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 1mjp_1_A 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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 2 E N 0.740 120.952 120.200 0.021 0.000 2.242 2 E HA 0.579 4.929 4.350 -0.000 0.000 0.275 2 E C -1.134 175.547 176.600 0.134 0.000 1.002 2 E CA -0.412 56.025 56.400 0.061 0.000 0.841 2 E CB 2.114 31.826 29.700 0.020 0.000 1.109 2 E HN 0.756 nan 8.360 nan 0.000 0.394 3 W N 2.353 123.616 121.300 -0.061 0.000 3.022 3 W HA 0.250 4.910 4.660 -0.000 0.000 0.335 3 W C 0.883 177.370 176.519 -0.054 0.000 1.133 3 W CA -0.683 56.626 57.345 -0.060 0.000 1.219 3 W CB 1.887 31.325 29.460 -0.036 0.000 1.409 3 W HN 0.600 nan 8.180 nan 0.000 0.507 4 S N 2.683 118.188 115.700 -0.326 0.000 2.442 4 S HA 0.153 4.623 4.470 -0.000 0.000 0.236 4 S C 1.545 175.742 174.600 -0.671 0.000 1.007 4 S CA 1.683 59.642 58.200 -0.401 0.000 0.965 4 S CB -0.345 62.675 63.200 -0.301 0.000 0.773 4 S HN 1.885 nan 8.310 nan 0.000 0.504 5 G N 0.851 108.799 108.800 -1.419 0.000 2.279 5 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.223 5 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.223 5 G C -0.238 173.724 174.900 -1.562 0.000 1.015 5 G CA -0.047 44.157 45.100 -1.493 0.000 0.621 5 G HN 0.631 nan 8.290 nan 0.000 0.506 6 E N 0.537 120.087 120.200 -1.083 0.000 2.351 6 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 6 E C -0.579 175.926 176.600 -0.159 0.000 1.031 6 E CA -0.295 55.742 56.400 -0.605 0.000 0.911 6 E CB 0.877 30.551 29.700 -0.042 0.000 0.986 6 E HN 0.452 nan 8.360 nan 0.000 0.446 7 Y N 4.851 125.202 120.300 0.086 0.000 2.330 7 Y HA 0.330 4.880 4.550 0.000 0.000 0.336 7 Y C -0.735 175.632 175.900 0.779 0.000 1.036 7 Y CA -0.940 57.535 58.100 0.625 0.000 1.125 7 Y CB 0.642 39.373 38.460 0.452 0.000 1.194 7 Y HN 0.336 nan 8.280 nan 0.000 0.469 8 I N 4.270 124.625 120.570 -0.357 0.000 2.562 8 I HA 0.286 4.456 4.170 -0.000 0.000 0.301 8 I C -0.273 175.316 176.117 -0.880 0.000 1.003 8 I CA -0.878 60.216 61.300 -0.342 0.000 1.127 8 I CB 1.731 39.652 38.000 -0.132 0.000 1.304 8 I HN 0.549 nan 8.210 nan 0.000 0.446 9 S N 5.830 121.325 115.700 -0.341 0.000 2.410 9 S HA 0.347 4.817 4.470 -0.000 0.000 0.304 9 S C -1.225 173.199 174.600 -0.293 0.000 1.095 9 S CA -1.419 56.643 58.200 -0.230 0.000 1.089 9 S CB 0.814 64.163 63.200 0.248 0.000 0.968 9 S HN 0.440 nan 8.310 nan 0.000 0.480 10 P HA -0.083 nan 4.420 nan 0.000 0.223 10 P C -0.527 176.527 177.300 -0.409 0.000 1.144 10 P CA 0.998 63.773 63.100 -0.541 0.000 0.783 10 P CB -0.115 31.143 31.700 -0.736 0.000 0.771 11 Y N -0.079 120.231 120.300 0.017 0.000 2.387 11 Y HA 0.628 5.177 4.550 -0.000 0.000 0.330 11 Y C 0.961 176.930 175.900 0.115 0.000 1.133 11 Y CA -1.765 56.373 58.100 0.064 0.000 1.152 11 Y CB 0.458 38.962 38.460 0.073 0.000 1.215 11 Y HN -0.107 nan 8.280 nan 0.000 0.466 12 A N 1.261 124.245 122.820 0.274 0.000 2.257 12 A HA 0.473 4.793 4.320 -0.000 0.000 0.289 12 A C -0.485 177.237 177.584 0.230 0.000 1.095 12 A CA -0.923 51.234 52.037 0.201 0.000 0.836 12 A CB 0.266 19.354 19.000 0.146 0.000 1.111 12 A HN 0.827 nan 8.150 nan 0.000 0.497 13 E N 0.688 120.993 120.200 0.175 0.000 2.194 13 E HA 0.221 4.571 4.350 -0.000 0.000 0.284 13 E C -0.774 175.926 176.600 0.165 0.000 1.035 13 E CA -0.321 56.181 56.400 0.170 0.000 0.836 13 E CB 0.566 30.333 29.700 0.112 0.000 1.070 13 E HN 0.652 nan 8.360 nan 0.000 0.401 14 H N 1.838 120.955 119.070 0.079 0.000 3.092 14 H HA 0.015 4.571 4.556 -0.000 0.000 0.332 14 H C 1.335 176.686 175.328 0.039 0.000 1.029 14 H CA 1.865 57.946 56.048 0.055 