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 1th7_1_H DATA FIRST_RESID 1 DATA SEQUENCE GAMNFLAETA HKVLAESLNN LVLVKLKGNK EVRGMLRSYD QHMNLVLSDS DATA SEQUENCE EEIQSDGSGK KLGTIVIRGD NVILISPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.956 174.900 0.093 0.000 0.000 1 G CA 0.000 45.151 45.100 0.084 0.000 0.000 2 A N 2.748 125.622 122.820 0.089 0.000 2.498 2 A HA 0.582 4.903 4.320 0.001 0.000 0.239 2 A C 1.008 178.570 177.584 -0.036 0.000 1.068 2 A CA 0.098 52.108 52.037 -0.045 0.000 0.766 2 A CB 0.027 18.931 19.000 -0.160 0.000 1.003 2 A HN 0.793 nan 8.150 nan 0.000 0.497 3 M N 2.821 122.381 119.600 -0.067 0.000 2.260 3 M HA -0.033 4.448 4.480 0.001 0.000 0.348 3 M C 0.860 177.153 176.300 -0.011 0.000 1.342 3 M CA 0.110 55.387 55.300 -0.039 0.000 1.040 3 M CB -0.067 32.492 32.600 -0.070 0.000 1.810 3 M HN 0.796 nan 8.290 nan 0.000 0.453 4 N N 2.305 121.018 118.700 0.022 0.000 2.447 4 N HA -0.088 4.653 4.740 0.001 0.000 0.263 4 N C 0.427 176.004 175.510 0.113 0.000 1.226 4 N CA 0.277 53.369 53.050 0.070 0.000 0.906 4 N CB 0.409 38.932 38.487 0.060 0.000 1.060 4 N HN 0.596 nan 8.380 nan 0.000 0.468 5 F N 4.163 124.111 119.950 -0.002 0.000 2.184 5 F HA -0.163 4.363 4.527 -0.001 0.000 0.301 5 F C 1.535 177.366 175.800 0.053 0.000 1.076 5 F CA 1.499 59.513 58.000 0.024 0.000 1.295 5 F CB 0.218 39.228 39.000 0.017 0.000 1.026 5 F HN 0.607 nan 8.300 nan 0.000 0.494 6 L N -0.456 120.830 121.223 0.105 0.000 2.607 6 L HA 0.282 4.623 4.340 0.001 0.000 0.228 6 L C 1.139 178.010 176.870 0.001 0.000 1.123 6 L CA 0.167 55.015 54.840 0.013 0.000 0.890 6 L CB -0.501 41.609 42.059 0.086 0.000 1.103 6 L HN 0.068 nan 8.230 nan 0.000 0.468 7 A N 0.221 123.051 122.820 0.016 0.000 3.091 7 A HA 0.109 4.430 4.320 0.001 0.000 0.264 7 A C 1.346 178.940 177.584 0.017 0.000 1.673 7 A CA -0.175 51.871 52.037 0.014 0.000 1.362 7 A CB -0.218 18.793 19.000 0.017 0.000 1.137 7 A HN 0.136 nan 8.150 nan 0.000 0.617 8 E N 0.528 120.725 120.200 -0.004 0.000 2.130 8 E HA -0.158 4.193 4.350 0.001 0.000 0.196 8 E C 1.661 178.264 176.600 0.005 0.000 0.998 8 E CA 2.026 58.420 56.400 -0.010 0.000 0.806 8 E CB -0.192 29.478 29.700 -0.051 0.000 0.738 8 E HN 0.674 nan 8.360 nan 0.000 0.459 9 T N 0.810 115.363 114.554 -0.003 0.000 2.746 9 T HA -0.123 4.228 4.350 0.001 0.000 0.267 9 T C 1.887 176.587 174.700 -0.000 0.000 1.039 9 T CA 1.509 63.604 62.100 -0.008 0.000 1.142 9 T CB -0.186 68.676 68.868 -0.011 0.000 0.866 9 T HN 0.287 nan 8.240 nan 0.000 0.444 10 A N 1.118 123.944 122.820 0.009 0.000 1.898 10 A HA -0.163 4.158 4.320 0.001 0.000 0.216 10 A C 2.164 179.759 177.584 0.018 0.000 1.181 10 A CA 1.634 53.669 52.037 -0.003 