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_D 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 54.015 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 3.648 126.494 122.820 0.045 0.000 1.972 3 A HA -0.108 4.212 4.320 0.000 0.000 0.219 3 A C 1.919 179.582 177.584 0.132 0.000 1.169 3 A CA 1.773 53.864 52.037 0.089 0.000 0.635 3 A CB -0.201 18.816 19.000 0.027 0.000 0.810 3 A HN 0.436 nan 8.150 nan 0.000 0.446 4 K N 0.457 120.904 120.400 0.077 0.000 2.026 4 K HA -0.009 4.311 4.320 0.000 0.000 0.208 4 K C 1.959 178.587 176.600 0.047 0.000 1.048 4 K CA 1.781 58.108 56.287 0.067 0.000 0.929 4 K CB -0.618 31.905 32.500 0.038 0.000 0.713 4 K HN 0.295 nan 8.250 nan 0.000 0.439 5 A N 0.089 122.931 122.820 0.036 0.000 1.972 5 A HA -0.006 4.314 4.320 0.000 0.000 0.219 5 A C 2.384 179.979 177.584 0.017 0.000 1.169 5 A CA 1.728 53.778 52.037 0.022 0.000 0.635 5 A CB -1.309 17.704 19.000 0.022 0.000 0.810 5 A HN 0.505 nan 8.150 nan 0.000 0.446 6 G N -0.308 108.516 108.800 0.040 0.000 2.462 6 G HA2 -0.229 3.732 3.960 0.000 0.000 0.220 6 G HA3 -0.229 3.732 3.960 0.000 0.000 0.220 6 G C 1.318 176.151 174.900 -0.111 0.000 1.121 6 G CA 0.977 46.096 45.100 0.032 0.000 0.758 6 G HN 0.691 nan 8.290 nan 0.000 0.559 7 E N 0.488 120.594 120.200 -0.158 0.000 2.097 7 E HA -0.139 4.211 4.350 0.000 0.000 0.196 7 E C 2.906 179.416 176.600 -0.149 0.000 1.000 7 E CA 0.918 57.133 56.400 -0.309 0.000 0.804 7 E CB -0.186 29.447 29.700 -0.111 0.000 0.740 7 E HN 0.455 nan 8.360 nan 0.000 0.454 8 A N 0.835 123.613 122.820 -0.069 0.000 1.898 8 A HA -0.121 4.199 4.320 0.000 0.000 0.216 8 A C 2.500 180.063 177.584 -0.035 0.000 1.181 8 A CA 1.085 53.098 52.037 -0.040 0.000 0.620 8 A CB -0.538 18.451 19.000 -0.019 0.000 0.819 8 A HN 0.117 nan 8.150 nan 0.000 0.442 9 V N -1.351 118.552 119.914 -0.018 0.000 2.407 9 V HA -0.215 3.905 4.120 0.000 0.000 0.248 9 V C 2.254 178.340 176.094 -0.014 0.000 1.055 9 V CA 1.908 64.213 62.300 0.007 0.000 1.049 9 V CB -0.970 30.877 31.823 0.041 0.000 0.662 9 V HN 0.598 nan 8.190 nan 0.000 0.455 10 F N 1.219 121.034 119.950 -0.225 0.000 2.333 10 F HA -0.112 4.415 4.527 0.000 0.000 0.300 10 F C 2.193 177.865 175.800 -0.214 0.000 1.083 10 F CA 1.278 59.114 58.000 -0.273 0.000 1.395 10 F CB -0.285 38.367 39.000 -0.581 0.000 1.056 10 F HN 0.081 nan 8.300 nan 0.000 0.529 11 K N -0.226 120.060 120.400 -0.189 0.000 2.103 11 K HA -0.235 4.085 4.320 0.000 0.000 0.207 11 K C 2.008 178.438 176.600 -0.284 0.000 1.048 11 K CA 1.791 57.951 56.287 -0.211 0.000 0.930 11 K CB -0.299 32.135 32.500 -0.110 0.000 0.716 11 K HN 0.442 nan 8.250 nan 0.000 0.444 12 Q N 0.079 119.718 119.800 -0.269 0.000 2.079 12 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 12 Q C 2.378 178.061 176.000 -0.529 0.000 0.974 12 Q CA 1.485 57.083 55.803 -0.342 0.000 0.840 12 Q CB -0.193 28.385 28.738 -0.266 0.000 0.898 12 Q HN 0.416 nan 8.270 nan 0.000 0.430 13 C N 0.416 119.371 119.300 -0.576 0.000 2.422 13 C HA -0.090 4.371 4.460 0.000 0.000 0.279 13 C C 2.414 177.086 174.990 -0.531 0.000 1.305 13 C CA 0.478 59.152 59.018 -0.573 0.000 1.757 13 C CB -0.838 26.503 27.740 -0.666 0.000 1.962 13 C HN 0.523 nan 8.230 nan 0.000 0.499 14 M N 1.003 120.218 119.600 -0.640 0.000 2.549 14 M HA -0.112 4.368 4.480 0.000 0.000 0.260 14 M C 2.002 178.144 176.300 -0.264 0.000 1.076 14 M CA 1.137 56.184 55.300 -0.421 0.000 1.090 14 M CB -0.727 31.661 32.600 -0.354 0.000 1.418 14 M HN 0.453 nan 8.290 nan 0.000 0.486 15 T N -0.487 113.899 114.554 -0.281 0.000 2.759 15 T HA -0.154 4.196 4.350 0.000 0.000 0.269 15 T C 1.595 176.174 174.700 -0.203 0.000 1.042 15 T CA 1.279 63.249 62.100 -0.217 0.000 1.140 15 T CB -0.176 68.550 68.868 -0.236 0.000 0.864 15 T HN 0.531 nan 8.240 nan 0.000 0.455 16 C N -0.609 118.535 119.300 -0.259 0.000 3.580 16 C HA 0.320 4.780 4.460 0.000 0.000 0.337 16 C C 0.552 175.323 