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_C 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 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.959 174.900 0.098 0.000 0.000 1 G CA 0.000 45.152 45.100 0.087 0.000 0.000 2 A N 2.850 125.730 122.820 0.099 0.000 2.498 2 A HA 0.548 4.868 4.320 0.000 0.000 0.239 2 A C 1.035 178.598 177.584 -0.035 0.000 1.068 2 A CA 0.181 52.195 52.037 -0.037 0.000 0.766 2 A CB -0.019 18.897 19.000 -0.139 0.000 1.003 2 A HN 0.791 nan 8.150 nan 0.000 0.497 3 M N 2.886 122.445 119.600 -0.070 0.000 2.260 3 M HA -0.032 4.448 4.480 0.000 0.000 0.348 3 M C 0.855 177.141 176.300 -0.022 0.000 1.342 3 M CA 0.116 55.386 55.300 -0.049 0.000 1.040 3 M CB -0.069 32.478 32.600 -0.088 0.000 1.810 3 M HN 0.795 nan 8.290 nan 0.000 0.453 4 N N 2.380 121.087 118.700 0.013 0.000 2.447 4 N HA -0.074 4.666 4.740 0.000 0.000 0.263 4 N C 0.404 175.976 175.510 0.103 0.000 1.226 4 N CA 0.296 53.385 53.050 0.064 0.000 0.906 4 N CB 0.423 38.946 38.487 0.059 0.000 1.060 4 N HN 0.619 nan 8.380 nan 0.000 0.468 5 F N 4.033 123.981 119.950 -0.004 0.000 2.184 5 F HA -0.158 4.369 4.527 0.000 0.000 0.301 5 F C 1.461 177.294 175.800 0.055 0.000 1.076 5 F CA 1.415 59.431 58.000 0.026 0.000 1.295 5 F CB 0.295 39.306 39.000 0.019 0.000 1.026 5 F HN 0.585 nan 8.300 nan 0.000 0.494 6 L N -0.305 121.013 121.223 0.158 0.000 2.667 6 L HA 0.297 4.637 4.340 0.000 0.000 0.232 6 L C 1.011 177.898 176.870 0.029 0.000 1.138 6 L CA 0.033 54.915 54.840 0.071 0.000 0.921 6 L CB -0.360 41.778 42.059 0.132 0.000 1.180 6 L HN 0.059 nan 8.230 nan 0.000 0.487 7 A N -0.013 122.823 122.820 0.026 0.000 3.056 7 A HA 0.182 4.502 4.320 0.000 0.000 0.274 7 A C 1.107 178.701 177.584 0.016 0.000 1.661 7 A CA -0.239 51.809 52.037 0.017 0.000 1.363 7 A CB -0.090 18.919 19.000 0.014 0.000 1.139 7 A HN 0.150 nan 8.150 nan 0.000 0.598 8 E N 0.332 120.533 120.200 0.001 0.000 2.097 8 E HA -0.153 4.197 4.350 0.000 0.000 0.196 8 E C 1.910 178.512 176.600 0.003 0.000 1.000 8 E CA 2.338 58.734 56.400 -0.008 0.000 0.804 8 E CB -0.291 29.386 29.700 -0.038 0.000 0.740 8 E HN 0.647 nan 8.360 nan 0.000 0.454 9 T N 0.051 114.603 114.554 -0.003 0.000 2.746 9 T HA -0.162 4.188 4.350 0.000 0.000 0.267 9 T C 1.860 176.557 174.700 -0.005 0.000 1.039 9 T CA 1.425 63.520 62.100 -0.009 0.000 1.142 9 T CB -0.375 68.486 68.868 -0.011 0.000 0.866 9 T HN 0.311 nan 8.240 nan 0.000 0.444 10 A N 1.172 123.993 122.820 0.001 0.000 1.898 10 A HA -0.176 4.144 4.320 0.000 0.000 0.216 10 A C 2.176 179.764 177.584 0.005 0.000 1.181 10 A CA 1.695 53.724 52.037 -0.012 0.000 0.620 10 A CB -0.854 18.134 19.000 -0.020 0.000 0.819 10 A HN 0.515 nan 8.150 