0.000 0.620 10 A CB -0.828 18.166 19.000 -0.009 0.000 0.819 10 A HN 0.514 nan 8.150 nan 0.000 0.442 11 H N 0.331 119.362 119.070 -0.064 0.000 2.353 11 H HA -0.084 4.472 4.556 0.001 0.000 0.300 11 H C 1.967 177.244 175.328 -0.086 0.000 1.090 11 H CA 1.943 57.956 56.048 -0.059 0.000 1.327 11 H CB -0.211 29.529 29.762 -0.037 0.000 1.383 11 H HN 0.565 nan 8.280 nan 0.000 0.508 12 K N 0.044 120.470 120.400 0.044 0.000 2.063 12 K HA -0.092 4.229 4.320 0.001 0.000 0.208 12 K C 2.167 178.739 176.600 -0.046 0.000 1.048 12 K CA 1.416 57.679 56.287 -0.040 0.000 0.928 12 K CB -0.052 32.419 32.500 -0.049 0.000 0.713 12 K HN 0.104 nan 8.250 nan 0.000 0.442 13 V N 1.834 121.719 119.914 -0.049 0.000 2.287 13 V HA -0.267 3.854 4.120 0.001 0.000 0.248 13 V C 2.335 178.350 176.094 -0.132 0.000 1.053 13 V CA 1.688 63.944 62.300 -0.073 0.000 1.027 13 V CB -0.354 31.430 31.823 -0.065 0.000 0.646 13 V HN 0.338 nan 8.190 nan 0.000 0.447 14 L N -0.115 120.975 121.223 -0.222 0.000 2.093 14 L HA -0.106 4.235 4.340 0.001 0.000 0.208 14 L C 2.735 179.343 176.870 -0.437 0.000 1.085 14 L CA 1.417 55.964 54.840 -0.489 0.000 0.755 14 L CB -0.828 40.657 42.059 -0.957 0.000 0.904 14 L HN 0.359 nan 8.230 nan 0.000 0.435 15 A N 0.124 122.833 122.820 -0.186 0.000 1.902 15 A HA -0.207 4.113 4.320 0.001 0.000 0.217 15 A C 2.111 179.699 177.584 0.006 0.000 1.181 15 A CA 1.587 53.645 52.037 0.035 0.000 0.623 15 A CB -0.388 18.639 19.000 0.046 0.000 0.818 15 A HN 0.470 nan 8.150 nan 0.000 0.443 16 E N -0.141 120.037 120.200 -0.036 0.000 2.358 16 E HA -0.024 4.327 4.350 0.001 0.000 0.195 16 E C 1.666 178.252 176.600 -0.023 0.000 1.010 16 E CA 0.829 57.214 56.400 -0.025 0.000 0.856 16 E CB -0.014 29.667 29.700 -0.032 0.000 0.795 16 E HN 0.540 nan 8.360 nan 0.000 0.504 17 S N 0.750 116.422 115.700 -0.046 0.000 2.528 17 S HA 0.029 4.500 4.470 0.001 0.000 0.219 17 S C 0.577 175.177 174.600 -0.000 0.000 0.985 17 S CA -0.304 57.875 58.200 -0.035 0.000 0.914 17 S CB 0.070 63.230 63.200 -0.067 0.000 0.776 17 S HN 0.109 nan 8.310 nan 0.000 0.526 18 L N 3.324 124.565 121.223 0.031 0.000 2.540 18 L HA 0.083 4.424 4.340 0.001 0.000 0.276 18 L C 0.360 177.263 176.870 0.055 0.000 1.212 18 L CA 0.844 55.737 54.840 0.089 0.000 0.893 18 L CB -0.794 41.359 42.059 0.157 0.000 1.138 18 L HN 0.359 nan 8.230 nan 0.000 0.491 19 N N 1.385 120.117 118.700 0.053 0.000 2.782 19 N HA -0.238 4.503 4.740 0.001 0.000 0.251 19 N C -0.865 174.659 175.510 0.023 0.000 1.101 19 N CA 0.695 53.766 53.050 0.035 0.000 0.764 19 N CB -0.971 37.535 38.487 0.032 0.000 1.122 19 N HN 0.669 nan 8.380 nan 0.000 0.561 20 N N 0.290 119.002 118.700 0.020 0.000 2.405 20 N HA 0.443 5.184 