174.990 -0.365 0.000 1.412 16 C CA -0.732 58.104 59.018 -0.304 0.000 1.797 16 C CB -0.165 27.339 27.740 -0.394 0.000 2.470 16 C HN 0.505 nan 8.230 nan 0.000 0.691 17 H N 0.964 119.915 119.070 -0.199 0.000 2.622 17 H HA 0.584 5.140 4.556 0.000 0.000 0.363 17 H C -0.475 174.792 175.328 -0.102 0.000 1.151 17 H CA -0.075 55.882 56.048 -0.151 0.000 1.184 17 H CB 1.416 31.082 29.762 -0.160 0.000 1.643 17 H HN 0.286 nan 8.280 nan 0.000 0.531 18 R N 0.055 120.627 120.500 0.120 0.000 2.919 18 R HA 0.560 4.900 4.340 0.000 0.000 0.260 18 R C 0.665 177.063 176.300 0.163 0.000 1.067 18 R CA -0.582 55.592 56.100 0.123 0.000 1.003 18 R CB 1.488 31.831 30.300 0.072 0.000 1.192 18 R HN 0.622 nan 8.270 nan 0.000 0.488 19 A N 0.300 123.218 122.820 0.163 0.000 1.874 19 A HA -0.079 4.242 4.320 0.000 0.000 0.214 19 A C 0.872 178.498 177.584 0.070 0.000 1.189 19 A CA 1.357 53.466 52.037 0.119 0.000 0.615 19 A CB -0.075 18.977 19.000 0.087 0.000 0.830 19 A HN 0.671 nan 8.150 nan 0.000 0.443 20 D N -1.166 119.271 120.400 0.062 0.000 2.407 20 D HA 0.157 4.797 4.640 0.000 0.000 0.208 20 D C 0.244 176.574 176.300 0.050 0.000 1.083 20 D CA 0.414 54.443 54.000 0.047 0.000 0.844 20 D CB 0.515 41.337 40.800 0.036 0.000 0.967 20 D HN 0.157 nan 8.370 nan 0.000 0.506 21 K N 1.044 121.477 120.400 0.054 0.000 2.395 21 K HA 0.330 4.650 4.320 0.000 0.000 0.247 21 K C -0.338 176.297 176.600 0.059 0.000 0.973 21 K CA -0.697 55.622 56.287 0.054 0.000 0.828 21 K CB 2.058 34.584 32.500 0.044 0.000 1.272 21 K HN -0.162 nan 8.250 nan 0.000 0.439 22 N N 1.604 120.350 118.700 0.075 0.000 2.503 22 N HA 0.208 4.948 4.740 0.000 0.000 0.267 22 N C 0.361 175.917 175.510 0.076 0.000 1.214 22 N CA 0.165 53.275 53.050 0.099 0.000 0.959 22 N CB 1.061 39.674 38.487 0.210 0.000 1.142 22 N HN 0.515 nan 8.380 nan 0.000 0.455 23 M N 0.329 119.966 119.600 0.060 0.000 2.171 23 M HA 0.160 4.640 4.480 0.000 0.000 0.428 23 M C 0.697 177.024 176.300 0.045 0.000 2.095 23 M CA -0.161 55.153 55.300 0.023 0.000 1.282 23 M CB -0.101 32.482 32.600 -0.029 0.000 3.146 23 M HN 0.135 nan 8.290 nan 0.000 0.859 24 V N 1.023 120.914 119.914 -0.038 0.000 2.358 24 V HA 0.016 4.137 4.120 0.000 0.000 0.246 24 V C 1.302 177.409 176.094 0.022 0.000 1.047 24 V CA 1.767 64.055 62.300 -0.021 0.000 1.035 24 V CB -0.787 30.980 31.823 -0.094 0.000 0.658 24 V HN 0.746 nan 8.190 nan 0.000 0.452 25 G N -0.242 108.388 108.800 -0.282 0.000 2.552 25 G HA2 0.573 4.533 3.960 0.000 0.000 0.324 25 G HA3 0.573 4.533 3.960 0.000 0.000 0.324 25 G C -2.901 171.589 174.900 -0.683 0.000 1.217 25 G CA -1.322 43.414 45.100 -0.606 0.000 0.989 25 G HN 0.145 nan 8.290 nan 0.000 0.490 26 P HA 0.303 nan 4.420 nan 0.000 0.274 26 P C 0.043 177.286 177.300 -0.096 0.000 1.231 26 P CA -0.038 62.615 63.100 -0.745 0.000 0.790 26 P CB 0.974 32.218 31.700 -0.760 0.000 0.951 27 A N 2.902 125.707 122.820 -0.025 0.000 2.540 27 A HA 0.054 4.374 4.320 0.000 0.000 0.239 27 A C 1.267 178.871 177.584 0.033 0.000 1.061 27 A CA 0.178 52.243 52.037 0.047 0.000 0.758 27 A CB -0.770 18.263 19.000 0.055 0.000 0.991 27 A HN 0.620 nan 8.150 nan 0.000 0.502 28 L N 1.718 122.961 121.223 0.034 0.000 2.616 28 L HA 0.169 4.509 4.340 0.000 0.000 0.229 28 L C 1.527 178.387 176.870 -0.018 0.000 1.110 28 L CA 0.226 55.049 54.840 -0.027 0.000 0.884 28 L CB -0.290 41.730 42.059 -0.065 0.000 1.115 28 L HN 0.802 nan 8.230 nan 0.000 0.481 29 A N 0.419 123.241 122.820 0.004 0.000 2.520 29 A HA 0.388 4.708 4.320 0.000 0.000 0.245 29 A C 1.427 179.001 177.584 -0.016 0.000 1.072 29 A CA 0.736 52.761 52.037 -0.021 0.000 0.761 29 A CB -0.281 18.713 19.000 -0.010 0.000 1.004 29 A HN 0.568 nan 8.150 nan 0.000 0.499 30 G N 1.247 110.026 108.800 -0.034 0.000 2.153 30 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 30 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 30 G C 0.926 175.827 174.900 0.001 