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 3i1q_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 V N 1.853 121.736 119.914 -0.052 0.000 2.322 2 V HA 0.547 4.667 4.120 0.000 0.000 0.258 2 V C 0.077 176.098 176.094 -0.121 0.000 1.074 2 V CA -0.068 62.160 62.300 -0.120 0.000 0.909 2 V CB 0.168 31.874 31.823 -0.194 0.000 1.090 2 V HN 0.800 nan 8.190 nan 0.000 0.486 3 T N 6.630 121.123 114.554 -0.102 0.000 2.907 3 T HA 0.657 5.007 4.350 0.000 0.000 0.284 3 T C 0.126 174.766 174.700 -0.101 0.000 1.004 3 T CA -0.206 61.846 62.100 -0.079 0.000 1.063 3 T CB 1.333 70.172 68.868 -0.047 0.000 0.992 3 T HN 0.645 nan 8.240 nan 0.000 0.483 4 I N 4.090 124.611 120.570 -0.081 0.000 2.315 4 I HA 0.558 4.728 4.170 0.000 0.000 0.291 4 I C 0.495 176.584 176.117 -0.048 0.000 1.006 4 I CA -0.795 60.461 61.300 -0.073 0.000 1.265 4 I CB 0.525 38.491 38.000 -0.057 0.000 1.387 4 I HN 0.577 nan 8.210 nan 0.000 0.475 5 R N 4.441 124.923 120.500 -0.030 0.000 2.846 5 R HA 0.702 5.042 4.340 0.000 0.000 0.263 5 R C -1.711 174.603 176.300 0.023 0.000 1.080 5 R CA -1.164 54.929 56.100 -0.011 0.000 0.961 5 R CB 1.068 31.368 30.300 -0.001 0.000 1.231 5 R HN 0.197 nan 8.270 nan 0.000 0.465 6 L N 1.346 122.597 121.223 0.047 0.000 2.265 6 L HA 0.531 4.871 4.340 0.000 0.000 0.288 6 L C -0.329 176.682 176.870 0.235 0.000 1.058 6 L CA -0.216 54.712 54.840 0.147 0.000 0.809 6 L CB 1.129 43.234 42.059 0.078 0.000 1.179 6 L HN 0.854 nan 8.230 nan 0.000 0.429 7 A N 5.072 128.038 122.820 0.243 0.000 2.287 7 A HA 0.590 4.910 4.320 0.000 0.000 0.317 7 A C 0.074 177.718 177.584 0.099 0.000 1.220 7 A CA -0.730 51.404 52.037 0.162 0.000 0.835 7 A CB 0.472 19.560 19.000 0.147 0.000 1.180 7 A HN 0.657 nan 8.150 nan 0.000 0.500 8 R N 1.788 122.231 120.500 -0.094 0.000 2.316 8 R HA 0.272 4.612 4.340 0.000 0.000 0.314 8 R C -0.373 175.745 176.300 -0.304 0.000 1.069 8 R CA -0.066 55.824 56.100 -0.350 0.000 0.959 8 R CB 0.147 30.232 30.300 -0.358 0.000 0.987 8 R HN 0.936 nan 8.270 nan 0.000 0.446 9 H N 2.329 121.344 119.070 -0.093 0.000 3.535 9 H HA 0.081 4.637 4.556 0.000 0.000 0.260 9 H C 1.373 176.694 175.328 -0.012 0.000 1.173 9 H CA 0.567 56.615 56.048 -0.000 0.000 1.168 9 H CB 1.331 31.146 29.762 0.088 0.000 1.568 9 H HN 0.868 nan 8.280 nan 0.000 0.602 10 G N 1.850 110.692 108.800 0.069 0.000 2.844 10 G HA2 0.107 4.067 3.960 0.000 0.000 0.211 10 G HA3 0.107 4.067 3.960 0.000 0.000 0.211 10 G C 0.291 175.185 174.900 -0.010 0.000 1.368 10 G CA 1.458 46.589 45.100 0.052 0.000 0.815 10 G HN 0.568 nan 8.290 nan 0.000 0.649 11 A N -2.817 119.985 122.820 -0.029 0.000 2.440 11 A HA 0.510 4.830 4.320 0.000 0.000 0.298 11 A C -0.470 177.097 177.584 -0.028 0.000 0.955 11 A CA 0.015 52.035 52.037 -0.029 0.000 0.581 11 A CB -0.218 18.764 19.000 -0.031 