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 3ofb_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 3.809 123.721 119.914 -0.003 0.000 2.963 2 V HA 0.856 4.976 4.120 0.000 0.000 0.306 2 V C -0.371 175.693 176.094 -0.050 0.000 1.077 2 V CA 1.410 63.684 62.300 -0.042 0.000 1.124 2 V CB 1.425 33.234 31.823 -0.024 0.000 0.987 2 V HN 1.097 nan 8.190 nan 0.000 0.487 3 T N 5.411 119.908 114.554 -0.093 0.000 2.942 3 T HA 0.549 4.899 4.350 0.000 0.000 0.327 3 T C -1.331 173.300 174.700 -0.114 0.000 1.360 3 T CA -0.598 61.456 62.100 -0.077 0.000 1.055 3 T CB 1.038 69.878 68.868 -0.048 0.000 1.261 3 T HN 0.588 nan 8.240 nan 0.000 0.485 4 I N 5.109 125.623 120.570 -0.095 0.000 2.353 4 I HA 0.699 4.870 4.170 0.000 0.000 0.293 4 I C 0.723 176.797 176.117 -0.071 0.000 0.992 4 I CA -0.225 61.015 61.300 -0.100 0.000 1.268 4 I CB 1.299 39.250 38.000 -0.081 0.000 1.387 4 I HN 0.798 nan 8.210 nan 0.000 0.478 5 R N 5.306 125.770 120.500 -0.060 0.000 3.174 5 R HA 0.901 5.241 4.340 0.000 0.000 0.261 5 R C -1.892 174.395 176.300 -0.022 0.000 1.071 5 R CA -1.047 55.025 56.100 -0.048 0.000 0.936 5 R CB 1.081 31.364 30.300 -0.028 0.000 1.436 5 R HN 0.329 nan 8.270 nan 0.000 0.424 6 L N -2.170 119.058 121.223 0.008 0.000 2.464 6 L HA 0.883 5.223 4.340 0.000 0.000 0.266 6 L C -0.911 176.082 176.870 0.205 0.000 0.965 6 L CA -0.941 53.955 54.840 0.094 0.000 0.833 6 L CB 2.167 44.253 42.059 0.045 0.000 1.296 6 L HN 0.856 nan 8.230 nan 0.000 0.405 7 A N 2.319 125.300 122.820 0.269 0.000 2.301 7 A HA 0.687 5.007 4.320 0.000 0.000 0.312 7 A C -0.001 177.739 177.584 0.261 0.000 1.182 7 A CA -0.678 51.508 52.037 0.248 0.000 0.826 7 A CB 0.769 19.922 19.000 0.255 0.000 1.134 7 A HN 0.836 nan 8.150 nan 0.000 0.501 8 R N 2.294 122.840 120.500 0.077 0.000 2.309 8 R HA 0.269 4.609 4.340 0.000 0.000 0.331 8 R C -0.592 175.569 176.300 -0.231 0.000 1.116 8 R CA 0.251 56.293 56.100 -0.097 0.000 0.970 8 R CB -0.289 29.955 30.300 -0.094 0.000 1.024 8 R HN 0.978 nan 8.270 nan 0.000 0.472 9 H N 1.712 120.774 119.070 -0.012 0.000 3.641 9 H HA 0.566 5.122 4.556 0.000 0.000 0.241 9 H C 1.004 176.346 175.328 0.022 0.000 1.629 9 H CA 0.431 56.506 56.048 0.045 0.000 1.609 9 H CB 0.482 30.325 29.762 0.135 0.000 1.016 9 H HN 0.776 nan 8.280 nan 0.000 0.866 10 G N -0.384 108.551 108.800 0.226 0.000 2.528 10 G HA2 0.146 4.106 3.960 0.000 0.000 0.262 10 G HA3 0.146 4.106 3.960 0.000 0.000 0.262 10 G C -0.430 174.493 174.900 0.039 0.000 1.200 10 G CA 0.242 45.404 45.100 0.102 0.000 0.951 10 G HN 1.082 nan 8.290 nan 0.000 0.566 11 A N -0.992 121.836 122.820 0.013 0.000 2.564 11 A HA 0.833 5.153 4.320 0.000 0.000 0.288 11 A C 0.140 177.720 177.584 -0.006 0.000 1.164 11 A CA 0.670 