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 1mjq_1_H DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 E N 0.017 120.239 120.200 0.036 0.000 2.433 2 E HA 0.711 5.060 4.350 -0.003 0.000 0.273 2 E C -1.039 175.648 176.600 0.144 0.000 0.950 2 E CA -0.564 55.882 56.400 0.077 0.000 0.796 2 E CB 0.856 30.579 29.700 0.037 0.000 1.330 2 E HN 0.981 nan 8.360 nan 0.000 0.455 3 W N 1.068 122.340 121.300 -0.047 0.000 2.606 3 W HA 0.472 5.131 4.660 -0.002 0.000 0.332 3 W C 1.156 177.641 176.519 -0.056 0.000 1.052 3 W CA -0.772 56.541 57.345 -0.053 0.000 1.223 3 W CB 1.980 31.419 29.460 -0.034 0.000 1.383 3 W HN 0.628 nan 8.180 nan 0.000 0.524 4 S N 3.240 118.763 115.700 -0.295 0.000 2.447 4 S HA 0.064 4.532 4.470 -0.003 0.000 0.233 4 S C 1.580 175.668 174.600 -0.853 0.000 1.006 4 S CA 1.449 59.393 58.200 -0.427 0.000 0.957 4 S CB -0.685 62.389 63.200 -0.209 0.000 0.773 4 S HN 1.886 nan 8.310 nan 0.000 0.507 5 G N 0.378 107.998 108.800 -1.967 0.000 2.143 5 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.249 5 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.249 5 G C -0.003 174.109 174.900 -1.313 0.000 0.981 5 G CA 0.329 44.138 45.100 -2.152 0.000 0.665 5 G HN 0.602 nan 8.290 nan 0.000 0.528 6 E N -0.053 119.731 120.200 -0.693 0.000 2.368 6 E HA 0.372 4.720 4.350 -0.003 0.000 0.283 6 E C 0.435 177.315 176.600 0.465 0.000 1.476 6 E CA -1.072 55.274 56.400 -0.091 0.000 1.786 6 E CB -0.259 29.564 29.700 0.204 0.000 1.518 6 E HN 0.474 nan 8.360 nan 0.000 0.456 7 Y N 0.975 121.501 120.300 0.375 0.000 3.121 7 Y HA -0.216 4.331 4.550 -0.004 0.000 0.357 7 Y C -0.319 175.948 175.900 0.612 0.000 1.250 7 Y CA 0.918 59.393 58.100 0.625 0.000 1.594 7 Y CB 0.233 38.954 38.460 0.436 0.000 1.145 7 Y HN 0.214 nan 8.280 nan 0.000 0.604 8 I N 6.312 126.719 120.570 -0.272 0.000 2.436 8 I HA 0.132 4.300 4.170 -0.003 0.000 0.289 8 I C -0.294 175.386 176.117 -0.728 0.000 1.010 8 I CA -0.798 60.368 61.300 -0.222 0.000 1.098 8 I CB 1.705 39.665 38.000 -0.067 0.000 1.266 8 I HN 0.598 nan 8.210 nan 0.000 0.434 9 S N 7.501 122.969 115.700 -0.386 0.000 2.510 9 S HA 0.292 4.760 4.470 -0.003 0.000 0.279 9 S C -1.719 172.668 174.600 -0.355 0.000 1.284 9 S CA -0.973 57.014 58.200 -0.355 0.000 1.059 9 S CB 0.755 64.016 63.200 0.101 0.000 0.901 9 S HN 0.403 nan 8.310 nan 0.000 0.491 10 P HA 0.193 nan 4.420 nan 0.000 0.253 10 P C -1.051 175.896 177.300 -0.589 0.000 1.260 10 P CA 0.370 63.096 63.100 -0.624 0.000 0.800 10 P CB -0.154 31.074 31.700 -0.786 0.000 1.162 11 Y N -0.385 119.887 120.300 -0.046 0.000 2.630 11 Y HA 0.724 5.272 4.550 -0.003 0.000 0.337 11 Y C 0.270 176.194 175.900 0.041 0.000 1.051 11 Y CA -2.078 56.011 58.100 -0.018 0.000 1.121 11 Y CB 0.735 39.169 38.460 -0.042 0.000 1.299 11 Y HN -0.276 nan 8.280 nan 0.000 0.498 12 A N 0.190 123.146 122.820 0.226 0.000 2.331 12 A HA 0.555 4.873 4.320 -0.003 0.000 0.320 12 A C -0.915 176.757 177.584 0.148 0.000 1.138 12 A CA -0.998 51.123 52.037 0.141 0.000 0.790 12 A CB 0.171 19.210 19.000 0.065 0.000 1.206 12 A HN 0.801 nan 8.150 nan 0.000 0.470 13 E N 1.896 122.185 120.200 0.148 0.000 2.606 13 E HA -0.006 4.342 4.350 -0.003 0.000 0.248 13 E C -0.112 176.564 176.600 0.126 0.000 1.005 13 E CA 0.580 57.070 56.400 0.150 0.000 0.946 13 E CB -0.054 29.716 29.700 0.117 0.000 0.928 13 E HN 0.727 nan 8.360 nan 0.000 0.494 14 H N 1.526 120.645 119.070 0.081 0.000 2.929 14 H HA 0.103 4.657 4.556 -0.003 0.000 0.358 14 H C 1.576 176.931 175.328 0.044 0.000 1.111 14 H CA 1.806 57.889 56.048 0.059 0.000 1.409 14 H CB 