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 1a5m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 6.365 126.926 120.570 -0.014 0.000 2.468 2 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 2 I C -2.219 173.891 176.117 -0.012 0.000 1.039 2 I CA -1.693 59.596 61.300 -0.018 0.000 1.074 2 I CB 2.526 40.510 38.000 -0.027 0.000 1.228 2 I HN 0.433 nan 8.210 nan 0.000 0.436 3 P HA 0.029 nan 4.420 nan 0.000 0.262 3 P C 0.852 178.150 177.300 -0.004 0.000 1.182 3 P CA 0.698 63.796 63.100 -0.003 0.000 0.761 3 P CB 0.494 32.191 31.700 -0.005 0.000 0.795 4 G N 1.822 110.634 108.800 0.019 0.000 2.203 4 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 4 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 4 G C 0.174 175.099 174.900 0.041 0.000 1.012 4 G CA 0.410 45.535 45.100 0.041 0.000 0.749 4 G HN 0.729 nan 8.290 nan 0.000 0.512 5 E N -0.267 119.951 120.200 0.030 0.000 2.398 5 E HA 0.423 4.773 4.350 -0.000 0.000 0.263 5 E C -0.275 176.446 176.600 0.202 0.000 1.046 5 E CA -0.653 55.760 56.400 0.022 0.000 0.908 5 E CB 0.755 30.460 29.700 0.009 0.000 0.963 5 E HN 0.235 nan 8.360 nan 0.000 0.431 6 Y N 0.481 120.806 120.300 0.041 0.000 2.354 6 Y HA 0.240 4.790 4.550 -0.000 0.000 0.322 6 Y C -0.025 175.948 175.900 0.122 0.000 1.253 6 Y CA -0.966 57.173 58.100 0.066 0.000 1.272 6 Y CB 1.058 39.548 38.460 0.050 0.000 1.255 6 Y HN 0.686 nan 8.280 nan 0.000 0.500 7 H N 0.946 120.114 119.070 0.163 0.000 2.488 7 H HA 0.462 5.018 4.556 -0.000 0.000 0.237 7 H C -1.642 173.717 175.328 0.052 0.000 1.395 7 H CA -0.448 55.651 56.048 0.085 0.000 1.491 7 H CB 0.377 30.170 29.762 0.051 0.000 1.567 7 H HN 0.375 nan 8.280 nan 0.000 0.508 8 V N 5.106 125.103 119.914 0.138 0.000 2.508 8 V HA -0.009 4.111 4.120 -0.000 0.000 0.281 8 V C 0.421 176.485 176.094 -0.050 0.000 1.041 8 V CA -0.217 62.092 62.300 0.015 0.000 1.016 8 V CB 0.542 32.409 31.823 0.073 0.000 0.984 8 V HN 0.645 nan 8.190 nan 0.000 0.478 9 K N 7.273 127.598 120.400 -0.124 0.000 2.298 9 K HA 0.440 4.760 4.320 -0.000 0.000 0.280 9 K C -2.187 174.387 176.600 -0.043 0.000 1.032 9 K CA -1.173 55.041 56.287 -0.121 0.000 0.958 9 K CB 0.349 32.768 32.500 -0.136 0.000 0.978 9 K HN 0.495 nan 8.250 nan 0.000 0.472 10 P HA 0.232 nan 4.420 nan 0.000 0.269 10 P C 0.079 177.375 177.300 -0.006 0.000 1.215 10 P CA 0.024 63.124 63.100 0.001 0.000 0.780 10 P CB 0.952 32.659 31.700 0.011 0.000 0.898 11 G N 0.774 109.574 108.800 -0.001 0.000 2.320 11 G HA2 0.165 4.125 3.960 -0.000 0.000 0.274 11 G HA3 0.165 4.125 3.960 -0.000 0.000 0.274 11 G C -2.016 172.884 174.900 -0.000 0.000 1.324 11 G CA -0.728 44.370 45.100 -0.003 0.000 0.957 11 G HN 0.603 nan 8.290 nan 0.000 0.481 12 Q N -1.012 118.786 119.800 -0.002 0.000 2.456 12 Q HA 0.671 5.011 4.340 -0.000 0.000 0.283 12 Q C -0.978 175.021 176.000 -0.002 0.000 1.084 12 Q CA -1.025 54.778 55.803 -0.000 0.000 0.801 12 Q CB 2.722 31.460 28.738 0.000 0.000 1.434 12 Q HN 0.488 nan 8.270 nan 0.000 0.419 13 I N 1.220 121.790 120.570 0.001 0.000 2.404 13 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 13 I C -0.418 175.701 176.117 0.003 0.000 0.992 13 I CA -0.607 60.694 61.300 0.001 0.000 1.149 13 I CB 1.434 39.437 38.000 0.004 0.000 1.315 13 I HN 0.664 nan 8.210 nan 0.000 0.446 14 A N 7.894 130.715 122.820 0.002 0.000 2.276 14 A HA 0.691 5.011 4.320 -0.000 0.000 0.300 14 A C -0.276 177.312 177.584 0.006 0.000 1.235 14 A CA -0.436 51.603 52.037 0.003 