52.706 52.037 -0.001 0.000 0.712 11 A CB 1.158 20.155 19.000 -0.004 0.000 1.303 11 A HN 1.607 nan 8.150 nan 0.000 0.418 12 K N 0.904 121.299 120.400 -0.007 0.000 2.441 12 K HA -0.012 4.308 4.320 0.000 0.000 0.273 12 K C -0.178 176.421 176.600 -0.001 0.000 1.090 12 K CA 1.008 57.291 56.287 -0.006 0.000 1.158 12 K CB -0.086 32.411 32.500 -0.004 0.000 0.847 12 K HN 0.528 nan 8.250 nan 0.000 0.483 13 K N 2.016 122.416 120.400 0.001 0.000 3.407 13 K HA -0.223 4.097 4.320 0.000 0.000 0.312 13 K C -0.599 176.008 176.600 0.011 0.000 1.302 13 K CA 1.275 57.567 56.287 0.008 0.000 0.931 13 K CB -1.352 31.153 32.500 0.009 0.000 1.257 13 K HN 0.794 nan 8.250 nan 0.000 0.454 14 R N 0.265 120.768 120.500 0.006 0.000 2.655 14 R HA 0.162 4.502 4.340 0.000 0.000 0.261 14 R C -2.453 173.856 176.300 0.014 0.000 1.624 14 R CA -1.260 54.849 56.100 0.015 0.000 1.655 14 R CB 1.781 32.090 30.300 0.015 0.000 1.356 14 R HN -0.033 nan 8.270 nan 0.000 0.684 15 P HA 0.035 nan 4.420 nan 0.000 0.271 15 P C -0.717 176.568 177.300 -0.025 0.000 1.233 15 P CA 0.054 63.080 63.100 -0.123 0.000 0.789 15 P CB 0.707 32.247 31.700 -0.266 0.000 0.951 16 F N 1.304 121.086 119.950 -0.279 0.000 3.483 16 F HA 0.268 4.795 4.527 0.000 0.000 0.393 16 F C -0.846 174.953 175.800 -0.003 0.000 1.240 16 F CA -0.669 57.278 58.000 -0.088 0.000 1.320 16 F CB 0.275 39.281 39.000 0.009 0.000 1.965 16 F HN 0.117 nan 8.300 nan 0.000 0.715 17 Y N 2.203 122.524 120.300 0.036 0.000 2.220 17 Y HA 0.490 5.040 4.550 0.000 0.000 0.347 17 Y C 0.320 176.299 175.900 0.132 0.000 1.311 17 Y CA -0.238 57.960 58.100 0.162 0.000 1.593 17 Y CB 0.420 38.991 38.460 0.185 0.000 1.419 17 Y HN 0.398 nan 8.280 nan 0.000 0.614 18 Q N 0.450 120.469 119.800 0.366 0.000 2.374 18 Q HA 0.338 4.679 4.340 0.000 0.000 0.250 18 Q C -1.522 174.571 176.000 0.155 0.000 0.918 18 Q CA -0.655 55.294 55.803 0.243 0.000 0.778 18 Q CB 2.507 31.375 28.738 0.215 0.000 1.328 18 Q HN 0.601 nan 8.270 nan 0.000 0.445 19 V N 3.731 123.699 119.914 0.090 0.000 2.599 19 V HA 0.387 4.507 4.120 0.000 0.000 0.300 19 V C -0.638 175.442 176.094 -0.024 0.000 1.034 19 V CA 0.665 62.972 62.300 0.013 0.000 1.115 19 V CB 0.982 32.787 31.823 -0.030 0.000 0.934 19 V HN 0.553 nan 8.190 nan 0.000 0.485 20 V N 6.345 126.227 119.914 -0.054 0.000 3.178 20 V HA 0.587 4.707 4.120 0.000 0.000 0.302 20 V C -0.719 175.282 176.094 -0.155 0.000 1.262 20 V CA -0.476 61.746 62.300 -0.130 0.000 1.030 20 V CB 2.747 34.484 31.823 -0.143 0.000 1.074 20 V HN 0.839 nan 8.190 nan 0.000 0.438 21 V N 4.347 124.103 119.914 -0.263 0.000 2.465 21 V HA 0.947 5.067 4.120 0.000 0.000 0.279 21 V C 0.438 176.383 176.094 -0.249 0.000 1.045 21 V CA 0.600 62.665 62.300 -0.392 0.000 