0.000 0.994 30 G CA 0.749 45.839 45.100 -0.017 0.000 0.698 30 G HN 1.725 nan 8.290 nan 0.000 0.521 31 V N -0.190 119.715 119.914 -0.016 0.000 2.515 31 V HA 0.037 4.158 4.120 0.000 0.000 0.250 31 V C 1.790 177.909 176.094 0.041 0.000 1.058 31 V CA 1.840 64.142 62.300 0.002 0.000 1.064 31 V CB 0.034 31.797 31.823 -0.101 0.000 0.675 31 V HN 0.442 nan 8.190 nan 0.000 0.461 32 V N 2.138 122.054 119.914 0.004 0.000 2.403 32 V HA 0.538 4.658 4.120 0.000 0.000 0.265 32 V C 1.286 177.400 176.094 0.033 0.000 1.034 32 V CA 0.976 63.291 62.300 0.026 0.000 1.036 32 V CB -0.393 31.422 31.823 -0.013 0.000 1.032 32 V HN 0.732 nan 8.190 nan 0.000 0.478 33 G N 4.477 113.314 108.800 0.061 0.000 2.163 33 G HA2 -0.208 3.752 3.960 0.000 0.000 0.213 33 G HA3 -0.208 3.752 3.960 0.000 0.000 0.213 33 G C 0.232 175.150 174.900 0.029 0.000 0.991 33 G CA 0.017 45.136 45.100 0.032 0.000 0.653 33 G HN 0.653 nan 8.290 nan 0.000 0.518 34 R N 0.871 121.411 120.500 0.067 0.000 2.368 34 R HA 0.532 4.872 4.340 0.000 0.000 0.302 34 R C 0.692 176.991 176.300 -0.001 0.000 1.002 34 R CA -0.680 55.455 56.100 0.057 0.000 0.929 34 R CB 0.557 30.924 30.300 0.110 0.000 1.073 34 R HN 0.187 nan 8.270 nan 0.000 0.464 35 K N 2.955 123.317 120.400 -0.063 0.000 2.484 35 K HA 0.049 4.369 4.320 0.000 0.000 0.280 35 K C -0.555 175.922 176.600 -0.205 0.000 1.013 35 K CA 0.038 56.223 56.287 -0.171 0.000 1.029 35 K CB 0.618 33.041 32.500 -0.127 0.000 0.902 35 K HN 0.692 nan 8.250 nan 0.000 0.481 36 A N 3.170 125.728 122.820 -0.437 0.000 2.531 36 A HA 0.338 4.658 4.320 0.000 0.000 0.236 36 A C 1.045 178.419 177.584 -0.349 0.000 1.062 36 A CA 0.579 52.400 52.037 -0.360 0.000 0.760 36 A CB -0.373 18.259 19.000 -0.613 0.000 0.995 36 A HN 1.203 nan 8.150 nan 0.000 0.501 37 G N 1.093 109.551 108.800 -0.570 0.000 2.198 37 G HA2 -0.127 3.833 3.960 0.000 0.000 0.257 37 G HA3 -0.127 3.833 3.960 0.000 0.000 0.257 37 G C 0.479 174.981 174.900 -0.664 0.000 1.042 37 G CA 1.241 45.539 45.100 -1.337 0.000 0.791 37 G HN 2.248 nan 8.290 nan 0.000 0.502 38 T N -3.883 110.544 114.554 -0.212 0.000 3.209 38 T HA 0.681 5.031 4.350 0.000 0.000 0.295 38 T C 0.995 175.837 174.700 0.238 0.000 0.977 38 T CA 1.125 63.272 62.100 0.077 0.000 0.922 38 T CB 0.710 69.588 68.868 0.017 0.000 1.152 38 T HN 1.718 nan 8.240 nan 0.000 0.527 39 A N 1.673 124.740 122.820 0.411 0.000 2.520 39 A HA 0.698 5.018 4.320 0.000 0.000 0.245 39 A C 0.987 178.752 177.584 0.303 0.000 1.072 39 A CA -0.101 52.121 52.037 0.309 0.000 0.761 39 A CB -0.530 18.631 19.000 0.267 0.000 1.004 39 A HN 1.002 nan 8.150 nan 0.000 0.499 40 A N 2.254 125.190 122.820 0.194 0.000 2.548 40 A HA 0.464 4.784 4.320 0.000 0.000 0.247 40 A C 1.699 179.386 177.584 0.170 0.000 1.067 40 A CA 0.833 52.968 52.037 0.162 0.000 0.757 40 A CB -0.751 18.314 19.000 0.109 0.000 0.996 40 A HN 2.758 nan 8.150 nan 0.000 0.504 41 G N 1.050 109.944 108.800 0.157 0.000 2.205 41 G HA2 -0.257 3.703 3.960 0.000 0.000 0.261 41 G HA3 -0.257 3.703 3.960 0.000 0.000 0.261 41 G C 0.076 175.045 174.900 0.116 0.000 0.980 41 G CA 0.496 45.666 45.100 0.117 0.000 0.632 41 G HN 1.297 nan 8.290 nan 0.000 0.533 42 F N 2.488 122.456 119.950 0.030 0.000 2.394 42 F HA 0.631 5.158 4.527 0.000 0.000 0.340 42 F C 0.549 176.300 175.800 -0.083 0.000 1.105 42 F CA -0.141 57.797 58.000 -0.102 0.000 1.124 42 F CB 1.597 40.435 39.000 -0.269 0.000 1.145 42 F HN -0.050 nan 8.300 nan 0.000 0.505 43 T N 6.392 120.412 114.554 -0.891 0.000 2.762 43 T HA 0.263 4.613 4.350 0.000 0.000 0.303 43 T C -0.701 173.730 174.700 -0.447 0.000 0.977 43 T CA 0.048 61.872 62.100 -0.459 0.000 0.961 43 T CB -0.350 68.300 68.868 -0.363 0.000 0.944 43 T HN 0.363 nan 8.240 nan 0.000 0.481 44 Y N 1.541 121.885 120.300 0.073 0.000 2.392 44 Y HA 0.399 4.949 4.550 0.000 0.000 0.323 44 Y C 1.484 177.477 175.900 0.155 0.000 1.291 44 Y CA -0.887 57.372 58.100 