4.740 0.001 0.000 0.285 20 N C -0.876 174.639 175.510 0.009 0.000 1.262 20 N CA -0.689 52.367 53.050 0.010 0.000 0.773 20 N CB 1.234 39.723 38.487 0.004 0.000 1.490 20 N HN 0.009 nan 8.380 nan 0.000 0.486 21 L N 1.489 122.715 121.223 0.005 0.000 2.410 21 L HA 0.338 4.679 4.340 0.001 0.000 0.273 21 L C -0.332 176.538 176.870 -0.000 0.000 1.152 21 L CA 0.008 54.851 54.840 0.004 0.000 0.855 21 L CB 0.308 42.368 42.059 0.003 0.000 1.129 21 L HN 0.397 nan 8.230 nan 0.000 0.463 22 V N 3.361 123.275 119.914 0.001 0.000 3.078 22 V HA 0.661 4.782 4.120 0.001 0.000 0.311 22 V C -1.175 174.918 176.094 -0.000 0.000 1.138 22 V CA -1.127 61.172 62.300 -0.003 0.000 1.007 22 V CB 1.801 33.620 31.823 -0.006 0.000 1.045 22 V HN 0.809 nan 8.190 nan 0.000 0.432 23 L N 2.951 124.173 121.223 -0.003 0.000 2.329 23 L HA 0.891 5.232 4.340 0.001 0.000 0.279 23 L C -0.813 176.056 176.870 -0.001 0.000 1.014 23 L CA -0.188 54.652 54.840 -0.001 0.000 0.814 23 L CB 1.804 43.861 42.059 -0.002 0.000 1.257 23 L HN 0.670 nan 8.230 nan 0.000 0.424 24 V N 4.845 124.761 119.914 0.003 0.000 2.483 24 V HA 0.458 4.579 4.120 0.001 0.000 0.297 24 V C -0.295 175.802 176.094 0.005 0.000 1.027 24 V CA -0.826 61.477 62.300 0.005 0.000 0.855 24 V CB 1.494 33.323 31.823 0.010 0.000 0.995 24 V HN 0.695 nan 8.190 nan 0.000 0.424 25 K N 5.352 125.754 120.400 0.004 0.000 2.201 25 K HA 0.736 5.057 4.320 0.001 0.000 0.278 25 K C -1.030 175.574 176.600 0.006 0.000 1.027 25 K CA -0.356 55.934 56.287 0.004 0.000 0.909 25 K CB 1.461 33.962 32.500 0.002 0.000 1.062 25 K HN 0.481 nan 8.250 nan 0.000 0.465 26 L N 2.110 123.336 121.223 0.006 0.000 2.301 26 L HA 0.487 4.828 4.340 0.001 0.000 0.264 26 L C -0.338 176.536 176.870 0.006 0.000 1.016 26 L CA -1.192 53.652 54.840 0.007 0.000 0.821 26 L CB 1.714 43.778 42.059 0.008 0.000 1.346 26 L HN 0.381 nan 8.230 nan 0.000 0.429 27 K N 0.356 120.760 120.400 0.006 0.000 2.183 27 K HA 0.507 4.828 4.320 0.001 0.000 0.274 27 K C 0.557 177.160 176.600 0.004 0.000 1.009 27 K CA 0.093 56.383 56.287 0.005 0.000 0.888 27 K CB 1.436 33.939 32.500 0.005 0.000 1.078 27 K HN 0.864 nan 8.250 nan 0.000 0.459 28 G N 1.987 110.789 108.800 0.003 0.000 2.143 28 G HA2 -0.259 3.702 3.960 0.001 0.000 0.249 28 G HA3 -0.259 3.702 3.960 0.001 0.000 0.249 28 G C -0.168 174.734 174.900 0.003 0.000 0.981 28 G CA 0.023 45.125 45.100 0.003 0.000 0.665 28 G HN 0.675 nan 8.290 nan 0.000 0.528 29 N N -0.583 118.120 118.700 0.004 0.000 2.745 29 N HA 0.245 4.986 4.740 0.001 0.000 0.256 29 N C -0.411 175.101 175.510 0.004 0.000 1.268 29 N CA -0.660 52.393 53.050 0.004 0.000 0.887 29 N CB 1.089 39.579 38.487 0.005 0.000 1.575 29 N HN 0.196 nan 8.380 