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 2xtj_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQGIR SALNWYQQKP GKAPKLLIYN DATA SEQUENCE GSTLQSGVPS RFSGSGSGTD FTLTISSLQP EDFAVYYcQQ FDGDPTFGQG DATA SEQUENCE TKVEIKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 I N 0.887 121.452 120.570 -0.008 0.000 2.412 2 I HA 0.470 4.641 4.170 0.000 0.000 0.296 2 I C -0.889 175.228 176.117 -0.000 0.000 0.987 2 I CA -0.574 60.720 61.300 -0.009 0.000 1.180 2 I CB 1.633 39.616 38.000 -0.027 0.000 1.340 2 I HN 0.107 nan 8.210 nan 0.000 0.455 3 Q N 4.830 124.637 119.800 0.011 0.000 2.274 3 Q HA 0.636 4.976 4.340 0.000 0.000 0.260 3 Q C -0.993 175.025 176.000 0.030 0.000 0.974 3 Q CA -0.490 55.328 55.803 0.024 0.000 0.876 3 Q CB 2.277 31.034 28.738 0.032 0.000 1.297 3 Q HN 0.417 nan 8.270 nan 0.000 0.446 4 M N 1.044 120.668 119.600 0.041 0.000 2.243 4 M HA 0.464 4.944 4.480 0.000 0.000 0.324 4 M C -1.288 175.058 176.300 0.076 0.000 1.031 4 M CA -0.088 55.240 55.300 0.047 0.000 0.949 4 M CB 2.087 34.699 32.600 0.021 0.000 1.615 4 M HN 0.539 nan 8.290 nan 0.000 0.430 5 T N 3.730 118.336 114.554 0.085 0.000 2.786 5 T HA 0.504 4.854 4.350 0.000 0.000 0.283 5 T C -0.841 173.932 174.700 0.120 0.000 0.992 5 T CA -0.648 61.509 62.100 0.095 0.000 0.954 5 T CB 1.277 70.192 68.868 0.080 0.000 0.934 5 T HN 0.629 nan 8.240 nan 0.000 0.440 6 Q N 1.669 121.549 119.800 0.132 0.000 2.309 6 Q HA 0.680 5.020 4.340 0.000 0.000 0.264 6 Q C -1.135 174.948 176.000 0.138 0.000 1.008 6 Q CA -0.556 55.346 55.803 0.166 0.000 0.853 6 Q CB 1.210 30.062 28.738 0.190 0.000 1.314 6 Q HN 0.641 nan 8.270 nan 0.000 0.448 7 S N 3.673 119.461 115.700 0.146 0.000 2.547 7 S HA 0.594 5.064 4.470 0.000 0.000 0.281 7 S C -2.592 172.066 174.600 0.096 0.000 1.118 7 S CA -0.997 57.267 58.200 0.106 0.000 0.947 7 S CB 1.859 65.112 63.200 0.089 0.000 1.053 7 S HN 0.548 nan 8.310 nan 0.000 0.482 8 P HA 0.455 nan 4.420 nan 0.000 0.317 8 P C 0.281 177.620 177.300 0.066 0.000 1.307 8 P CA -0.575 62.562 63.100 0.062 0.000 0.749 8 P CB 0.395 32.123 31.700 0.047 0.000 1.377 9 S N -2.090 113.644 115.700 0.056 0.000 2.428 9 S HA 0.052 4.522 4.470 0.000 0.000 0.230 9 S C 0.972 175.602 174.600 0.051 0.000 1.014 9 S CA 0.803 59.035 58.200 0.053 0.000 0.957 9 S CB -0.285 62.942 63.200 0.046 0.000 0.784 9 S HN 0.490 nan 8.310 nan 0.000 0.499 10 S N -0.382 115.349 115.700 0.051 0.000 2.556 10 S HA 0.739 5.209 4.470 0.000 0.000 0.271 10 S C -1.751 172.881 174.600 0.053 0.000 1.135 10 S CA -0.714 57.518 58.200 0.053 0.000 0.858 10 S CB 1.199 64.425 63.200 0.043 0.000 1.114 10 S HN 0.262 nan 8.310 nan 0.000 0.468 11 L N 2.233 123.496 121.223 0.065 0.000 2.482 11 L HA 0.564 4.904 4.340 0.000 0.000 0.263 11 L C -0.984 175.934 176.870 0.081 0.000 0.957 11 L CA -0.430 54.448 54.840 0.063 0.000 0.836 11 L CB 2.480 44.575 42.059 0.058 0.000 1.324 11 L HN 0.623 nan 8.230 nan 0.000 0.406 12 S N 2.027 117.766 115.700 0.066 0.000 2.454 12 S HA 0.914 5.384 4.470 0.000 0.000 0.306 12 S C -0.583 174.071 174.600 0.090 0.000 1.100 12 S CA -0.470 57.775 58.200 0.075 0.000 1.087 12 S CB 1.909 65.132 63.200 0.039 0.000 1.019 12 S HN 0.697 nan 8.310 nan 0.000 0.480 13 A N 2.155 125.068 122.820 0.156 0.000 2.610 13 A HA 0.832 5.152 4.320 0.000 0.000 0.291 13 A C -0.775 176.955 177.584 0.242 0.000 1.086 13 A CA -0.721 51.412 52.037 0.160 0.000 0.677 13 A CB 1.335 20.409 19.000 0.124 0.000 1.278 13 A HN 0.592 nan 8.150 nan 0.000 0.414 14 S N -0.211 115.588 115.700 0.166 0.000 2.621 14 S HA 0.611 5.081 4.470 0.000 0.000 0.302 14 S C 0.288 174.992 174.600 0.172 0.000 1.093 14 S CA -0.106 58.202 58.200 0.179 0.000 