0.266 0.000 1.345 44 Y CB 0.730 39.408 38.460 0.362 0.000 1.320 44 Y HN 0.612 nan 8.280 nan 0.000 0.518 45 S N 0.602 116.531 115.700 0.381 0.000 2.584 45 S HA 0.093 4.563 4.470 0.000 0.000 0.270 45 S C -2.108 172.649 174.600 0.261 0.000 1.346 45 S CA -0.964 57.387 58.200 0.252 0.000 1.018 45 S CB 0.993 64.340 63.200 0.245 0.000 0.899 45 S HN 0.435 nan 8.310 nan 0.000 0.542 46 P HA -0.098 nan 4.420 nan 0.000 0.215 46 P C 1.695 179.123 177.300 0.214 0.000 1.153 46 P CA 0.479 63.688 63.100 0.182 0.000 0.853 46 P CB -0.040 31.731 31.700 0.118 0.000 0.788 47 L N 0.122 121.462 121.223 0.195 0.000 1.989 47 L HA -0.189 4.151 4.340 0.000 0.000 0.211 47 L C 2.059 179.056 176.870 0.211 0.000 1.071 47 L CA 2.018 56.973 54.840 0.192 0.000 0.749 47 L CB -1.512 40.665 42.059 0.195 0.000 0.890 47 L HN -0.038 nan 8.230 nan 0.000 0.431 48 N N -1.154 117.703 118.700 0.261 0.000 2.106 48 N HA -0.287 4.454 4.740 0.000 0.000 0.188 48 N C 2.096 177.667 175.510 0.101 0.000 1.029 48 N CA 1.780 54.971 53.050 0.235 0.000 0.848 48 N CB -0.239 38.479 38.487 0.385 0.000 1.007 48 N HN 0.682 nan 8.380 nan 0.000 0.423 49 H N 0.904 120.015 119.070 0.068 0.000 2.289 49 H HA -0.028 4.528 4.556 0.000 0.000 0.296 49 H C 1.613 176.942 175.328 0.001 0.000 1.091 49 H CA 2.423 58.471 56.048 0.000 0.000 1.274 49 H CB -0.219 29.587 29.762 0.073 0.000 1.364 49 H HN 0.257 nan 8.280 nan 0.000 0.490 50 N N -0.125 118.617 118.700 0.070 0.000 2.166 50 N HA -0.116 4.624 4.740 0.000 0.000 0.186 50 N C 2.069 177.574 175.510 -0.009 0.000 1.019 50 N CA 1.290 54.354 53.050 0.025 0.000 0.856 50 N CB -0.376 38.180 38.487 0.114 0.000 0.993 50 N HN 0.323 nan 8.380 nan 0.000 0.426 51 S N 0.098 115.812 115.700 0.023 0.000 2.356 51 S HA -0.066 4.404 4.470 0.000 0.000 0.223 51 S C 2.070 176.603 174.600 -0.112 0.000 1.032 51 S CA 1.314 59.541 58.200 0.045 0.000 1.005 51 S CB -0.724 62.454 63.200 -0.036 0.000 0.867 51 S HN 0.548 nan 8.310 nan 0.000 0.449 52 G N 1.676 110.326 108.800 -0.249 0.000 2.422 52 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 52 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 52 G C 1.285 176.055 174.900 -0.217 0.000 1.146 52 G CA 0.546 45.464 45.100 -0.304 0.000 0.769 52 G HN 0.353 nan 8.290 nan 0.000 0.547 53 E N 0.854 120.906 120.200 -0.247 0.000 2.204 53 E HA -0.024 4.327 4.350 0.000 0.000 0.195 53 E C 2.656 179.211 176.600 -0.074 0.000 0.990 53 E CA 0.888 57.176 56.400 -0.187 0.000 0.821 53 E CB -0.307 29.250 29.700 -0.238 0.000 0.750 53 E HN 0.402 nan 8.360 nan 0.000 0.477 54 A N -0.320 122.496 122.820 -0.007 0.000 2.238 54 A HA 0.302 4.622 4.320 0.000 0.000 0.208 54 A C 1.612 179.260 177.584 0.107 0.000 1.177 54 A CA 1.121 53.186 52.037 0.046 0.000 0.804 54 A CB 0.048 19.098 19.000 0.083 0.000 0.823 54 A HN 0.282 nan 8.150 nan 0.000 0.482 55 G N -1.828 107.018 108.800 0.077 0.000 2.205 55 G HA2 -0.094 3.866 3.960 0.000 0.000 0.180 55 G HA3 -0.094 3.866 3.960 0.000 0.000 0.180 55 G C -0.001 174.879 174.900 -0.033 0.000 1.004 55 G CA -0.079 45.049 45.100 0.047 0.000 0.670 55 G HN 0.777 nan 8.290 nan 0.000 0.496 56 L N 2.324 123.415 121.223 -0.220 0.000 2.500 56 L HA 0.607 4.947 4.340 0.000 0.000 0.272 56 L C 0.189 176.689 176.870 -0.618 0.000 1.149 56 L CA -0.131 54.290 54.840 -0.697 0.000 0.897 56 L CB 1.065 42.337 42.059 -1.311 0.000 1.178 56 L HN 0.067 nan 8.230 nan 0.000 0.473 57 V N 5.931 125.556 119.914 -0.482 0.000 2.459 57 V HA 0.295 4.416 4.120 0.000 0.000 0.295 57 V C -0.472 175.405 176.094 -0.362 0.000 1.029 57 V CA -0.669 61.413 62.300 -0.363 0.000 0.874 57 V CB 1.296 33.023 31.823 -0.160 0.000 0.985 57 V HN 0.760 nan 8.190 nan 0.000 0.438 58 W N 3.477 124.692 121.300 -0.141 0.000 2.253 58 W HA 0.482 5.142 4.660 0.000 0.000 0.322 58 W C 0.861 177.321 176.519 -0.098 0.000 1.342 58 W CA -0.121 57.134 57.345 -0.150 0.000 1.218 58 W CB 1.037 30.390 29.460 -0.178 0.000 