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 1fj0_1_B DATA FIRST_RESID 2 DATA SEQUENCE DAKAGEAVFK QCMTCHRADK NMVGPALAGV VGRKAGTAAG FTYSPLNHNS DATA SEQUENCE GEAGLVWTAD NIVPYLADPN AFLKKFLTEK GKADQAVGVT KMTFKLANEQ DATA SEQUENCE QRKDVVAYLA TLK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.326 176.300 0.043 0.000 2.045 2 D CA 0.000 54.016 54.000 0.026 0.000 0.868 2 D CB 0.000 40.814 40.800 0.023 0.000 0.688 3 A N 3.857 126.705 122.820 0.046 0.000 1.972 3 A HA -0.152 4.168 4.320 0.000 0.000 0.219 3 A C 1.899 179.563 177.584 0.132 0.000 1.169 3 A CA 1.939 54.031 52.037 0.092 0.000 0.635 3 A CB -0.149 18.874 19.000 0.038 0.000 0.810 3 A HN 0.440 nan 8.150 nan 0.000 0.446 4 K N 0.278 120.724 120.400 0.077 0.000 2.057 4 K HA 0.042 4.362 4.320 0.000 0.000 0.206 4 K C 1.950 178.575 176.600 0.041 0.000 1.050 4 K CA 1.612 57.938 56.287 0.065 0.000 0.935 4 K CB -0.548 31.975 32.500 0.038 0.000 0.715 4 K HN 0.297 nan 8.250 nan 0.000 0.439 5 A N 0.102 122.942 122.820 0.033 0.000 1.972 5 A HA -0.000 4.320 4.320 0.000 0.000 0.219 5 A C 2.366 179.958 177.584 0.013 0.000 1.169 5 A CA 1.680 53.729 52.037 0.019 0.000 0.635 5 A CB -1.257 17.754 19.000 0.020 0.000 0.810 5 A HN 0.491 nan 8.150 nan 0.000 0.446 6 G N -0.382 108.438 108.800 0.034 0.000 2.448 6 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 6 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 6 G C 1.319 176.142 174.900 -0.129 0.000 1.127 6 G CA 0.920 46.034 45.100 0.022 0.000 0.766 6 G HN 0.679 nan 8.290 nan 0.000 0.552 7 E N 0.525 120.616 120.200 -0.181 0.000 2.097 7 E HA -0.161 4.189 4.350 0.000 0.000 0.196 7 E C 2.911 179.414 176.600 -0.162 0.000 1.000 7 E CA 0.951 57.148 56.400 -0.338 0.000 0.804 7 E CB -0.193 29.432 29.700 -0.125 0.000 0.740 7 E HN 0.445 nan 8.360 nan 0.000 0.454 8 A N 0.845 123.621 122.820 -0.075 0.000 1.898 8 A HA -0.130 4.190 4.320 0.000 0.000 0.216 8 A C 2.498 180.061 177.584 -0.036 0.000 1.181 8 A CA 1.139 53.150 52.037 -0.042 0.000 0.620 8 A CB -0.545 18.443 19.000 -0.021 0.000 0.819 8 A HN 0.120 nan 8.150 nan 0.000 0.442 9 V N -1.409 118.493 119.914 -0.021 0.000 2.427 9 V HA -0.213 3.907 4.120 0.000 0.000 0.248 9 V C 2.248 178.335 176.094 -0.012 0.000 1.051 9 V CA 1.903 64.207 62.300 0.007 0.000 1.048 9 V CB -0.953 30.894 31.823 0.039 0.000 0.666 9 V HN 0.603 nan 8.190 nan 0.000 0.456 10 F N 1.205 121.021 119.950 -0.224 0.000 2.333 10 F HA -0.126 4.401 4.527 0.000 0.000 0.300 10 F C 2.215 177.891 175.800 -0.206 0.000 1.083 10 F CA 1.355 59.194 58.000 -0.269 0.000 1.395 10 F CB -0.262 38.397 39.000 -0.569 0.000 1.056 10 F HN 0.075 nan 8.300 nan 0.000 0.529 11 K N -0.222 120.080 120.400 -0.162 0.000 2.103 11 K HA -0.242 4.078 4.320 0.000 0.000 0.207 11 K C 2.036 178.476 176.600 -0.266 0.000 1.048 11 K CA 1.840 58.012 56.287 -0.190 0.000 0.930 11 K CB -0.309 32.130 32.500 -0.102 0.000 0.716 11 K HN 0.439 nan 8.250 nan 0.000 0.444 12 Q N 0.090 119.739 119.800 -0.251 0.000 2.079 12 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 12 Q C 2.397 178.086 176.000 -0.518 0.000 0.974 12 Q CA 1.557 57.164 55.803 -0.327 0.000 0.840 12 Q CB -0.218 28.372 28.738 -0.247 0.000 0.898 12 Q HN 0.424 nan 8.270 nan 0.000 0.430 13 C N 0.433 119.395 119.300 -0.562 0.000 2.411 13 C HA -0.110 4.350 4.460 0.000 0.000 0.279 13 C C 2.418 177.086 174.990 -0.535 0.000 1.288 13 C CA 0.521 59.194 59.018 -0.576 0.000 1.764 13 C CB -0.878 26.458 27.740 -0.673 0.000 1.974 13 C HN 0.523 nan 8.230 nan 0.000 0.498 14 M N 0.995 120.223 119.600 -0.621 0.000 2.549 14 M HA -0.109 4.371 4.480 0.000 0.000 0.260 14 M C 1.980 178.123 176.300 -0.262 0.000 1.076 14 M CA 1.120 56.173 55.300 -0.410 0.000 1.090 14 M CB -0.728 31.672 32.600 -0.333 0.000 1.418 14 M HN 0.451 nan 8.290 nan 0.000 0.486 15 T N -0.591 113.794 114.554 -0.281 0.000 2.759 15 T HA -0.147 4.203 4.350 0.000 0.000 0.269 15 T C 1.597 176.172 174.700 -0.209 0.000 1.042 15 T