1.017 14 S CB 1.613 64.862 63.200 0.081 0.000 1.077 14 S HN 1.916 nan 8.310 nan 0.000 0.517 15 V N 1.139 121.173 119.914 0.199 0.000 2.694 15 V HA 0.508 4.628 4.120 0.000 0.000 0.306 15 V C 1.101 177.209 176.094 0.023 0.000 1.054 15 V CA 1.025 63.382 62.300 0.095 0.000 1.161 15 V CB -0.276 31.612 31.823 0.108 0.000 0.916 15 V HN 1.410 nan 8.190 nan 0.000 0.490 16 G N 3.211 111.992 108.800 -0.031 0.000 2.232 16 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 16 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 16 G C -0.095 174.771 174.900 -0.056 0.000 0.996 16 G CA 0.162 45.236 45.100 -0.043 0.000 0.626 16 G HN 0.957 nan 8.290 nan 0.000 0.509 17 D N 0.403 120.773 120.400 -0.051 0.000 2.400 17 D HA 0.414 5.054 4.640 0.000 0.000 0.238 17 D C 0.948 177.186 176.300 -0.103 0.000 1.157 17 D CA 0.020 53.984 54.000 -0.059 0.000 0.889 17 D CB 0.535 41.315 40.800 -0.035 0.000 1.199 17 D HN 0.555 nan 8.370 nan 0.000 0.436 18 R N 1.357 121.801 120.500 -0.094 0.000 2.196 18 R HA 0.387 4.727 4.340 0.000 0.000 0.340 18 R C -0.916 175.313 176.300 -0.120 0.000 1.043 18 R CA -0.663 55.365 56.100 -0.120 0.000 0.883 18 R CB 0.347 30.588 30.300 -0.099 0.000 1.078 18 R HN 0.272 nan 8.270 nan 0.000 0.462 19 V N 1.618 121.434 119.914 -0.163 0.000 2.581 19 V HA 0.697 4.817 4.120 0.000 0.000 0.303 19 V C -0.461 175.521 176.094 -0.185 0.000 1.041 19 V CA -0.430 61.776 62.300 -0.156 0.000 0.907 19 V CB 1.807 33.531 31.823 -0.166 0.000 0.994 19 V HN 0.878 nan 8.190 nan 0.000 0.442 20 T N 3.062 117.528 114.554 -0.146 0.000 2.840 20 T HA 0.741 5.091 4.350 0.000 0.000 0.287 20 T C -0.567 174.057 174.700 -0.127 0.000 0.991 20 T CA -0.392 61.616 62.100 -0.153 0.000 0.964 20 T CB 0.908 69.715 68.868 -0.102 0.000 0.954 20 T HN 0.685 nan 8.240 nan 0.000 0.438 21 I N 2.906 123.367 120.570 -0.183 0.000 2.488 21 I HA 0.604 4.774 4.170 0.000 0.000 0.299 21 I C 0.751 176.873 176.117 0.007 0.000 0.984 21 I CA -0.524 60.724 61.300 -0.085 0.000 1.250 21 I CB 1.973 39.902 38.000 -0.117 0.000 1.389 21 I HN 0.842 nan 8.210 nan 0.000 0.488 22 T N 4.058 118.702 114.554 0.151 0.000 2.893 22 T HA 0.599 4.949 4.350 0.000 0.000 0.293 22 T C -1.271 173.638 174.700 0.348 0.000 1.027 22 T CA -0.567 61.678 62.100 0.242 0.000 0.988 22 T CB 1.481 70.432 68.868 0.138 0.000 1.043 22 T HN 0.800 nan 8.240 nan 0.000 0.461 23 c N 4.892 123.750 118.600 0.430 0.000 2.609 23 c HA 0.847 5.418 4.570 0.000 0.000 0.313 23 c C -0.824 173.445 174.090 0.297 0.000 1.175 23 c CA -0.622 55.909 56.329 0.335 0.000 1.434 23 c CB 0.997 43.659 42.510 0.253 0.000 2.005 23 c HN 1.181 nan 8.230 nan 0.000 0.471 24 R N 3.739 124.360 120.500 0.201 0.000 2.575 24 R HA 0.722 5.062 4.340 0.000 0.000 0.293 24 R C -0.634 175.748 176.300 0.137 0.000 0.983 24 R CA -0.162 56.041 56.100 0.172 0.000 0.887 24 R CB 1.856 32.223 30.300 0.112 0.000 1.184 24 R HN 0.975 nan 8.270 nan 0.000 0.445 25 A N 1.622 124.533 122.820 0.153 0.000 2.303 25 A HA 0.260 4.580 4.320 0.000 0.000 0.317 25 A C 0.936 178.558 177.584 0.064 0.000 1.149 25 A CA -0.339 51.760 52.037 0.102 0.000 0.822 25 A CB 1.203 20.286 19.000 0.137 0.000 1.131 25 A HN 0.906 nan 8.150 nan 0.000 0.493 26 S N 0.575 116.300 115.700 0.041 0.000 2.555 26 S HA 0.032 4.503 4.470 0.000 0.000 0.230 26 S C 0.551 175.164 174.600 0.021 0.000 0.978 26 S CA 0.976 59.194 58.200 0.029 0.000 0.934 26 S CB -0.524 62.690 63.200 0.022 0.000 0.766 26 S HN 0.992 nan 8.310 nan 0.000 0.533 27 Q N -1.252 118.562 119.800 0.024 0.000 2.685 27 Q HA 0.557 4.897 4.340 0.000 0.000 0.301 27 Q C -0.326 175.689 176.000 0.025 0.000 0.924 27 Q CA -0.992 54.820 55.803 0.016 0.000 0.755 27 Q CB 0.479 