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 1cma_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRQVNNLRH 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 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 2 E N 1.793 122.006 120.200 0.021 0.000 2.194 2 E HA 0.377 4.727 4.350 -0.000 0.000 0.284 2 E C -1.028 175.643 176.600 0.117 0.000 1.035 2 E CA -0.158 56.273 56.400 0.052 0.000 0.836 2 E CB 1.305 31.012 29.700 0.010 0.000 1.070 2 E HN 0.647 nan 8.360 nan 0.000 0.401 3 W N 3.771 125.029 121.300 -0.070 0.000 2.666 3 W HA 0.273 4.933 4.660 -0.000 0.000 0.334 3 W C 1.177 177.655 176.519 -0.068 0.000 1.051 3 W CA -0.693 56.608 57.345 -0.074 0.000 1.224 3 W CB 1.900 31.324 29.460 -0.059 0.000 1.405 3 W HN 0.572 nan 8.180 nan 0.000 0.513 4 S N 2.886 118.319 115.700 -0.445 0.000 2.423 4 S HA 0.135 4.605 4.470 -0.000 0.000 0.231 4 S C 1.541 175.685 174.600 -0.759 0.000 1.014 4 S CA 1.665 59.577 58.200 -0.480 0.000 0.965 4 S CB -0.381 62.633 63.200 -0.310 0.000 0.785 4 S HN 1.746 nan 8.310 nan 0.000 0.495 5 G N 0.952 108.818 108.800 -1.557 0.000 2.349 5 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.213 5 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.213 5 G C -0.238 173.808 174.900 -1.422 0.000 1.044 5 G CA -0.076 44.089 45.100 -1.559 0.000 0.633 5 G HN 0.622 nan 8.290 nan 0.000 0.506 6 E N 0.891 120.549 120.200 -0.903 0.000 2.406 6 E HA 0.324 4.674 4.350 -0.000 0.000 0.258 6 E C -0.420 176.159 176.600 -0.036 0.000 1.043 6 E CA -0.187 55.931 56.400 -0.470 0.000 0.929 6 E CB 0.529 30.271 29.700 0.070 0.000 0.969 6 E HN 0.469 nan 8.360 nan 0.000 0.462 7 Y N 4.588 124.858 120.300 -0.051 0.000 2.323 7 Y HA 0.344 4.894 4.550 -0.000 0.000 0.331 7 Y C -0.444 175.756 175.900 0.500 0.000 1.092 7 Y CA -0.671 57.649 58.100 0.367 0.000 1.150 7 Y CB 0.634 39.215 38.460 0.200 0.000 1.200 7 Y HN 0.357 nan 8.280 nan 0.000 0.472 8 I N 4.466 124.783 120.570 -0.422 0.000 2.493 8 I HA 0.229 4.399 4.170 -0.000 0.000 0.298 8 I C -0.321 175.409 176.117 -0.645 0.000 0.998 8 I CA -0.963 60.166 61.300 -0.284 0.000 1.137 8 I CB 1.918 39.853 38.000 -0.109 0.000 1.310 8 I HN 0.509 nan 8.210 nan 0.000 0.445 9 S N 6.144 121.736 115.700 -0.181 0.000 2.410 9 S HA 0.338 4.808 4.470 -0.000 0.000 0.304 9 S C -1.429 173.033 174.600 -0.229 0.000 1.095 9 S CA -1.426 56.687 58.200 -0.146 0.000 1.089 9 S CB 0.714 64.037 63.200 0.206 0.000 0.968 9 S HN 0.408 nan 8.310 nan 0.000 0.480 10 P HA 0.044 nan 4.420 nan 0.000 0.233 10 P C -0.607 176.488 177.300 -0.342 0.000 1.167 10 P CA 0.705 63.533 63.100 -0.453 0.000 0.770 10 P CB -0.009 31.304 31.700 -0.646 0.000 0.837 11 Y N 0.041 120.335 120.300 -0.010 0.000 2.568 11 Y HA 0.659 5.209 4.550 -0.000 0.000 0.327 11 Y C 0.990 176.935 175.900 0.075 0.000 1.163 11 Y CA -1.929 56.170 58.100 -0.002 0.000 1.219 11 Y CB 0.208 38.638 38.460 -0.050 0.000 1.308 11 Y HN -0.145 nan 8.280 nan 0.000 0.503 12 A N -0.103 122.878 122.820 0.269 0.000 2.373 12 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 12 A C -0.953 176.758 177.584 0.212 0.000 1.171 12 A CA -1.014 51.139 52.037 0.194 0.000 0.922 12 A CB 0.629 19.710 19.000 0.135 0.000 1.400 12 A HN 0.762 nan 8.150 nan 0.000 0.474 13 E N 0.950 121.244 120.200 0.158 0.000 2.046 13 E HA 0.220 4.569 4.350 -0.000 0.000 0.279 13 E C -1.044 175.638 176.600 0.137 0.000 0.989 13 E CA -0.293 56.199 56.400 0.152 0.000 0.798 13 E CB 0.601 30.365 29.700 0.108 0.000 1.086 13 E HN 0.644 nan 8.360 nan 0.000 0.399 14 H N 2.025 121.146 119.070 0.084 0.000 3.167 14 H HA 0.012 4.568 4.556 -0.000 0.000 0.306 14 H C 1.272 176.627 175.328 0.045 