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 3mrz_1_S DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HG 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.629 32.600 0.047 0.000 1.302 2 E N 2.947 123.114 120.200 -0.055 0.000 2.392 2 E HA 0.868 5.218 4.350 0.000 0.000 0.279 2 E C -1.941 174.501 176.600 -0.263 0.000 0.964 2 E CA -1.240 55.094 56.400 -0.110 0.000 0.777 2 E CB 1.958 31.613 29.700 -0.074 0.000 1.249 2 E HN 0.937 nan 8.360 nan 0.000 0.449 3 A N 2.463 125.125 122.820 -0.263 0.000 2.353 3 A HA 0.542 4.862 4.320 0.000 0.000 0.299 3 A C -0.762 176.701 177.584 -0.202 0.000 1.089 3 A CA -0.864 50.952 52.037 -0.368 0.000 0.736 3 A CB 1.063 19.868 19.000 -0.325 0.000 1.195 3 A HN 0.508 nan 8.150 nan 0.000 0.447 4 K N 0.567 120.867 120.400 -0.167 0.000 2.109 4 K HA 0.820 5.140 4.320 0.000 0.000 0.243 4 K C -0.375 176.176 176.600 -0.083 0.000 1.006 4 K CA -0.429 55.795 56.287 -0.106 0.000 0.917 4 K CB 1.888 34.343 32.500 -0.075 0.000 1.081 4 K HN 1.004 nan 8.250 nan 0.000 0.468 5 A N 1.857 124.626 122.820 -0.085 0.000 2.522 5 A HA 0.367 4.687 4.320 0.000 0.000 0.290 5 A C -1.125 176.408 177.584 -0.085 0.000 1.047 5 A CA -0.662 51.333 52.037 -0.070 0.000 0.935 5 A CB 0.272 19.234 19.000 -0.063 0.000 1.451 5 A HN 0.590 nan 8.150 nan 0.000 0.398 6 I N 1.596 122.123 120.570 -0.072 0.000 2.493 6 I HA 0.680 4.850 4.170 0.000 0.000 0.298 6 I C 0.625 176.714 176.117 -0.046 0.000 0.998 6 I CA -0.752 60.499 61.300 -0.082 0.000 1.137 6 I CB 2.295 40.237 38.000 -0.097 0.000 1.310 6 I HN 0.760 nan 8.210 nan 0.000 0.445 7 A N 6.507 129.313 122.820 -0.024 0.000 2.842 7 A HA 0.506 4.826 4.320 0.000 0.000 0.339 7 A C -0.109 177.528 177.584 0.087 0.000 1.177 7 A CA -0.623 51.435 52.037 0.035 0.000 0.797 7 A CB 0.163 19.200 19.000 0.062 0.000 1.094 7 A HN 0.720 nan 8.150 nan 0.000 0.474 8 R N 0.186 120.735 120.500 0.083 0.000 2.637 8 R HA 0.349 4.689 4.340 0.000 0.000 0.269 8 R C -0.533 176.043 176.300 0.460 0.000 1.089 8 R CA -0.298 55.939 56.100 0.228 0.000 1.177 8 R CB 0.179 30.531 30.300 0.088 0.000 1.091 8 R HN 0.683 nan 8.270 nan 0.000 0.540 9 Y N -1.838 118.629 120.300 0.278 0.000 3.689 9 Y HA -0.214 4.336 4.550 0.000 0.000 0.221 9 Y C -0.349 175.584 175.900 0.055 0.000 1.247 9 Y CA -0.306 57.869 58.100 0.125 0.000 1.671 9 Y CB -1.574 36.942 38.460 0.093 0.000 1.521 9 Y HN 0.225 nan 8.280 nan 0.000 0.632 10 V N 1.860 121.844 119.914 0.116 0.000 2.408 10 V HA 0.154 4.274 4.120 0.000 0.000 0.267 10 V C 1.013 177.022 176.094 -0.141 0.000 1.047 10 V CA -0.756 61.536 62.300 -0.013 0.000 0.937 10 V CB 1.209 32.983 31.823 -0.082 0.000 0.999 10 V HN 0.134 nan 8.190 nan 0.000 0.472 11 R N 5.306 125.735 120.500 -0.119 0.000 2.488 11 R HA 0.402 4.742 4.340 0.000 0.000 0.306 11 R C -0.559 175.597 176.300 -0.240 0.000 1.271 11 R CA 0.335 56.358 56.100 -0.128 0.000 1.022 11 R CB -0.450 29.825 30.300 -0.042 0.000 1.054 11 R HN 0.729 nan 8.270 nan 0.000 0.500 12 I N 0.019 120.450 120.570 -0.231 0.000 2.614 12 I HA -0.037 