0.000 1.424 11 A HN 0.557 nan 8.150 nan 0.000 0.484 12 K N 0.556 120.942 120.400 -0.022 0.000 2.436 12 K HA 0.277 4.597 4.320 0.000 0.000 0.282 12 K C 0.297 176.890 176.600 -0.010 0.000 1.044 12 K CA 0.848 57.125 56.287 -0.016 0.000 1.028 12 K CB 0.054 32.547 32.500 -0.012 0.000 0.919 12 K HN 0.609 nan 8.250 nan 0.000 0.474 13 K N 1.836 122.234 120.400 -0.004 0.000 3.615 13 K HA -0.199 4.121 4.320 0.000 0.000 0.269 13 K C -0.408 176.197 176.600 0.008 0.000 1.107 13 K CA 1.433 57.722 56.287 0.004 0.000 1.059 13 K CB -0.855 31.647 32.500 0.002 0.000 1.317 13 K HN 0.770 nan 8.250 nan 0.000 0.494 14 R N 0.977 121.477 120.500 0.001 0.000 2.644 14 R HA 0.207 4.547 4.340 0.000 0.000 0.271 14 R C -2.403 173.902 176.300 0.009 0.000 1.687 14 R CA -1.366 54.739 56.100 0.008 0.000 1.655 14 R CB 1.771 32.070 30.300 -0.000 0.000 1.285 14 R HN -0.004 nan 8.270 nan 0.000 0.643 15 P HA -0.008 nan 4.420 nan 0.000 0.273 15 P C -0.644 176.677 177.300 0.034 0.000 1.258 15 P CA 0.108 63.168 63.100 -0.068 0.000 0.802 15 P CB 0.641 32.270 31.700 -0.118 0.000 1.040 16 F N -0.441 119.333 119.950 -0.293 0.000 3.572 16 F HA 0.250 4.777 4.527 0.000 0.000 0.375 16 F C -1.302 174.452 175.800 -0.078 0.000 1.152 16 F CA -0.669 57.260 58.000 -0.119 0.000 1.445 16 F CB -0.292 38.658 39.000 -0.084 0.000 1.917 16 F HN 0.078 nan 8.300 nan 0.000 0.797 17 Y N 2.531 122.702 120.300 -0.214 0.000 2.262 17 Y HA 0.585 5.136 4.550 0.000 0.000 0.368 17 Y C 0.337 176.219 175.900 -0.030 0.000 1.352 17 Y CA -0.258 57.837 58.100 -0.008 0.000 1.760 17 Y CB 0.412 38.929 38.460 0.096 0.000 1.627 17 Y HN 0.544 nan 8.280 nan 0.000 0.606 18 Q N 0.254 120.208 119.800 0.257 0.000 2.567 18 Q HA 0.342 4.682 4.340 0.000 0.000 0.233 18 Q C -1.797 174.268 176.000 0.108 0.000 0.833 18 Q CA -0.306 55.601 55.803 0.173 0.000 0.844 18 Q CB 1.460 30.310 28.738 0.186 0.000 1.423 18 Q HN 0.584 nan 8.270 nan 0.000 0.442 19 V N 4.326 124.278 119.914 0.063 0.000 2.585 19 V HA 0.653 4.773 4.120 0.000 0.000 0.296 19 V C -0.716 175.365 176.094 -0.021 0.000 1.035 19 V CA 0.609 62.913 62.300 0.007 0.000 1.084 19 V CB 1.031 32.834 31.823 -0.033 0.000 0.953 19 V HN 0.636 nan 8.190 nan 0.000 0.483 20 V N 6.520 126.413 119.914 -0.034 0.000 3.077 20 V HA 0.487 4.607 4.120 0.000 0.000 0.299 20 V C -0.827 175.219 176.094 -0.081 0.000 1.276 20 V CA -0.527 61.733 62.300 -0.066 0.000 0.993 20 V CB 2.646 34.399 31.823 -0.117 0.000 1.076 20 V HN 0.743 nan 8.190 nan 0.000 0.434 21 V N 5.813 125.641 119.914 -0.143 0.000 2.408 21 V HA 0.868 4.988 4.120 0.000 0.000 0.267 21 V C 0.605 176.564 176.094 -0.225 0.000 1.047 21 V CA 0.766 62.881 62.300 -0.308 0.000 0.937 21 V CB 0.482 31.855 31.823 -0.749 0.000 0.999 21 V HN 1.293 nan 8.190 nan 0.000 0.472 22 A N 3.908 126.627 122.820 -0.169 0.000 