29.220 28.738 0.005 0.000 1.470 27 Q HN 0.126 nan 8.270 nan 0.000 0.434 28 G N 0.993 109.801 108.800 0.015 0.000 2.353 28 G HA2 0.388 4.348 3.960 0.000 0.000 0.239 28 G HA3 0.388 4.348 3.960 0.000 0.000 0.239 28 G C 0.418 175.329 174.900 0.020 0.000 1.295 28 G CA -0.166 44.947 45.100 0.020 0.000 0.884 28 G HN 0.719 nan 8.290 nan 0.000 0.537 29 I N -0.943 119.659 120.570 0.054 0.000 3.597 29 I HA 0.396 4.566 4.170 0.000 0.000 0.323 29 I C 0.987 177.103 176.117 -0.001 0.000 1.535 29 I CA -0.889 60.407 61.300 -0.007 0.000 1.028 29 I CB 0.113 38.080 38.000 -0.055 0.000 1.354 29 I HN 0.646 nan 8.210 nan 0.000 0.544 30 R N 1.027 121.551 120.500 0.041 0.000 3.830 30 R HA -0.266 4.074 4.340 0.000 0.000 0.431 30 R C 0.684 177.084 176.300 0.167 0.000 0.243 30 R CA 2.215 58.349 56.100 0.056 0.000 1.371 30 R CB -1.636 28.666 30.300 0.002 0.000 0.946 30 R HN 0.497 nan 8.270 nan 0.000 0.585 31 S N -0.195 115.564 115.700 0.099 0.000 2.843 31 S HA 0.400 4.870 4.470 0.000 0.000 0.249 31 S C -0.427 174.112 174.600 -0.102 0.000 1.047 31 S CA 0.143 58.443 58.200 0.167 0.000 1.042 31 S CB 1.742 65.066 63.200 0.207 0.000 0.936 31 S HN 0.615 nan 8.310 nan 0.000 0.531 32 A N 1.784 124.387 122.820 -0.361 0.000 3.048 32 A HA 0.511 4.831 4.320 0.000 0.000 0.264 32 A C -0.199 176.923 177.584 -0.770 0.000 1.796 32 A CA 0.104 51.534 52.037 -1.011 0.000 1.445 32 A CB -0.648 17.480 19.000 -1.452 0.000 1.074 32 A HN 0.427 nan 8.150 nan 0.000 0.621 33 L N 0.982 122.026 121.223 -0.298 0.000 2.386 33 L HA 0.577 4.917 4.340 0.000 0.000 0.271 33 L C -1.144 175.655 176.870 -0.117 0.000 0.993 33 L CA -0.363 54.258 54.840 -0.366 0.000 0.819 33 L CB 1.943 43.395 42.059 -1.012 0.000 1.294 33 L HN 0.387 nan 8.230 nan 0.000 0.414 34 N N 2.962 121.532 118.700 -0.216 0.000 2.319 34 N HA 0.495 5.235 4.740 0.000 0.000 0.305 34 N C -1.817 173.433 175.510 -0.434 0.000 1.103 34 N CA -0.206 52.703 53.050 -0.235 0.000 0.815 34 N CB 1.635 39.995 38.487 -0.211 0.000 1.288 34 N HN 0.483 nan 8.380 nan 0.000 0.493 35 W N 1.060 122.232 121.300 -0.213 0.000 2.632 35 W HA 0.469 5.129 4.660 0.000 0.000 0.328 35 W C -0.690 175.675 176.519 -0.258 0.000 1.044 35 W CA -0.537 56.760 57.345 -0.081 0.000 1.225 35 W CB 0.978 30.442 29.460 0.007 0.000 1.396 35 W HN 0.369 nan 8.180 nan 0.000 0.499 36 Y N 1.133 121.695 120.300 0.436 0.000 2.524 36 Y HA 0.383 4.933 4.550 -0.000 0.000 0.344 36 Y C 0.003 176.036 175.900 0.221 0.000 1.012 36 Y CA -1.320 56.948 58.100 0.280 0.000 1.068 36 Y CB 2.114 40.736 38.460 0.272 0.000 1.249 36 Y HN 0.287 nan 8.280 nan 0.000 0.468 37 Q N 2.470 122.366 119.800 0.159 0.000 2.312 37 Q HA 0.424 4.764 4.340 0.000 0.000 0.263 37 Q C -1.569 174.396 176.000 -0.058 0.000 0.995 37 Q CA -0.866 54.804 55.803 -0.221 0.000 0.853 37 Q CB 2.005 30.540 28.738 -0.338 0.000 1.300 37 Q HN 0.813 nan 8.270 nan 0.000 0.448 38 Q N 3.024 122.758 119.800 -0.109 0.000 2.304 38 Q HA 0.409 4.749 4.340 0.000 0.000 0.270 38 Q C -1.609 174.364 176.000 -0.044 0.000 1.035 38 Q CA -0.561 55.240 55.803 -0.003 0.000 0.781 38 Q CB 1.775 30.593 28.738 0.132 0.000 1.261 38 Q HN 0.510 nan 8.270 nan 0.000 0.444 39 K N 3.283 123.673 120.400 -0.018 0.000 2.166 39 K HA 0.535 4.855 4.320 0.000 0.000 0.245 39 K C -2.534 174.072 176.600 0.012 0.000 0.967 39 K CA -2.119 54.167 56.287 -0.001 0.000 0.863 39 K CB 1.332 33.836 32.500 0.007 0.000 1.107 39 K HN 0.437 nan 8.250 nan 0.000 0.436 40 P HA -0.061 nan 4.420 nan 0.000 0.261 40 P C 0.437 177.742 177.300 0.009 0.000 1.183 40 P CA 0.976 64.085 63.100 0.016 0.000 0.761 40 P CB 0.235 31.946 31.700 0.018 0.000 0.785 41 G N 1.328 110.130 108.800 0.003 0.000 2.168 