0.000 0.965 14 H CA 2.090 58.174 56.048 0.060 0.000 1.408 14 H CB 0.232 30.025 29.762 0.052 0.000 1.406 14 H HN 0.764 nan 8.280 nan 0.000 0.576 15 G N 3.981 112.501 108.800 -0.466 0.000 2.284 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 15 G C 0.615 175.425 174.900 -0.149 0.000 1.009 15 G CA 0.238 45.134 45.100 -0.340 0.000 0.625 15 G HN 0.628 nan 8.290 nan 0.000 0.501 16 K N 0.405 120.759 120.400 -0.077 0.000 2.537 16 K HA 0.356 4.676 4.320 -0.000 0.000 0.206 16 K C 1.447 178.042 176.600 -0.007 0.000 1.041 16 K CA -0.261 56.008 56.287 -0.030 0.000 1.090 16 K CB 0.710 33.206 32.500 -0.007 0.000 0.833 16 K HN 0.204 nan 8.250 nan 0.000 0.493 17 K N 0.967 121.360 120.400 -0.011 0.000 2.211 17 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 17 K C 1.902 178.510 176.600 0.012 0.000 1.050 17 K CA 1.597 57.895 56.287 0.019 0.000 0.945 17 K CB 0.047 32.572 32.500 0.041 0.000 0.732 17 K HN 0.153 nan 8.250 nan 0.000 0.451 18 S N 0.346 116.044 115.700 -0.003 0.000 2.603 18 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 18 S C 1.588 176.188 174.600 0.000 0.000 0.972 18 S CA 0.714 58.914 58.200 -0.001 0.000 0.935 18 S CB 0.145 63.341 63.200 -0.007 0.000 0.769 18 S HN 0.295 nan 8.310 nan 0.000 0.536 19 E N 0.507 120.708 120.200 0.002 0.000 2.330 19 E HA 0.135 4.485 4.350 -0.000 0.000 0.200 19 E C 1.538 178.144 176.600 0.009 0.000 0.922 19 E CA 0.179 56.581 56.400 0.003 0.000 0.935 19 E CB 0.276 29.976 29.700 -0.000 0.000 0.917 19 E HN 0.666 nan 8.360 nan 0.000 0.491 20 Q N -0.388 119.422 119.800 0.018 0.000 2.189 20 Q HA 0.250 4.590 4.340 -0.000 0.000 0.223 20 Q C -0.514 175.503 176.000 0.029 0.000 0.828 20 Q CA -0.174 55.644 55.803 0.025 0.000 0.967 20 Q CB 2.505 31.265 28.738 0.038 0.000 1.139 20 Q HN -0.043 nan 8.270 nan 0.000 0.497 21 V N 1.052 120.982 119.914 0.026 0.000 2.815 21 V HA 0.453 4.572 4.120 -0.000 0.000 0.314 21 V C -0.732 175.371 176.094 0.015 0.000 1.064 21 V CA -0.717 61.599 62.300 0.027 0.000 0.952 21 V CB 2.305 34.151 31.823 0.039 0.000 1.020 21 V HN 0.003 nan 8.190 nan 0.000 0.439 22 K N 2.683 123.089 120.400 0.010 0.000 2.464 22 K HA 0.569 4.889 4.320 -0.000 0.000 0.253 22 K C -1.156 175.443 176.600 -0.002 0.000 0.933 22 K CA -0.789 55.499 56.287 0.001 0.000 0.801 22 K CB 1.861 34.357 32.500 -0.007 0.000 1.271 22 K HN 0.585 nan 8.250 nan 0.000 0.430 23 K N 4.752 125.151 120.400 -0.003 0.000 2.211 23 K HA 0.397 4.717 4.320 -0.000 0.000 0.275 23 K C -0.176 176.416 176.600 -0.013 0.000 1.024 23 K CA -0.619 55.665 56.287 -0.004 0.000 0.887 23 K CB 0.944 33.444 32.500 0.001 0.000 1.084 23 K HN 0.539 nan 8.250 nan 0.000 0.463 24 I N -1.269 119.290 120.570 -0.020 0.000 2.740 24 I HA 0.397 4.567 4.170 -0.000 0.000 0.303 24 I C -0.557 175.545 176.117 -0.025 0.000 1.044 24 I CA -0.706 60.577 61.300 -0.028 0.000 1.064 24 I CB 2.365 40.338 38.000 -0.046 0.000 1.249 24 I HN 0.280 nan 8.210 nan 0.000 0.433 25 T N 5.699 120.238 114.554 -0.025 0.000 2.997 25 T HA 0.323 4.673 4.350 -0.000 0.000 0.311 25 T C 0.230 174.915 174.700 -0.025 0.000 1.079 25 T CA -0.442 61.646 62.100 -0.020 0.000 0.982 25 T CB -0.101 68.757 68.868 -0.017 0.000 1.032 25 T HN 0.538 nan 8.240 nan 0.000 0.581 26 V N 1.744 121.642 119.914 -0.026 0.000 2.775 26 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 26 V C 0.166 176.247 176.094 -0.021 0.000 1.062 26 V CA -0.630 61.652 62.300 -0.030 0.000 1.063 26 V CB 1.213 33.015 31.823 -0.035 0.000 0.994 26 V HN 0.606 nan 8.190 nan 0.000 0.483 27 S N 5.702 121.389 115.700 -0.021 0.000 2.433 27 S HA 0.750 5.220 4.470 -0.000 0.000 0.310 27 S C -0.424 174.170 174.600 -0.011 0.000 1.097 27 S CA -0.358 57.833 58.200 -0.014 0.000 1.103 27 S CB 0.893 64.085 63.200 -0.014 0.000 0.992 27 S HN 0.900 nan 8.310 nan 0.000 0.469 28 I N 3.750 124.316 120.570 -0.007 0.000 2.656 28 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 28 I C -2.633 173.483 176.117 -0.000 0.000 1.144 28 I CA -2.545 58.753 61.300 -0.003 0.000 1.038 28 I CB 2.329 40.327 38.000 -0.002 0.000 1.244 28 I HN 0.382 nan 8.210 nan 0.000 0.420 29 P HA 0.297 nan 4.420 nan 0.000 0.282 29 P C 0.830 178.132 177.300 0.004 0.000 1.262 29 P CA -0.395 62.707 63.100 0.003 0.000 0.773 29 P CB 0.854 32.557 31.700 0.004 0.000 0.879 30 L N 1.936 123.161 121.223 0.003 0.000 2.011 30 L HA -0.332 4.008 4.340 -0.000 0.000 0.225 30 L C 2.382 179.255 176.870 0.005 0.000 1.084 30 L CA 2.095 56.937 54.840 0.004 0.000 0.791 30 L CB -1.021 41.040 42.059 0.003 0.000 0.898 30 L HN 0.433 nan 8.230 nan 0.000 0.440 31 K N -0.146 120.257 120.400 0.005 0.000 2.127 31 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 31 K C 1.881 178.485 176.600 0.007 0.000 1.047 31 K CA 1.842 58.133 56.287 0.006 0.000 0.927 31 K CB -0.103 32.400 32.500 0.006 0.000 0.716 31 K HN 0.139 nan 8.250 nan 0.000 0.450 32 V N 0.700 120.618 119.914 0.008 0.000 2.407 32 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 32 V C 2.092 178.192 176.094 0.009 0.000 1.041 32 V CA 1.203 63.509 62.300 0.010 0.000 1.040 32 V CB -0.357 31.472 31.823 0.010 0.000 0.671 32 V HN 0.329 nan 8.190 nan 0.000 0.455 33 L N 0.833 122.060 121.223 0.008 0.000 2.042 33 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 33 L C 2.408 179.283 176.870 0.008 0.000 1.076 33 L CA 2.347 57.192 54.840 0.007 0.000 0.749 33 L CB -0.891 41.172 42.059 0.006 0.000 0.893 33 L HN 0.330 nan 8.230 nan 0.000 0.432 34 K N 0.149 120.553 120.400 0.007 0.000 1.987 34 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 34 K C 1.986 178.591 176.600 0.007 0.000 1.051 34 K CA 2.470 58.760 56.287 0.006 0.000 0.942 34 K CB -0.639 31.864 32.500 0.005 0.000 0.722 34 K HN 0.431 nan 8.250 nan 0.000 0.444 35 I N 0.540 121.115 120.570 0.008 0.000 2.151 35 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 35 I C 2.355 178.478 176.117 0.010 0.000 1.080 35 I CA 1.239 62.544 61.300 0.009 0.000 1.339 35 I CB -0.530 37.475 38.000 0.010 0.000 1.039 35 I HN 0.265 nan 8.210 nan 0.000 0.409 36 L N 0.588 121.819 121.223 0.012 0.000 1.994 36 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 36 L C 2.517 179.396 176.870 0.014 0.000 1.071 36 L CA 2.218 57.067 54.840 0.015 0.000 0.745 36 L CB -1.054 41.015 42.059 0.016 0.000 0.892 36 L HN 0.124 nan 8.230 nan 0.000 0.431 37 T N -0.260 114.301 114.554 0.012 0.000 2.699 37 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 37 T C 1.484 176.190 174.700 0.010 0.000 1.036 37 T CA 1.690 63.797 62.100 0.011 0.000 1.147 37 T CB -0.439 68.435 68.868 0.009 0.000 0.862 37 T HN 0.415 nan 8.240 nan 0.000 0.446 38 D N 0.454 120.859 120.400 0.008 0.000 2.149 38 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 38 D C 2.175 178.479 176.300 0.007 0.000 0.990 38 D CA 0.945 54.949 54.000 0.006 0.000 0.839 38 D CB -0.308 40.495 40.800 0.005 0.000 0.948 38 D HN 0.388 nan 8.370 nan 0.000 0.460 39 E N 0.798 121.004 120.200 0.009 0.000 2.110 39 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 39 E C 1.995 178.602 176.600 0.013 0.000 0.988 39 E CA 0.896 57.302 56.400 0.010 0.000 0.804 39 E CB -0.014 29.693 29.700 0.012 0.000 0.745 39 E HN 0.150 nan 8.360 nan 0.000 0.458 40 R N -0.539 119.970 120.500 0.015 0.000 2.080 40 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 40 R C 