2.552 22 A HA 0.666 4.986 4.320 0.000 0.000 0.288 22 A C -1.037 176.485 177.584 -0.104 0.000 1.193 22 A CA -0.641 51.352 52.037 -0.074 0.000 0.713 22 A CB 1.401 20.433 19.000 0.054 0.000 1.305 22 A HN 0.608 nan 8.150 nan 0.000 0.424 23 D N 0.512 120.874 120.400 -0.063 0.000 2.295 23 D HA 0.282 4.922 4.640 0.000 0.000 0.248 23 D C 1.593 177.874 176.300 -0.033 0.000 1.154 23 D CA 0.682 54.649 54.000 -0.054 0.000 0.857 23 D CB 1.332 42.106 40.800 -0.042 0.000 1.117 23 D HN 0.513 nan 8.370 nan 0.000 0.468 24 S N 4.634 120.314 115.700 -0.033 0.000 2.400 24 S HA -0.296 4.174 4.470 0.000 0.000 0.234 24 S C 1.665 176.258 174.600 -0.012 0.000 1.049 24 S CA 1.012 59.200 58.200 -0.021 0.000 1.039 24 S CB -0.235 62.953 63.200 -0.020 0.000 0.856 24 S HN 0.613 nan 8.310 nan 0.000 0.465 25 R N 1.778 122.270 120.500 -0.013 0.000 2.189 25 R HA 0.150 4.490 4.340 0.000 0.000 0.223 25 R C 0.453 176.749 176.300 -0.007 0.000 1.092 25 R CA 0.707 56.802 56.100 -0.009 0.000 0.989 25 R CB -0.447 29.847 30.300 -0.011 0.000 0.876 25 R HN 0.589 nan 8.270 nan 0.000 0.457 26 N N 0.295 118.991 118.700 -0.007 0.000 2.513 26 N HA 0.245 4.985 4.740 0.000 0.000 0.274 26 N C -0.457 175.059 175.510 0.010 0.000 1.189 26 N CA -0.527 52.522 53.050 -0.002 0.000 0.975 26 N CB 0.994 39.477 38.487 -0.006 0.000 1.157 26 N HN 0.105 nan 8.380 nan 0.000 0.465 27 A N 1.107 123.934 122.820 0.012 0.000 2.409 27 A HA 0.017 4.337 4.320 0.000 0.000 0.246 27 A C 1.537 179.141 177.584 0.033 0.000 1.099 27 A CA 0.001 52.048 52.037 0.017 0.000 0.789 27 A CB 0.253 19.260 19.000 0.011 0.000 1.053 27 A HN 0.892 nan 8.150 nan 0.000 0.503 28 R N -0.089 120.428 120.500 0.028 0.000 2.083 28 R HA -0.135 4.205 4.340 0.000 0.000 0.237 28 R C 0.346 176.677 176.300 0.051 0.000 1.137 28 R CA 1.953 58.075 56.100 0.037 0.000 0.951 28 R CB -0.209 30.105 30.300 0.023 0.000 0.851 28 R HN 0.822 nan 8.270 nan 0.000 0.434 29 N N -0.029 118.686 118.700 0.025 0.000 2.276 29 N HA 0.061 4.801 4.740 0.000 0.000 0.212 29 N C 0.406 176.001 175.510 0.141 0.000 1.127 29 N CA 0.440 53.511 53.050 0.035 0.000 0.834 29 N CB 1.101 39.528 38.487 -0.100 0.000 1.014 29 N HN 0.260 nan 8.380 nan 0.000 0.491 30 G N 0.440 109.315 108.800 0.125 0.000 2.783 30 G HA2 0.153 4.113 3.960 0.000 0.000 0.182 30 G HA3 0.153 4.113 3.960 0.000 0.000 0.182 30 G C 0.049 174.994 174.900 0.074 0.000 1.516 30 G CA -0.474 44.677 45.100 0.086 0.000 1.079 30 G HN 0.154 nan 8.290 nan 0.000 0.573 31 R N -0.381 120.082 120.500 -0.061 0.000 2.590 31 R HA 0.402 4.742 4.340 0.000 0.000 0.274 31 R C -0.722 175.500 176.300 -0.129 0.000 1.061 31 R CA -0.016 55.932 56.100 -0.255 0.000 1.081 31 R CB 0.073 30.255 30.300 -0.197 0.000 0.984 31 R HN 0.374 nan 8.270 nan 0.000 0.448 32 F N 1.517 121.464 119.950 -0.005 0.000 2.675 32 F