nan 0.000 0.496 30 K N 0.969 121.371 120.400 0.004 0.000 2.380 30 K HA 0.021 4.342 4.320 0.001 0.000 0.267 30 K C 0.386 176.988 176.600 0.004 0.000 0.990 30 K CA -0.146 56.143 56.287 0.004 0.000 0.946 30 K CB 0.500 33.002 32.500 0.003 0.000 0.937 30 K HN 0.525 nan 8.250 nan 0.000 0.491 31 E N 0.425 120.627 120.200 0.004 0.000 2.418 31 E HA 0.162 4.513 4.350 0.001 0.000 0.261 31 E C -0.332 176.271 176.600 0.005 0.000 1.070 31 E CA -0.763 55.640 56.400 0.004 0.000 0.931 31 E CB 0.581 30.282 29.700 0.003 0.000 0.954 31 E HN 0.275 nan 8.360 nan 0.000 0.439 32 V N -0.673 119.244 119.914 0.006 0.000 2.962 32 V HA 0.700 4.821 4.120 0.001 0.000 0.313 32 V C -0.648 175.450 176.094 0.006 0.000 1.099 32 V CA -1.245 61.059 62.300 0.007 0.000 0.971 32 V CB 1.851 33.679 31.823 0.009 0.000 1.028 32 V HN 0.745 nan 8.190 nan 0.000 0.430 33 R N 1.339 121.843 120.500 0.006 0.000 2.744 33 R HA 0.902 5.242 4.340 0.001 0.000 0.279 33 R C -0.168 176.137 176.300 0.008 0.000 0.977 33 R CA -0.280 55.824 56.100 0.006 0.000 0.906 33 R CB 2.362 32.665 30.300 0.004 0.000 1.197 33 R HN 1.372 nan 8.270 nan 0.000 0.463 34 G N 1.317 110.123 108.800 0.009 0.000 2.349 34 G HA2 0.256 4.217 3.960 0.001 0.000 0.294 34 G HA3 0.256 4.217 3.960 0.001 0.000 0.294 34 G C -1.406 173.503 174.900 0.014 0.000 1.380 34 G CA -0.920 44.187 45.100 0.012 0.000 0.811 34 G HN 0.176 nan 8.290 nan 0.000 0.519 35 M N 1.012 120.622 119.600 0.016 0.000 2.146 35 M HA 0.317 4.798 4.480 0.001 0.000 0.352 35 M C -0.048 176.270 176.300 0.029 0.000 1.343 35 M CA -0.822 54.490 55.300 0.020 0.000 1.115 35 M CB 0.662 33.273 32.600 0.019 0.000 1.657 35 M HN 0.450 nan 8.290 nan 0.000 0.471 36 L N 6.108 127.352 121.223 0.034 0.000 2.433 36 L HA 0.109 4.450 4.340 0.001 0.000 0.275 36 L C 0.979 177.892 176.870 0.072 0.000 1.128 36 L CA 0.841 55.715 54.840 0.056 0.000 0.875 36 L CB 0.096 42.187 42.059 0.054 0.000 1.171 36 L HN 0.537 nan 8.230 nan 0.000 0.463 37 R N 2.206 122.749 120.500 0.073 0.000 2.373 37 R HA 0.344 4.685 4.340 0.001 0.000 0.221 37 R C -0.084 176.260 176.300 0.073 0.000 0.893 37 R CA 0.111 56.250 56.100 0.065 0.000 1.049 37 R CB 0.240 30.564 30.300 0.040 0.000 1.119 37 R HN 0.627 nan 8.270 nan 0.000 0.535 38 S N -0.119 115.641 115.700 0.100 0.000 2.543 38 S HA 0.565 5.036 4.470 0.001 0.000 0.274 38 S C -1.966 172.720 174.600 0.144 0.000 1.149 38 S CA -0.740 57.498 58.200 0.064 0.000 0.866 38 S CB 1.000 64.205 63.200 0.010 0.000 1.111 38 S HN 0.214 nan 8.310 nan 0.000 0.457 39 Y N 1.174 121.484 120.300 0.016 0.000 2.624 39 Y HA 0.805 5.356 4.550 0.003 0.000 0.334 39 Y C -1.199 174.699 175.900 -0.004 0.000 1.155 39 Y CA -0.937 57.168 58.100 0.008 