.602 44.397 45.100 -0.170 0.000 0.803 31 G HN 0.725 nan 8.290 nan 0.000 0.482 32 T N -0.336 114.133 114.554 -0.141 0.000 2.887 32 T HA 0.582 4.928 4.350 -0.007 0.000 0.288 32 T C -1.723 172.947 174.700 -0.051 0.000 1.021 32 T CA -0.216 61.836 62.100 -0.080 0.000 1.000 32 T CB 1.921 70.756 68.868 -0.055 0.000 1.034 32 T HN 0.462 nan 8.240 nan 0.000 0.467 33 Y N 1.641 121.892 120.300 -0.082 0.000 2.326 33 Y HA 0.473 5.020 4.550 -0.006 0.000 0.331 33 Y C -0.294 175.672 175.900 0.110 0.000 0.962 33 Y CA -0.478 57.614 58.100 -0.013 0.000 1.167 33 Y CB 1.298 39.734 38.460 -0.041 0.000 1.148 33 Y HN 0.607 nan 8.280 nan 0.000 0.463 34 T N 4.030 118.543 114.554 -0.068 0.000 2.797 34 T HA 0.587 4.932 4.350 -0.007 0.000 0.279 34 T C -0.711 174.044 174.700 0.091 0.000 0.991 34 T CA -0.694 61.440 62.100 0.057 0.000 0.979 34 T CB 1.037 69.894 68.868 -0.019 0.000 0.943 34 T HN 0.652 nan 8.240 nan 0.000 0.444 35 T N -0.453 114.208 114.554 0.179 0.000 3.105 35 T HA 0.761 5.107 4.350 -0.007 0.000 0.321 35 T C -0.190 174.523 174.700 0.022 0.000 1.135 35 T CA -0.915 61.277 62.100 0.153 0.000 1.053 35 T CB 1.387 70.439 68.868 0.307 0.000 1.133 35 T HN 0.705 nan 8.240 nan 0.000 0.463 45 K N 3.464 123.794 120.400 -0.115 0.000 2.507 45 K HA 0.498 4.814 4.320 -0.007 0.000 0.251 45 K C -1.388 175.298 176.600 0.143 0.000 0.943 45 K CA -0.460 55.794 56.287 -0.055 0.000 0.794 45 K CB 2.438 34.730 32.500 -0.346 0.000 1.188 45 K HN 0.711 nan 8.250 nan 0.000 0.428 46 E N 1.115 121.412 120.200 0.162 0.000 2.197 46 E HA 0.351 4.697 4.350 -0.007 0.000 0.281 46 E C -0.673 176.067 176.600 0.233 0.000 0.995 46 E CA -0.322 56.187 56.400 0.182 0.000 0.808 46 E CB 1.467 31.224 29.700 0.094 0.000 1.093 46 E HN 0.312 nan 8.360 nan 0.000 0.394 47 S N 3.427 119.274 115.700 0.245 0.000 2.542 47 S HA 0.489 4.955 4.470 -0.007 0.000 0.293 47 S C -2.485 172.120 174.600 0.007 0.000 1.089 47 S CA -1.359 56.928 58.200 0.144 0.000 0.961 47 S CB 1.736 65.016 63.200 0.133 0.000 1.062 47 S HN 0.407 nan 8.310 nan 0.000 0.483 48 P HA 0.327 nan 4.420 nan 0.000 0.274 48 P C -1.137 176.008 177.300 -0.259 0.000 1.231 48 P CA -0.521 62.481 63.100 -0.163 0.000 0.790 48 P CB 0.741 32.363 31.700 -0.130 0.000 0.951 49 L N 2.849 123.848 121.223 -0.373 0.000 2.408 49 L HA 0.560 4.896 4.340 -0.007 0.000 0.268 49 L C -1.316 175.270 176.870 -0.474 0.000 0.986 49 L CA -0.640 54.015 54.840 -0.308 0.000 0.820 49 L CB 1.846 43.740 42.059 -0.274 0.000 1.303 49 L HN 0.432 nan 8.230 nan 0.000 0.411 50 H N 3.943 123.006 119.070 -0.012 0.000 2.924 50 H HA 0.615 5.167 4.556 -0.007 0.000 0.333 50 H C -0.433 174.817 175.328 -0.131 0.000 0.979 50 H CA -0.255 55.745 56.048 -0.080 0.000 1.326 50 H CB 2.031 31.748 29.762 -0.074 0.000 1.600 50 H HN 