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 2apb_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScQQTNNHN NMYWYRQDTG HGLRLIHYSY DATA SEQUENCE GAGNTEKGDI PDGXYKASRP SQEQFSLILE SATPSQTSVY FcASGGGGTL DATA SEQUENCE YXXXXXXFGA GTRLSVL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.630 176.600 0.050 0.000 1.382 1 E CA 0.000 56.423 56.400 0.038 0.000 0.976 1 E CB 0.000 29.725 29.700 0.041 0.000 0.812 2 A N 0.854 123.710 122.820 0.060 0.000 2.316 2 A HA 0.723 5.042 4.320 -0.000 0.000 0.284 2 A C 0.969 178.589 177.584 0.059 0.000 1.115 2 A CA 0.486 52.574 52.037 0.085 0.000 0.812 2 A CB 1.030 20.094 19.000 0.106 0.000 1.064 2 A HN 0.301 nan 8.150 nan 0.000 0.489 3 A N 1.515 124.375 122.820 0.067 0.000 2.066 3 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 3 A C 0.637 178.206 177.584 -0.026 0.000 1.157 3 A CA 1.140 53.153 52.037 -0.040 0.000 0.670 3 A CB -0.179 18.702 19.000 -0.198 0.000 0.804 3 A HN 0.813 nan 8.150 nan 0.000 0.453 4 V N 0.774 120.728 119.914 0.067 0.000 2.409 4 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 4 V C -0.559 175.584 176.094 0.082 0.000 1.020 4 V CA -0.414 61.931 62.300 0.074 0.000 0.848 4 V CB 1.576 33.473 31.823 0.124 0.000 0.990 4 V HN 0.201 nan 8.190 nan 0.000 0.430 5 T N 5.319 119.910 114.554 0.062 0.000 2.788 5 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 5 T C -0.438 174.311 174.700 0.082 0.000 1.009 5 T CA -0.231 61.911 62.100 0.069 0.000 0.949 5 T CB 1.042 69.942 68.868 0.052 0.000 0.946 5 T HN 0.695 nan 8.240 nan 0.000 0.453 6 Q N 2.617 122.476 119.800 0.098 0.000 2.293 6 Q HA 0.621 4.961 4.340 -0.000 0.000 0.261 6 Q C -0.785 175.293 176.000 0.129 0.000 0.960 6 Q CA -0.582 55.297 55.803 0.127 0.000 0.882 6 Q CB 0.965 29.779 28.738 0.126 0.000 1.275 6 Q HN 0.799 nan 8.270 nan 0.000 0.445 7 S N 3.268 119.058 115.700 0.149 0.000 2.541 7 S HA 0.706 5.176 4.470 -0.000 0.000 0.271 7 S C -2.880 171.777 174.600 0.094 0.000 1.133 7 S CA -1.305 56.958 58.200 0.104 0.000 0.876 7 S CB 1.955 65.201 63.200 0.075 0.000 1.105 7 S HN 0.465 nan 8.310 nan 0.000 0.470 8 P HA 0.403 nan 4.420 nan 0.000 0.274 8 P C 0.344 177.676 177.300 0.053 0.000 1.256 8 P CA -0.602 62.525 63.100 0.044 0.000 0.795 8 P CB 0.623 32.336 31.700 0.021 0.000 1.038 9 R N 0.033 120.560 120.500 0.045 0.000 2.148 9 R HA 0.127 4.466 4.340 -0.000 0.000 0.223 9 R C 0.430 176.747 176.300 0.028 0.000 1.088 9 R CA 0.973 57.097 56.100 0.040 0.000 0.985 9 R CB -0.491 29.833 30.300 0.040 0.000 0.880 9 R HN 0.580 nan 8.270 nan 0.000 0.451 10 N N 0.429 119.144 118.700 0.025 0.000 2.242 10 N HA 0.226 4.966 4.740 -0.000 0.000 0.292 10 N C -1.331 174.186 175.510 0.013 0.000 1.125 10 N CA -0.624 52.438 53.050 0.020 0.000 0.783 10 N CB 2.758 41.257 38.487 0.019 0.000 1.558 10 N HN -0.241 nan 8.380 nan 0.000 0.472 11 K N 0.967 121.374 120.400 0.011 0.000 2.588 11 K HA 0.376 4.696 4.320 -0.000 0.000 0.250 11 K C -1.916 174.686 176.600 0.003 0.000 0.972 11 K CA -0.423 55.863 56.287 -0.002 0.000 0.821 11 K CB 1.319 33.805 32.500 -0.024 0.000 1.249 11 K HN 0.237 nan 8.250 nan 0.000 0.442 12 V N 3.166 123.080 119.914 -0.001 0.000 2.398 12 V HA 0.901 5.021 4.120 -0.000 0.000 0.286 12 V C -0.331 175.758 176.094 -0.008 0.000 1.026 12 V CA -0.534 61.767 62.300 0.001 0.000 0.868 12 V CB 1.183 33.007 31.823 0.003 0.000 0.982 12 V HN 0.900 nan 8.190 nan 0.000 0.443 13 A N 4.354 127.169 122.820 -0.009 0.000 2.454 13 A HA 0.902 5.222 4.320 -0.000 0.000 0.302 13 A C -0.961 176.614 177.584 -0.014 0.000 1.079 13 A CA -0.602 51.424 52.037 -0.018 0.000 0.731 13 A CB 1.963 20.945 19.000 -0.030 0.000 1.299 13 A HN 0.566 nan 8.150 nan 0.000 0.413 14 V N 1.072 120.975 119.914 -0.018 0.000 