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 1mj2_1_C 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 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 E N -0.005 120.207 120.200 0.020 0.000 3.666 2 E HA 0.241 4.591 4.350 -0.000 0.000 0.230 2 E C -1.188 175.453 176.600 0.068 0.000 1.235 2 E CA -0.485 55.928 56.400 0.020 0.000 1.096 2 E CB -0.031 29.657 29.700 -0.018 0.000 1.287 2 E HN 0.448 nan 8.360 nan 0.000 0.406 3 W N 3.508 124.764 121.300 -0.074 0.000 2.287 3 W HA 0.234 4.894 4.660 -0.000 0.000 0.313 3 W C 1.472 177.946 176.519 -0.076 0.000 1.267 3 W CA 0.001 57.298 57.345 -0.080 0.000 1.201 3 W CB 1.549 30.971 29.460 -0.064 0.000 1.196 3 W HN 0.325 nan 8.180 nan 0.000 0.536 4 S N 3.718 119.073 115.700 -0.576 0.000 2.354 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.219 4 S C 1.536 175.489 174.600 -1.079 0.000 1.035 4 S CA 1.979 59.794 58.200 -0.641 0.000 1.037 4 S CB -0.865 62.098 63.200 -0.394 0.000 0.956 4 S HN 1.619 nan 8.310 nan 0.000 0.428 5 G N 0.230 107.880 108.800 -1.916 0.000 2.559 5 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.202 5 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.202 5 G C -0.442 173.722 174.900 -1.228 0.000 0.992 5 G CA -0.096 43.850 45.100 -1.923 0.000 0.764 5 G HN 0.571 nan 8.290 nan 0.000 0.525 6 E N 1.167 120.911 120.200 -0.759 0.000 1.861 6 E HA 0.351 4.701 4.350 -0.000 0.000 0.263 6 E C -0.371 176.391 176.600 0.270 0.000 1.137 6 E CA -0.883 55.302 56.400 -0.358 0.000 0.944 6 E CB 0.434 30.190 29.700 0.093 0.000 1.092 6 E HN 0.425 nan 8.360 nan 0.000 0.420 7 Y N 3.526 123.903 120.300 0.127 0.000 2.650 7 Y HA 0.045 4.595 4.550 -0.000 0.000 0.331 7 Y C -0.387 175.830 175.900 0.528 0.000 1.165 7 Y CA 0.118 58.473 58.100 0.425 0.000 1.473 7 Y CB 0.262 38.878 38.460 0.260 0.000 1.224 7 Y HN 0.365 nan 8.280 nan 0.000 0.533 8 I N 6.269 126.681 120.570 -0.262 0.000 2.339 8 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 8 I C 0.077 175.788 176.117 -0.677 0.000 0.994 8 I CA -0.693 60.482 61.300 -0.208 0.000 1.191 8 I CB 1.447 39.417 38.000 -0.051 0.000 1.343 8 I HN 0.563 nan 8.210 nan 0.000 0.458 9 S N 7.694 123.171 115.700 -0.371 0.000 2.516 9 S HA 0.209 4.679 4.470 -0.000 0.000 0.282 9 S C -1.439 172.968 174.600 -0.321 0.000 1.286 9 S CA -1.027 56.976 58.200 -0.328 0.000 1.066 9 S CB 0.720 64.020 63.200 0.167 0.000 0.884 9 S HN 0.411 nan 8.310 nan 0.000 0.491 10 P HA 0.122 nan 4.420 nan 0.000 0.236 10 P C -0.799 176.188 177.300 -0.522 0.000 1.177 10 P CA 0.654 63.395 63.100 -0.599 0.000 0.773 10 P CB 0.012 31.223 31.700 -0.815 0.000 0.878 11 Y N -0.131 120.160 120.300 -0.016 0.000 2.568 11 Y HA 0.674 5.224 4.550 0.000 0.000 0.327 11 Y C 0.792 176.739 175.900 0.077 0.000 1.163 11 Y CA -1.913 56.205 58.100 0.030 0.000 1.219 11 Y CB 0.350 38.838 38.460 0.048 0.000 1.308 11 Y HN -0.220 nan 8.280 nan 0.000 0.503 12 A N 0.088 123.068 122.820 0.266 0.000 2.306 12 A HA 0.440 4.760 4.320 -0.000 0.000 0.330 12 A C -0.464 177.250 177.584 0.216 0.000 1.146 12 A CA -0.941 51.211 52.037 0.192 0.000 0.827 12 A CB 0.395 19.482 19.000 0.145 0.000 1.178 12 A HN 0.699 nan 8.150 nan 0.000 0.490 13 E N 1.808 122.115 120.200 0.179 0.000 2.415 13 E HA -0.028 4.322 4.350 -0.000 0.000 0.260 13 E C -0.474 176.241 176.600 0.191 0.000 1.016 13 E CA 0.279 56.784 56.400 0.174 0.000 0.924 13 E CB 0.204 29.975 29.700 0.118 0.000 0.961 13 E HN 0.624 nan 8.360 nan 0.000 0.459 14 H N 1.317 120.436 119.070 0.081 0.000 3.001 14 H HA 0.077 4.633 4.556 -0.000 0.000 0.334 14 H C 1.427 176.780 175.328 0.042 0.000 1.034 14 H CA 1.478 57.560 56.048 0.056 