0.000 1.046 39 Y CB 0.750 39.212 38.460 0.004 0.000 1.316 39 Y HN 0.671 nan 8.280 nan 0.000 0.457 40 D N -0.086 120.346 120.400 0.052 0.000 2.732 40 D HA 0.138 4.779 4.640 0.001 0.000 0.292 40 D C 0.668 176.978 176.300 0.017 0.000 1.135 40 D CA -0.562 53.407 54.000 -0.051 0.000 1.071 40 D CB 0.502 41.274 40.800 -0.046 0.000 1.457 40 D HN 0.634 nan 8.370 nan 0.000 0.547 41 Q N -0.372 119.353 119.800 -0.124 0.000 2.364 41 Q HA -0.179 4.162 4.340 0.001 0.000 0.209 41 Q C 0.161 176.014 176.000 -0.245 0.000 0.977 41 Q CA 1.449 57.126 55.803 -0.211 0.000 0.885 41 Q CB -0.511 28.045 28.738 -0.304 0.000 0.941 41 Q HN 0.581 nan 8.270 nan 0.000 0.464 42 H N 0.212 119.297 119.070 0.025 0.000 2.551 42 H HA 0.323 4.880 4.556 0.001 0.000 0.271 42 H C 0.449 175.794 175.328 0.029 0.000 0.984 42 H CA 0.374 56.435 56.048 0.021 0.000 1.164 42 H CB 0.284 30.055 29.762 0.014 0.000 1.437 42 H HN 0.245 nan 8.280 nan 0.000 0.550 43 M N 0.362 120.036 119.600 0.123 0.000 2.732 43 M HA -0.202 4.279 4.480 0.001 0.000 0.207 43 M C -0.717 175.646 176.300 0.106 0.000 0.513 43 M CA 0.240 55.604 55.300 0.107 0.000 0.652 43 M CB -1.285 31.357 32.600 0.070 0.000 2.410 43 M HN 0.168 nan 8.290 nan 0.000 0.660 44 N N 1.829 120.599 118.700 0.116 0.000 2.497 44 N HA 0.614 5.354 4.740 0.001 0.000 0.271 44 N C -0.430 175.131 175.510 0.086 0.000 1.142 44 N CA 0.361 53.462 53.050 0.085 0.000 0.965 44 N CB 0.867 39.401 38.487 0.078 0.000 1.077 44 N HN 0.388 nan 8.380 nan 0.000 0.462 45 L N 0.746 122.012 121.223 0.071 0.000 2.309 45 L HA 0.677 5.018 4.340 0.001 0.000 0.261 45 L C -0.406 176.497 176.870 0.055 0.000 1.021 45 L CA -1.158 53.730 54.840 0.079 0.000 0.823 45 L CB 1.925 44.031 42.059 0.077 0.000 1.366 45 L HN 0.017 nan 8.230 nan 0.000 0.423 46 V N 2.365 122.314 119.914 0.058 0.000 2.577 46 V HA 0.503 4.624 4.120 0.001 0.000 0.303 46 V C -0.511 175.610 176.094 0.044 0.000 1.042 46 V CA -0.341 61.983 62.300 0.041 0.000 0.872 46 V CB 2.119 33.962 31.823 0.033 0.000 0.998 46 V HN 0.451 nan 8.190 nan 0.000 0.423 47 L N 4.186 125.429 121.223 0.033 0.000 2.365 47 L HA 0.757 5.098 4.340 0.001 0.000 0.273 47 L C 0.144 177.027 176.870 0.023 0.000 1.000 47 L CA -0.378 54.479 54.840 0.029 0.000 0.819 47 L CB 2.424 44.498 42.059 0.025 0.000 1.284 47 L HN 0.764 nan 8.230 nan 0.000 0.418 48 S N -0.692 115.021 115.700 0.021 0.000 2.664 48 S HA 0.448 4.919 4.470 0.001 0.000 0.304 48 S C -0.295 174.313 174.600 0.014 0.000 1.099 48 S CA -0.663 57.547 58.200 0.017 0.000 1.003 48 S CB 1.763 64.973 63.200 0.017 0.000 1.092 48 S HN 0.700 nan 8.310 nan 0.000 0.525 49 D N 0.821 121.228 120.400 0.011 0.000 2.701 49 D HA -0.139 4.501 4.640 0.001 0.000 0.235 