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 2hgq_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MAHKKGLGST RNGRDSQAKR LGVKRYEGQV VRAGNILVRQ RGTRFKPGKN DATA SEQUENCE VGMGRDFTLF ALVDGVVEFQ DRGRLGRYVH VRPLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 0.281 123.124 122.820 0.039 0.000 4.288 2 A HA -0.092 4.228 4.320 0.000 0.000 0.214 2 A C -0.959 176.677 177.584 0.087 0.000 1.140 2 A CA 0.091 52.158 52.037 0.051 0.000 0.816 2 A CB -2.197 16.820 19.000 0.029 0.000 0.932 2 A HN 1.031 nan 8.150 nan 0.000 0.427 3 H N 2.033 121.103 119.070 -0.000 0.000 3.008 3 H HA 0.505 5.061 4.556 0.000 0.000 0.268 3 H C 0.289 175.617 175.328 -0.000 0.000 1.323 3 H CA 0.358 56.405 56.048 -0.000 0.000 1.401 3 H CB 0.199 29.961 29.762 -0.000 0.000 1.556 3 H HN 0.533 nan 8.280 nan 0.000 0.502 4 K N 5.322 125.859 120.400 0.229 0.000 2.656 4 K HA 0.249 4.569 4.320 0.000 0.000 0.241 4 K C -0.281 176.393 176.600 0.123 0.000 0.967 4 K CA -1.067 55.303 56.287 0.138 0.000 0.946 4 K CB 2.070 34.612 32.500 0.069 0.000 1.164 4 K HN 0.523 nan 8.250 nan 0.000 0.459 5 K N 1.080 121.566 120.400 0.143 0.000 2.009 5 K HA -0.272 4.048 4.320 0.000 0.000 0.262 5 K C -0.382 176.254 176.600 0.060 0.000 1.647 5 K CA 1.648 57.990 56.287 0.091 0.000 0.655 5 K CB -1.018 31.511 32.500 0.049 0.000 0.797 5 K HN 1.146 nan 8.250 nan 0.000 0.855 6 G N -0.514 108.305 108.800 0.031 0.000 2.443 6 G HA2 0.430 4.390 3.960 0.000 0.000 0.303 6 G HA3 0.430 4.390 3.960 0.000 0.000 0.303 6 G C -1.697 173.208 174.900 0.008 0.000 1.613 6 G CA -0.557 44.549 45.100 0.010 0.000 0.879 6 G HN 0.406 nan 8.290 nan 0.000 0.632 7 L N 0.671 121.896 121.223 0.003 0.000 2.506 7 L HA 0.487 4.827 4.340 0.000 0.000 0.281 7 L C 1.276 178.147 176.870 0.002 0.000 1.228 7 L CA 1.967 56.809 54.840 0.002 0.000 0.850 7 L CB 0.943 43.001 42.059 -0.001 0.000 1.110 7 L HN 1.190 nan 8.230 nan 0.000 0.496 8 G N 0.045 108.847 108.800 0.003 0.000 3.967 8 G HA2 0.336 4.296 3.960 0.000 0.000 0.275 8 G HA3 0.336 4.296 3.960 0.000 0.000 0.275 8 G C -0.579 174.322 174.900 0.003 0.000 3.717 8 G CA -0.060 45.042 45.100 0.003 0.000 0.565 8 G HN 0.573 nan 8.290 nan 0.000 0.255 9 S N -0.089 115.612 115.700 0.001 0.000 2.256 9 S HA 0.413 4.883 4.470 0.000 0.000 0.210 9 S C 0.784 175.384 174.600 0.000 0.000 1.329 9 S CA -0.327 57.874 58.200 0.001 0.000 1.267 9 S CB 0.158 63.359 63.200 0.001 0.000 1.086 9 S HN 0.654 nan 8.310 nan 0.000 0.468 10 T N 1.730 116.284 114.554 0.000 0.000 2.788 10 T HA 0.225 4.575 4.350 0.000 0.000 0.333 10 T C 0.255 174.954 174.700 -0.000 0.000 1.090 10 T CA -0.361 61.739 62.100 -0.000 0.000 1.094 10 T CB 0.063 68.931 68.868 -0.000 0.000 0.999 10 T HN 0.857 nan 8.240 nan 0.000 0.549 11 R N -0.378 120.121 120.500 -0.001 0.000 2.564 11 R HA 0.535 4.875 4.340 0.000 0.000 0.284 11 R C -1.700 174.599 176.300 -0.001 0.000 1.031 11 R CA -0.917 55.182 56.100 -0.001 0.000 0.904 11 