0.000 1.420 14 H CB 0.468 30.255 29.762 0.043 0.000 1.405 14 H HN 0.734 nan 8.280 nan 0.000 0.593 15 G N 4.115 112.723 108.800 -0.319 0.000 2.320 15 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.242 15 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.242 15 G C 1.011 175.864 174.900 -0.079 0.000 1.033 15 G CA 0.565 45.510 45.100 -0.258 0.000 0.620 15 G HN 0.570 nan 8.290 nan 0.000 0.517 16 K N 0.823 121.219 120.400 -0.007 0.000 2.493 16 K HA 0.409 4.729 4.320 -0.000 0.000 0.207 16 K C 1.819 178.450 176.600 0.051 0.000 1.033 16 K CA 0.100 56.402 56.287 0.024 0.000 1.161 16 K CB 0.427 32.951 32.500 0.041 0.000 0.873 16 K HN 0.388 nan 8.250 nan 0.000 0.491 17 K N -0.200 120.236 120.400 0.061 0.000 2.098 17 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 17 K C 1.433 178.063 176.600 0.050 0.000 1.051 17 K CA 1.260 57.596 56.287 0.082 0.000 0.957 17 K CB 0.183 32.758 32.500 0.124 0.000 0.738 17 K HN 0.150 nan 8.250 nan 0.000 0.447 18 S N 1.509 117.228 115.700 0.031 0.000 2.537 18 S HA -0.135 4.335 4.470 -0.000 0.000 0.240 18 S C 1.248 175.858 174.600 0.016 0.000 0.981 18 S CA 1.203 59.415 58.200 0.020 0.000 0.948 18 S CB -0.286 62.919 63.200 0.009 0.000 0.759 18 S HN 0.424 nan 8.310 nan 0.000 0.531 19 E N 0.810 121.022 120.200 0.020 0.000 2.399 19 E HA 0.101 4.451 4.350 -0.000 0.000 0.206 19 E C 1.734 178.347 176.600 0.021 0.000 0.812 19 E CA -0.024 56.386 56.400 0.016 0.000 1.138 19 E CB -0.213 29.494 29.700 0.013 0.000 1.140 19 E HN 0.423 nan 8.360 nan 0.000 0.536 20 Q N 0.774 120.594 119.800 0.032 0.000 2.424 20 Q HA 0.139 4.479 4.340 -0.000 0.000 0.204 20 Q C -0.079 175.943 176.000 0.037 0.000 0.933 20 Q CA 0.301 56.126 55.803 0.037 0.000 0.929 20 Q CB 1.058 29.829 28.738 0.054 0.000 1.037 20 Q HN 0.006 nan 8.270 nan 0.000 0.511 21 V N 1.284 121.221 119.914 0.038 0.000 2.435 21 V HA 0.303 4.423 4.120 -0.000 0.000 0.290 21 V C -0.315 175.790 176.094 0.018 0.000 1.030 21 V CA -0.681 61.639 62.300 0.034 0.000 0.881 21 V CB 1.688 33.542 31.823 0.052 0.000 0.983 21 V HN -0.026 nan 8.190 nan 0.000 0.445 22 K N 3.211 123.614 120.400 0.005 0.000 2.221 22 K HA 0.627 4.947 4.320 -0.000 0.000 0.243 22 K C -0.663 175.932 176.600 -0.008 0.000 0.968 22 K CA -0.715 55.569 56.287 -0.005 0.000 0.846 22 K CB 1.401 33.891 32.500 -0.017 0.000 1.141 22 K HN 0.466 nan 8.250 nan 0.000 0.434 23 K N 2.604 122.997 120.400 -0.010 0.000 2.274 23 K HA 0.473 4.793 4.320 -0.000 0.000 0.262 23 K C -0.452 176.135 176.600 -0.022 0.000 0.961 23 K CA -0.591 55.688 56.287 -0.012 0.000 0.833 23 K CB 1.114 33.611 32.500 -0.005 0.000 1.102 23 K HN 0.609 nan 8.250 nan 0.000 0.436 24 I N -1.532 119.021 120.570 -0.029 0.000 2.740 24 I HA 0.424 4.594 4.170 -0.000 0.000 0.303 24 I C -0.255 175.843 176.117 -0.031 0.000 1.044 24 I CA -0.860 60.417 61.300 -0.038 0.000 1.064 24 I CB 2.145 40.109 38.000 -0.059 0.000 1.249 24 I HN 0.172 nan 8.210 nan 0.000 0.433 25 T N 4.134 118.670 114.554 -0.030 0.000 2.762 25 T HA 0.440 4.790 4.350 -0.000 0.000 0.303 25 T C -0.163 174.520 174.700 -0.028 0.000 0.977 25 T CA -0.330 61.756 62.100 -0.024 0.000 0.961 25 T CB 0.762 69.618 68.868 -0.019 0.000 0.944 25 T HN 0.366 nan 8.240 nan 0.000 0.481 26 V N 3.918 123.815 119.914 -0.027 0.000 2.394 26 V HA 0.340 4.460 4.120 -0.000 0.000 0.282 26 V C 0.377 176.460 176.094 -0.019 0.000 1.031 26 V CA -0.778 61.505 62.300 -0.029 0.000 0.881 26 V CB 1.630 33.433 31.823 -0.033 0.000 0.982 26 V HN 0.878 nan 8.190 nan 0.000 0.451 27 S N 6.115 121.805 115.700 -0.017 0.000 2.465 27 S HA 0.650 5.120 4.470 -0.000 0.000 0.279 27 S C -0.334 174.261 174.600 -0.008 0.000 1.201 27 S CA -0.250 57.944 58.200 -0.011 0.000 1.053 27 S CB 0.761 63.955 63.200 -0.010 0.000 0.953 27 S HN 0.675 nan 8.310 nan 0.000 0.488 28 I N 4.076 124.644 120.570 -0.004 0.000 2.499 28 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 28 I C -2.646 173.472 176.117 0.002 0.000 1.048 28 I CA -2.641 58.658 61.300 -0.000 0.000 1.062 28 I CB 1.886 39.886 38.000 0.000 0.000 1.238 28 I HN 0.374 nan 8.210 nan 0.000 0.426 29 P HA 0.106 nan 4.420 nan 0.000 0.264 29 P C 0.824 178.126 177.300 0.004 0.000 1.183 29 P CA -0.124 62.978 63.100 0.004 0.000 0.763 29 P CB 0.678 32.381 31.700 0.006 0.000 0.807 30 L N 1.685 122.910 121.223 0.004 0.000 2.187 30 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 30 L C 2.150 179.023 176.870 0.005 0.000 1.100 30 L CA 1.588 56.431 54.840 0.004 0.000 0.765 30 L CB -0.450 41.611 42.059 0.003 0.000 0.904 30 L HN 0.459 nan 8.230 nan 0.000 0.437 31 K N -0.420 119.983 120.400 0.005 0.000 2.148 31 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 31 K C 1.855 178.459 176.600 0.007 0.000 1.050 31 K CA 0.819 57.109 56.287 0.006 0.000 0.942 31 K CB 0.112 32.615 32.500 0.006 0.000 0.724 31 K HN 0.058 nan 8.250 nan 0.000 0.446 32 V N 0.629 120.548 119.914 0.008 0.000 2.488 32 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 32 V C 1.969 178.068 176.094 0.010 0.000 1.046 32 V CA 0.995 63.301 62.300 0.010 0.000 1.053 32 V CB -0.313 31.517 31.823 0.012 0.000 0.679 32 V HN 0.273 nan 8.190 nan 0.000 0.458 33 L N 1.040 122.267 121.223 0.008 0.000 2.079 33 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 33 L C 2.408 179.282 176.870 0.007 0.000 1.081 33 L CA 2.396 57.240 54.840 0.007 0.000 0.752 33 L CB -0.772 41.290 42.059 0.005 0.000 0.896 33 L HN 0.397 nan 8.230 nan 0.000 0.433 34 K N -0.271 120.133 120.400 0.007 0.000 2.025 34 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 34 K C 2.037 178.641 176.600 0.007 0.000 1.049 34 K CA 1.996 58.287 56.287 0.006 0.000 0.933 34 K CB -0.360 32.143 32.500 0.005 0.000 0.714 34 K HN 0.408 nan 8.250 nan 0.000 0.438 35 I N 1.015 121.589 120.570 0.007 0.000 2.226 35 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 35 I C 2.360 178.482 176.117 0.009 0.000 1.100 35 I CA 0.728 62.033 61.300 0.008 0.000 1.374 35 I CB -0.344 37.661 38.000 0.008 0.000 1.057 35 I HN 0.252 nan 8.210 nan 0.000 0.413 36 L N 0.502 121.731 121.223 0.011 0.000 1.994 36 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 36 L C 2.501 179.379 176.870 0.013 0.000 1.071 36 L CA 2.197 57.045 54.840 0.014 0.000 0.745 36 L CB -0.955 41.113 42.059 0.014 0.000 0.892 36 L HN 0.129 nan 8.230 nan 0.000 0.431 37 T N -0.567 113.994 114.554 0.011 0.000 2.788 37 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 37 T C 1.507 176.213 174.700 0.009 0.000 1.044 37 T CA 1.457 63.563 62.100 0.011 0.000 1.139 37 T CB -0.412 68.461 68.868 0.008 0.000 0.867 37 T HN 0.377 nan 8.240 nan 0.000 0.454 38 D N 0.640 121.044 120.400 0.008 0.000 2.144 38 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 38 D C 2.229 178.534 176.300 0.007 0.000 0.978 38 D CA 0.923 54.926 54.000 0.006 0.000 0.833 38 D CB -0.245 40.558 40.800 0.005 0.000 0.961 38 D HN 0.367 nan 8.370 nan 0.000 0.470 39 E N 0.879 121.084 120.200 0.009 0.000 2.150 39 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 39 E C 1.999 178.607 176.600 0.014 0.000 0.985 39 E CA 0.833 57.238 56.400 0.010 0.000 0.814 39 E CB -0.019 29.688 29.700 0.010 0.000 0.752 39 E HN 0.148 nan 8.360 nan 0.000 0.466 40 R N -0.547 119.963 120.500 0.017 0.000 2.066 40 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 