HA 0.464 4.991 4.527 0.000 0.000 0.324 32 F C 0.210 175.984 175.800 -0.043 0.000 1.106 32 F CA -1.201 56.779 58.000 -0.032 0.000 0.970 32 F CB 0.798 39.793 39.000 -0.007 0.000 1.385 32 F HN 0.248 nan 8.300 nan 0.000 0.489 33 I N -0.320 120.366 120.570 0.193 0.000 3.526 33 I HA 0.224 4.394 4.170 0.000 0.000 0.294 33 I C -0.565 175.693 176.117 0.234 0.000 1.229 33 I CA 0.438 61.790 61.300 0.086 0.000 1.408 33 I CB 0.253 38.128 38.000 -0.208 0.000 1.127 33 I HN 0.797 nan 8.210 nan 0.000 0.439 34 E N 0.638 120.996 120.200 0.262 0.000 2.470 34 E HA 0.242 4.592 4.350 0.000 0.000 0.287 34 E C -0.795 175.846 176.600 0.068 0.000 1.126 34 E CA -0.846 55.700 56.400 0.243 0.000 0.902 34 E CB 1.098 30.974 29.700 0.292 0.000 1.196 34 E HN -0.048 nan 8.360 nan 0.000 0.430 35 R N 1.151 121.647 120.500 -0.007 0.000 2.694 35 R HA 0.355 4.695 4.340 0.000 0.000 0.268 35 R C -0.301 176.009 176.300 0.017 0.000 1.061 35 R CA 0.381 56.435 56.100 -0.077 0.000 1.133 35 R CB 1.350 31.606 30.300 -0.073 0.000 1.020 35 R HN 0.502 nan 8.270 nan 0.000 0.475 36 V N 1.579 121.494 119.914 0.003 0.000 3.686 36 V HA 0.298 4.418 4.120 0.000 0.000 0.299 36 V C -0.190 175.889 176.094 -0.025 0.000 1.607 36 V CA 0.791 63.104 62.300 0.022 0.000 1.172 36 V CB 0.394 32.245 31.823 0.047 0.000 0.972 36 V HN 1.101 nan 8.190 nan 0.000 0.442 37 G N 0.807 109.591 108.800 -0.025 0.000 2.369 37 G HA2 0.327 4.287 3.960 0.000 0.000 0.295 37 G HA3 0.327 4.287 3.960 0.000 0.000 0.295 37 G C -1.305 173.585 174.900 -0.016 0.000 1.298 37 G CA -0.055 44.973 45.100 -0.119 0.000 0.940 37 G HN 1.023 nan 8.290 nan 0.000 0.536 38 F N -2.634 117.325 119.950 0.015 0.000 2.692 38 F HA 0.935 5.462 4.527 0.000 0.000 0.320 38 F C -1.126 174.657 175.800 -0.029 0.000 1.123 38 F CA -2.348 55.617 58.000 -0.057 0.000 0.961 38 F CB 1.975 40.945 39.000 -0.050 0.000 1.383 38 F HN 0.993 nan 8.300 nan 0.000 0.483 39 F N 2.430 122.340 119.950 -0.068 0.000 3.361 39 F HA 0.349 4.876 4.527 0.000 0.000 0.390 39 F C -1.335 174.358 175.800 -0.178 0.000 1.251 39 F CA -0.883 57.072 58.000 -0.074 0.000 1.260 39 F CB 0.473 39.418 39.000 -0.091 0.000 1.847 39 F HN 0.676 nan 8.300 nan 0.000 0.673 40 N N 7.599 125.965 118.700 -0.556 0.000 2.406 40 N HA 0.180 4.920 4.740 0.000 0.000 0.265 40 N C -1.609 173.448 175.510 -0.754 0.000 1.203 40 N CA -1.340 51.435 53.050 -0.458 0.000 0.945 40 N CB 1.433 39.944 38.487 0.041 0.000 1.165 40 N HN 0.361 nan 8.380 nan 0.000 0.485 41 P HA -0.136 nan 4.420 nan 0.000 0.221 41 P C 0.912 178.102 177.300 -0.184 0.000 1.145 41 P CA 1.118 63.880 63.100 -0.564 0.000 0.795 41 P CB 0.592 32.211 31.700 -0.135 0.000 0.775 42 I N -1.574 118.925 120.570 -0.118 0.000 5.420 42 I HA 0.265 4.435 4.170 0.000 0.000 0.236 42 I C 1.988 178.098 176.117 -0.011 0.000 0.905 42 I CA 