CA 1.214 63.183 62.100 -0.219 0.000 1.140 15 T CB -0.164 68.562 68.868 -0.238 0.000 0.864 15 T HN 0.528 nan 8.240 nan 0.000 0.455 16 C N -0.706 118.435 119.300 -0.265 0.000 3.730 16 C HA 0.327 4.787 4.460 0.000 0.000 0.397 16 C C 0.566 175.324 174.990 -0.386 0.000 1.468 16 C CA -0.696 58.135 59.018 -0.312 0.000 1.931 16 C CB -0.101 27.401 27.740 -0.397 0.000 2.773 16 C HN 0.502 nan 8.230 nan 0.000 0.692 17 H N 0.812 119.755 119.070 -0.211 0.000 2.679 17 H HA 0.597 5.153 4.556 0.000 0.000 0.367 17 H C -0.389 174.872 175.328 -0.111 0.000 1.162 17 H CA -0.159 55.791 56.048 -0.163 0.000 1.181 17 H CB 1.436 31.090 29.762 -0.180 0.000 1.693 17 H HN 0.088 nan 8.280 nan 0.000 0.538 18 R N -0.025 120.549 120.500 0.124 0.000 2.912 18 R HA 0.501 4.841 4.340 0.000 0.000 0.262 18 R C 0.613 177.021 176.300 0.180 0.000 1.057 18 R CA -0.596 55.586 56.100 0.135 0.000 0.981 18 R CB 1.643 31.991 30.300 0.080 0.000 1.201 18 R HN 0.686 nan 8.270 nan 0.000 0.484 19 A N 0.584 123.515 122.820 0.184 0.000 1.872 19 A HA -0.151 4.170 4.320 0.000 0.000 0.214 19 A C 0.819 178.446 177.584 0.071 0.000 1.187 19 A CA 1.956 54.067 52.037 0.123 0.000 0.614 19 A CB -0.271 18.779 19.000 0.083 0.000 0.826 19 A HN 0.736 nan 8.150 nan 0.000 0.442 20 D N -0.792 119.645 120.400 0.062 0.000 2.389 20 D HA 0.115 4.755 4.640 0.000 0.000 0.206 20 D C 0.609 176.938 176.300 0.048 0.000 1.055 20 D CA 0.416 54.444 54.000 0.046 0.000 0.856 20 D CB 0.063 40.886 40.800 0.037 0.000 0.957 20 D HN 0.621 nan 8.370 nan 0.000 0.509 21 K N -0.280 120.152 120.400 0.054 0.000 2.482 21 K HA 0.415 4.735 4.320 0.000 0.000 0.257 21 K C -0.855 175.778 176.600 0.054 0.000 0.969 21 K CA -0.884 55.434 56.287 0.052 0.000 0.842 21 K CB 1.366 33.892 32.500 0.042 0.000 1.359 21 K HN -0.321 nan 8.250 nan 0.000 0.441 22 N N 1.442 120.183 118.700 0.069 0.000 2.525 22 N HA 0.225 4.965 4.740 0.000 0.000 0.271 22 N C -0.026 175.523 175.510 0.065 0.000 1.194 22 N CA 0.034 53.136 53.050 0.087 0.000 0.964 22 N CB 0.619 39.228 38.487 0.203 0.000 1.126 22 N HN 0.547 nan 8.380 nan 0.000 0.452 23 M N 0.101 119.724 119.600 0.039 0.000 2.273 23 M HA 0.194 4.674 4.480 0.000 0.000 0.325 23 M C 1.647 177.969 176.300 0.035 0.000 1.942 23 M CA -0.259 55.047 55.300 0.009 0.000 1.602 23 M CB -0.681 31.892 32.600 -0.046 0.000 2.234 23 M HN 0.063 nan 8.290 nan 0.000 0.882 24 V N 0.764 120.651 119.914 -0.045 0.000 2.358 24 V HA -0.003 4.117 4.120 0.000 0.000 0.246 24 V C 1.276 177.372 176.094 0.003 0.000 1.047 24 V CA 1.832 64.116 62.300 -0.027 0.000 1.035 24 V CB -0.737 31.025 31.823 -0.101 0.000 0.658 24 V HN 0.728 nan 8.190 nan 0.000 0.452 25 G N -0.228 108.388 108.800 -0.306 0.000 2.537 25 G HA2 0.577 4.537 3.960 0.000 0.000 0.323 25 G HA3 0.577 4.537 3.960 0.000 0.000 0.323 25 G C -2.918 171.542 174.900 -0.732 0.000 1.207 25 G CA -1.362 43.344 45.100 -0.657 0.000 0.976 25 G HN 0.132 nan 8.290 nan 0.000 0.487 26 P HA 0.286 nan 4.420 nan 0.000 0.272 26 P C 0.098 177.333 177.300 -0.108 0.000 1.223 26 P CA -0.025 62.613 63.100 -0.770 0.000 0.784 26 P CB 0.903 32.164 31.700 -0.731 0.000 0.923 27 A N 2.962 125.761 122.820 -0.035 0.000 2.540 27 A HA 0.068 4.388 4.320 0.000 0.000 0.239 27 A C 1.230 178.836 177.584 0.035 0.000 1.061 27 A CA 0.155 52.219 52.037 0.045 0.000 0.758 27 A CB -0.749 18.283 19.000 0.052 0.000 0.991 27 A HN 0.624 nan 8.150 nan 0.000 0.502 28 L N 1.669 122.915 121.223 0.038 0.000 2.640 28 L HA 0.185 4.525 4.340 0.000 0.000 0.230 28 L C 1.485 178.345 176.870 -0.017 0.000 1.123 28 L CA 0.185 55.011 54.840 -0.023 0.000 0.900 28 L CB -0.275 41.752 42.059 -0.054 0.000 1.146 28 L HN 0.799 nan 8.230 nan 0.000 0.484 29 A N 0.381 123.202 122.820 0.002 0.000 2.520 29 A HA 0.388 4.708 4.320 0.000 0.000 0.245 29 A C 1.440 179.013 177.584 -0.019 0.000 1.072 29 A CA 0.766 52.787 52.037 -0.026 0.000 0.761 29 A CB -0.249 18.741 19.000 -0.016 0.000 1.004 29 A HN 0.575 nan 8.150 nan 