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 1mjo_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 0.017 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 E N 2.078 122.294 120.200 0.027 0.000 4.090 2 E HA 0.107 4.457 4.350 -0.000 0.000 0.235 2 E C -1.056 175.587 176.600 0.072 0.000 1.187 2 E CA -0.470 55.944 56.400 0.023 0.000 1.308 2 E CB 0.152 29.843 29.700 -0.015 0.000 1.222 2 E HN 0.595 nan 8.360 nan 0.000 0.414 3 W N 3.084 124.337 121.300 -0.077 0.000 2.287 3 W HA 0.244 4.904 4.660 -0.000 0.000 0.313 3 W C 1.425 177.900 176.519 -0.074 0.000 1.267 3 W CA 0.057 57.354 57.345 -0.081 0.000 1.201 3 W CB 1.605 31.024 29.460 -0.068 0.000 1.196 3 W HN 0.253 nan 8.180 nan 0.000 0.536 4 S N 3.537 118.925 115.700 -0.521 0.000 2.399 4 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 4 S C 1.662 175.658 174.600 -1.007 0.000 1.022 4 S CA 1.324 59.174 58.200 -0.583 0.000 0.983 4 S CB -0.585 62.418 63.200 -0.328 0.000 0.803 4 S HN 1.731 nan 8.310 nan 0.000 0.480 5 G N 0.714 108.210 108.800 -2.175 0.000 2.194 5 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.236 5 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.236 5 G C -0.129 173.974 174.900 -1.327 0.000 0.987 5 G CA 0.073 43.858 45.100 -2.192 0.000 0.635 5 G HN 0.606 nan 8.290 nan 0.000 0.520 6 E N 0.751 120.489 120.200 -0.771 0.000 1.979 6 E HA 0.333 4.683 4.350 -0.000 0.000 0.285 6 E C 0.117 176.926 176.600 0.347 0.000 1.188 6 E CA -0.867 55.383 56.400 -0.251 0.000 1.214 6 E CB -0.006 29.785 29.700 0.153 0.000 1.210 6 E HN 0.491 nan 8.360 nan 0.000 0.477 7 Y N 2.300 122.739 120.300 0.231 0.000 2.895 7 Y HA -0.098 4.452 4.550 -0.000 0.000 0.334 7 Y C -0.266 175.966 175.900 0.552 0.000 1.261 7 Y CA 0.566 58.966 58.100 0.500 0.000 1.560 7 Y CB 0.266 38.911 38.460 0.308 0.000 1.253 7 Y HN 0.283 nan 8.280 nan 0.000 0.582 8 I N 6.147 126.532 120.570 -0.308 0.000 2.406 8 I HA 0.137 4.306 4.170 -0.000 0.000 0.290 8 I C -0.169 175.526 176.117 -0.703 0.000 0.999 8 I CA -0.812 60.346 61.300 -0.237 0.000 1.124 8 I CB 1.703 39.667 38.000 -0.061 0.000 1.289 8 I HN 0.549 nan 8.210 nan 0.000 0.441 9 S N 7.483 122.985 115.700 -0.330 0.000 2.510 9 S HA 0.265 4.735 4.470 -0.000 0.000 0.279 9 S C -1.376 173.046 174.600 -0.298 0.000 1.284 9 S CA -1.102 56.940 58.200 -0.263 0.000 1.059 9 S CB 0.676 64.008 63.200 0.220 0.000 0.901 9 S HN 0.449 nan 8.310 nan 0.000 0.491 10 P HA 0.130 nan 4.420 nan 0.000 0.245 10 P C -0.840 176.159 177.300 -0.502 0.000 1.212 10 P CA 0.390 63.160 63.100 -0.552 0.000 0.774 10 P CB -0.086 31.210 31.700 -0.674 0.000 0.999 11 Y N 0.146 120.448 120.300 0.004 0.000 2.602 11 Y HA 0.672 5.222 4.550 -0.000 0.000 0.330 11 Y C 0.720 176.669 175.900 0.082 0.000 1.114 11 Y CA -1.890 56.234 58.100 0.040 0.000 1.182 11 Y CB 0.536 39.026 38.460 0.050 0.000 1.305 11 Y HN -0.185 nan 8.280 nan 0.000 0.502 12 A N 0.182 123.165 122.820 0.271 0.000 2.320 12 A HA 0.488 4.808 4.320 -0.000 0.000 0.334 12 A C -0.498 177.210 177.584 0.207 0.000 1.147 12 A CA -0.942 51.209 52.037 0.191 0.000 0.820 12 A CB 0.465 19.552 19.000 0.144 0.000 1.218 12 A HN 0.710 nan 8.150 nan 0.000 0.482 13 E N 1.528 121.829 120.200 0.168 0.000 2.376 13 E HA 0.020 4.370 4.350 -0.000 0.000 0.266 13 E C -0.556 176.159 176.600 0.191 0.000 1.009 13 E CA 0.108 56.607 56.400 0.165 0.000 0.902 13 E CB 0.378 30.145 29.700 0.111 0.000 0.972 13 E HN 0.637 nan 8.360 nan 0.000 0.439 14 H N 0.784 119.896 119.070 0.071 0.000 2.871 14 H HA 0.093 4.649 4.556 -0.000 0.000 0.355 14 H C 1.457 176.807 175.328 0.036 0.000 1.092 14 H CA 1.421 57.499 56.048 0.049 0.000 1.420 14 