0.609 61.892 61.300 -0.029 0.000 2.003 42 I CB -1.627 36.371 38.000 -0.003 0.000 1.473 42 I HN -0.022 nan 8.210 nan 0.000 0.475 43 A N 1.087 123.912 122.820 0.007 0.000 4.320 43 A HA -0.303 4.017 4.320 0.000 0.000 0.253 43 A C 0.888 178.487 177.584 0.025 0.000 0.699 43 A CA 2.585 54.638 52.037 0.026 0.000 1.188 43 A CB -1.942 17.086 19.000 0.046 0.000 1.126 43 A HN 2.062 nan 8.150 nan 0.000 0.699 44 S N -1.445 114.269 115.700 0.023 0.000 3.661 44 S HA -0.171 4.299 4.470 0.000 0.000 0.772 44 S C -0.520 174.099 174.600 0.030 0.000 1.194 44 S CA 1.284 59.498 58.200 0.024 0.000 1.148 44 S CB -1.216 61.995 63.200 0.018 0.000 0.564 44 S HN 2.209 nan 8.310 nan 0.000 0.482 45 E N 2.028 122.245 120.200 0.028 0.000 2.168 45 E HA 0.310 4.660 4.350 0.000 0.000 0.254 45 E C 0.217 176.833 176.600 0.027 0.000 1.228 45 E CA 0.503 56.921 56.400 0.029 0.000 0.956 45 E CB -0.346 29.369 29.700 0.024 0.000 1.031 45 E HN 0.717 nan 8.360 nan 0.000 0.441 46 K N 1.940 122.360 120.400 0.033 0.000 2.522 46 K HA 0.179 4.499 4.320 0.000 0.000 0.270 46 K C 0.529 177.152 176.600 0.038 0.000 0.926 46 K CA -0.583 55.722 56.287 0.030 0.000 0.730 46 K CB 0.037 32.553 32.500 0.025 0.000 1.418 46 K HN 0.093 nan 8.250 nan 0.000 0.337 47 E N 0.633 120.855 120.200 0.035 0.000 1.998 47 E HA -0.250 4.100 4.350 0.000 0.000 0.221 47 E C 0.022 176.658 176.600 0.060 0.000 1.018 47 E CA 2.068 58.493 56.400 0.041 0.000 0.891 47 E CB -0.270 29.450 29.700 0.034 0.000 0.807 47 E HN 0.544 nan 8.360 nan 0.000 0.523 48 E N -0.811 119.433 120.200 0.073 0.000 2.314 48 E HA 0.316 4.666 4.350 0.000 0.000 0.262 48 E C 0.120 176.799 176.600 0.132 0.000 1.093 48 E CA 0.464 56.933 56.400 0.115 0.000 0.908 48 E CB 1.518 31.298 29.700 0.134 0.000 1.091 48 E HN 0.271 nan 8.360 nan 0.000 0.425 49 G N 0.314 109.228 108.800 0.190 0.000 3.791 49 G HA2 0.100 4.060 3.960 0.000 0.000 0.176 49 G HA3 0.100 4.060 3.960 0.000 0.000 0.176 49 G C -0.571 174.493 174.900 0.273 0.000 1.298 49 G CA 0.124 45.336 45.100 0.186 0.000 0.928 49 G HN 0.483 nan 8.290 nan 0.000 0.546 50 T N 1.396 116.083 114.554 0.223 0.000 3.187 50 T HA 0.463 4.814 4.350 0.000 0.000 0.328 50 T C -0.435 174.200 174.700 -0.108 0.000 0.951 50 T CA -0.553 61.637 62.100 0.151 0.000 1.049 50 T CB 2.059 71.043 68.868 0.194 0.000 1.015 50 T HN 0.392 nan 8.240 nan 0.000 0.461 51 R N 2.778 122.945 120.500 -0.556 0.000 2.637 51 R HA 0.753 5.093 4.340 0.000 0.000 0.269 51 R C -1.247 174.765 176.300 -0.480 0.000 1.089 51 R CA -0.508 55.222 56.100 -0.616 0.000 1.177 51 R CB 0.498 30.193 30.300 -1.008 0.000 1.091 51 R HN 0.463 nan 8.270 nan 0.000 0.540 52 L N 1.738 122.794 121.223 -0.280 0.000 2.787 52 L HA 0.108 4.448 4.340 0.000 0.000 0.260 52 L C -1.402 175.407 176.870 -0.100 0.000 0.921 52 L CA -0.091 54.641 54.840 -0.180 0.000 0.984 52 L CB 2.005 43.982 42.059 -0.137 0.000 1.519 52 L HN 0.748 nan 8.230 nan 0.000 0.452 53 D N 3.253 123.615 120.400 -0.063 0.000 3.038 53 D HA 0.207 4.847 4.640 0.000 0.000 0.243 53 D C 1.376 177.677 176.300 0.001 0.000 1.245 53 D CA -0.009 53.979 54.000 -0.020 0.000 0.871 53 D CB 0.261 41.065 40.800 0.005 0.000 1.089 53 D HN 0.500 nan 8.370 nan 0.000 0.464 54 L N 0.733 121.950 121.223 -0.011 0.000 2.149 54 L HA -0.380 3.960 4.340 0.000 0.000 0.223 54 L C 2.242 179.127 176.870 0.025 0.000 1.089 54 L CA 2.132 56.973 54.840 0.003 0.000 0.800 54 L CB -0.864 41.190 42.059 -0.009 0.000 0.897 54 L HN 0.460 nan 8.230 nan 0.000 0.443 55 D N -0.435 119.977 120.400 0.019 0.000 2.156 55 D HA -0.272 4.368 4.640 0.000 0.000 0.190 55 D C 2.002 178.337 176.300 0.059 0.000 0.998 55 D CA 1.651 55.666 54.000 0.024 0.000 0.842 55 D CB -0.590 40.211 40.800 0.002 0.000 0.974 55 D HN 0.301 nan 8.370 nan 0.000 0.447 56 R N 0.511 121.050 120.500 0.066 0.000 2.127 56 R HA -0.013 4.328 4.340 0.000 0.000 0.238 56 R C 2.735 179.173 176.300 0.230 0.000 1.134 56 R CA 0.363 56.542 56.100 0.132 0.000 0.975 56 R CB -0.803 29.575 30.300 0.130 0.000 0.865 56 R HN 0.465 nan 8.270 nan 0.000 0.447 57 I N 0.659 121.327 120.570 0.164 0.000 2.099 57 I HA -0.291 3.879 4.170 0.000 0.000 0.239 57 I C 2.344 178.554 176.117 0.154 0.000 1.066 57 I CA 1.693 63.089 61.300 0.160 0.000 1.324 57 I CB -0.472 37.572 38.000 0.074 0.000 1.037 57 I HN 0.115 nan 8.210 nan 0.000 0.401 58 A N -0.577 122.307 122.820 0.106 0.000 2.172 58 A HA -0.245 4.076 4.320 0.000 0.000 0.216 58 A C 2.008 179.648 177.584 0.094 0.000 1.154 58 A CA 1.649 53.734 52.037 0.080 0.000 0.701 58 A CB -0.895 18.135 19.000 0.050 0.000 0.789 58 A HN 0.622 nan 8.150 nan 0.000 0.465 59 H N -2.309 116.775 119.070 0.023 0.000 2.294 59 H HA -0.117 4.439 4.556 0.000 0.000 0.306 59 H C 1.790 177.096 175.328 -0.036 0.000 1.065 59 H CA 1.890 57.908 56.048 -0.050 0.000 1.343 59 H CB -0.525 29.159 29.762 -0.132 0.000 1.396 59 H HN 0.541 nan 8.280 nan 0.000 0.506 60 W N 0.426 121.592 121.300 -0.223 0.000 2.318 60 W HA -0.216 4.444 4.660 0.000 0.000 0.313 60 W C 2.624 179.039 176.519 -0.174 0.000 1.221 60 W CA 1.707 58.901 57.345 -0.253 0.000 1.266 60 W CB -0.376 29.046 29.460 -0.064 0.000 1.150 60 W HN 0.090 nan 8.180 nan 0.000 0.496 61 V N 0.304 120.306 119.914 0.146 0.000 2.392 61 V HA -0.266 3.854 4.120 0.000 0.000 0.249 61 V C 2.349 178.453 176.094 0.018 0.000 1.059 61 V CA 1.973 64.318 62.300 0.074 0.000 1.051 61 V CB -1.700 30.157 31.823 0.056 0.000 0.658 61 V HN 0.409 nan 8.190 nan 0.000 0.455 62 G N -1.154 107.629 108.800 -0.029 0.000 2.422 62 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 62 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 62 G C 1.475 176.325 