R CB 0.728 31.027 30.300 -0.001 0.000 1.199 11 R HN 0.333 nan 8.270 nan 0.000 0.443 12 N N 1.892 120.591 118.700 -0.001 0.000 3.114 12 N HA 0.204 4.944 4.740 0.000 0.000 0.289 12 N C -0.495 175.014 175.510 -0.002 0.000 1.519 12 N CA -0.247 52.802 53.050 -0.002 0.000 1.026 12 N CB 1.690 40.176 38.487 -0.002 0.000 1.306 12 N HN 0.871 nan 8.380 nan 0.000 0.495 13 G N 1.806 110.605 108.800 -0.002 0.000 2.916 13 G HA2 0.065 4.025 3.960 0.000 0.000 0.280 13 G HA3 0.065 4.025 3.960 0.000 0.000 0.280 13 G C 0.108 175.007 174.900 -0.003 0.000 0.758 13 G CA -0.414 44.685 45.100 -0.002 0.000 1.993 13 G HN 0.126 nan 8.290 nan 0.000 0.564 14 R N 1.474 121.972 120.500 -0.003 0.000 2.589 14 R HA 0.724 5.064 4.340 0.000 0.000 0.293 14 R C -1.499 174.799 176.300 -0.004 0.000 0.963 14 R CA -1.140 54.957 56.100 -0.004 0.000 0.905 14 R CB 1.795 32.093 30.300 -0.004 0.000 1.144 14 R HN 0.362 nan 8.270 nan 0.000 0.459 15 D N -0.353 120.044 120.400 -0.005 0.000 2.706 15 D HA 0.291 4.931 4.640 0.000 0.000 0.227 15 D C -1.569 174.727 176.300 -0.006 0.000 1.233 15 D CA -0.138 53.859 54.000 -0.004 0.000 0.768 15 D CB 1.618 42.415 40.800 -0.004 0.000 1.490 15 D HN 0.554 nan 8.370 nan 0.000 0.458 16 S N 1.839 117.535 115.700 -0.006 0.000 2.776 16 S HA 0.506 4.976 4.470 0.000 0.000 0.284 16 S C -0.422 174.175 174.600 -0.005 0.000 1.160 16 S CA -0.970 57.226 58.200 -0.007 0.000 1.051 16 S CB 1.716 64.912 63.200 -0.008 0.000 1.037 16 S HN 0.337 nan 8.310 nan 0.000 0.485 17 Q N 2.041 121.838 119.800 -0.006 0.000 2.469 17 Q HA 0.526 4.866 4.340 0.000 0.000 0.279 17 Q C 0.659 176.657 176.000 -0.003 0.000 1.097 17 Q CA 0.885 56.686 55.803 -0.004 0.000 0.951 17 Q CB 0.356 29.091 28.738 -0.004 0.000 1.297 17 Q HN 1.045 nan 8.270 nan 0.000 0.465 18 A N 2.432 125.252 122.820 -0.000 0.000 2.387 18 A HA 0.393 4.713 4.320 0.000 0.000 0.251 18 A C 0.100 177.685 177.584 0.002 0.000 1.113 18 A CA 0.396 52.434 52.037 0.002 0.000 0.794 18 A CB 0.331 19.334 19.000 0.005 0.000 1.069 18 A HN 0.703 nan 8.150 nan 0.000 0.506 19 K N -1.594 118.809 120.400 0.005 0.000 2.234 19 K HA 0.687 5.007 4.320 0.000 0.000 0.263 19 K C -0.511 176.097 176.600 0.013 0.000 1.006 19 K CA -0.777 55.514 56.287 0.006 0.000 0.854 19 K CB 1.092 33.593 32.500 0.001 0.000 1.497 19 K HN 0.723 nan 8.250 nan 0.000 0.417 20 R N -0.445 120.065 120.500 0.017 0.000 3.589 20 R HA 0.633 4.973 4.340 0.000 0.000 0.210 20 R C -1.102 175.218 176.300 0.034 0.000 1.086 20 R CA -0.028 56.088 56.100 0.027 0.000 0.806 20 R CB -0.447 29.871 30.300 0.029 0.000 1.400 20 R HN 0.585 nan 8.270 nan 0.000 0.412 21 L N -2.152 119.099 121.223 0.047 0.000 5.219 21 L HA 0.187 4.527 4.340 0.000 0.000 0.296 21 L C 0.003 176.923 176.870 0.083 0.000 1.034 21 L CA 1.257 56.138 54.840 0.068 0.000 1.180 21 L CB -1.123 40.971 42.059 0.058 0.000 1.883 21 L HN 1.175 nan 8.230 nan 0.000 0.791 22 G N -1.493 107.384 108.800 0.128 