0.000 0.867 14 A CB 0.347 19.347 19.000 0.001 0.000 1.137 14 A HN 0.687 nan 8.150 nan 0.000 0.527 15 L N 1.841 123.069 121.223 0.008 0.000 2.343 15 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 15 L C 0.350 177.227 176.870 0.012 0.000 1.056 15 L CA -0.730 54.118 54.840 0.014 0.000 0.804 15 L CB 0.628 42.698 42.059 0.018 0.000 1.203 15 L HN 0.933 nan 8.230 nan 0.000 0.440 16 N N -0.310 118.401 118.700 0.018 0.000 2.699 16 N HA -0.186 4.554 4.740 -0.000 0.000 0.256 16 N C -0.294 175.221 175.510 0.009 0.000 0.993 16 N CA 0.684 53.743 53.050 0.015 0.000 0.759 16 N CB -1.133 37.358 38.487 0.007 0.000 0.906 16 N HN 0.856 nan 8.380 nan 0.000 0.541 17 T N -2.861 111.698 114.554 0.009 0.000 2.918 17 T HA 0.471 4.821 4.350 -0.000 0.000 0.302 17 T C 1.462 176.165 174.700 0.006 0.000 1.045 17 T CA -0.027 62.076 62.100 0.006 0.000 1.114 17 T CB 1.756 70.626 68.868 0.005 0.000 0.965 17 T HN 0.823 nan 8.240 nan 0.000 0.540 18 G N 1.837 110.640 108.800 0.005 0.000 2.160 18 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.251 18 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.251 18 G C 0.004 174.907 174.900 0.005 0.000 1.008 18 G CA 0.097 45.200 45.100 0.005 0.000 0.724 18 G HN 0.963 nan 8.290 nan 0.000 0.514 19 R N -0.445 120.058 120.500 0.005 0.000 2.750 19 R HA 0.725 5.065 4.340 -0.000 0.000 0.281 19 R C 0.484 176.792 176.300 0.014 0.000 0.972 19 R CA -0.286 55.815 56.100 0.001 0.000 0.912 19 R CB 1.588 31.883 30.300 -0.007 0.000 1.187 19 R HN 0.614 nan 8.270 nan 0.000 0.464 20 A N 1.415 124.246 122.820 0.017 0.000 2.540 20 A HA 0.295 4.615 4.320 -0.000 0.000 0.239 20 A C 0.179 177.853 177.584 0.150 0.000 1.061 20 A CA 0.346 52.426 52.037 0.072 0.000 0.758 20 A CB -0.054 18.994 19.000 0.080 0.000 0.991 20 A HN 0.745 nan 8.150 nan 0.000 0.502 21 T N -1.473 113.170 114.554 0.148 0.000 2.883 21 T HA 0.716 5.066 4.350 -0.000 0.000 0.296 21 T C -0.404 174.315 174.700 0.031 0.000 1.117 21 T CA -0.203 61.974 62.100 0.127 0.000 1.006 21 T CB 1.001 69.889 68.868 0.032 0.000 1.191 21 T HN 2.062 nan 8.240 nan 0.000 0.508 22 C N 0.153 119.394 119.300 -0.098 0.000 3.284 22 C HA 0.820 5.280 4.460 -0.000 0.000 0.338 22 C C -1.027 173.847 174.990 -0.194 0.000 1.237 22 C CA -1.126 57.782 59.018 -0.183 0.000 1.276 22 C CB 0.964 28.502 27.740 -0.337 0.000 1.601 22 C HN 1.205 nan 8.230 nan 0.000 0.494 23 R N 1.646 122.058 120.500 -0.147 0.000 2.532 23 R HA 0.871 5.211 4.340 -0.000 0.000 0.295 23 R C -1.215 175.011 176.300 -0.124 0.000 0.968 23 R CA -0.593 55.427 56.100 -0.133 0.000 0.916 23 R CB 2.052 32.300 30.300 -0.086 0.000 1.124 23 R HN 0.669 nan 8.270 nan 0.000 0.463 24 V N 2.600 122.437 119.914 -0.127 0.000 2.760 24 V HA 0.251 4.371 4.120 -0.000 0.000 0.309 24 V C -0.340 175.739 176.094 -0.025 0.000 1.077 24 V CA -0.947 61.312 62.300 -0.069 0.000 0.910 24 V CB 2.543 34.315 31.823 -0.085 0.000 1.008 24 V HN 0.457 nan 8.190 nan 0.000 0.424 25 V N 4.865 124.800 119.914 0.036 0.000 2.461 25 V HA 0.498 4.618 4.120 -0.000 0.000 0.275 25 V C -0.153 176.016 176.094 0.124 0.000 1.047 25 V CA -0.236 62.105 62.300 0.069 0.000 0.955 25 V CB 1.526 33.388 31.823 0.066 0.000 0.988 25 V HN 0.608 nan 8.190 nan 0.000 0.471 26 V N 4.460 124.462 119.914 0.148 0.000 2.656 26 V HA 0.561 4.681 4.120 -0.000 0.000 0.307 26 V C -0.356 175.851 176.094 0.189 0.000 1.051 26 V CA -0.676 61.718 62.300 0.156 0.000 0.893 26 V CB 1.993 33.843 31.823 0.046 0.000 0.999 