40 R C 1.971 178.279 176.300 0.012 0.000 1.131 40 R CA 1.936 58.048 56.100 0.020 0.000 0.955 40 R CB -0.573 29.739 30.300 0.020 0.000 0.851 40 R HN 0.174 nan 8.270 nan 0.000 0.432 41 T N 0.817 115.376 114.554 0.009 0.000 2.684 41 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 41 T C 1.783 176.485 174.700 0.003 0.000 1.036 41 T CA 1.536 63.639 62.100 0.005 0.000 1.148 41 T CB -0.275 68.596 68.868 0.004 0.000 0.863 41 T HN 0.323 nan 8.240 nan 0.000 0.436 42 R N 0.686 121.189 120.500 0.004 0.000 2.083 42 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 42 R C 2.676 178.977 176.300 0.002 0.000 1.137 42 R CA 1.449 57.550 56.100 0.002 0.000 0.951 42 R CB -0.115 30.187 30.300 0.003 0.000 0.851 42 R HN 0.337 nan 8.270 nan 0.000 0.434 43 R N 0.262 120.766 120.500 0.006 0.000 2.091 43 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 43 R C 2.378 178.675 176.300 -0.005 0.000 1.136 43 R CA 1.630 57.733 56.100 0.006 0.000 0.959 43 R CB -0.171 30.140 30.300 0.019 0.000 0.856 43 R HN 0.203 nan 8.270 nan 0.000 0.437 44 K N 0.278 120.675 120.400 -0.004 0.000 1.965 44 K HA -0.141 4.179 4.320 -0.000 0.000 0.218 44 K C 1.874 178.467 176.600 -0.011 0.000 1.048 44 K CA 1.920 58.201 56.287 -0.010 0.000 0.960 44 K CB -0.319 32.177 32.500 -0.006 0.000 0.732 44 K HN 0.144 nan 8.250 nan 0.000 0.444 45 V N -0.953 118.956 119.914 -0.007 0.000 3.330 45 V HA -0.114 4.006 4.120 -0.000 0.000 0.273 45 V C 0.152 176.241 176.094 -0.009 0.000 1.179 45 V CA 1.625 63.921 62.300 -0.007 0.000 1.174 45 V CB -0.846 30.974 31.823 -0.005 0.000 0.794 45 V HN 0.291 nan 8.190 nan 0.000 0.527 46 N N 0.374 119.068 118.700 -0.010 0.000 2.241 46 N HA 0.274 5.014 4.740 -0.000 0.000 0.238 46 N C 0.245 175.745 175.510 -0.016 0.000 1.244 46 N CA -0.047 52.996 53.050 -0.011 0.000 0.880 46 N CB 0.197 38.680 38.487 -0.007 0.000 1.179 46 N HN 0.340 nan 8.380 nan 0.000 0.513 47 N N 0.786 119.473 118.700 -0.021 0.000 2.708 47 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 47 N C -0.930 174.556 175.510 -0.039 0.000 1.097 47 N CA 0.803 53.834 53.050 -0.031 0.000 0.710 47 N CB -1.023 37.447 38.487 -0.027 0.000 1.032 47 N HN 0.400 nan 8.380 nan 0.000 0.551 48 L N 0.267 121.470 121.223 -0.034 0.000 2.421 48 L HA 0.343 4.683 4.340 -0.000 0.000 0.263 48 L C 1.492 178.319 176.870 -0.073 0.000 1.122 48 L CA -0.554 54.265 54.840 -0.036 0.000 0.804 48 L CB 0.789 42.844 42.059 -0.007 0.000 1.150 48 L HN -0.044 nan 8.230 nan 0.000 0.457 49 R N -0.227 120.200 120.500 -0.123 0.000 2.652 49 R HA 0.199 4.539 4.340 -0.000 0.000 0.272 49 R C -0.178 175.987 176.300 -0.226 0.000 1.162 49 R CA -0.659 55.255 56.100 -0.310 0.000 1.199 49 R CB 0.180 30.119 30.300 -0.602 0.000 1.166 49 R HN 0.612 nan 8.270 nan 0.000 0.597 50 H N -1.662 117.341 119.070 -0.111 0.000 2.604 50 H HA -0.167 4.389 4.556 -0.000 0.000 0.321 50 H C -0.513 174.808 175.328 -0.012 0.000 1.132 50 H CA 0.614 56.619 56.048 -0.071 0.000 1.129 50 H CB -1.594 28.145 29.762 -0.038 0.000 1.526 50 H HN 0.666 nan 8.280 nan 0.000 0.415 51 A N 1.377 124.214 122.820 0.029 0.000 3.117 51 A HA 0.363 4.683 4.320 -0.000 0.000 0.255 51 A C 1.139 178.743 177.584 0.034 0.000 1.583 51 A CA 0.500 52.554 52.037 0.027 0.000 1.234 51 A CB -0.162 18.834 19.000 -0.006 0.000 1.076 51 A HN 0.527 nan 8.150 nan 0.000 0.653 52 T N -3.888 110.703 114.554 0.062 0.000 2.906 52 T HA 0.395 4.745 4.350 -0.000 0.000 0.295 52 T C 0.557 175.290 174.700 0.056 0.000 1.075 52 T CA -0.756 61.376 62.100 0.053 0.000 1.005 52 T CB 1.212 70.117 68.868 0.061 0.000 1.136 52 T HN 0.062 nan 8.240 nan 0.000 0.498 53 N N 0.913 