0.000 2.610 22 G HA2 0.021 3.981 3.960 0.000 0.000 0.304 22 G HA3 0.021 3.981 3.960 0.000 0.000 0.304 22 G C -0.636 174.340 174.900 0.127 0.000 1.309 22 G CA -0.422 44.769 45.100 0.151 0.000 0.906 22 G HN 1.647 nan 8.290 nan 0.000 0.521 23 V N 1.230 121.201 119.914 0.095 0.000 2.359 23 V HA 0.288 4.408 4.120 0.000 0.000 0.248 23 V C 1.146 177.243 176.094 0.005 0.000 1.091 23 V CA 1.334 63.623 62.300 -0.017 0.000 1.103 23 V CB 0.419 32.234 31.823 -0.014 0.000 1.176 23 V HN 0.600 nan 8.190 nan 0.000 0.488 24 K N 3.900 124.292 120.400 -0.013 0.000 2.646 24 K HA 0.362 4.682 4.320 0.000 0.000 0.206 24 K C -0.074 176.504 176.600 -0.037 0.000 1.069 24 K CA -0.384 55.918 56.287 0.025 0.000 1.067 24 K CB 0.579 33.099 32.500 0.033 0.000 0.807 24 K HN 0.304 nan 8.250 nan 0.000 0.482 25 R N 1.009 121.469 120.500 -0.067 0.000 2.695 25 R HA 0.121 4.461 4.340 0.000 0.000 0.288 25 R C -1.258 174.987 176.300 -0.090 0.000 1.344 25 R CA -0.830 55.077 56.100 -0.322 0.000 1.005 25 R CB 0.249 30.393 30.300 -0.260 0.000 1.233 25 R HN 0.141 nan 8.270 nan 0.000 0.442 26 Y N 0.014 120.427 120.300 0.188 0.000 2.895 26 Y HA -0.018 4.532 4.550 0.000 0.000 0.334 26 Y C 1.117 176.963 175.900 -0.090 0.000 1.261 26 Y CA -0.499 57.718 58.100 0.195 0.000 1.560 26 Y CB 0.202 38.714 38.460 0.086 0.000 1.253 26 Y HN 0.399 nan 8.280 nan 0.000 0.582 27 E N 2.777 122.921 120.200 -0.093 0.000 2.829 27 E HA 0.053 4.403 4.350 0.000 0.000 0.264 27 E C 1.371 177.711 176.600 -0.434 0.000 0.922 27 E CA 1.350 57.226 56.400 -0.875 0.000 0.960 27 E CB -0.016 29.562 29.700 -0.204 0.000 0.918 27 E HN 0.886 nan 8.360 nan 0.000 0.497 28 G N 3.889 112.375 108.800 -0.523 0.000 2.746 28 G HA2 -0.488 3.472 3.960 0.000 0.000 0.236 28 G HA3 -0.488 3.472 3.960 0.000 0.000 0.236 28 G C 0.346 175.156 174.900 -0.149 0.000 1.172 28 G CA 0.900 45.852 45.100 -0.247 0.000 0.736 28 G HN 1.000 nan 8.290 nan 0.000 0.519 29 Q N 1.190 120.944 119.800 -0.078 0.000 2.475 29 Q HA 0.103 4.443 4.340 0.000 0.000 0.375 29 Q C 0.796 176.773 176.000 -0.038 0.000 1.282 29 Q CA 0.754 56.566 55.803 0.016 0.000 1.078 29 Q CB 0.200 29.045 28.738 0.179 0.000 1.227 29 Q HN 1.503 nan 8.270 nan 0.000 0.444 30 V N 1.626 121.538 119.914 -0.002 0.000 2.420 30 V HA 0.202 4.322 4.120 0.000 0.000 0.274 30 V C 0.436 176.511 176.094 -0.032 0.000 1.003 30 V CA -0.034 62.257 62.300 -0.015 0.000 1.092 30 V CB -0.564 31.262 31.823 0.005 0.000 1.002 30 V HN 0.524 nan 8.190 nan 0.000 0.473 31 V N 3.088 122.973 119.914 -0.048 0.000 2.326 31 V HA 0.656 4.776 4.120 0.000 0.000 0.281 31 V C 0.158 176.238 176.094 -0.024 0.000 1.015 31 V CA -0.956 61.313 62.300 -0.052 0.000 0.823 31 V CB 0.630 32.405 31.823 -0.081 0.000 1.009 31 V HN 0.896 nan 8.190 nan 0.000 0.436 32 R N 3.541 124.034 120.500 -0.012 0.000 2.536 32 R HA 0.820 5.160 4.340 0.000 0.000 0.279 32 R C 0.482 176.794 176.300 0.019 0.000 1.001 32 R CA -0.189 55.913 