26 V HN 0.947 nan 8.190 nan 0.000 0.426 27 E N 2.903 123.204 120.200 0.169 0.000 2.246 27 E HA 0.341 4.691 4.350 -0.000 0.000 0.266 27 E C -1.089 175.635 176.600 0.206 0.000 0.880 27 E CA -0.761 55.760 56.400 0.202 0.000 0.762 27 E CB 1.556 31.405 29.700 0.249 0.000 1.180 27 E HN 0.681 nan 8.360 nan 0.000 0.416 28 N N 2.711 121.499 118.700 0.146 0.000 2.402 28 N HA 0.057 4.797 4.740 -0.000 0.000 0.252 28 N C -0.429 175.152 175.510 0.118 0.000 1.118 28 N CA 0.250 53.362 53.050 0.103 0.000 0.945 28 N CB 0.437 38.989 38.487 0.108 0.000 1.147 28 N HN 0.517 nan 8.380 nan 0.000 0.495 29 H N 0.821 119.886 119.070 -0.008 0.000 2.539 29 H HA 0.309 4.865 4.556 -0.000 0.000 0.269 29 H C 1.087 176.413 175.328 -0.005 0.000 0.980 29 H CA 0.194 56.240 56.048 -0.003 0.000 1.152 29 H CB 0.234 29.989 29.762 -0.012 0.000 1.407 29 H HN 0.549 nan 8.280 nan 0.000 0.564 30 G N -0.045 108.808 108.800 0.088 0.000 2.547 30 G HA2 0.123 4.083 3.960 -0.000 0.000 0.291 30 G HA3 0.123 4.083 3.960 -0.000 0.000 0.291 30 G C 0.278 175.196 174.900 0.030 0.000 1.211 30 G CA -0.268 44.861 45.100 0.048 0.000 0.950 30 G HN 0.354 nan 8.290 nan 0.000 0.504 31 D N -1.618 118.795 120.400 0.023 0.000 2.349 31 D HA 0.076 4.716 4.640 -0.000 0.000 0.214 31 D C 0.838 177.150 176.300 0.019 0.000 1.063 31 D CA -0.018 53.992 54.000 0.017 0.000 0.847 31 D CB 0.399 41.207 40.800 0.013 0.000 0.933 31 D HN 0.231 nan 8.370 nan 0.000 0.513 32 R N 0.610 121.124 120.500 0.023 0.000 2.807 32 R HA 0.491 4.831 4.340 -0.000 0.000 0.276 32 R C -2.590 173.732 176.300 0.036 0.000 0.979 32 R CA -1.957 54.158 56.100 0.025 0.000 0.928 32 R CB 2.051 32.363 30.300 0.020 0.000 1.191 32 R HN -0.030 nan 8.270 nan 0.000 0.471 33 P HA 0.119 nan 4.420 nan 0.000 0.269 33 P C -0.726 176.613 177.300 0.065 0.000 1.215 33 P CA 0.252 63.389 63.100 0.062 0.000 0.780 33 P CB 0.901 32.632 31.700 0.050 0.000 0.898 34 I N 1.373 122.007 120.570 0.107 0.000 2.499 34 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 34 I C -0.015 176.207 176.117 0.174 0.000 1.048 34 I CA -0.622 60.734 61.300 0.093 0.000 1.062 34 I CB 2.417 40.439 38.000 0.038 0.000 1.238 34 I HN 0.304 nan 8.210 nan 0.000 0.426 35 Q N 5.430 125.294 119.800 0.107 0.000 2.330 35 Q HA 0.635 4.975 4.340 -0.000 0.000 0.269 35 Q C -1.798 174.254 176.000 0.086 0.000 1.022 35 Q CA -0.626 55.251 55.803 0.122 0.000 0.796 35 Q CB 2.353 31.133 28.738 0.071 0.000 1.271 35 Q HN 0.521 nan 8.270 nan 0.000 0.450 36 V N 3.031 123.039 119.914 0.157 0.000 2.459 36 V HA 0.657 4.777 4.120 -0.000 0.000 0.295 36 V C 0.628 176.821 176.094 0.165 0.000 1.029 36 V CA -0.552 61.819 62.300 0.118 0.000 0.874 36 V CB 1.520 33.481 31.823 0.229 0.000 0.985 36 V HN 0.888 nan 8.190 nan 0.000 0.438 37 G N 1.955 110.862 108.800 0.178 0.000 2.537 37 G HA2 0.376 4.336 3.960 -0.000 0.000 0.273 37 G HA3 0.376 4.336 3.960 -0.000 0.000 0.273 37 G C 1.133 176.203 174.900 0.282 0.000 1.189 37 G CA 0.312 45.551 45.100 0.233 0.000 0.881 37 G HN 0.928 nan 8.290 nan 0.000 0.535 38 S N -0.189 115.666 115.700 0.258 0.000 2.370 38 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 38 S C 1.583 176.284 174.600 0.167 0.000 1.033 38 S CA 1.777 60.103 58.200 0.209 0.000 1.011 38 S CB -0.385 62.964 63.200 0.247 0.000 0.852 38 S HN 0.621 nan 8.310 nan 0.000 0.457 39 H N -0.846 118.399 119.070 0.293 0.000 2.520 39 H HA 0.407 4.963 4.556 -0.000 0.000 0.284 39 H C -0.399 175.241 175.328 0.520 0.000 1.037 