H CB 0.679 30.464 29.762 0.037 0.000 1.400 14 H HN 0.741 nan 8.280 nan 0.000 0.604 15 G N 3.600 112.229 108.800 -0.284 0.000 2.328 15 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.256 15 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.256 15 G C 0.820 175.677 174.900 -0.071 0.000 1.014 15 G CA 0.707 45.682 45.100 -0.207 0.000 0.620 15 G HN 0.631 nan 8.290 nan 0.000 0.530 16 K N 0.154 120.551 120.400 -0.006 0.000 2.455 16 K HA 0.299 4.619 4.320 -0.000 0.000 0.206 16 K C 1.604 178.228 176.600 0.041 0.000 1.027 16 K CA -0.251 56.047 56.287 0.019 0.000 1.113 16 K CB 0.511 33.031 32.500 0.033 0.000 0.850 16 K HN 0.198 nan 8.250 nan 0.000 0.503 17 K N 0.957 121.389 120.400 0.053 0.000 2.155 17 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 17 K C 1.962 178.589 176.600 0.044 0.000 1.052 17 K CA 1.369 57.701 56.287 0.075 0.000 0.948 17 K CB 0.098 32.667 32.500 0.115 0.000 0.728 17 K HN 0.140 nan 8.250 nan 0.000 0.448 18 S N 1.373 117.086 115.700 0.022 0.000 2.419 18 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 18 S C 1.581 176.188 174.600 0.012 0.000 1.016 18 S CA 1.123 59.330 58.200 0.013 0.000 0.974 18 S CB -0.183 63.017 63.200 -0.000 0.000 0.786 18 S HN 0.413 nan 8.310 nan 0.000 0.492 19 E N 0.965 121.174 120.200 0.014 0.000 2.290 19 E HA 0.096 4.446 4.350 -0.000 0.000 0.197 19 E C 1.959 178.570 176.600 0.017 0.000 0.948 19 E CA 0.259 56.667 56.400 0.012 0.000 0.895 19 E CB -0.115 29.590 29.700 0.010 0.000 0.865 19 E HN 0.537 nan 8.360 nan 0.000 0.486 20 Q N 0.524 120.341 119.800 0.028 0.000 2.384 20 Q HA 0.129 4.469 4.340 -0.000 0.000 0.207 20 Q C -0.140 175.880 176.000 0.033 0.000 0.904 20 Q CA 0.159 55.982 55.803 0.033 0.000 0.933 20 Q CB 1.183 29.950 28.738 0.049 0.000 1.077 20 Q HN 0.010 nan 8.270 nan 0.000 0.522 21 V N 1.549 121.484 119.914 0.035 0.000 2.398 21 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 21 V C -0.238 175.866 176.094 0.017 0.000 1.026 21 V CA -0.627 61.693 62.300 0.033 0.000 0.868 21 V CB 1.522 33.375 31.823 0.050 0.000 0.982 21 V HN -0.018 nan 8.190 nan 0.000 0.443 22 K N 3.387 123.790 120.400 0.006 0.000 2.238 22 K HA 0.641 4.961 4.320 -0.000 0.000 0.239 22 K C -0.579 176.017 176.600 -0.007 0.000 0.987 22 K CA -0.792 55.493 56.287 -0.004 0.000 0.857 22 K CB 1.145 33.635 32.500 -0.016 0.000 1.154 22 K HN 0.397 nan 8.250 nan 0.000 0.439 23 K N 2.064 122.459 120.400 -0.009 0.000 2.182 23 K HA 0.530 4.850 4.320 -0.000 0.000 0.262 23 K C -0.209 176.379 176.600 -0.021 0.000 0.957 23 K CA -0.509 55.772 56.287 -0.010 0.000 0.842 23 K CB 0.895 33.392 32.500 -0.005 0.000 1.099 23 K HN 0.690 nan 8.250 nan 0.000 0.438 24 I N -1.938 118.617 120.570 -0.026 0.000 2.730 24 I HA 0.419 4.589 4.170 -0.000 0.000 0.298 24 I C -0.402 175.698 176.117 -0.028 0.000 1.089 24 I CA -0.829 60.450 61.300 -0.035 0.000 1.041 24 I CB 2.340 40.307 38.000 -0.055 0.000 1.235 24 I HN 0.145 nan 8.210 nan 0.000 0.423 25 T N 4.381 118.919 114.554 -0.027 0.000 2.733 25 T HA 0.481 4.831 4.350 -0.000 0.000 0.294 25 T C -0.167 174.518 174.700 -0.025 0.000 0.956 25 T CA -0.318 61.770 62.100 -0.021 0.000 0.987 25 T CB 1.037 69.895 68.868 -0.016 0.000 0.920 25 T HN 0.380 nan 8.240 nan 0.000 0.470 26 V N 3.760 123.661 119.914 -0.022 0.000 2.398 26 V HA 0.373 4.493 4.120 -0.000 0.000 0.286 26 V C 0.286 176.371 176.094 -0.014 0.000 1.026 26 V CA -0.844 61.442 62.300 -0.024 0.000 0.868 26 V CB 1.845 33.652 31.823 -0.027 0.000 0.982 26 V HN 0.883 nan 8.190 nan 0.000 0.443 27 S N 5.808 121.500 115.700 -0.013 0.000 2.465 27 S HA 0.643 5.113 4.470 -0.000 0.000 0.279 27 S C -0.348 174.250 