56.100 0.004 0.000 1.027 32 R CB 1.623 31.925 30.300 0.004 0.000 1.096 32 R HN 0.934 nan 8.270 nan 0.000 0.502 33 A N 0.901 123.739 122.820 0.031 0.000 2.555 33 A HA 0.363 4.683 4.320 0.000 0.000 0.233 33 A C 1.377 178.980 177.584 0.032 0.000 1.060 33 A CA 0.903 52.973 52.037 0.056 0.000 0.759 33 A CB -0.536 18.497 19.000 0.054 0.000 0.995 33 A HN 0.947 nan 8.150 nan 0.000 0.506 34 G N 1.275 110.095 108.800 0.033 0.000 2.299 34 G HA2 -0.273 3.687 3.960 0.000 0.000 0.237 34 G HA3 -0.273 3.687 3.960 0.000 0.000 0.237 34 G C 0.243 175.147 174.900 0.008 0.000 1.027 34 G CA 0.390 45.481 45.100 -0.015 0.000 0.619 34 G HN 0.963 nan 8.290 nan 0.000 0.513 35 N N 0.887 119.602 118.700 0.026 0.000 2.442 35 N HA 0.501 5.241 4.740 0.000 0.000 0.265 35 N C -0.029 175.506 175.510 0.041 0.000 1.138 35 N CA -0.297 52.763 53.050 0.017 0.000 0.956 35 N CB 1.166 39.652 38.487 -0.002 0.000 1.067 35 N HN 0.350 nan 8.380 nan 0.000 0.474 36 I N 2.707 123.299 120.570 0.038 0.000 2.612 36 I HA 0.075 4.245 4.170 0.000 0.000 0.295 36 I C 1.102 177.222 176.117 0.005 0.000 1.011 36 I CA -0.273 61.065 61.300 0.063 0.000 1.326 36 I CB 1.164 39.206 38.000 0.071 0.000 1.427 36 I HN 0.535 nan 8.210 nan 0.000 0.537 37 L N 4.383 125.603 121.223 -0.006 0.000 2.675 37 L HA 0.481 4.821 4.340 0.000 0.000 0.178 37 L C -0.404 176.417 176.870 -0.083 0.000 1.135 37 L CA -0.216 54.586 54.840 -0.064 0.000 0.855 37 L CB -0.115 41.896 42.059 -0.080 0.000 1.235 37 L HN 0.226 nan 8.230 nan 0.000 0.499 38 V N 1.168 121.016 119.914 -0.110 0.000 2.612 38 V HA 0.493 4.613 4.120 0.000 0.000 0.301 38 V C -0.801 175.309 176.094 0.026 0.000 1.059 38 V CA -0.482 61.733 62.300 -0.142 0.000 0.886 38 V CB 1.754 33.255 31.823 -0.538 0.000 1.007 38 V HN 0.250 nan 8.190 nan 0.000 0.426 39 R N 3.154 123.744 120.500 0.150 0.000 2.474 39 R HA 0.747 5.087 4.340 0.000 0.000 0.295 39 R C -0.682 175.806 176.300 0.314 0.000 0.980 39 R CA -0.664 55.560 56.100 0.207 0.000 0.934 39 R CB 1.926 32.307 30.300 0.134 0.000 1.101 39 R HN 0.903 nan 8.270 nan 0.000 0.469 40 Q N 1.350 121.324 119.800 0.290 0.000 2.271 40 Q HA 0.363 4.703 4.340 0.000 0.000 0.268 40 Q C -0.681 175.372 176.000 0.088 0.000 1.021 40 Q CA -0.965 54.923 55.803 0.142 0.000 0.802 40 Q CB 2.050 30.743 28.738 -0.075 0.000 1.282 40 Q HN 0.276 nan 8.270 nan 0.000 0.431 41 R N 2.242 122.725 120.500 -0.028 0.000 4.394 41 R HA 0.372 4.712 4.340 0.000 0.000 0.257 41 R C -0.218 176.005 176.300 -0.129 0.000 1.727 41 R CA 0.548 56.561 56.100 -0.144 0.000 1.497 41 R CB 0.485 30.700 30.300 -0.142 0.000 1.406 41 R HN 0.942 nan 8.270 nan 0.000 0.745 42 G N -0.866 107.954 108.800 0.032 0.000 3.218 42 G HA2 0.031 3.991 3.960 0.000 0.000 0.143 42 G HA3 0.031 3.991 3.960 0.000 0.000 0.143 42 G C -0.416 174.588 174.900 0.174 0.000 1.220 42 G CA -0.095 45.048 45.100 0.073 0.000 1.382 42 G HN 0.078 nan 8.290 nan 0.000 0.682 43 T N 0.191 114.702 