39 H CA -0.666 55.612 56.048 0.383 0.000 1.168 39 H CB -0.256 29.695 29.762 0.315 0.000 1.497 39 H HN 0.530 nan 8.280 nan 0.000 0.547 40 Y N 1.609 122.172 120.300 0.437 0.000 2.359 40 Y HA 0.022 4.572 4.550 -0.000 0.000 0.330 40 Y C 0.679 176.727 175.900 0.247 0.000 1.143 40 Y CA -0.474 57.894 58.100 0.446 0.000 1.318 40 Y CB 0.243 38.919 38.460 0.359 0.000 1.234 40 Y HN 0.282 nan 8.280 nan 0.000 0.522 41 H N 7.430 126.146 119.070 -0.589 0.000 3.215 41 H HA -0.083 4.473 4.556 -0.000 0.000 0.253 41 H C 0.572 175.859 175.328 -0.068 0.000 1.102 41 H CA 0.053 55.804 56.048 -0.494 0.000 1.482 41 H CB 0.092 29.167 29.762 -1.144 0.000 1.542 41 H HN 0.951 nan 8.280 nan 0.000 0.498 42 F N 4.449 124.331 119.950 -0.114 0.000 2.115 42 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 42 F C 2.395 178.178 175.800 -0.028 0.000 1.092 42 F CA 1.733 59.710 58.000 -0.038 0.000 1.245 42 F CB -0.369 38.566 39.000 -0.108 0.000 0.995 42 F HN 0.725 nan 8.300 nan 0.000 0.481 43 A N -0.841 121.808 122.820 -0.285 0.000 2.178 43 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 43 A C 1.687 179.113 177.584 -0.262 0.000 1.157 43 A CA 1.664 53.545 52.037 -0.259 0.000 0.689 43 A CB -0.641 18.133 19.000 -0.378 0.000 0.787 43 A HN 0.567 nan 8.150 nan 0.000 0.465 44 E N -0.063 119.979 120.200 -0.263 0.000 2.569 44 E HA 0.192 4.542 4.350 -0.000 0.000 0.205 44 E C 0.205 176.942 176.600 0.228 0.000 1.006 44 E CA -0.181 56.221 56.400 0.004 0.000 0.985 44 E CB 0.499 30.247 29.700 0.081 0.000 1.060 44 E HN 0.554 nan 8.360 nan 0.000 0.460 45 V N -0.824 119.155 119.914 0.109 0.000 3.546 45 V HA 0.110 4.230 4.120 -0.000 0.000 0.296 45 V C 0.734 176.794 176.094 -0.057 0.000 1.082 45 V CA -1.102 61.179 62.300 -0.032 0.000 1.086 45 V CB 0.479 32.078 31.823 -0.373 0.000 1.174 45 V HN 0.101 nan 8.190 nan 0.000 0.464 46 N N 1.897 120.528 118.700 -0.114 0.000 2.301 46 N HA 0.025 4.764 4.740 -0.000 0.000 0.267 46 N C -1.672 173.788 175.510 -0.083 0.000 1.304 46 N CA -0.763 52.241 53.050 -0.077 0.000 0.851 46 N CB 0.904 39.338 38.487 -0.089 0.000 1.070 46 N HN 0.507 nan 8.380 nan 0.000 0.483 47 P HA -0.095 nan 4.420 nan 0.000 0.222 47 P C 0.547 177.789 177.300 -0.096 0.000 1.142 47 P CA 1.061 64.105 63.100 -0.093 0.000 0.788 47 P CB 0.159 31.819 31.700 -0.066 0.000 0.767 48 A N -1.106 121.674 122.820 -0.065 0.000 2.066 48 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 48 A C 1.066 178.629 177.584 -0.034 0.000 1.157 48 A CA 0.492 52.508 52.037 -0.035 0.000 0.670 48 A CB -0.904 18.093 19.000 -0.005 0.000 0.804 48 A HN 0.141 nan 8.150 nan 0.000 0.453 49 L N 0.987 122.165 121.223 -0.074 0.000 2.315 49 L HA 0.173 4.513 4.340 -0.000 0.000 0.283 49 L C 0.391 177.265 176.870 0.006 0.000 1.089 49 L CA -0.160 54.645 54.840 -0.059 0.000 0.833 49 L CB 0.780 42.733 42.059 -0.177 0.000 1.170 49 L HN 0.213 nan 8.230 nan 0.000 0.442 50 K N 5.644 126.052 120.400 0.014 0.000 2.211 50 K HA 0.570 4.890 4.320 -0.000 0.000 0.275 50 K C -1.048 175.636 176.600 0.140 0.000 1.024 50 K CA -0.352 55.881 56.287 -0.090 0.000 0.887 50 K CB 0.790 33.094 32.500 -0.326 0.000 1.084 50 K HN 0.428 nan 8.250 nan 0.000 0.463 51 F N -0.081 119.809 119.950 -0.101 0.000 2.926 51 F HA 0.221 4.748 4.527 -0.000 0.000 0.321 51 F C -1.239 174.531 175.800 -0.050 0.000 1.168 51 F CA -1.424 56.549 58.000 -0.045 0.000 0.890 51 F CB 0.497 39.503 39.000 0.009 0.000 1.357 51 F HN 0.279 nan 8.300 nan 0.000 0.468 