4.133 4.170 0.000 0.000 0.300 12 I C -0.896 175.124 176.117 -0.161 0.000 1.825 12 I CA -0.333 60.828 61.300 -0.230 0.000 0.951 12 I CB 2.117 39.870 38.000 -0.411 0.000 1.487 12 I HN 0.347 nan 8.210 nan 0.000 0.581 13 S N 6.272 121.906 115.700 -0.109 0.000 2.549 13 S HA 0.374 4.844 4.470 0.000 0.000 0.279 13 S C -1.894 172.663 174.600 -0.072 0.000 1.321 13 S CA -0.781 57.370 58.200 -0.081 0.000 1.054 13 S CB 1.266 64.434 63.200 -0.052 0.000 0.899 13 S HN 0.460 nan 8.310 nan 0.000 0.497 14 P HA -0.101 nan 4.420 nan 0.000 0.211 14 P C 1.374 178.661 177.300 -0.022 0.000 1.179 14 P CA 1.389 64.462 63.100 -0.045 0.000 0.910 14 P CB 0.029 31.701 31.700 -0.046 0.000 0.785 15 R N -0.105 120.383 120.500 -0.019 0.000 2.154 15 R HA -0.194 4.146 4.340 0.000 0.000 0.248 15 R C 2.212 178.512 176.300 -0.000 0.000 1.155 15 R CA 1.628 57.724 56.100 -0.007 0.000 0.979 15 R CB -0.502 29.793 30.300 -0.009 0.000 0.869 15 R HN 0.299 nan 8.270 nan 0.000 0.452 16 K N 0.043 120.439 120.400 -0.007 0.000 2.025 16 K HA -0.098 4.222 4.320 0.000 0.000 0.207 16 K C 2.154 178.765 176.600 0.018 0.000 1.049 16 K CA 1.682 57.971 56.287 0.005 0.000 0.933 16 K CB -0.064 32.434 32.500 -0.003 0.000 0.714 16 K HN 0.171 nan 8.250 nan 0.000 0.438 17 V N -0.916 119.005 119.914 0.010 0.000 2.719 17 V HA -0.082 4.038 4.120 0.000 0.000 0.252 17 V C 1.909 178.022 176.094 0.032 0.000 1.065 17 V CA 0.899 63.217 62.300 0.030 0.000 1.086 17 V CB -0.593 31.240 31.823 0.016 0.000 0.700 17 V HN 0.160 nan 8.190 nan 0.000 0.467 18 R N 0.025 120.539 120.500 0.024 0.000 2.103 18 R HA -0.142 4.198 4.340 0.000 0.000 0.242 18 R C 2.216 178.535 176.300 0.033 0.000 1.142 18 R CA 1.926 58.045 56.100 0.031 0.000 0.960 18 R CB -0.773 29.543 30.300 0.026 0.000 0.858 18 R HN 0.401 nan 8.270 nan 0.000 0.439 19 L N 0.136 121.377 121.223 0.030 0.000 1.989 19 L HA -0.199 4.141 4.340 0.000 0.000 0.211 19 L C 2.443 179.334 176.870 0.036 0.000 1.071 19 L CA 1.562 56.420 54.840 0.031 0.000 0.749 19 L CB -0.859 41.218 42.059 0.030 0.000 0.890 19 L HN -0.030 nan 8.230 nan 0.000 0.431 20 V N -1.217 118.723 119.914 0.043 0.000 2.287 20 V HA -0.288 3.832 4.120 0.000 0.000 0.248 20 V C 2.455 178.573 176.094 0.039 0.000 1.053 20 V CA 1.568 63.896 62.300 0.046 0.000 1.027 20 V CB -0.471 31.389 31.823 0.062 0.000 0.646 20 V HN 0.253 nan 8.190 nan 0.000 0.447 21 V N 0.445 120.381 119.914 0.037 0.000 2.287 21 V HA -0.289 3.831 4.120 0.000 0.000 0.248 21 V C 2.212 178.325 176.094 0.032 0.000 1.053 21 V CA 2.318 64.636 62.300 0.030 0.000 1.027 21 V CB -0.822 31.020 31.823 0.033 0.000 0.646 21 V HN 0.580 nan 8.190 nan 0.000 0.447 22 D N -0.205 120.217 120.400 0.036 0.000 2.311 22 D HA -0.130 4.510 4.640 0.000 0.000 0.212 22 D C 1.803 178.122 176.300 0.032 0.000 0.972 22 D CA 0.826 54.847 54.000 0.035 0.000 0.887 22 D CB -0.160 40.660 40.800 0.033 0.000 0.915 22 D HN 0.291 nan 8.370 nan 0.000 0.497 23 L N 0.333 121.576 121.223 0.032 0.000 2.131 23 L HA 0.007 4.347 4.340 0.000 0.000 0.206 23 L C 2.206 