0.000 1.376 14 H CB 0.431 30.217 29.762 0.039 0.000 1.329 14 H HN 0.724 nan 8.280 nan 0.000 0.598 15 G N 3.776 112.278 108.800 -0.496 0.000 2.284 15 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.230 15 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.230 15 G C 0.478 175.293 174.900 -0.141 0.000 1.021 15 G CA 0.433 45.308 45.100 -0.375 0.000 0.619 15 G HN 0.699 nan 8.290 nan 0.000 0.510 16 K N 0.125 120.489 120.400 -0.060 0.000 2.676 16 K HA 0.443 4.763 4.320 -0.000 0.000 0.205 16 K C 1.310 177.924 176.600 0.023 0.000 1.084 16 K CA -0.424 55.855 56.287 -0.014 0.000 1.057 16 K CB 0.854 33.351 32.500 -0.005 0.000 0.791 16 K HN 0.142 nan 8.250 nan 0.000 0.484 17 K N 1.231 121.657 120.400 0.043 0.000 2.031 17 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 17 K C 1.999 178.627 176.600 0.046 0.000 1.049 17 K CA 1.737 58.068 56.287 0.074 0.000 0.939 17 K CB -0.034 32.537 32.500 0.117 0.000 0.717 17 K HN 0.276 nan 8.250 nan 0.000 0.438 18 S N 1.248 116.967 115.700 0.031 0.000 2.413 18 S HA -0.261 4.208 4.470 -0.000 0.000 0.237 18 S C 1.853 176.463 174.600 0.015 0.000 1.044 18 S CA 1.648 59.860 58.200 0.020 0.000 1.024 18 S CB -0.300 62.904 63.200 0.007 0.000 0.829 18 S HN 0.352 nan 8.310 nan 0.000 0.475 19 E N 1.011 121.220 120.200 0.015 0.000 2.057 19 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 19 E C 1.852 178.461 176.600 0.015 0.000 0.969 19 E CA 0.958 57.365 56.400 0.011 0.000 0.812 19 E CB 0.028 29.732 29.700 0.006 0.000 0.777 19 E HN 0.735 nan 8.360 nan 0.000 0.455 20 Q N -0.186 119.629 119.800 0.024 0.000 2.220 20 Q HA 0.214 4.554 4.340 -0.000 0.000 0.205 20 Q C -0.586 175.432 176.000 0.031 0.000 0.865 20 Q CA -0.159 55.659 55.803 0.025 0.000 0.960 20 Q CB 1.653 30.410 28.738 0.031 0.000 1.097 20 Q HN -0.045 nan 8.270 nan 0.000 0.493 21 V N 0.931 120.865 119.914 0.033 0.000 2.628 21 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 21 V C -0.772 175.335 176.094 0.021 0.000 1.045 21 V CA -0.883 61.437 62.300 0.034 0.000 0.905 21 V CB 2.177 34.032 31.823 0.054 0.000 0.997 21 V HN -0.013 nan 8.190 nan 0.000 0.436 22 K N 3.641 124.048 120.400 0.012 0.000 2.292 22 K HA 0.565 4.885 4.320 -0.000 0.000 0.257 22 K C -0.620 175.979 176.600 -0.002 0.000 0.940 22 K CA -0.498 55.789 56.287 0.001 0.000 0.811 22 K CB 1.438 33.933 32.500 -0.008 0.000 1.120 22 K HN 0.564 nan 8.250 nan 0.000 0.428 23 K N 3.484 123.883 120.400 -0.001 0.000 2.087 23 K HA 0.554 4.874 4.320 -0.000 0.000 0.255 23 K C -0.452 176.139 176.600 -0.015 0.000 0.988 23 K CA -0.762 55.523 56.287 -0.004 0.000 0.915 23 K CB 0.961 33.463 32.500 0.003 0.000 1.043 23 K HN 0.690 nan 8.250 nan 0.000 0.457 24 I N -1.799 118.759 120.570 -0.020 0.000 2.743 24 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 24 I C -1.061 175.040 176.117 -0.028 0.000 1.343 24 I CA -0.580 60.702 61.300 -0.029 0.000 1.038 24 I CB 2.476 40.448 38.000 -0.047 0.000 1.311 24 I HN 0.336 nan 8.210 nan 0.000 0.426 25 T N 6.352 120.890 114.554 -0.025 0.000 3.414 25 T HA 0.269 4.619 4.350 -0.000 0.000 0.304 25 T C 0.337 175.021 174.700 -0.027 0.000 1.241 25 T CA -0.261 61.826 62.100 -0.022 0.000 1.076 25 T CB -0.428 68.430 68.868 -0.016 0.000 1.134 25 T HN 0.548 nan 8.240 nan 0.000 0.759 26 V N 1.837 121.732 119.914 -0.032 0.000 2.572 26 V HA 0.488 4.608 4.120 -0.000 0.000 0.291 26 V C 0.279 176.357 176.094 -0.026 0.000 1.039 26 V CA -0.579 61.698 62.300 -0.037 0.000 1.055 26 V CB 0.857 32.651 31.823 -0.048 0.000 0.969 26 V HN 0.549 nan 8.190 nan 0.000 0.482 27 S N 6.503 122.188 115.700 -0.025 0.000 2.562 27 S HA 0.760 5.230 4.470 -0.000 0.000 0.275 27 S C -0.225 174.365 174.600 -0.016 0.000 1.281 27 S CA -0.398 57.792 58.200 -0.017 0.000 1.045 27 S CB 1.105 64.296 63.200 -0.015 0.000 0.962 27 S HN 1.080 nan 8.310 nan 0.000 0.503 28 I N 2.247 122.811 120.570 -0.011 0.000 2.775 28 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 28 I C -2.831 173.283 176.117 -0.004 0.000 1.287 28 I CA -2.539 58.757 61.300 -0.008 0.000 1.029 28 I CB 2.185 40.180 38.000 -0.007 0.000 1.282 28 I HN 0.399 nan 8.210 nan 0.000 0.426 29 P HA 0.314 nan 4.420 nan 0.000 0.276 29 P C 0.888 178.189 177.300 0.001 0.000 1.253 29 P CA -0.434 62.666 63.100 0.000 0.000 0.766 29 P CB 0.838 32.539 31.700 0.002 0.000 0.845 30 L N 2.000 123.224 121.223 0.001 0.000 1.997 30 L HA -0.333 4.007 4.340 -0.000 0.000 0.227 30 L C 2.366 179.238 176.870 0.003 0.000 1.087 30 L CA 2.051 56.892 54.840 0.002 0.000 0.797 30 L CB -0.933 41.127 42.059 0.002 0.000 0.902 30 L HN 0.452 nan 8.230 nan 0.000 0.441 31 K N -0.213 120.189 120.400 0.003 0.000 2.107 31 K HA -0.225 4.095 4.320 -0.000 0.000 0.211 31 K C 1.839 178.442 176.600 0.005 0.000 1.049 31 K CA 2.082 58.372 56.287 0.004 0.000 0.927 31 K CB -0.108 32.394 32.500 0.004 0.000 0.714 31 K HN 0.167 nan 8.250 nan 0.000 0.452 32 V N 0.722 120.639 119.914 0.006 0.000 2.323 32 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 32 V C 2.150 178.249 176.094 0.007 0.000 1.041 32 V CA 1.422 63.727 62.300 0.007 0.000 1.025 32 V CB -0.559 31.268 31.823 0.007 0.000 0.656 32 V HN 0.330 nan 8.190 nan 0.000 0.451 33 L N 1.022 122.248 121.223 0.005 0.000 1.963 33 L HA -0.258 4.082 4.340 -0.000 0.000 0.220 33 L C 2.486 179.360 176.870 0.006 0.000 1.076 33 L CA 2.777 57.620 54.840 0.005 0.000 0.772 33 L CB -0.956 41.105 42.059 0.003 0.000 0.892 33 L HN 0.371 nan 8.230 nan 0.000 0.435 34 K N -0.051 120.352 120.400 0.005 0.000 2.030 34 K HA -0.263 4.057 4.320 -0.000 0.000 0.222 34 K C 1.979 178.583 176.600 0.006 0.000 1.056 34 K CA 2.844 59.134 56.287 0.005 0.000 0.957 34 K CB -0.765 31.738 32.500 0.005 0.000 0.727 34 K HN 0.524 nan 8.250 nan 0.000 0.452 35 I N 0.196 120.771 120.570 0.007 0.000 2.194 35 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 35 I C 2.335 178.458 176.117 0.010 0.000 1.093 35 I CA 1.173 62.478 61.300 0.008 0.000 1.355 35 I CB -0.462 37.543 38.000 0.009 0.000 1.046 35 I HN 0.294 nan 8.210 nan 0.000 0.413 36 L N 0.707 121.937 121.223 0.011 0.000 1.932 36 L HA -0.229 4.111 4.340 -0.000 0.000 0.217 36 L C 2.512 179.390 176.870 0.014 0.000 1.077 36 L CA 2.341 57.189 54.840 0.014 0.000 0.765 36 L CB -1.135 40.932 42.059 0.014 0.000 0.888 36 L HN 0.104 nan 8.230 nan 0.000 0.433 37 T N -0.390 114.171 114.554 0.012 0.000 2.792 37 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 37 T C 1.431 176.137 174.700 0.010 0.000 1.059 37 T CA 1.707 63.813 62.100 0.011 0.000 1.136 37 T CB -0.491 68.382 68.868 0.008 0.000 0.846 37 T HN 0.431 nan 8.240 nan 0.000 0.489 38 D N 0.113 120.518 120.400 0.009 0.000 2.224 38 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 38 D C 2.155 178.459 176.300 0.008 0.000 0.965 38 D CA 0.760 54.764 54.000 0.007 0.000 0.852 38 D CB -0.144 40.660 40.800 0.006 0.000 0.947 38 D HN 0.515 nan 8.370 nan 0.000 0.494 39 E N 0.580 120.787 120.200 0.011 0.000 2.158 39 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 39 E C 1.992 178.602 176.600 0.016 0.000 0.982 39 E CA 0.616 57.024 56.400 0.012 0.000 0.823 39 E CB 0.029 29.738 29.700 0.015 0.000 0.766 39 E HN 0.103 nan 8.360 nan 0.000 0.468 40 R N -0.211 120.300 120.500 0.018 0.000 2.073 40 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 