52 D N 1.651 122.133 120.400 0.136 0.000 2.455 52 D HA 0.199 4.839 4.640 -0.000 0.000 0.234 52 D C 1.083 177.373 176.300 -0.017 0.000 1.224 52 D CA -0.021 53.982 54.000 0.004 0.000 0.999 52 D CB 0.555 41.390 40.800 0.059 0.000 1.072 52 D HN 0.487 nan 8.370 nan 0.000 0.514 53 R N 2.537 122.829 120.500 -0.346 0.000 2.152 53 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 53 R C 1.793 178.057 176.300 -0.061 0.000 1.117 53 R CA 0.626 56.539 56.100 -0.313 0.000 0.981 53 R CB -0.471 29.571 30.300 -0.430 0.000 0.870 53 R HN 0.577 nan 8.270 nan 0.000 0.451 54 Q N 0.863 120.631 119.800 -0.053 0.000 2.124 54 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 54 Q C 2.035 178.054 176.000 0.031 0.000 0.977 54 Q CA 1.654 57.454 55.803 -0.006 0.000 0.850 54 Q CB 0.113 28.840 28.738 -0.018 0.000 0.901 54 Q HN 0.206 nan 8.270 nan 0.000 0.429 55 Q N -0.114 119.700 119.800 0.024 0.000 2.172 55 Q HA 0.009 4.349 4.340 -0.000 0.000 0.200 55 Q C 1.324 177.290 176.000 -0.058 0.000 0.964 55 Q CA 1.487 57.279 55.803 -0.019 0.000 0.855 55 Q CB -0.229 28.483 28.738 -0.044 0.000 0.918 55 Q HN 0.387 nan 8.270 nan 0.000 0.444 56 A N -0.126 122.737 122.820 0.073 0.000 2.276 56 A HA 0.505 4.825 4.320 -0.000 0.000 0.212 56 A C 0.731 178.462 177.584 0.244 0.000 1.230 56 A CA 0.406 52.523 52.037 0.133 0.000 0.844 56 A CB -0.770 18.483 19.000 0.421 0.000 0.860 56 A HN 0.397 nan 8.150 nan 0.000 0.486 57 A N -0.269 122.701 122.820 0.251 0.000 2.484 57 A HA 0.461 4.781 4.320 -0.000 0.000 0.268 57 A C 1.493 179.310 177.584 0.387 0.000 1.114 57 A CA 0.490 52.711 52.037 0.307 0.000 0.780 57 A CB -0.912 18.209 19.000 0.202 0.000 1.061 57 A HN 1.900 nan 8.150 nan 0.000 0.505 58 G N 1.136 110.199 108.800 0.437 0.000 2.136 58 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 58 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 58 G C -0.202 174.514 174.900 -0.307 0.000 0.989 58 G CA 0.630 45.802 45.100 0.119 0.000 0.682 58 G HN 0.771 nan 8.290 nan 0.000 0.522 59 Y N -0.242 119.907 120.300 -0.252 0.000 2.587 59 Y HA 0.808 5.358 4.550 -0.000 0.000 0.337 59 Y C 0.789 176.341 175.900 -0.580 0.000 1.065 59 Y CA -0.646 57.197 58.100 -0.429 0.000 1.126 59 Y CB 1.565 39.904 38.460 -0.201 0.000 1.279 59 Y HN 0.494 nan 8.280 nan 0.000 0.489 60 R N 0.240 120.526 120.500 -0.357 0.000 2.817 60 R HA 0.675 5.015 4.340 -0.000 0.000 0.268 60 R C -1.965 174.228 176.300 -0.177 0.000 1.027 60 R CA -1.069 54.889 56.100 -0.236 0.000 0.928 60 R CB 1.004 31.138 30.300 -0.277 0.000 1.228 60 R HN 0.573 nan 8.270 nan 0.000 0.469 61 L N 1.738 122.882 121.223 -0.131 0.000 2.455 61 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 61 L C 0.434 177.227 176.870 -0.128 0.000 1.174 61 L CA -0.237 54.499 54.840 -0.172 0.000 0.869 61 L CB 0.317 42.325 42.059 -0.086 0.000 1.130 61 L HN 0.643 nan 8.230 nan 0.000 0.474 62 N N 5.765 124.390 118.700 -0.125 0.000 3.245 62 N HA 0.217 4.957 4.740 -0.000 0.000 0.296 62 N C -0.793 174.683 175.510 -0.057 0.000 1.254 62 N CA -0.121 52.881 53.050 -0.081 0.000 1.190 62 N CB -0.339 38.106 38.487 -0.070 0.000 1.460 62 N HN 0.495 nan 8.380 nan 0.000 0.538 63 I N -2.309 118.237 120.570 -0.040 0.000 2.934 63 I HA 0.685 4.855 4.170 -0.000 0.000 0.306 63 I C -2.436 173.695 176.117 0.024 0.000 1.110 63 I CA -2.605 58.689 61.300 -0.011 0.000 1.019 63 I CB 1.994 39.990 38.000 -0.006 0.000 1.227 63 I HN -0.082 nan 8.210 nan 0.000 0.434 64 P HA 0.043 nan 4.420 nan 