0.944 nan 8.280 nan 0.000 0.520 51 G N 0.906 109.442 108.800 -0.441 0.000 3.086 51 G HA2 0.600 4.556 3.960 -0.007 0.000 0.282 51 G HA3 0.600 4.556 3.960 -0.007 0.000 0.282 51 G C -1.025 173.181 174.900 -1.157 0.000 1.343 51 G CA -0.552 44.135 45.100 -0.688 0.000 0.895 51 G HN 0.418 nan 8.290 nan 0.000 0.557 52 T N -0.124 114.016 114.554 -0.690 0.000 2.889 52 T HA 0.527 4.872 4.350 -0.007 0.000 0.315 52 T C -1.292 173.505 174.700 0.161 0.000 1.291 52 T CA -0.617 61.307 62.100 -0.294 0.000 1.028 52 T CB 2.107 70.905 68.868 -0.116 0.000 1.235 52 T HN 0.838 nan 8.240 nan 0.000 0.491 53 E N 1.761 122.115 120.200 0.257 0.000 2.238 53 E HA 0.463 4.809 4.350 -0.007 0.000 0.267 53 E C -0.697 176.009 176.600 0.177 0.000 0.887 53 E CA -0.995 55.601 56.400 0.326 0.000 0.769 53 E CB 1.303 31.212 29.700 0.348 0.000 1.187 53 E HN 0.410 nan 8.360 nan 0.000 0.416 54 N N 2.102 120.891 118.700 0.149 0.000 2.475 54 N HA -0.000 4.736 4.740 -0.007 0.000 0.267 54 N C -0.120 175.436 175.510 0.078 0.000 1.169 54 N CA 0.534 53.636 53.050 0.087 0.000 0.947 54 N CB 1.086 39.609 38.487 0.061 0.000 1.061 54 N HN 0.704 nan 8.380 nan 0.000 0.466 55 T N 1.233 115.823 114.554 0.060 0.000 3.132 55 T HA 0.188 4.534 4.350 -0.007 0.000 0.274 55 T C 1.950 176.673 174.700 0.037 0.000 1.011 55 T CA -0.428 61.702 62.100 0.051 0.000 0.899 55 T CB 0.146 69.043 68.868 0.049 0.000 1.089 55 T HN 0.339 nan 8.240 nan 0.000 0.543 56 I N 2.642 123.232 120.570 0.034 0.000 2.145 56 I HA -0.123 4.043 4.170 -0.007 0.000 0.244 56 I C 1.625 177.757 176.117 0.025 0.000 1.075 56 I CA 1.295 62.611 61.300 0.026 0.000 1.332 56 I CB -0.687 37.326 38.000 0.023 0.000 1.033 56 I HN 0.372 nan 8.210 nan 0.000 0.410 57 N N 0.747 119.464 118.700 0.027 0.000 2.338 57 N HA -0.006 4.729 4.740 -0.007 0.000 0.251 57 N C -0.272 175.255 175.510 0.028 0.000 1.199 57 N CA -0.051 53.015 53.050 0.026 0.000 0.879 57 N CB 0.512 39.015 38.487 0.025 0.000 1.159 57 N HN 0.059 nan 8.380 nan 0.000 0.514 58 K N 0.632 121.051 120.400 0.030 0.000 3.012 58 K HA -0.201 4.115 4.320 -0.007 0.000 0.259 58 K C -0.283 176.337 176.600 0.033 0.000 0.989 58 K CA 0.529 56.835 56.287 0.031 0.000 0.728 58 K CB -1.138 31.378 32.500 0.027 0.000 1.260 58 K HN 0.324 nan 8.250 nan 0.000 0.480 59 R N 0.221 120.743 120.500 0.035 0.000 2.623 59 R HA 0.013 4.349 4.340 -0.007 0.000 0.271 59 R C 1.912 178.236 176.300 0.040 0.000 1.043 59 R CA 0.812 56.934 56.100 0.037 0.000 1.083 59 R CB 0.087 30.407 30.300 0.034 0.000 0.974 59 R HN 0.398 nan 8.270 nan 0.000 0.436 60 T N -1.086 113.495 114.554 0.044 0.000 3.055 60 T HA -0.039 4.307 4.350 -0.007 0.000 0.265 60 T C 0.667 175.397 174.700 0.051 0.000 1.111 60 T CA 0.708 62.837 62.100 0.048 0.000 1.118 60 T CB 0.267 69.167 68.868 