0.000 0.499 30 G N 1.127 109.904 108.800 -0.038 0.000 2.148 30 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 30 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 30 G C 0.947 175.847 174.900 -0.000 0.000 0.981 30 G CA 0.793 45.882 45.100 -0.019 0.000 0.670 30 G HN 1.749 nan 8.290 nan 0.000 0.528 31 V N -0.055 119.849 119.914 -0.016 0.000 2.515 31 V HA 0.049 4.169 4.120 0.000 0.000 0.250 31 V C 1.779 177.899 176.094 0.043 0.000 1.058 31 V CA 1.821 64.122 62.300 0.003 0.000 1.064 31 V CB 0.025 31.788 31.823 -0.100 0.000 0.675 31 V HN 0.449 nan 8.190 nan 0.000 0.461 32 V N 2.188 122.105 119.914 0.004 0.000 2.403 32 V HA 0.539 4.659 4.120 0.000 0.000 0.265 32 V C 1.285 177.399 176.094 0.034 0.000 1.034 32 V CA 0.971 63.287 62.300 0.027 0.000 1.036 32 V CB -0.419 31.397 31.823 -0.012 0.000 1.032 32 V HN 0.731 nan 8.190 nan 0.000 0.478 33 G N 4.456 113.292 108.800 0.060 0.000 2.163 33 G HA2 -0.203 3.758 3.960 0.000 0.000 0.213 33 G HA3 -0.203 3.758 3.960 0.000 0.000 0.213 33 G C 0.202 175.119 174.900 0.029 0.000 0.991 33 G CA 0.001 45.120 45.100 0.031 0.000 0.653 33 G HN 0.660 nan 8.290 nan 0.000 0.518 34 R N 0.853 121.395 120.500 0.070 0.000 2.407 34 R HA 0.538 4.878 4.340 0.000 0.000 0.303 34 R C 0.667 176.967 176.300 0.001 0.000 0.981 34 R CA -0.715 55.420 56.100 0.059 0.000 0.905 34 R CB 0.581 30.947 30.300 0.110 0.000 1.099 34 R HN 0.171 nan 8.270 nan 0.000 0.459 35 K N 3.074 123.437 120.400 -0.062 0.000 2.484 35 K HA 0.035 4.355 4.320 0.000 0.000 0.280 35 K C -0.527 175.955 176.600 -0.198 0.000 1.013 35 K CA 0.073 56.261 56.287 -0.166 0.000 1.029 35 K CB 0.571 32.998 32.500 -0.122 0.000 0.902 35 K HN 0.690 nan 8.250 nan 0.000 0.481 36 A N 3.313 125.876 122.820 -0.428 0.000 2.520 36 A HA 0.336 4.656 4.320 0.000 0.000 0.235 36 A C 1.081 178.463 177.584 -0.336 0.000 1.065 36 A CA 0.563 52.396 52.037 -0.340 0.000 0.764 36 A CB -0.344 18.286 19.000 -0.616 0.000 1.002 36 A HN 1.224 nan 8.150 nan 0.000 0.502 37 G N 0.822 109.290 108.800 -0.554 0.000 2.198 37 G HA2 -0.140 3.820 3.960 0.000 0.000 0.257 37 G HA3 -0.140 3.820 3.960 0.000 0.000 0.257 37 G C 0.503 175.002 174.900 -0.669 0.000 1.042 37 G CA 1.302 45.608 45.100 -1.323 0.000 0.791 37 G HN 2.247 nan 8.290 nan 0.000 0.502 38 T N -3.846 110.576 114.554 -0.220 0.000 3.144 38 T HA 0.673 5.024 4.350 0.000 0.000 0.290 38 T C 1.086 175.927 174.700 0.235 0.000 0.966 38 T CA 1.144 63.289 62.100 0.076 0.000 0.907 38 T CB 0.653 69.533 68.868 0.021 0.000 1.152 38 T HN 1.745 nan 8.240 nan 0.000 0.532 39 A N 1.709 124.761 122.820 0.387 0.000 2.548 39 A HA 0.641 4.961 4.320 0.000 0.000 0.247 39 A C 1.002 178.768 177.584 0.304 0.000 1.067 39 A CA 0.003 52.223 52.037 0.305 0.000 0.757 39 A CB -0.626 18.535 19.000 0.269 0.000 0.996 39 A HN 1.015 nan 8.150 nan 0.000 0.504 40 A N 2.300 125.237 122.820 0.194 0.000 2.511 40 A HA 0.487 4.807 4.320 0.000 0.000 0.242 40 A C 1.727 179.415 177.584 0.172 0.000 1.069 40 A CA 0.773 52.908 52.037 0.164 0.000 0.763 40 A CB -0.581 18.485 19.000 0.109 0.000 1.001 40 A HN 2.767 nan 8.150 nan 0.000 0.498 41 G N 0.765 109.659 108.800 0.156 0.000 2.234 41 G HA2 -0.259 3.702 3.960 0.000 0.000 0.260 41 G HA3 -0.259 3.702 3.960 0.000 0.000 0.260 41 G C 0.099 175.074 174.900 0.125 0.000 0.987 41 G CA 0.546 45.718 45.100 0.120 0.000 0.625 41 G HN 1.281 nan 8.290 nan 0.000 0.532 42 F N 2.567 122.537 119.950 0.033 0.000 2.394 42 F HA 0.637 5.164 4.527 -0.000 0.000 0.340 42 F C 0.526 176.280 175.800 -0.077 0.000 1.105 42 F CA -0.144 57.798 58.000 -0.097 0.000 1.124 42 F CB 1.643 40.481 39.000 -0.271 0.000 1.145 42 F HN -0.050 nan 8.300 nan 0.000 0.505 43 T N 6.348 120.392 114.554 -0.849 0.000 2.738 43 T HA 0.274 4.625 4.350 0.000 0.000 0.298 43 T C -0.714 173.691 174.700 -0.492 0.000 0.962 43 T CA 0.046 61.874 62.100 -0.454 0.000 0.972 43 T CB -0.273 68.371 68.868 -0.373 0.000 0.928 43 T HN 0.360 nan 8.240 nan 0.000 0.474 