119.637 118.700 0.040 0.000 2.171 53 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 53 N C 2.092 177.623 175.510 0.036 0.000 1.021 53 N CA 1.225 54.295 53.050 0.033 0.000 0.854 53 N CB -0.656 37.844 38.487 0.022 0.000 0.994 53 N HN 0.632 nan 8.380 nan 0.000 0.426 54 S N 1.024 116.747 115.700 0.038 0.000 2.359 54 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 54 S C 1.757 176.387 174.600 0.050 0.000 1.035 54 S CA 1.143 59.364 58.200 0.034 0.000 1.018 54 S CB -0.215 63.008 63.200 0.038 0.000 0.876 54 S HN 0.426 nan 8.310 nan 0.000 0.448 55 E N 0.763 121.016 120.200 0.088 0.000 2.051 55 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 55 E C 2.122 178.770 176.600 0.081 0.000 0.991 55 E CA 0.901 57.379 56.400 0.129 0.000 0.799 55 E CB -0.284 29.556 29.700 0.234 0.000 0.748 55 E HN 0.359 nan 8.360 nan 0.000 0.449 56 L N 0.754 122.021 121.223 0.074 0.000 2.043 56 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 56 L C 2.429 179.319 176.870 0.032 0.000 1.075 56 L CA 1.065 55.934 54.840 0.048 0.000 0.752 56 L CB -0.318 41.766 42.059 0.042 0.000 0.891 56 L HN 0.210 nan 8.230 nan 0.000 0.432 57 L N -1.643 119.599 121.223 0.033 0.000 2.056 57 L HA -0.240 4.100 4.340 -0.000 0.000 0.207 57 L C 2.660 179.556 176.870 0.043 0.000 1.078 57 L CA 1.027 55.888 54.840 0.034 0.000 0.749 57 L CB -0.538 41.529 42.059 0.013 0.000 0.901 57 L HN 0.418 nan 8.230 nan 0.000 0.433 58 C N 0.052 119.359 119.300 0.012 0.000 2.440 58 C HA -0.125 4.335 4.460 -0.000 0.000 0.278 58 C C 2.603 177.582 174.990 -0.019 0.000 1.295 58 C CA 0.613 59.628 59.018 -0.004 0.000 1.738 58 C CB -0.716 26.989 27.740 -0.058 0.000 1.987 58 C HN 0.525 nan 8.230 nan 0.000 0.492 59 E N 1.286 121.442 120.200 -0.073 0.000 2.047 59 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 59 E C 2.387 178.979 176.600 -0.013 0.000 0.987 59 E CA 1.303 57.637 56.400 -0.110 0.000 0.799 59 E CB -0.317 29.320 29.700 -0.106 0.000 0.752 59 E HN 0.643 nan 8.360 nan 0.000 0.449 60 A N 1.079 123.921 122.820 0.037 0.000 1.940 60 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 60 A C 1.988 179.660 177.584 0.146 0.000 1.176 60 A CA 1.200 53.292 52.037 0.092 0.000 0.631 60 A CB -0.669 18.383 19.000 0.086 0.000 0.814 60 A HN 0.320 nan 8.150 nan 0.000 0.446 61 F N 0.497 120.449 119.950 0.003 0.000 2.084 61 F HA -0.050 4.477 4.527 -0.000 0.000 0.296 61 F C 1.901 177.717 175.800 0.025 0.000 1.111 61 F CA 1.510 59.512 58.000 0.003 0.000 1.224 61 F CB -0.298 38.675 39.000 -0.045 0.000 0.991 61 F HN 0.114 nan 8.300 nan 0.000 0.471 62 L N -0.313 120.851 121.223 -0.097 0.000 2.191 62 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 62 L C 2.455 179.222 176.870 -0.172 0.000 1.103 62 L CA 1.699 56.435 54.840 -0.173 0.000 0.769 62 L CB -1.044 40.942 42.059 -0.121 0.000 0.908 62 L HN 0.344 nan 8.230 nan 0.000 0.438 63 H N 0.034 118.977 119.070 -0.211 0.000 2.372 63 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 63 H C 2.141 177.354 175.328 -0.191 0.000 1.065 63 H CA 1.370 57.284 56.048 -0.223 0.000 1.364 63 H CB 0.142 29.796 29.762 -0.181 0.000 1.406 63 H HN 0.182 nan 8.280 nan 0.000 0.521 64 A N 0.064 122.684 122.820 -0.333 0.000 1.898 64 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 64 A C 2.289 179.679 177.584 -0.323 0.000 1.181 64 A CA 1.379 53.213 52.037 -0.339 0.000 0.620 64 A CB -1.147 17.780 19.000 -0.121 0.000 0.819 64 A HN 0.518 nan 8.150 nan 0.000 0.442 65 F N 1.190 120.802 119.950 -0.563 0.000 2.074 65 F HA -0.111 4.416 4.527 -0.000 0.000 0.293 65 F C 2.851 178.472 175.800 -0.298 0.000 1.116 65 F CA 2.411 60.105 58.000 -0.510 0.000 1.212 65 F CB -0.493 38.022 39.000 -0.809 0.000 0.998 65 F HN 0.312 nan 8.300 nan 0.000 0.471 66 T N -2.754 111.707 114.554 -0.156 0.000 3.054 66 T HA 0.268 4.618 4.350 -0.000 0.000 0.259 66 T C 1.650 176.300 174.700 -0.084 0.000 1.092 66 T CA 0.753 62.804 62.100 -0.082 0.000 1.121 66 T CB -0.187 68.753 68.868 0.120 0.000 0.912 66 T HN 0.720 nan 8.240 nan 0.000 0.489 67 G N 1.911 110.539 108.800 -0.287 0.000 2.141 67 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 67 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 67 G C -0.117 174.477 174.900 -0.510 0.000 0.982 67 G CA 0.134 45.028 45.100 -0.343 0.000 0.662 67 G HN 1.080 nan 8.290 nan 0.000 0.527 68 Q N 0.709 120.022 119.800 -0.812 0.000 2.332 68 Q HA 0.551 4.891 4.340 -0.000 0.000 0.263 68 Q C -2.274 173.364 176.000 -0.604 0.000 0.979 68 Q CA -1.793 53.121 55.803 -1.482 0.000 0.885 68 Q CB 1.068 29.075 28.738 -1.217 0.000 1.218 68 Q HN 0.250 nan 8.270 nan 0.000 0.405 69 P HA -0.092 nan 4.420 nan 0.000 0.265 69 P C -0.477 176.684 177.300 -0.231 0.000 1.187 69 P CA 0.346 63.290 63.100 -0.261 0.000 0.766 69 P CB 0.540 32.109 31.700 -0.218 0.000 0.820 70 L N 4.606 125.658 121.223 -0.285 0.000 2.475 70 L HA 0.340 4.680 4.340 -0.000 0.000 0.253 70 L C -1.568 175.220 176.870 -0.137 0.000 1.198 70 L CA -1.808 52.880 54.840 -0.254 0.000 0.814 70 L CB -0.083 41.754 42.059 -0.369 0.000 1.134 70 L HN 0.307 nan 8.230 nan 0.000 0.478 71 P HA 0.174 nan 4.420 nan 0.000 0.290 71 P C -1.615 175.669 177.300 -0.026 0.000 1.276 71 P CA -0.561 62.525 63.100 -0.024 0.000 0.808 71 P CB 1.194 32.917 31.700 0.039 0.000 0.966 72 D N 1.146 121.534 120.400 -0.020 0.000 2.466 72 D HA 0.093 4.733 4.640 -0.000 0.000 0.262 72 D C 0.501 176.801 176.300 0.001 0.000 1.177 72 D CA -0.284 53.706 54.000 -0.018 0.000 1.035 72 D CB 0.091 40.878 40.800 -0.022 0.000 1.105 72 D HN 0.074 nan 8.370 nan 0.000 0.551 73 D N -0.256 120.144 120.400 -0.000 0.000 2.123 73 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 73 D C 1.956 178.260 176.300 0.006 0.000 0.992 73 D CA 2.248 56.252 54.000 0.005 0.000 0.833 73 D CB -0.713 40.087 40.800 -0.000 0.000 0.954 73 D HN 0.550 nan 8.370 nan 0.000 0.455 74 A N 1.274 124.095 122.820 0.002 0.000 1.908 74 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 74 A C 1.750 179.339 177.584 0.008 0.000 1.181 74 A CA 1.885 53.923 52.037 0.002 0.000 0.627 74 A CB -0.478 18.522 19.000 -0.000 0.000 0.818 74 A HN 0.057 nan 8.150 nan 0.000 0.445 75 D N -0.169 120.238 120.400 0.012 0.000 2.263 75 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 75 D C 1.372 177.701 176.300 0.049 0.000 0.971 75 D CA 0.703 54.717 54.000 0.024 0.000 0.867 75 D CB -0.273 40.538 40.800 0.019 0.000 0.929 75 D HN 0.457 nan 8.370 nan 0.000 0.492 76 L N 0.407 121.658 121.223 0.047 0.000 2.660 76 L HA 0.122 4.462 4.340 -0.000 0.000 0.238 76 L C 1.702 178.571 176.870 -0.002 0.000 1.161 76 L CA 0.236 55.112 54.840 0.060 0.000 0.937 76 L CB 0.072 42.168 42.059 0.062 0.000 1.122 76 L HN -0.093 nan 8.230 nan 0.000 0.435 77 R N -0.944 119.554 120.500 -0.004 0.000 2.394 77 R HA 0.181 4.521 4.340 -0.000 0.000 0.220 77 R C 0.301 176.590 176.300 -0.019 0.000 0.887 77 R CA -0.220 55.866 56.100 -0.023 0.000 1.034 77 R CB 0.592 30.883 30.300 -0.014 0.000 1.179 77 R HN 0.219 nan 8.270 nan 0.000 0.561 78 K N 1.516 121.917 120.400 0.002 0.000 2.219 78 K HA 0.113 4.433 4.320 -0.000 0.000 0.258 78 K C 0.268 176.875 176.600 0.012 0.000 1.008 78 K CA -0.176 56.120 56.287 0.014 0.000 0.928 78 K CB 0.771 33.289 32.500 0.030 0.000 0.983 78 K HN -0.163 nan 8.250 nan 0.000 0.484 