0.054 0.000 0.909 60 T HN 0.518 nan 8.240 nan 0.000 0.501 61 Q N 2.452 122.275 119.800 0.039 0.000 2.965 61 Q HA 0.316 4.652 4.340 -0.007 0.000 0.288 61 Q C -2.765 173.210 176.000 -0.041 0.000 0.974 61 Q CA -2.132 53.669 55.803 -0.003 0.000 0.849 61 Q CB 1.764 30.518 28.738 0.026 0.000 1.280 61 Q HN 0.423 nan 8.270 nan 0.000 0.441 62 P HA -0.016 nan 4.420 nan 0.000 0.271 62 P C -0.089 177.245 177.300 0.057 0.000 1.216 62 P CA 0.028 63.155 63.100 0.044 0.000 0.776 62 P CB 1.400 33.153 31.700 0.088 0.000 0.881 63 T N 2.592 117.166 114.554 0.033 0.000 2.913 63 T HA 0.631 4.976 4.350 -0.007 0.000 0.287 63 T C -0.459 174.306 174.700 0.108 0.000 1.008 63 T CA -0.096 61.981 62.100 -0.039 0.000 1.067 63 T CB -0.249 68.583 68.868 -0.060 0.000 0.996 63 T HN 0.424 nan 8.240 nan 0.000 0.513 64 F N -0.415 119.560 119.950 0.041 0.000 2.773 64 F HA 0.774 5.297 4.527 -0.006 0.000 0.314 64 F C -0.601 175.281 175.800 0.136 0.000 1.160 64 F CA -1.106 56.970 58.000 0.126 0.000 0.920 64 F CB 0.907 40.031 39.000 0.208 0.000 1.323 64 F HN 0.792 nan 8.300 nan 0.000 0.457 65 G N 0.526 109.610 108.800 0.474 0.000 2.718 65 G HA2 0.738 4.694 3.960 -0.007 0.000 0.295 65 G HA3 0.738 4.694 3.960 -0.007 0.000 0.295 65 G C -2.264 172.913 174.900 0.462 0.000 1.421 65 G CA -0.649 44.628 45.100 0.294 0.000 0.902 65 G HN 1.472 nan 8.290 nan 0.000 0.501 66 F N -1.369 118.759 119.950 0.298 0.000 2.693 66 F HA 0.817 5.340 4.527 -0.007 0.000 0.309 66 F C -0.786 175.119 175.800 0.176 0.000 1.129 66 F CA -1.267 56.845 58.000 0.187 0.000 0.948 66 F CB 1.376 40.532 39.000 0.261 0.000 1.315 66 F HN 0.456 nan 8.300 nan 0.000 0.447 67 T N 2.289 117.059 114.554 0.359 0.000 2.797 67 T HA 0.618 4.964 4.350 -0.007 0.000 0.279 67 T C -0.924 173.855 174.700 0.133 0.000 0.991 67 T CA -0.635 61.578 62.100 0.188 0.000 0.979 67 T CB 1.633 70.552 68.868 0.086 0.000 0.943 67 T HN 0.588 nan 8.240 nan 0.000 0.444 68 V N 4.170 124.053 119.914 -0.052 0.000 2.350 68 V HA 0.331 4.446 4.120 -0.007 0.000 0.276 68 V C 0.536 176.231 176.094 -0.665 0.000 1.028 68 V CA -0.902 61.146 62.300 -0.420 0.000 0.860 68 V CB 1.004 32.342 31.823 -0.809 0.000 0.990 68 V HN 0.877 nan 8.190 nan 0.000 0.453 69 N N 5.057 123.496 118.700 -0.435 0.000 2.602 69 N HA 0.178 4.914 4.740 -0.007 0.000 0.238 69 N C -0.392 174.923 175.510 -0.325 0.000 1.084 69 N CA -0.675 52.193 53.050 -0.303 0.000 0.952 69 N CB 0.349 38.785 38.487 -0.085 0.000 1.244 69 N HN 0.663 nan 8.380 nan 0.000 0.512 70 W N 3.047 124.277 121.300 -0.116 0.000 2.314 70 W HA -0.016 4.640 4.660 -0.007 0.000 0.339 70 W C 1.420 177.814 176.519 -0.208 0.000 1.293 70 W CA -0.669 56.517 57.345 -0.265 0.000 1.288 70 W CB 0.541 29.685 29.460 -0.527 0.000 1.186 70 W HN 0.282 nan 8.180 nan 0.000 0.566 