2.111 178.417 176.300 0.010 0.000 1.137 40 R CA 2.142 58.252 56.100 0.017 0.000 0.943 40 R CB -0.681 29.630 30.300 0.018 0.000 0.846 40 R HN 0.202 nan 8.270 nan 0.000 0.431 41 T N 0.558 115.116 114.554 0.007 0.000 2.635 41 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 41 T C 1.769 176.470 174.700 0.000 0.000 1.040 41 T CA 1.689 63.791 62.100 0.002 0.000 1.156 41 T CB -0.301 68.569 68.868 0.002 0.000 0.863 41 T HN 0.339 nan 8.240 nan 0.000 0.430 42 R N 0.698 121.198 120.500 0.001 0.000 2.096 42 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 42 R C 2.662 178.960 176.300 -0.003 0.000 1.139 42 R CA 1.507 57.606 56.100 -0.001 0.000 0.952 42 R CB -0.106 30.195 30.300 0.000 0.000 0.854 42 R HN 0.348 nan 8.270 nan 0.000 0.436 43 R N 0.092 120.592 120.500 0.000 0.000 2.083 43 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 43 R C 2.499 178.791 176.300 -0.013 0.000 1.137 43 R CA 2.048 58.146 56.100 -0.004 0.000 0.951 43 R CB -0.391 29.913 30.300 0.006 0.000 0.851 43 R HN 0.464 nan 8.270 nan 0.000 0.434 44 Q N 0.156 119.950 119.800 -0.010 0.000 2.030 44 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 44 Q C 2.324 178.314 176.000 -0.015 0.000 0.986 44 Q CA 2.179 57.973 55.803 -0.014 0.000 0.843 44 Q CB -0.264 28.468 28.738 -0.009 0.000 0.904 44 Q HN 0.369 nan 8.270 nan 0.000 0.420 45 V N -1.465 118.442 119.914 -0.011 0.000 2.626 45 V HA -0.099 4.021 4.120 -0.000 0.000 0.252 45 V C 0.884 176.970 176.094 -0.014 0.000 1.067 45 V CA 1.594 63.887 62.300 -0.011 0.000 1.081 45 V CB -0.408 31.410 31.823 -0.008 0.000 0.686 45 V HN 0.204 nan 8.190 nan 0.000 0.468 46 N N 1.713 120.404 118.700 -0.014 0.000 2.375 46 N HA 0.132 4.872 4.740 -0.000 0.000 0.220 46 N C 0.617 176.113 175.510 -0.023 0.000 1.170 46 N CA 0.169 53.209 53.050 -0.016 0.000 0.833 46 N CB -1.072 37.407 38.487 -0.014 0.000 1.069 46 N HN 0.563 nan 8.380 nan 0.000 0.479 47 N N 0.612 119.297 118.700 -0.026 0.000 2.698 47 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 47 N C -0.899 174.583 175.510 -0.047 0.000 0.978 47 N CA 0.590 53.620 53.050 -0.035 0.000 0.777 47 N CB -0.762 37.705 38.487 -0.032 0.000 0.907 47 N HN 0.393 nan 8.380 nan 0.000 0.543 48 L N 0.303 121.496 121.223 -0.050 0.000 2.376 48 L HA 0.476 4.816 4.340 -0.000 0.000 0.267 48 L C 1.340 178.147 176.870 -0.105 0.000 1.035 48 L CA -0.866 53.934 54.840 -0.066 0.000 0.800 48 L CB 1.032 43.067 42.059 -0.041 0.000 1.290 48 L HN 0.016 nan 8.230 nan 0.000 0.462 49 R N -0.382 120.018 120.500 -0.166 0.000 2.543 49 R HA 0.257 4.597 4.340 -0.000 0.000 0.268 49 R C -0.608 175.523 176.300 -0.282 0.000 1.067 49 R CA -0.718 55.176 56.100 -0.343 0.000 1.142 49 R CB 0.444 30.412 30.300 -0.554 0.000 1.110 49 R HN 0.597 nan 8.270 nan 0.000 0.549 50 H N -1.265 117.712 119.070 -0.155 0.000 2.748 50 H HA -0.161 4.395 4.556 -0.000 0.000 0.322 50 H C -0.781 174.516 175.328 -0.053 0.000 1.208 50 H CA 0.567 56.527 56.048 -0.146 0.000 1.151 50 H CB -1.500 28.138 29.762 -0.207 0.000 1.505 50 H HN 0.674 nan 8.280 nan 0.000 0.429 51 A N 1.416 124.261 122.820 0.042 0.000 3.095 51 A HA 0.534 4.854 4.320 -0.000 0.000 0.301 51 A C 0.648 178.255 177.584 0.037 0.000 1.432 51 A CA 0.347 52.404 52.037 0.033 0.000 1.140 51 A CB 0.174 19.173 19.000 -0.000 0.000 1.174 51 A HN 0.401 nan 8.150 nan 0.000 0.546 52 T N -2.373 112.217 114.554 0.060 0.000 2.916 52 T HA 0.342 4.692 4.350 -0.000 0.000 0.305 52 T C 0.465 175.198 174.700 0.055 0.000 1.119 52 T CA -0.808 61.324 62.100 0.053 0.000 1.008 52 T CB 1.280 70.185 68.868 0.063 0.000 1.129 52 T HN 0.099 nan 8.240 nan 0.000 0.480 53 N N 1.131 119.856 