49 D C 0.288 176.594 176.300 0.009 0.000 1.155 49 D CA 1.377 55.383 54.000 0.009 0.000 0.649 49 D CB -1.859 38.946 40.800 0.009 0.000 1.050 49 D HN 0.785 nan 8.370 nan 0.000 0.425 50 S N -0.279 115.427 115.700 0.010 0.000 2.632 50 S HA 0.567 5.037 4.470 0.001 0.000 0.267 50 S C 0.198 174.802 174.600 0.008 0.000 1.276 50 S CA -0.667 57.539 58.200 0.010 0.000 0.998 50 S CB 2.332 65.538 63.200 0.011 0.000 0.953 50 S HN 0.323 nan 8.310 nan 0.000 0.547 51 E N -0.435 119.769 120.200 0.007 0.000 2.331 51 E HA 0.386 4.737 4.350 0.001 0.000 0.275 51 E C -1.345 175.258 176.600 0.005 0.000 0.895 51 E CA -0.872 55.532 56.400 0.006 0.000 0.753 51 E CB 1.383 31.086 29.700 0.005 0.000 1.216 51 E HN 0.747 nan 8.360 nan 0.000 0.434 52 E N 4.262 124.465 120.200 0.005 0.000 2.167 52 E HA 0.167 4.518 4.350 0.001 0.000 0.284 52 E C -0.366 176.237 176.600 0.004 0.000 1.016 52 E CA -0.784 55.619 56.400 0.005 0.000 0.817 52 E CB 0.697 30.399 29.700 0.004 0.000 1.080 52 E HN 0.430 nan 8.360 nan 0.000 0.397 53 I N 4.705 125.277 120.570 0.003 0.000 2.471 53 I HA 0.029 4.200 4.170 0.001 0.000 0.286 53 I C 0.709 176.828 176.117 0.002 0.000 1.079 53 I CA -0.104 61.197 61.300 0.003 0.000 1.398 53 I CB 0.528 38.529 38.000 0.002 0.000 1.403 53 I HN 0.595 nan 8.210 nan 0.000 0.530 54 Q N 3.932 123.734 119.800 0.002 0.000 2.237 54 Q HA 0.315 4.656 4.340 0.001 0.000 0.219 54 Q C 1.208 177.209 176.000 0.002 0.000 0.999 54 Q CA -0.370 55.434 55.803 0.002 0.000 0.959 54 Q CB 0.617 29.356 28.738 0.002 0.000 1.173 54 Q HN 0.516 nan 8.270 nan 0.000 0.527 55 S N 1.170 116.871 115.700 0.001 0.000 2.419 55 S HA -0.141 4.330 4.470 0.001 0.000 0.233 55 S C 0.948 175.549 174.600 0.001 0.000 1.016 55 S CA 1.456 59.657 58.200 0.001 0.000 0.974 55 S CB -0.068 63.133 63.200 0.001 0.000 0.786 55 S HN 0.662 nan 8.310 nan 0.000 0.492 56 D N -0.083 120.318 120.400 0.001 0.000 2.328 56 D HA 0.176 4.817 4.640 0.001 0.000 0.226 56 D C 1.284 177.585 176.300 0.001 0.000 1.066 56 D CA 0.803 54.803 54.000 0.001 0.000 0.861 56 D CB -0.276 40.525 40.800 0.001 0.000 0.912 56 D HN 0.398 nan 8.370 nan 0.000 0.521 57 G N 0.562 109.362 108.800 0.001 0.000 2.268 57 G HA2 -0.326 3.635 3.960 0.001 0.000 0.240 57 G HA3 -0.326 3.635 3.960 0.001 0.000 0.240 57 G C 0.550 175.450 174.900 0.001 0.000 1.010 57 G CA 0.498 45.598 45.100 0.001 0.000 0.618 57 G HN 0.814 nan 8.290 nan 0.000 0.516 58 S N 0.148 115.849 115.700 0.001 0.000 2.596 58 S HA 0.600 5.070 4.470 0.001 0.000 0.260 58 S C 0.576 175.177 174.600 0.002 0.000 1.336 58 S CA 0.551 58.752 58.200 0.002 0.000 0.993 58 S CB 1.737 64.938 63.200 0.002 0.000 0.923 58 S HN 1.830 nan 8.310 nan 0.000 0.567 59 G N -0.346 