71 K N 2.435 122.927 120.400 0.153 0.000 2.361 71 K HA 0.053 4.369 4.320 -0.007 0.000 0.194 71 K C 0.761 177.492 176.600 0.218 0.000 1.032 71 K CA 0.390 56.791 56.287 0.190 0.000 1.048 71 K CB -0.001 32.661 32.500 0.269 0.000 0.842 71 K HN 0.582 nan 8.250 nan 0.000 0.526 72 F N -0.108 119.943 119.950 0.169 0.000 2.668 72 F HA 0.379 4.901 4.527 -0.007 0.000 0.301 72 F C 0.179 176.013 175.800 0.058 0.000 1.106 72 F CA -1.125 56.929 58.000 0.090 0.000 1.289 72 F CB -0.117 38.922 39.000 0.064 0.000 1.006 72 F HN -0.187 nan 8.300 nan 0.000 0.535 73 S N -1.112 114.443 115.700 -0.242 0.000 2.611 73 S HA 0.361 4.827 4.470 -0.007 0.000 0.268 73 S C -0.432 174.121 174.600 -0.079 0.000 1.156 73 S CA -0.910 57.181 58.200 -0.181 0.000 0.817 73 S CB 1.281 64.271 63.200 -0.350 0.000 1.122 73 S HN 0.266 nan 8.310 nan 0.000 0.466 74 E N 0.756 120.926 120.200 -0.049 0.000 2.394 74 E HA 0.296 4.642 4.350 -0.007 0.000 0.191 74 E C -0.181 176.423 176.600 0.006 0.000 1.044 74 E CA -0.228 56.166 56.400 -0.012 0.000 0.939 74 E CB 0.480 30.172 29.700 -0.012 0.000 1.089 74 E HN 0.448 nan 8.360 nan 0.000 0.456 75 S N 0.361 116.074 115.700 0.020 0.000 2.713 75 S HA 0.481 4.947 4.470 -0.007 0.000 0.283 75 S C 0.123 174.893 174.600 0.284 0.000 1.161 75 S CA -0.463 57.788 58.200 0.085 0.000 0.999 75 S CB 1.748 64.928 63.200 -0.033 0.000 1.039 75 S HN -0.007 nan 8.310 nan 0.000 0.548 76 T N 1.449 116.146 114.554 0.239 0.000 2.909 76 T HA 0.615 4.961 4.350 -0.007 0.000 0.299 76 T C -1.074 173.746 174.700 0.200 0.000 1.073 76 T CA -0.485 61.711 62.100 0.159 0.000 0.999 76 T CB 1.841 70.732 68.868 0.038 0.000 1.098 76 T HN 0.505 nan 8.240 nan 0.000 0.477 77 T N 2.074 116.699 114.554 0.117 0.000 2.881 77 T HA 0.633 4.979 4.350 -0.007 0.000 0.290 77 T C -0.429 174.253 174.700 -0.029 0.000 1.000 77 T CA -0.683 61.463 62.100 0.075 0.000 0.978 77 T CB 1.225 70.220 68.868 0.212 0.000 0.997 77 T HN 0.609 nan 8.240 nan 0.000 0.443 78 V N 0.756 120.617 119.914 -0.089 0.000 2.581 78 V HA 0.883 4.999 4.120 -0.007 0.000 0.303 78 V C -1.244 174.725 176.094 -0.209 0.000 1.041 78 V CA -0.991 61.269 62.300 -0.066 0.000 0.907 78 V CB 1.207 33.009 31.823 -0.034 0.000 0.994 78 V HN 0.719 nan 8.190 nan 0.000 0.442 79 F N 1.366 121.114 119.950 -0.336 0.000 2.540 79 F HA 0.796 5.320 4.527 -0.005 0.000 0.317 79 F C 0.402 175.995 175.800 -0.344 0.000 1.104 79 F CA -0.312 57.470 58.000 -0.364 0.000 0.913 79 F CB 2.467 40.981 39.000 -0.810 0.000 1.170 79 F HN 0.765 nan 8.300 nan 0.000 0.450 80 T N 0.987 115.504 114.554 -0.062 0.000 2.906 80 T HA 0.887 5.233 4.350 -0.007 0.000 0.295 80 T C -0.394 174.097 174.700 -0.349 0.000 1.075 80 T CA -0.088 61.872 62.100 -0.232 0.000 1.005 80 T CB 1.695 70.465 68.868 -0.164 0.000 1.136 