0.000 0.265 64 P C -0.123 177.239 177.300 0.104 0.000 1.193 64 P CA 0.046 63.183 63.100 0.061 0.000 0.765 64 P CB 0.530 32.257 31.700 0.045 0.000 0.823 65 A N 2.964 125.875 122.820 0.151 0.000 2.584 65 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 65 A C 1.578 179.248 177.584 0.142 0.000 1.043 65 A CA 0.900 53.071 52.037 0.223 0.000 0.756 65 A CB -1.362 17.759 19.000 0.202 0.000 0.963 65 A HN 0.951 nan 8.150 nan 0.000 0.511 66 G N 1.611 110.507 108.800 0.161 0.000 2.194 66 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.236 66 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.236 66 G C 0.617 175.576 174.900 0.099 0.000 0.987 66 G CA 1.030 46.196 45.100 0.111 0.000 0.635 66 G HN 2.103 nan 8.290 nan 0.000 0.520 67 T N -1.725 112.888 114.554 0.100 0.000 2.884 67 T HA 0.951 5.301 4.350 -0.000 0.000 0.277 67 T C 0.186 174.936 174.700 0.083 0.000 0.976 67 T CA 0.568 62.712 62.100 0.072 0.000 0.956 67 T CB 2.269 71.167 68.868 0.049 0.000 1.113 67 T HN 1.921 nan 8.240 nan 0.000 0.554 68 A N -0.245 122.609 122.820 0.057 0.000 2.593 68 A HA 0.726 5.046 4.320 -0.000 0.000 0.290 68 A C -1.352 176.243 177.584 0.018 0.000 1.126 68 A CA -0.842 51.233 52.037 0.063 0.000 0.695 68 A CB 1.515 20.559 19.000 0.073 0.000 1.290 68 A HN 0.895 nan 8.150 nan 0.000 0.414 69 V N 1.134 121.062 119.914 0.023 0.000 2.444 69 V HA 0.558 4.678 4.120 -0.000 0.000 0.294 69 V C 0.121 176.146 176.094 -0.114 0.000 1.022 69 V CA -0.514 61.728 62.300 -0.096 0.000 0.850 69 V CB 1.431 33.181 31.823 -0.123 0.000 0.992 69 V HN 0.928 nan 8.190 nan 0.000 0.426 70 R N 3.740 124.118 120.500 -0.203 0.000 2.428 70 R HA 0.638 4.978 4.340 -0.000 0.000 0.294 70 R C -1.727 174.397 176.300 -0.293 0.000 1.000 70 R CA -0.401 55.635 56.100 -0.107 0.000 0.960 70 R CB 1.033 31.304 30.300 -0.048 0.000 1.076 70 R HN 0.506 nan 8.270 nan 0.000 0.475 71 F N 2.808 122.765 119.950 0.012 0.000 2.500 71 F HA 0.298 4.825 4.527 -0.000 0.000 0.349 71 F C 0.074 175.880 175.800 0.010 0.000 1.127 71 F CA -0.823 57.186 58.000 0.015 0.000 0.998 71 F CB 1.556 40.571 39.000 0.024 0.000 1.237 71 F HN 0.355 nan 8.300 nan 0.000 0.439 72 E N 3.248 123.527 120.200 0.133 0.000 2.374 72 E HA 0.213 4.563 4.350 -0.000 0.000 0.260 72 E C -2.394 174.262 176.600 0.093 0.000 1.101 72 E CA -2.035 54.416 56.400 0.085 0.000 0.907 72 E CB 0.346 30.069 29.700 0.039 0.000 1.014 72 E HN 0.201 nan 8.360 nan 0.000 0.427 73 P HA -0.024 nan 4.420 nan 0.000 0.261 73 P C 0.587 177.902 177.300 0.024 0.000 1.183 73 P CA 1.275 64.399 63.100 0.041 0.000 0.761 73 P CB 0.249 31.963 31.700 0.023 0.000 0.785 74 G N 1.840 110.644 108.800 0.007 0.000 2.179 74 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 74 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 74 G C 0.292 175.198 174.900 0.010 0.000 0.977 74 G CA -0.095 44.984 45.100 -0.035 0.000 0.641 74 G HN 0.630 nan 8.290 nan 0.000 0.533 75 Q N 0.395 120.238 119.800 0.073 0.000 2.352 75 Q HA 0.523 4.863 4.340 -0.000 0.000 0.260 75 Q C 0.081 176.180 176.000 0.166 0.000 0.976 75 Q CA 0.103 55.971 55.803 0.108 0.000 0.881 75 Q CB 0.408 29.223 28.738 0.129 0.000 1.235 75 Q HN 0.383 nan 8.270 nan 0.000 0.419 76 K N 3.031 123.507 120.400 0.128 0.000 2.397 76 K HA 0.514 4.834 4.320 -0.000 0.000 0.253 76 K C -1.560 175.115 176.600 0.125 0.000 0.932 76 K CA -0.720 55.654 56.287 0.145 0.000 0.795 76 K CB 1.107 33.661 32.500 0.090 0.000 1.159 76 K HN 0.775 nan 8.250 nan 