0.550 30.340 29.762 0.048 0.000 1.373 14 H HN 0.695 nan 8.280 nan 0.000 0.610 15 G N 2.557 111.473 108.800 0.193 0.000 2.383 15 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.229 15 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.229 15 G C 0.728 175.657 174.900 0.048 0.000 1.089 15 G CA 0.511 45.711 45.100 0.166 0.000 0.640 15 G HN 0.607 nan 8.290 nan 0.000 0.510 16 K N 0.586 121.000 120.400 0.023 0.000 2.498 16 K HA 0.440 4.758 4.320 -0.003 0.000 0.207 16 K C 1.599 178.186 176.600 -0.022 0.000 1.033 16 K CA -0.033 56.259 56.287 0.007 0.000 1.138 16 K CB 0.675 33.190 32.500 0.024 0.000 0.860 16 K HN 0.271 nan 8.250 nan 0.000 0.490 17 K N 0.659 121.014 120.400 -0.076 0.000 2.103 17 K HA -0.082 4.236 4.320 -0.003 0.000 0.204 17 K C 2.021 178.587 176.600 -0.055 0.000 1.052 17 K CA 1.509 57.741 56.287 -0.092 0.000 0.945 17 K CB 0.087 32.466 32.500 -0.202 0.000 0.722 17 K HN 0.176 nan 8.250 nan 0.000 0.443 18 S N 0.642 116.314 115.700 -0.046 0.000 2.555 18 S HA -0.062 4.406 4.470 -0.003 0.000 0.230 18 S C 1.317 175.907 174.600 -0.016 0.000 0.978 18 S CA 0.800 58.985 58.200 -0.026 0.000 0.934 18 S CB -0.026 63.164 63.200 -0.016 0.000 0.766 18 S HN 0.252 nan 8.310 nan 0.000 0.533 19 E N 0.649 120.841 120.200 -0.014 0.000 2.206 19 E HA 0.039 4.387 4.350 -0.003 0.000 0.195 19 E C 1.259 177.855 176.600 -0.007 0.000 0.935 19 E CA 0.413 56.808 56.400 -0.007 0.000 0.875 19 E CB -0.021 29.678 29.700 -0.001 0.000 0.841 19 E HN 0.757 nan 8.360 nan 0.000 0.477 20 Q N 0.759 120.555 119.800 -0.007 0.000 2.189 20 Q HA 0.295 4.633 4.340 -0.003 0.000 0.221 20 Q C -0.239 175.757 176.000 -0.007 0.000 0.848 20 Q CA -0.067 55.735 55.803 -0.002 0.000 1.007 20 Q CB 1.499 30.243 28.738 0.010 0.000 1.116 20 Q HN -0.110 nan 8.270 nan 0.000 0.481 21 V N 0.811 120.716 119.914 -0.015 0.000 2.876 21 V HA 0.506 4.624 4.120 -0.003 0.000 0.312 21 V C -1.122 174.959 176.094 -0.021 0.000 1.085 21 V CA -0.794 61.495 62.300 -0.018 0.000 0.945 21 V CB 2.629 34.438 31.823 -0.022 0.000 1.017 21 V HN 0.125 nan 8.190 nan 0.000 0.428 22 K N 3.181 123.566 120.400 -0.024 0.000 2.469 22 K HA 0.587 4.905 4.320 -0.003 0.000 0.254 22 K C -1.095 175.488 176.600 -0.028 0.000 0.939 22 K CA -0.789 55.482 56.287 -0.026 0.000 0.812 22 K CB 1.819 34.300 32.500 -0.030 0.000 1.301 22 K HN 0.545 nan 8.250 nan 0.000 0.433 23 K N 4.530 124.915 120.400 -0.025 0.000 2.172 23 K HA 0.426 4.744 4.320 -0.003 0.000 0.276 23 K C -0.043 176.539 176.600 -0.030 0.000 1.013 23 K CA -0.622 55.651 56.287 -0.024 0.000 0.913 23 K CB 0.907 33.397 32.500 -0.017 0.000 1.055 23 K HN 0.625 nan 8.250 nan 0.000 0.461 24 I N -2.123 118.426 120.570 -0.035 0.000 3.042 24 I HA 0.422 4.590 4.170 -0.003 0.000 0.310 24 I C -0.539 175.556 176.117 -0.036 0.000 1.117 24 I CA -0.891 60.384 61.300 -0.041 0.000 1.003 24 I CB 2.314 40.279 38.000 -0.059 0.000 1.228 24 I HN 0.203 nan 8.210 nan 0.000 0.443 25 T N 2.945 117.478 114.554 -0.035 0.000 2.799 25 T HA 0.562 4.910 4.350 -0.003 0.000 0.286 25 T C -0.380 174.299 174.700 -0.036 0.000 0.973 25 T CA -0.394 61.688 62.100 -0.030 0.000 1.035 25 T CB 1.474 70.327 68.868 -0.024 0.000 0.932 25 T HN 0.398 nan 8.240 nan 0.000 0.469 26 V N 3.157 123.052 119.914 -0.032 0.000 2.444 26 V HA 0.360 4.478 4.120 -0.003 0.000 0.294 26 V C 0.165 176.245 176.094 -0.024 0.000 1.022 26 V CA -0.772 61.507 62.300 -0.035 0.000 0.850 26 V CB 2.009 33.808 31.823 -0.039 0.000 0.992 26 V HN 0.921 nan 8.190 nan 0.000 0.426 27 S N 5.492 121.178 115.700 -0.024 0.000 2.499 27 S HA 0.655 5.123 4.470 -0.003 