118.700 0.041 0.000 2.166 53 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 53 N C 2.024 177.559 175.510 0.043 0.000 1.019 53 N CA 1.374 54.446 53.050 0.037 0.000 0.856 53 N CB -0.548 37.954 38.487 0.026 0.000 0.993 53 N HN 0.647 nan 8.380 nan 0.000 0.426 54 S N 1.007 116.735 115.700 0.045 0.000 2.359 54 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 54 S C 1.759 176.400 174.600 0.068 0.000 1.035 54 S CA 1.104 59.332 58.200 0.048 0.000 1.018 54 S CB -0.294 62.936 63.200 0.050 0.000 0.876 54 S HN 0.446 nan 8.310 nan 0.000 0.448 55 E N 0.925 121.180 120.200 0.093 0.000 2.077 55 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 55 E C 2.070 178.741 176.600 0.118 0.000 0.989 55 E CA 0.949 57.431 56.400 0.137 0.000 0.800 55 E CB -0.322 29.475 29.700 0.161 0.000 0.746 55 E HN 0.407 nan 8.360 nan 0.000 0.452 56 L N 0.581 121.859 121.223 0.090 0.000 2.017 56 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 56 L C 2.466 179.371 176.870 0.058 0.000 1.073 56 L CA 0.993 55.874 54.840 0.069 0.000 0.745 56 L CB -0.481 41.610 42.059 0.052 0.000 0.894 56 L HN 0.167 nan 8.230 nan 0.000 0.432 57 L N -0.863 120.392 121.223 0.054 0.000 1.971 57 L HA -0.303 4.037 4.340 -0.000 0.000 0.215 57 L C 2.815 179.734 176.870 0.082 0.000 1.072 57 L CA 1.639 56.513 54.840 0.056 0.000 0.758 57 L CB -0.806 41.271 42.059 0.030 0.000 0.889 57 L HN 0.439 nan 8.230 nan 0.000 0.433 58 C N -0.302 119.037 119.300 0.066 0.000 2.413 58 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 58 C C 2.631 177.646 174.990 0.043 0.000 1.248 58 C CA 0.698 59.760 59.018 0.073 0.000 1.742 58 C CB -0.952 26.805 27.740 0.029 0.000 2.017 58 C HN 0.513 nan 8.230 nan 0.000 0.481 59 E N 0.848 121.047 120.200 -0.001 0.000 2.085 59 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 59 E C 2.379 178.978 176.600 -0.002 0.000 0.994 59 E CA 1.410 57.777 56.400 -0.055 0.000 0.801 59 E CB -0.238 29.450 29.700 -0.020 0.000 0.743 59 E HN 0.686 nan 8.360 nan 0.000 0.453 60 A N 0.979 123.831 122.820 0.052 0.000 1.858 60 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 60 A C 1.995 179.676 177.584 0.162 0.000 1.190 60 A CA 1.224 53.319 52.037 0.097 0.000 0.617 60 A CB -0.820 18.237 19.000 0.095 0.000 0.827 60 A HN 0.360 nan 8.150 nan 0.000 0.443 61 F N 0.798 120.761 119.950 0.022 0.000 2.065 61 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 61 F C 1.930 177.758 175.800 0.047 0.000 1.112 61 F CA 1.869 59.881 58.000 0.019 0.000 1.212 61 F CB -0.599 38.379 39.000 -0.036 0.000 0.975 61 F HN 0.149 nan 8.300 nan 0.000 0.476 62 L N -0.562 120.529 121.223 -0.221 0.000 2.042 62 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 62 L C 2.594 179.358 176.870 -0.176 0.000 1.076 62 L CA 1.840 56.500 54.840 -0.299 0.000 0.749 62 L CB -0.984 40.954 42.059 -0.202 0.000 0.893 62 L HN 0.316 nan 8.230 nan 0.000 0.432 63 H N -0.101 118.850 119.070 -0.198 0.000 2.293 63 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 63 H C 2.118 177.361 175.328 -0.141 0.000 1.082 63 H CA 1.781 57.718 56.048 -0.186 0.000 1.308 63 H CB -0.032 29.643 29.762 -0.144 0.000 1.375 63 H HN 0.255 nan 8.280 nan 0.000 0.495 64 A N -0.115 122.610 122.820 -0.158 0.000 1.902 64 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 64 A C 2.433 179.914 177.584 -0.173 0.000 1.181 64 A CA 1.550 53.474 52.037 -0.189 0.000 0.623 64 A CB -1.240 17.771 19.000 0.018 0.000 0.818 64 A HN 0.577 nan 8.150 nan 0.000 0.443 65 F N 1.430 121.165 119.950 -0.359 0.000 2.098 65 F HA -0.134 4.393 4.527 -0.000 0.000 0.294 65 F C 2.764 178.410 175.800 -0.256 0.000 1.107 65 F CA 2.466 60.251 58.000 -0.358 0.000 1.234 65 F CB -0.391 38.187 39.000 -0.702 0.000 1.002 65 F HN 0.327 nan 8.300 nan 0.000 0.472 66 T N -3.191 111.308 114.554 -0.092 0.000 2.901 66 T HA 0.365 4.715 4.350 -0.000 0.000 0.252 66 T C 1.804 176.470 174.700 -0.056 0.000 1.035 66 T CA 0.968 63.033 62.100 -0.058 0.000 1.142 66 T CB -0.084 68.853 68.868 0.115 0.000 0.869 66 T HN 0.555 nan 8.240 nan 0.000 0.442 67 G N 0.375 109.053 108.800 -0.202 0.000 2.545 67 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.195 67 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.195 67 G C 0.011 174.594 174.900 -0.528 0.000 1.009 67 G CA -0.007 44.921 45.100 -0.286 0.000 0.703 67 G HN 0.748 nan 8.290 nan 0.000 0.479 68 Q N 2.312 121.643 119.800 -0.783 0.000 3.002 68 Q HA 0.124 4.464 4.340 -0.000 0.000 0.384 68 Q C -2.061 173.643 176.000 -0.493 0.000 1.084 68 Q CA 0.117 55.261 55.803 -1.099 0.000 1.189 68 Q CB 0.536 28.975 28.738 -0.499 0.000 1.072 68 Q HN 0.325 nan 8.270 nan 0.000 0.443 69 P HA 0.056 nan 4.420 nan 0.000 0.279 69 P C -0.661 176.515 177.300 -0.208 0.000 1.239 69 P CA 0.054 63.005 63.100 -0.247 0.000 0.789 69 P CB 0.558 32.101 31.700 -0.261 0.000 0.933 70 L N 4.542 125.592 121.223 -0.287 0.000 2.452 70 L HA 0.291 4.631 4.340 -0.000 0.000 0.267 70 L C -1.510 175.288 176.870 -0.120 0.000 1.188 70 L CA -1.713 52.981 54.840 -0.244 0.000 0.821 70 L CB -0.264 41.588 42.059 -0.346 0.000 1.102 70 L HN 0.281 nan 8.230 nan 0.000 0.470 71 P HA 0.191 nan 4.420 nan 0.000 0.276 71 P C -1.533 175.760 177.300 -0.012 0.000 1.244 71 P CA -0.529 62.571 63.100 0.000 0.000 0.801 71 P CB 0.864 32.610 31.700 0.077 0.000 1.006 72 D N -0.898 119.499 120.400 -0.006 0.000 2.494 72 D HA 0.180 4.820 4.640 -0.000 0.000 0.259 72 D C 0.333 176.633 176.300 0.001 0.000 1.109 72 D CA -0.470 53.524 54.000 -0.010 0.000 1.040 72 D CB -0.101 40.689 40.800 -0.016 0.000 1.175 72 D HN 0.053 nan 8.370 nan 0.000 0.584 73 D N -0.194 120.204 120.400 -0.004 0.000 2.104 73 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 73 D C 2.062 178.359 176.300 -0.006 0.000 0.994 73 D CA 2.386 56.384 54.000 -0.004 0.000 0.830 73 D CB -0.808 39.987 40.800 -0.008 0.000 0.959 73 D HN 0.511 nan 8.370 nan 0.000 0.452 74 A N 1.220 124.037 122.820 -0.006 0.000 1.917 74 A HA -0.245 4.074 4.320 -0.000 0.000 0.219 74 A C 1.752 179.334 177.584 -0.004 0.000 1.182 74 A CA 1.950 53.983 52.037 -0.007 0.000 0.633 74 A CB -0.641 18.355 19.000 -0.006 0.000 0.819 74 A HN 0.121 nan 8.150 nan 0.000 0.448 75 D N -0.581 119.821 120.400 0.003 0.000 2.309 75 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 75 D C 1.430 177.742 176.300 0.020 0.000 0.968 75 D CA 1.012 55.021 54.000 0.015 0.000 0.882 75 D CB -0.031 40.785 40.800 0.026 0.000 0.918 75 D HN 0.513 nan 8.370 nan 0.000 0.503 76 L N 0.148 121.374 121.223 0.004 0.000 2.664 76 L HA 0.121 4.461 4.340 -0.000 0.000 0.233 76 L C 0.522 177.358 176.870 -0.056 0.000 1.113 76 L CA -0.307 54.519 54.840 -0.024 0.000 0.896 76 L CB 0.423 42.476 42.059 -0.009 0.000 1.163 76 L HN -0.262 nan 8.230 nan 0.000 0.497 77 R N 1.653 122.130 120.500 -0.038 0.000 2.538 77 R HA -0.023 4.317 4.340 -0.000 0.000 0.282 77 R C 0.876 177.141 176.300 -0.058 0.000 1.009 77 R CA 0.152 56.226 56.100 -0.043 0.000 1.063 77 R CB 0.287 30.570 30.300 -0.028 0.000 0.945 77 R HN 0.225 nan 8.270 nan 0.000 0.414 78 K N 2.585 122.943 120.400 -0.069 0.000 2.103 78 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 78 K C 1.565 178.131 176.600 -0.056 0.000 1.048 78 K CA 1.764 58.003 56.287 -0.080 0.000 0.930 78 K CB 0.060 32.513 32.500 -0.079 0.000 0.716 78 K HN 0.478 nan 8.250 nan 