nan 0.000 0.442 11 H N 0.243 119.265 119.070 -0.081 0.000 2.389 11 H HA -0.067 4.490 4.556 0.000 0.000 0.299 11 H C 1.956 177.224 175.328 -0.101 0.000 1.081 11 H CA 1.862 57.860 56.048 -0.084 0.000 1.345 11 H CB -0.176 29.545 29.762 -0.067 0.000 1.393 11 H HN 0.582 nan 8.280 nan 0.000 0.520 12 K N 0.040 120.460 120.400 0.032 0.000 2.057 12 K HA -0.089 4.231 4.320 0.000 0.000 0.207 12 K C 2.135 178.706 176.600 -0.047 0.000 1.049 12 K CA 1.405 57.666 56.287 -0.044 0.000 0.931 12 K CB -0.054 32.417 32.500 -0.048 0.000 0.714 12 K HN 0.098 nan 8.250 nan 0.000 0.440 13 V N 1.919 121.802 119.914 -0.051 0.000 2.287 13 V HA -0.271 3.849 4.120 0.000 0.000 0.248 13 V C 2.351 178.368 176.094 -0.128 0.000 1.053 13 V CA 1.696 63.952 62.300 -0.074 0.000 1.027 13 V CB -0.359 31.423 31.823 -0.068 0.000 0.646 13 V HN 0.339 nan 8.190 nan 0.000 0.447 14 L N -0.173 120.919 121.223 -0.218 0.000 2.072 14 L HA -0.088 4.252 4.340 0.000 0.000 0.205 14 L C 2.760 179.387 176.870 -0.406 0.000 1.079 14 L CA 1.420 55.971 54.840 -0.481 0.000 0.752 14 L CB -0.875 40.607 42.059 -0.963 0.000 0.906 14 L HN 0.355 nan 8.230 nan 0.000 0.436 15 A N 0.089 122.817 122.820 -0.153 0.000 1.908 15 A HA -0.219 4.102 4.320 0.000 0.000 0.218 15 A C 2.113 179.713 177.584 0.028 0.000 1.181 15 A CA 1.656 53.737 52.037 0.074 0.000 0.627 15 A CB -0.416 18.604 19.000 0.032 0.000 0.818 15 A HN 0.458 nan 8.150 nan 0.000 0.445 16 E N -0.226 119.959 120.200 -0.026 0.000 2.358 16 E HA -0.019 4.331 4.350 0.000 0.000 0.195 16 E C 1.661 178.252 176.600 -0.016 0.000 1.010 16 E CA 0.765 57.154 56.400 -0.018 0.000 0.856 16 E CB 0.012 29.695 29.700 -0.029 0.000 0.795 16 E HN 0.555 nan 8.360 nan 0.000 0.504 17 S N 0.725 116.403 115.700 -0.036 0.000 2.528 17 S HA 0.025 4.495 4.470 0.000 0.000 0.219 17 S C 0.574 175.182 174.600 0.015 0.000 0.985 17 S CA -0.301 57.882 58.200 -0.027 0.000 0.914 17 S CB 0.087 63.249 63.200 -0.064 0.000 0.776 17 S HN 0.118 nan 8.310 nan 0.000 0.526 18 L N 3.357 124.614 121.223 0.057 0.000 2.540 18 L HA 0.094 4.434 4.340 0.000 0.000 0.276 18 L C 0.325 177.235 176.870 0.068 0.000 1.212 18 L CA 0.818 55.729 54.840 0.118 0.000 0.893 18 L CB -0.825 41.350 42.059 0.194 0.000 1.138 18 L HN 0.350 nan 8.230 nan 0.000 0.491 19 N N 1.591 120.328 118.700 0.060 0.000 2.782 19 N HA -0.243 4.497 4.740 0.000 0.000 0.251 19 N C -0.770 174.755 175.510 0.026 0.000 1.101 19 N CA 0.632 53.705 53.050 0.039 0.000 0.764 19 N CB -0.914 37.593 38.487 0.033 0.000 1.122 19 N HN 0.673 nan 8.380 nan 0.000 0.561 20 N N 0.129 118.844 118.700 0.025 0.000 2.405 20 N HA 0.378 5.118 4.740 0.000 0.000 0.285 20 N C -0.859 174.658 175.510 0.012 0.000 1.262 20 N CA -0.641 52.417 53.050 0.014 0.000 0.773 20 N CB 1.103 39.595 38.487 0.007 0.000 1.490 20 N HN -0.090 nan 8.380 nan 0.000 0.486 21 L N 1.952 123.179 121.223 0.007 0.000 2.410 21 L HA 0.295 4.635 4.340 0.000 0.000 0.273 21 L C -0.077 176.794 176.870 0.002 0.000 1.152 21 L CA 0.072 54.916 54.840 0.006 0.000 0.855 21 L CB 0.328 42.389 42.059 0.004 0.000 1.129 21 L HN 0.403 nan 8.230 nan 0.000 0.463 22 V N 3.247 123.163 119.914 0.003 0.000 3.114 22 V HA 0.615 4.735 4.120 0.000 0.000 0.308 22 V C -1.070 175.024 176.094 0.001 0.000 1.168 22 V CA -1.194 61.105 62.300 -0.002 0.000 1.015 22 V CB 2.302 34.123 31.823 -0.003 0.000 1.050 22 V HN 0.556 nan 8.190 nan 0.000 0.433 23 L N 2.888 124.110 121.223 -0.002 0.000 2.322 23 L HA 0.866 5.206 4.340 0.000 0.000 0.281 23 L C -0.743 176.127 176.870 -0.001 0.000 1.014 23 L CA -0.263 54.577 54.840 -0.001 0.000 0.815 23 L CB 1.734 43.792 42.059 -0.002 0.000 1.247 23 L HN 0.680 nan 8.230 nan 0.000 0.421 24 V N 5.087 125.003 119.914 0.003 0.000 2.444 24 V HA 0.460 4.580 4.120 0.000 0.000 0.294 24 V C -0.156 175.940 176.094 0.004 0.000 1.022 24 V CA -0.871 61.431 62.300 0.004 0.000 0.850 24 V CB 1.462 33.291 31.823 0.010 0.000 0.992 24 V HN 0.657 nan 8.190 nan 0.000 0.426 25 K N 5.234 125.636 120.400 0.003 0.000 2.201 25 K HA 0.681 5.001 4.320 0.000 0.000 0.278 25 K C -0.990 175.613 176.600 0.005 0.000 1.027 25 K CA -0.346 55.943 56.287 0.003 0.000 0.909 25 K CB 1.379 33.880 32.500 0.001 0.000 1.062 25 K HN 0.496 nan 8.250 nan 0.000 0.465 26 L N 2.424 123.650 121.223 0.005 0.000 2.319 26 L HA 0.438 4.778 4.340 0.000 0.000 0.267 26 L C -0.028 176.845 176.870 0.005 0.000 1.011 26 L CA -1.129 53.715 54.840 0.007 0.000 0.818 26 L CB 1.553 43.616 42.059 0.007 0.000 1.316 26 L HN 0.376 nan 8.230 nan 0.000 0.432 27 K N 0.856 121.260 120.400 0.005 0.000 2.297 27 K HA 0.316 4.636 4.320 0.000 0.000 0.286 27 K C 0.537 177.139 176.600 0.003 0.000 1.053 27 K CA 0.078 56.367 56.287 0.004 0.000 0.940 27 K CB 0.972 33.475 32.500 0.004 0.000 1.019 27 K HN 0.860 nan 8.250 nan 0.000 0.475 28 G N 3.348 112.150 108.800 0.003 0.000 2.386 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.295 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.295 28 G C -0.400 174.502 174.900 0.003 0.000 0.979 28 G CA 0.317 45.419 45.100 0.002 0.000 1.193 28 G HN 0.753 nan 8.290 nan 0.000 0.508 29 N N -0.813 117.889 118.700 0.003 0.000 3.997 29 N HA 0.046 4.786 4.740 0.000 0.000 0.209 29 N C -0.254 175.258 175.510 0.004 0.000 1.108 29 N CA -0.686 52.366 53.050 0.003 0.000 1.020 29 N CB 0.809 39.298 38.487 0.004 0.000 1.628 29 N HN 0.279 nan 8.380 nan 0.000 0.588 30 K N 1.543 121.945 120.400 0.003 