40 R C 1.863 178.170 176.300 0.012 0.000 1.134 40 R CA 2.054 58.166 56.100 0.020 0.000 0.952 40 R CB -0.637 29.676 30.300 0.020 0.000 0.850 40 R HN 0.183 nan 8.270 nan 0.000 0.433 41 T N 0.713 115.272 114.554 0.009 0.000 2.720 41 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 41 T C 1.775 176.477 174.700 0.003 0.000 1.037 41 T CA 1.619 63.721 62.100 0.004 0.000 1.144 41 T CB -0.278 68.592 68.868 0.004 0.000 0.864 41 T HN 0.338 nan 8.240 nan 0.000 0.444 42 R N 0.747 121.250 120.500 0.005 0.000 2.083 42 R HA -0.046 4.294 4.340 -0.000 0.000 0.237 42 R C 2.620 178.921 176.300 0.002 0.000 1.137 42 R CA 1.386 57.487 56.100 0.003 0.000 0.951 42 R CB -0.073 30.229 30.300 0.004 0.000 0.851 42 R HN 0.323 nan 8.270 nan 0.000 0.434 43 R N -0.056 120.448 120.500 0.006 0.000 2.148 43 R HA -0.099 4.241 4.340 -0.000 0.000 0.227 43 R C 2.205 178.501 176.300 -0.007 0.000 1.103 43 R CA 1.132 57.235 56.100 0.005 0.000 0.983 43 R CB -0.043 30.268 30.300 0.018 0.000 0.874 43 R HN 0.192 nan 8.270 nan 0.000 0.451 44 K N 0.409 120.806 120.400 -0.005 0.000 2.044 44 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 44 K C 1.670 178.263 176.600 -0.013 0.000 1.049 44 K CA 1.163 57.443 56.287 -0.012 0.000 0.945 44 K CB 0.285 32.781 32.500 -0.007 0.000 0.724 44 K HN 0.053 nan 8.250 nan 0.000 0.440 45 V N -0.654 119.255 119.914 -0.009 0.000 3.636 45 V HA 0.077 4.197 4.120 -0.000 0.000 0.279 45 V C -0.269 175.819 176.094 -0.010 0.000 1.263 45 V CA 0.621 62.916 62.300 -0.009 0.000 1.182 45 V CB -0.608 31.211 31.823 -0.006 0.000 0.955 45 V HN 0.209 nan 8.190 nan 0.000 0.443 46 N N 1.005 119.698 118.700 -0.012 0.000 2.536 46 N HA 0.236 4.976 4.740 -0.000 0.000 0.286 46 N C -0.078 175.421 175.510 -0.018 0.000 1.577 46 N CA -0.235 52.808 53.050 -0.012 0.000 0.883 46 N CB -0.077 38.404 38.487 -0.009 0.000 1.390 46 N HN 0.227 nan 8.380 nan 0.000 0.491 47 N N 1.262 119.948 118.700 -0.023 0.000 2.726 47 N HA -0.202 4.538 4.740 -0.000 0.000 0.287 47 N C -1.167 174.319 175.510 -0.040 0.000 1.052 47 N CA 0.965 53.995 53.050 -0.032 0.000 0.805 47 N CB -0.314 38.155 38.487 -0.030 0.000 0.944 47 N HN 0.447 nan 8.380 nan 0.000 0.574 48 L N 1.520 122.716 121.223 -0.044 0.000 2.362 48 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 48 L C 0.915 177.729 176.870 -0.094 0.000 1.002 48 L CA -0.820 53.989 54.840 -0.051 0.000 0.818 48 L CB 1.864 43.911 42.059 -0.020 0.000 1.298 48 L HN 0.055 nan 8.230 nan 0.000 0.420 49 R N 2.299 122.708 120.500 -0.151 0.000 2.590 49 R HA 0.169 4.509 4.340 -0.000 0.000 0.274 49 R C -0.733 175.378 176.300 -0.315 0.000 1.061 49 R CA -0.331 55.547 56.100 -0.369 0.000 1.081 49 R CB 0.131 30.119 30.300 -0.520 0.000 0.984 49 R HN 0.607 nan 8.270 nan 0.000 0.448 50 H N -0.717 118.276 119.070 -0.128 0.000 3.101 50 H HA -0.140 4.416 4.556 -0.000 0.000 0.350 50 H C -0.821 174.497 175.328 -0.016 0.000 1.157 50 H CA 0.604 56.601 56.048 -0.086 0.000 1.141 50 H CB -1.268 28.445 29.762 -0.082 0.000 1.595 50 H HN 0.799 nan 8.280 nan 0.000 0.406 51 A N 1.952 124.800 122.820 0.048 0.000 3.105 51 A HA 0.485 4.805 4.320 -0.000 0.000 0.297 51 A C 0.770 178.377 177.584 0.038 0.000 0.977 51 A CA 0.302 52.362 52.037 0.039 0.000 1.020 51 A CB 0.454 19.455 19.000 0.002 0.000 1.098 51 A HN 0.576 nan 8.150 nan 0.000 0.497 52 T N -3.322 111.271 114.554 0.065 0.000 2.906 52 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 52 T C 0.566 175.302 174.700 0.060 0.000 1.061 52 T CA -0.722 61.409 62.100 0.052 0.000 1.000 52 T CB 1.230 70.131 68.868 0.055 0.000 1.103 52 T HN 0.027 nan 8.240 nan 0.000 