114.554 -0.071 0.000 4.381 43 T HA 0.173 4.523 4.350 0.000 0.000 0.309 43 T C 0.999 175.542 174.700 -0.260 0.000 0.912 43 T CA -0.253 61.769 62.100 -0.130 0.000 0.976 43 T CB 0.659 69.481 68.868 -0.077 0.000 1.051 43 T HN 0.454 nan 8.240 nan 0.000 0.447 44 R N 1.122 121.312 120.500 -0.516 0.000 2.276 44 R HA 0.183 4.523 4.340 0.000 0.000 0.203 44 R C -0.557 175.498 176.300 -0.408 0.000 1.017 44 R CA 0.700 56.459 56.100 -0.569 0.000 1.010 44 R CB 0.119 29.881 30.300 -0.897 0.000 0.900 44 R HN 0.368 nan 8.270 nan 0.000 0.469 45 F N 2.256 122.112 119.950 -0.157 0.000 2.460 45 F HA 0.410 4.937 4.527 0.000 0.000 0.341 45 F C -0.335 175.278 175.800 -0.312 0.000 1.130 45 F CA -1.520 56.343 58.000 -0.227 0.000 0.962 45 F CB 1.479 40.391 39.000 -0.146 0.000 1.171 45 F HN -0.274 nan 8.300 nan 0.000 0.436 46 K N 3.047 123.259 120.400 -0.314 0.000 2.263 46 K HA 0.376 4.696 4.320 0.000 0.000 0.272 46 K C -3.020 173.437 176.600 -0.238 0.000 1.033 46 K CA -2.583 53.483 56.287 -0.368 0.000 0.884 46 K CB 1.245 33.303 32.500 -0.737 0.000 1.107 46 K HN 0.199 nan 8.250 nan 0.000 0.460 47 P HA 0.018 nan 4.420 nan 0.000 0.263 47 P C 0.318 177.474 177.300 -0.240 0.000 1.345 47 P CA 0.280 63.241 63.100 -0.230 0.000 1.119 47 P CB 0.341 31.898 31.700 -0.239 0.000 1.363 48 G N 3.105 111.669 108.800 -0.393 0.000 2.508 48 G HA2 0.170 4.130 3.960 0.000 0.000 0.278 48 G HA3 0.170 4.130 3.960 0.000 0.000 0.278 48 G C -0.443 174.088 174.900 -0.616 0.000 1.389 48 G CA -0.780 43.909 45.100 -0.685 0.000 1.050 48 G HN 0.256 nan 8.290 nan 0.000 0.522 49 K N 1.182 121.306 120.400 -0.461 0.000 2.511 49 K HA -0.095 4.225 4.320 0.000 0.000 0.277 49 K C 0.131 176.708 176.600 -0.039 0.000 1.025 49 K CA 0.772 57.063 56.287 0.006 0.000 1.112 49 K CB 0.071 32.758 32.500 0.310 0.000 0.859 49 K HN 0.565 nan 8.250 nan 0.000 0.485 50 N N -0.965 117.713 118.700 -0.036 0.000 2.815 50 N HA -0.180 4.560 4.740 0.000 0.000 0.247 50 N C -0.663 174.794 175.510 -0.088 0.000 1.030 50 N CA 0.947 53.980 53.050 -0.030 0.000 0.881 50 N CB -1.381 37.114 38.487 0.013 0.000 1.134 50 N HN 0.211 nan 8.380 nan 0.000 0.582 51 V N 0.673 120.481 119.914 -0.177 0.000 2.383 51 V HA 0.648 4.768 4.120 0.000 0.000 0.275 51 V C 1.124 176.982 176.094 -0.394 0.000 1.036 51 V CA -0.342 61.798 62.300 -0.267 0.000 0.889 51 V CB 1.530 33.181 31.823 -0.286 0.000 0.985 51 V HN 0.278 nan 8.190 nan 0.000 0.459 52 G N 4.434 112.796 108.800 -0.730 0.000 2.370 52 G HA2 0.559 4.519 3.960 0.000 0.000 0.317 52 G HA3 0.559 4.519 3.960 0.000 0.000 0.317 52 G C -0.658 173.218 174.900 -1.706 0.000 1.162 52 G CA -0.673 43.667 45.100 -1.267 0.000 0.922 52 G HN 0.524 nan 8.290 nan 0.000 0.454 53 M N 3.217 122.383 119.600 -0.723 0.000 2.135 53 M HA 0.397 4.877 4.480 0.000 0.000 0.345 53 M C 0.887 177.183 176.300 -0.006 0.000 1.340 53 M CA -0.899 54.193 55.300 -0.347 0.000 1.162 53 M CB 0.558 33.025 32.600 -0.222 0.000 