0.000 2.469 30 K HA 0.041 4.361 4.320 0.000 0.000 0.274 30 K C 0.119 176.722 176.600 0.004 0.000 0.983 30 K CA 0.110 56.398 56.287 0.003 0.000 0.974 30 K CB 0.604 33.106 32.500 0.003 0.000 0.913 30 K HN 0.427 nan 8.250 nan 0.000 0.493 31 E N 0.806 121.008 120.200 0.003 0.000 2.436 31 E HA 0.033 4.384 4.350 0.000 0.000 0.262 31 E C -0.186 176.417 176.600 0.005 0.000 1.063 31 E CA -0.229 56.174 56.400 0.004 0.000 0.944 31 E CB 0.578 30.279 29.700 0.003 0.000 0.950 31 E HN 0.344 nan 8.360 nan 0.000 0.444 32 V N -0.391 119.527 119.914 0.006 0.000 2.914 32 V HA 0.698 4.818 4.120 0.000 0.000 0.314 32 V C -0.525 175.573 176.094 0.007 0.000 1.084 32 V CA -1.096 61.208 62.300 0.007 0.000 0.963 32 V CB 1.960 33.788 31.823 0.009 0.000 1.025 32 V HN 0.688 nan 8.190 nan 0.000 0.432 33 R N 1.103 121.607 120.500 0.007 0.000 2.686 33 R HA 0.848 5.188 4.340 0.000 0.000 0.283 33 R C -0.276 176.029 176.300 0.008 0.000 0.978 33 R CA 0.289 56.393 56.100 0.006 0.000 0.897 33 R CB 2.141 32.444 30.300 0.004 0.000 1.192 33 R HN 1.561 nan 8.270 nan 0.000 0.457 34 G N 2.264 111.070 108.800 0.010 0.000 2.342 34 G HA2 0.197 4.157 3.960 0.000 0.000 0.297 34 G HA3 0.197 4.157 3.960 0.000 0.000 0.297 34 G C -1.500 173.408 174.900 0.015 0.000 1.313 34 G CA -0.901 44.206 45.100 0.012 0.000 0.830 34 G HN 0.330 nan 8.290 nan 0.000 0.506 35 M N 0.974 120.585 119.600 0.017 0.000 2.146 35 M HA 0.314 4.794 4.480 0.000 0.000 0.352 35 M C -0.069 176.249 176.300 0.030 0.000 1.343 35 M CA -0.679 54.634 55.300 0.021 0.000 1.115 35 M CB 0.726 33.337 32.600 0.019 0.000 1.657 35 M HN 0.470 nan 8.290 nan 0.000 0.471 36 L N 6.100 127.345 121.223 0.037 0.000 2.418 36 L HA 0.127 4.467 4.340 0.000 0.000 0.274 36 L C 0.968 177.881 176.870 0.072 0.000 1.135 36 L CA 0.795 55.671 54.840 0.059 0.000 0.870 36 L CB 0.147 42.245 42.059 0.065 0.000 1.154 36 L HN 0.544 nan 8.230 nan 0.000 0.462 37 R N 2.259 122.801 120.500 0.070 0.000 2.373 37 R HA 0.350 4.690 4.340 0.000 0.000 0.221 37 R C -0.138 176.197 176.300 0.058 0.000 0.893 37 R CA 0.135 56.269 56.100 0.057 0.000 1.049 37 R CB 0.204 30.524 30.300 0.035 0.000 1.119 37 R HN 0.641 nan 8.270 nan 0.000 0.535 38 S N -0.162 115.588 115.700 0.083 0.000 2.558 38 S HA 0.548 5.018 4.470 0.000 0.000 0.277 38 S C -1.986 172.682 174.600 0.115 0.000 1.143 38 S CA -0.753 57.469 58.200 0.036 0.000 0.865 38 S CB 0.943 64.139 63.200 -0.006 0.000 1.102 38 S HN 0.208 nan 8.310 nan 0.000 0.454 39 Y N 1.124 121.433 120.300 0.016 0.000 2.624 39 Y HA 0.816 5.366 4.550 -0.000 0.000 0.334 39 Y C -1.178 174.720 175.900 -0.004 0.000 1.155 39 Y CA -0.904 57.200 58.100 0.007 0.000 1.046 39 Y CB 0.677 39.140 38.460 0.004 0.000 