179.095 176.870 0.032 0.000 1.087 23 L CA 1.002 55.861 54.840 0.033 0.000 0.767 23 L CB -0.367 41.713 42.059 0.034 0.000 0.917 23 L HN 0.163 nan 8.230 nan 0.000 0.441 24 I N -3.782 116.805 120.570 0.029 0.000 3.956 24 I HA 0.144 4.314 4.170 0.000 0.000 0.333 24 I C 1.192 177.323 176.117 0.024 0.000 1.302 24 I CA -0.335 60.981 61.300 0.026 0.000 1.122 24 I CB -0.189 37.821 38.000 0.016 0.000 1.013 24 I HN -0.035 nan 8.210 nan 0.000 0.405 25 R N 2.789 123.304 120.500 0.025 0.000 2.473 25 R HA 0.185 4.525 4.340 0.000 0.000 0.315 25 R C 1.018 177.341 176.300 0.039 0.000 0.972 25 R CA 1.272 57.386 56.100 0.023 0.000 1.047 25 R CB -0.046 30.274 30.300 0.033 0.000 0.932 25 R HN 0.620 nan 8.270 nan 0.000 0.411 26 G N 3.036 111.858 108.800 0.035 0.000 2.147 26 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 26 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 26 G C -0.500 174.502 174.900 0.170 0.000 1.005 26 G CA 0.328 45.497 45.100 0.116 0.000 0.713 26 G HN 0.514 nan 8.290 nan 0.000 0.515 27 K N 0.409 120.883 120.400 0.123 0.000 2.156 27 K HA 0.717 5.037 4.320 0.000 0.000 0.250 27 K C 0.738 177.432 176.600 0.157 0.000 0.955 27 K CA -0.113 56.246 56.287 0.120 0.000 0.855 27 K CB 1.473 34.015 32.500 0.070 0.000 1.101 27 K HN 0.235 nan 8.250 nan 0.000 0.434 28 S N 1.399 117.179 115.700 0.132 0.000 2.566 28 S HA -0.035 4.435 4.470 0.000 0.000 0.280 28 S C 1.236 175.894 174.600 0.097 0.000 1.343 28 S CA -0.330 57.947 58.200 0.128 0.000 1.036 28 S CB 0.177 63.424 63.200 0.077 0.000 0.866 28 S HN 0.553 nan 8.310 nan 0.000 0.526 29 L N 4.023 125.303 121.223 0.094 0.000 1.970 29 L HA -0.037 4.303 4.340 0.000 0.000 0.212 29 L C 2.437 179.330 176.870 0.038 0.000 1.071 29 L CA 2.565 57.439 54.840 0.055 0.000 0.751 29 L CB -1.095 40.994 42.059 0.049 0.000 0.889 29 L HN 0.975 nan 8.230 nan 0.000 0.432 30 E N -0.741 119.482 120.200 0.039 0.000 2.110 30 E HA -0.308 4.042 4.350 0.000 0.000 0.193 30 E C 2.113 178.733 176.600 0.034 0.000 0.988 30 E CA 1.413 57.831 56.400 0.031 0.000 0.804 30 E CB -0.162 29.557 29.700 0.031 0.000 0.745 30 E HN 0.709 nan 8.360 nan 0.000 0.458 31 E N -0.080 120.145 120.200 0.041 0.000 2.051 31 E HA -0.219 4.131 4.350 0.000 0.000 0.192 31 E C 1.932 178.557 176.600 0.041 0.000 0.991 31 E CA 1.150 57.576 56.400 0.043 0.000 0.799 31 E CB -0.156 29.572 29.700 0.047 0.000 0.748 31 E HN 0.321 nan 8.360 nan 0.000 0.449 32 A N 1.151 123.993 122.820 0.037 0.000 1.898 32 A HA -0.164 4.156 4.320 0.000 0.000 0.216 32 A C 2.139 179.733 177.584 0.016 0.000 1.181 32 A CA 1.401 53.455 52.037 0.027 0.000 0.620 32 A CB -0.466 18.547 19.000 0.021 0.000 0.819 32 A HN 0.193 nan 8.150 nan 0.000 0.442 33 R N -0.084 120.421 120.500 0.009 0.000 2.096 33 R HA -0.193 4.147 4.340 0.000 0.000 0.240 33 R C 1.977 178.273 176.300 -0.007 0.000 1.139 33 R CA 2.000 58.095 56.100 -0.008 0.000 0.952 33 R CB -0.554 29.742 30.300 -0.007 0.000 0.854 33 R HN 0.723 nan 8.270 nan 0.000 0.436 34 N N 0.139 118.854 118.700 0.024 0.000 2.244 34 