174.600 -0.004 0.000 1.201 27 S CA -0.208 57.988 58.200 -0.007 0.000 1.053 27 S CB 0.584 63.780 63.200 -0.007 0.000 0.953 27 S HN 0.669 nan 8.310 nan 0.000 0.488 28 I N 4.404 124.973 120.570 -0.000 0.000 2.499 28 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 28 I C -2.610 173.510 176.117 0.005 0.000 1.048 28 I CA -2.626 58.676 61.300 0.003 0.000 1.062 28 I CB 1.936 39.938 38.000 0.004 0.000 1.238 28 I HN 0.377 nan 8.210 nan 0.000 0.426 29 P HA 0.143 nan 4.420 nan 0.000 0.266 29 P C 0.720 178.024 177.300 0.006 0.000 1.195 29 P CA -0.180 62.923 63.100 0.006 0.000 0.768 29 P CB 0.693 32.398 31.700 0.008 0.000 0.838 30 L N 1.561 122.787 121.223 0.005 0.000 2.127 30 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 30 L C 2.225 179.099 176.870 0.006 0.000 1.089 30 L CA 1.564 56.407 54.840 0.005 0.000 0.757 30 L CB -0.540 41.521 42.059 0.004 0.000 0.899 30 L HN 0.442 nan 8.230 nan 0.000 0.434 31 K N -0.304 120.100 120.400 0.006 0.000 2.148 31 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 31 K C 1.863 178.468 176.600 0.008 0.000 1.050 31 K CA 0.897 57.188 56.287 0.007 0.000 0.942 31 K CB 0.114 32.618 32.500 0.007 0.000 0.724 31 K HN 0.063 nan 8.250 nan 0.000 0.446 32 V N 0.618 120.537 119.914 0.010 0.000 2.535 32 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 32 V C 1.935 178.036 176.094 0.012 0.000 1.045 32 V CA 0.940 63.247 62.300 0.012 0.000 1.058 32 V CB -0.232 31.600 31.823 0.014 0.000 0.689 32 V HN 0.291 nan 8.190 nan 0.000 0.461 33 L N 0.992 122.221 121.223 0.010 0.000 2.131 33 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 33 L C 2.360 179.235 176.870 0.009 0.000 1.092 33 L CA 2.251 57.097 54.840 0.009 0.000 0.759 33 L CB -0.718 41.345 42.059 0.008 0.000 0.903 33 L HN 0.363 nan 8.230 nan 0.000 0.435 34 K N -0.325 120.080 120.400 0.008 0.000 2.062 34 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 34 K C 2.045 178.649 176.600 0.008 0.000 1.051 34 K CA 1.829 58.121 56.287 0.007 0.000 0.941 34 K CB -0.282 32.222 32.500 0.006 0.000 0.719 34 K HN 0.412 nan 8.250 nan 0.000 0.440 35 I N 1.171 121.746 120.570 0.009 0.000 2.226 35 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 35 I C 2.343 178.466 176.117 0.010 0.000 1.100 35 I CA 0.629 61.934 61.300 0.009 0.000 1.374 35 I CB -0.288 37.718 38.000 0.009 0.000 1.057 35 I HN 0.240 nan 8.210 nan 0.000 0.413 36 L N 0.439 121.670 121.223 0.013 0.000 1.994 36 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 36 L C 2.497 179.376 176.870 0.015 0.000 1.071 36 L CA 2.227 57.077 54.840 0.016 0.000 0.745 36 L CB -0.990 41.080 42.059 0.017 0.000 0.892 36 L HN 0.151 nan 8.230 nan 0.000 0.431 37 T N -0.527 114.035 114.554 0.013 0.000 2.720 37 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 37 T C 1.545 176.252 174.700 0.011 0.000 1.037 37 T CA 1.522 63.630 62.100 0.012 0.000 1.144 37 T CB -0.470 68.404 68.868 0.010 0.000 0.864 37 T HN 0.385 nan 8.240 nan 0.000 0.444 38 D N 0.583 120.989 120.400 0.009 0.000 2.144 38 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 38 D C 2.221 178.526 176.300 0.007 0.000 0.984 38 D CA 1.007 55.011 54.000 0.007 0.000 0.834 38 D CB -0.269 40.535 40.800 0.005 0.000 0.955 38 D HN 0.399 nan 8.370 nan 0.000 0.465 39 E N 0.756 120.961 120.200 0.009 0.000 2.150 39 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 39 E C 2.000 178.609 176.600 0.015 0.000 0.985 39 E CA 0.805 57.211 56.400 0.010 0.000 0.814 39 E CB -0.010 29.696 29.700 0.010 0.000 0.752 39 E HN 0.153 nan 8.360 nan 0.000 0.466 40 R N -0.533 119.978 120.500 0.018 0.000 2.066 40 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 