41 G HA2 -0.222 3.738 3.960 0.000 0.000 0.263 41 G HA3 -0.222 3.738 3.960 0.000 0.000 0.263 41 G C 0.160 175.056 174.900 -0.007 0.000 0.977 41 G CA 0.087 45.185 45.100 -0.003 0.000 0.659 41 G HN 0.498 nan 8.290 nan 0.000 0.533 42 K N -0.029 120.367 120.400 -0.006 0.000 2.295 42 K HA 0.845 5.166 4.320 0.000 0.000 0.239 42 K C 0.546 177.134 176.600 -0.021 0.000 0.991 42 K CA -0.152 56.129 56.287 -0.009 0.000 0.845 42 K CB 1.456 33.955 32.500 -0.001 0.000 1.197 42 K HN 0.649 nan 8.250 nan 0.000 0.441 43 A N 2.113 124.918 122.820 -0.025 0.000 2.425 43 A HA 0.412 4.732 4.320 0.000 0.000 0.242 43 A C -2.064 175.505 177.584 -0.025 0.000 1.077 43 A CA -0.814 51.198 52.037 -0.042 0.000 0.781 43 A CB -0.719 18.259 19.000 -0.037 0.000 1.020 43 A HN 0.365 nan 8.150 nan 0.000 0.494 44 P HA 0.155 nan 4.420 nan 0.000 0.270 44 P C -0.550 176.815 177.300 0.109 0.000 1.227 44 P CA 0.029 63.137 63.100 0.014 0.000 0.788 44 P CB 0.395 32.012 31.700 -0.139 0.000 0.926 45 K N 1.934 122.456 120.400 0.203 0.000 2.471 45 K HA 0.346 4.667 4.320 0.000 0.000 0.252 45 K C -1.186 175.550 176.600 0.226 0.000 0.938 45 K CA -0.960 55.431 56.287 0.173 0.000 0.796 45 K CB 1.008 33.542 32.500 0.056 0.000 1.161 45 K HN 0.254 nan 8.250 nan 0.000 0.425 46 L N 5.821 127.148 121.223 0.174 0.000 2.462 46 L HA 0.123 4.463 4.340 0.000 0.000 0.272 46 L C 0.115 176.928 176.870 -0.094 0.000 1.166 46 L CA 0.607 55.399 54.840 -0.081 0.000 0.880 46 L CB 0.404 42.429 42.059 -0.058 0.000 1.142 46 L HN 0.853 nan 8.230 nan 0.000 0.473 47 L N 5.238 126.370 121.223 -0.151 0.000 2.435 47 L HA 0.354 4.694 4.340 0.000 0.000 0.195 47 L C 0.103 176.914 176.870 -0.099 0.000 1.072 47 L CA 0.101 54.841 54.840 -0.167 0.000 0.833 47 L CB 0.154 42.060 42.059 -0.256 0.000 1.081 47 L HN 0.434 nan 8.230 nan 0.000 0.485 48 I N -0.217 120.331 120.570 -0.037 0.000 2.569 48 I HA 0.253 4.423 4.170 0.000 0.000 0.290 48 I C -1.367 174.770 176.117 0.033 0.000 1.088 48 I CA -0.740 60.556 61.300 -0.006 0.000 1.047 48 I CB 2.175 40.257 38.000 0.136 0.000 1.237 48 I HN 0.013 nan 8.210 nan 0.000 0.421 49 Y N 3.655 123.942 120.300 -0.021 0.000 2.549 49 Y HA 0.523 5.072 4.550 -0.001 0.000 0.339 49 Y C 0.634 176.574 175.900 0.065 0.000 1.053 49 Y CA -1.115 56.955 58.100 -0.050 0.000 1.105 49 Y CB 0.871 39.234 38.460 -0.161 0.000 1.258 49 Y HN 0.604 nan 8.280 nan 0.000 0.478 50 N N 1.171 120.116 118.700 0.407 0.000 2.716 50 N HA -0.243 4.497 4.740 0.000 0.000 0.250 50 N C 1.036 176.656 175.510 0.183 0.000 1.033 50 N CA 1.546 54.813 53.050 0.361 0.000 0.727 50 N CB -1.062 37.662 38.487 0.394 0.000 0.950 50 N HN 1.467 nan 8.380 nan 0.000 0.541 51 G N -1.266 107.623 108.800 0.148 0.000 2.779 51 G HA2 -0.423 3.537 3.960 0.000 0.000 0.230 51 G HA3 -0.423 3.537 3.960 0.000 0.000 0.230 51 G C 0.654 175.687 174.900 0.221 0.000 1.243 51 G CA 1.422 46.641 45.100 0.199 0.000 0.769 51 G HN 1.392 nan 8.290 nan 0.000 0.516 52 S N -1.256 114.510 115.700 0.109 0.000 2.744 52 S HA 0.453 4.923 4.470 0.000 0.000 0.265 52 S C 0.563 175.135 174.600 -0.048 0.000 1.065 52 S CA 1.279 59.513 58.200 0.055 0.000 1.191 52 S CB 0.612 63.851 63.200 0.065 0.000 1.150 52 S HN 1.784 nan 8.310 nan 0.000 0.646 53 T N 2.105 116.556 114.554 -0.172 0.000 2.837 53 T HA 0.643 4.993 4.350 0.000 0.000 0.285 53 T C -0.250 174.168 174.700 -0.470 0.000 0.984 53 T CA -0.714 61.190 62.100 -0.326 0.000 1.049 53 T CB 0.486 69.122 68.868 -0.386 0.000 0.947 53 T HN 0.312 nan 8.240 nan 0.000 0.472 54 L N 3.749 124.803 121.223 -0.281 0.000 2.367 54 L HA 0.322 4.662 4.340 0.000 0.000 0.275 54 L C 0.813 177.577 176.870 -0.178 0.000 1.129 54 L CA -0.665 54.064 54.840 -0.185 0.000 0.839 54 L CB 0.955 42.975 42.059 -0.065 0.000 1.133 54 L HN 0.742 nan 8.230 nan 0.000 0.453 55 Q N 2.595 122.351 119.800 -0.074 0.000 2.432 55 Q HA 0.019 4.359 4.340 0.000 0.000 0.264 55 Q C 0.204 176.244 176.000 0.066 0.000 1.035 55 Q CA 0.232 56.096 55.803 0.102 0.000 0.908 55 Q CB 0.921 29.711 28.738 0.087 0.000 1.280 55 Q HN 0.587 nan 8.270 nan 0.000 0.455 56 S N 2.583 118.343 115.700 0.100 0.000 2.702 56 S HA 0.191 4.661 4.470 0.000 0.000 0.314 56 S C 0.951 175.573 174.600 0.036 0.000 1.244 56 S CA 1.160 59.396 58.200 0.060 0.000 1.058 56 S CB -0.932 62.300 63.200 0.053 0.000 0.783 56 S HN 1.451 nan 8.310 nan 0.000 0.503 57 G N 3.008 111.827 108.800 0.031 0.000 2.180 57 G HA2 -0.232 3.729 3.960 0.000 0.000 0.263 57 G HA3 -0.232 3.729 3.960 0.000 0.000 0.263 57 G C 0.157 175.076 174.900 0.030 0.000 0.989 57 G CA 0.287 45.404 45.100 0.029 0.000 0.692 57 G HN 1.049 nan 8.290 nan 0.000 0.526 58 V N 1.538 121.467 119.914 0.026 0.000 2.546 58 V HA 0.427 4.547 4.120 0.000 0.000 0.284 58 V C -1.193 174.956 176.094 0.092 0.000 1.050 58 V CA -1.408 60.909 62.300 0.029 0.000 0.981 58 V CB 1.389 33.190 31.823 -0.037 0.000 0.990 58 V HN 0.157 nan 8.190 nan 0.000 0.474 59 P HA 0.124 nan 4.420 nan 0.000 0.268 59 P C 0.661 178.070 177.300 0.183 0.000 1.205 59 P CA -0.108 63.094 63.100 0.171 0.000 0.771 59 P CB 0.497 32.318 31.700 0.202 0.000 0.858 60 S N 2.404 118.151 115.700 0.079 0.000 2.547 60 S HA -0.151 4.319 4.470 0.000 0.000 0.235 60 S C 1.553 176.150 174.600 -0.005 0.000 0.980 60 S CA 0.283 58.508 58.200 0.042 0.000 0.941 60 S CB -0.670 62.537 63.200 0.011 0.000 0.763 60 S HN 0.585 nan 8.310 nan 0.000 0.532 61 R N 0.585 121.048 120.500 -0.062 0.000 2.193 61 R HA 0.022 4.362 4.340 0.000 0.000 0.229 61 R C -0.385 175.724 176.300 -0.319 0.000 1.110 61 R CA 0.588 56.554 56.100 -0.223 0.000 0.988 61 R CB -0.469 29.632 30.300 -0.331 0.000 0.871 61 R HN 0.368 nan 8.270 nan 0.000 0.458 62 F N 2.037 121.936 119.950 -0.085 0.000 2.410 62 F HA 0.253 4.780 4.527 -0.000 0.000 0.348 62 F C 0.422 176.153 175.800 -0.114 0.000 1.106 62 F CA -0.032 57.901 58.000 -0.113 0.000 1.163 62 F CB 1.599 40.551 39.000 -0.080 0.000 1.129 62 F HN 0.116 nan 8.300 nan 0.000 0.516 63 S N 1.652 117.369 115.700 0.028 0.000 2.541 63 S HA 0.881 5.351 4.470 0.000 0.000 0.271 63 S C -0.753 173.805 174.600 -0.070 0.000 1.133 63 S CA -0.771 57.417 58.200 -0.019 0.000 0.876 63 S CB 1.655 64.831 63.200 -0.039 0.000 1.105 63 S HN 0.926 nan 8.310 nan 0.000 0.470 64 G N 0.156 108.943 108.800 -0.022 0.000 2.482 64 G HA2 0.723 4.683 3.960 0.000 0.000 0.317 64 G HA3 0.723 4.683 3.960 0.000 0.000 0.317 64 G C -0.951 174.006 174.900 0.095 0.000 1.241 64 G CA -0.625 44.491 45.100 0.027 0.000 0.967 64 G HN 1.246 nan 8.290 nan 0.000 0.482 65 S N -0.384 115.413 115.700 0.161 0.000 2.579 65 S HA 0.912 5.382 4.470 0.000 0.000 0.272 65 S C -0.287 174.461 174.600 0.246 0.000 1.141 65 S CA 0.581 58.871 58.200 0.150 0.000 0.843 65 S CB 1.576 64.814 63.200 0.064 0.000 1.122 65 S HN 2.599 nan 8.310 nan 0.000 0.468 66 G N 0.976 109.870 108.800 0.156 0.000 2.465 66 G HA2 0.399 4.359 3.960 0.000 0.000 0.681 66 G HA3 0.399 4.359 3.960 0.000 0.000 0.681 66 G C -0.819 174.047 174.900 -0.057 0.000 1.340 66 G CA -0.069 45.026 45.100 -0.008 0.000 0.884 66 G HN 1.523 nan 8.290 nan 0.000 0.650 67 S N -0.377 115.073 115.700 -0.415 0.000 2.542 67 S HA 0.820 5.291 4.470 0.000 0.000 0.276 67 S C 1.018 175.419 174.600 -0.332 0.000 1.148 67 S CA 1.386 59.464 58.200 -0.203 0.000 0.886 67 S CB 1.050 64.218 63.200 -0.054 0.000 1.109 67 S HN 2.946 nan 8.310 nan 0.000 0.458 68 G N 3.176 111.896 108.800 -0.133 0.000 5.426 68 G HA2 -0.295 3.665 3.960 0.000 0.000 0.297 68 G HA3 -0.295 3.665 3.960 0.000 0.000 0.297 68 G C 0.888 175.735 174.900 -0.089 0.000 1.422 68 G CA 1.265 46.310 45.100 -0.092 0.000 0.938 68 G HN 1.286 nan 8.290 nan 0.000 0.754 69 T N 0.346 114.745 114.554 -0.259 0.000 3.168 69 T HA 0.260 4.610 4.350 0.000 0.000 0.261 69 T C -0.547 174.042 174.700 -0.185 0.000 0.931 69 T CA 0.815 62.851 62.100 -0.108 0.000 0.949 69 T CB 0.248 69.089 68.868 -0.045 0.000 1.229 69 T HN 0.481 nan 8.240 nan 0.000 0.504 70 D N 1.040 121.211 120.400 -0.381 0.000 2.233 70 D HA 0.493 5.133 4.640 0.000 0.000 0.240 70 D C -1.123 174.887 176.300 -0.483 0.000 1.074 70 D CA -0.083 53.772 54.000 -0.242 0.000 0.838 70 D CB 1.423 42.151 40.800 -0.119 0.000 1.124 70 D HN 0.232 nan 8.370 nan 0.000 0.475 71 F N 0.046 120.075 119.950 0.132 0.000 2.593 71 F HA 0.445 4.971 4.527 -0.001 0.000 0.320 71 F C 0.511 176.482 175.800 0.284 0.000 1.060 71 F CA -0.587 57.544 58.000 0.217 0.000 0.940 71 F CB 2.342 41.502 39.000 0.266 0.000 1.268 71 F HN -0.048 nan 8.300 nan 0.000 0.475 72 T N 2.621 117.452 114.554 0.463 0.000 2.921 72 T HA 0.488 4.838 4.350 0.000 0.000 0.297 72 T C -1.659 173.000 174.700 -0.068 0.000 1.013 72 T CA -0.466 61.748 62.100 0.189 0.000 0.990 72 T CB 1.757 70.662 68.868 0.061 0.000 1.023 72 T HN 0.434 nan 8.240 nan 0.000 0.447 73 L N 3.111 123.996 121.223 -0.564 0.000 2.296 73 L HA 0.716 5.056 4.340 0.000 0.000 0.286 73 L C -0.455 176.131 176.870 -0.473 0.000 1.023 73 L CA 0.235 54.547 54.840 -0.880 0.000 0.812 73 L CB 1.368 42.359 42.059 -1.781 0.000 1.223 73 L HN 0.639 nan 8.230 nan 0.000 0.421 74 T N 6.544 120.905 114.554 -0.322 0.000 2.792 74 T HA 0.573 4.923 4.350 0.000 0.000 0.280 74 T C -0.180 174.358 174.700 -0.272 0.000 0.990 74 T CA -0.131 61.819 62.100 -0.250 0.000 0.960 74 T CB 0.730 69.495 68.868 -0.172 0.000 0.939 74 T HN 0.430 nan 8.240 nan 0.000 0.439 75 I N 2.955 123.322 120.570 -0.340 0.000 2.312 75 I HA 0.210 4.380 4.170 0.000 0.000 0.290 75 I C 1.575 177.481 176.117 -0.352 0.000 1.008 75 I CA -0.505 60.510 61.300 -0.475 0.000 1.226 75 I CB 1.552 39.198 38.000 -0.591 0.000 1.371 75 I HN 0.727 nan 8.210 nan 0.000 0.468 76 S N 2.919 118.424 115.700 -0.325 0.000 2.395 76 S HA -0.034 4.436 4.470 0.000 0.000 0.225 76 S C 0.938 175.423 174.600 -0.192 0.000 1.027 76 S CA 0.353 58.424 58.200 -0.215 0.000 0.965 76 S CB 0.142 63.239 63.200 -0.171 0.000 0.812 76 S HN 0.612 nan 8.310 nan 0.000 0.482 77 S N 0.600 116.163 115.700 -0.228 0.000 2.423 77 S HA 0.451 4.921 4.470 0.000 0.000 0.213 77 S C -0.959 173.512 174.600 -0.216 0.000 1.131 77 S CA -0.781 57.312 58.200 -0.178 0.000 1.155 77 S CB 0.200 63.322 63.200 -0.131 0.000 1.202 77 S HN 0.352 nan 8.310 nan 0.000 0.441 78 L N 4.725 125.811 121.223 -0.229 0.000 2.559 78 L HA 0.321 4.661 4.340 0.000 0.000 0.274 78 L C 0.299 177.033 176.870 -0.227 0.000 1.205 78 L CA 1.120 55.782 54.840 -0.296 0.000 0.907 78 L CB 0.484 42.348 42.059 -0.326 0.000 1.153 78 L HN 0.627 nan 8.230 nan 0.000 0.490 79 Q N 6.158 125.820 119.800 -0.230 0.000 2.193 79 Q HA 0.371 4.711 4.340 0.000 0.000 0.246 79 Q C -1.672 174.285 176.000 -0.071 0.000 0.959 79 Q CA -2.055 53.686 55.803 -0.103 0.000 0.904 79 Q CB 0.307 29.012 28.738 -0.055 0.000 1.238 79 Q HN 0.353 nan 8.270 nan 0.000 0.469 80 P HA -0.187 nan 4.420 nan 0.000 0.216 80 P C 0.811 178.266 177.300 0.259 0.000 1.150 80 P CA 1.428 64.688 63.100 0.266 0.000 0.843 80 P CB 0.302 32.110 31.700 0.181 0.000 0.787 81 E N -0.848 119.428 120.200 0.128 0.000 2.476 81 E HA -0.075 4.276 4.350 0.000 0.000 0.191 81 E C 0.191 176.862 176.600 0.119 0.000 1.064 