2.539 14 V HA 0.358 4.478 4.120 -0.000 0.000 0.292 14 V C 0.706 176.788 176.094 -0.021 0.000 1.045 14 V CA -0.378 61.912 62.300 -0.016 0.000 0.945 14 V CB 1.708 33.522 31.823 -0.015 0.000 0.993 14 V HN 0.995 nan 8.190 nan 0.000 0.464 15 T N 3.826 118.369 114.554 -0.019 0.000 2.867 15 T HA 0.280 4.630 4.350 -0.000 0.000 0.290 15 T C 1.234 175.917 174.700 -0.029 0.000 1.025 15 T CA 1.457 63.542 62.100 -0.024 0.000 1.146 15 T CB 0.039 68.895 68.868 -0.020 0.000 1.024 15 T HN 1.473 nan 8.240 nan 0.000 0.519 16 G N 2.730 111.507 108.800 -0.037 0.000 2.241 16 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 16 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 16 G C 0.020 174.895 174.900 -0.043 0.000 0.998 16 G CA 0.235 45.312 45.100 -0.039 0.000 0.621 16 G HN 0.838 nan 8.290 nan 0.000 0.519 17 E N 1.068 121.243 120.200 -0.043 0.000 2.354 17 E HA 0.436 4.786 4.350 -0.000 0.000 0.269 17 E C 0.414 176.978 176.600 -0.059 0.000 1.036 17 E CA -0.574 55.799 56.400 -0.045 0.000 0.876 17 E CB 0.387 30.064 29.700 -0.039 0.000 1.009 17 E HN 0.291 nan 8.360 nan 0.000 0.416 18 K N 3.340 123.704 120.400 -0.059 0.000 2.339 18 K HA 0.213 4.533 4.320 -0.000 0.000 0.286 18 K C -1.364 175.189 176.600 -0.079 0.000 1.050 18 K CA -0.428 55.815 56.287 -0.072 0.000 0.956 18 K CB 0.791 33.252 32.500 -0.065 0.000 0.990 18 K HN 0.272 nan 8.250 nan 0.000 0.475 19 V N 3.559 123.412 119.914 -0.103 0.000 2.588 19 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 19 V C -0.642 175.361 176.094 -0.152 0.000 1.042 19 V CA -0.776 61.452 62.300 -0.119 0.000 0.877 19 V CB 2.148 33.890 31.823 -0.134 0.000 0.996 19 V HN 0.849 nan 8.190 nan 0.000 0.425 20 T N 6.270 120.739 114.554 -0.142 0.000 2.809 20 T HA 0.651 5.001 4.350 -0.000 0.000 0.284 20 T C -0.521 174.075 174.700 -0.173 0.000 0.992 20 T CA -0.339 61.662 62.100 -0.165 0.000 0.957 20 T CB 0.891 69.694 68.868 -0.110 0.000 0.942 20 T HN 0.367 nan 8.240 nan 0.000 0.439 21 L N 2.376 123.434 121.223 -0.276 0.000 2.317 21 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 21 L C 0.493 177.367 176.870 0.006 0.000 1.024 21 L CA -0.884 53.833 54.840 -0.204 0.000 0.810 21 L CB 1.709 43.481 42.059 -0.478 0.000 1.240 21 L HN 0.548 nan 8.230 nan 0.000 0.427 22 S N 1.785 117.594 115.700 0.181 0.000 2.525 22 S HA 0.505 4.975 4.470 -0.000 0.000 0.290 22 S C -0.850 173.967 174.600 0.362 0.000 1.152 22 S CA -0.487 57.858 58.200 0.241 0.000 1.072 22 S CB 1.377 64.654 63.200 0.127 0.000 1.027 22 S HN 0.738 nan 8.310 nan 0.000 0.500 23 c N 5.528 124.317 118.600 0.314 0.000 2.383 23 c HA 0.609 5.179 4.570 -0.000 0.000 0.330 23 c C -0.692 173.476 174.090 0.129 0.000 1.168 23 c CA -0.375 56.052 56.329 0.163 0.000 1.374 23 c CB 0.303 42.811 42.510 -0.004 0.000 2.014 23 c HN 0.980 nan 8.230 nan 0.000 0.439 24 Q N 4.168 124.020 119.800 0.086 0.000 2.333 24 Q HA 0.690 5.030 4.340 -0.000 0.000 0.267 24 Q C -1.198 174.816 176.000 0.023 0.000 1.012 24 Q CA -0.232 55.606 55.803 0.058 0.000 0.824 24 Q CB 1.692 30.460 28.738 0.049 0.000 1.290 24 Q HN 0.865 nan 8.270 nan 0.000 0.449 25 Q N 0.599 120.394 119.800 -0.008 0.000 2.359 25 Q HA 0.473 4.813 4.340 -0.000 0.000 0.274 25 Q C -0.823 175.108 176.000 -0.116 0.000 1.074 25 Q CA -0.774 54.985 55.803 -0.074 0.000 0.810 25 Q CB 1.808 30.491 28.738 -0.092 0.000 1.342 25 Q HN 0.561 nan 8.270 nan 0.000 0.427 26 T N -2.077 112.386 114.554 -0.153 0.000 3.293 26 T HA 0.318 4.668 4.350 -0.000 0.000 0.276 26 T C -0.121 174.453 174.700 -0.211 0.000 1.003 26 T CA -0.428 61.587 62.100 -0.142 0.000 0.916 26 T CB -0.557 68.261 68.868 -0.083 0.000 1.134 26 T HN 0.710 nan 8.240 nan 0.000 0.530 27 N N 2.062 120.533 118.700 -0.382 0.000 2.322 27 