40 R C 1.944 178.252 176.300 0.013 0.000 1.131 40 R CA 1.933 58.045 56.100 0.021 0.000 0.955 40 R CB -0.576 29.738 30.300 0.022 0.000 0.851 40 R HN 0.171 nan 8.270 nan 0.000 0.432 41 T N 0.781 115.341 114.554 0.010 0.000 2.720 41 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 41 T C 1.766 176.468 174.700 0.003 0.000 1.037 41 T CA 1.521 63.624 62.100 0.005 0.000 1.144 41 T CB -0.257 68.614 68.868 0.004 0.000 0.864 41 T HN 0.329 nan 8.240 nan 0.000 0.444 42 R N 0.634 121.136 120.500 0.004 0.000 2.091 42 R HA -0.043 4.297 4.340 -0.000 0.000 0.238 42 R C 2.641 178.942 176.300 0.002 0.000 1.136 42 R CA 1.311 57.413 56.100 0.002 0.000 0.959 42 R CB -0.064 30.237 30.300 0.003 0.000 0.856 42 R HN 0.314 nan 8.270 nan 0.000 0.437 43 R N 0.097 120.601 120.500 0.006 0.000 2.073 43 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 43 R C 2.350 178.646 176.300 -0.006 0.000 1.134 43 R CA 1.130 57.233 56.100 0.005 0.000 0.952 43 R CB -0.181 30.130 30.300 0.017 0.000 0.850 43 R HN -0.023 nan 8.270 nan 0.000 0.433 44 K N 0.704 121.102 120.400 -0.004 0.000 2.001 44 K HA -0.128 4.192 4.320 -0.000 0.000 0.214 44 K C 1.907 178.500 176.600 -0.011 0.000 1.050 44 K CA 1.875 58.156 56.287 -0.010 0.000 0.934 44 K CB -0.610 31.887 32.500 -0.005 0.000 0.718 44 K HN 0.236 nan 8.250 nan 0.000 0.443 45 V N -1.487 118.422 119.914 -0.007 0.000 3.510 45 V HA 0.016 4.136 4.120 -0.000 0.000 0.270 45 V C 0.420 176.509 176.094 -0.009 0.000 1.201 45 V CA 1.342 63.638 62.300 -0.008 0.000 1.166 45 V CB -0.701 31.119 31.823 -0.005 0.000 0.825 45 V HN 0.177 nan 8.190 nan 0.000 0.484 46 N N 0.844 119.537 118.700 -0.010 0.000 2.200 46 N HA 0.274 5.014 4.740 -0.000 0.000 0.224 46 N C 0.248 175.748 175.510 -0.016 0.000 1.179 46 N CA -0.017 53.026 53.050 -0.011 0.000 0.877 46 N CB 0.142 38.624 38.487 -0.008 0.000 1.072 46 N HN 0.357 nan 8.380 nan 0.000 0.519 47 N N 0.712 119.399 118.700 -0.021 0.000 2.725 47 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 47 N C -1.038 174.448 175.510 -0.041 0.000 1.103 47 N CA 0.783 53.815 53.050 -0.031 0.000 0.707 47 N CB -1.117 37.353 38.487 -0.028 0.000 1.043 47 N HN 0.376 nan 8.380 nan 0.000 0.553 48 L N 0.406 121.607 121.223 -0.037 0.000 2.379 48 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 48 L C 1.412 178.233 176.870 -0.083 0.000 1.084 48 L CA -0.665 54.150 54.840 -0.043 0.000 0.802 48 L CB 0.879 42.930 42.059 -0.013 0.000 1.175 48 L HN -0.077 nan 8.230 nan 0.000 0.448 49 R N 0.207 120.621 120.500 -0.144 0.000 2.738 49 R HA 0.184 4.524 4.340 -0.000 0.000 0.275 49 R C -0.115 176.021 176.300 -0.273 0.000 1.121 49 R CA -0.656 55.240 56.100 -0.340 0.000 1.207 49 R CB 0.097 30.023 30.300 -0.622 0.000 1.141 49 R HN 0.630 nan 8.270 nan 0.000 0.571 50 H N -1.950 117.042 119.070 -0.130 0.000 2.770 50 H HA -0.157 4.399 4.556 -0.000 0.000 0.309 50 H C -0.519 174.796 175.328 -0.022 0.000 1.206 50 H CA 0.588 56.577 56.048 -0.098 0.000 1.147 50 H CB -1.729 27.977 29.762 -0.093 0.000 1.422 50 H HN 0.707 nan 8.280 nan 0.000 0.420 51 A N 1.411 124.245 122.820 0.023 0.000 3.118 51 A HA 0.417 4.737 4.320 -0.000 0.000 0.256 51 A C 1.066 178.670 177.584 0.033 0.000 1.667 51 A CA 0.555 52.608 52.037 0.026 0.000 1.338 51 A CB -0.192 18.804 19.000 -0.006 0.000 1.127 51 A HN 0.492 nan 8.150 nan 0.000 0.634 52 T N -3.467 111.124 114.554 0.061 0.000 2.903 52 T HA 0.377 4.727 4.350 -0.000 0.000 0.299 52 T C 0.527 175.262 174.700 0.059 0.000 1.093 52 T CA -0.760 61.373 62.100 0.054 0.000 1.002 52 T CB 1.208 70.113 68.868 0.062 0.000 1.127 52 T HN 0.073 nan 8.240 nan 0.000 0.488 53 N N 