44 Y N 1.488 121.817 120.300 0.049 0.000 2.392 44 Y HA 0.410 4.960 4.550 0.000 0.000 0.323 44 Y C 1.473 177.458 175.900 0.142 0.000 1.291 44 Y CA -0.926 57.317 58.100 0.239 0.000 1.345 44 Y CB 0.737 39.410 38.460 0.355 0.000 1.320 44 Y HN 0.623 nan 8.280 nan 0.000 0.518 45 S N 0.614 116.538 115.700 0.373 0.000 2.584 45 S HA 0.097 4.567 4.470 0.000 0.000 0.270 45 S C -2.091 172.664 174.600 0.258 0.000 1.346 45 S CA -0.963 57.385 58.200 0.246 0.000 1.018 45 S CB 0.980 64.325 63.200 0.242 0.000 0.899 45 S HN 0.436 nan 8.310 nan 0.000 0.542 46 P HA -0.092 nan 4.420 nan 0.000 0.215 46 P C 1.694 179.122 177.300 0.214 0.000 1.153 46 P CA 0.498 63.709 63.100 0.186 0.000 0.853 46 P CB -0.049 31.724 31.700 0.122 0.000 0.788 47 L N 0.089 121.429 121.223 0.195 0.000 1.989 47 L HA -0.181 4.159 4.340 0.000 0.000 0.211 47 L C 2.079 179.074 176.870 0.209 0.000 1.071 47 L CA 2.014 56.968 54.840 0.191 0.000 0.749 47 L CB -1.450 40.725 42.059 0.193 0.000 0.890 47 L HN -0.048 nan 8.230 nan 0.000 0.431 48 N N -1.142 117.714 118.700 0.260 0.000 2.106 48 N HA -0.290 4.450 4.740 0.000 0.000 0.188 48 N C 2.096 177.668 175.510 0.104 0.000 1.029 48 N CA 1.784 54.975 53.050 0.235 0.000 0.848 48 N CB -0.242 38.478 38.487 0.387 0.000 1.007 48 N HN 0.684 nan 8.380 nan 0.000 0.423 49 H N 0.920 120.035 119.070 0.076 0.000 2.289 49 H HA -0.021 4.535 4.556 0.000 0.000 0.296 49 H C 1.592 176.923 175.328 0.005 0.000 1.091 49 H CA 2.408 58.461 56.048 0.007 0.000 1.274 49 H CB -0.224 29.584 29.762 0.077 0.000 1.364 49 H HN 0.256 nan 8.280 nan 0.000 0.490 50 N N -0.110 118.619 118.700 0.050 0.000 2.223 50 N HA -0.112 4.628 4.740 0.000 0.000 0.185 50 N C 2.043 177.542 175.510 -0.018 0.000 1.016 50 N CA 1.245 54.299 53.050 0.006 0.000 0.863 50 N CB -0.342 38.209 38.487 0.107 0.000 0.983 50 N HN 0.327 nan 8.380 nan 0.000 0.429 51 S N 0.106 115.814 115.700 0.013 0.000 2.356 51 S HA -0.070 4.400 4.470 0.000 0.000 0.223 51 S C 2.065 176.589 174.600 -0.127 0.000 1.032 51 S CA 1.323 59.538 58.200 0.026 0.000 1.005 51 S CB -0.699 62.466 63.200 -0.059 0.000 0.867 51 S HN 0.548 nan 8.310 nan 0.000 0.449 52 G N 1.665 110.311 108.800 -0.255 0.000 2.408 52 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 52 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 52 G C 1.278 176.045 174.900 -0.221 0.000 1.150 52 G CA 0.483 45.399 45.100 -0.308 0.000 0.776 52 G HN 0.366 nan 8.290 nan 0.000 0.542 53 E N 0.905 120.952 120.200 -0.256 0.000 2.204 53 E HA -0.048 4.302 4.350 0.000 0.000 0.195 53 E C 2.660 179.215 176.600 -0.075 0.000 0.990 53 E CA 0.908 57.194 56.400 -0.191 0.000 0.821 53 E CB -0.292 29.263 29.700 -0.243 0.000 0.750 53 E HN 0.406 nan 8.360 nan 0.000 0.477 54 A N -0.186 122.629 122.820 -0.008 0.000 2.238 54 A HA 0.284 4.604 4.320 0.000 0.000 0.208 54 A C 1.636 179.289 177.584 0.115 0.000 1.177 54 A CA 1.119 53.189 52.037 0.056 0.000 0.804 54 A CB -0.004 19.059 19.000 0.104 0.000 0.823 54 A HN 0.292 nan 8.150 nan 0.000 0.482 55 G N -1.816 107.023 108.800 0.065 0.000 2.205 55 G HA2 -0.109 3.851 3.960 0.000 0.000 0.180 55 G HA3 -0.109 3.851 3.960 0.000 0.000 0.180 55 G C 0.030 174.902 174.900 -0.046 0.000 1.004 55 G CA -0.062 45.060 45.100 0.037 0.000 0.670 55 G HN 0.832 nan 8.290 nan 0.000 0.496 56 L N 2.282 123.362 121.223 -0.238 0.000 2.500 56 L HA 0.601 4.941 4.340 0.000 0.000 0.272 56 L C 0.223 176.724 176.870 -0.615 0.000 1.149 56 L CA -0.104 54.311 54.840 -0.709 0.000 0.897 56 L CB 1.047 42.307 42.059 -1.331 0.000 1.178 56 L HN 0.077 nan 8.230 nan 0.000 0.473 57 V N 5.863 125.486 119.914 -0.484 0.000 2.459 57 V HA 0.311 4.431 4.120 0.000 0.000 0.295 57 V C -0.475 175.391 176.094 -0.380 0.000 1.029 57 V CA -0.646 61.432 62.300 -0.370 0.000 0.874 57 V CB 1.354 33.079 31.823 -0.163 0.000 0.985 57 V HN 0.766 nan 8.190 nan 0.000 0.438 58 W N 3.292 124.508 121.300 -0.140 0.000 2.238 58 W HA 0.507 5.167 4.660 0.000 0.000 0.321 58 W C 