N HA -0.088 4.652 4.740 0.000 0.000 0.183 34 N C 1.817 177.375 175.510 0.080 0.000 1.016 34 N CA 0.809 53.895 53.050 0.060 0.000 0.866 34 N CB -0.061 38.485 38.487 0.097 0.000 0.980 34 N HN 0.167 nan 8.380 nan 0.000 0.430 35 I N 1.112 121.719 120.570 0.061 0.000 2.099 35 I HA -0.258 3.912 4.170 0.000 0.000 0.239 35 I C 1.971 178.116 176.117 0.046 0.000 1.066 35 I CA 0.937 62.275 61.300 0.064 0.000 1.324 35 I CB -0.291 37.737 38.000 0.048 0.000 1.037 35 I HN 0.186 nan 8.210 nan 0.000 0.401 36 L N 0.567 121.798 121.223 0.013 0.000 2.127 36 L HA -0.223 4.117 4.340 0.000 0.000 0.211 36 L C 2.645 179.488 176.870 -0.046 0.000 1.089 36 L CA 1.696 56.531 54.840 -0.008 0.000 0.757 36 L CB -1.428 40.614 42.059 -0.028 0.000 0.899 36 L HN 0.329 nan 8.230 nan 0.000 0.434 37 R N 0.310 120.751 120.500 -0.098 0.000 2.097 37 R HA -0.222 4.118 4.340 0.000 0.000 0.236 37 R C 1.649 177.741 176.300 -0.347 0.000 1.135 37 R CA 1.980 57.911 56.100 -0.282 0.000 0.934 37 R CB -0.478 29.574 30.300 -0.413 0.000 0.846 37 R HN 0.269 nan 8.270 nan 0.000 0.431 38 Y N -0.434 119.875 120.300 0.015 0.000 2.524 38 Y HA 0.279 4.829 4.550 0.000 0.000 0.266 38 Y C 0.098 176.009 175.900 0.019 0.000 1.180 38 Y CA 0.067 58.176 58.100 0.016 0.000 1.244 38 Y CB 0.291 38.758 38.460 0.013 0.000 1.125 38 Y HN 0.010 nan 8.280 nan 0.000 0.524 39 T N 1.165 115.787 114.554 0.114 0.000 2.814 39 T HA 0.027 4.377 4.350 0.000 0.000 0.297 39 T C 0.129 174.873 174.700 0.073 0.000 0.956 39 T CA -0.376 61.777 62.100 0.087 0.000 1.123 39 T CB 0.006 68.912 68.868 0.064 0.000 0.902 39 T HN 0.213 nan 8.240 nan 0.000 0.528 40 N N 4.806 123.548 118.700 0.070 0.000 2.739 40 N HA 0.237 4.977 4.740 0.000 0.000 0.266 40 N C -0.924 174.619 175.510 0.055 0.000 1.168 40 N CA -0.051 53.035 53.050 0.060 0.000 1.055 40 N CB -0.176 38.343 38.487 0.054 0.000 1.393 40 N HN 0.431 nan 8.380 nan 0.000 0.514 41 K N 0.938 121.374 120.400 0.061 0.000 2.587 41 K HA 0.147 4.467 4.320 0.000 0.000 0.276 41 K C 0.414 177.071 176.600 0.094 0.000 0.956 41 K CA -0.560 55.769 56.287 0.071 0.000 0.857 41 K CB 1.353 33.897 32.500 0.073 0.000 1.431 41 K HN 0.288 nan 8.250 nan 0.000 0.420 42 R N 0.567 121.136 120.500 0.114 0.000 2.073 42 R HA -0.018 4.322 4.340 0.000 0.000 0.229 42 R C 1.544 178.029 176.300 0.308 0.000 1.120 42 R CA 2.069 58.276 56.100 0.178 0.000 0.967 42 R CB -0.412 29.993 30.300 0.175 0.000 0.862 42 R HN 0.797 nan 8.270 nan 0.000 0.436 43 G N -0.039 108.910 108.800 0.249 0.000 2.501 43 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 43 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 43 G C 1.406 176.464 174.900 0.263 0.000 1.114 43 G CA 0.717 45.986 45.100 0.283 0.000 0.757 43 G HN 0.470 nan 8.290 nan 0.000 0.559 44 A N 0.467 123.396 122.820 0.183 0.000 1.883 44 A HA -0.107 4.213 4.320 0.000 0.000 0.217 44 A C 2.138 179.776 177.584 0.091 0.000 1.186 44 A CA 1.708 53.812 52.037 0.111 0.000 0.624 44 A CB -0.771 18.275 19.000 0.077 0.000 0.822 44 A HN 0.532 nan 8.150 nan 0.000 