80 T HN 1.047 nan 8.240 nan 0.000 0.498 81 G N 1.178 109.557 108.800 -0.702 0.000 2.336 81 G HA2 0.461 4.417 3.960 -0.007 0.000 0.286 81 G HA3 0.461 4.417 3.960 -0.007 0.000 0.286 81 G C -1.984 172.472 174.900 -0.740 0.000 1.269 81 G CA -0.523 44.228 45.100 -0.582 0.000 0.873 81 G HN 0.795 nan 8.290 nan 0.000 0.494 82 Q N -1.330 118.225 119.800 -0.408 0.000 2.345 82 Q HA 0.512 4.847 4.340 -0.007 0.000 0.275 82 Q C -1.230 174.602 176.000 -0.280 0.000 1.063 82 Q CA -0.698 54.864 55.803 -0.401 0.000 0.819 82 Q CB 2.524 30.846 28.738 -0.693 0.000 1.356 82 Q HN 0.858 nan 8.270 nan 0.000 0.418 83 c N 5.107 123.639 118.600 -0.113 0.000 2.322 83 c HA 0.531 5.096 4.570 -0.007 0.000 0.343 83 c C -0.945 173.057 174.090 -0.147 0.000 1.190 83 c CA -0.290 56.017 56.329 -0.038 0.000 1.704 83 c CB -1.516 41.009 42.510 0.025 0.000 2.293 83 c HN 0.607 nan 8.230 nan 0.000 0.523 84 F N 5.973 126.008 119.950 0.141 0.000 2.422 84 F HA 0.523 5.045 4.527 -0.009 0.000 0.333 84 F C 0.622 176.495 175.800 0.122 0.000 1.095 84 F CA -1.075 56.994 58.000 0.116 0.000 1.038 84 F CB 0.967 40.026 39.000 0.099 0.000 1.156 84 F HN 0.296 nan 8.300 nan 0.000 0.483 85 I N 4.078 124.840 120.570 0.321 0.000 2.241 85 I HA 0.046 4.212 4.170 -0.007 0.000 0.294 85 I C 0.514 176.736 176.117 0.175 0.000 1.145 85 I CA -0.324 61.100 61.300 0.207 0.000 1.261 85 I CB -0.704 37.386 38.000 0.151 0.000 1.475 85 I HN 0.618 nan 8.210 nan 0.000 0.533 90 K N 1.448 121.889 120.400 0.069 0.000 2.185 90 K HA 0.472 4.788 4.320 -0.007 0.000 0.271 90 K C -0.682 175.998 176.600 0.133 0.000 1.013 90 K CA -0.169 56.167 56.287 0.081 0.000 0.943 90 K CB 1.702 34.248 32.500 0.078 0.000 0.998 90 K HN 0.323 nan 8.250 nan 0.000 0.468 91 E N 1.577 121.870 120.200 0.154 0.000 2.194 91 E HA 0.153 4.498 4.350 -0.007 0.000 0.284 91 E C -1.062 175.768 176.600 0.385 0.000 1.035 91 E CA -0.375 56.182 56.400 0.261 0.000 0.836 91 E CB 1.592 31.464 29.700 0.287 0.000 1.070 91 E HN 0.150 nan 8.360 nan 0.000 0.401 92 V N 5.350 125.483 119.914 0.366 0.000 2.769 92 V HA 0.454 4.570 4.120 -0.007 0.000 0.312 92 V C -1.227 175.058 176.094 0.318 0.000 1.061 92 V CA -0.723 61.801 62.300 0.373 0.000 0.931 92 V CB 1.496 33.494 31.823 0.292 0.000 1.010 92 V HN 0.556 nan 8.190 nan 0.000 0.433 93 L N 6.609 127.988 121.223 0.261 0.000 2.294 93 L HA 0.582 4.918 4.340 -0.007 0.000 0.283 93 L C -0.177 176.883 176.870 0.316 0.000 1.015 93 L CA -0.507 54.448 54.840 0.193 0.000 0.831 93 L CB 1.499 43.530 42.059 -0.047 0.000 1.217 93 L HN 0.533 nan 8.230 nan 0.000 0.420 94 K N 2.929 123.519 120.400 0.317 0.000 2.240 94 K HA 0.530 4.846 4.320 -0.007 0.000 0.271 94 K C -0.157 176.584 176.600 0.235 0.000 1.018 94 K CA -0.387 56.072 56.287 0.288 0.000 0.874 94 K CB 1.967 