0.000 0.444 79 E N 0.906 121.082 120.200 -0.040 0.000 2.065 79 E HA -0.191 4.159 4.350 -0.000 0.000 0.201 79 E C 0.861 177.448 176.600 -0.022 0.000 1.016 79 E CA 1.019 57.403 56.400 -0.027 0.000 0.818 79 E CB -0.120 29.568 29.700 -0.020 0.000 0.749 79 E HN 0.149 nan 8.360 nan 0.000 0.453 80 R N 1.896 122.383 120.500 -0.023 0.000 2.458 80 R HA 0.028 4.368 4.340 -0.000 0.000 0.303 80 R C -0.261 176.030 176.300 -0.014 0.000 1.013 80 R CA 0.102 56.194 56.100 -0.014 0.000 1.026 80 R CB 0.327 30.620 30.300 -0.012 0.000 0.948 80 R HN 0.149 nan 8.270 nan 0.000 0.417 81 S N 2.687 118.388 115.700 0.001 0.000 2.572 81 S HA -0.061 4.409 4.470 -0.000 0.000 0.267 81 S C -0.109 174.504 174.600 0.022 0.000 1.361 81 S CA -0.608 57.599 58.200 0.011 0.000 1.009 81 S CB 0.851 64.067 63.200 0.028 0.000 0.888 81 S HN 0.665 nan 8.310 nan 0.000 0.553 82 D N 1.290 121.713 120.400 0.038 0.000 2.336 82 D HA 0.346 4.986 4.640 -0.000 0.000 0.249 82 D C 0.268 176.647 176.300 0.131 0.000 1.213 82 D CA -0.119 53.925 54.000 0.074 0.000 0.870 82 D CB 0.336 41.178 40.800 0.070 0.000 1.076 82 D HN 0.667 nan 8.370 nan 0.000 0.483 83 E N 2.120 122.384 120.200 0.106 0.000 2.475 83 E HA 0.493 4.843 4.350 -0.000 0.000 0.221 83 E C -0.171 176.426 176.600 -0.005 0.000 0.793 83 E CA -0.982 55.465 56.400 0.079 0.000 0.922 83 E CB 0.785 30.516 29.700 0.053 0.000 1.778 83 E HN 0.209 nan 8.360 nan 0.000 0.392 84 I N 2.648 123.128 120.570 -0.151 0.000 2.396 84 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 84 I C -2.145 173.878 176.117 -0.157 0.000 0.999 84 I CA -2.269 58.823 61.300 -0.347 0.000 1.310 84 I CB 0.714 38.362 38.000 -0.585 0.000 1.404 84 I HN 0.165 nan 8.210 nan 0.000 0.496 85 P HA -0.056 nan 4.420 nan 0.000 0.269 85 P C 0.377 177.649 177.300 -0.046 0.000 1.205 85 P CA 0.043 63.119 63.100 -0.040 0.000 0.780 85 P CB 0.565 32.250 31.700 -0.025 0.000 0.858 86 E N 1.408 121.594 120.200 -0.024 0.000 2.051 86 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 86 E C 2.030 178.626 176.600 -0.006 0.000 0.991 86 E CA 2.000 58.391 56.400 -0.014 0.000 0.799 86 E CB -1.054 28.642 29.700 -0.008 0.000 0.748 86 E HN 0.534 nan 8.360 nan 0.000 0.449 87 A N 1.407 124.221 122.820 -0.010 0.000 1.940 87 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 87 A C 2.399 180.005 177.584 0.037 0.000 1.176 87 A CA 2.160 54.199 52.037 0.003 0.000 0.631 87 A CB -0.540 18.449 19.000 -0.019 0.000 0.814 87 A HN 0.268 nan 8.150 nan 0.000 0.446 88 A N -0.222 122.606 122.820 0.013 0.000 1.898 88 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 88 A C 2.099 179.801 177.584 0.197 0.000 1.181 88 A CA 1.632 53.745 52.037 0.125 0.000 0.620 88 A CB -0.381 18.634 19.000 0.024 0.000 0.819 88 A HN 0.525 nan 8.150 nan 0.000 0.442 89 K N -0.551 119.877 120.400 0.047 0.000 2.097 89 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 89 K C 2.051 178.665 176.600 0.024 0.000 1.049 89 K CA 1.494 57.786 56.287 0.010 0.000 0.933 89 K CB -0.103 32.388 32.500 -0.015 0.000 0.717 89 K HN 0.688 nan 8.250 nan 0.000 0.442 90 E N 1.081 121.305 120.200 0.041 0.000 2.047 90 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 90 E C 1.967 178.595 176.600 0.047 0.000 0.987 90 E CA 0.895 57.316 56.400 0.036 0.000 0.799 90 E CB 0.075 29.795 29.700 0.035 0.000 0.752 90 E HN 0.214 nan 8.360 nan 0.000 0.449 91 I N 0.407 121.043 120.570 0.108 0.000 2.202 91 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 91 I C 2.483 178.592 176.117 -0.014 0.000 1.091 91 I CA 0.992 62.362 61.300 0.116 0.000 1.368 91 I CB -0.276 37.923 38.000 0.331 0.000 1.058 91 I HN 0.253 nan 8.210 nan 0.000 