1.570 53 M HN 0.474 nan 8.290 nan 0.000 0.454 54 G N 3.701 112.701 108.800 0.334 0.000 2.594 54 G HA2 0.152 4.112 3.960 0.000 0.000 0.243 54 G HA3 0.152 4.112 3.960 0.000 0.000 0.243 54 G C 0.195 175.244 174.900 0.248 0.000 1.229 54 G CA -0.757 44.646 45.100 0.505 0.000 0.843 54 G HN 0.734 nan 8.290 nan 0.000 0.578 55 R N 1.092 121.706 120.500 0.190 0.000 4.039 55 R HA -0.040 4.300 4.340 0.000 0.000 0.202 55 R C 0.069 176.496 176.300 0.213 0.000 2.247 55 R CA 1.045 57.237 56.100 0.154 0.000 1.822 55 R CB -0.461 29.901 30.300 0.103 0.000 1.059 55 R HN 0.788 nan 8.270 nan 0.000 0.610 56 D N -2.271 118.317 120.400 0.314 0.000 2.656 56 D HA -0.096 4.544 4.640 0.000 0.000 0.384 56 D C -0.356 176.332 176.300 0.647 0.000 1.347 56 D CA -0.480 53.756 54.000 0.394 0.000 0.970 56 D CB -0.394 40.520 40.800 0.190 0.000 1.549 56 D HN 0.049 nan 8.370 nan 0.000 0.401 57 F N 0.502 120.483 119.950 0.050 0.000 2.950 57 F HA -0.128 4.399 4.527 0.000 0.000 0.334 57 F C -0.318 175.527 175.800 0.074 0.000 0.979 57 F CA 0.327 58.350 58.000 0.039 0.000 1.140 57 F CB -2.741 36.266 39.000 0.012 0.000 1.281 57 F HN -0.020 nan 8.300 nan 0.000 0.734 58 T N 1.902 116.608 114.554 0.254 0.000 2.864 58 T HA 0.573 4.923 4.350 0.000 0.000 0.299 58 T C 0.156 174.943 174.700 0.145 0.000 1.011 58 T CA -0.580 61.648 62.100 0.213 0.000 0.975 58 T CB 1.178 70.179 68.868 0.222 0.000 0.962 58 T HN 0.197 nan 8.240 nan 0.000 0.448 59 L N 6.138 127.402 121.223 0.069 0.000 2.485 59 L HA 0.344 4.684 4.340 0.000 0.000 0.279 59 L C -0.362 176.503 176.870 -0.008 0.000 1.124 59 L CA -0.245 54.548 54.840 -0.079 0.000 0.888 59 L CB -0.390 41.587 42.059 -0.136 0.000 1.217 59 L HN 0.589 nan 8.230 nan 0.000 0.464 60 F N 2.277 122.213 119.950 -0.023 0.000 2.532 60 F HA 0.756 5.283 4.527 0.000 0.000 0.321 60 F C 0.121 175.902 175.800 -0.032 0.000 1.089 60 F CA -1.750 56.235 58.000 -0.025 0.000 0.926 60 F CB 0.958 39.952 39.000 -0.010 0.000 1.168 60 F HN 0.343 nan 8.300 nan 0.000 0.459 61 A N 4.694 127.661 122.820 0.244 0.000 2.505 61 A HA 0.216 4.536 4.320 0.000 0.000 0.271 61 A C 0.801 178.532 177.584 0.245 0.000 1.112 61 A CA -0.258 51.867 52.037 0.146 0.000 0.781 61 A CB -0.336 18.709 19.000 0.075 0.000 1.059 61 A HN 1.141 nan 8.150 nan 0.000 0.508 62 L N 3.675 124.998 121.223 0.166 0.000 2.446 62 L HA 0.253 4.593 4.340 0.000 0.000 0.219 62 L C 0.255 177.180 176.870 0.092 0.000 1.116 62 L CA 0.791 55.739 54.840 0.179 0.000 0.844 62 L CB 0.241 42.358 42.059 0.097 0.000 0.970 62 L HN 0.705 nan 8.230 nan 0.000 0.457 63 V N -4.308 115.641 119.914 0.058 0.000 3.178 63 V HA 0.409 4.529 4.120 0.000 0.000 0.302 63 V C -1.213 174.895 176.094 0.024 0.000 1.262 63 V CA -1.069 61.253 62.300 0.037 0.000 1.030 63 V CB 1.637 33.478 31.823 0.029 0.000 1.074 63 V HN -0.061 nan 8.190 nan 0.000 0.438 64 D N 2.516 122.926 120.400 0.017 0.000 2.429 64 D HA 0.535 5.175 4.640 0.000 0.000 