34.668 32.500 0.335 0.000 1.098 94 K HN 0.628 nan 8.250 nan 0.000 0.458 95 T N -0.247 114.467 114.554 0.268 0.000 2.887 95 T HA 0.664 5.010 4.350 -0.007 0.000 0.292 95 T C -0.234 174.578 174.700 0.187 0.000 1.087 95 T CA -1.021 61.235 62.100 0.260 0.000 1.009 95 T CB 1.521 70.713 68.868 0.539 0.000 1.203 95 T HN 0.326 nan 8.240 nan 0.000 0.518 96 M N 1.873 121.535 119.600 0.103 0.000 2.501 96 M HA 0.530 5.006 4.480 -0.007 0.000 0.293 96 M C -1.521 174.739 176.300 -0.068 0.000 1.192 96 M CA -0.599 54.648 55.300 -0.089 0.000 0.886 96 M CB 2.731 35.250 32.600 -0.134 0.000 1.710 96 M HN 0.924 nan 8.290 nan 0.000 0.457 97 W N 2.186 123.358 121.300 -0.213 0.000 3.029 97 W HA 0.808 5.464 4.660 -0.008 0.000 0.339 97 W C -2.602 173.741 176.519 -0.294 0.000 1.198 97 W CA -0.976 56.104 57.345 -0.441 0.000 1.148 97 W CB 1.170 30.038 29.460 -0.985 0.000 1.451 97 W HN 0.528 nan 8.180 nan 0.000 0.564 98 L N 3.009 124.342 121.223 0.182 0.000 2.381 98 L HA 0.404 4.739 4.340 -0.007 0.000 0.274 98 L C -0.993 176.025 176.870 0.247 0.000 0.988 98 L CA -1.030 53.920 54.840 0.183 0.000 0.824 98 L CB 2.047 44.122 42.059 0.028 0.000 1.263 98 L HN 0.287 nan 8.230 nan 0.000 0.410 99 L N 4.383 125.799 121.223 0.323 0.000 2.295 99 L HA 0.503 4.839 4.340 -0.007 0.000 0.281 99 L C -0.248 176.671 176.870 0.082 0.000 1.018 99 L CA -0.347 54.578 54.840 0.142 0.000 0.841 99 L CB 1.041 43.137 42.059 0.061 0.000 1.218 99 L HN 0.514 nan 8.230 nan 0.000 0.424 100 R N 3.244 123.778 120.500 0.056 0.000 2.221 100 R HA 0.597 4.933 4.340 -0.007 0.000 0.327 100 R C -0.621 175.681 176.300 0.002 0.000 1.033 100 R CA 0.130 56.243 56.100 0.022 0.000 0.887 100 R CB 0.848 31.160 30.300 0.020 0.000 1.057 100 R HN 0.744 nan 8.270 nan 0.000 0.455 101 S N 1.752 117.434 115.700 -0.030 0.000 2.654 101 S HA 0.373 4.838 4.470 -0.007 0.000 0.283 101 S C -0.827 173.746 174.600 -0.045 0.000 1.180 101 S CA -0.631 57.539 58.200 -0.049 0.000 1.021 101 S CB 1.302 64.458 63.200 -0.074 0.000 1.018 101 S HN 0.708 nan 8.310 nan 0.000 0.532 102 S N 1.836 117.511 115.700 -0.042 0.000 2.438 102 S HA 0.564 5.030 4.470 -0.007 0.000 0.293 102 S C -0.289 174.285 174.600 -0.043 0.000 1.141 102 S CA -0.733 57.446 58.200 -0.034 0.000 1.080 102 S CB 0.012 63.199 63.200 -0.022 0.000 0.978 102 S HN 0.650 nan 8.310 nan 0.000 0.479 103 V N 2.890 122.777 119.914 -0.045 0.000 2.732 103 V HA 0.578 4.694 4.120 -0.007 0.000 0.310 103 V C 0.797 176.876 176.094 -0.025 0.000 1.053 103 V CA -0.969 61.303 62.300 -0.047 0.000 0.957 103 V CB 1.365 33.145 31.823 -0.072 0.000 1.018 103 V HN 0.838 nan 8.190 nan 0.000 0.452 104 N N 1.470 120.160 118.700 -0.017 0.000 2.188 104 N HA -0.052 4.683 4.740 -0.007 0.000 0.184 104 N C 0.128 175.639 175.510 0.002 0.000 