0.938 21 V CB 0.706 32.007 31.823 -0.869 0.000 0.986 21 V HN 1.406 nan 8.190 nan 0.000 0.467 22 A N 3.441 126.148 122.820 -0.188 0.000 2.586 22 A HA 0.608 4.928 4.320 0.000 0.000 0.290 22 A C -1.367 176.171 177.584 -0.076 0.000 1.086 22 A CA -0.732 51.258 52.037 -0.080 0.000 0.665 22 A CB 1.296 20.312 19.000 0.027 0.000 1.279 22 A HN 0.718 nan 8.150 nan 0.000 0.423 23 D N 0.500 120.877 120.400 -0.038 0.000 2.317 23 D HA 0.384 5.024 4.640 0.000 0.000 0.252 23 D C 1.615 177.906 176.300 -0.014 0.000 1.174 23 D CA 0.886 54.871 54.000 -0.025 0.000 0.866 23 D CB 1.019 41.813 40.800 -0.010 0.000 1.127 23 D HN 0.611 nan 8.370 nan 0.000 0.467 24 S N 3.999 119.689 115.700 -0.015 0.000 2.407 24 S HA -0.266 4.204 4.470 0.000 0.000 0.235 24 S C 1.303 175.901 174.600 -0.004 0.000 1.036 24 S CA 0.769 58.963 58.200 -0.010 0.000 1.013 24 S CB -0.201 62.993 63.200 -0.010 0.000 0.820 24 S HN 0.550 nan 8.310 nan 0.000 0.476 25 R N 2.265 122.763 120.500 -0.004 0.000 4.739 25 R HA 0.328 4.668 4.340 0.000 0.000 0.203 25 R C -0.304 175.994 176.300 -0.002 0.000 2.125 25 R CA 0.073 56.171 56.100 -0.002 0.000 1.743 25 R CB -0.774 29.526 30.300 -0.001 0.000 1.271 25 R HN 0.588 nan 8.270 nan 0.000 0.746 26 N N -0.864 117.835 118.700 -0.001 0.000 2.571 26 N HA 0.439 5.179 4.740 0.000 0.000 0.273 26 N C -0.964 174.548 175.510 0.002 0.000 1.340 26 N CA -0.816 52.233 53.050 -0.001 0.000 0.789 26 N CB 1.544 40.031 38.487 0.001 0.000 1.514 26 N HN 0.093 nan 8.380 nan 0.000 0.499 27 A N 0.361 123.180 122.820 -0.001 0.000 2.429 27 A HA 0.065 4.385 4.320 0.000 0.000 0.242 27 A C 1.347 178.939 177.584 0.014 0.000 1.088 27 A CA 0.230 52.267 52.037 0.001 0.000 0.784 27 A CB 0.272 19.268 19.000 -0.007 0.000 1.038 27 A HN 0.876 nan 8.150 nan 0.000 0.501 28 R N 0.074 120.584 120.500 0.017 0.000 2.070 28 R HA -0.120 4.220 4.340 0.000 0.000 0.233 28 R C -0.297 176.042 176.300 0.066 0.000 1.137 28 R CA 1.902 58.023 56.100 0.035 0.000 0.945 28 R CB -0.205 30.109 30.300 0.023 0.000 0.845 28 R HN 0.823 nan 8.270 nan 0.000 0.430 29 N N 0.117 118.843 118.700 0.045 0.000 3.025 29 N HA 0.229 4.970 4.740 0.000 0.000 0.315 29 N C -0.411 175.142 175.510 0.072 0.000 1.511 29 N CA -0.020 53.091 53.050 0.102 0.000 1.097 29 N CB 1.504 39.975 38.487 -0.026 0.000 1.395 29 N HN 0.317 nan 8.380 nan 0.000 0.511 30 G N -0.419 108.400 108.800 0.031 0.000 3.302 30 G HA2 0.218 4.178 3.960 0.000 0.000 0.170 30 G HA3 0.218 4.178 3.960 0.000 0.000 0.170 30 G C -0.597 174.195 174.900 -0.180 0.000 1.119 30 G CA -0.885 44.176 45.100 -0.064 0.000 0.826 30 G HN 0.269 nan 8.290 nan 0.000 0.646 31 R N 1.027 121.438 120.500 -0.147 0.000 2.816 31 R HA 0.074 4.415 4.340 0.000 0.000 0.344 31 R C -0.495 175.764 