0.486 53 N N 1.526 120.251 118.700 0.042 0.000 2.018 53 N HA -0.128 4.612 4.740 -0.000 0.000 0.196 53 N C 2.125 177.660 175.510 0.042 0.000 1.043 53 N CA 1.765 54.836 53.050 0.036 0.000 0.856 53 N CB -0.975 37.526 38.487 0.023 0.000 1.042 53 N HN 0.678 nan 8.380 nan 0.000 0.423 54 S N 1.157 116.882 115.700 0.041 0.000 2.401 54 S HA -0.259 4.211 4.470 -0.000 0.000 0.236 54 S C 1.861 176.496 174.600 0.059 0.000 1.058 54 S CA 1.665 59.889 58.200 0.041 0.000 1.151 54 S CB -0.571 62.658 63.200 0.048 0.000 1.049 54 S HN 0.432 nan 8.310 nan 0.000 0.432 55 E N 0.635 120.896 120.200 0.101 0.000 2.048 55 E HA -0.196 4.154 4.350 -0.000 0.000 0.202 55 E C 2.096 178.760 176.600 0.106 0.000 1.021 55 E CA 1.449 57.942 56.400 0.155 0.000 0.825 55 E CB -0.316 29.531 29.700 0.244 0.000 0.756 55 E HN 0.373 nan 8.360 nan 0.000 0.454 56 L N 0.299 121.578 121.223 0.094 0.000 1.978 56 L HA -0.315 4.025 4.340 -0.000 0.000 0.218 56 L C 2.534 179.431 176.870 0.046 0.000 1.075 56 L CA 1.465 56.345 54.840 0.067 0.000 0.767 56 L CB -0.721 41.370 42.059 0.054 0.000 0.890 56 L HN 0.298 nan 8.230 nan 0.000 0.434 57 L N -0.890 120.356 121.223 0.038 0.000 1.944 57 L HA -0.322 4.018 4.340 -0.000 0.000 0.218 57 L C 2.827 179.721 176.870 0.040 0.000 1.075 57 L CA 1.906 56.763 54.840 0.030 0.000 0.767 57 L CB -1.145 40.916 42.059 0.004 0.000 0.890 57 L HN 0.438 nan 8.230 nan 0.000 0.434 58 C N -0.187 119.124 119.300 0.017 0.000 2.391 58 C HA -0.235 4.224 4.460 -0.000 0.000 0.276 58 C C 2.627 177.618 174.990 0.002 0.000 1.191 58 C CA 1.048 60.074 59.018 0.013 0.000 1.808 58 C CB -1.200 26.518 27.740 -0.036 0.000 2.095 58 C HN 0.529 nan 8.230 nan 0.000 0.478 59 E N 0.733 120.908 120.200 -0.041 0.000 2.017 59 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 59 E C 2.476 179.085 176.600 0.016 0.000 0.997 59 E CA 1.335 57.694 56.400 -0.069 0.000 0.804 59 E CB -0.331 29.345 29.700 -0.039 0.000 0.757 59 E HN 0.654 nan 8.360 nan 0.000 0.448 60 A N 1.463 124.320 122.820 0.062 0.000 1.859 60 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 60 A C 1.943 179.637 177.584 0.183 0.000 1.209 60 A CA 1.735 53.841 52.037 0.115 0.000 0.639 60 A CB -1.108 17.955 19.000 0.105 0.000 0.835 60 A HN 0.338 nan 8.150 nan 0.000 0.450 61 F N 0.234 120.191 119.950 0.010 0.000 2.094 61 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 61 F C 2.068 177.893 175.800 0.041 0.000 1.217 61 F CA 1.927 59.931 58.000 0.006 0.000 1.229 61 F CB -1.233 37.729 39.000 -0.063 0.000 0.934 61 F HN 0.212 nan 8.300 nan 0.000 0.542 62 L N -0.301 120.823 121.223 -0.166 0.000 2.125 62 L HA -0.450 3.890 4.340 -0.000 0.000 0.234 62 L C 2.525 179.318 176.870 -0.128 0.000 1.110 62 L CA 2.106 56.806 54.840 -0.233 0.000 0.832 62 L CB -1.164 40.809 42.059 -0.145 0.000 0.922 62 L HN 0.537 nan 8.230 nan 0.000 0.449 63 H N -0.761 118.224 119.070 -0.143 0.000 2.280 63 H HA -0.207 4.349 4.556 -0.000 0.000 0.294 63 H C 2.046 177.313 175.328 -0.102 0.000 1.064 63 H CA 2.164 58.119 56.048 -0.155 0.000 1.208 63 H CB -0.488 29.197 29.762 -0.128 0.000 1.365 63 H HN 0.346 nan 8.280 nan 0.000 0.511 64 A N -0.246 122.437 122.820 -0.229 0.000 1.940 64 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 64 A C 2.526 180.012 177.584 -0.165 0.000 1.190 64 A CA 2.077 53.991 52.037 -0.206 0.000 0.647 64 A CB -1.435 17.588 19.000 0.037 0.000 0.821 64 A HN 0.629 nan 8.150 nan 0.000 0.457 65 F N 0.895 120.657 119.950 -0.313 0.000 2.335 65 F HA -0.035 4.492 4.527 -0.000 0.000 0.296 65 F C 2.380 178.026 175.800 -0.257 0.000 1.091 65 F CA 2.104 59.901 58.000 -0.338 0.000 1.399 65 F CB 