N HA 0.035 4.775 4.740 -0.000 0.000 0.194 27 N C 0.274 175.551 175.510 -0.388 0.000 1.126 27 N CA -0.245 52.507 53.050 -0.496 0.000 0.845 27 N CB -0.003 37.902 38.487 -0.970 0.000 0.976 27 N HN 0.334 nan 8.380 nan 0.000 0.475 28 N N 1.267 119.813 118.700 -0.257 0.000 2.747 28 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 28 N C -1.059 174.433 175.510 -0.031 0.000 1.107 28 N CA 0.638 53.619 53.050 -0.115 0.000 0.707 28 N CB -2.089 36.358 38.487 -0.065 0.000 1.054 28 N HN 0.501 nan 8.380 nan 0.000 0.555 29 H N -0.277 118.756 119.070 -0.061 0.000 2.803 29 H HA 0.123 4.679 4.556 0.001 0.000 0.330 29 H C 1.226 176.527 175.328 -0.045 0.000 1.057 29 H CA -0.635 55.385 56.048 -0.048 0.000 1.458 29 H CB 0.715 30.445 29.762 -0.053 0.000 1.470 29 H HN 0.222 nan 8.280 nan 0.000 0.560 30 N N 2.149 120.908 118.700 0.099 0.000 2.216 30 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 30 N C -0.304 175.187 175.510 -0.032 0.000 1.017 30 N CA 0.825 53.893 53.050 0.031 0.000 0.861 30 N CB 0.037 38.548 38.487 0.040 0.000 0.986 30 N HN 0.618 nan 8.380 nan 0.000 0.428 31 N N 0.106 118.774 118.700 -0.053 0.000 2.456 31 N HA 0.424 5.164 4.740 -0.000 0.000 0.288 31 N C -0.485 174.800 175.510 -0.375 0.000 1.059 31 N CA -0.117 52.782 53.050 -0.251 0.000 0.946 31 N CB 1.669 40.027 38.487 -0.215 0.000 1.150 31 N HN -0.066 nan 8.380 nan 0.000 0.479 32 M N 1.647 120.810 119.600 -0.727 0.000 2.593 32 M HA 0.481 4.961 4.480 -0.000 0.000 0.290 32 M C -1.642 174.124 176.300 -0.891 0.000 1.244 32 M CA -0.725 54.188 55.300 -0.644 0.000 0.857 32 M CB 2.063 34.366 32.600 -0.495 0.000 1.738 32 M HN 0.476 nan 8.290 nan 0.000 0.461 33 Y N -0.914 119.339 120.300 -0.079 0.000 2.534 33 Y HA 0.508 5.058 4.550 0.000 0.000 0.345 33 Y C -1.601 174.379 175.900 0.134 0.000 1.031 33 Y CA -0.799 57.349 58.100 0.080 0.000 1.022 33 Y CB 1.629 40.046 38.460 -0.072 0.000 1.292 33 Y HN 0.654 nan 8.280 nan 0.000 0.459 34 W N 2.307 123.817 121.300 0.350 0.000 2.683 34 W HA 0.645 5.305 4.660 -0.001 0.000 0.329 34 W C -1.495 175.035 176.519 0.019 0.000 1.037 34 W CA -0.615 56.859 57.345 0.215 0.000 1.232 34 W CB 1.387 30.905 29.460 0.097 0.000 1.390 34 W HN 0.406 nan 8.180 nan 0.000 0.465 35 Y N 1.822 122.466 120.300 0.572 0.000 2.524 35 Y HA 0.581 5.130 4.550 -0.001 0.000 0.344 35 Y C 0.110 176.209 175.900 0.331 0.000 1.012 35 Y CA -1.406 56.918 58.100 0.374 0.000 1.068 35 Y CB 2.050 40.719 38.460 0.348 0.000 1.249 35 Y HN 0.204 nan 8.280 nan 0.000 0.468 36 R N 2.052 122.717 120.500 0.275 0.000 2.494 36 R HA 0.293 4.633 4.340 -0.000 0.000 0.305 36 R C -1.121 175.176 176.300 -0.005 0.000 0.959 36 R CA -0.733 55.323 56.100 -0.072 0.000 0.864 36 R CB 1.433 31.615 30.300 -0.197 0.000 1.159 36 R HN 0.806 nan 8.270 nan 0.000 0.446 37 Q N 3.592 123.348 119.800 -0.073 0.000 2.296 37 Q HA 0.100 4.440 4.340 -0.000 0.000 0.257 37 Q C -0.830 175.103 176.000 -0.112 0.000 0.942 37 Q CA -0.649 55.133 55.803 -0.034 0.000 0.939 37 Q CB 1.095 29.863 28.738 0.049 0.000 1.198 37 Q HN 0.659 nan 8.270 nan 0.000 0.429 38 D N 1.774 122.127 120.400 -0.078 0.000 2.433 38 D HA -0.001 4.639 4.640 -0.000 0.000 0.255 38 D C 1.019 177.265 176.300 -0.090 0.000 1.226 38 D CA 0.051 54.012 54.000 -0.066 0.000 1.015 38 D CB 0.547 41.336 40.800 -0.019 0.000 1.091 38 D HN 0.582 nan 8.370 nan 0.000 0.527 39 T N -3.939 110.589 114.554 -0.044 0.000 2.962 39 T HA 0.035 4.385 4.350 -0.000 0.000 0.270 39 T C 1.740 176.473 174.700 0.055 0.000 1.088 39 T CA 0.716 62.806 62.100 -0.018 0.000 1.127 39 T CB -0.840 68.030 68.868 0.003 0.000 0.883 39 T HN 0.552 nan 8.240 nan 0.000 0.493 40 G N -0.436 108.397 108.800 0.055 0.000 3.181 40 G HA2 0.220 4.180 3.960 -0.000 0.000 