1.205 58 W HN 0.685 nan 8.180 nan 0.000 0.551 59 T N -0.698 113.982 114.554 0.210 0.000 2.907 59 T HA 0.601 4.951 4.350 0.000 0.000 0.290 59 T C 0.795 175.546 174.700 0.085 0.000 1.066 59 T CA -0.371 61.793 62.100 0.106 0.000 1.012 59 T CB 1.593 70.504 68.868 0.071 0.000 1.184 59 T HN 0.450 nan 8.240 nan 0.000 0.522 60 A N 0.321 123.169 122.820 0.046 0.000 2.070 60 A HA -0.024 4.296 4.320 0.000 0.000 0.220 60 A C 1.789 179.397 177.584 0.041 0.000 1.159 60 A CA 1.611 53.665 52.037 0.029 0.000 0.656 60 A CB -0.888 18.120 19.000 0.013 0.000 0.800 60 A HN 0.873 nan 8.150 nan 0.000 0.453 61 D N 0.054 120.488 120.400 0.058 0.000 2.162 61 D HA -0.108 4.532 4.640 0.000 0.000 0.205 61 D C 1.457 177.814 176.300 0.095 0.000 0.964 61 D CA 1.471 55.513 54.000 0.070 0.000 0.847 61 D CB -0.429 40.415 40.800 0.074 0.000 0.988 61 D HN 0.686 nan 8.370 nan 0.000 0.480 62 N N 0.813 119.590 118.700 0.127 0.000 2.422 62 N HA -0.012 4.728 4.740 0.000 0.000 0.181 62 N C 1.679 177.215 175.510 0.043 0.000 1.080 62 N CA 0.213 53.363 53.050 0.167 0.000 0.893 62 N CB -0.591 38.072 38.487 0.294 0.000 0.973 62 N HN 0.194 nan 8.380 nan 0.000 0.456 63 I N 0.058 120.657 120.570 0.048 0.000 2.439 63 I HA -0.149 4.021 4.170 0.000 0.000 0.251 63 I C 1.799 177.889 176.117 -0.045 0.000 1.139 63 I CA 0.375 61.626 61.300 -0.083 0.000 1.438 63 I CB -0.074 37.837 38.000 -0.149 0.000 1.085 63 I HN -0.052 nan 8.210 nan 0.000 0.427 64 V N 2.171 122.081 119.914 -0.008 0.000 2.231 64 V HA -0.205 3.915 4.120 0.000 0.000 0.248 64 V C -0.137 175.957 176.094 -0.000 0.000 1.054 64 V CA 2.363 64.666 62.300 0.005 0.000 1.015 64 V CB -2.176 29.663 31.823 0.027 0.000 0.638 64 V HN 0.359 nan 8.190 nan 0.000 0.444 65 P HA -0.199 nan 4.420 nan 0.000 0.217 65 P C 1.636 178.938 177.300 0.004 0.000 1.151 65 P CA 1.628 64.772 63.100 0.074 0.000 0.828 65 P CB -0.210 31.627 31.700 0.229 0.000 0.788 66 Y N 1.466 121.513 120.300 -0.422 0.000 2.114 66 Y HA -0.194 4.356 4.550 0.000 0.000 0.282 66 Y C 2.225 178.016 175.900 -0.182 0.000 1.165 66 Y CA 1.552 59.339 58.100 -0.521 0.000 1.148 66 Y CB -1.272 36.697 38.460 -0.819 0.000 0.972 66 Y HN -0.243 nan 8.280 nan 0.000 0.504 67 L N -0.103 120.960 121.223 -0.267 0.000 2.275 67 L HA -0.161 4.179 4.340 0.000 0.000 0.215 67 L C 2.717 179.436 176.870 -0.253 0.000 1.119 67 L CA 0.846 55.509 54.840 -0.295 0.000 0.790 67 L CB -0.849 41.158 42.059 -0.086 0.000 0.919 67 L HN 0.395 nan 8.230 nan 0.000 0.443 68 A N -1.085 121.637 122.820 -0.163 0.000 1.969 68 A HA -0.155 4.165 4.320 0.000 0.000 0.218 68 A C 0.771 178.274 177.584 -0.136 0.000 1.169 68 A CA 1.430 53.393 52.037 -0.122 0.000 0.635 68 A CB -0.013 18.960 19.000 -0.045 0.000 0.810 68 A HN 0.391 nan 8.150 nan 0.000 0.445 69 D N -3.049 117.269 120.400 -0.137 0.000 2.362 69 D HA 0.226 4.866 4.640 0.000 0.000 0.228 69 D C -2.574 173.676 176.300 -0.083 0.000 1.326 69 D CA -1.092 52.849 54.000 -0.097 0.000 0.927 69 D CB 0.889 41.683 40.800 -0.011 0.000 1.501 69 D HN -0.133 nan 8.370 nan 0.000 0.519 70 P HA -0.119 nan 4.420 nan 0.000 0.215 70 P C 1.310 178.729 177.300 0.198 0.000 1.157 70 P CA 0.962 63.919 63.100 -0.238 0.000 0.874 70 P CB 0.403 31.901 31.700 -0.337 0.000 0.790 71 N N -0.692 118.086 118.700 0.130 0.000 2.084 71 N HA -0.136 4.605 4.740 0.000 0.000 0.190 71 N C 1.740 177.357 175.510 0.178 0.000 1.030 71 N CA 1.694 54.844 53.050 0.168 0.000 0.849 71 N CB -0.964 37.587 38.487 0.106 0.000 1.012 71 N HN 0.044 nan 8.380 nan 0.000 0.423 72 A N 0.637 123.545 122.820 0.148 0.000 1.902 72 A HA -0.144 4.176 4.320 0.000 0.000 0.217 72 A C 2.151 179.850 177.584 0.192 0.000 1.181 72 A CA 1.038 53.157 52.037 0.137 0.000 0.623 72 A CB -0.981 18.083 19.000 0.107 0.000 0.818 72 A HN 0.315 nan 8.150 nan 0.000 0.443 73 F N 0.653 120.693 119.950 0.150 0.000 2.075 73 F HA -0.162 4.365 4.527 0.000 0.000 0.297 73 F C 1.952 177.909 175.800 