0.097 38.681 39.000 -0.693 0.000 1.067 65 F HN 0.325 nan 8.300 nan 0.000 0.520 66 T N -4.441 110.080 114.554 -0.055 0.000 2.978 66 T HA 0.465 4.815 4.350 -0.000 0.000 0.248 66 T C 1.674 176.393 174.700 0.032 0.000 1.018 66 T CA 0.532 62.652 62.100 0.033 0.000 1.026 66 T CB 0.484 69.489 68.868 0.228 0.000 1.032 66 T HN 0.383 nan 8.240 nan 0.000 0.485 67 G N 1.009 109.673 108.800 -0.227 0.000 2.307 67 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.210 67 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.210 67 G C 0.044 174.617 174.900 -0.545 0.000 1.005 67 G CA -0.011 44.876 45.100 -0.354 0.000 0.634 67 G HN 0.760 nan 8.290 nan 0.000 0.496 68 Q N 2.100 121.355 119.800 -0.908 0.000 3.383 68 Q HA 0.098 4.438 4.340 -0.000 0.000 0.396 68 Q C -2.084 173.566 176.000 -0.583 0.000 1.054 68 Q CA 0.329 55.324 55.803 -1.347 0.000 1.234 68 Q CB 0.368 28.832 28.738 -0.457 0.000 1.085 68 Q HN 0.362 nan 8.270 nan 0.000 0.473 69 P HA -0.026 nan 4.420 nan 0.000 0.268 69 P C -0.721 176.413 177.300 -0.276 0.000 1.205 69 P CA 0.139 63.028 63.100 -0.351 0.000 0.771 69 P CB 0.529 32.028 31.700 -0.334 0.000 0.858 70 L N 4.829 125.848 121.223 -0.341 0.000 2.397 70 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 70 L C -1.619 175.170 176.870 -0.135 0.000 1.148 70 L CA -1.841 52.844 54.840 -0.259 0.000 0.825 70 L CB 0.325 42.180 42.059 -0.339 0.000 1.117 70 L HN 0.258 nan 8.230 nan 0.000 0.456 71 P HA 0.133 nan 4.420 nan 0.000 0.274 71 P C -1.452 175.838 177.300 -0.018 0.000 1.231 71 P CA -0.481 62.614 63.100 -0.009 0.000 0.790 71 P CB 0.958 32.698 31.700 0.066 0.000 0.951 72 D N 0.457 120.849 120.400 -0.013 0.000 2.564 72 D HA 0.149 4.789 4.640 -0.000 0.000 0.273 72 D C 0.267 176.570 176.300 0.005 0.000 1.192 72 D CA -0.367 53.625 54.000 -0.014 0.000 1.080 72 D CB -0.361 40.427 40.800 -0.019 0.000 1.160 72 D HN 0.111 nan 8.370 nan 0.000 0.607 73 D N -0.792 119.609 120.400 0.001 0.000 2.234 73 D HA 0.066 4.706 4.640 -0.000 0.000 0.205 73 D C 1.886 178.187 176.300 0.002 0.000 0.962 73 D CA 1.491 55.494 54.000 0.004 0.000 0.855 73 D CB -0.395 40.404 40.800 -0.001 0.000 0.951 73 D HN 0.450 nan 8.370 nan 0.000 0.500 74 A N 0.997 123.817 122.820 -0.001 0.000 1.933 74 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 74 A C 1.699 179.284 177.584 0.002 0.000 1.175 74 A CA 1.511 53.546 52.037 -0.002 0.000 0.628 74 A CB -0.364 18.633 19.000 -0.004 0.000 0.814 74 A HN 0.043 nan 8.150 nan 0.000 0.444 75 D N -0.397 120.008 120.400 0.008 0.000 2.224 75 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 75 D C 1.504 177.829 176.300 0.040 0.000 0.965 75 D CA 0.839 54.852 54.000 0.021 0.000 0.852 75 D CB -0.033 40.781 40.800 0.024 0.000 0.947 75 D HN 0.452 nan 8.370 nan 0.000 0.494 76 L N 0.477 121.721 121.223 0.035 0.000 2.640 76 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 76 L C 0.491 177.348 176.870 -0.023 0.000 1.123 76 L CA -0.270 54.590 54.840 0.033 0.000 0.900 76 L CB 0.360 42.452 42.059 0.056 0.000 1.146 76 L HN -0.242 nan 8.230 nan 0.000 0.484 77 R N 1.364 121.853 120.500 -0.019 0.000 2.585 77 R HA -0.023 4.317 4.340 -0.000 0.000 0.275 77 R C 1.078 177.348 176.300 -0.051 0.000 1.018 77 R CA 0.142 56.224 56.100 -0.030 0.000 1.072 77 R CB 0.431 30.719 30.300 -0.019 0.000 0.953 77 R HN 0.150 nan 8.270 nan 0.000 0.419 78 K N 2.645 123.010 120.400 -0.059 0.000 2.002 78 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 78 K C 1.399 177.969 176.600 -0.051 0.000 1.048 78 K CA 1.793 58.037 56.287 -0.072 0.000 0.930 78 K CB 0.088 32.550 32.500 -0.064 0.000 0.714 78 K HN 0.491 nan 8.250 