0.219 40 G HA3 0.220 4.180 3.960 -0.000 0.000 0.219 40 G C 0.195 175.199 174.900 0.172 0.000 1.182 40 G CA -0.136 45.023 45.100 0.099 0.000 0.791 40 G HN 0.670 nan 8.290 nan 0.000 0.537 41 H N -2.014 117.035 119.070 -0.034 0.000 3.047 41 H HA -0.162 4.393 4.556 -0.001 0.000 0.263 41 H C 1.586 176.864 175.328 -0.084 0.000 1.168 41 H CA 0.338 56.353 56.048 -0.055 0.000 1.152 41 H CB -1.525 28.194 29.762 -0.071 0.000 1.278 41 H HN 0.531 nan 8.280 nan 0.000 0.339 42 G N 0.169 108.976 108.800 0.013 0.000 2.491 42 G HA2 0.409 4.369 3.960 -0.000 0.000 0.242 42 G HA3 0.409 4.369 3.960 -0.000 0.000 0.242 42 G C -0.010 174.867 174.900 -0.038 0.000 1.266 42 G CA -0.610 44.474 45.100 -0.025 0.000 0.844 42 G HN 0.238 nan 8.290 nan 0.000 0.571 43 L N 2.126 123.309 121.223 -0.065 0.000 2.265 43 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 43 L C 0.601 177.567 176.870 0.160 0.000 1.033 43 L CA -0.472 54.358 54.840 -0.018 0.000 0.814 43 L CB 1.213 43.087 42.059 -0.309 0.000 1.203 43 L HN 0.428 nan 8.230 nan 0.000 0.423 44 R N 3.015 123.651 120.500 0.227 0.000 2.294 44 R HA 0.414 4.754 4.340 -0.000 0.000 0.319 44 R C -0.769 175.703 176.300 0.288 0.000 0.984 44 R CA -1.041 55.192 56.100 0.221 0.000 0.861 44 R CB 1.904 32.269 30.300 0.108 0.000 1.104 44 R HN 0.329 nan 8.270 nan 0.000 0.451 45 L N 4.648 126.002 121.223 0.217 0.000 2.361 45 L HA 0.161 4.501 4.340 -0.000 0.000 0.278 45 L C 0.473 177.333 176.870 -0.016 0.000 1.113 45 L CA 0.643 55.478 54.840 -0.009 0.000 0.849 45 L CB 0.494 42.526 42.059 -0.045 0.000 1.155 45 L HN 0.704 nan 8.230 nan 0.000 0.452 46 I N 3.718 124.252 120.570 -0.059 0.000 2.522 46 I HA 0.111 4.281 4.170 -0.000 0.000 0.240 46 I C 0.300 176.234 176.117 -0.305 0.000 1.078 46 I CA 0.134 61.317 61.300 -0.195 0.000 1.422 46 I CB -0.062 37.766 38.000 -0.286 0.000 1.188 46 I HN 0.518 nan 8.210 nan 0.000 0.442 47 H N -1.175 117.996 119.070 0.169 0.000 3.016 47 H HA 0.460 5.016 4.556 0.000 0.000 0.362 47 H C -1.563 174.020 175.328 0.425 0.000 1.233 47 H CA -0.625 55.560 56.048 0.228 0.000 1.124 47 H CB 2.192 32.062 29.762 0.179 0.000 1.850 47 H HN 0.036 nan 8.280 nan 0.000 0.549 48 Y N -1.343 119.122 120.300 0.275 0.000 2.715 48 Y HA 0.680 5.231 4.550 0.001 0.000 0.331 48 Y C -0.838 174.802 175.900 -0.432 0.000 1.197 48 Y CA -1.165 56.858 58.100 -0.129 0.000 1.079 48 Y CB 1.495 39.756 38.460 -0.332 0.000 1.298 48 Y HN 0.484 nan 8.280 nan 0.000 0.477 49 S N -0.480 114.765 115.700 -0.759 0.000 2.566 49 S HA 0.412 4.882 4.470 -0.000 0.000 0.273 49 S C -1.505 172.742 174.600 -0.589 0.000 1.157 49 S CA -0.572 57.179 58.200 -0.748 0.000 0.938 49 S CB 0.426 63.045 63.200 -0.969 0.000 1.087 49 S HN 0.637 nan 8.310 nan 0.000 0.474 50 Y N 3.036 123.213 120.300 -0.205 0.000 2.466 50 Y HA 0.494 5.043 4.550 -0.001 0.000 0.272 50 Y C 1.518 177.345 175.900 -0.122 0.000 1.169 50 Y CA 0.563 58.585 58.100 -0.131 0.000 1.285 50 Y CB 0.476 38.902 38.460 -0.057 0.000 1.078 50 Y HN 0.956 nan 8.280 nan 0.000 0.523 51 G N -1.128 107.656 108.800 -0.026 0.000 2.336 51 G HA2 0.404 4.364 3.960 -0.000 0.000 0.300 51 G HA3 0.404 4.364 3.960 -0.000 0.000 0.300 51 G C -1.327 173.553 174.900 -0.033 0.000 1.375 51 G CA -0.753 44.332 45.100 -0.025 0.000 0.885 51 G HN 0.192 nan 8.290 nan 0.000 0.599 52 A N -0.568 122.243 122.820 -0.015 0.000 2.580 52 A HA 0.535 4.855 4.320 -0.000 0.000 0.244 52 A C 1.872 179.459 177.584 0.005 0.000 1.045 52 A CA 2.424 54.461 52.037 -0.000 0.000 0.761 52 A CB -0.508 18.495 19.000 0.005 0.000 0.962 52 A HN 2.923 nan 8.150 nan 0.000 0.512 53 G N 1.640 110.449 108.800 0.015 0.000 2.217 53 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 53 