0.000 0.275 27 S C -0.381 174.211 174.600 -0.013 0.000 1.257 27 S CA -0.140 58.050 58.200 -0.016 0.000 1.050 27 S CB 0.343 63.534 63.200 -0.016 0.000 0.937 27 S HN 0.645 nan 8.310 nan 0.000 0.490 28 I N 5.003 125.568 120.570 -0.008 0.000 2.607 28 I HA 0.455 4.623 4.170 -0.003 0.000 0.290 28 I C -2.627 173.489 176.117 -0.001 0.000 1.129 28 I CA -2.504 58.793 61.300 -0.004 0.000 1.042 28 I CB 2.063 40.061 38.000 -0.003 0.000 1.242 28 I HN 0.396 nan 8.210 nan 0.000 0.421 29 P HA 0.224 nan 4.420 nan 0.000 0.268 29 P C 0.711 178.013 177.300 0.003 0.000 1.205 29 P CA -0.291 62.810 63.100 0.002 0.000 0.771 29 P CB 0.872 32.574 31.700 0.004 0.000 0.858 30 L N 1.728 122.952 121.223 0.003 0.000 1.997 30 L HA -0.275 4.063 4.340 -0.003 0.000 0.216 30 L C 2.287 179.160 176.870 0.005 0.000 1.074 30 L CA 1.772 56.614 54.840 0.004 0.000 0.763 30 L CB -0.569 41.492 42.059 0.003 0.000 0.890 30 L HN 0.414 nan 8.230 nan 0.000 0.434 31 K N -0.386 120.017 120.400 0.005 0.000 2.089 31 K HA -0.182 4.136 4.320 -0.003 0.000 0.210 31 K C 2.008 178.613 176.600 0.008 0.000 1.048 31 K CA 1.507 57.798 56.287 0.006 0.000 0.926 31 K CB -0.637 31.867 32.500 0.006 0.000 0.714 31 K HN 0.243 nan 8.250 nan 0.000 0.448 32 V N 1.324 121.243 119.914 0.009 0.000 2.346 32 V HA -0.191 3.927 4.120 -0.003 0.000 0.244 32 V C 2.346 178.447 176.094 0.011 0.000 1.037 32 V CA 1.030 63.337 62.300 0.011 0.000 1.029 32 V CB -0.469 31.361 31.823 0.012 0.000 0.663 32 V HN 0.139 nan 8.190 nan 0.000 0.454 33 L N 1.082 122.310 121.223 0.009 0.000 2.043 33 L HA -0.240 4.098 4.340 -0.003 0.000 0.212 33 L C 2.468 179.344 176.870 0.010 0.000 1.075 33 L CA 2.569 57.414 54.840 0.009 0.000 0.752 33 L CB -0.928 41.134 42.059 0.006 0.000 0.891 33 L HN 0.438 nan 8.230 nan 0.000 0.432 34 K N -0.292 120.114 120.400 0.009 0.000 2.009 34 K HA -0.206 4.112 4.320 -0.003 0.000 0.210 34 K C 2.033 178.639 176.600 0.011 0.000 1.049 34 K CA 2.436 58.729 56.287 0.009 0.000 0.929 34 K CB -0.451 32.054 32.500 0.008 0.000 0.714 34 K HN 0.432 nan 8.250 nan 0.000 0.440 35 I N 0.946 121.522 120.570 0.012 0.000 2.361 35 I HA -0.213 3.955 4.170 -0.003 0.000 0.251 35 I C 2.275 178.402 176.117 0.016 0.000 1.133 35 I CA 0.597 61.905 61.300 0.013 0.000 1.413 35 I CB -0.171 37.837 38.000 0.014 0.000 1.073 35 I HN 0.252 nan 8.210 nan 0.000 0.424 36 L N -0.196 121.037 121.223 0.017 0.000 2.095 36 L HA -0.102 4.236 4.340 -0.003 0.000 0.204 36 L C 2.447 179.330 176.870 0.020 0.000 1.080 36 L CA 1.864 56.716 54.840 0.020 0.000 0.759 36 L CB -0.604 41.467 42.059 0.020 0.000 0.914 36 L HN 0.088 nan 8.230 nan 0.000 0.439 37 T N -0.311 114.253 114.554 0.017 0.000 2.746 37 T HA -0.160 4.189 4.350 -0.003 0.000 0.267 37 T C 1.417 176.127 174.700 0.016 0.000 1.039 37 T CA 1.548 63.658 62.100 0.016 0.000 1.142 37 T CB -0.357 68.519 68.868 0.013 0.000 0.866 37 T HN 0.382 nan 8.240 nan 0.000 0.444 38 D N 0.884 121.293 120.400 0.014 0.000 2.092 38 D HA -0.102 4.536 4.640 -0.003 0.000 0.193 38 D C 2.170 178.479 176.300 0.015 0.000 0.994 38 D CA 1.190 55.198 54.000 0.013 0.000 0.828 38 D CB -0.424 40.382 40.800 0.011 0.000 0.963 38 D HN 0.404 nan 8.370 nan 0.000 0.450 39 E N 0.694 120.905 120.200 0.017 0.000 2.265 39 E HA -0.170 4.178 4.350 -0.003 0.000 0.196 39 E C 1.946 178.561 176.600 0.025 0.000 0.996 39 E CA 0.804 57.215 56.400 0.020 0.000 0.832 39 E CB 0.012 29.725 29.700 0.021 0.000 0.756 39 E HN 0.201 nan 8.360 nan 0.000 0.491 40 R N -0.650 119.866 120.500 0.026 0.000 2.062 40 R HA -0.075 4.263 4.340 -0.003 0.000 0.229 40 R C 1.901 178.216 