0.444 45 Y N -0.339 119.930 120.300 -0.051 0.000 2.165 45 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 45 Y C 1.869 177.622 175.900 -0.246 0.000 1.155 45 Y CA 2.228 60.193 58.100 -0.224 0.000 1.164 45 Y CB -0.431 37.770 38.460 -0.431 0.000 0.978 45 Y HN 0.269 nan 8.280 nan 0.000 0.513 46 F N -1.292 118.709 119.950 0.084 0.000 2.259 46 F HA -0.111 4.416 4.527 0.000 0.000 0.298 46 F C 2.246 177.996 175.800 -0.084 0.000 1.088 46 F CA 1.051 59.044 58.000 -0.011 0.000 1.358 46 F CB -0.720 38.348 39.000 0.113 0.000 1.040 46 F HN -0.104 nan 8.300 nan 0.000 0.505 47 V N -0.252 119.730 119.914 0.112 0.000 2.488 47 V HA -0.164 3.956 4.120 0.000 0.000 0.246 47 V C 2.519 178.584 176.094 -0.048 0.000 1.046 47 V CA 1.502 63.820 62.300 0.030 0.000 1.053 47 V CB -1.085 30.762 31.823 0.041 0.000 0.679 47 V HN 0.323 nan 8.190 nan 0.000 0.458 48 A N 0.385 123.148 122.820 -0.095 0.000 1.898 48 A HA -0.253 4.067 4.320 0.000 0.000 0.216 48 A C 2.293 179.768 177.584 -0.182 0.000 1.181 48 A CA 2.215 54.172 52.037 -0.132 0.000 0.620 48 A CB -0.447 18.465 19.000 -0.147 0.000 0.819 48 A HN 0.540 nan 8.150 nan 0.000 0.442 49 K N -0.369 119.854 120.400 -0.296 0.000 2.002 49 K HA -0.114 4.206 4.320 0.000 0.000 0.209 49 K C 1.881 178.387 176.600 -0.156 0.000 1.048 49 K CA 1.757 57.868 56.287 -0.293 0.000 0.930 49 K CB -0.446 31.773 32.500 -0.468 0.000 0.714 49 K HN 0.195 nan 8.250 nan 0.000 0.438 50 V N 1.598 121.445 119.914 -0.111 0.000 2.358 50 V HA -0.175 3.945 4.120 0.000 0.000 0.246 50 V C 2.096 178.147 176.094 -0.071 0.000 1.047 50 V CA 1.674 63.933 62.300 -0.068 0.000 1.035 50 V CB -0.379 31.419 31.823 -0.041 0.000 0.658 50 V HN 0.521 nan 8.190 nan 0.000 0.452 51 L N 0.326 121.505 121.223 -0.074 0.000 2.083 51 L HA -0.173 4.167 4.340 0.000 0.000 0.209 51 L C 2.430 179.263 176.870 -0.062 0.000 1.083 51 L CA 2.842 57.642 54.840 -0.067 0.000 0.752 51 L CB -1.108 40.916 42.059 -0.059 0.000 0.899 51 L HN 0.526 nan 8.230 nan 0.000 0.433 52 E N -0.156 120.001 120.200 -0.072 0.000 2.077 52 E HA -0.216 4.134 4.350 0.000 0.000 0.193 52 E C 2.396 178.966 176.600 -0.050 0.000 0.989 52 E CA 1.686 58.049 56.400 -0.063 0.000 0.800 52 E CB -0.208 29.443 29.700 -0.081 0.000 0.746 52 E HN 0.470 nan 8.360 nan 0.000 0.452 53 S N -0.891 114.776 115.700 -0.055 0.000 2.402 53 S HA -0.077 4.393 4.470 0.000 0.000 0.229 53 S C 1.983 176.563 174.600 -0.034 0.000 1.021 53 S CA 1.116 59.292 58.200 -0.040 0.000 0.974 53 S CB -0.400 62.776 63.200 -0.041 0.000 0.800 53 S HN 0.412 nan 8.310 nan 0.000 0.484 54 A N 1.028 123.821 122.820 -0.045 0.000 1.972 54 A HA 0.178 4.499 4.320 0.000 0.000 0.219 54 A C 2.382 179.944 177.584 -0.037 0.000 1.169 54 A CA 1.768 53.775 52.037 -0.050 0.000 0.635 54 A CB -1.133 17.825 19.000 -0.069 0.000 0.810 54 A HN 0.727 nan 8.150 nan 0.000 0.446 55 A N -0.206 122.597 122.820 -0.027 0.000 1.872 55 A HA 0.266 4.586 4.320 0.000 0.000 0.214 55 A C 2.511 180.096 177.584 0.002 0.000 1.187 55 A CA 1.756 53.785 52.037 -0.012 0.000 0.614 