0.410 92 M N 0.176 119.742 119.600 -0.057 0.000 2.080 92 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 92 M C 2.430 178.643 176.300 -0.145 0.000 1.068 92 M CA 1.856 57.024 55.300 -0.219 0.000 1.109 92 M CB -0.692 31.746 32.600 -0.271 0.000 1.342 92 M HN 0.095 nan 8.290 nan 0.000 0.405 93 R N 0.757 121.212 120.500 -0.074 0.000 2.113 93 R HA -0.201 4.139 4.340 -0.000 0.000 0.244 93 R C 2.072 178.345 176.300 -0.046 0.000 1.142 93 R CA 2.108 58.180 56.100 -0.047 0.000 0.953 93 R CB -0.699 29.589 30.300 -0.020 0.000 0.860 93 R HN 0.551 nan 8.270 nan 0.000 0.438 94 E N 0.347 120.522 120.200 -0.042 0.000 2.085 94 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 94 E C 2.093 178.661 176.600 -0.053 0.000 0.994 94 E CA 1.413 57.791 56.400 -0.037 0.000 0.801 94 E CB -0.120 29.563 29.700 -0.027 0.000 0.743 94 E HN 0.311 nan 8.360 nan 0.000 0.453 95 M N -0.830 118.719 119.600 -0.085 0.000 2.279 95 M HA -0.013 4.466 4.480 -0.000 0.000 0.264 95 M C 1.380 177.631 176.300 -0.082 0.000 1.062 95 M CA 1.471 56.709 55.300 -0.104 0.000 1.099 95 M CB -0.377 32.117 32.600 -0.176 0.000 1.394 95 M HN 0.370 nan 8.290 nan 0.000 0.426 96 G N 1.731 110.488 108.800 -0.073 0.000 2.226 96 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.176 96 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.176 96 G C -0.266 174.606 174.900 -0.046 0.000 1.042 96 G CA -0.519 44.555 45.100 -0.043 0.000 0.732 96 G HN 0.427 nan 8.290 nan 0.000 0.494 97 I N 1.035 121.551 120.570 -0.090 0.000 2.359 97 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 97 I C 0.140 176.218 176.117 -0.064 0.000 1.018 97 I CA -0.969 60.257 61.300 -0.124 0.000 1.173 97 I CB 1.284 39.090 38.000 -0.325 0.000 1.326 97 I HN 0.058 nan 8.210 nan 0.000 0.462 98 N N 9.235 127.957 118.700 0.036 0.000 2.406 98 N HA 0.119 4.859 4.740 -0.000 0.000 0.269 98 N C -1.610 173.971 175.510 0.119 0.000 1.210 98 N CA -1.905 51.189 53.050 0.074 0.000 0.966 98 N CB 0.835 39.386 38.487 0.107 0.000 1.293 98 N HN 0.258 nan 8.380 nan 0.000 0.491 99 P HA -0.137 nan 4.420 nan 0.000 0.216 99 P C 0.650 178.053 177.300 0.171 0.000 1.150 99 P CA 1.139 64.291 63.100 0.086 0.000 0.843 99 P CB 0.411 32.122 31.700 0.019 0.000 0.787 100 E N -0.937 119.339 120.200 0.127 0.000 2.409 100 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 100 E C 1.675 178.358 176.600 0.139 0.000 1.024 100 E CA 1.588 58.060 56.400 0.121 0.000 0.861 100 E CB -0.918 28.829 29.700 0.078 0.000 0.788 100 E HN 0.469 nan 8.360 nan 0.000 0.521 101 T N -4.343 110.318 114.554 0.179 0.000 2.999 101 T HA -0.033 4.317 4.350 -0.000 0.000 0.247 101 T C 0.820 175.641 174.700 0.202 0.000 1.012 101 T CA -0.532 61.660 62.100 0.153 0.000 1.048 101 T CB -0.481 68.463 68.868 0.126 0.000 1.020 101 T HN 0.225 nan 8.240 nan 0.000 0.478 102 W N 4.067 125.424 121.300 0.096 0.000 2.595 102 W HA -0.063 4.597 4.660 -0.000 0.000 0.362 102 W C -0.863 175.750 176.519 0.156 0.000 1.109 102 W CA 0.408 57.846 57.345 0.154 0.000 1.150 102 W CB -0.128 29.465 29.460 0.221 0.000 1.185 102 W HN 0.454 nan 8.180 nan 0.000 0.587 103 E N 5.988 125.957 120.200 -0.384 0.000 2.217 103 E HA 0.049 4.399 4.350 -0.000 0.000 0.279 103 E C -0.469 175.858 176.600 -0.456 0.000 1.068 103 E CA 0.056 56.218 56.400 -0.397 0.000 0.882 103 E CB 0.414 29.911 29.700 -0.339 0.000 1.039 103 E HN 0.371 nan 8.360 nan 0.000 0.418 104 Y N 0.000 120.213 120.300 -0.146 0.000 2.660 104 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 104 Y CA 0.000 58.096 58.100 -0.008 0.000 1.940 104 Y CB 0.000 38.646 38.460 0.310 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758