176.300 -0.068 0.000 1.065 31 R CA -0.117 55.882 56.100 -0.167 0.000 0.995 31 R CB -1.105 29.148 30.300 -0.078 0.000 0.984 31 R HN 0.283 nan 8.270 nan 0.000 0.435 32 F N 2.483 122.432 119.950 -0.002 0.000 2.440 32 F HA 0.405 4.932 4.527 0.000 0.000 0.328 32 F C 0.694 176.468 175.800 -0.044 0.000 1.070 32 F CA -1.925 56.058 58.000 -0.028 0.000 1.011 32 F CB 0.393 39.386 39.000 -0.010 0.000 1.226 32 F HN 0.128 nan 8.300 nan 0.000 0.491 33 I N 0.015 120.739 120.570 0.255 0.000 2.339 33 I HA 0.037 4.207 4.170 0.000 0.000 0.245 33 I C -0.177 176.018 176.117 0.130 0.000 1.096 33 I CA 0.820 62.183 61.300 0.104 0.000 1.408 33 I CB -0.083 37.809 38.000 -0.179 0.000 1.092 33 I HN 0.774 nan 8.210 nan 0.000 0.423 34 E N 0.809 120.961 120.200 -0.080 0.000 2.406 34 E HA 0.235 4.585 4.350 0.000 0.000 0.297 34 E C -0.523 175.854 176.600 -0.372 0.000 0.917 34 E CA -0.830 55.475 56.400 -0.159 0.000 0.795 34 E CB 0.879 30.612 29.700 0.056 0.000 1.285 34 E HN -0.056 nan 8.360 nan 0.000 0.400 35 R N 2.670 122.798 120.500 -0.619 0.000 2.501 35 R HA 0.006 4.346 4.340 0.000 0.000 0.319 35 R C -0.718 175.481 176.300 -0.168 0.000 0.913 35 R CA 0.446 56.266 56.100 -0.466 0.000 1.104 35 R CB 0.756 30.819 30.300 -0.396 0.000 0.901 35 R HN 0.582 nan 8.270 nan 0.000 0.407 36 V N 4.596 124.448 119.914 -0.104 0.000 2.841 36 V HA 0.385 4.505 4.120 0.000 0.000 0.363 36 V C 0.052 176.169 176.094 0.038 0.000 1.330 36 V CA 0.751 63.047 62.300 -0.006 0.000 1.207 36 V CB 0.188 32.008 31.823 -0.005 0.000 1.318 36 V HN 1.068 nan 8.190 nan 0.000 0.603 37 G N 1.042 109.893 108.800 0.085 0.000 2.351 37 G HA2 0.291 4.251 3.960 0.000 0.000 0.353 37 G HA3 0.291 4.251 3.960 0.000 0.000 0.353 37 G C -1.258 173.791 174.900 0.248 0.000 1.358 37 G CA -0.189 45.003 45.100 0.153 0.000 0.995 37 G HN 1.218 nan 8.290 nan 0.000 0.611 38 F N -1.490 118.480 119.950 0.033 0.000 2.604 38 F HA 0.797 5.324 4.527 0.000 0.000 0.316 38 F C -1.661 174.094 175.800 -0.075 0.000 1.136 38 F CA -1.709 56.290 58.000 -0.001 0.000 0.989 38 F CB 1.618 40.673 39.000 0.093 0.000 1.258 38 F HN 0.727 nan 8.300 nan 0.000 0.451 39 F N 4.584 124.297 119.950 -0.395 0.000 2.449 39 F HA 0.628 5.155 4.527 0.000 0.000 0.342 39 F C -1.352 174.169 175.800 -0.465 0.000 1.127 39 F CA -0.776 56.971 58.000 -0.422 0.000 0.975 39 F CB 1.404 40.262 39.000 -0.236 0.000 1.146 39 F HN 0.693 nan 8.300 nan 0.000 0.444 40 N N 7.202 125.205 118.700 -1.162 0.000 2.448 40 N HA 0.486 5.226 4.740 0.000 0.000 0.279 40 N C -2.743 172.259 175.510 -0.848 0.000 1.025 40 N CA -2.431 50.127 53.050 -0.821 0.000 0.898 40 N CB 2.266 40.653 38.487 -0.167 0.000 1.303 40 N HN 0.207 nan 8.380 nan 0.000 0.495 41 P HA 0.234 nan 4.420 nan 0.000 0.249 41 