1.018 104 N CA 1.636 54.682 53.050 -0.006 0.000 0.858 104 N CB -0.014 38.472 38.487 -0.002 0.000 0.989 104 N HN 0.984 nan 8.380 nan 0.000 0.426 105 D N -0.656 119.748 120.400 0.007 0.000 2.481 105 D HA 0.235 4.871 4.640 -0.007 0.000 0.244 105 D C 0.656 176.972 176.300 0.026 0.000 1.057 105 D CA -0.605 53.407 54.000 0.019 0.000 0.848 105 D CB 1.867 42.684 40.800 0.029 0.000 1.388 105 D HN -0.128 nan 8.370 nan 0.000 0.475 106 I N 2.502 123.091 120.570 0.031 0.000 3.010 106 I HA -0.026 4.140 4.170 -0.007 0.000 0.271 106 I C 1.498 177.660 176.117 0.074 0.000 1.293 106 I CA 1.058 62.383 61.300 0.041 0.000 1.452 106 I CB -0.040 37.981 38.000 0.035 0.000 1.082 106 I HN 0.604 nan 8.210 nan 0.000 0.484 107 G N 0.001 108.852 108.800 0.084 0.000 2.421 107 G HA2 -0.185 3.770 3.960 -0.007 0.000 0.217 107 G HA3 -0.185 3.770 3.960 -0.007 0.000 0.217 107 G C 1.179 176.226 174.900 0.245 0.000 1.143 107 G CA 0.635 45.815 45.100 0.133 0.000 0.784 107 G HN 0.403 nan 8.290 nan 0.000 0.541 108 D N 0.352 120.844 120.400 0.154 0.000 2.349 108 D HA -0.009 4.627 4.640 -0.007 0.000 0.215 108 D C 1.723 177.924 176.300 -0.165 0.000 1.016 108 D CA 0.457 54.491 54.000 0.057 0.000 0.870 108 D CB 0.094 40.867 40.800 -0.044 0.000 0.917 108 D HN 0.286 nan 8.370 nan 0.000 0.524 109 D N 1.736 122.131 120.400 -0.007 0.000 2.248 109 D HA -0.240 4.395 4.640 -0.007 0.000 0.191 109 D C 2.121 178.374 176.300 -0.079 0.000 1.013 109 D CA 1.777 55.758 54.000 -0.032 0.000 0.883 109 D CB -0.308 40.519 40.800 0.046 0.000 0.915 109 D HN 0.405 nan 8.370 nan 0.000 0.448 110 W N 1.762 123.062 121.300 -0.000 0.000 2.313 110 W HA -0.219 4.437 4.660 -0.007 0.000 0.293 110 W C 1.174 177.693 176.519 -0.000 0.000 1.216 110 W CA 1.423 58.767 57.345 -0.002 0.000 1.223 110 W CB -0.977 28.481 29.460 -0.003 0.000 1.138 110 W HN 0.239 nan 8.180 nan 0.000 0.535 111 K N 0.633 120.363 120.400 -1.117 0.000 2.397 111 K HA 0.422 4.738 4.320 -0.007 0.000 0.202 111 K C 1.379 177.690 176.600 -0.481 0.000 1.022 111 K CA 0.615 56.297 56.287 -1.008 0.000 1.141 111 K CB -0.062 31.422 32.500 -1.694 0.000 0.857 111 K HN 0.022 nan 8.250 nan 0.000 0.514 112 A N 1.000 123.630 122.820 -0.317 0.000 2.251 112 A HA 0.131 4.447 4.320 -0.007 0.000 0.209 112 A C 0.010 177.537 177.584 -0.095 0.000 1.187 112 A CA 0.105 52.033 52.037 -0.181 0.000 0.823 112 A CB 0.050 18.968 19.000 -0.138 0.000 0.846 112 A HN 0.254 nan 8.150 nan 0.000 0.486 113 T N 0.795 115.304 114.554 -0.076 0.000 2.840 113 T HA 0.470 4.815 4.350 -0.007 0.000 0.287 113 T C -0.336 174.364 174.700 0.001 0.000 0.991 113 T CA -0.474 61.614 62.100 -0.020 0.000 0.964 113 T CB 1.280 70.142 68.868 -0.010 0.000 0.954 113 T HN 0.385 nan 8.240 nan 0.000 0.438 114 R N 1.385 121.922 120.500 0.060 0.000 