79 E N 1.227 121.442 120.200 0.024 0.000 2.283 79 E HA 0.095 4.444 4.350 -0.000 0.000 0.267 79 E C 0.824 177.474 176.600 0.084 0.000 1.045 79 E CA -0.392 56.025 56.400 0.028 0.000 0.884 79 E CB 1.109 30.824 29.700 0.025 0.000 1.106 79 E HN 0.337 nan 8.360 nan 0.000 0.408 80 R N 0.437 120.997 120.500 0.099 0.000 2.316 80 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 80 R C 1.829 178.285 176.300 0.261 0.000 1.137 80 R CA 0.852 57.070 56.100 0.198 0.000 1.012 80 R CB -0.865 29.551 30.300 0.194 0.000 0.859 80 R HN 0.412 nan 8.270 nan 0.000 0.474 81 S N -0.193 115.608 115.700 0.167 0.000 2.387 81 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 81 S C 0.830 175.545 174.600 0.192 0.000 1.026 81 S CA 0.859 59.147 58.200 0.147 0.000 0.972 81 S CB 0.089 63.340 63.200 0.085 0.000 0.814 81 S HN 0.160 nan 8.310 nan 0.000 0.477 82 D N 1.088 121.586 120.400 0.163 0.000 2.634 82 D HA 0.179 4.819 4.640 -0.000 0.000 0.318 82 D C 0.716 177.082 176.300 0.109 0.000 1.226 82 D CA -0.318 53.766 54.000 0.139 0.000 0.899 82 D CB 0.316 41.164 40.800 0.081 0.000 1.025 82 D HN 0.492 nan 8.370 nan 0.000 0.501 83 E N 1.460 121.744 120.200 0.141 0.000 2.170 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 83 E C 0.462 176.981 176.600 -0.135 0.000 0.981 83 E CA 0.089 56.519 56.400 0.049 0.000 0.830 83 E CB 0.217 29.992 29.700 0.124 0.000 0.775 83 E HN 0.389 nan 8.360 nan 0.000 0.470 84 I N 3.883 124.219 120.570 -0.390 0.000 2.741 84 I HA -0.004 4.166 4.170 -0.000 0.000 0.288 84 I C -2.046 173.927 176.117 -0.240 0.000 1.192 84 I CA -1.596 59.334 61.300 -0.618 0.000 1.426 84 I CB 0.058 37.664 38.000 -0.656 0.000 1.367 84 I HN 0.013 nan 8.210 nan 0.000 0.563 85 P HA -0.046 nan 4.420 nan 0.000 0.265 85 P C 0.513 177.775 177.300 -0.062 0.000 1.187 85 P CA 0.053 63.108 63.100 -0.075 0.000 0.766 85 P CB 0.500 32.158 31.700 -0.069 0.000 0.820 86 E N 2.672 122.853 120.200 -0.032 0.000 2.070 86 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 86 E C 2.024 178.622 176.600 -0.004 0.000 1.004 86 E CA 2.083 58.474 56.400 -0.015 0.000 0.805 86 E CB -1.017 28.680 29.700 -0.006 0.000 0.744 86 E HN 0.532 nan 8.360 nan 0.000 0.451 87 A N 1.158 123.973 122.820 -0.008 0.000 2.024 87 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 87 A C 2.349 179.960 177.584 0.045 0.000 1.164 87 A CA 2.064 54.106 52.037 0.009 0.000 0.643 87 A CB -0.440 18.554 19.000 -0.010 0.000 0.806 87 A HN 0.270 nan 8.150 nan 0.000 0.451 88 A N -0.415 122.420 122.820 0.024 0.000 1.930 88 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 88 A C 2.075 179.779 177.584 0.201 0.000 1.176 88 A CA 1.576 53.691 52.037 0.131 0.000 0.632 88 A CB -0.292 18.694 19.000 -0.023 0.000 0.819 88 A HN 0.507 nan 8.150 nan 0.000 0.445 89 K N -0.482 119.955 120.400 0.062 0.000 2.097 89 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 89 K C 2.077 178.699 176.600 0.038 0.000 1.050 89 K CA 1.419 57.726 56.287 0.034 0.000 0.938 89 K CB -0.046 32.459 32.500 0.009 0.000 0.718 89 K HN 0.423 nan 8.250 nan 0.000 0.442 90 E N 1.299 121.525 120.200 0.044 0.000 2.077 90 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 90 E C 1.643 178.268 176.600 0.041 0.000 0.989 90 E CA 1.251 57.672 56.400 0.035 0.000 0.800 90 E CB -0.103 29.616 29.700 0.032 0.000 0.746 90 E HN 0.249 nan 8.360 nan 0.000 0.452 91 I N -0.294 120.331 120.570 0.091 0.000 2.353 91 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 91 I C 2.385 178.490 176.117 -0.020 0.000 1.119 91 I CA 0.856 62.211 61.300 0.092 0.000 1.417 91 I CB -0.173 37.990 38.000 0.273 0.000 1.078 91 I HN 0.185 nan 8.210 nan 