P C 0.124 177.353 177.300 -0.119 0.000 1.593 41 P CA 0.134 63.019 63.100 -0.358 0.000 0.896 41 P CB 0.215 31.878 31.700 -0.061 0.000 1.581 42 I N -1.247 119.260 120.570 -0.105 0.000 4.222 42 I HA 0.425 4.595 4.170 0.000 0.000 0.256 42 I C 1.100 177.214 176.117 -0.005 0.000 0.969 42 I CA -0.068 61.220 61.300 -0.021 0.000 2.156 42 I CB -1.204 36.805 38.000 0.015 0.000 1.559 42 I HN 0.014 nan 8.210 nan 0.000 0.467 43 A N 1.218 124.050 122.820 0.020 0.000 6.484 43 A HA -0.188 4.132 4.320 0.000 0.000 0.261 43 A C 0.498 178.097 177.584 0.026 0.000 2.084 43 A CA 1.022 53.080 52.037 0.034 0.000 0.721 43 A CB -1.644 17.371 19.000 0.024 0.000 1.059 43 A HN 0.638 nan 8.150 nan 0.000 0.382 44 S N -0.240 115.477 115.700 0.028 0.000 2.977 44 S HA 0.500 4.970 4.470 0.000 0.000 0.250 44 S C 0.272 174.885 174.600 0.021 0.000 1.005 44 S CA 0.705 58.919 58.200 0.023 0.000 1.081 44 S CB 0.542 63.756 63.200 0.023 0.000 1.018 44 S HN 0.941 nan 8.310 nan 0.000 0.539 45 E N 0.568 120.780 120.200 0.021 0.000 3.426 45 E HA -0.345 4.005 4.350 0.000 0.000 0.291 45 E C 0.758 177.371 176.600 0.022 0.000 0.898 45 E CA 1.563 57.975 56.400 0.019 0.000 0.970 45 E CB -0.831 28.879 29.700 0.016 0.000 1.489 45 E HN 0.657 nan 8.360 nan 0.000 0.461 46 K N 0.615 121.031 120.400 0.026 0.000 3.134 46 K HA 0.161 4.481 4.320 0.000 0.000 0.164 46 K C 1.587 178.207 176.600 0.033 0.000 1.133 46 K CA 0.093 56.397 56.287 0.027 0.000 1.402 46 K CB -0.254 32.262 32.500 0.027 0.000 1.945 46 K HN -0.114 nan 8.250 nan 0.000 0.482 47 E N 1.067 121.292 120.200 0.041 0.000 1.994 47 E HA -0.039 4.311 4.350 0.000 0.000 0.197 47 E C 0.224 176.860 176.600 0.060 0.000 0.982 47 E CA 1.032 57.462 56.400 0.049 0.000 0.855 47 E CB -0.067 29.666 29.700 0.054 0.000 0.806 47 E HN 0.407 nan 8.360 nan 0.000 0.495 48 E N -1.855 118.399 120.200 0.089 0.000 2.264 48 E HA 0.468 4.818 4.350 0.000 0.000 0.260 48 E C -0.170 176.496 176.600 0.110 0.000 0.961 48 E CA -0.164 56.303 56.400 0.112 0.000 0.834 48 E CB 1.872 31.695 29.700 0.205 0.000 1.230 48 E HN 0.277 nan 8.360 nan 0.000 0.412 49 G N 0.235 109.071 108.800 0.060 0.000 3.601 49 G HA2 0.132 4.092 3.960 0.000 0.000 0.192 49 G HA3 0.132 4.092 3.960 0.000 0.000 0.192 49 G C -0.530 174.282 174.900 -0.147 0.000 1.184 49 G CA 0.062 45.175 45.100 0.022 0.000 0.891 49 G HN 0.420 nan 8.290 nan 0.000 0.706 50 T N 0.195 114.581 114.554 -0.280 0.000 3.933 50 T HA 0.491 4.841 4.350 0.000 0.000 0.379 50 T C -1.738 172.633 174.700 -0.548 0.000 1.232 50 T CA -0.630 61.141 62.100 -0.550 0.000 1.122 50 T CB 2.454 71.248 68.868 -0.123 0.000 1.239 50 T HN 0.253 nan 8.240 nan 0.000 0.475 51 R N 2.253 122.176 120.500 -0.963 0.000 2.686 51 R HA 0.768 5.108 4.340 0.000 