81 E CA 0.622 57.100 56.400 0.131 0.000 0.866 81 E CB -0.645 29.117 29.700 0.104 0.000 0.952 81 E HN 0.223 nan 8.360 nan 0.000 0.492 82 D N 0.363 120.770 120.400 0.011 0.000 2.339 82 D HA 0.063 4.703 4.640 0.000 0.000 0.217 82 D C -0.436 175.875 176.300 0.019 0.000 1.050 82 D CA 0.056 54.087 54.000 0.052 0.000 0.856 82 D CB -0.232 40.496 40.800 -0.120 0.000 0.922 82 D HN 0.123 nan 8.370 nan 0.000 0.518 83 F N 1.385 121.440 119.950 0.175 0.000 2.466 83 F HA 0.462 4.989 4.527 0.000 0.000 0.363 83 F C 0.897 176.771 175.800 0.122 0.000 1.109 83 F CA -0.338 57.754 58.000 0.153 0.000 1.161 83 F CB 0.422 39.474 39.000 0.087 0.000 1.117 83 F HN -0.166 nan 8.300 nan 0.000 0.539 84 A N 1.770 124.760 122.820 0.284 0.000 2.438 84 A HA 0.728 5.048 4.320 0.000 0.000 0.301 84 A C -1.591 176.000 177.584 0.012 0.000 1.101 84 A CA -0.858 51.216 52.037 0.061 0.000 0.621 84 A CB 0.444 19.367 19.000 -0.129 0.000 1.350 84 A HN 0.211 nan 8.150 nan 0.000 0.496 85 V N 0.425 120.264 119.914 -0.125 0.000 2.567 85 V HA 0.524 4.644 4.120 0.000 0.000 0.289 85 V C -1.056 174.832 176.094 -0.342 0.000 1.049 85 V CA -0.077 62.142 62.300 -0.136 0.000 0.969 85 V CB 0.703 32.439 31.823 -0.145 0.000 0.995 85 V HN 0.645 nan 8.190 nan 0.000 0.471 86 Y N 3.031 123.282 120.300 -0.081 0.000 2.393 86 Y HA 0.670 5.220 4.550 -0.000 0.000 0.341 86 Y C -0.607 175.290 175.900 -0.005 0.000 0.988 86 Y CA -0.748 57.394 58.100 0.070 0.000 1.078 86 Y CB 1.698 40.248 38.460 0.150 0.000 1.203 86 Y HN 0.516 nan 8.280 nan 0.000 0.453 87 Y N 1.452 122.051 120.300 0.498 0.000 2.409 87 Y HA 0.514 5.063 4.550 -0.000 0.000 0.343 87 Y C -0.008 176.150 175.900 0.429 0.000 0.973 87 Y CA -1.476 56.885 58.100 0.435 0.000 1.064 87 Y CB 1.456 40.132 38.460 0.360 0.000 1.207 87 Y HN 0.777 nan 8.280 nan 0.000 0.452 88 c N 1.882 120.629 118.600 0.246 0.000 2.405 88 c HA 0.889 5.459 4.570 0.000 0.000 0.365 88 c C -0.659 173.359 174.090 -0.120 0.000 1.233 88 c CA -0.658 55.426 56.329 -0.408 0.000 2.230 88 c CB 0.194 42.097 42.510 -1.010 0.000 2.443 88 c HN 0.914 nan 8.230 nan 0.000 0.556 89 Q N 1.479 121.121 119.800 -0.263 0.000 2.315 89 Q HA 0.603 4.943 4.340 0.000 0.000 0.273 89 Q C -1.029 174.793 176.000 -0.297 0.000 1.053 89 Q CA -0.415 55.160 55.803 -0.380 0.000 0.817 89 Q CB 1.330 29.545 28.738 -0.873 0.000 1.326 89 Q HN 0.830 nan 8.270 nan 0.000 0.423 90 Q N 1.673 121.303 119.800 -0.284 0.000 2.230 90 Q HA 0.540 4.880 4.340 0.000 0.000 0.248 90 Q C -0.802 175.148 176.000 -0.083 0.000 0.915 90 Q CA -0.621 55.053 55.803 -0.215 0.000 0.900 90 Q CB 0.672 29.271 28.738 -0.232 0.000 1.229 90 Q HN 0.824 nan 8.270 nan 0.000 0.439 91 F N -0.771 119.063 119.950 -0.194 0.000 2.790 91 F HA 0.499 5.027 4.527 0.001 0.000 0.371 91 F C 0.018 175.762 175.800 -0.095 0.000 1.293 91 F CA -1.048 56.868 58.000 -0.141 0.000 1.205 91 F CB 0.136 39.062 39.000 -0.124 0.000 1.047 91 F HN 0.627 nan 8.300 nan 0.000 0.510 92 D N 0.624 120.850 120.400 -0.290 0.000 2.091 92 D HA 0.337 4.977 4.640 0.000 0.000 0.199 92 D C 1.796 178.032 176.300 -0.108 0.000 0.980 92 D CA 2.595 56.443 54.000 -0.253 0.000 0.831 92 D CB 0.211 40.879 40.800 -0.220 0.000 0.987 92 D HN 0.549 nan 8.370 nan 0.000 0.460 93 G N -1.169 107.591 108.800 -0.066 0.000 1.800 93 G HA2 0.041 4.001 3.960 0.000 0.000 0.054 93 G HA3 0.041 4.001 3.960 0.000 0.000 0.054 93 G C -1.313 173.569 174.900 -0.030 0.000 0.844 93 G CA 0.030 45.093 45.100 -0.061 0.000 1.105 93 G HN 0.238 nan 8.290 nan 0.000 0.327 94 D N 1.308 121.701 120.400 -0.012 0.000 4.303 94 D HA -0.023 4.617 4.640 0.000 0.000 0.230 94 D C -2.429 173.857 176.300 -0.023 0.000 1.172 94 D CA 0.846 54.841 