0.817 177.278 176.519 -0.097 0.000 1.293 58 W CA -0.136 57.119 57.345 -0.150 0.000 1.204 58 W CB 1.125 30.477 29.460 -0.180 0.000 1.167 58 W HN 0.684 nan 8.180 nan 0.000 0.553 59 T N -0.850 113.827 114.554 0.206 0.000 2.907 59 T HA 0.607 4.957 4.350 0.000 0.000 0.290 59 T C 0.793 175.547 174.700 0.089 0.000 1.066 59 T CA -0.363 61.802 62.100 0.107 0.000 1.012 59 T CB 1.574 70.485 68.868 0.072 0.000 1.184 59 T HN 0.454 nan 8.240 nan 0.000 0.522 60 A N 0.398 123.248 122.820 0.050 0.000 2.019 60 A HA -0.037 4.283 4.320 0.000 0.000 0.219 60 A C 1.823 179.433 177.584 0.044 0.000 1.164 60 A CA 1.696 53.752 52.037 0.032 0.000 0.644 60 A CB -0.926 18.084 19.000 0.017 0.000 0.805 60 A HN 0.875 nan 8.150 nan 0.000 0.449 61 D N 0.010 120.447 120.400 0.061 0.000 2.162 61 D HA -0.112 4.528 4.640 0.000 0.000 0.205 61 D C 1.523 177.883 176.300 0.100 0.000 0.964 61 D CA 1.518 55.562 54.000 0.073 0.000 0.847 61 D CB -0.443 40.403 40.800 0.076 0.000 0.988 61 D HN 0.692 nan 8.370 nan 0.000 0.480 62 N N 0.794 119.574 118.700 0.133 0.000 2.422 62 N HA -0.021 4.719 4.740 0.000 0.000 0.181 62 N C 1.674 177.217 175.510 0.055 0.000 1.080 62 N CA 0.235 53.391 53.050 0.176 0.000 0.893 62 N CB -0.630 38.037 38.487 0.300 0.000 0.973 62 N HN 0.194 nan 8.380 nan 0.000 0.456 63 I N 0.028 120.634 120.570 0.059 0.000 2.394 63 I HA -0.156 4.014 4.170 0.000 0.000 0.251 63 I C 1.804 177.898 176.117 -0.038 0.000 1.136 63 I CA 0.384 61.640 61.300 -0.074 0.000 1.425 63 I CB -0.075 37.842 38.000 -0.139 0.000 1.079 63 I HN -0.041 nan 8.210 nan 0.000 0.425 64 V N 2.179 122.093 119.914 0.000 0.000 2.231 64 V HA -0.197 3.924 4.120 0.000 0.000 0.248 64 V C -0.131 175.968 176.094 0.008 0.000 1.054 64 V CA 2.352 64.659 62.300 0.011 0.000 1.015 64 V CB -2.132 29.710 31.823 0.031 0.000 0.638 64 V HN 0.358 nan 8.190 nan 0.000 0.444 65 P HA -0.198 nan 4.420 nan 0.000 0.219 65 P C 1.612 178.927 177.300 0.024 0.000 1.150 65 P CA 1.599 64.752 63.100 0.089 0.000 0.814 65 P CB -0.195 31.651 31.700 0.243 0.000 0.787 66 Y N 1.627 121.687 120.300 -0.400 0.000 2.114 66 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 66 Y C 2.270 178.061 175.900 -0.180 0.000 1.165 66 Y CA 1.609 59.402 58.100 -0.511 0.000 1.148 66 Y CB -1.317 36.667 38.460 -0.794 0.000 0.972 66 Y HN -0.247 nan 8.280 nan 0.000 0.504 67 L N -0.136 120.936 121.223 -0.252 0.000 2.265 67 L HA -0.185 4.155 4.340 0.000 0.000 0.215 67 L C 2.693 179.413 176.870 -0.250 0.000 1.117 67 L CA 0.877 55.546 54.840 -0.285 0.000 0.782 67 L CB -0.860 41.150 42.059 -0.082 0.000 0.914 67 L HN 0.403 nan 8.230 nan 0.000 0.441 68 A N -1.140 121.584 122.820 -0.161 0.000 1.968 68 A HA -0.146 4.175 4.320 0.000 0.000 0.217 68 A C 0.800 178.302 177.584 -0.137 0.000 1.169 68 A CA 1.366 53.330 52.037 -0.123 0.000 0.638 68 A CB 0.007 18.980 19.000 -0.045 0.000 0.812 68 A HN 0.381 nan 8.150 nan 0.000 0.446 69 D N -2.924 117.395 120.400 -0.135 0.000 2.474 69 D HA 0.237 4.877 4.640 0.000 0.000 0.234 69 D C -2.548 173.699 176.300 -0.088 0.000 1.323 69 D CA -1.146 52.794 54.000 -0.099 0.000 0.915 69 D CB 0.919 41.712 40.800 -0.012 0.000 1.487 69 D HN -0.132 nan 8.370 nan 0.000 0.524 70 P HA -0.132 nan 4.420 nan 0.000 0.215 70 P C 1.303 178.715 177.300 0.185 0.000 1.157 70 P CA 1.012 63.954 63.100 -0.263 0.000 0.874 70 P CB 0.398 31.899 31.700 -0.332 0.000 0.790 71 N N -0.781 117.995 118.700 0.128 0.000 2.084 71 N HA -0.132 4.608 4.740 0.000 0.000 0.190 71 N C 1.732 177.349 175.510 0.177 0.000 1.030 71 N CA 1.672 54.822 53.050 0.167 0.000 0.849 71 N CB -0.948 37.602 38.487 0.106 0.000 1.012 71 N HN 0.050 nan 8.380 nan 0.000 0.423 72 A N 0.633 123.542 122.820 0.148 0.000 1.902 72 A HA -0.138 4.182 4.320 0.000 0.000 0.217 72 A C 2.144 179.844 177.584 0.193 0.000 1.181 72 A CA 0.986 53.106 52.037 0.138 0.000 0.623 72 A CB -0.977 18.086 19.000 0.106 0.000 0.818 72 A HN 0.304 nan 8.150 nan 0.000 0.443 73 F N 0.613 120.654 