55 A CB -1.028 17.965 19.000 -0.011 0.000 0.826 55 A HN 0.994 nan 8.150 nan 0.000 0.442 56 A N 0.670 123.489 122.820 -0.002 0.000 1.883 56 A HA -0.260 4.060 4.320 0.000 0.000 0.217 56 A C 1.896 179.498 177.584 0.030 0.000 1.186 56 A CA 1.848 53.889 52.037 0.008 0.000 0.624 56 A CB -1.033 17.966 19.000 -0.002 0.000 0.822 56 A HN 0.729 nan 8.150 nan 0.000 0.444 57 N N 0.046 118.766 118.700 0.034 0.000 2.149 57 N HA -0.103 4.637 4.740 0.000 0.000 0.188 57 N C 1.921 177.530 175.510 0.166 0.000 1.019 57 N CA 0.945 54.047 53.050 0.087 0.000 0.857 57 N CB -0.253 38.270 38.487 0.060 0.000 0.997 57 N HN 0.525 nan 8.380 nan 0.000 0.426 58 A N 0.726 123.590 122.820 0.073 0.000 1.972 58 A HA -0.060 4.260 4.320 0.000 0.000 0.219 58 A C 2.323 179.973 177.584 0.110 0.000 1.169 58 A CA 1.113 53.190 52.037 0.066 0.000 0.635 58 A CB -0.381 18.620 19.000 0.003 0.000 0.810 58 A HN 0.080 nan 8.150 nan 0.000 0.446 59 V N 0.260 120.218 119.914 0.073 0.000 2.326 59 V HA -0.107 4.013 4.120 0.000 0.000 0.237 59 V C 1.676 177.797 176.094 0.045 0.000 1.044 59 V CA 1.646 63.977 62.300 0.052 0.000 1.035 59 V CB -0.938 30.902 31.823 0.028 0.000 0.675 59 V HN 0.472 nan 8.190 nan 0.000 0.470 60 N N 1.093 119.812 118.700 0.032 0.000 2.635 60 N HA -0.072 4.668 4.740 0.000 0.000 0.191 60 N C 0.620 176.121 175.510 -0.014 0.000 1.155 60 N CA 0.889 53.944 53.050 0.009 0.000 0.927 60 N CB -0.343 38.147 38.487 0.005 0.000 0.976 60 N HN 0.639 nan 8.380 nan 0.000 0.448 61 N N -2.542 116.151 118.700 -0.011 0.000 1.938 61 N HA 0.120 4.860 4.740 0.000 0.000 0.225 61 N C -0.439 174.810 175.510 -0.435 0.000 1.400 61 N CA -0.073 52.877 53.050 -0.168 0.000 0.772 61 N CB 0.571 38.973 38.487 -0.142 0.000 1.124 61 N HN 0.156 nan 8.380 nan 0.000 0.513 62 H N -0.355 118.714 119.070 -0.002 0.000 3.233 62 H HA 0.104 4.660 4.556 0.000 0.000 0.252 62 H C -0.613 174.716 175.328 0.003 0.000 1.175 62 H CA -0.192 55.857 56.048 0.001 0.000 1.018 62 H CB 0.189 29.952 29.762 0.001 0.000 2.006 62 H HN 0.215 nan 8.280 nan 0.000 0.714 63 D N -0.560 119.881 120.400 0.068 0.000 3.018 63 D HA -0.281 4.359 4.640 0.000 0.000 0.224 63 D C -0.376 175.954 176.300 0.051 0.000 1.185 63 D CA 0.862 54.888 54.000 0.043 0.000 0.858 63 D CB -1.648 39.167 40.800 0.025 0.000 1.112 63 D HN 0.361 nan 8.370 nan 0.000 0.415 64 M N 0.057 119.699 119.600 0.071 0.000 2.250 64 M HA 0.342 4.822 4.480 0.000 0.000 0.344 64 M C 0.380 176.703 176.300 0.038 0.000 1.150 64 M CA -0.479 54.853 55.300 0.054 0.000 1.147 64 M CB 1.184 33.819 32.600 0.058 0.000 1.498 64 M HN 0.045 nan 8.290 nan 0.000 0.461 65 L N 1.764 123.004 121.223 0.028 0.000 2.312 65 L HA 0.183 4.523 4.340 0.000 0.000 0.281 65 L C 1.402 178.286 176.870 0.024 0.000 1.070 65 L CA -0.143 54.709 54.840 0.020 0.000 0.805 65 L CB 1.123 43.187 42.059 0.009 0.000 1.174 65 L HN 0.832 nan 8.230 nan 0.000 0.434 66 E N 1.348 121.560 120.200 0.020 0.000 2.153 66 E HA -0.207 4.143 4.350 0.000 0.000 0.194 66 E C 0.453 177.068 176.600 0.025 0.000 0.988 66 E CA 