0.000 0.286 51 R C -0.349 175.862 176.300 -0.148 0.000 0.969 51 R CA -1.149 54.773 56.100 -0.296 0.000 0.898 51 R CB 1.310 31.706 30.300 0.160 0.000 1.183 51 R HN 0.452 nan 8.270 nan 0.000 0.456 52 L N 1.002 122.206 121.223 -0.033 0.000 2.453 52 L HA 0.416 4.756 4.340 0.000 0.000 0.190 52 L C -0.729 176.168 176.870 0.045 0.000 1.093 52 L CA 1.310 56.145 54.840 -0.008 0.000 0.834 52 L CB -0.028 42.017 42.059 -0.023 0.000 1.090 52 L HN 0.806 nan 8.230 nan 0.000 0.489 53 D N -0.141 120.292 120.400 0.054 0.000 3.358 53 D HA -0.149 4.491 4.640 0.000 0.000 0.249 53 D C 1.105 177.439 176.300 0.057 0.000 1.025 53 D CA 0.960 54.998 54.000 0.063 0.000 0.981 53 D CB -1.437 39.411 40.800 0.080 0.000 0.973 53 D HN 0.361 nan 8.370 nan 0.000 0.421 54 L N -0.128 121.121 121.223 0.042 0.000 1.941 54 L HA -0.251 4.090 4.340 0.000 0.000 0.224 54 L C 2.054 178.957 176.870 0.054 0.000 1.081 54 L CA 2.157 57.019 54.840 0.038 0.000 0.784 54 L CB -0.765 41.309 42.059 0.025 0.000 0.894 54 L HN 0.161 nan 8.230 nan 0.000 0.436 55 D N -1.575 118.853 120.400 0.046 0.000 2.263 55 D HA -0.173 4.467 4.640 0.000 0.000 0.208 55 D C 2.154 178.507 176.300 0.089 0.000 0.971 55 D CA 0.741 54.771 54.000 0.050 0.000 0.867 55 D CB -0.363 40.448 40.800 0.019 0.000 0.929 55 D HN 0.225 nan 8.370 nan 0.000 0.492 56 R N 0.119 120.682 120.500 0.106 0.000 2.090 56 R HA 0.054 4.394 4.340 0.000 0.000 0.228 56 R C 2.076 178.554 176.300 0.297 0.000 1.110 56 R CA 0.226 56.444 56.100 0.197 0.000 0.973 56 R CB -0.478 29.929 30.300 0.179 0.000 0.869 56 R HN 0.291 nan 8.270 nan 0.000 0.440 57 I N 0.535 121.220 120.570 0.193 0.000 2.179 57 I HA -0.212 3.958 4.170 0.000 0.000 0.242 57 I C 2.154 178.368 176.117 0.161 0.000 1.088 57 I CA 1.494 62.895 61.300 0.167 0.000 1.357 57 I CB -1.146 36.904 38.000 0.083 0.000 1.051 57 I HN 0.041 nan 8.210 nan 0.000 0.409 58 A N -0.618 122.275 122.820 0.121 0.000 2.066 58 A HA -0.239 4.081 4.320 0.000 0.000 0.218 58 A C 2.152 179.798 177.584 0.103 0.000 1.157 58 A CA 1.502 53.593 52.037 0.091 0.000 0.670 58 A CB -0.880 18.156 19.000 0.060 0.000 0.804 58 A HN 0.575 nan 8.150 nan 0.000 0.453 59 H N -1.566 117.517 119.070 0.022 0.000 2.290 59 H HA -0.207 4.349 4.556 0.000 0.000 0.298 59 H C 1.733 177.000 175.328 -0.102 0.000 1.087 59 H CA 2.387 58.389 56.048 -0.078 0.000 1.291 59 H CB -0.460 29.214 29.762 -0.146 0.000 1.369 59 H HN 0.613 nan 8.280 nan 0.000 0.492 60 W N 0.044 121.205 121.300 -0.233 0.000 2.407 60 W HA -0.064 4.596 4.660 0.000 0.000 0.305 60 W C 2.783 179.216 176.519 -0.145 0.000 1.196 60 W CA 1.435 58.621 57.345 -0.265 0.000 1.311 60 W CB -0.574 28.806 29.460 -0.132 0.000 1.135 60 W HN 0.028 nan 8.180 nan 0.000 0.514 61 V N 0.327 120.334 