119.950 0.152 0.000 2.069 73 F HA -0.170 4.356 4.527 -0.000 0.000 0.298 73 F C 1.945 177.902 175.800 0.263 0.000 1.113 73 F CA 1.993 60.130 58.000 0.227 0.000 1.214 73 F CB -0.279 38.925 39.000 0.339 0.000 0.978 73 F HN 0.142 nan 8.300 nan 0.000 0.474 74 L N -0.023 121.442 121.223 0.403 0.000 2.093 74 L HA -0.201 4.139 4.340 0.000 0.000 0.208 74 L C 2.412 179.382 176.870 0.167 0.000 1.085 74 L CA 1.476 56.494 54.840 0.296 0.000 0.755 74 L CB -0.674 41.620 42.059 0.393 0.000 0.904 74 L HN 0.089 nan 8.230 nan 0.000 0.435 75 K N 0.201 120.685 120.400 0.140 0.000 2.057 75 K HA -0.212 4.108 4.320 0.000 0.000 0.206 75 K C 2.167 178.784 176.600 0.028 0.000 1.050 75 K CA 1.270 57.608 56.287 0.084 0.000 0.935 75 K CB -0.078 32.469 32.500 0.079 0.000 0.715 75 K HN 0.140 nan 8.250 nan 0.000 0.439 76 K N 0.560 120.959 120.400 -0.001 0.000 2.057 76 K HA -0.170 4.150 4.320 0.000 0.000 0.207 76 K C 2.008 178.548 176.600 -0.101 0.000 1.049 76 K CA 1.198 57.453 56.287 -0.054 0.000 0.931 76 K CB -0.182 32.282 32.500 -0.061 0.000 0.714 76 K HN 0.028 nan 8.250 nan 0.000 0.440 77 F N 1.610 121.386 119.950 -0.291 0.000 2.069 77 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 77 F C 1.693 177.395 175.800 -0.164 0.000 1.113 77 F CA 1.587 59.410 58.000 -0.295 0.000 1.214 77 F CB -0.254 38.500 39.000 -0.410 0.000 0.978 77 F HN -0.024 nan 8.300 nan 0.000 0.474 78 L N -0.644 120.533 121.223 -0.077 0.000 2.141 78 L HA -0.192 4.148 4.340 0.000 0.000 0.209 78 L C 2.325 179.093 176.870 -0.169 0.000 1.094 78 L CA 1.574 56.331 54.840 -0.138 0.000 0.763 78 L CB -0.934 41.142 42.059 0.028 0.000 0.908 78 L HN 0.174 nan 8.230 nan 0.000 0.437 79 T N -0.737 113.745 114.554 -0.120 0.000 2.746 79 T HA -0.194 4.156 4.350 0.000 0.000 0.267 79 T C 1.684 176.297 174.700 -0.147 0.000 1.039 79 T CA 1.291 63.330 62.100 -0.102 0.000 1.142 79 T CB -0.130 68.701 68.868 -0.063 0.000 0.866 79 T HN 0.387 nan 8.240 nan 0.000 0.444 80 E N 0.505 120.580 120.200 -0.207 0.000 2.204 80 E HA -0.079 4.271 4.350 0.000 0.000 0.195 80 E C 1.966 178.415 176.600 -0.251 0.000 0.990 80 E CA 0.622 56.892 56.400 -0.216 0.000 0.821 80 E CB 0.086 29.639 29.700 -0.246 0.000 0.750 80 E HN 0.181 nan 8.360 nan 0.000 0.477 81 K N -0.438 119.759 120.400 -0.338 0.000 2.487 81 K HA 0.033 4.353 4.320 0.000 0.000 0.192 81 K C 1.010 177.503 176.600 -0.178 0.000 1.027 81 K CA 0.722 56.827 56.287 -0.303 0.000 1.054 81 K CB 0.530 32.784 32.500 -0.410 0.000 0.824 81 K HN 0.261 nan 8.250 nan 0.000 0.510 82 G N 1.989 110.705 108.800 -0.141 0.000 2.149 82 G HA2 -0.281 3.679 3.960 0.000 0.000 0.235 82 G HA3 -0.281 3.679 3.960 0.000 0.000 0.235 82 G C 0.116 174.971 174.900 -0.076 0.000 1.018 82 G CA 0.263 45.308 45.100 -0.091 0.000 0.728 82 G HN 0.359 nan 8.290 nan 0.000 0.508 83 K N -0.476 119.873 120.400 -0.085 0.000 2.934 83 K HA 0.581 4.901 4.320 0.000 0.000 0.210 83 K C 1.871 178.450 176.600 -0.034 0.000 1.122 83 K CA 0.213 56.467 56.287 -0.055 0.000 1.033 83 K CB 0.623 33.087 32.500 -0.060 0.000 0.779 83 K HN 0.357 nan 8.250 nan 0.000 0.459 84 A N 1.891 124.690 122.820 -0.034 0.000 1.978 84 A HA -0.222 4.098 4.320 0.000 0.000 0.220 84 A C 1.831 179.417 177.584 0.003 0.000 1.170 84 A CA 2.011 54.038 52.037 -0.016 0.000 0.636 84 A CB -0.266 18.723 19.000 -0.018 0.000 0.810 84 A HN 0.566 nan 8.150 nan 0.000 0.448 85 D N -0.410 119.992 120.400 0.003 0.000 2.264 85 D HA -0.200 4.440 4.640 0.000 0.000 0.208 85 D C 1.454 177.769 176.300 0.025 0.000 0.966 85 D CA 1.184 55.192 54.000 0.013 0.000 0.864 85 D CB -0.547 40.258 40.800 0.009 0.000 0.933 85 D HN 0.646 nan 8.370 nan 0.000 0.499 86 Q N -0.224 119.593 119.800 0.027 0.000 2.444 86 Q HA 0.241 4.581 4.340 0.000 0.000 0.206 86 Q C 1.095 177.133 176.000 0.063 0.000 0.948 86 Q CA 0.500 56.332 55.803 0.047 0.000 0.946 86 Q CB 0.490 29.256 28.738 0.046 0.000 1.027 86 Q HN 0.365 nan 8.270 nan 0.000 0.513 87 A N 0.343 123.196 