176.300 0.024 0.000 1.128 40 R CA 1.878 57.997 56.100 0.031 0.000 0.960 40 R CB -0.580 29.739 30.300 0.031 0.000 0.855 40 R HN 0.153 nan 8.270 nan 0.000 0.432 41 T N 1.040 115.605 114.554 0.018 0.000 2.652 41 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 41 T C 1.807 176.514 174.700 0.011 0.000 1.039 41 T CA 1.525 63.633 62.100 0.014 0.000 1.153 41 T CB -0.322 68.553 68.868 0.011 0.000 0.863 41 T HN 0.308 nan 8.240 nan 0.000 0.428 42 R N 0.805 121.312 120.500 0.012 0.000 2.113 42 R HA -0.129 4.209 4.340 -0.003 0.000 0.244 42 R C 2.670 178.975 176.300 0.010 0.000 1.142 42 R CA 1.600 57.706 56.100 0.010 0.000 0.953 42 R CB -0.171 30.135 30.300 0.010 0.000 0.860 42 R HN 0.347 nan 8.270 nan 0.000 0.438 43 R N 0.182 120.691 120.500 0.015 0.000 2.117 43 R HA -0.157 4.181 4.340 -0.003 0.000 0.243 43 R C 2.304 178.607 176.300 0.006 0.000 1.143 43 R CA 1.789 57.898 56.100 0.015 0.000 0.968 43 R CB -0.084 30.233 30.300 0.029 0.000 0.863 43 R HN 0.299 nan 8.270 nan 0.000 0.444 44 K N -0.051 120.353 120.400 0.007 0.000 2.021 44 K HA -0.038 4.280 4.320 -0.003 0.000 0.205 44 K C 2.132 178.731 176.600 -0.002 0.000 1.047 44 K CA 1.063 57.351 56.287 0.002 0.000 0.943 44 K CB -0.250 32.253 32.500 0.006 0.000 0.725 44 K HN -0.050 nan 8.250 nan 0.000 0.439 45 V N 2.531 122.445 119.914 0.001 0.000 2.278 45 V HA -0.273 3.845 4.120 -0.003 0.000 0.251 45 V C 1.056 177.149 176.094 -0.003 0.000 1.062 45 V CA 1.954 64.254 62.300 -0.001 0.000 1.038 45 V CB -0.604 31.219 31.823 0.001 0.000 0.646 45 V HN 0.351 nan 8.190 nan 0.000 0.447 46 N N 0.217 118.915 118.700 -0.003 0.000 2.362 46 N HA 0.076 4.814 4.740 -0.003 0.000 0.204 46 N C 0.378 175.882 175.510 -0.010 0.000 1.166 46 N CA 0.044 53.091 53.050 -0.005 0.000 0.831 46 N CB -0.491 37.994 38.487 -0.003 0.000 1.008 46 N HN 0.390 nan 8.380 nan 0.000 0.472 47 N N 0.787 119.479 118.700 -0.013 0.000 2.650 47 N HA -0.192 4.546 4.740 -0.003 0.000 0.272 47 N C -1.087 174.404 175.510 -0.030 0.000 1.058 47 N CA 0.625 53.662 53.050 -0.021 0.000 0.765 47 N CB -0.725 37.749 38.487 -0.021 0.000 0.902 47 N HN 0.335 nan 8.380 nan 0.000 0.551 48 L N 0.810 122.014 121.223 -0.032 0.000 2.298 48 L HA 0.544 4.882 4.340 -0.003 0.000 0.268 48 L C 1.190 178.008 176.870 -0.086 0.000 1.010 48 L CA -0.993 53.820 54.840 -0.046 0.000 0.812 48 L CB 1.155 43.203 42.059 -0.019 0.000 1.331 48 L HN 0.054 nan 8.230 nan 0.000 0.450 49 R N -0.670 119.737 120.500 -0.155 0.000 2.546 49 R HA 0.296 4.634 4.340 -0.003 0.000 0.266 49 R C -0.524 175.612 176.300 -0.273 0.000 1.086 49 R CA -0.786 55.109 56.100 -0.343 0.000 1.160 49 R CB 0.216 30.137 30.300 -0.633 0.000 1.138 49 R HN 0.605 nan 8.270 nan 0.000 0.567 50 H N -1.552 117.481 119.070 -0.062 0.000 2.692 50 H HA -0.158 4.396 4.556 -0.003 0.000 0.316 50 H C -0.644 174.698 175.328 0.023 0.000 1.176 50 H CA 0.538 56.567 56.048 -0.031 0.000 1.142 50 H CB -1.659 28.081 29.762 -0.038 0.000 1.475 50 H HN 0.713 nan 8.280 nan 0.000 0.423 51 A N 1.398 124.264 122.820 0.077 0.000 3.126 51 A HA 0.477 4.795 4.320 -0.003 0.000 0.268 51 A C 0.870 178.494 177.584 0.066 0.000 1.605 51 A CA 0.413 52.487 52.037 0.061 0.000 1.305 51 A CB -0.006 19.009 19.000 0.024 0.000 1.160 51 A HN 0.474 nan 8.150 nan 0.000 0.609 52 T N -3.045 111.563 114.554 0.090 0.000 2.903 52 T HA 0.367 4.715 4.350 -0.003 0.000 0.299 52 T C 0.502 175.244 174.700 0.071 0.000 1.093 52 T CA -0.772 61.373 62.100 0.076 0.000 1.002 52 T CB 1.256 70.177 68.868 0.087 0.000 1.127 52 T HN 0.076 nan 8.240 nan 0.000 0.488 53 N N 1.098 119.828 118.700 