0.261 0.000 1.113 73 F CA 1.959 60.094 58.000 0.224 0.000 1.218 73 F CB -0.315 38.882 39.000 0.327 0.000 0.984 73 F HN 0.143 nan 8.300 nan 0.000 0.472 74 L N 0.121 121.583 121.223 0.399 0.000 2.046 74 L HA -0.235 4.105 4.340 0.000 0.000 0.208 74 L C 2.425 179.388 176.870 0.155 0.000 1.077 74 L CA 1.659 56.667 54.840 0.279 0.000 0.747 74 L CB -0.740 41.550 42.059 0.384 0.000 0.896 74 L HN 0.107 nan 8.230 nan 0.000 0.432 75 K N 0.063 120.543 120.400 0.134 0.000 2.097 75 K HA -0.205 4.115 4.320 0.000 0.000 0.205 75 K C 2.182 178.796 176.600 0.024 0.000 1.050 75 K CA 1.186 57.521 56.287 0.079 0.000 0.938 75 K CB -0.073 32.473 32.500 0.076 0.000 0.718 75 K HN 0.164 nan 8.250 nan 0.000 0.442 76 K N 0.490 120.888 120.400 -0.004 0.000 2.057 76 K HA -0.158 4.162 4.320 0.000 0.000 0.206 76 K C 2.023 178.564 176.600 -0.098 0.000 1.050 76 K CA 1.172 57.428 56.287 -0.053 0.000 0.935 76 K CB -0.151 32.316 32.500 -0.056 0.000 0.715 76 K HN 0.033 nan 8.250 nan 0.000 0.439 77 F N 1.728 121.500 119.950 -0.297 0.000 2.069 77 F HA -0.190 4.338 4.527 0.000 0.000 0.298 77 F C 1.725 177.425 175.800 -0.168 0.000 1.113 77 F CA 1.482 59.302 58.000 -0.300 0.000 1.214 77 F CB -0.261 38.481 39.000 -0.429 0.000 0.978 77 F HN -0.033 nan 8.300 nan 0.000 0.474 78 L N -0.533 120.626 121.223 -0.106 0.000 2.093 78 L HA -0.212 4.128 4.340 0.000 0.000 0.208 78 L C 2.354 179.111 176.870 -0.187 0.000 1.085 78 L CA 1.686 56.426 54.840 -0.167 0.000 0.755 78 L CB -0.992 41.074 42.059 0.011 0.000 0.904 78 L HN 0.173 nan 8.230 nan 0.000 0.435 79 T N -0.766 113.710 114.554 -0.130 0.000 2.746 79 T HA -0.193 4.157 4.350 0.000 0.000 0.267 79 T C 1.674 176.286 174.700 -0.147 0.000 1.039 79 T CA 1.297 63.334 62.100 -0.105 0.000 1.142 79 T CB -0.143 68.686 68.868 -0.064 0.000 0.866 79 T HN 0.392 nan 8.240 nan 0.000 0.444 80 E N 0.469 120.547 120.200 -0.202 0.000 2.265 80 E HA -0.068 4.282 4.350 0.000 0.000 0.196 80 E C 1.843 178.292 176.600 -0.251 0.000 0.996 80 E CA 0.591 56.865 56.400 -0.209 0.000 0.832 80 E CB 0.104 29.667 29.700 -0.228 0.000 0.756 80 E HN 0.154 nan 8.360 nan 0.000 0.491 81 K N -0.396 119.801 120.400 -0.338 0.000 2.444 81 K HA 0.061 4.381 4.320 0.000 0.000 0.193 81 K C 0.883 177.374 176.600 -0.182 0.000 1.024 81 K CA 0.615 56.718 56.287 -0.306 0.000 1.077 81 K CB 0.657 32.900 32.500 -0.428 0.000 0.833 81 K HN 0.240 nan 8.250 nan 0.000 0.517 82 G N 2.023 110.737 108.800 -0.144 0.000 2.182 82 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 82 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 82 G C 0.142 174.995 174.900 -0.079 0.000 1.042 82 G CA 0.265 45.309 45.100 -0.094 0.000 0.775 82 G HN 0.351 nan 8.290 nan 0.000 0.501 83 K N -0.558 119.787 120.400 -0.090 0.000 2.972 83 K HA 0.566 4.886 4.320 0.000 0.000 0.209 83 K C 1.903 178.479 176.600 -0.041 0.000 1.128 83 K CA 0.221 56.471 56.287 -0.061 0.000 1.024 83 K CB 0.527 32.984 32.500 -0.070 0.000 0.754 83 K HN 0.365 nan 8.250 nan 0.000 0.454 84 A N 1.922 124.719 122.820 -0.039 0.000 1.978 84 A HA -0.230 4.090 4.320 0.000 0.000 0.220 84 A C 1.838 179.423 177.584 0.000 0.000 1.170 84 A CA 2.089 54.114 52.037 -0.020 0.000 0.636 84 A CB -0.289 18.699 19.000 -0.020 0.000 0.810 84 A HN 0.580 nan 8.150 nan 0.000 0.448 85 D N -0.438 119.962 120.400 0.000 0.000 2.263 85 D HA -0.206 4.434 4.640 0.000 0.000 0.208 85 D C 1.443 177.757 176.300 0.023 0.000 0.971 85 D CA 1.229 55.235 54.000 0.011 0.000 0.867 85 D CB -0.535 40.270 40.800 0.007 0.000 0.929 85 D HN 0.653 nan 8.370 nan 0.000 0.492 86 Q N -0.247 119.569 119.800 0.025 0.000 2.444 86 Q HA 0.238 4.578 4.340 0.000 0.000 0.206 86 Q C 1.097 177.135 176.000 0.063 0.000 0.948 86 Q CA 0.488 56.318 55.803 0.046 0.000 0.946 86 Q CB 0.504 29.269 28.738 0.044 0.000 1.027 86 Q HN 0.375 nan 8.270 nan 0.000 0.513 87 A N 0.271 123.124 122.820 0.054 0.000 2.535 87 A HA 0.144 4.464 4.320 