0.253 64 D C 0.424 176.726 176.300 0.003 0.000 1.294 64 D CA 1.698 55.703 54.000 0.008 0.000 1.063 64 D CB 0.365 41.169 40.800 0.007 0.000 1.096 64 D HN 1.108 nan 8.370 nan 0.000 0.516 65 G N 0.471 109.269 108.800 -0.002 0.000 2.574 65 G HA2 0.487 4.447 3.960 0.000 0.000 0.299 65 G HA3 0.487 4.447 3.960 0.000 0.000 0.299 65 G C -0.587 174.297 174.900 -0.027 0.000 1.298 65 G CA -0.617 44.478 45.100 -0.008 0.000 0.952 65 G HN 0.232 nan 8.290 nan 0.000 0.477 66 V N 0.857 120.750 119.914 -0.035 0.000 2.614 66 V HA 0.071 4.191 4.120 0.000 0.000 0.291 66 V C 0.929 176.967 176.094 -0.093 0.000 1.049 66 V CA -0.457 61.806 62.300 -0.061 0.000 1.038 66 V CB 1.575 33.364 31.823 -0.056 0.000 0.980 66 V HN 0.507 nan 8.190 nan 0.000 0.481 67 V N 4.370 124.192 119.914 -0.153 0.000 2.655 67 V HA -0.076 4.044 4.120 0.000 0.000 0.273 67 V C 0.688 176.606 176.094 -0.293 0.000 0.957 67 V CA 0.635 62.783 62.300 -0.254 0.000 1.167 67 V CB -0.624 30.930 31.823 -0.447 0.000 0.923 67 V HN 0.889 nan 8.190 nan 0.000 0.462 68 E N 5.036 125.173 120.200 -0.106 0.000 1.993 68 E HA 0.321 4.671 4.350 0.000 0.000 0.271 68 E C -0.313 176.400 176.600 0.188 0.000 1.008 68 E CA -0.131 56.271 56.400 0.004 0.000 0.814 68 E CB 0.323 30.077 29.700 0.089 0.000 1.098 68 E HN 0.553 nan 8.360 nan 0.000 0.407 69 F N 3.269 123.231 119.950 0.021 0.000 2.464 69 F HA 0.102 4.629 4.527 0.000 0.000 0.353 69 F C 1.049 176.881 175.800 0.054 0.000 1.191 69 F CA -0.422 57.590 58.000 0.021 0.000 1.147 69 F CB 0.671 39.679 39.000 0.013 0.000 1.294 69 F HN 0.302 nan 8.300 nan 0.000 0.583 70 Q N 3.883 123.849 119.800 0.276 0.000 2.834 70 Q HA 0.042 4.382 4.340 0.000 0.000 0.271 70 Q C -0.583 175.554 176.000 0.229 0.000 1.196 70 Q CA -0.554 55.389 55.803 0.233 0.000 1.063 70 Q CB 0.274 29.201 28.738 0.315 0.000 1.265 70 Q HN 0.467 nan 8.270 nan 0.000 0.526 71 D N 1.969 122.466 120.400 0.162 0.000 2.382 71 D HA -0.002 4.638 4.640 0.000 0.000 0.259 71 D C -0.203 176.195 176.300 0.163 0.000 1.224 71 D CA 0.257 54.355 54.000 0.163 0.000 0.894 71 D CB 0.673 41.529 40.800 0.094 0.000 1.127 71 D HN 0.443 nan 8.370 nan 0.000 0.487 72 R N 3.071 123.715 120.500 0.240 0.000 4.141 72 R HA 0.235 4.575 4.340 0.000 0.000 0.281 72 R C 1.317 177.642 176.300 0.043 0.000 1.608 72 R CA -0.220 55.903 56.100 0.038 0.000 1.426 72 R CB 0.045 30.151 30.300 -0.322 0.000 1.432 72 R HN 0.670 nan 8.270 nan 0.000 0.708 73 G N 2.364 111.207 108.800 0.073 0.000 2.596 73 G HA2 -0.485 3.475 3.960 0.000 0.000 0.334 73 G HA3 -0.485 3.475 3.960 0.000 0.000 0.334 73 G C 0.941 175.890 174.900 0.081 0.000 1.351 73 G CA 0.929 46.065 45.100 0.059 0.000 0.965 73 G HN 0.604 nan 8.290 nan 0.000 0.533 74 R N -0.480 120.051 120.500 0.052 0.000 2.198 74 R HA -0.099 4.241 4.340 0.000 0.000 0.258 74 R C 2.337 178.692 176.300 0.091 0.000 1.173 74 R CA 2.532 58.667 56.100 0.058 0.000 0.991 74 R CB -1.272 29.046 30.300 0.030 0.000 