0.000 0.424 77 R N 1.236 121.835 120.500 0.165 0.000 2.664 77 R HA 0.251 4.591 4.340 -0.000 0.000 0.266 77 R C -1.655 174.702 176.300 0.095 0.000 1.046 77 R CA -1.079 55.075 56.100 0.091 0.000 0.885 77 R CB 1.200 31.508 30.300 0.013 0.000 1.254 77 R HN 0.510 nan 8.270 nan 0.000 0.465 78 E N 2.296 122.513 120.200 0.029 0.000 2.174 78 E HA 0.394 4.744 4.350 -0.000 0.000 0.282 78 E C -0.612 175.965 176.600 -0.039 0.000 0.992 78 E CA -0.902 55.498 56.400 0.001 0.000 0.803 78 E CB 1.621 31.312 29.700 -0.014 0.000 1.090 78 E HN 0.496 nan 8.360 nan 0.000 0.396 79 V N 1.033 120.901 119.914 -0.077 0.000 2.919 79 V HA 0.582 4.702 4.120 -0.000 0.000 0.316 79 V C -0.472 175.503 176.094 -0.198 0.000 1.077 79 V CA -0.960 61.252 62.300 -0.147 0.000 0.977 79 V CB 1.739 33.442 31.823 -0.200 0.000 1.039 79 V HN 0.794 nan 8.190 nan 0.000 0.441 80 E N 1.602 121.685 120.200 -0.195 0.000 2.166 80 E HA 0.605 4.955 4.350 -0.000 0.000 0.275 80 E C -1.749 174.716 176.600 -0.225 0.000 0.941 80 E CA -0.775 55.517 56.400 -0.181 0.000 0.784 80 E CB 1.724 31.356 29.700 -0.114 0.000 1.115 80 E HN 0.649 nan 8.360 nan 0.000 0.399 81 L N 3.707 124.794 121.223 -0.226 0.000 2.330 81 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 81 L C -0.634 176.257 176.870 0.035 0.000 1.013 81 L CA -0.894 53.839 54.840 -0.178 0.000 0.816 81 L CB 1.685 43.576 42.059 -0.280 0.000 1.287 81 L HN 0.419 nan 8.230 nan 0.000 0.435 82 V N 1.404 121.369 119.914 0.085 0.000 2.735 82 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 82 V C -0.319 175.725 176.094 -0.083 0.000 1.061 82 V CA -0.724 61.618 62.300 0.069 0.000 0.913 82 V CB 1.994 33.801 31.823 -0.027 0.000 1.005 82 V HN 0.925 nan 8.190 nan 0.000 0.428 83 A N 5.375 128.004 122.820 -0.319 0.000 2.425 83 A HA 0.626 4.946 4.320 -0.000 0.000 0.249 83 A C -0.322 177.099 177.584 -0.271 0.000 1.084 83 A CA -0.150 51.467 52.037 -0.701 0.000 0.781 83 A CB -0.031 18.516 19.000 -0.755 0.000 1.019 83 A HN 0.661 nan 8.150 nan 0.000 0.490 84 F N 0.639 120.436 119.950 -0.254 0.000 2.545 84 F HA 0.375 4.902 4.527 -0.000 0.000 0.348 84 F C 1.027 176.764 175.800 -0.104 0.000 1.163 84 F CA 0.681 58.606 58.000 -0.125 0.000 1.331 84 F CB 0.536 39.476 39.000 -0.100 0.000 1.138 84 F HN 0.776 nan 8.300 nan 0.000 0.602 85 A N 1.150 124.068 122.820 0.162 0.000 3.837 85 A HA 0.855 5.175 4.320 -0.000 0.000 0.167 85 A C 0.857 178.444 177.584 0.005 0.000 0.997 85 A CA -0.092 51.977 52.037 0.053 0.000 0.865 85 A CB -0.097 18.925 19.000 0.035 0.000 1.484 85 A HN 1.439 nan 8.150 nan 0.000 0.688 86 G N -0.786 107.987 108.800 -0.045 0.000 2.561 86 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.289 86 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.289 86 G C 0.547 175.370 174.900 -0.127 0.000 1.169 86 G CA 1.174 46.184 45.100 -0.149 0.000 0.980 86 G HN 1.132 nan 8.290 nan 0.000 0.550 87 H N 1.486 120.555 119.070 -0.002 0.000 2.551 87 H HA 0.332 4.888 4.556 -0.000 0.000 0.266 87 H C 1.259 176.590 175.328 0.004 0.000 0.964 87 H CA 0.232 56.285 56.048 0.007 0.000 1.180 87 H CB 0.174 29.948 29.762 0.020 0.000 1.408 87 H HN 0.512 nan 8.280 nan 0.000 0.563 88 R N 0.057 120.609 120.500 0.086 0.000 3.267 88 R HA -0.143 4.197 4.340 -0.000 0.000 0.254 88 R C -0.973 175.344 176.300 0.029 0.000 0.993 88 R CA 0.298 56.428 56.100 0.051 0.000 0.670 88 R CB -1.662 28.672 30.300 0.056 0.000 1.125 88 R HN 0.316 nan 8.270 nan 0.000 0.434 89 A N 0.433 123.267 