0.000 0.000 0.273 87 A C 1.635 179.259 177.584 0.066 0.000 1.267 87 A CA -0.137 51.943 52.037 0.071 0.000 0.940 87 A CB -0.018 19.018 19.000 0.061 0.000 1.101 87 A HN 0.228 nan 8.150 nan 0.000 0.521 88 V N -2.598 117.350 119.914 0.056 0.000 2.667 88 V HA 0.168 4.288 4.120 0.000 0.000 0.252 88 V C 1.315 177.445 176.094 0.060 0.000 1.065 88 V CA 0.985 63.315 62.300 0.050 0.000 1.083 88 V CB -1.373 30.473 31.823 0.039 0.000 0.692 88 V HN 0.354 nan 8.190 nan 0.000 0.468 89 G N 0.223 109.067 108.800 0.073 0.000 2.543 89 G HA2 0.529 4.489 3.960 0.000 0.000 0.290 89 G HA3 0.529 4.489 3.960 0.000 0.000 0.290 89 G C -0.403 174.555 174.900 0.097 0.000 1.310 89 G CA 0.244 45.391 45.100 0.079 0.000 1.025 89 G HN 1.006 nan 8.290 nan 0.000 0.502 90 V N -3.339 116.635 119.914 0.101 0.000 3.019 90 V HA 0.808 4.928 4.120 0.000 0.000 0.317 90 V C 0.403 176.586 176.094 0.147 0.000 1.094 90 V CA -0.581 61.789 62.300 0.117 0.000 1.000 90 V CB 1.300 33.178 31.823 0.092 0.000 1.060 90 V HN 0.836 nan 8.190 nan 0.000 0.443 91 T N 0.236 114.894 114.554 0.174 0.000 2.828 91 T HA 0.294 4.645 4.350 0.000 0.000 0.290 91 T C 0.894 175.702 174.700 0.180 0.000 1.019 91 T CA -0.009 62.222 62.100 0.218 0.000 1.031 91 T CB 0.849 69.883 68.868 0.277 0.000 1.001 91 T HN 0.871 nan 8.240 nan 0.000 0.531 92 K N 1.774 122.297 120.400 0.204 0.000 2.366 92 K HA 0.125 4.445 4.320 0.000 0.000 0.198 92 K C 0.971 177.659 176.600 0.147 0.000 1.044 92 K CA 0.331 56.715 56.287 0.161 0.000 0.973 92 K CB -0.016 32.593 32.500 0.182 0.000 0.767 92 K HN 0.553 nan 8.250 nan 0.000 0.475 93 M N 2.723 122.431 119.600 0.180 0.000 2.266 93 M HA -0.007 4.473 4.480 0.000 0.000 0.340 93 M C -0.305 176.075 176.300 0.134 0.000 1.486 93 M CA 0.375 55.771 55.300 0.159 0.000 1.209 93 M CB 0.405 33.139 32.600 0.224 0.000 1.714 93 M HN -0.063 nan 8.290 nan 0.000 0.459 94 T N 3.229 117.852 114.554 0.116 0.000 3.477 94 T HA 0.450 4.800 4.350 0.000 0.000 0.347 94 T C -0.786 174.023 174.700 0.182 0.000 1.567 94 T CA -0.462 61.702 62.100 0.107 0.000 1.169 94 T CB -0.627 68.286 68.868 0.076 0.000 1.196 94 T HN 0.599 nan 8.240 nan 0.000 0.768 95 F N 1.117 121.051 119.950 -0.028 0.000 2.654 95 F HA 0.531 5.058 4.527 0.000 0.000 0.314 95 F C -1.754 174.000 175.800 -0.076 0.000 1.116 95 F CA -0.901 57.072 58.000 -0.044 0.000 1.017 95 F CB 1.470 40.447 39.000 -0.039 0.000 1.285 95 F HN 0.214 nan 8.300 nan 0.000 0.448 96 K N 5.354 125.204 120.400 -0.916 0.000 2.477 96 K HA 0.689 5.009 4.320 0.000 0.000 0.255 96 K C -2.112 173.915 176.600 -0.955 0.000 0.952 96 K CA -1.249 54.625 56.287 -0.688 0.000 0.826 96 K CB 3.064 35.340 32.500 -0.373 0.000 1.331 96 K HN 0.517 nan 8.250 nan 0.000 0.437 97 L N 1.698 122.607 121.223 -0.524 0.000 2.377 97 L HA 0.391 4.732 4.340 0.000 0.000 0.270 97 L C 0.446 177.206 176.870 -0.183 0.000 0.991 97 L CA 0.084 54.728 54.840 -0.326 0.000 0.851 97 L CB 1.312 43.298 42.059 -0.122 0.000 1.218 97 L HN 0.903 nan 8.230 nan 0.000 0.420 98 A N 3.932 126.660 122.820 -0.153 0.000 1.897 98 A HA -0.055 4.265 4.320 0.000 0.000 0.215 98 A C 1.114 178.665 177.584 -0.056 0.000 1.181 98 A CA 0.669 52.648 52.037 -0.096 0.000 0.620 98 A CB -0.424 18.526 19.000 -0.083 0.000 0.821 98 A HN 0.751 nan 8.150 nan 0.000 0.443 99 N N 0.584 119.258 118.700 -0.044 0.000 2.438 99 N HA -0.050 4.690 4.740 0.000 0.000 0.267 99 N C 0.747 176.250 175.510 -0.012 0.000 1.222 99 N CA 0.307 53.345 53.050 -0.021 0.000 0.930 99 N CB 0.727 39.207 38.487 -0.011 0.000 1.083 99 N HN 0.583 nan 8.380 nan 0.000 0.476 100 E N 2.900 123.097 120.200 -0.005 0.000 2.085 100 E HA -0.296 4.054 4.350 0.000 0.000 0.194 100 E C 1.303 177.909 176.600 0.009 0.000 0.994 100 E CA 1.290 57.692 56.400 0.003 0.000 0.801 100 E CB 0.160 29.864 29.700 0.008 0.000 0.743 100 E HN 0.634 nan 8.360 nan 0.000 0.453 101 Q N 0.704 120.509 119.800 0.009 0.000 2.084 101 