1.287 57.699 56.400 0.021 0.000 0.811 66 E CB 0.353 30.061 29.700 0.014 0.000 0.746 66 E HN 0.652 nan 8.360 nan 0.000 0.466 67 D N -0.269 120.143 120.400 0.019 0.000 2.319 67 D HA -0.031 4.609 4.640 0.000 0.000 0.230 67 D C 0.995 177.307 176.300 0.021 0.000 1.094 67 D CA 0.417 54.429 54.000 0.019 0.000 0.856 67 D CB 0.190 40.997 40.800 0.010 0.000 0.915 67 D HN 0.381 nan 8.370 nan 0.000 0.517 68 R N -0.430 120.088 120.500 0.029 0.000 2.519 68 R HA 0.141 4.481 4.340 0.000 0.000 0.375 68 R C -0.211 176.130 176.300 0.068 0.000 0.926 68 R CA -0.343 55.772 56.100 0.026 0.000 1.166 68 R CB -0.353 29.941 30.300 -0.010 0.000 1.626 68 R HN -0.077 nan 8.270 nan 0.000 0.529 69 L N -0.594 120.689 121.223 0.100 0.000 2.332 69 L HA 0.731 5.072 4.340 0.000 0.000 0.269 69 L C -0.121 176.907 176.870 0.264 0.000 1.016 69 L CA -1.480 53.469 54.840 0.182 0.000 0.809 69 L CB 0.327 42.452 42.059 0.111 0.000 1.280 69 L HN 0.171 nan 8.230 nan 0.000 0.447 70 Y N -2.036 118.271 120.300 0.012 0.000 2.974 70 Y HA 0.842 5.392 4.550 0.000 0.000 0.310 70 Y C -1.007 174.897 175.900 0.006 0.000 1.551 70 Y CA -1.675 56.433 58.100 0.013 0.000 1.084 70 Y CB 1.330 39.803 38.460 0.022 0.000 1.446 70 Y HN 0.229 nan 8.280 nan 0.000 0.472 71 V N 2.858 122.577 119.914 -0.325 0.000 2.258 71 V HA 0.148 4.268 4.120 0.000 0.000 0.258 71 V C 1.009 176.703 176.094 -0.668 0.000 1.121 71 V CA -0.276 61.785 62.300 -0.398 0.000 0.942 71 V CB 0.055 31.793 31.823 -0.141 0.000 1.170 71 V HN 0.803 nan 8.190 nan 0.000 0.487 72 K N 4.023 123.862 120.400 -0.935 0.000 2.089 72 K HA -0.057 4.263 4.320 0.000 0.000 0.210 72 K C 0.578 177.045 176.600 -0.221 0.000 1.048 72 K CA 1.906 57.822 56.287 -0.618 0.000 0.926 72 K CB 0.069 32.360 32.500 -0.348 0.000 0.714 72 K HN 0.824 nan 8.250 nan 0.000 0.448 73 A N -2.165 120.559 122.820 -0.159 0.000 2.544 73 A HA 0.733 5.053 4.320 0.000 0.000 0.291 73 A C -1.653 175.930 177.584 -0.001 0.000 1.055 73 A CA -0.541 51.481 52.037 -0.025 0.000 0.651 73 A CB 0.618 19.643 19.000 0.041 0.000 1.296 73 A HN 0.579 nan 8.150 nan 0.000 0.431 74 A N -0.395 122.477 122.820 0.087 0.000 2.583 74 A HA 0.912 5.232 4.320 0.000 0.000 0.292 74 A C -1.372 176.312 177.584 0.166 0.000 1.045 74 A CA 0.131 52.179 52.037 0.018 0.000 0.672 74 A CB 0.826 19.796 19.000 -0.050 0.000 1.283 74 A HN 2.540 nan 8.150 nan 0.000 0.419 75 Y N -2.146 118.148 120.300 -0.009 0.000 2.598 75 Y HA 0.618 5.168 4.550 0.000 0.000 0.333 75 Y C -1.400 174.507 175.900 0.012 0.000 1.196 75 Y CA -1.058 57.043 58.100 0.001 0.000 1.145 75 Y CB 0.474 38.934 38.460 -0.001 0.000 1.349 75 Y HN 1.289 nan 8.280 nan 0.000 0.469 76 V N 2.669 122.667 119.914 0.141 0.000 2.612 76 V HA 0.609 4.729 4.120 0.000 0.000 0.301 76 V C -1.099 175.096 176.094 0.168 0.000 1.046 76 V CA -0.158 62.194 62.300 0.087 0.000 0.946 76 V CB 1.626 33.474 31.823 0.041 0.000 1.003 76 V HN 0.898 nan 8.190 nan 0.000 0.459 77 D N 3.237 123.730 120.400 0.154 0.000 2.342 77 D HA 0.302 4.942 4.640 0.000 0.000 0.243 77 D C -0.766 