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 53 G C 0.280 175.186 174.900 0.010 0.000 0.990 53 G CA 0.313 45.422 45.100 0.015 0.000 0.627 53 G HN 1.181 nan 8.290 nan 0.000 0.522 54 N N 0.973 119.671 118.700 -0.002 0.000 2.399 54 N HA 0.584 5.324 4.740 -0.000 0.000 0.295 54 N C -0.372 175.106 175.510 -0.052 0.000 1.048 54 N CA 0.721 53.762 53.050 -0.016 0.000 0.886 54 N CB 1.510 40.004 38.487 0.012 0.000 1.185 54 N HN 0.430 nan 8.380 nan 0.000 0.487 55 T N -0.190 114.330 114.554 -0.058 0.000 2.912 55 T HA 0.477 4.827 4.350 -0.000 0.000 0.299 55 T C -1.061 173.528 174.700 -0.185 0.000 1.052 55 T CA -0.909 61.144 62.100 -0.079 0.000 0.996 55 T CB 2.261 71.132 68.868 0.004 0.000 1.070 55 T HN 0.381 nan 8.240 nan 0.000 0.465 56 E N 1.492 121.474 120.200 -0.364 0.000 2.293 56 E HA 0.355 4.705 4.350 -0.000 0.000 0.270 56 E C -0.848 175.560 176.600 -0.320 0.000 0.879 56 E CA -0.921 55.169 56.400 -0.517 0.000 0.756 56 E CB 2.775 31.769 29.700 -1.176 0.000 1.208 56 E HN 0.608 nan 8.360 nan 0.000 0.428 57 K N 0.933 121.304 120.400 -0.048 0.000 2.368 57 K HA 0.334 4.654 4.320 -0.000 0.000 0.282 57 K C 0.659 177.336 176.600 0.128 0.000 1.035 57 K CA -0.098 56.267 56.287 0.132 0.000 0.973 57 K CB 0.943 33.519 32.500 0.127 0.000 0.957 57 K HN 0.590 nan 8.250 nan 0.000 0.474 58 G N 1.300 110.164 108.800 0.106 0.000 2.666 58 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.207 58 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.207 58 G C 0.180 175.131 174.900 0.086 0.000 1.481 58 G CA -0.246 44.959 45.100 0.175 0.000 1.071 58 G HN 0.578 nan 8.290 nan 0.000 0.572 59 D N -0.356 120.085 120.400 0.068 0.000 2.249 59 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 59 D C 1.461 177.788 176.300 0.044 0.000 0.962 59 D CA 0.812 54.849 54.000 0.060 0.000 0.860 59 D CB 0.273 41.113 40.800 0.067 0.000 0.955 59 D HN 0.385 nan 8.370 nan 0.000 0.505 60 I N -2.106 118.478 120.570 0.022 0.000 2.976 60 I HA 0.293 4.463 4.170 -0.000 0.000 0.328 60 I C -2.141 173.999 176.117 0.038 0.000 1.396 60 I CA -1.474 59.854 61.300 0.046 0.000 0.869 60 I CB 1.482 39.525 38.000 0.072 0.000 2.156 60 I HN -0.332 nan 8.210 nan 0.000 0.595 61 P HA -0.011 nan 4.420 nan 0.000 0.225 61 P C -0.110 177.292 177.300 0.170 0.000 1.156 61 P CA 0.658 63.704 63.100 -0.091 0.000 0.787 61 P CB 0.027 31.677 31.700 -0.084 0.000 0.802 62 D N 0.977 121.463 120.400 0.143 0.000 2.450 62 D HA 0.349 4.989 4.640 -0.000 0.000 0.247 62 D C 1.383 177.683 176.300 0.000 0.000 1.162 62 D CA 1.492 55.541 54.000 0.083 0.000 0.879 62 D CB 0.114 40.944 40.800 0.049 0.000 1.163 62 D HN 0.218 nan 8.370 nan 0.000 0.472 66 K N 1.578 122.050 120.400 0.120 0.000 2.328 66 K HA 0.980 5.300 4.320 -0.000 0.000 0.246 66 K C -1.450 174.969 176.600 -0.301 0.000 0.955 66 K CA -0.700 55.512 56.287 -0.125 0.000 0.817 66 K CB 2.034 34.470 32.500 -0.107 0.000 1.208 66 K HN 0.815 nan 8.250 nan 0.000 0.432 67 A N 1.116 123.630 122.820 -0.511 0.000 2.380 67 A HA 0.637 4.957 4.320 -0.000 0.000 0.315 67 A C -1.282 176.168 177.584 -0.225 0.000 1.101 67 A CA -0.656 51.120 52.037 -0.435 0.000 0.771 67 A CB 1.813 20.550 19.000 -0.437 0.000 1.287 67 A HN 0.543 nan 8.150 nan 0.000 0.436 68 S N 0.020 115.617 115.700 -0.171 0.000 2.571 68 S HA 0.614 5.084 4.470 -0.000 0.000 0.284 68 S C -0.846 173.866 174.600 0.185 0.000 1.128 68 S CA -0.582 57.619 58.200 0.001 0.000 0.970 68 S CB 1.172 64.350 63.200 -0.038 0.000 1.039 68 S HN 0.793 nan 8.310 nan 0.000 0.485 69 R N 5.301 125.938 120.500 0.227 0.000 2.664 69 R HA 0.461 4.801 4.340 -0.000 0.000 0.281 69 R C -1.942 174.425 176.300 0.112 0.000 1.383 69 R CA -1.922 54.328 56.100 0.249 0.000 1.563 69 R CB 0.746 31.155 30.300 0.183 0.000 1.131 