1.316 39 Y HN 0.689 nan 8.280 nan 0.000 0.457 40 D N -0.341 120.115 120.400 0.093 0.000 2.732 40 D HA 0.144 4.784 4.640 0.000 0.000 0.292 40 D C 0.655 176.981 176.300 0.043 0.000 1.135 40 D CA -0.539 53.453 54.000 -0.012 0.000 1.071 40 D CB 0.418 41.199 40.800 -0.032 0.000 1.457 40 D HN 0.616 nan 8.370 nan 0.000 0.547 41 Q N -0.409 119.325 119.800 -0.110 0.000 2.364 41 Q HA -0.168 4.172 4.340 0.000 0.000 0.207 41 Q C 0.184 176.044 176.000 -0.233 0.000 0.970 41 Q CA 1.446 57.127 55.803 -0.204 0.000 0.888 41 Q CB -0.498 28.063 28.738 -0.295 0.000 0.951 41 Q HN 0.578 nan 8.270 nan 0.000 0.469 42 H N 0.255 119.342 119.070 0.028 0.000 2.551 42 H HA 0.326 4.882 4.556 0.000 0.000 0.271 42 H C 0.459 175.805 175.328 0.029 0.000 0.984 42 H CA 0.399 56.460 56.048 0.022 0.000 1.164 42 H CB 0.296 30.068 29.762 0.017 0.000 1.437 42 H HN 0.242 nan 8.280 nan 0.000 0.550 43 M N 0.254 119.928 119.600 0.124 0.000 2.818 43 M HA -0.202 4.278 4.480 0.000 0.000 0.204 43 M C -0.696 175.667 176.300 0.105 0.000 0.552 43 M CA 0.236 55.599 55.300 0.105 0.000 0.687 43 M CB -1.335 31.305 32.600 0.067 0.000 2.512 43 M HN 0.164 nan 8.290 nan 0.000 0.563 44 N N 1.850 120.620 118.700 0.118 0.000 2.497 44 N HA 0.619 5.359 4.740 0.000 0.000 0.271 44 N C -0.417 175.146 175.510 0.087 0.000 1.142 44 N CA 0.385 53.487 53.050 0.087 0.000 0.965 44 N CB 0.849 39.385 38.487 0.081 0.000 1.077 44 N HN 0.385 nan 8.380 nan 0.000 0.462 45 L N 0.679 121.945 121.223 0.072 0.000 2.303 45 L HA 0.681 5.022 4.340 0.000 0.000 0.256 45 L C -0.427 176.475 176.870 0.054 0.000 1.034 45 L CA -1.146 53.741 54.840 0.079 0.000 0.832 45 L CB 1.905 44.011 42.059 0.077 0.000 1.403 45 L HN 0.016 nan 8.230 nan 0.000 0.419 46 V N 2.258 122.206 119.914 0.056 0.000 2.577 46 V HA 0.503 4.623 4.120 0.000 0.000 0.303 46 V C -0.551 175.568 176.094 0.042 0.000 1.042 46 V CA -0.335 61.989 62.300 0.039 0.000 0.872 46 V CB 2.163 34.005 31.823 0.030 0.000 0.998 46 V HN 0.448 nan 8.190 nan 0.000 0.423 47 L N 4.182 125.424 121.223 0.032 0.000 2.365 47 L HA 0.752 5.092 4.340 0.000 0.000 0.273 47 L C 0.132 177.015 176.870 0.022 0.000 1.000 47 L CA -0.379 54.478 54.840 0.029 0.000 0.819 47 L CB 2.427 44.500 42.059 0.024 0.000 1.284 47 L HN 0.764 nan 8.230 nan 0.000 0.418 48 S N -0.634 115.079 115.700 0.020 0.000 2.621 48 S HA 0.453 4.923 4.470 0.000 0.000 0.302 48 S C -0.310 174.298 174.600 0.013 0.000 1.093 48 S CA -0.657 57.552 58.200 0.016 0.000 1.017 48 S CB 1.783 64.992 63.200 0.016 0.000 1.077 48 S HN 0.702 nan 8.310 nan 0.000 0.517 49 D N 0.745 121.151 120.400 0.011 0.000 2.701 49 D HA -0.139 4.501 4.640 0.000 0.000 0.235 49 D C 0.258 176.564 176.300 0.009 0.000 1.155 