108.455 108.800 0.002 0.000 2.482 59 G HA2 0.542 4.503 3.960 0.001 0.000 0.317 59 G HA3 0.542 4.503 3.960 0.001 0.000 0.317 59 G C -1.393 173.509 174.900 0.003 0.000 1.241 59 G CA -1.005 44.096 45.100 0.003 0.000 0.967 59 G HN 0.808 nan 8.290 nan 0.000 0.482 60 K N 1.928 122.330 120.400 0.003 0.000 2.367 60 K HA 0.290 4.610 4.320 0.001 0.000 0.263 60 K C -0.001 176.602 176.600 0.004 0.000 1.000 60 K CA -0.611 55.678 56.287 0.003 0.000 0.891 60 K CB 0.641 33.143 32.500 0.003 0.000 1.117 60 K HN 0.354 nan 8.250 nan 0.000 0.443 61 K N 4.312 124.715 120.400 0.004 0.000 2.484 61 K HA 0.007 4.328 4.320 0.001 0.000 0.280 61 K C 0.528 177.131 176.600 0.005 0.000 1.013 61 K CA 0.259 56.549 56.287 0.004 0.000 1.029 61 K CB 0.622 33.124 32.500 0.004 0.000 0.902 61 K HN 0.620 nan 8.250 nan 0.000 0.481 62 L N 1.801 123.028 121.223 0.006 0.000 2.749 62 L HA 0.136 4.477 4.340 0.001 0.000 0.242 62 L C 1.189 178.063 176.870 0.007 0.000 1.103 62 L CA 0.194 55.038 54.840 0.006 0.000 0.906 62 L CB 0.165 42.228 42.059 0.007 0.000 1.228 62 L HN 1.116 nan 8.230 nan 0.000 0.517 63 G N 0.933 109.737 108.800 0.007 0.000 2.514 63 G HA2 -0.283 3.678 3.960 0.001 0.000 0.265 63 G HA3 -0.283 3.678 3.960 0.001 0.000 0.265 63 G C 0.018 174.924 174.900 0.009 0.000 1.150 63 G CA 0.006 45.111 45.100 0.008 0.000 0.959 63 G HN 0.094 nan 8.290 nan 0.000 0.556 64 T N 1.914 116.474 114.554 0.010 0.000 2.806 64 T HA 0.571 4.922 4.350 0.001 0.000 0.290 64 T C 0.451 175.158 174.700 0.012 0.000 0.966 64 T CA 0.735 62.842 62.100 0.011 0.000 1.060 64 T CB 0.536 69.410 68.868 0.011 0.000 0.927 64 T HN 1.134 nan 8.240 nan 0.000 0.485 65 I N -0.348 120.230 120.570 0.014 0.000 2.647 65 I HA 0.766 4.937 4.170 0.001 0.000 0.295 65 I C -1.052 175.075 176.117 0.017 0.000 1.078 65 I CA -1.414 59.894 61.300 0.014 0.000 1.048 65 I CB 2.006 40.014 38.000 0.013 0.000 1.239 65 I HN 0.193 nan 8.210 nan 0.000 0.421 66 V N 6.269 126.192 119.914 0.016 0.000 2.370 66 V HA 0.463 4.584 4.120 0.001 0.000 0.279 66 V C 0.109 176.214 176.094 0.019 0.000 1.029 66 V CA -0.305 62.006 62.300 0.019 0.000 0.870 66 V CB 1.425 33.256 31.823 0.015 0.000 0.984 66 V HN 0.520 nan 8.190 nan 0.000 0.451 67 I N 4.979 125.564 120.570 0.025 0.000 2.354 67 I HA 0.483 4.654 4.170 0.001 0.000 0.292 67 I C 0.417 176.550 176.117 0.027 0.000 0.989 67 I CA -0.558 60.756 61.300 0.024 0.000 1.188 67 I CB 1.426 39.442 38.000 0.028 0.000 1.342 67 I HN 0.505 nan 8.210 nan 0.000 0.457 68 R N 3.792 124.304 120.500 0.020 0.000 2.347 68 R HA 0.191 4.532 4.340 0.001 0.000 0.304 68 R C 1.351 177.667 176.300 0.026 0.000 1.072 68 R CA 0.159 56.270 56.100 0.019 0.000 0.980 68 R CB 1.059 31.363 30.300 