54.000 -0.008 0.000 1.001 94 D CB 0.016 40.812 40.800 -0.006 0.000 0.641 94 D HN 0.401 nan 8.370 nan 0.000 0.296 95 P HA 0.299 nan 4.420 nan 0.000 0.271 95 P C -0.398 176.831 177.300 -0.119 0.000 1.218 95 P CA 0.000 63.038 63.100 -0.104 0.000 0.780 95 P CB 1.230 32.857 31.700 -0.121 0.000 0.901 96 T N 1.911 116.317 114.554 -0.247 0.000 3.041 96 T HA 0.559 4.909 4.350 0.000 0.000 0.321 96 T C -1.198 173.360 174.700 -0.237 0.000 1.184 96 T CA -0.207 61.827 62.100 -0.111 0.000 1.050 96 T CB 0.406 69.248 68.868 -0.044 0.000 1.159 96 T HN 0.094 nan 8.240 nan 0.000 0.469 97 F N 0.890 120.824 119.950 -0.027 0.000 2.523 97 F HA 0.691 5.219 4.527 0.001 0.000 0.329 97 F C 1.256 177.085 175.800 0.047 0.000 1.061 97 F CA -0.757 57.237 58.000 -0.009 0.000 0.967 97 F CB 1.373 40.327 39.000 -0.077 0.000 1.218 97 F HN 0.664 nan 8.300 nan 0.000 0.480 98 G N 0.425 109.402 108.800 0.295 0.000 2.634 98 G HA2 0.245 4.205 3.960 0.000 0.000 0.255 98 G HA3 0.245 4.205 3.960 0.000 0.000 0.255 98 G C 0.187 175.302 174.900 0.358 0.000 1.205 98 G CA -0.356 44.899 45.100 0.259 0.000 0.884 98 G HN 0.669 nan 8.290 nan 0.000 0.549 99 Q N -0.290 119.662 119.800 0.254 0.000 2.224 99 Q HA 0.288 4.628 4.340 0.000 0.000 0.203 99 Q C 1.367 177.522 176.000 0.260 0.000 0.970 99 Q CA 1.322 57.266 55.803 0.236 0.000 0.865 99 Q CB -0.187 28.638 28.738 0.144 0.000 0.922 99 Q HN 1.266 nan 8.270 nan 0.000 0.445 100 G N -1.478 107.397 108.800 0.127 0.000 2.539 100 G HA2 0.056 4.016 3.960 0.000 0.000 0.686 100 G HA3 0.056 4.016 3.960 0.000 0.000 0.686 100 G C -0.884 173.974 174.900 -0.071 0.000 1.258 100 G CA -0.629 44.315 45.100 -0.260 0.000 0.846 100 G HN -0.035 nan 8.290 nan 0.000 0.647 101 T N 0.913 115.424 114.554 -0.073 0.000 2.991 101 T HA 0.544 4.894 4.350 0.000 0.000 0.303 101 T C -0.232 174.517 174.700 0.081 0.000 1.015 101 T CA -0.678 61.453 62.100 0.050 0.000 1.007 101 T CB 1.906 70.844 68.868 0.117 0.000 1.034 101 T HN 0.680 nan 8.240 nan 0.000 0.446 102 K N 2.770 123.217 120.400 0.078 0.000 2.234 102 K HA 0.573 4.893 4.320 0.000 0.000 0.277 102 K C -0.825 175.869 176.600 0.157 0.000 1.038 102 K CA -0.549 55.803 56.287 0.108 0.000 0.888 102 K CB 0.728 33.270 32.500 0.070 0.000 1.091 102 K HN 0.339 nan 8.250 nan 0.000 0.467 103 V N 5.038 125.099 119.914 0.244 0.000 2.348 103 V HA 0.211 4.331 4.120 0.000 0.000 0.270 103 V C -0.243 176.083 176.094 0.387 0.000 1.037 103 V CA -0.446 62.021 62.300 0.279 0.000 0.872 103 V CB 0.923 32.913 31.823 0.279 0.000 1.002 103 V HN 0.827 nan 8.190 nan 0.000 0.464 104 E N 3.707 124.078 120.200 0.285 0.000 2.235 104 E HA 0.575 4.925 4.350 0.000 0.000 0.265 104 E C -0.785 175.828 176.600 0.023 0.000 0.940 104 E CA -0.979 55.505 56.400 0.141 0.000 0.819 104 E CB 2.601 32.331 29.700 0.050 0.000 1.206 104 E HN 0.528 nan 8.360 nan 0.000 0.409 105 I N 2.357 122.714 120.570 -0.356 0.000 2.471 105 I HA 0.072 4.242 4.170 0.000 0.000 0.286 105 I C 0.358 176.374 176.117 -0.168 0.000 1.079 105 I CA -0.275 60.716 61.300 -0.515 0.000 1.398 105 I CB 0.316 37.887 38.000 -0.715 0.000 1.403 105 I HN 0.273 nan 8.210 nan 0.000 0.530 106 K N 7.397 127.763 120.400 -0.056 0.000 2.355 106 K HA 0.410 4.730 4.320 0.000 0.000 0.270 106 K C -0.211 176.366 176.600 -0.038 0.000 1.003 106 K CA 0.135 56.412 56.287 -0.017 0.000 0.957 106 K CB 0.704 33.218 32.500 0.024 0.000 0.939 106 K HN 0.676 nan 8.250 nan 0.000 0.482 107 R N 0.000 120.484 120.500 -0.026 0.000 2.786 107 R HA 0.000 4.340 4.340 0.000 0.000 0.208 107 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 107 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 107 R HN 0.000 nan 8.270 nan 0.000 0.535