69 R HN 0.462 nan 8.270 nan 0.000 0.599 70 P HA -0.004 nan 4.420 nan 0.000 0.233 70 P C -0.663 176.661 177.300 0.040 0.000 1.167 70 P CA 0.592 63.722 63.100 0.051 0.000 0.770 70 P CB 0.454 32.180 31.700 0.042 0.000 0.837 71 S N -2.510 113.218 115.700 0.048 0.000 2.643 71 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 71 S C 0.802 175.417 174.600 0.026 0.000 1.166 71 S CA -0.609 57.609 58.200 0.030 0.000 0.815 71 S CB 1.526 64.742 63.200 0.026 0.000 1.139 71 S HN -0.178 nan 8.310 nan 0.000 0.472 72 Q N 1.261 121.067 119.800 0.010 0.000 2.135 72 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 72 Q C 1.718 177.719 176.000 0.001 0.000 0.981 72 Q CA 2.590 58.393 55.803 -0.001 0.000 0.856 72 Q CB -0.311 28.422 28.738 -0.009 0.000 0.902 72 Q HN 0.871 nan 8.270 nan 0.000 0.425 73 E N -1.066 119.138 120.200 0.008 0.000 2.385 73 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 73 E C 0.169 176.795 176.600 0.043 0.000 1.013 73 E CA 0.123 56.526 56.400 0.005 0.000 0.866 73 E CB 0.172 29.867 29.700 -0.007 0.000 0.832 73 E HN 0.123 nan 8.360 nan 0.000 0.500 74 Q N 0.527 120.373 119.800 0.077 0.000 2.340 74 Q HA 0.385 4.725 4.340 -0.000 0.000 0.268 74 Q C -2.105 174.041 176.000 0.243 0.000 1.031 74 Q CA -0.840 55.042 55.803 0.132 0.000 0.804 74 Q CB 1.384 30.182 28.738 0.100 0.000 1.286 74 Q HN 0.173 nan 8.270 nan 0.000 0.448 75 F N 2.673 122.677 119.950 0.092 0.000 2.553 75 F HA 0.609 5.136 4.527 -0.000 0.000 0.335 75 F C -1.212 174.803 175.800 0.358 0.000 1.148 75 F CA -0.538 57.553 58.000 0.153 0.000 0.963 75 F CB 1.512 40.564 39.000 0.087 0.000 1.217 75 F HN 0.515 nan 8.300 nan 0.000 0.441 76 S N 5.792 121.500 115.700 0.014 0.000 2.565 76 S HA 0.705 5.175 4.470 -0.000 0.000 0.290 76 S C -1.239 173.127 174.600 -0.390 0.000 1.150 76 S CA -0.603 57.566 58.200 -0.051 0.000 1.058 76 S CB 1.893 65.063 63.200 -0.051 0.000 1.032 76 S HN 0.616 nan 8.310 nan 0.000 0.510 77 L N 3.215 124.075 121.223 -0.605 0.000 2.313 77 L HA 0.666 5.006 4.340 -0.000 0.000 0.283 77 L C -1.502 175.072 176.870 -0.492 0.000 1.013 77 L CA -0.308 54.036 54.840 -0.827 0.000 0.816 77 L CB 0.768 41.848 42.059 -1.632 0.000 1.236 77 L HN 0.624 nan 8.230 nan 0.000 0.419 78 I N 5.906 126.295 120.570 -0.303 0.000 2.418 78 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 78 I C -1.156 174.883 176.117 -0.130 0.000 1.008 78 I CA -0.532 60.649 61.300 -0.199 0.000 1.104 78 I CB 1.694 39.601 38.000 -0.155 0.000 1.264 78 I HN 0.358 nan 8.210 nan 0.000 0.438 79 L N 6.400 127.534 121.223 -0.148 0.000 2.272 79 L HA 0.329 4.669 4.340 -0.000 0.000 0.284 79 L C 1.179 177.968 176.870 -0.135 0.000 1.045 79 L CA -0.019 54.726 54.840 -0.158 0.000 0.842 79 L CB 0.810 42.761 42.059 -0.181 0.000 1.224 79 L HN 0.483 nan 8.230 nan 0.000 0.430 80 E N 0.887 121.014 120.200 -0.121 0.000 2.110 80 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 80 E C 0.419 176.966 176.600 -0.088 0.000 0.988 80 E CA 0.982 57.325 56.400 -0.094 0.000 0.804 80 E CB 0.277 29.929 29.700 -0.080 0.000 0.745 80 E HN 0.394 nan 8.360 nan 0.000 0.458 81 S N -0.651 114.988 115.700 -0.101 0.000 2.461 81 S HA 0.604 5.074 4.470 -0.000 0.000 0.216 81 S C -0.923 173.618 174.600 -0.098 0.000 1.201 81 S CA -0.231 57.918 58.200 -0.085 0.000 1.171 81 S CB 0.151 63.309 63.200 -0.070 0.000 1.169 81 S HN 0.323 nan 8.310 nan 0.000 0.456 82 A N 3.296 126.061 122.820 -0.092 0.000 2.531 82 A HA 0.521 4.841 4.320 -0.000 0.000 0.236 82 A C 0.787 178.331 177.584 -0.068 0.000 1.062 82 A CA 0.518 52.501 52.037 -0.089 0.000 0.760 82 A CB -0.132 18.828 19.000 -0.066 0.000 0.995 82 A HN 1.000 nan 8.150 nan 0.000 0.501 83 T N 0.059 114.574 114.554 -0.065 0.000 2.908 83 T HA 