2.540 114 R HA 0.815 5.151 4.340 -0.007 0.000 0.287 114 R C -0.777 175.569 176.300 0.076 0.000 0.980 114 R CA -0.835 55.324 56.100 0.098 0.000 0.966 114 R CB 1.999 32.427 30.300 0.213 0.000 1.106 114 R HN 0.395 nan 8.270 nan 0.000 0.480 115 V N 0.853 120.664 119.914 -0.172 0.000 3.001 115 V HA 0.949 5.065 4.120 -0.007 0.000 0.314 115 V C -0.521 174.941 176.094 -1.054 0.000 1.099 115 V CA -0.194 61.788 62.300 -0.530 0.000 0.989 115 V CB 2.022 33.651 31.823 -0.323 0.000 1.040 115 V HN 0.940 nan 8.190 nan 0.000 0.434 116 G N 3.580 111.337 108.800 -1.738 0.000 2.441 116 G HA2 0.483 4.439 3.960 -0.007 0.000 0.294 116 G HA3 0.483 4.439 3.960 -0.007 0.000 0.294 116 G C -1.911 172.219 174.900 -1.283 0.000 1.393 116 G CA -0.194 44.005 45.100 -1.501 0.000 0.796 116 G HN 0.898 nan 8.290 nan 0.000 0.494 117 I N -0.640 119.640 120.570 -0.483 0.000 3.100 117 I HA 0.734 4.900 4.170 -0.007 0.000 0.312 117 I C -0.833 175.427 176.117 0.238 0.000 1.063 117 I CA -1.338 59.884 61.300 -0.130 0.000 1.031 117 I CB 2.290 40.257 38.000 -0.055 0.000 1.243 117 I HN 0.666 nan 8.210 nan 0.000 0.483 118 N N 3.223 122.065 118.700 0.237 0.000 2.929 118 N HA 0.326 5.062 4.740 -0.007 0.000 0.245 118 N C -1.836 173.707 175.510 0.054 0.000 1.081 118 N CA -0.519 52.642 53.050 0.186 0.000 1.048 118 N CB 1.465 40.186 38.487 0.391 0.000 1.629 118 N HN 0.219 nan 8.380 nan 0.000 0.598 119 I N 3.415 123.947 120.570 -0.063 0.000 2.339 119 I HA 0.423 4.589 4.170 -0.007 0.000 0.290 119 I C -0.808 175.252 176.117 -0.095 0.000 0.994 119 I CA -0.167 61.141 61.300 0.014 0.000 1.191 119 I CB 0.355 38.397 38.000 0.070 0.000 1.343 119 I HN 0.343 nan 8.210 nan 0.000 0.458 120 F N 3.740 123.804 119.950 0.191 0.000 2.425 120 F HA 0.675 5.198 4.527 -0.008 0.000 0.331 120 F C 0.797 176.799 175.800 0.338 0.000 1.085 120 F CA -0.342 57.788 58.000 0.216 0.000 1.028 120 F CB 1.886 40.939 39.000 0.088 0.000 1.177 120 F HN 0.261 nan 8.300 nan 0.000 0.487 121 T N 2.384 117.311 114.554 0.621 0.000 2.906 121 T HA 0.344 4.690 4.350 -0.007 0.000 0.295 121 T C -0.562 174.370 174.700 0.387 0.000 1.061 121 T CA -0.865 61.532 62.100 0.495 0.000 1.000 121 T CB 1.286 70.306 68.868 0.254 0.000 1.103 121 T HN 0.282 nan 8.240 nan 0.000 0.486 122 R N 2.585 123.105 120.500 0.032 0.000 2.446 122 R HA 0.135 4.471 4.340 -0.007 0.000 0.314 122 R C 0.107 176.293 176.300 -0.190 0.000 1.003 122 R CA -0.280 55.580 56.100 -0.400 0.000 1.018 122 R CB -0.336 29.684 30.300 -0.467 0.000 0.945 122 R HN 0.429 nan 8.270 nan 0.000 0.419 123 L N 0.000 121.103 121.223 -0.200 0.000 2.949 123 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 123 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 123 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502