49 D CA 1.396 55.401 54.000 0.009 0.000 0.649 49 D CB -1.865 38.940 40.800 0.009 0.000 1.050 49 D HN 0.791 nan 8.370 nan 0.000 0.425 50 S N -0.843 114.863 115.700 0.010 0.000 2.652 50 S HA 0.630 5.101 4.470 0.000 0.000 0.270 50 S C 0.136 174.740 174.600 0.008 0.000 1.243 50 S CA -0.550 57.655 58.200 0.009 0.000 0.999 50 S CB 2.542 65.749 63.200 0.011 0.000 0.973 50 S HN 0.167 nan 8.310 nan 0.000 0.544 51 E N -0.240 119.964 120.200 0.007 0.000 2.331 51 E HA 0.287 4.637 4.350 0.000 0.000 0.275 51 E C -1.483 175.121 176.600 0.005 0.000 0.895 51 E CA -0.583 55.821 56.400 0.006 0.000 0.753 51 E CB 2.127 31.830 29.700 0.005 0.000 1.216 51 E HN 0.802 nan 8.360 nan 0.000 0.434 52 E N 3.035 123.238 120.200 0.005 0.000 2.229 52 E HA 0.189 4.539 4.350 0.000 0.000 0.283 52 E C -0.510 176.092 176.600 0.004 0.000 1.030 52 E CA -0.619 55.784 56.400 0.004 0.000 0.836 52 E CB 0.658 30.360 29.700 0.004 0.000 1.068 52 E HN 0.285 nan 8.360 nan 0.000 0.401 53 I N 4.207 124.779 120.570 0.003 0.000 2.371 53 I HA 0.114 4.284 4.170 0.000 0.000 0.290 53 I C 0.253 176.372 176.117 0.002 0.000 1.028 53 I CA -0.227 61.075 61.300 0.003 0.000 1.345 53 I CB 0.862 38.864 38.000 0.002 0.000 1.407 53 I HN 0.610 nan 8.210 nan 0.000 0.501 54 Q N 3.112 122.913 119.800 0.002 0.000 2.193 54 Q HA 0.389 4.729 4.340 0.000 0.000 0.246 54 Q C 1.313 177.314 176.000 0.001 0.000 0.959 54 Q CA -0.403 55.401 55.803 0.002 0.000 0.904 54 Q CB 1.251 29.990 28.738 0.002 0.000 1.238 54 Q HN 0.560 nan 8.270 nan 0.000 0.469 55 S N 0.830 116.531 115.700 0.001 0.000 2.372 55 S HA -0.267 4.203 4.470 0.000 0.000 0.227 55 S C 1.141 175.741 174.600 0.001 0.000 1.044 55 S CA 2.072 60.273 58.200 0.001 0.000 1.050 55 S CB -0.515 62.686 63.200 0.001 0.000 0.901 55 S HN 0.855 nan 8.310 nan 0.000 0.447 56 D N 0.117 120.518 120.400 0.001 0.000 2.178 56 D HA 0.109 4.749 4.640 0.000 0.000 0.201 56 D C 1.401 177.701 176.300 0.001 0.000 0.980 56 D CA 1.287 55.287 54.000 0.001 0.000 0.842 56 D CB -0.573 40.227 40.800 0.001 0.000 0.948 56 D HN 0.529 nan 8.370 nan 0.000 0.472 57 G N -0.679 108.122 108.800 0.001 0.000 2.336 57 G HA2 -0.227 3.733 3.960 0.000 0.000 0.194 57 G HA3 -0.227 3.733 3.960 0.000 0.000 0.194 57 G C 0.555 175.456 174.900 0.001 0.000 0.999 57 G CA 0.206 45.307 45.100 0.001 0.000 0.669 57 G HN 0.801 nan 8.290 nan 0.000 0.482 58 S N -0.076 115.624 115.700 0.001 0.000 2.612 58 S HA 0.584 5.054 4.470 0.000 0.000 0.253 58 S C 0.561 175.162 174.600 0.002 0.000 1.346 58 S CA 0.547 58.748 58.200 0.002 0.000 0.976 58 S CB 1.573 64.774 63.200 0.001 0.000 0.949 58 S HN 1.832 nan 8.310 nan 0.000 0.584 59 G N -0.207 108.595 108.800 0.002 0.000 2.707 59 G HA2 