122.820 0.055 0.000 2.574 87 A HA 0.149 4.469 4.320 0.000 0.000 0.283 87 A C 1.615 179.240 177.584 0.067 0.000 1.270 87 A CA -0.147 51.933 52.037 0.072 0.000 0.945 87 A CB -0.059 18.979 19.000 0.062 0.000 1.127 87 A HN 0.232 nan 8.150 nan 0.000 0.522 88 V N -2.696 117.252 119.914 0.058 0.000 2.809 88 V HA 0.177 4.297 4.120 0.000 0.000 0.256 88 V C 1.287 177.418 176.094 0.060 0.000 1.080 88 V CA 0.955 63.285 62.300 0.051 0.000 1.102 88 V CB -1.330 30.516 31.823 0.040 0.000 0.705 88 V HN 0.356 nan 8.190 nan 0.000 0.475 89 G N 0.256 109.100 108.800 0.074 0.000 2.543 89 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 89 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 89 G C -0.406 174.552 174.900 0.097 0.000 1.310 89 G CA 0.236 45.384 45.100 0.080 0.000 1.025 89 G HN 1.022 nan 8.290 nan 0.000 0.502 90 V N -3.229 116.746 119.914 0.101 0.000 3.019 90 V HA 0.802 4.922 4.120 0.000 0.000 0.317 90 V C 0.399 176.581 176.094 0.146 0.000 1.094 90 V CA -0.599 61.770 62.300 0.116 0.000 1.000 90 V CB 1.328 33.206 31.823 0.092 0.000 1.060 90 V HN 0.833 nan 8.190 nan 0.000 0.443 91 T N 0.492 115.150 114.554 0.174 0.000 2.868 91 T HA 0.287 4.637 4.350 0.000 0.000 0.292 91 T C 0.915 175.722 174.700 0.179 0.000 1.028 91 T CA 0.023 62.253 62.100 0.217 0.000 1.059 91 T CB 0.832 69.865 68.868 0.276 0.000 0.991 91 T HN 0.878 nan 8.240 nan 0.000 0.531 92 K N 2.025 122.547 120.400 0.203 0.000 2.288 92 K HA 0.106 4.426 4.320 0.000 0.000 0.201 92 K C 1.024 177.711 176.600 0.145 0.000 1.048 92 K CA 0.416 56.799 56.287 0.160 0.000 0.956 92 K CB -0.034 32.573 32.500 0.179 0.000 0.746 92 K HN 0.563 nan 8.250 nan 0.000 0.461 93 M N 2.721 122.428 119.600 0.178 0.000 2.341 93 M HA -0.013 4.467 4.480 0.000 0.000 0.336 93 M C -0.292 176.089 176.300 0.134 0.000 1.489 93 M CA 0.434 55.830 55.300 0.159 0.000 1.278 93 M CB 0.366 33.100 32.600 0.224 0.000 1.657 93 M HN -0.058 nan 8.290 nan 0.000 0.455 94 T N 3.180 117.806 114.554 0.119 0.000 3.598 94 T HA 0.435 4.785 4.350 0.000 0.000 0.343 94 T C -0.774 174.038 174.700 0.187 0.000 1.697 94 T CA -0.471 61.695 62.100 0.110 0.000 1.247 94 T CB -0.650 68.265 68.868 0.078 0.000 1.210 94 T HN 0.592 nan 8.240 nan 0.000 0.820 95 F N 0.779 120.712 119.950 -0.029 0.000 2.654 95 F HA 0.569 5.096 4.527 0.000 0.000 0.314 95 F C -1.649 174.105 175.800 -0.077 0.000 1.116 95 F CA -0.936 57.036 58.000 -0.045 0.000 1.017 95 F CB 1.525 40.501 39.000 -0.040 0.000 1.285 95 F HN 0.147 nan 8.300 nan 0.000 0.448 96 K N 4.909 124.792 120.400 -0.862 0.000 2.426 96 K HA 0.690 5.010 4.320 0.000 0.000 0.251 96 K C -2.073 173.943 176.600 -0.973 0.000 0.941 96 K CA -1.197 54.683 56.287 -0.678 0.000 0.808 96 K CB 2.841 35.115 32.500 -0.376 0.000 1.265 96 K HN 0.508 nan 8.250 nan 0.000 0.432 97 L N 2.064 122.966 121.223 -0.536 0.000 2.377 97 L HA 0.400 4.740 4.340 0.000 0.000 0.270 97 L C 0.377 177.134 176.870 -0.189 0.000 0.991 97 L CA 0.143 54.778 54.840 -0.342 0.000 0.851 97 L CB 1.236 43.216 42.059 -0.130 0.000 1.218 97 L HN 0.873 nan 8.230 nan 0.000 0.420 98 A N 3.946 126.670 122.820 -0.160 0.000 1.897 98 A HA -0.060 4.260 4.320 0.000 0.000 0.215 98 A C 1.121 178.670 177.584 -0.058 0.000 1.181 98 A CA 0.697 52.674 52.037 -0.100 0.000 0.620 98 A CB -0.431 18.517 19.000 -0.086 0.000 0.821 98 A HN 0.751 nan 8.150 nan 0.000 0.443 99 N N 0.483 119.156 118.700 -0.046 0.000 2.452 99 N HA -0.040 4.700 4.740 0.000 0.000 0.266 99 N C 0.712 176.214 175.510 -0.012 0.000 1.209 99 N CA 0.278 53.315 53.050 -0.022 0.000 0.929 99 N CB 0.796 39.275 38.487 -0.012 0.000 1.063 99 N HN 0.574 nan 8.380 nan 0.000 0.472 100 E N 2.816 123.013 120.200 -0.005 0.000 2.077 100 E HA -0.275 4.075 4.350 0.000 0.000 0.193 100 E C 1.313 177.918 176.600 0.009 0.000 0.989 100 E CA 1.165 57.567 56.400 0.003 0.000 0.800 100 E CB 0.173 29.878 29.700 0.008 0.000 0.746 100 E HN 0.629 nan 8.360 nan 0.000 0.452 101 Q N 0.725 120.531 119.800 