122.820 0.024 0.000 2.319 89 A HA 0.605 4.925 4.320 -0.000 0.000 0.310 89 A C 0.029 177.568 177.584 -0.074 0.000 1.152 89 A CA -0.526 51.512 52.037 0.003 0.000 0.783 89 A CB 1.524 20.644 19.000 0.201 0.000 1.184 89 A HN 0.070 nan 8.150 nan 0.000 0.474 90 V N 3.023 122.784 119.914 -0.255 0.000 2.370 90 V HA 0.525 4.645 4.120 -0.000 0.000 0.279 90 V C -0.982 174.912 176.094 -0.334 0.000 1.029 90 V CA -0.037 62.139 62.300 -0.208 0.000 0.870 90 V CB 0.343 31.978 31.823 -0.314 0.000 0.984 90 V HN 0.702 nan 8.190 nan 0.000 0.451 91 F N 2.980 122.977 119.950 0.078 0.000 2.547 91 F HA 0.842 5.369 4.527 -0.000 0.000 0.316 91 F C 0.738 176.488 175.800 -0.084 0.000 1.121 91 F CA 0.519 58.528 58.000 0.016 0.000 0.911 91 F CB 2.118 41.095 39.000 -0.038 0.000 1.179 91 F HN 0.845 nan 8.300 nan 0.000 0.443 92 G N 1.980 110.839 108.800 0.099 0.000 2.445 92 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.212 92 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.212 92 G C -0.116 174.769 174.900 -0.024 0.000 1.217 92 G CA -0.175 44.848 45.100 -0.128 0.000 1.002 92 G HN 0.849 nan 8.290 nan 0.000 0.574 93 F N -1.351 118.611 119.950 0.020 0.000 2.208 93 F HA -0.274 4.253 4.527 -0.000 0.000 0.342 93 F C 2.213 178.069 175.800 0.094 0.000 1.315 93 F CA 2.233 60.239 58.000 0.009 0.000 1.018 93 F CB -1.133 37.798 39.000 -0.115 0.000 3.928 93 F HN 0.575 nan 8.300 nan 0.000 0.148 94 R N 1.422 122.120 120.500 0.329 0.000 2.393 94 R HA 0.413 4.753 4.340 -0.000 0.000 0.244 94 R C 1.103 177.490 176.300 0.144 0.000 0.920 94 R CA 0.576 56.796 56.100 0.199 0.000 1.076 94 R CB 0.337 30.740 30.300 0.172 0.000 1.119 94 R HN 0.937 nan 8.270 nan 0.000 0.524 95 G N 1.775 110.671 108.800 0.161 0.000 2.221 95 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 95 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 95 G C 0.453 175.403 174.900 0.084 0.000 1.041 95 G CA 0.460 45.626 45.100 0.110 0.000 0.807 95 G HN 0.459 nan 8.290 nan 0.000 0.502 96 E N -1.346 118.916 120.200 0.103 0.000 2.230 96 E HA 0.155 4.505 4.350 -0.000 0.000 0.192 96 E C 2.414 179.040 176.600 0.044 0.000 0.987 96 E CA 1.032 57.475 56.400 0.070 0.000 0.841 96 E CB 0.337 30.084 29.700 0.079 0.000 0.783 96 E HN 0.698 nan 8.360 nan 0.000 0.481 97 V N -0.822 119.110 119.914 0.029 0.000 2.840 97 V HA 0.027 4.147 4.120 -0.000 0.000 0.234 97 V C 0.310 176.312 176.094 -0.154 0.000 1.159 97 V CA 0.173 62.443 62.300 -0.050 0.000 1.194 97 V CB 0.399 32.186 31.823 -0.061 0.000 0.971 97 V HN 0.168 nan 8.190 nan 0.000 0.494 98 M N 1.084 120.532 119.600 -0.252 0.000 2.253 98 M HA -0.092 4.388 4.480 -0.000 0.000 0.195 98 M C 0.291 176.124 176.300 -0.780 0.000 0.512 98 M CA 1.296 56.317 55.300 -0.464 0.000 0.442 98 M CB -2.829 29.722 32.600 -0.081 0.000 1.189 98 M HN 1.008 nan 8.290 nan 0.000 0.923 99 G N -0.566 107.630 108.800 -1.007 0.000 2.321 99 G HA2 0.533 4.493 3.960 -0.000 0.000 0.296 99 G HA3 0.533 4.493 3.960 -0.000 0.000 0.296 99 G C -3.344 171.329 174.900 -0.379 0.000 1.287 99 G CA -0.787 43.934 45.100 -0.632 0.000 0.846 99 G HN 0.115 nan 8.290 nan 0.000 0.508 100 P HA 0.531 nan 4.420 nan 0.000 0.272 100 P C -0.121 177.140 177.300 -0.065 0.000 1.223 100 P CA 0.420 63.479 63.100 -0.068 0.000 0.784 100 P CB 1.882 33.572 31.700 -0.015 0.000 0.923 101 L N 0.000 121.204 121.223 -0.032 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 101 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502