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 101 Q C 1.988 177.998 176.000 0.017 0.000 0.978 101 Q CA 1.938 57.749 55.803 0.013 0.000 0.844 101 Q CB -0.066 28.679 28.738 0.012 0.000 0.898 101 Q HN 0.360 nan 8.270 nan 0.000 0.426 102 Q N -0.653 119.156 119.800 0.016 0.000 2.124 102 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 102 Q C 2.174 178.194 176.000 0.033 0.000 0.977 102 Q CA 1.353 57.171 55.803 0.025 0.000 0.850 102 Q CB -0.057 28.697 28.738 0.025 0.000 0.901 102 Q HN 0.327 nan 8.270 nan 0.000 0.429 103 R N 0.565 121.079 120.500 0.023 0.000 2.075 103 R HA -0.083 4.257 4.340 0.000 0.000 0.232 103 R C 2.155 178.472 176.300 0.027 0.000 1.126 103 R CA 1.107 57.221 56.100 0.024 0.000 0.963 103 R CB -0.043 30.260 30.300 0.005 0.000 0.858 103 R HN 0.135 nan 8.270 nan 0.000 0.435 104 K N 0.333 120.747 120.400 0.025 0.000 2.057 104 K HA -0.128 4.192 4.320 0.000 0.000 0.207 104 K C 1.523 178.142 176.600 0.032 0.000 1.049 104 K CA 1.465 57.767 56.287 0.026 0.000 0.931 104 K CB -0.007 32.507 32.500 0.022 0.000 0.714 104 K HN 0.133 nan 8.250 nan 0.000 0.440 105 D N 0.456 120.878 120.400 0.036 0.000 2.123 105 D HA -0.124 4.516 4.640 0.000 0.000 0.200 105 D C 1.883 178.226 176.300 0.071 0.000 0.976 105 D CA 0.701 54.729 54.000 0.046 0.000 0.831 105 D CB -0.346 40.477 40.800 0.039 0.000 0.974 105 D HN -0.079 nan 8.370 nan 0.000 0.469 106 V N 0.521 120.480 119.914 0.075 0.000 2.515 106 V HA -0.164 3.956 4.120 0.000 0.000 0.250 106 V C 2.278 178.441 176.094 0.116 0.000 1.058 106 V CA 1.025 63.394 62.300 0.115 0.000 1.064 106 V CB -0.031 31.866 31.823 0.123 0.000 0.675 106 V HN 0.004 nan 8.190 nan 0.000 0.461 107 V N 0.367 120.318 119.914 0.062 0.000 2.515 107 V HA -0.164 3.956 4.120 0.000 0.000 0.250 107 V C 2.724 178.827 176.094 0.014 0.000 1.058 107 V CA 1.785 64.100 62.300 0.025 0.000 1.064 107 V CB -1.006 30.821 31.823 0.008 0.000 0.675 107 V HN 0.617 nan 8.190 nan 0.000 0.461 108 A N -0.903 121.934 122.820 0.028 0.000 1.933 108 A HA -0.259 4.061 4.320 0.000 0.000 0.218 108 A C 2.140 179.713 177.584 -0.018 0.000 1.175 108 A CA 1.929 53.968 52.037 0.005 0.000 0.628 108 A CB -0.711 18.300 19.000 0.018 0.000 0.814 108 A HN 0.636 nan 8.150 nan 0.000 0.444 109 Y N 0.566 120.810 120.300 -0.093 0.000 2.200 109 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 109 Y C 1.943 177.709 175.900 -0.224 0.000 1.137 109 Y CA 1.756 59.757 58.100 -0.165 0.000 1.163 109 Y CB -0.225 38.120 38.460 -0.193 0.000 0.988 109 Y HN 0.218 nan 8.280 nan 0.000 0.518 110 L N -0.287 120.884 121.223 -0.087 0.000 2.079 110 L HA -0.250 4.090 4.340 0.000 0.000 0.210 110 L C 2.713 179.462 176.870 -0.201 0.000 1.081 110 L CA 1.165 55.909 54.840 -0.159 0.000 0.752 110 L CB -1.010 41.006 42.059 -0.071 0.000 0.896 110 L HN 0.339 nan 8.230 nan 0.000 0.433 111 A N -0.082 122.645 122.820 -0.155 0.000 2.070 111 A HA -0.176 4.144 4.320 0.000 0.000 0.220 111 A C 2.304 179.783 177.584 -0.175 0.000 1.159 111 A CA 1.938 53.898 52.037 -0.129 0.000 0.656 111 A CB -0.743 18.207 19.000 -0.082 0.000 0.800 111 A HN 0.536 nan 8.150 nan 0.000 0.453 112 T N -2.991 111.394 114.554 -0.282 0.000 3.100 112 T HA 0.286 4.636 4.350 0.000 0.000 0.253 112 T C 0.599 175.097 174.700 -0.336 0.000 1.118 112 T CA -0.049 61.869 62.100 -0.303 0.000 1.058 112 T CB -0.310 68.337 68.868 -0.367 0.000 0.953 112 T HN 0.209 nan 8.240 nan 0.000 0.515 113 L N 2.557 123.566 121.223 -0.357 0.000 2.399 113 L HA 0.291 4.631 4.340 0.000 0.000 0.257 113 L C 0.220 176.995 176.870 -0.158 0.000 1.236 113 L CA -0.590 54.080 54.840 -0.284 0.000 1.144 113 L CB 0.056 41.944 42.059 -0.285 0.000 1.379 113 L HN 0.091 nan 8.230 nan 0.000 0.414 114 K N 0.000 120.323 120.400 -0.129 0.000 2.780 114 K HA 0.000 4.320 4.320 0.000 0.000 0.191 114 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 114 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543