119.914 0.155 0.000 2.380 61 V HA -0.191 3.929 4.120 0.000 0.000 0.251 61 V C 1.870 177.981 176.094 0.029 0.000 1.063 61 V CA 1.730 64.076 62.300 0.078 0.000 1.055 61 V CB -1.801 30.057 31.823 0.058 0.000 0.657 61 V HN 0.320 nan 8.190 nan 0.000 0.455 62 G N -0.434 108.367 108.800 0.001 0.000 3.455 62 G HA2 0.292 4.252 3.960 0.000 0.000 0.250 62 G HA3 0.292 4.252 3.960 0.000 0.000 0.250 62 G C 0.467 175.310 174.900 -0.094 0.000 1.071 62 G CA 0.159 45.241 45.100 -0.029 0.000 1.812 62 G HN 0.556 nan 8.290 nan 0.000 0.643 63 Q N -0.328 119.429 119.800 -0.072 0.000 1.810 63 Q HA 0.242 4.582 4.340 0.000 0.000 0.178 63 Q C 0.305 176.304 176.000 -0.002 0.000 0.788 63 Q CA 0.208 55.959 55.803 -0.087 0.000 0.857 63 Q CB -0.131 28.457 28.738 -0.249 0.000 1.275 63 Q HN 0.943 nan 8.270 nan 0.000 0.368 64 G N 0.670 109.483 108.800 0.021 0.000 3.038 64 G HA2 0.166 4.126 3.960 0.000 0.000 0.241 64 G HA3 0.166 4.126 3.960 0.000 0.000 0.241 64 G C -0.457 174.487 174.900 0.074 0.000 0.968 64 G CA 0.109 45.233 45.100 0.040 0.000 0.949 64 G HN 0.905 nan 8.290 nan 0.000 0.394 65 A N 2.116 124.974 122.820 0.062 0.000 2.547 65 A HA 0.853 5.173 4.320 0.000 0.000 0.300 65 A C 0.256 177.856 177.584 0.027 0.000 1.061 65 A CA 0.348 52.421 52.037 0.059 0.000 0.808 65 A CB 0.628 19.695 19.000 0.112 0.000 1.304 65 A HN 1.574 nan 8.150 nan 0.000 0.393 66 T N 1.513 116.070 114.554 0.005 0.000 2.734 66 T HA 0.423 4.773 4.350 0.000 0.000 0.314 66 T C 0.246 174.936 174.700 -0.017 0.000 1.057 66 T CA 0.556 62.651 62.100 -0.008 0.000 1.047 66 T CB 0.369 69.228 68.868 -0.015 0.000 0.991 66 T HN 0.871 nan 8.240 nan 0.000 0.540 67 I N 1.173 121.729 120.570 -0.024 0.000 2.497 67 I HA 0.317 4.487 4.170 0.000 0.000 0.284 67 I C 0.095 176.183 176.117 -0.048 0.000 1.060 67 I CA -0.500 60.779 61.300 -0.036 0.000 1.071 67 I CB 1.472 39.455 38.000 -0.028 0.000 1.216 67 I HN 0.637 nan 8.210 nan 0.000 0.442 68 S N 4.552 120.216 115.700 -0.060 0.000 2.558 68 S HA 0.002 4.472 4.470 0.000 0.000 0.288 68 S C 0.966 175.514 174.600 -0.086 0.000 1.318 68 S CA 0.372 58.531 58.200 -0.068 0.000 1.056 68 S CB 0.624 63.779 63.200 -0.074 0.000 0.853 68 S HN 0.772 nan 8.310 nan 0.000 0.505 69 D N 4.697 125.049 120.400 -0.081 0.000 2.182 69 D HA -0.244 4.396 4.640 0.000 0.000 0.193 69 D C 1.893 178.114 176.300 -0.131 0.000 0.999 69 D CA 1.573 55.519 54.000 -0.091 0.000 0.850 69 D CB -0.611 40.144 40.800 -0.076 0.000 0.994 69 D HN 0.585 nan 8.370 nan 0.000 0.450 70 R N 0.472 120.876 120.500 -0.159 0.000 2.191 70 R HA -0.244 4.096 4.340 0.000 0.000 0.248 70 R C 2.362 178.485 176.300 -0.294 0.000 1.127 70 R CA 2.411 58.366 56.100 -0.241 0.000 0.943 70 R CB -1.252 28.873 30.300 -0.291 0.000 0.891 