0.620 4.970 4.350 -0.000 0.000 0.290 83 T C -2.313 172.378 174.700 -0.015 0.000 1.034 83 T CA -1.817 60.258 62.100 -0.041 0.000 1.010 83 T CB 1.777 70.615 68.868 -0.050 0.000 1.068 83 T HN 0.228 nan 8.240 nan 0.000 0.481 84 P HA -0.168 nan 4.420 nan 0.000 0.217 84 P C 1.823 179.135 177.300 0.020 0.000 1.148 84 P CA 1.537 64.642 63.100 0.008 0.000 0.828 84 P CB -0.109 31.594 31.700 0.004 0.000 0.783 85 S N -1.097 114.612 115.700 0.015 0.000 2.469 85 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 85 S C 1.725 176.363 174.600 0.064 0.000 0.998 85 S CA 0.919 59.136 58.200 0.029 0.000 0.957 85 S CB -1.057 62.154 63.200 0.018 0.000 0.764 85 S HN 0.293 nan 8.310 nan 0.000 0.514 86 Q N 0.924 120.769 119.800 0.075 0.000 2.403 86 Q HA 0.139 4.479 4.340 -0.000 0.000 0.203 86 Q C -0.180 175.958 176.000 0.229 0.000 0.932 86 Q CA 0.114 56.027 55.803 0.183 0.000 0.945 86 Q CB -0.003 28.807 28.738 0.120 0.000 1.045 86 Q HN 0.427 nan 8.270 nan 0.000 0.511 87 T N 1.152 115.781 114.554 0.124 0.000 2.822 87 T HA 0.144 4.494 4.350 -0.000 0.000 0.288 87 T C -0.118 174.624 174.700 0.070 0.000 0.991 87 T CA 0.421 62.583 62.100 0.103 0.000 1.176 87 T CB 0.337 69.237 68.868 0.053 0.000 0.951 87 T HN 0.060 nan 8.240 nan 0.000 0.526 88 S N 1.922 117.662 115.700 0.067 0.000 2.688 88 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 88 S C -1.224 173.306 174.600 -0.116 0.000 1.060 88 S CA -0.850 57.283 58.200 -0.111 0.000 0.844 88 S CB 0.724 63.703 63.200 -0.369 0.000 1.095 88 S HN 0.431 nan 8.310 nan 0.000 0.466 89 V N 2.993 122.784 119.914 -0.205 0.000 2.509 89 V HA 0.523 4.643 4.120 -0.000 0.000 0.284 89 V C -1.134 174.766 176.094 -0.324 0.000 1.047 89 V CA -0.143 62.057 62.300 -0.165 0.000 0.952 89 V CB 0.561 32.324 31.823 -0.100 0.000 0.988 89 V HN 0.746 nan 8.190 nan 0.000 0.469 90 Y N 3.560 123.802 120.300 -0.097 0.000 2.429 90 Y HA 0.713 5.263 4.550 0.000 0.000 0.342 90 Y C -0.473 175.382 175.900 -0.075 0.000 1.004 90 Y CA -0.852 57.294 58.100 0.077 0.000 1.075 90 Y CB 1.826 40.371 38.460 0.142 0.000 1.214 90 Y HN 0.485 nan 8.280 nan 0.000 0.455 91 F N 1.935 122.213 119.950 0.548 0.000 2.529 91 F HA 0.558 5.086 4.527 0.001 0.000 0.320 91 F C -0.074 175.921 175.800 0.324 0.000 1.118 91 F CA -1.126 57.118 58.000 0.408 0.000 0.915 91 F CB 1.299 40.474 39.000 0.292 0.000 1.161 91 F HN 0.636 nan 8.300 nan 0.000 0.445 92 c N 1.684 120.295 118.600 0.018 0.000 2.349 92 c HA 1.018 5.588 4.570 -0.000 0.000 0.361 92 c C -0.223 173.882 174.090 0.025 0.000 1.189 92 c CA -0.419 55.664 56.329 -0.410 0.000 2.155 92 c CB 0.722 42.384 42.510 -1.413 0.000 2.336 92 c HN 1.123 nan 8.230 nan 0.000 0.540 93 A N 1.527 124.335 122.820 -0.019 0.000 2.587 93 A HA 0.957 5.277 4.320 -0.000 0.000 0.293 93 A C -0.471 177.180 177.584 0.112 0.000 1.087 93 A CA 0.189 52.153 52.037 -0.123 0.000 0.692 93 A CB 1.359 19.975 19.000 -0.640 0.000 1.291 93 A HN 2.362 nan 8.150 nan 0.000 0.407 94 S N -0.537 115.224 115.700 0.101 0.000 2.579 94 S HA 0.974 5.444 4.470 -0.000 0.000 0.272 94 S C -0.279 174.332 174.600 0.017 0.000 1.141 94 S CA -0.085 58.220 58.200 0.174 0.000 0.843 94 S CB 1.505 64.855 63.200 0.249 0.000 1.122 94 S HN 2.631 nan 8.310 nan 0.000 0.468 95 G N -0.622 108.090 108.800 -0.146 0.000 2.356 95 G HA2 0.595 4.555 3.960 -0.000 0.000 0.294 95 G HA3 0.595 4.555 3.960 -0.000 0.000 0.294 95 G C -0.536 174.240 174.900 -0.207 0.000 1.423 95 G CA -0.222 44.589 45.100 -0.482 0.000 0.806 95 G HN 1.234 nan 8.290 nan 0.000 0.527 96 G N -1.296 107.410 108.800 -0.158 0.000 2.410 96 G HA2 0.780 4.740 3.960 -0.000 0.000 0.330 96 G HA3 0.780 4.740 3.960 -0.000 0.000 0.330 96 G C 0.968 175.874 174.900 0.010 0.000 1.142 96 G CA 