nan 0.000 0.438 79 E N 0.635 120.814 120.200 -0.034 0.000 2.463 79 E HA -0.147 4.203 4.350 -0.000 0.000 0.201 79 E C 0.695 177.285 176.600 -0.017 0.000 1.045 79 E CA 0.475 56.862 56.400 -0.022 0.000 0.872 79 E CB -0.203 29.487 29.700 -0.016 0.000 0.797 79 E HN 0.122 nan 8.360 nan 0.000 0.538 80 R N 1.500 121.987 120.500 -0.021 0.000 2.280 80 R HA 0.176 4.516 4.340 -0.000 0.000 0.326 80 R C -0.227 176.064 176.300 -0.014 0.000 1.080 80 R CA -0.211 55.883 56.100 -0.011 0.000 1.002 80 R CB 0.312 30.607 30.300 -0.009 0.000 1.136 80 R HN 0.038 nan 8.270 nan 0.000 0.509 81 S N 1.932 117.632 115.700 -0.001 0.000 2.822 81 S HA -0.106 4.364 4.470 -0.000 0.000 0.251 81 S C 0.029 174.645 174.600 0.026 0.000 1.441 81 S CA -0.111 58.094 58.200 0.009 0.000 0.983 81 S CB 0.248 63.465 63.200 0.027 0.000 0.910 81 S HN 0.669 nan 8.310 nan 0.000 0.557 82 D N 0.922 121.356 120.400 0.057 0.000 2.274 82 D HA 0.494 5.134 4.640 -0.000 0.000 0.239 82 D C 0.107 176.502 176.300 0.159 0.000 1.104 82 D CA -0.370 53.693 54.000 0.106 0.000 0.840 82 D CB 0.625 41.504 40.800 0.130 0.000 1.100 82 D HN 0.673 nan 8.370 nan 0.000 0.477 83 E N 1.794 122.062 120.200 0.113 0.000 2.233 83 E HA 0.477 4.827 4.350 -0.000 0.000 0.223 83 E C -0.500 176.044 176.600 -0.094 0.000 1.048 83 E CA -0.857 55.579 56.400 0.059 0.000 0.883 83 E CB 0.782 30.518 29.700 0.059 0.000 1.925 83 E HN 0.173 nan 8.360 nan 0.000 0.460 84 I N 1.634 122.067 120.570 -0.228 0.000 2.566 84 I HA 0.341 4.511 4.170 -0.000 0.000 0.303 84 I C -2.229 173.790 176.117 -0.162 0.000 0.983 84 I CA -2.386 58.683 61.300 -0.384 0.000 1.235 84 I CB 0.979 38.594 38.000 -0.642 0.000 1.386 84 I HN 0.217 nan 8.210 nan 0.000 0.494 85 P HA -0.000 nan 4.420 nan 0.000 0.268 85 P C 0.180 177.449 177.300 -0.052 0.000 1.208 85 P CA -0.023 63.045 63.100 -0.053 0.000 0.777 85 P CB 0.582 32.252 31.700 -0.050 0.000 0.875 86 E N 2.002 122.184 120.200 -0.030 0.000 2.013 86 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 86 E C 2.157 178.751 176.600 -0.010 0.000 1.018 86 E CA 2.227 58.616 56.400 -0.018 0.000 0.834 86 E CB -1.479 28.214 29.700 -0.012 0.000 0.770 86 E HN 0.485 nan 8.360 nan 0.000 0.459 87 A N 1.394 124.206 122.820 -0.014 0.000 1.929 87 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 87 A C 2.397 180.001 177.584 0.033 0.000 1.211 87 A CA 3.384 55.419 52.037 -0.003 0.000 0.657 87 A CB -1.130 17.852 19.000 -0.030 0.000 0.827 87 A HN 0.332 nan 8.150 nan 0.000 0.462 88 A N -0.700 122.127 122.820 0.012 0.000 1.841 88 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 88 A C 2.093 179.796 177.584 0.197 0.000 1.199 88 A CA 2.094 54.212 52.037 0.135 0.000 0.621 88 A CB -0.695 18.329 19.000 0.040 0.000 0.835 88 A HN 0.561 nan 8.150 nan 0.000 0.445 89 K N -0.875 119.559 120.400 0.057 0.000 2.032 89 K HA -0.295 4.025 4.320 -0.000 0.000 0.218 89 K C 2.109 178.724 176.600 0.025 0.000 1.054 89 K CA 2.109 58.404 56.287 0.014 0.000 0.941 89 K CB -0.341 32.153 32.500 -0.009 0.000 0.720 89 K HN 0.658 nan 8.250 nan 0.000 0.449 90 E N 0.432 120.651 120.200 0.031 0.000 2.108 90 E HA -0.247 4.103 4.350 -0.000 0.000 0.203 90 E C 1.948 178.569 176.600 0.035 0.000 1.022 90 E CA 1.811 58.227 56.400 0.027 0.000 0.823 90 E CB -0.100 29.616 29.700 0.027 0.000 0.744 90 E HN 0.283 nan 8.360 nan 0.000 0.456 91 I N -0.153 120.470 120.570 0.087 0.000 2.500 91 I HA -0.227 3.943 4.170 -0.000 0.000 0.252 91 I C 2.310 178.417 176.117 -0.016 0.000 1.142 91 I CA 0.568 61.923 61.300 0.092 0.000 1.451 91 I CB -0.076 38.076 38.000 0.254 0.000 1.093 91 I HN 0.203 nan 8.210 nan 0.000 0.430 92 M N 0.080 