0.492 4.452 3.960 0.000 0.000 0.299 59 G HA3 0.492 4.452 3.960 0.000 0.000 0.299 59 G C -1.272 173.630 174.900 0.003 0.000 1.442 59 G CA -0.910 44.192 45.100 0.003 0.000 1.009 59 G HN 0.785 nan 8.290 nan 0.000 0.515 60 K N 2.832 123.234 120.400 0.003 0.000 2.262 60 K HA 0.265 4.585 4.320 0.000 0.000 0.282 60 K C 0.143 176.746 176.600 0.004 0.000 1.066 60 K CA -0.554 55.735 56.287 0.003 0.000 0.901 60 K CB 0.536 33.038 32.500 0.003 0.000 1.089 60 K HN 0.357 nan 8.250 nan 0.000 0.476 61 K N 4.387 124.790 120.400 0.004 0.000 2.448 61 K HA 0.013 4.333 4.320 0.000 0.000 0.278 61 K C 0.536 177.138 176.600 0.005 0.000 1.009 61 K CA 0.209 56.499 56.287 0.004 0.000 0.995 61 K CB 0.625 33.127 32.500 0.004 0.000 0.917 61 K HN 0.624 nan 8.250 nan 0.000 0.481 62 L N 1.676 122.902 121.223 0.006 0.000 2.878 62 L HA 0.136 4.476 4.340 0.000 0.000 0.253 62 L C 1.157 178.031 176.870 0.007 0.000 1.135 62 L CA 0.140 54.983 54.840 0.006 0.000 0.943 62 L CB 0.270 42.333 42.059 0.007 0.000 1.307 62 L HN 1.123 nan 8.230 nan 0.000 0.545 63 G N 1.015 109.819 108.800 0.007 0.000 2.536 63 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 63 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 63 G C 0.051 174.956 174.900 0.009 0.000 1.152 63 G CA 0.082 45.187 45.100 0.007 0.000 0.970 63 G HN 0.103 nan 8.290 nan 0.000 0.549 64 T N 1.922 116.481 114.554 0.009 0.000 2.806 64 T HA 0.582 4.932 4.350 0.000 0.000 0.290 64 T C 0.393 175.100 174.700 0.011 0.000 0.966 64 T CA 0.674 62.781 62.100 0.011 0.000 1.060 64 T CB 0.623 69.497 68.868 0.010 0.000 0.927 64 T HN 1.138 nan 8.240 nan 0.000 0.485 65 I N -0.284 120.294 120.570 0.013 0.000 2.686 65 I HA 0.754 4.925 4.170 0.000 0.000 0.295 65 I C -1.041 175.086 176.117 0.017 0.000 1.114 65 I CA -1.393 59.915 61.300 0.014 0.000 1.038 65 I CB 1.974 39.982 38.000 0.013 0.000 1.238 65 I HN 0.194 nan 8.210 nan 0.000 0.420 66 V N 6.453 126.376 119.914 0.015 0.000 2.370 66 V HA 0.456 4.576 4.120 0.000 0.000 0.279 66 V C 0.166 176.272 176.094 0.019 0.000 1.029 66 V CA -0.299 62.012 62.300 0.018 0.000 0.870 66 V CB 1.392 33.223 31.823 0.015 0.000 0.984 66 V HN 0.526 nan 8.190 nan 0.000 0.451 67 I N 4.957 125.542 120.570 0.025 0.000 2.354 67 I HA 0.481 4.651 4.170 0.000 0.000 0.292 67 I C 0.428 176.561 176.117 0.027 0.000 0.989 67 I CA -0.585 60.730 61.300 0.024 0.000 1.188 67 I CB 1.424 39.440 38.000 0.027 0.000 1.342 67 I HN 0.535 nan 8.210 nan 0.000 0.457 68 R N 3.915 124.427 120.500 0.020 0.000 2.347 68 R HA 0.194 4.534 4.340 0.000 0.000 0.304 68 R C 1.320 177.635 176.300 0.025 0.000 1.072 68 R CA 0.177 56.288 56.100 0.019 0.000 0.980 68 R CB 1.060 31.364 30.300 0.007 0.000 0.986 68 