0.989 119.715 118.700 0.043 0.000 2.188 53 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 53 N C 2.039 177.575 175.510 0.044 0.000 1.018 53 N CA 1.234 54.307 53.050 0.038 0.000 0.858 53 N CB -0.579 37.924 38.487 0.026 0.000 0.989 53 N HN 0.625 nan 8.380 nan 0.000 0.426 54 S N 0.828 116.556 115.700 0.047 0.000 2.359 54 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 54 S C 1.736 176.377 174.600 0.068 0.000 1.035 54 S CA 1.094 59.322 58.200 0.047 0.000 1.018 54 S CB -0.181 63.048 63.200 0.050 0.000 0.876 54 S HN 0.427 nan 8.310 nan 0.000 0.448 55 E N 0.683 120.947 120.200 0.107 0.000 2.106 55 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 55 E C 2.041 178.708 176.600 0.112 0.000 0.984 55 E CA 0.738 57.233 56.400 0.160 0.000 0.806 55 E CB -0.209 29.645 29.700 0.257 0.000 0.750 55 E HN 0.379 nan 8.360 nan 0.000 0.458 56 L N 0.568 121.844 121.223 0.089 0.000 2.083 56 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 56 L C 2.295 179.193 176.870 0.046 0.000 1.083 56 L CA 0.873 55.750 54.840 0.061 0.000 0.752 56 L CB -0.204 41.885 42.059 0.050 0.000 0.899 56 L HN 0.202 nan 8.230 nan 0.000 0.433 57 L N -1.721 119.530 121.223 0.046 0.000 2.109 57 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 57 L C 2.628 179.535 176.870 0.061 0.000 1.086 57 L CA 0.783 55.652 54.840 0.047 0.000 0.760 57 L CB -0.484 41.591 42.059 0.026 0.000 0.910 57 L HN 0.379 nan 8.230 nan 0.000 0.437 58 C N 0.059 119.379 119.300 0.034 0.000 2.446 58 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 58 C C 2.623 177.614 174.990 0.001 0.000 1.275 58 C CA 0.565 59.595 59.018 0.019 0.000 1.727 58 C CB -0.643 27.080 27.740 -0.027 0.000 2.010 58 C HN 0.514 nan 8.230 nan 0.000 0.486 59 E N 1.189 121.359 120.200 -0.050 0.000 2.051 59 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 59 E C 2.357 178.950 176.600 -0.012 0.000 0.991 59 E CA 1.402 57.746 56.400 -0.094 0.000 0.799 59 E CB -0.284 29.370 29.700 -0.078 0.000 0.748 59 E HN 0.656 nan 8.360 nan 0.000 0.449 60 A N 0.829 123.672 122.820 0.038 0.000 1.933 60 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 60 A C 1.963 179.629 177.584 0.136 0.000 1.175 60 A CA 1.004 53.091 52.037 0.084 0.000 0.628 60 A CB -0.615 18.432 19.000 0.078 0.000 0.814 60 A HN 0.326 nan 8.150 nan 0.000 0.444 61 F N 0.549 120.505 119.950 0.010 0.000 2.113 61 F HA -0.056 4.471 4.527 -0.000 0.000 0.297 61 F C 1.853 177.674 175.800 0.034 0.000 1.103 61 F CA 1.476 59.484 58.000 0.013 0.000 1.248 61 F CB -0.242 38.738 39.000 -0.033 0.000 0.999 61 F HN 0.119 nan 8.300 nan 0.000 0.475 62 L N -0.430 120.743 121.223 -0.083 0.000 2.141 62 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 62 L C 2.490 179.265 176.870 -0.159 0.000 1.094 62 L CA 1.624 56.370 54.840 -0.156 0.000 0.763 62 L CB -1.045 40.950 42.059 -0.107 0.000 0.908 62 L HN 0.298 nan 8.230 nan 0.000 0.437 63 H N 0.225 119.175 119.070 -0.199 0.000 2.357 63 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 63 H C 2.107 177.322 175.328 -0.189 0.000 1.082 63 H CA 1.559 57.481 56.048 -0.210 0.000 1.342 63 H CB 0.159 29.823 29.762 -0.163 0.000 1.389 63 H HN 0.230 nan 8.280 nan 0.000 0.511 64 A N -0.202 122.446 122.820 -0.288 0.000 1.897 64 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 64 A C 2.291 179.694 177.584 -0.302 0.000 1.181 64 A CA 1.194 53.044 52.037 -0.311 0.000 0.620 64 A CB -1.077 17.845 19.000 -0.130 0.000 0.821 64 A HN 0.520 nan 8.150 nan 0.000 0.443 65 F N 1.355 120.984 119.950 -0.535 0.000 2.128 65 F HA -0.111 4.416 4.527 -0.000 0.000 0.295 65 F C 2.732 178.368 175.800 -0.272 0.000 1.100 65 F