0.007 0.000 0.986 68 R HN 0.906 nan 8.270 nan 0.000 0.448 69 G N 2.781 111.606 108.800 0.040 0.000 2.475 69 G HA2 -0.326 3.635 3.960 0.001 0.000 0.220 69 G HA3 -0.326 3.635 3.960 0.001 0.000 0.220 69 G C 0.976 175.899 174.900 0.038 0.000 1.125 69 G CA 0.908 46.040 45.100 0.054 0.000 0.755 69 G HN 0.758 nan 8.290 nan 0.000 0.565 70 D N 0.425 120.836 120.400 0.019 0.000 2.311 70 D HA -0.057 4.584 4.640 0.001 0.000 0.212 70 D C 1.910 178.217 176.300 0.011 0.000 0.972 70 D CA 0.848 54.853 54.000 0.010 0.000 0.887 70 D CB -0.262 40.533 40.800 -0.008 0.000 0.915 70 D HN 0.476 nan 8.370 nan 0.000 0.497 71 N N -1.265 117.442 118.700 0.013 0.000 2.236 71 N HA 0.097 4.838 4.740 0.001 0.000 0.196 71 N C -0.574 174.944 175.510 0.013 0.000 1.114 71 N CA -0.215 52.842 53.050 0.011 0.000 0.859 71 N CB 1.220 39.712 38.487 0.009 0.000 0.982 71 N HN -0.078 nan 8.380 nan 0.000 0.493 72 V N 1.568 121.494 119.914 0.019 0.000 2.555 72 V HA 0.109 4.230 4.120 0.001 0.000 0.286 72 V C 1.191 177.294 176.094 0.015 0.000 1.044 72 V CA 0.153 62.464 62.300 0.018 0.000 1.026 72 V CB 1.182 33.020 31.823 0.025 0.000 0.981 72 V HN 0.218 nan 8.190 nan 0.000 0.480 73 I N 4.640 125.217 120.570 0.010 0.000 2.685 73 I HA 0.170 4.340 4.170 0.001 0.000 0.251 73 I C 0.117 176.237 176.117 0.005 0.000 1.102 73 I CA 0.808 62.112 61.300 0.008 0.000 1.442 73 I CB 0.376 38.379 38.000 0.005 0.000 1.194 73 I HN 0.569 nan 8.210 nan 0.000 0.448 74 L N -1.416 119.809 121.223 0.003 0.000 2.622 74 L HA 0.638 4.979 4.340 0.001 0.000 0.258 74 L C -1.261 175.607 176.870 -0.004 0.000 0.996 74 L CA -0.762 54.077 54.840 -0.002 0.000 0.858 74 L CB 1.645 43.702 42.059 -0.004 0.000 1.449 74 L HN -0.118 nan 8.230 nan 0.000 0.411 75 I N 1.113 121.676 120.570 -0.012 0.000 2.498 75 I HA 0.690 4.861 4.170 0.001 0.000 0.290 75 I C -0.500 175.604 176.117 -0.022 0.000 1.032 75 I CA -0.528 60.762 61.300 -0.016 0.000 1.073 75 I CB 2.114 40.097 38.000 -0.027 0.000 1.251 75 I HN 0.743 nan 8.210 nan 0.000 0.426 76 S N 7.046 122.735 115.700 -0.018 0.000 2.647 76 S HA 0.580 5.051 4.470 0.001 0.000 0.300 76 S C -2.730 171.859 174.600 -0.019 0.000 1.129 76 S CA -1.469 56.720 58.200 -0.019 0.000 1.029 76 S CB 1.542 64.735 63.200 -0.013 0.000 1.007 76 S HN 0.189 nan 8.310 nan 0.000 0.484 77 P HA 0.295 nan 4.420 nan 0.000 0.271 77 P C -0.777 176.515 177.300 -0.014 0.000 1.216 77 P CA -0.174 62.913 63.100 -0.021 0.000 0.771 77 P CB 0.506 32.190 31.700 -0.027 0.000 0.864 78 L N 0.000 121.217 121.223 -0.010 0.000 2.949 78 L HA 0.000 4.341 4.340 0.001 0.000 0.249 78 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 78 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502