0.879 74 R HN 0.523 nan 8.270 nan 0.000 0.460 75 L N -0.558 120.707 121.223 0.070 0.000 2.129 75 L HA 0.061 4.401 4.340 0.000 0.000 0.212 75 L C 1.481 178.586 176.870 0.392 0.000 1.087 75 L CA 2.040 56.938 54.840 0.097 0.000 0.757 75 L CB -0.993 40.896 42.059 -0.284 0.000 0.896 75 L HN 0.763 nan 8.230 nan 0.000 0.434 76 G N -1.786 107.323 108.800 0.515 0.000 2.325 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.285 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.285 76 G C -1.205 173.978 174.900 0.472 0.000 1.303 76 G CA -1.055 44.282 45.100 0.396 0.000 0.970 76 G HN -0.050 nan 8.290 nan 0.000 0.490 77 R N -0.049 120.507 120.500 0.093 0.000 2.234 77 R HA 0.468 4.808 4.340 0.000 0.000 0.324 77 R C -1.324 174.881 176.300 -0.159 0.000 1.054 77 R CA -0.056 56.122 56.100 0.130 0.000 0.912 77 R CB 0.667 31.098 30.300 0.219 0.000 1.030 77 R HN 0.438 nan 8.270 nan 0.000 0.455 78 Y N 1.172 121.536 120.300 0.106 0.000 2.350 78 Y HA 0.243 4.793 4.550 0.000 0.000 0.338 78 Y C 0.396 176.356 175.900 0.100 0.000 0.961 78 Y CA -1.161 56.997 58.100 0.096 0.000 1.100 78 Y CB 1.852 40.396 38.460 0.139 0.000 1.179 78 Y HN 0.297 nan 8.280 nan 0.000 0.454 79 V N 0.903 120.836 119.914 0.031 0.000 2.539 79 V HA 0.627 4.747 4.120 0.000 0.000 0.292 79 V C -0.447 175.592 176.094 -0.092 0.000 1.045 79 V CA -0.424 61.869 62.300 -0.012 0.000 0.945 79 V CB 1.488 33.222 31.823 -0.148 0.000 0.993 79 V HN 0.789 nan 8.190 nan 0.000 0.464 80 H N 1.646 120.740 119.070 0.039 0.000 2.961 80 H HA 0.612 5.168 4.556 0.000 0.000 0.371 80 H C -1.461 173.868 175.328 0.000 0.000 1.190 80 H CA -0.476 55.585 56.048 0.021 0.000 1.138 80 H CB 2.573 32.358 29.762 0.038 0.000 1.816 80 H HN 0.658 nan 8.280 nan 0.000 0.551 81 V N 2.621 122.605 119.914 0.116 0.000 2.370 81 V HA 0.314 4.434 4.120 0.000 0.000 0.283 81 V C 0.571 176.699 176.094 0.056 0.000 1.023 81 V CA -0.869 61.462 62.300 0.050 0.000 0.857 81 V CB 1.553 33.387 31.823 0.018 0.000 0.985 81 V HN 0.541 nan 8.190 nan 0.000 0.443 82 R N 5.366 125.879 120.500 0.022 0.000 2.357 82 R HA 0.324 4.664 4.340 0.000 0.000 0.296 82 R C -2.538 173.765 176.300 0.005 0.000 1.052 82 R CA -1.908 54.199 56.100 0.011 0.000 0.988 82 R CB 1.282 31.576 30.300 -0.011 0.000 1.025 82 R HN 0.399 nan 8.270 nan 0.000 0.469 83 P HA -0.137 nan 4.420 nan 0.000 0.243 83 P C 0.510 177.810 177.300 -0.001 0.000 1.134 83 P CA 0.212 63.316 63.100 0.006 0.000 1.109 83 P CB -0.022 31.681 31.700 0.005 0.000 1.140 84 L N 3.202 124.424 121.223 -0.001 0.000 3.871 84 L HA -0.317 4.023 4.340 0.000 0.000 0.093 84 L C 0.845 177.711 176.870 -0.007 0.000 3.368 84 L CA 2.724 57.561 54.840 -0.005 0.000 1.569 84 L CB -1.441 40.617 42.059 -0.001 0.000 2.873 84 L HN 0.469 nan 8.230 nan 0.000 0.653 85 A N 0.000 122.817 122.820 -0.005 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 85 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486