0.051 0.000 2.120 53 N HA -0.059 4.679 4.740 -0.003 0.000 0.188 53 N C 2.080 177.616 175.510 0.043 0.000 1.024 53 N CA 1.399 54.474 53.050 0.041 0.000 0.852 53 N CB -0.636 37.867 38.487 0.027 0.000 1.003 53 N HN 0.634 nan 8.380 nan 0.000 0.424 54 S N 0.813 116.539 115.700 0.043 0.000 2.365 54 S HA -0.157 4.311 4.470 -0.003 0.000 0.225 54 S C 1.793 176.427 174.600 0.055 0.000 1.039 54 S CA 1.245 59.468 58.200 0.038 0.000 1.033 54 S CB -0.267 62.956 63.200 0.037 0.000 0.887 54 S HN 0.427 nan 8.310 nan 0.000 0.447 55 E N 0.536 120.795 120.200 0.098 0.000 2.152 55 E HA 0.009 4.357 4.350 -0.003 0.000 0.192 55 E C 2.034 178.697 176.600 0.105 0.000 0.983 55 E CA 0.460 56.946 56.400 0.143 0.000 0.818 55 E CB -0.137 29.717 29.700 0.257 0.000 0.758 55 E HN 0.374 nan 8.360 nan 0.000 0.467 56 L N 0.418 121.696 121.223 0.092 0.000 2.012 56 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 56 L C 2.291 179.192 176.870 0.051 0.000 1.073 56 L CA 1.054 55.936 54.840 0.070 0.000 0.748 56 L CB -0.300 41.795 42.059 0.059 0.000 0.891 56 L HN 0.237 nan 8.230 nan 0.000 0.431 57 L N -1.476 119.774 121.223 0.044 0.000 2.056 57 L HA -0.247 4.091 4.340 -0.003 0.000 0.207 57 L C 2.708 179.612 176.870 0.057 0.000 1.078 57 L CA 1.065 55.931 54.840 0.043 0.000 0.749 57 L CB -0.626 41.442 42.059 0.016 0.000 0.901 57 L HN 0.389 nan 8.230 nan 0.000 0.433 58 C N -0.039 119.276 119.300 0.024 0.000 2.425 58 C HA -0.134 4.324 4.460 -0.003 0.000 0.277 58 C C 2.647 177.624 174.990 -0.020 0.000 1.280 58 C CA 0.657 59.680 59.018 0.008 0.000 1.744 58 C CB -0.713 26.994 27.740 -0.056 0.000 1.989 58 C HN 0.508 nan 8.230 nan 0.000 0.491 59 E N 0.932 121.100 120.200 -0.054 0.000 2.015 59 E HA -0.143 4.205 4.350 -0.003 0.000 0.191 59 E C 2.420 179.015 176.600 -0.009 0.000 0.991 59 E CA 1.329 57.675 56.400 -0.090 0.000 0.802 59 E CB -0.325 29.346 29.700 -0.048 0.000 0.759 59 E HN 0.621 nan 8.360 nan 0.000 0.447 60 A N 0.973 123.822 122.820 0.047 0.000 1.978 60 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 60 A C 1.962 179.627 177.584 0.134 0.000 1.170 60 A CA 1.215 53.313 52.037 0.102 0.000 0.636 60 A CB -0.678 18.380 19.000 0.097 0.000 0.810 60 A HN 0.326 nan 8.150 nan 0.000 0.448 61 F N 0.489 120.436 119.950 -0.006 0.000 2.039 61 F HA -0.085 4.440 4.527 -0.002 0.000 0.294 61 F C 1.866 177.670 175.800 0.005 0.000 1.130 61 F CA 1.699 59.690 58.000 -0.014 0.000 1.189 61 F CB -0.599 38.367 39.000 -0.057 0.000 0.983 61 F HN 0.115 nan 8.300 nan 0.000 0.471 62 L N -0.104 120.985 121.223 -0.224 0.000 2.261 62 L HA -0.249 4.089 4.340 -0.003 0.000 0.216 62 L C 2.448 179.184 176.870 -0.224 0.000 1.114 62 L CA 1.553 56.210 54.840 -0.305 0.000 0.777 62 L CB -0.925 41.028 42.059 -0.176 0.000 0.910 62 L HN 0.380 nan 8.230 nan 0.000 0.440 63 H N -0.174 118.747 119.070 -0.249 0.000 2.372 63 H HA -0.013 4.541 4.556 -0.004 0.000 0.301 63 H C 2.111 177.315 175.328 -0.208 0.000 1.065 63 H CA 1.313 57.218 56.048 -0.238 0.000 1.364 63 H CB 0.102 29.758 29.762 -0.176 0.000 1.406 63 H HN 0.182 nan 8.280 nan 0.000 0.521 64 A N -0.142 122.476 122.820 -0.336 0.000 1.930 64 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 64 A C 2.266 179.686 177.584 -0.274 0.000 1.175 64 A CA 1.365 53.197 52.037 -0.341 0.000 0.627 64 A CB -1.067 17.848 19.000 -0.141 0.000 0.815 64 A HN 0.509 nan 8.150 nan 0.000 0.443 65 F N 0.817 120.456 119.950 -0.519 0.000 2.094 65 F HA -0.057 4.469 4.527 -0.002 0.000 0.291 65 F C 2.821 178.456 175.800 -0.276 0.000 1.109 65 F CA 2.276 60.009 58.000 -0.446 0.000 1.221 65 F CB -0.506 38.069 39.000 -0.707 0.000 1.014 65 F HN 0.280 nan 8.300 nan 0.000 0.473 66 T N -2.418 112.025 114.554 -0.185 0.000 3.035 66 T HA 0.276 4.624 4.350 -0.003 0.000 0.259 66 T C 1.762 176.372 174.700 -0.150 0.000 1.078 66 T CA 1.160 63.178 62.100 -0.137 0.000 1.132 66 T CB -0.103 68.793 68.868 0.048 0.000 0.900 66 T HN 0.680 nan 8.240 nan 0.000 0.480 67 G N 1.396 110.020 108.800 -0.293 0.000 2.213 67 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.226 67 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.226 67 G C 0.069 174.683 174.900 -0.477 0.000 0.992 67 G CA 0.104 45.015 45.100 -0.315 0.000 0.632 67 G HN 1.040 nan 8.290 nan 0.000 0.511 68 Q N 0.936 120.160 119.800 -0.959 0.000 2.369 68 Q HA 0.381 4.719 4.340 -0.003 0.000 0.295 68 Q C -2.546 173.112 176.000 -0.570 0.000 1.075 68 Q CA -0.914 53.984 55.803 -1.509 0.000 0.941 68 Q CB 0.009 27.929 28.738 -1.362 0.000 1.260 68 Q HN 0.295 nan 8.270 nan 0.000 0.417 69 P HA 0.049 nan 4.420 nan 0.000 0.271 69 P C -0.578 176.549 177.300 -0.288 0.000 1.216 69 P CA -0.070 62.857 63.100 -0.288 0.000 0.776 69 P CB 0.483 32.074 31.700 -0.181 0.000 0.881 70 L N 4.714 125.703 121.223 -0.391 0.000 2.452 70 L HA 0.300 4.638 4.340 -0.003 0.000 0.267 70 L C -1.589 175.199 176.870 -0.138 0.000 1.188 70 L CA -1.693 52.966 54.840 -0.303 0.000 0.821 70 L CB -0.061 41.767 42.059 -0.384 0.000 1.102 70 L HN 0.301 nan 8.230 nan 0.000 0.470 71 P HA 0.132 nan 4.420 nan 0.000 0.280 71 P C -1.582 175.716 177.300 -0.002 0.000 1.244 71 P CA -0.543 62.562 63.100 0.008 0.000 0.784 71 P CB 0.916 32.671 31.700 0.092 0.000 0.913 72 D N 1.233 121.633 120.400 -0.001 0.000 2.332 72 D HA 0.080 4.718 4.640 -0.003 0.000 0.252 72 D C 0.540 176.847 176.300 0.012 0.000 1.050 72 D CA -0.481 53.517 54.000 -0.003 0.000 0.970 72 D CB 0.424 41.217 40.800 -0.010 0.000 1.141 72 D HN 0.133 nan 8.370 nan 0.000 0.485 73 D N 0.580 120.984 120.400 0.008 0.000 2.203 73 D HA -0.208 4.430 4.640 -0.003 0.000 0.199 73 D C 1.811 178.115 176.300 0.007 0.000 0.997 73 D CA 2.079 56.084 54.000 0.009 0.000 0.863 73 D CB -0.344 40.458 40.800 0.004 0.000 0.928 73 D HN 0.604 nan 8.370 nan 0.000 0.458 74 A N 1.156 123.979 122.820 0.005 0.000 1.898 74 A HA -0.176 4.142 4.320 -0.003 0.000 0.216 74 A C 1.893 179.482 177.584 0.009 0.000 1.181 74 A CA 1.484 53.523 52.037 0.004 0.000 0.620 74 A CB -0.263 18.738 19.000 0.002 0.000 0.819 74 A HN 0.028 nan 8.150 nan 0.000 0.442 75 D N -0.121 120.289 120.400 0.016 0.000 2.178 75 D HA -0.056 4.582 4.640 -0.003 0.000 0.201 75 D C 0.614 176.939 176.300 0.041 0.000 0.980 75 D CA 0.722 54.739 54.000 0.029 0.000 0.842 75 D CB -0.187 40.635 40.800 0.037 0.000 0.948 75 D HN 0.377 nan 8.370 nan 0.000 0.472 76 L N 0.927 122.172 121.223 0.036 0.000 2.437 76 L HA 0.217 4.555 4.340 -0.003 0.000 0.243 76 L C 1.287 178.139 176.870 -0.030 0.000 1.346 76 L CA 0.251 55.104 54.840 0.021 0.000 1.233 76 L CB 0.085 42.166 42.059 0.036 0.000 1.436 76 L HN -0.132 nan 8.230 nan 0.000 0.416 77 R N -0.581 119.896 120.500 -0.038 0.000 2.258 77 R HA 0.090 4.428 4.340 -0.003 0.000 0.188 77 R C -0.220 176.056 176.300 -0.041 0.000 0.793 77 R CA -0.259 55.813 56.100 -0.048 0.000 1.301 77 R CB 0.606 30.890 30.300 -0.026 0.000 1.582 77 R HN 0.247 nan 8.270 nan 0.000 0.448 78 K N 2.518 122.906 120.400 -0.020 0.000 2.218 78 K HA 0.112 4.430 4.320 -0.003 0.000 0.276 78 K C 0.196 176.795 176.600 -0.001 0.000 1.022 78 K CA -0.511 55.776 56.287 0.001 0.000 0.946 78 K CB 0.873 33.388 32.500 0.025 0.000 1.000 78 K HN -0.028 nan 8.250 nan 0.000 0.468 