174.900 -0.084 0.000 1.146 62 G CA 0.656 45.725 45.100 -0.052 0.000 0.769 62 G HN 0.482 nan 8.290 nan 0.000 0.547 63 Q N -0.603 119.101 119.800 -0.160 0.000 2.488 63 Q HA 0.269 4.609 4.340 0.000 0.000 0.211 63 Q C 1.731 177.739 176.000 0.013 0.000 0.967 63 Q CA 0.959 56.695 55.803 -0.111 0.000 0.926 63 Q CB 0.045 28.666 28.738 -0.196 0.000 0.992 63 Q HN 0.564 nan 8.270 nan 0.000 0.506 64 G N -2.207 106.612 108.800 0.030 0.000 2.159 64 G HA2 -0.113 3.847 3.960 0.000 0.000 0.170 64 G HA3 -0.113 3.847 3.960 0.000 0.000 0.170 64 G C 0.285 175.217 174.900 0.054 0.000 1.007 64 G CA -0.129 44.994 45.100 0.039 0.000 0.672 64 G HN 0.529 nan 8.290 nan 0.000 0.507 65 A N -0.330 122.541 122.820 0.085 0.000 2.251 65 A HA 0.868 5.188 4.320 0.000 0.000 0.277 65 A C 1.343 178.942 177.584 0.025 0.000 1.313 65 A CA 1.631 53.705 52.037 0.061 0.000 0.813 65 A CB 0.011 19.064 19.000 0.089 0.000 1.210 65 A HN 1.801 nan 8.150 nan 0.000 0.509 66 T N -3.625 110.930 114.554 0.002 0.000 2.541 66 T HA 0.675 5.025 4.350 0.000 0.000 0.222 66 T C -0.662 174.030 174.700 -0.014 0.000 0.819 66 T CA 0.122 62.218 62.100 -0.007 0.000 1.203 66 T CB 0.574 69.432 68.868 -0.017 0.000 1.640 66 T HN 1.636 nan 8.240 nan 0.000 0.507 67 I N 0.266 120.822 120.570 -0.025 0.000 2.688 67 I HA 0.413 4.583 4.170 0.000 0.000 0.287 67 I C -1.075 175.018 176.117 -0.040 0.000 1.707 67 I CA -0.112 61.169 61.300 -0.033 0.000 1.043 67 I CB 1.835 39.817 38.000 -0.029 0.000 1.540 67 I HN 0.806 nan 8.210 nan 0.000 0.463 68 S N 4.573 120.244 115.700 -0.049 0.000 2.562 68 S HA 0.149 4.619 4.470 0.000 0.000 0.281 68 S C 0.610 175.168 174.600 -0.069 0.000 1.333 68 S CA 0.165 58.332 58.200 -0.056 0.000 1.052 68 S CB 0.627 63.789 63.200 -0.062 0.000 0.884 68 S HN 0.694 nan 8.310 nan 0.000 0.506 69 D N 1.679 122.040 120.400 -0.065 0.000 2.264 69 D HA -0.105 4.535 4.640 0.000 0.000 0.208 69 D C 1.535 177.775 176.300 -0.100 0.000 0.966 69 D CA 0.629 54.587 54.000 -0.071 0.000 0.864 69 D CB 0.021 40.787 40.800 -0.056 0.000 0.933 69 D HN 0.296 nan 8.370 nan 0.000 0.499 70 R N 0.303 120.728 120.500 -0.125 0.000 2.223 70 R HA 0.184 4.524 4.340 0.000 0.000 0.198 70 R C 1.569 177.726 176.300 -0.238 0.000 0.984 70 R CA 0.319 56.306 56.100 -0.188 0.000 1.018 70 R CB -0.200 29.972 30.300 -0.213 0.000 0.945 70 R HN 0.129 nan 8.270 nan 0.000 0.479 71 V N 0.414 120.219 119.914 -0.181 0.000 2.346 71 V HA -0.053 4.067 4.120 0.000 0.000 0.244 71 V C 2.264 178.270 176.094 -0.146 0.000 1.037 71 V CA 1.655 63.850 62.300 -0.174 0.000 1.029 71 V CB -0.835 30.918 31.823 -0.116 0.000 0.663 71 V HN 0.408 nan 8.190 nan 0.000 0.454 72 A N 0.403 123.157 122.820 -0.109 0.000 1.927 72 A HA -0.279 4.041 4.320 0.000 0.000 0.220 72 A C 2.418 179.941 177.584 -0.103 0.000 1.185 72 A CA 2.675 54.659 