0.000 0.421 92 M N -0.190 119.391 119.600 -0.031 0.000 2.108 92 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 92 M C 2.435 178.664 176.300 -0.118 0.000 1.066 92 M CA 1.721 56.914 55.300 -0.178 0.000 1.107 92 M CB -0.404 32.097 32.600 -0.165 0.000 1.356 92 M HN 0.133 nan 8.290 nan 0.000 0.406 93 R N 0.244 120.714 120.500 -0.050 0.000 2.088 93 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 93 R C 2.038 178.315 176.300 -0.039 0.000 1.136 93 R CA 1.678 57.760 56.100 -0.031 0.000 0.926 93 R CB -1.127 29.169 30.300 -0.008 0.000 0.837 93 R HN 0.478 nan 8.270 nan 0.000 0.429 94 E N 0.864 121.045 120.200 -0.032 0.000 2.393 94 E HA -0.212 4.138 4.350 -0.000 0.000 0.201 94 E C 1.293 177.860 176.600 -0.055 0.000 1.025 94 E CA 1.077 57.458 56.400 -0.032 0.000 0.856 94 E CB 0.062 29.751 29.700 -0.019 0.000 0.771 94 E HN 0.134 nan 8.360 nan 0.000 0.526 95 M N -1.036 118.510 119.600 -0.089 0.000 2.428 95 M HA 0.196 4.676 4.480 -0.000 0.000 0.239 95 M C 1.107 177.343 176.300 -0.107 0.000 1.121 95 M CA 0.953 56.177 55.300 -0.126 0.000 1.019 95 M CB 0.889 33.355 32.600 -0.224 0.000 1.485 95 M HN 0.230 nan 8.290 nan 0.000 0.484 96 G N 0.564 109.321 108.800 -0.072 0.000 2.195 96 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 96 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 96 G C 0.195 175.074 174.900 -0.036 0.000 0.984 96 G CA 0.169 45.241 45.100 -0.046 0.000 0.633 96 G HN 0.448 nan 8.290 nan 0.000 0.525 97 I N 1.519 122.045 120.570 -0.072 0.000 2.342 97 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 97 I C 0.320 176.433 176.117 -0.006 0.000 1.010 97 I CA -0.959 60.314 61.300 -0.045 0.000 1.308 97 I CB 1.308 39.194 38.000 -0.190 0.000 1.400 97 I HN 0.119 nan 8.210 nan 0.000 0.488 98 N N 9.085 127.824 118.700 0.066 0.000 2.405 98 N HA 0.176 4.916 4.740 -0.000 0.000 0.260 98 N C -1.880 173.704 175.510 0.124 0.000 1.152 98 N CA -1.953 51.143 53.050 0.077 0.000 0.948 98 N CB 1.082 39.620 38.487 0.085 0.000 1.111 98 N HN 0.218 nan 8.380 nan 0.000 0.485 99 P HA -0.128 nan 4.420 nan 0.000 0.215 99 P C 0.664 178.078 177.300 0.190 0.000 1.153 99 P CA 1.189 64.360 63.100 0.117 0.000 0.853 99 P CB 0.279 32.012 31.700 0.056 0.000 0.788 100 E N -0.653 119.626 120.200 0.131 0.000 2.267 100 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 100 E C 1.559 178.231 176.600 0.119 0.000 0.998 100 E CA 1.858 58.328 56.400 0.116 0.000 0.830 100 E CB -1.222 28.523 29.700 0.076 0.000 0.751 100 E HN 0.456 nan 8.360 nan 0.000 0.491 101 T N -3.549 111.093 114.554 0.146 0.000 3.001 101 T HA -0.005 4.345 4.350 -0.000 0.000 0.251 101 T C 0.573 175.356 174.700 0.138 0.000 1.040 101 T CA -0.573 61.593 62.100 0.110 0.000 0.985 101 T CB -0.173 68.749 68.868 0.090 0.000 1.011 101 T HN 0.195 nan 8.240 nan 0.000 0.509 102 W N 3.537 124.867 121.300 0.050 0.000 2.469 102 W HA 0.381 5.040 4.660 -0.000 0.000 0.321 102 W C -0.460 176.094 176.519 0.058 0.000 1.415 102 W CA -0.251 57.147 57.345 0.088 0.000 1.308 102 W CB 0.171 29.726 29.460 0.158 0.000 1.368 102 W HN 0.273 nan 8.180 nan 0.000 0.546 103 E N 5.535 125.405 120.200 -0.550 0.000 2.249 103 E HA 0.258 4.608 4.350 -0.000 0.000 0.280 103 E C -1.090 175.255 176.600 -0.425 0.000 1.016 103 E CA -0.283 55.814 56.400 -0.506 0.000 0.830 103 E CB 0.828 30.298 29.700 -0.383 0.000 1.081 103 E HN 0.350 nan 8.360 nan 0.000 0.395 104 Y N 0.000 120.312 120.300 0.021 0.000 2.660 104 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 104 Y CA 0.000 58.205 58.100 0.174 0.000 1.940 104 Y CB 0.000 38.791 38.460 0.552 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758