79 E N 2.620 122.827 120.200 0.012 0.000 2.451 79 E HA -0.096 4.252 4.350 -0.003 0.000 0.256 79 E C 0.922 177.570 176.600 0.081 0.000 1.294 79 E CA -0.113 56.301 56.400 0.024 0.000 1.005 79 E CB 0.250 29.967 29.700 0.028 0.000 0.990 79 E HN 0.646 nan 8.360 nan 0.000 0.505 80 R N 0.612 121.177 120.500 0.110 0.000 2.115 80 R HA -0.111 4.228 4.340 -0.003 0.000 0.226 80 R C 1.967 178.426 176.300 0.266 0.000 1.100 80 R CA 2.038 58.258 56.100 0.200 0.000 0.980 80 R CB -0.960 29.463 30.300 0.205 0.000 0.875 80 R HN 0.558 nan 8.270 nan 0.000 0.445 81 S N -1.153 114.656 115.700 0.181 0.000 2.442 81 S HA -0.113 4.356 4.470 -0.003 0.000 0.236 81 S C 0.820 175.537 174.600 0.196 0.000 1.007 81 S CA 1.232 59.535 58.200 0.171 0.000 0.965 81 S CB -0.108 63.148 63.200 0.094 0.000 0.773 81 S HN 0.463 nan 8.310 nan 0.000 0.504 82 D N 1.096 121.591 120.400 0.158 0.000 2.891 82 D HA 0.162 4.800 4.640 -0.003 0.000 0.332 82 D C 1.135 177.491 176.300 0.094 0.000 1.369 82 D CA -0.126 53.945 54.000 0.117 0.000 0.827 82 D CB 0.242 41.084 40.800 0.071 0.000 1.141 82 D HN 0.644 nan 8.370 nan 0.000 0.464 83 E N -0.109 120.168 120.200 0.128 0.000 2.152 83 E HA -0.059 4.289 4.350 -0.003 0.000 0.192 83 E C 0.525 177.107 176.600 -0.031 0.000 0.983 83 E CA 0.303 56.762 56.400 0.098 0.000 0.818 83 E CB 0.004 29.811 29.700 0.179 0.000 0.758 83 E HN 0.295 nan 8.360 nan 0.000 0.467 84 I N 3.751 124.171 120.570 -0.249 0.000 2.845 84 I HA -0.012 4.156 4.170 -0.003 0.000 0.290 84 I C -1.986 174.019 176.117 -0.187 0.000 1.202 84 I CA -1.463 59.538 61.300 -0.498 0.000 1.406 84 I CB -0.297 37.375 38.000 -0.547 0.000 1.383 84 I HN -0.009 nan 8.210 nan 0.000 0.549 85 P HA -0.068 nan 4.420 nan 0.000 0.266 85 P C 0.613 177.893 177.300 -0.033 0.000 1.186 85 P CA 0.107 63.188 63.100 -0.031 0.000 0.767 85 P CB 0.529 32.218 31.700 -0.018 0.000 0.820 86 E N 2.267 122.461 120.200 -0.011 0.000 2.110 86 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 86 E C 2.001 178.607 176.600 0.010 0.000 0.988 86 E CA 1.651 58.050 56.400 -0.002 0.000 0.804 86 E CB -0.716 28.986 29.700 0.003 0.000 0.745 86 E HN 0.498 nan 8.360 nan 0.000 0.458 87 A N 1.167 123.992 122.820 0.008 0.000 1.978 87 A HA -0.108 4.210 4.320 -0.003 0.000 0.220 87 A C 2.331 179.956 177.584 0.069 0.000 1.170 87 A CA 2.024 54.075 52.037 0.023 0.000 0.636 87 A CB -0.351 18.649 19.000 0.001 0.000 0.810 87 A HN 0.267 nan 8.150 nan 0.000 0.448 88 A N -0.709 122.156 122.820 0.075 0.000 1.903 88 A HA 0.027 4.346 4.320 -0.003 0.000 0.213 88 A C 2.059 179.761 177.584 0.196 0.000 1.185 88 A CA 1.361 53.541 52.037 0.238 0.000 0.628 88 A CB -0.327 18.759 19.000 0.142 0.000 0.830 88 A HN 0.448 nan 8.150 nan 0.000 0.446 89 K N -0.437 119.996 120.400 0.055 0.000 2.113 89 K HA -0.229 4.089 4.320 -0.003 0.000 0.208 89 K C 2.077 178.684 176.600 0.011 0.000 1.047 89 K CA 1.738 58.029 56.287 0.007 0.000 0.928 89 K CB -0.042 32.452 32.500 -0.010 0.000 0.716 89 K HN 0.491 nan 8.250 nan 0.000 0.446 90 E N 1.175 121.393 120.200 0.029 0.000 2.028 90 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 90 E C 1.721 178.328 176.600 0.012 0.000 0.988 90 E CA 1.250 57.661 56.400 0.018 0.000 0.799 90 E CB -0.154 29.561 29.700 0.024 0.000 0.755 90 E HN 0.237 nan 8.360 nan 0.000 0.447 91 I N 0.136 120.736 120.570 0.050 0.000 2.226 91 I HA -0.310 3.858 4.170 -0.003 0.000 0.245 91 I C 2.482 178.543 176.117 -0.093 0.000 1.100 91 I CA 1.337 62.652 61.300 0.024 0.000 1.374 91 I CB -0.312 37.777 38.000 0.149 0.000 1.057 91 I HN 0.220 nan 8.210 nan 0.000 0.413 92 M N -0.339 119.177 119.600 -0.139 0.000 2.149 92 M HA -0.231 4.247 4.480 -0.003 0.000 0.261 92 M C 2.400 178.587 176.300 -0.188 0.000 1.064 92 M CA 1.748 56.875 55.300 -0.288 0.000 1.102 92 M CB -0.519 31.890 32.600 -0.319 0.000 1.369 92 M HN 0.080 nan 8.290 nan 0.000 0.408 93 R N 0.249 120.687 120.500 -0.103 0.000 2.189 93 R HA -0.069 4.270 4.340 -0.003 0.000 0.223 93 R C 1.073 177.335 176.300 -0.063 0.000 1.092 93 R CA 0.764 56.824 56.100 -0.066 0.000 0.989 93 R CB 0.147 30.427 30.300 -0.032 0.000 0.876 93 R HN 0.235 nan 8.270 nan 0.000 0.457 94 E N -0.597 119.561 120.200 -0.069 0.000 2.403 94 E HA 0.045 4.393 4.350 -0.003 0.000 0.188 94 E C 0.444 176.995 176.600 -0.081 0.000 1.056 94 E CA 0.367 56.733 56.400 -0.058 0.000 0.892 94 E CB 0.653 30.330 29.700 -0.038 0.000 1.049 94 E HN 0.385 nan 8.360 nan 0.000 0.465 95 M N -1.563 117.968 119.600 -0.115 0.000 2.313 95 M HA 0.205 4.683 4.480 -0.003 0.000 0.400 95 M C 0.667 176.894 176.300 -0.123 0.000 0.989 95 M CA 0.226 55.446 55.300 -0.134 0.000 0.977 95 M CB 1.686 34.161 32.600 -0.209 0.000 1.808 95 M HN 0.141 nan 8.290 nan 0.000 0.613 96 G N 2.105 110.846 108.800 -0.097 0.000 2.132 96 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.234 96 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.234 96 G C -0.161 174.695 174.900 -0.074 0.000 0.989 96 G CA -0.254 44.805 45.100 -0.069 0.000 0.676 96 G HN 0.466 nan 8.290 nan 0.000 0.522 97 I N 0.676 121.168 120.570 -0.130 0.000 2.378 97 I HA 0.275 4.443 4.170 -0.003 0.000 0.291 97 I C -0.026 176.040 176.117 -0.085 0.000 0.992 97 I CA -1.102 60.105 61.300 -0.154 0.000 1.154 97 I CB 1.601 39.349 38.000 -0.420 0.000 1.315 97 I HN 0.034 nan 8.210 nan 0.000 0.448 98 N N 9.218 127.937 118.700 0.030 0.000 2.402 98 N HA 0.189 4.927 4.740 -0.003 0.000 0.252 98 N C -1.599 173.984 175.510 0.123 0.000 1.118 98 N CA -2.200 50.891 53.050 0.069 0.000 0.945 98 N CB 1.075 39.620 38.487 0.098 0.000 1.147 98 N HN 0.317 nan 8.380 nan 0.000 0.495 99 P HA -0.059 nan 4.420 nan 0.000 0.226 99 P C 0.274 177.686 177.300 0.186 0.000 1.153 99 P CA 0.969 64.139 63.100 0.117 0.000 0.777 99 P CB 0.559 32.278 31.700 0.032 0.000 0.794 100 E N -0.308 119.971 120.200 0.133 0.000 2.371 100 E HA -0.014 4.334 4.350 -0.003 0.000 0.194 100 E C 1.392 178.056 176.600 0.108 0.000 1.012 100 E CA 1.316 57.784 56.400 0.112 0.000 0.860 100 E CB -0.537 29.206 29.700 0.071 0.000 0.811 100 E HN 0.419 nan 8.360 nan 0.000 0.502 101 T N -3.335 111.304 114.554 0.141 0.000 3.084 101 T HA 0.055 4.403 4.350 -0.003 0.000 0.270 101 T C 0.285 175.079 174.700 0.157 0.000 1.008 101 T CA -0.597 61.568 62.100 0.107 0.000 0.900 101 T CB -0.198 68.723 68.868 0.088 0.000 1.084 101 T HN 0.139 nan 8.240 nan 0.000 0.538 102 W N 2.845 124.169 121.300 0.040 0.000 2.304 102 W HA 0.346 5.005 4.660 -0.002 0.000 0.313 102 W C -0.471 176.069 176.519 0.035 0.000 1.323 102 W CA -0.285 57.113 57.345 0.088 0.000 1.223 102 W CB 0.532 30.101 29.460 0.182 0.000 1.237 102 W HN 0.180 nan 8.180 nan 0.000 0.535 103 E N 4.725 124.614 120.200 -0.518 0.000 2.301 103 E HA 0.177 4.525 4.350 -0.003 0.000 0.275 103 E C -1.119 175.306 176.600 -0.292 0.000 1.030 103 E CA -0.044 56.086 56.400 -0.450 0.000 0.852 103 E CB 1.457 30.937 29.700 -0.367 0.000 1.060 103 E HN 0.435 nan 8.360 nan 0.000 0.401 104 Y N 0.000 120.288 120.300 -0.019 0.000 2.660 104 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 104 Y CA 0.000 58.156 58.100 0.094 0.000 1.940 104 Y CB 0.000 38.668 38.460 0.347 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758