52.037 -0.088 0.000 0.639 72 A CB -0.931 18.028 19.000 -0.068 0.000 0.820 72 A HN 0.609 nan 8.150 nan 0.000 0.451 73 A N -0.113 122.629 122.820 -0.129 0.000 1.841 73 A HA -0.113 4.208 4.320 0.000 0.000 0.216 73 A C 2.169 179.656 177.584 -0.163 0.000 1.199 73 A CA 1.643 53.596 52.037 -0.140 0.000 0.621 73 A CB -0.873 18.029 19.000 -0.165 0.000 0.835 73 A HN 0.520 nan 8.150 nan 0.000 0.445 74 L N -0.473 120.609 121.223 -0.236 0.000 1.997 74 L HA -0.287 4.053 4.340 0.000 0.000 0.216 74 L C 2.618 179.398 176.870 -0.150 0.000 1.074 74 L CA 1.848 56.540 54.840 -0.245 0.000 0.763 74 L CB -0.890 40.966 42.059 -0.339 0.000 0.890 74 L HN 0.426 nan 8.230 nan 0.000 0.434 75 I N -0.015 120.480 120.570 -0.126 0.000 2.118 75 I HA -0.295 3.875 4.170 0.000 0.000 0.241 75 I C 2.324 178.401 176.117 -0.068 0.000 1.070 75 I CA 1.489 62.738 61.300 -0.085 0.000 1.327 75 I CB -0.283 37.677 38.000 -0.067 0.000 1.034 75 I HN 0.162 nan 8.210 nan 0.000 0.405 76 K N 0.538 120.897 120.400 -0.067 0.000 2.505 76 K HA -0.046 4.274 4.320 0.000 0.000 0.192 76 K C 1.616 178.185 176.600 -0.052 0.000 1.025 76 K CA 0.575 56.831 56.287 -0.052 0.000 1.086 76 K CB -0.011 32.461 32.500 -0.047 0.000 0.840 76 K HN 0.159 nan 8.250 nan 0.000 0.514 77 E N -0.735 119.425 120.200 -0.066 0.000 2.206 77 E HA 0.027 4.377 4.350 0.000 0.000 0.195 77 E C 0.254 176.828 176.600 -0.043 0.000 0.935 77 E CA 0.347 56.711 56.400 -0.059 0.000 0.875 77 E CB 0.315 29.964 29.700 -0.084 0.000 0.841 77 E HN 0.014 nan 8.360 nan 0.000 0.477 78 V N 3.041 122.924 119.914 -0.051 0.000 3.387 78 V HA -0.028 4.092 4.120 0.000 0.000 0.353 78 V C 0.048 176.124 176.094 -0.030 0.000 1.193 78 V CA 0.267 62.545 62.300 -0.037 0.000 1.379 78 V CB -1.470 30.324 31.823 -0.048 0.000 1.157 78 V HN 0.245 nan 8.190 nan 0.000 0.431 79 N N 1.670 120.353 118.700 -0.028 0.000 1.211 79 N HA -0.370 4.370 4.740 0.000 0.000 0.135 79 N C 1.252 176.748 175.510 -0.023 0.000 0.603 79 N CA 2.413 55.450 53.050 -0.022 0.000 0.964 79 N CB -0.790 37.688 38.487 -0.015 0.000 1.307 79 N HN 0.607 nan 8.380 nan 0.000 0.501 80 K N -1.974 118.415 120.400 -0.018 0.000 2.804 80 K HA 0.316 4.636 4.320 0.000 0.000 0.187 80 K C 0.631 177.224 176.600 -0.012 0.000 2.305 80 K CA 0.629 56.906 56.287 -0.016 0.000 1.426 80 K CB -0.779 31.712 32.500 -0.015 0.000 2.580 80 K HN 0.325 nan 8.250 nan 0.000 0.527 81 A N 1.215 124.030 122.820 -0.009 0.000 2.275 81 A HA 0.700 5.020 4.320 0.000 0.000 0.212 81 A C 0.436 178.017 177.584 -0.005 0.000 1.201 81 A CA 0.783 52.816 52.037 -0.007 0.000 0.843 81 A CB 0.197 19.194 19.000 -0.005 0.000 0.873 81 A HN 0.439 nan 8.150 nan 0.000 0.492 82 A N 0.000 122.816 122.820 -0.006 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 82 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486