CA 2.327 60.043 58.000 -0.473 0.000 1.260 65 F CB -0.237 38.313 39.000 -0.750 0.000 1.009 65 F HN 0.325 nan 8.300 nan 0.000 0.476 66 T N -3.509 110.954 114.554 -0.151 0.000 3.040 66 T HA 0.325 4.675 4.350 -0.000 0.000 0.252 66 T C 1.717 176.364 174.700 -0.088 0.000 1.064 66 T CA 0.698 62.752 62.100 -0.077 0.000 1.110 66 T CB 0.068 69.000 68.868 0.107 0.000 0.921 66 T HN 0.603 nan 8.240 nan 0.000 0.480 67 G N 1.893 110.520 108.800 -0.289 0.000 2.175 67 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 67 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 67 G C -0.023 174.551 174.900 -0.543 0.000 0.982 67 G CA 0.116 45.004 45.100 -0.353 0.000 0.641 67 G HN 1.079 nan 8.290 nan 0.000 0.527 68 Q N 1.035 120.317 119.800 -0.864 0.000 2.337 68 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 68 Q C -2.237 173.411 176.000 -0.588 0.000 1.002 68 Q CA -1.457 53.462 55.803 -1.474 0.000 0.888 68 Q CB 0.759 28.768 28.738 -1.214 0.000 1.222 68 Q HN 0.261 nan 8.270 nan 0.000 0.400 69 P HA -0.070 nan 4.420 nan 0.000 0.267 69 P C -0.619 176.572 177.300 -0.182 0.000 1.201 69 P CA 0.275 63.243 63.100 -0.220 0.000 0.775 69 P CB 0.503 32.081 31.700 -0.202 0.000 0.854 70 L N 3.525 124.613 121.223 -0.226 0.000 2.399 70 L HA 0.427 4.767 4.340 -0.000 0.000 0.265 70 L C -1.660 175.140 176.870 -0.118 0.000 1.089 70 L CA -2.025 52.685 54.840 -0.217 0.000 0.802 70 L CB 0.348 42.201 42.059 -0.344 0.000 1.180 70 L HN 0.297 nan 8.230 nan 0.000 0.454 71 P HA 0.138 nan 4.420 nan 0.000 0.280 71 P C -1.557 175.731 177.300 -0.021 0.000 1.244 71 P CA -0.514 62.576 63.100 -0.016 0.000 0.784 71 P CB 0.921 32.649 31.700 0.048 0.000 0.913 72 D N 1.385 121.774 120.400 -0.019 0.000 2.451 72 D HA 0.072 4.712 4.640 -0.000 0.000 0.259 72 D C 0.541 176.841 176.300 0.000 0.000 1.201 72 D CA -0.323 53.667 54.000 -0.017 0.000 1.028 72 D CB 0.079 40.867 40.800 -0.020 0.000 1.095 72 D HN 0.088 nan 8.370 nan 0.000 0.539 73 D N -0.310 120.089 120.400 -0.001 0.000 2.123 73 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 73 D C 1.982 178.285 176.300 0.005 0.000 0.992 73 D CA 2.218 56.220 54.000 0.004 0.000 0.833 73 D CB -0.702 40.097 40.800 -0.001 0.000 0.954 73 D HN 0.546 nan 8.370 nan 0.000 0.455 74 A N 1.214 124.035 122.820 0.001 0.000 1.908 74 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 74 A C 1.778 179.366 177.584 0.006 0.000 1.181 74 A CA 1.817 53.855 52.037 0.001 0.000 0.627 74 A CB -0.450 18.549 19.000 -0.002 0.000 0.818 74 A HN 0.072 nan 8.150 nan 0.000 0.445 75 D N -0.082 120.324 120.400 0.011 0.000 2.218 75 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 75 D C 1.427 177.755 176.300 0.047 0.000 0.976 75 D CA 0.794 54.807 54.000 0.022 0.000 0.853 75 D CB -0.253 40.558 40.800 0.018 0.000 0.939 75 D HN 0.464 nan 8.370 nan 0.000 0.481 76 L N 0.540 121.791 121.223 0.047 0.000 2.693 76 L HA 0.087 4.427 4.340 -0.000 0.000 0.242 76 L C 1.863 178.731 176.870 -0.004 0.000 1.157 76 L CA 0.233 55.107 54.840 0.057 0.000 0.929 76 L CB 0.035 42.130 42.059 0.060 0.000 1.103 76 L HN -0.108 nan 8.230 nan 0.000 0.430 77 R N -0.508 119.990 120.500 -0.004 0.000 2.394 77 R HA 0.167 4.507 4.340 -0.000 0.000 0.220 77 R C 0.205 176.494 176.300 -0.018 0.000 0.887 77 R CA -0.135 55.952 56.100 -0.022 0.000 1.034 77 R CB 0.487 30.779 30.300 -0.014 0.000 1.179 77 R HN 0.262 nan 8.270 nan 0.000 0.561 78 K N 1.741 122.142 120.400 0.001 0.000 2.237 78 K HA 0.137 4.457 4.320 -0.000 0.000 0.270 78 K C 0.238 176.847 176.600 0.015 0.000 1.015 78 K CA -0.311 55.984 56.287 0.013 0.000 0.949 78 K CB 1.213 33.729 32.500 0.026 0.000 0.976 78 K HN -0.110 nan 8.250 nan 0.000 0.472 79 E N 1.532 121.743 120.200 0.020 0.000 2.371 79 E HA 0.031 4.381 4.350 -0.000 0.000 0.257 79 E C 0.832 177.480 176.600 0.079 0.000 1.134 79 E CA -0.261 56.152 56.400 0.022 0.000 0.919 79 E CB 0.765 30.476 29.700 0.018 0.000 1.025 79 E HN 0.355 nan 8.360 nan 0.000 0.438 80 R N 0.271 120.828 120.500 0.096 0.000 2.355 80 R HA -0.093 4.247 4.340 -0.000 0.000 0.219 80 R C 1.925 178.376 176.300 0.253 0.000 1.107 80 R CA 0.839 57.056 56.100 0.195 0.000 1.021 80 R CB -0.922 29.489 30.300 0.185 0.000 0.852 80 R HN 0.433 nan 8.270 nan 0.000 0.475 81 S N -0.836 114.965 115.700 0.168 0.000 2.470 81 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 81 S C 0.627 175.348 174.600 0.202 0.000 1.006 81 S CA 0.524 58.818 58.200 0.157 0.000 0.934 81 S CB 0.292 63.545 63.200 0.089 0.000 0.778 81 S HN 0.112 nan 8.310 nan 0.000 0.517 82 D N 1.167 121.671 120.400 0.174 0.000 2.772 82 D HA 0.144 4.784 4.640 -0.000 0.000 0.326 82 D C 0.663 177.018 176.300 0.092 0.000 1.207 82 D CA -0.268 53.814 54.000 0.137 0.000 0.777 82 D CB 0.474 41.323 40.800 0.081 0.000 1.169 82 D HN 0.541 nan 8.370 nan 0.000 0.506 83 E N 0.806 121.069 120.200 0.106 0.000 2.318 83 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 83 E C 0.363 176.876 176.600 -0.145 0.000 0.998 83 E CA 0.008 56.431 56.400 0.039 0.000 0.859 83 E CB 0.239 30.031 29.700 0.153 0.000 0.812 83 E HN 0.359 nan 8.360 nan 0.000 0.492 84 I N 3.806 124.142 120.570 -0.390 0.000 2.662 84 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 84 I C -2.045 173.910 176.117 -0.270 0.000 1.161 84 I CA -1.782 59.145 61.300 -0.622 0.000 1.415 84 I CB 0.072 37.655 38.000 -0.694 0.000 1.385 84 I HN -0.047 nan 8.210 nan 0.000 0.552 85 P HA -0.080 nan 4.420 nan 0.000 0.263 85 P C 0.557 177.810 177.300 -0.079 0.000 1.175 85 P CA 0.170 63.216 63.100 -0.090 0.000 0.761 85 P CB 0.466 32.120 31.700 -0.076 0.000 0.794 86 E N 3.023 123.196 120.200 -0.044 0.000 2.097 86 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 86 E C 1.981 178.571 176.600 -0.016 0.000 1.000 86 E CA 2.045 58.429 56.400 -0.026 0.000 0.804 86 E CB -0.834 28.858 29.700 -0.014 0.000 0.740 86 E HN 0.532 nan 8.360 nan 0.000 0.454 87 A N 0.888 123.697 122.820 -0.017 0.000 2.070 87 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 87 A C 2.299 179.900 177.584 0.028 0.000 1.159 87 A CA 1.759 53.795 52.037 -0.001 0.000 0.656 87 A CB -0.304 18.687 19.000 -0.014 0.000 0.800 87 A HN 0.254 nan 8.150 nan 0.000 0.453 88 A N -0.313 122.512 122.820 0.009 0.000 1.935 88 A HA 0.008 4.328 4.320 -0.000 0.000 0.214 88 A C 2.051 179.731 177.584 0.159 0.000 1.178 88 A CA 1.397 53.496 52.037 0.104 0.000 0.640 88 A CB -0.281 18.694 19.000 -0.042 0.000 0.825 88 A HN 0.470 nan 8.150 nan 0.000 0.447 89 K N -0.419 120.000 120.400 0.031 0.000 2.057 89 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 89 K C 2.081 178.692 176.600 0.018 0.000 1.049 89 K CA 1.617 57.907 56.287 0.005 0.000 0.931 89 K CB -0.052 32.439 32.500 -0.015 0.000 0.714 89 K HN 0.464 nan 8.250 nan 0.000 0.440 90 E N 1.215 121.432 120.200 0.029 0.000 2.072 90 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 90 E C 1.677 178.295 176.600 0.030 0.000 0.985 90 E CA 1.193 57.607 56.400 0.023 0.000 0.801 90 E CB -0.101 29.612 29.700 0.022 0.000 0.750 90 E HN 0.239 nan 8.360 nan 0.000 0.452 91 I N -0.188 120.429 120.570 0.079 0.000 2.315 91 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 91 I C 2.399 178.501 176.117 -0.025 0.000 1.117 91 I CA 0.894 62.243 61.300 0.082 0.000 1.404 91 I CB -0.170 37.978 38.000 0.248 0.000 1.071 