119.652 119.600 -0.047 0.000 2.080 92 M HA -0.233 4.247 4.480 -0.000 0.000 0.260 92 M C 2.480 178.672 176.300 -0.180 0.000 1.068 92 M CA 1.939 57.095 55.300 -0.240 0.000 1.109 92 M CB -0.578 31.871 32.600 -0.251 0.000 1.342 92 M HN 0.130 nan 8.290 nan 0.000 0.405 93 R N 0.545 120.988 120.500 -0.095 0.000 2.094 93 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 93 R C 2.011 178.275 176.300 -0.061 0.000 1.137 93 R CA 1.933 57.994 56.100 -0.066 0.000 0.943 93 R CB -0.724 29.556 30.300 -0.032 0.000 0.850 93 R HN 0.496 nan 8.270 nan 0.000 0.433 94 E N 0.834 121.005 120.200 -0.048 0.000 2.086 94 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 94 E C 1.967 178.533 176.600 -0.056 0.000 1.012 94 E CA 1.757 58.132 56.400 -0.041 0.000 0.812 94 E CB -0.189 29.495 29.700 -0.027 0.000 0.743 94 E HN 0.389 nan 8.360 nan 0.000 0.453 95 M N -0.997 118.550 119.600 -0.087 0.000 2.630 95 M HA 0.127 4.607 4.480 -0.000 0.000 0.254 95 M C 1.215 177.460 176.300 -0.091 0.000 1.092 95 M CA 1.230 56.471 55.300 -0.099 0.000 1.087 95 M CB 0.147 32.657 32.600 -0.149 0.000 1.453 95 M HN 0.302 nan 8.290 nan 0.000 0.509 96 G N 2.128 110.878 108.800 -0.084 0.000 2.135 96 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.183 96 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.183 96 G C -0.221 174.633 174.900 -0.076 0.000 1.004 96 G CA -0.545 44.518 45.100 -0.062 0.000 0.677 96 G HN 0.469 nan 8.290 nan 0.000 0.512 97 I N 1.250 121.742 120.570 -0.131 0.000 2.297 97 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 97 I C 0.374 176.422 176.117 -0.116 0.000 1.033 97 I CA -1.007 60.182 61.300 -0.184 0.000 1.253 97 I CB 1.231 38.985 38.000 -0.409 0.000 1.396 97 I HN 0.057 nan 8.210 nan 0.000 0.476 98 N N 9.166 127.857 118.700 -0.016 0.000 2.406 98 N HA 0.098 4.838 4.740 -0.000 0.000 0.269 98 N C -1.723 173.836 175.510 0.083 0.000 1.210 98 N CA -1.763 51.313 53.050 0.044 0.000 0.966 98 N CB 0.894 39.436 38.487 0.092 0.000 1.293 98 N HN 0.276 nan 8.380 nan 0.000 0.491 99 P HA -0.066 nan 4.420 nan 0.000 0.228 99 P C 0.295 177.688 177.300 0.154 0.000 1.151 99 P CA 1.033 64.173 63.100 0.066 0.000 0.770 99 P CB 0.410 32.117 31.700 0.012 0.000 0.786 100 E N -1.602 118.678 120.200 0.133 0.000 2.472 100 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 100 E C 1.356 178.046 176.600 0.149 0.000 1.033 100 E CA 0.946 57.425 56.400 0.133 0.000 0.886 100 E CB -0.440 29.311 29.700 0.084 0.000 0.944 100 E HN 0.397 nan 8.360 nan 0.000 0.492 101 T N -4.053 110.617 114.554 0.193 0.000 2.959 101 T HA 0.003 4.353 4.350 -0.000 0.000 0.254 101 T C 0.672 175.526 174.700 0.256 0.000 1.003 101 T CA -0.545 61.660 62.100 0.175 0.000 0.950 101 T CB -0.460 68.497 68.868 0.148 0.000 1.090 101 T HN 0.224 nan 8.240 nan 0.000 0.503 102 W N 3.992 125.358 121.300 0.110 0.000 2.761 102 W HA 0.004 4.664 4.660 0.000 0.000 0.375 102 W C -0.760 175.880 176.519 0.202 0.000 1.271 102 W CA 0.041 57.490 57.345 0.173 0.000 1.281 102 W CB -0.002 29.604 29.460 0.244 0.000 1.373 102 W HN 0.401 nan 8.180 nan 0.000 0.587 103 E N 5.797 125.784 120.200 -0.355 0.000 2.220 103 E HA -0.024 4.326 4.350 -0.000 0.000 0.272 103 E C -0.507 175.758 176.600 -0.557 0.000 1.099 103 E CA 0.282 56.431 56.400 -0.418 0.000 0.907 103 E CB 0.327 29.826 29.700 -0.334 0.000 1.022 103 E HN 0.410 nan 8.360 nan 0.000 0.428 104 Y N 0.000 120.145 120.300 -0.259 0.000 2.660 104 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 104 Y CA 0.000 58.035 58.100 -0.109 0.000 1.940 104 Y CB 0.000 38.569 38.460 0.182 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758