70 R HN 0.384 nan 8.270 nan 0.000 0.439 71 V N -0.464 119.290 119.914 -0.267 0.000 2.307 71 V HA -0.060 4.060 4.120 0.000 0.000 0.245 71 V C 2.078 178.063 176.094 -0.180 0.000 1.045 71 V CA 2.230 64.377 62.300 -0.255 0.000 1.024 71 V CB -1.064 30.641 31.823 -0.195 0.000 0.651 71 V HN 0.490 nan 8.190 nan 0.000 0.449 72 A N 0.960 123.700 122.820 -0.133 0.000 1.873 72 A HA -0.091 4.229 4.320 0.000 0.000 0.218 72 A C 2.391 179.912 177.584 -0.105 0.000 1.193 72 A CA 2.675 54.654 52.037 -0.097 0.000 0.629 72 A CB -1.413 17.542 19.000 -0.075 0.000 0.826 72 A HN 1.322 nan 8.150 nan 0.000 0.447 73 A N -1.308 121.438 122.820 -0.123 0.000 2.261 73 A HA 0.400 4.720 4.320 0.000 0.000 0.208 73 A C 1.737 179.226 177.584 -0.158 0.000 1.223 73 A CA 0.474 52.439 52.037 -0.120 0.000 0.833 73 A CB -0.439 18.493 19.000 -0.112 0.000 0.830 73 A HN 0.494 nan 8.150 nan 0.000 0.483 74 L N -1.013 120.092 121.223 -0.197 0.000 2.298 74 L HA 0.064 4.404 4.340 0.000 0.000 0.209 74 L C 2.082 178.866 176.870 -0.143 0.000 1.084 74 L CA 0.640 55.341 54.840 -0.231 0.000 0.816 74 L CB -0.169 41.675 42.059 -0.358 0.000 0.967 74 L HN 0.454 nan 8.230 nan 0.000 0.460 75 I N -0.896 119.606 120.570 -0.113 0.000 2.353 75 I HA -0.201 3.969 4.170 0.000 0.000 0.248 75 I C 2.212 178.294 176.117 -0.058 0.000 1.119 75 I CA 0.690 61.947 61.300 -0.072 0.000 1.417 75 I CB -0.448 37.519 38.000 -0.055 0.000 1.078 75 I HN 0.092 nan 8.210 nan 0.000 0.421 76 K N 1.300 121.661 120.400 -0.064 0.000 2.442 76 K HA -0.163 4.157 4.320 0.000 0.000 0.200 76 K C 1.255 177.827 176.600 -0.047 0.000 1.045 76 K CA 1.324 57.580 56.287 -0.051 0.000 0.937 76 K CB -0.078 32.389 32.500 -0.056 0.000 0.757 76 K HN 0.537 nan 8.250 nan 0.000 0.474 77 E N -0.877 119.291 120.200 -0.054 0.000 2.541 77 E HA 0.034 4.384 4.350 0.000 0.000 0.219 77 E C 0.299 176.880 176.600 -0.033 0.000 0.922 77 E CA -0.091 56.284 56.400 -0.042 0.000 1.095 77 E CB 0.848 30.519 29.700 -0.048 0.000 1.112 77 E HN -0.116 nan 8.360 nan 0.000 0.516 78 V N 2.826 122.717 119.914 -0.038 0.000 3.394 78 V HA -0.059 4.061 4.120 0.000 0.000 0.340 78 V C 0.705 176.788 176.094 -0.019 0.000 1.174 78 V CA 0.622 62.905 62.300 -0.029 0.000 1.368 78 V CB -1.518 30.284 31.823 -0.035 0.000 1.111 78 V HN 0.384 nan 8.190 nan 0.000 0.420 79 N N -0.058 118.632 118.700 -0.016 0.000 2.885 79 N HA -0.240 4.500 4.740 0.000 0.000 0.215 79 N C 0.705 176.208 175.510 -0.011 0.000 0.893 79 N CA 1.904 54.947 53.050 -0.011 0.000 1.147 79 N CB -0.591 37.892 38.487 -0.006 0.000 0.967 79 N HN 0.660 nan 8.380 nan 0.000 0.601 80 K N 0.000 120.392 120.400 -0.014 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 80 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543