R HN 0.894 nan 8.270 nan 0.000 0.448 69 G N 3.329 112.152 108.800 0.039 0.000 2.475 69 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 69 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 69 G C 0.736 175.657 174.900 0.036 0.000 1.125 69 G CA 0.666 45.797 45.100 0.052 0.000 0.755 69 G HN 0.716 nan 8.290 nan 0.000 0.565 70 D N 0.674 121.084 120.400 0.016 0.000 2.265 70 D HA -0.070 4.570 4.640 0.000 0.000 0.208 70 D C 1.833 178.139 176.300 0.010 0.000 0.977 70 D CA 0.607 54.611 54.000 0.007 0.000 0.871 70 D CB -0.057 40.738 40.800 -0.010 0.000 0.925 70 D HN 0.315 nan 8.370 nan 0.000 0.485 71 N N 0.011 118.718 118.700 0.011 0.000 2.336 71 N HA -0.004 4.736 4.740 0.000 0.000 0.189 71 N C 0.082 175.600 175.510 0.013 0.000 1.113 71 N CA 0.032 53.087 53.050 0.010 0.000 0.858 71 N CB 1.419 39.912 38.487 0.009 0.000 0.970 71 N HN 0.005 nan 8.380 nan 0.000 0.471 72 V N 2.012 121.936 119.914 0.018 0.000 2.488 72 V HA 0.156 4.276 4.120 0.000 0.000 0.277 72 V C 1.582 177.684 176.094 0.013 0.000 1.046 72 V CA -0.045 62.266 62.300 0.017 0.000 0.986 72 V CB 1.353 33.190 31.823 0.024 0.000 0.989 72 V HN 0.044 nan 8.190 nan 0.000 0.475 73 I N 4.813 125.388 120.570 0.009 0.000 2.512 73 I HA 0.160 4.331 4.170 0.000 0.000 0.247 73 I C 0.143 176.262 176.117 0.003 0.000 1.094 73 I CA 0.859 62.162 61.300 0.006 0.000 1.427 73 I CB 0.381 38.384 38.000 0.004 0.000 1.149 73 I HN 0.569 nan 8.210 nan 0.000 0.438 74 L N -1.479 119.745 121.223 0.001 0.000 2.622 74 L HA 0.633 4.973 4.340 0.000 0.000 0.258 74 L C -1.257 175.609 176.870 -0.006 0.000 0.996 74 L CA -0.776 54.061 54.840 -0.004 0.000 0.858 74 L CB 1.619 43.675 42.059 -0.006 0.000 1.449 74 L HN -0.124 nan 8.230 nan 0.000 0.411 75 I N 1.037 121.599 120.570 -0.015 0.000 2.498 75 I HA 0.688 4.858 4.170 0.000 0.000 0.290 75 I C -0.494 175.608 176.117 -0.024 0.000 1.032 75 I CA -0.538 60.751 61.300 -0.019 0.000 1.073 75 I CB 2.107 40.089 38.000 -0.030 0.000 1.251 75 I HN 0.732 nan 8.210 nan 0.000 0.426 76 S N 7.023 122.712 115.700 -0.019 0.000 2.647 76 S HA 0.582 5.052 4.470 0.000 0.000 0.300 76 S C -2.717 171.872 174.600 -0.019 0.000 1.129 76 S CA -1.477 56.712 58.200 -0.019 0.000 1.029 76 S CB 1.467 64.659 63.200 -0.013 0.000 1.007 76 S HN 0.196 nan 8.310 nan 0.000 0.484 77 P HA 0.266 nan 4.420 nan 0.000 0.271 77 P C -0.649 176.643 177.300 -0.013 0.000 1.216 77 P CA -0.222 62.866 63.100 -0.020 0.000 0.771 77 P CB 0.499 32.184 31.700 -0.026 0.000 0.864 78 L N 0.000 121.218 121.223 -0.009 0.000 2.949 78 L HA 0.000 4.340 4.340 0.000 0.000 0.249 78 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 78 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502