0.009 0.000 2.084 101 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 101 Q C 1.963 177.973 176.000 0.017 0.000 0.978 101 Q CA 1.886 57.697 55.803 0.013 0.000 0.844 101 Q CB -0.034 28.710 28.738 0.011 0.000 0.898 101 Q HN 0.351 nan 8.270 nan 0.000 0.426 102 Q N -0.637 119.172 119.800 0.016 0.000 2.124 102 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 102 Q C 2.181 178.201 176.000 0.032 0.000 0.977 102 Q CA 1.305 57.123 55.803 0.024 0.000 0.850 102 Q CB -0.058 28.694 28.738 0.024 0.000 0.901 102 Q HN 0.329 nan 8.270 nan 0.000 0.429 103 R N 0.690 121.203 120.500 0.023 0.000 2.081 103 R HA -0.098 4.242 4.340 0.000 0.000 0.235 103 R C 2.171 178.488 176.300 0.029 0.000 1.131 103 R CA 1.208 57.322 56.100 0.024 0.000 0.960 103 R CB -0.077 30.226 30.300 0.006 0.000 0.856 103 R HN 0.143 nan 8.270 nan 0.000 0.436 104 K N 0.312 120.727 120.400 0.025 0.000 2.057 104 K HA -0.131 4.189 4.320 0.000 0.000 0.207 104 K C 1.583 178.203 176.600 0.033 0.000 1.049 104 K CA 1.482 57.785 56.287 0.027 0.000 0.931 104 K CB -0.027 32.487 32.500 0.023 0.000 0.714 104 K HN 0.134 nan 8.250 nan 0.000 0.440 105 D N 0.489 120.911 120.400 0.037 0.000 2.117 105 D HA -0.128 4.512 4.640 0.000 0.000 0.198 105 D C 1.887 178.230 176.300 0.072 0.000 0.982 105 D CA 0.736 54.764 54.000 0.047 0.000 0.828 105 D CB -0.368 40.455 40.800 0.038 0.000 0.967 105 D HN -0.078 nan 8.370 nan 0.000 0.464 106 V N 0.515 120.474 119.914 0.076 0.000 2.515 106 V HA -0.165 3.955 4.120 0.000 0.000 0.250 106 V C 2.269 178.435 176.094 0.120 0.000 1.058 106 V CA 1.025 63.395 62.300 0.117 0.000 1.064 106 V CB -0.043 31.854 31.823 0.123 0.000 0.675 106 V HN 0.003 nan 8.190 nan 0.000 0.461 107 V N 0.377 120.330 119.914 0.066 0.000 2.427 107 V HA -0.170 3.950 4.120 0.000 0.000 0.248 107 V C 2.735 178.840 176.094 0.018 0.000 1.051 107 V CA 1.826 64.144 62.300 0.029 0.000 1.048 107 V CB -1.029 30.801 31.823 0.012 0.000 0.666 107 V HN 0.622 nan 8.190 nan 0.000 0.456 108 A N -0.876 121.963 122.820 0.031 0.000 1.933 108 A HA -0.262 4.058 4.320 0.000 0.000 0.218 108 A C 2.146 179.723 177.584 -0.012 0.000 1.175 108 A CA 1.970 54.012 52.037 0.008 0.000 0.628 108 A CB -0.739 18.274 19.000 0.021 0.000 0.814 108 A HN 0.631 nan 8.150 nan 0.000 0.444 109 Y N 0.631 120.878 120.300 -0.088 0.000 2.145 109 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 109 Y C 1.977 177.748 175.900 -0.214 0.000 1.145 109 Y CA 1.901 59.907 58.100 -0.158 0.000 1.148 109 Y CB -0.262 38.090 38.460 -0.182 0.000 0.981 109 Y HN 0.222 nan 8.280 nan 0.000 0.507 110 L N -0.275 120.896 121.223 -0.088 0.000 2.079 110 L HA -0.260 4.080 4.340 0.000 0.000 0.210 110 L C 2.725 179.474 176.870 -0.202 0.000 1.081 110 L CA 1.183 55.924 54.840 -0.164 0.000 0.752 110 L CB -1.031 40.987 42.059 -0.069 0.000 0.896 110 L HN 0.349 nan 8.230 nan 0.000 0.433 111 A N -0.042 122.686 122.820 -0.152 0.000 2.070 111 A HA -0.181 4.139 4.320 0.000 0.000 0.220 111 A C 2.343 179.824 177.584 -0.172 0.000 1.159 111 A CA 1.950 53.912 52.037 -0.125 0.000 0.656 111 A CB -0.767 18.186 19.000 -0.079 0.000 0.800 111 A HN 0.540 nan 8.150 nan 0.000 0.453 112 T N -2.789 111.601 114.554 -0.274 0.000 3.113 112 T HA 0.244 4.594 4.350 0.000 0.000 0.256 112 T C 0.642 175.147 174.700 -0.326 0.000 1.131 112 T CA 0.032 61.955 62.100 -0.295 0.000 1.074 112 T CB -0.357 68.295 68.868 -0.359 0.000 0.944 112 T HN 0.217 nan 8.240 nan 0.000 0.516 113 L N 2.570 123.579 121.223 -0.357 0.000 2.395 113 L HA 0.280 4.620 4.340 0.000 0.000 0.268 113 L C 0.360 177.133 176.870 -0.162 0.000 1.223 113 L CA -0.540 54.127 54.840 -0.287 0.000 1.093 113 L CB 0.106 41.988 42.059 -0.295 0.000 1.349 113 L HN 0.116 nan 8.230 nan 0.000 0.427 114 K N 0.000 120.322 120.400 -0.130 0.000 2.780 114 K HA 0.000 4.320 4.320 0.000 0.000 0.191 114 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 114 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543