91 I HN 0.201 nan 8.210 nan 0.000 0.419 92 M N -0.139 119.435 119.600 -0.044 0.000 2.108 92 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 92 M C 2.447 178.663 176.300 -0.141 0.000 1.066 92 M CA 1.875 57.055 55.300 -0.199 0.000 1.107 92 M CB -0.324 32.155 32.600 -0.202 0.000 1.356 92 M HN 0.105 nan 8.290 nan 0.000 0.406 93 R N -0.046 120.412 120.500 -0.069 0.000 2.080 93 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 93 R C 2.089 178.360 176.300 -0.048 0.000 1.137 93 R CA 1.683 57.756 56.100 -0.045 0.000 0.943 93 R CB -0.839 29.449 30.300 -0.019 0.000 0.846 93 R HN 0.499 nan 8.270 nan 0.000 0.431 94 E N 0.830 121.005 120.200 -0.042 0.000 2.401 94 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 94 E C 1.556 178.120 176.600 -0.061 0.000 1.023 94 E CA 1.030 57.407 56.400 -0.039 0.000 0.859 94 E CB 0.086 29.772 29.700 -0.025 0.000 0.780 94 E HN 0.215 nan 8.360 nan 0.000 0.523 95 M N -0.975 118.568 119.600 -0.096 0.000 2.510 95 M HA 0.173 4.653 4.480 -0.000 0.000 0.256 95 M C 1.239 177.475 176.300 -0.107 0.000 1.132 95 M CA 1.183 56.406 55.300 -0.129 0.000 1.105 95 M CB 0.977 33.442 32.600 -0.224 0.000 1.375 95 M HN 0.272 nan 8.290 nan 0.000 0.477 96 G N 0.359 109.109 108.800 -0.084 0.000 2.184 96 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.206 96 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.206 96 G C 0.085 174.956 174.900 -0.047 0.000 0.995 96 G CA -0.191 44.877 45.100 -0.054 0.000 0.651 96 G HN 0.392 nan 8.290 nan 0.000 0.511 97 I N 1.566 122.081 120.570 -0.092 0.000 2.331 97 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 97 I C 0.181 176.276 176.117 -0.035 0.000 0.998 97 I CA -0.990 60.262 61.300 -0.080 0.000 1.267 97 I CB 1.368 39.205 38.000 -0.272 0.000 1.386 97 I HN 0.085 nan 8.210 nan 0.000 0.476 98 N N 9.176 127.907 118.700 0.052 0.000 2.401 98 N HA 0.195 4.935 4.740 -0.000 0.000 0.255 98 N C -1.883 173.697 175.510 0.118 0.000 1.110 98 N CA -2.144 50.948 53.050 0.070 0.000 0.949 98 N CB 1.156 39.694 38.487 0.086 0.000 1.110 98 N HN 0.221 nan 8.380 nan 0.000 0.490 99 P HA -0.106 nan 4.420 nan 0.000 0.217 99 P C 0.526 177.941 177.300 0.191 0.000 1.150 99 P CA 1.128 64.293 63.100 0.107 0.000 0.832 99 P CB 0.304 32.023 31.700 0.032 0.000 0.787 100 E N -0.725 119.555 120.200 0.133 0.000 2.463 100 E HA -0.088 4.262 4.350 -0.000 0.000 0.201 100 E C 1.173 177.853 176.600 0.134 0.000 1.045 100 E CA 1.528 58.002 56.400 0.124 0.000 0.872 100 E CB -0.969 28.779 29.700 0.080 0.000 0.797 100 E HN 0.455 nan 8.360 nan 0.000 0.538 101 T N -4.439 110.219 114.554 0.173 0.000 3.087 101 T HA 0.014 4.364 4.350 -0.000 0.000 0.283 101 T C 0.210 175.025 174.700 0.191 0.000 0.956 101 T CA -0.646 61.538 62.100 0.141 0.000 0.894 101 T CB -0.265 68.667 68.868 0.107 0.000 1.160 101 T HN 0.205 nan 8.240 nan 0.000 0.532 102 W N 3.526 124.877 121.300 0.086 0.000 2.368 102 W HA 0.380 5.040 4.660 -0.000 0.000 0.316 102 W C -1.054 175.551 176.519 0.142 0.000 1.375 102 W CA -0.182 57.239 57.345 0.126 0.000 1.261 102 W CB 0.358 29.922 29.460 0.174 0.000 1.298 102 W HN 0.259 nan 8.180 nan 0.000 0.539 103 E N 5.630 125.559 120.200 -0.452 0.000 2.259 103 E HA 0.171 4.521 4.350 -0.000 0.000 0.281 103 E C -0.851 175.525 176.600 -0.374 0.000 1.027 103 E CA -0.084 56.065 56.400 -0.417 0.000 0.838 103 E CB 0.955 30.443 29.700 -0.354 0.000 1.066 103 E HN 0.388 nan 8.360 nan 0.000 0.401 104 Y N 0.000 120.288 120.300 -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 58.185 58.100 0.141 0.000 1.940 104 Y CB 0.000 38.766 38.460 0.509 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758