0.935 46.029 45.100 -0.010 0.000 0.902 96 G HN 2.208 nan 8.290 nan 0.000 0.491 97 G N 0.708 109.531 108.800 0.038 0.000 2.622 97 G HA2 0.006 3.966 3.960 -0.000 0.000 0.307 97 G HA3 0.006 3.966 3.960 -0.000 0.000 0.307 97 G C 1.317 176.244 174.900 0.045 0.000 1.226 97 G CA 0.725 45.849 45.100 0.039 0.000 0.997 97 G HN 1.839 nan 8.290 nan 0.000 0.551 98 G N -0.187 108.621 108.800 0.014 0.000 3.141 98 G HA2 0.431 4.391 3.960 -0.000 0.000 0.218 98 G HA3 0.431 4.391 3.960 -0.000 0.000 0.218 98 G C 0.659 175.527 174.900 -0.053 0.000 1.170 98 G CA 1.280 46.374 45.100 -0.010 0.000 0.769 98 G HN 0.900 nan 8.290 nan 0.000 0.546 99 T N 1.333 115.857 114.554 -0.049 0.000 2.884 99 T HA 0.434 4.784 4.350 -0.000 0.000 0.298 99 T C -0.192 174.423 174.700 -0.142 0.000 0.998 99 T CA 0.332 62.379 62.100 -0.090 0.000 1.124 99 T CB 1.305 70.145 68.868 -0.046 0.000 0.931 99 T HN -0.034 nan 8.240 nan 0.000 0.531 100 L N 3.912 125.000 121.223 -0.225 0.000 2.342 100 L HA 0.494 4.834 4.340 -0.000 0.000 0.276 100 L C -0.757 175.917 176.870 -0.326 0.000 0.997 100 L CA -0.864 53.761 54.840 -0.360 0.000 0.838 100 L CB 0.859 42.603 42.059 -0.525 0.000 1.224 100 L HN 0.646 nan 8.230 nan 0.000 0.416 109 G N 0.367 109.383 108.800 0.360 0.000 2.651 109 G HA2 0.443 4.403 3.960 -0.000 0.000 0.260 109 G HA3 0.443 4.403 3.960 -0.000 0.000 0.260 109 G C 0.604 175.734 174.900 0.383 0.000 1.216 109 G CA -0.020 45.250 45.100 0.284 0.000 0.913 109 G HN 1.010 nan 8.290 nan 0.000 0.535 110 A N -1.029 121.951 122.820 0.266 0.000 2.218 110 A HA 0.565 4.885 4.320 -0.000 0.000 0.209 110 A C 1.387 179.108 177.584 0.229 0.000 1.168 110 A CA 1.286 53.483 52.037 0.266 0.000 0.804 110 A CB -0.829 18.269 19.000 0.164 0.000 0.834 110 A HN 2.538 nan 8.150 nan 0.000 0.482 111 G N -2.151 106.662 108.800 0.022 0.000 2.663 111 G HA2 0.128 4.088 3.960 -0.000 0.000 0.686 111 G HA3 0.128 4.088 3.960 -0.000 0.000 0.686 111 G C -0.540 174.230 174.900 -0.216 0.000 1.246 111 G CA -0.378 44.375 45.100 -0.579 0.000 0.795 111 G HN 0.642 nan 8.290 nan 0.000 0.627 112 T N 1.724 116.163 114.554 -0.191 0.000 2.840 112 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 112 T C 0.302 175.011 174.700 0.015 0.000 0.991 112 T CA -0.698 61.400 62.100 -0.002 0.000 0.964 112 T CB 1.153 70.085 68.868 0.107 0.000 0.954 112 T HN 0.662 nan 8.240 nan 0.000 0.438 113 R N 2.308 122.818 120.500 0.017 0.000 2.196 113 R HA 0.490 4.830 4.340 -0.000 0.000 0.340 113 R C -0.724 175.621 176.300 0.075 0.000 1.043 113 R CA -0.771 55.353 56.100 0.040 0.000 0.883 113 R CB 0.561 30.873 30.300 0.020 0.000 1.078 113 R HN 0.324 nan 8.270 nan 0.000 0.462 114 L N 2.046 123.353 121.223 0.140 0.000 2.296 114 L HA 0.407 4.747 4.340 -0.000 0.000 0.286 114 L C -0.599 176.332 176.870 0.102 0.000 1.023 114 L CA 0.087 55.003 54.840 0.127 0.000 0.812 114 L CB 1.971 44.141 42.059 0.183 0.000 1.223 114 L HN 0.494 nan 8.230 nan 0.000 0.421 115 S N 4.424 120.159 115.700 0.057 0.000 2.552 115 S HA 0.723 5.193 4.470 -0.000 0.000 0.314 115 S C -1.136 173.482 174.600 0.029 0.000 1.099 115 S CA -0.578 57.647 58.200 0.043 0.000 1.070 115 S CB 1.075 64.292 63.200 0.028 0.000 0.998 115 S HN 0.446 nan 8.310 nan 0.000 0.474 116 V N 7.108 127.040 119.914 0.030 0.000 2.347 116 V HA 0.453 4.573 4.120 -0.000 0.000 0.280 116 V C 0.165 176.264 176.094 0.008 0.000 1.021 116 V CA -0.571 61.737 62.300 0.014 0.000 0.847 116 V CB 0.841 32.671 31.823 0.012 0.000 0.990 116 V HN 0.826 nan 8.190 nan 0.000 0.444 117 L N 0.000 121.224 121.223 0.002 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.841 54.840 0.001 0.000 0.813 117 L CB 0.000 42.059 42.059 0.000 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502