175.529 176.300 -0.009 0.000 1.019 77 D CA -0.288 53.795 54.000 0.139 0.000 0.864 77 D CB 2.180 43.126 40.800 0.243 0.000 1.315 77 D HN 0.758 nan 8.370 nan 0.000 0.468 78 E N 1.048 121.212 120.200 -0.059 0.000 2.129 78 E HA 0.417 4.767 4.350 0.000 0.000 0.283 78 E C 0.194 176.619 176.600 -0.291 0.000 1.080 78 E CA -0.517 55.789 56.400 -0.157 0.000 0.867 78 E CB 0.531 30.172 29.700 -0.097 0.000 1.056 78 E HN 0.493 nan 8.360 nan 0.000 0.404 79 G N 4.871 113.343 108.800 -0.547 0.000 2.535 79 G HA2 0.261 4.221 3.960 0.000 0.000 0.282 79 G HA3 0.261 4.221 3.960 0.000 0.000 0.282 79 G C -2.089 172.592 174.900 -0.365 0.000 1.350 79 G CA -0.946 43.740 45.100 -0.690 0.000 1.039 79 G HN 0.500 nan 8.290 nan 0.000 0.509 80 P HA 0.330 nan 4.420 nan 0.000 0.273 80 P C -0.662 176.533 177.300 -0.175 0.000 1.258 80 P CA 0.094 63.074 63.100 -0.200 0.000 0.802 80 P CB 0.564 32.155 31.700 -0.182 0.000 1.040 81 A N 0.234 122.986 122.820 -0.114 0.000 2.374 81 A HA 0.513 4.833 4.320 0.000 0.000 0.305 81 A C -0.975 176.573 177.584 -0.061 0.000 1.053 81 A CA -0.599 51.384 52.037 -0.090 0.000 0.726 81 A CB 0.589 19.544 19.000 -0.075 0.000 1.229 81 A HN 0.308 nan 8.150 nan 0.000 0.431 82 L N 2.944 124.136 121.223 -0.052 0.000 2.385 82 L HA 0.220 4.560 4.340 0.000 0.000 0.285 82 L C 0.461 177.315 176.870 -0.025 0.000 1.125 82 L CA 0.604 55.426 54.840 -0.031 0.000 0.890 82 L CB -0.214 41.831 42.059 -0.022 0.000 1.251 82 L HN 0.568 nan 8.230 nan 0.000 0.445 83 K N 4.325 124.712 120.400 -0.022 0.000 2.368 83 K HA 0.409 4.729 4.320 0.000 0.000 0.282 83 K C -0.082 176.511 176.600 -0.012 0.000 1.035 83 K CA -0.416 55.860 56.287 -0.018 0.000 0.973 83 K CB 0.852 33.342 32.500 -0.016 0.000 0.957 83 K HN 0.344 nan 8.250 nan 0.000 0.474 84 R N 1.162 121.655 120.500 -0.011 0.000 2.837 84 R HA 0.313 4.653 4.340 0.000 0.000 0.271 84 R C -0.083 176.212 176.300 -0.007 0.000 0.993 84 R CA -0.875 55.220 56.100 -0.008 0.000 0.931 84 R CB 1.487 31.783 30.300 -0.008 0.000 1.206 84 R HN 0.539 nan 8.270 nan 0.000 0.474 85 V N -0.296 119.615 119.914 -0.005 0.000 3.489 85 V HA 0.613 4.733 4.120 0.000 0.000 0.297 85 V C -0.327 175.765 176.094 -0.005 0.000 1.071 85 V CA -0.549 61.748 62.300 -0.005 0.000 1.074 85 V CB 0.837 32.658 31.823 -0.003 0.000 1.188 85 V HN 0.603 nan 8.190 nan 0.000 0.458 86 L N 1.129 122.350 121.223 -0.004 0.000 2.849 86 L HA 0.595 4.935 4.340 0.000 0.000 0.256 86 L C -2.950 173.918 176.870 -0.003 0.000 0.951 86 L CA -1.102 53.735 54.840 -0.004 0.000 1.003 86 L CB 1.411 43.467 42.059 -0.005 0.000 1.408 86 L HN 0.608 nan 8.230 nan 0.000 0.463 87 P HA 0.339 nan 4.420 nan 0.000 0.261 87 P C -0.906 176.392 177.300 -0.002 0.000 1.203 87 P CA 0.096 63.194 63.100 -0.002 0.000 0.767 87 P CB 0.535 32.234 31.700 -0.002 0.000 0.785 88 R N 2.960 123.458 120.500 -0.002 0.000 2.873 88 R HA 0.755 5.095 4.340 0.000 0.000 0.264 88 R C -0.472 175.827 176.300 -0.002 0.000 1.026 88 R CA -1.084 55.015 56.100 -0.002 0.000 1.002 88 R CB 0.973 31.271 30.300 -0.003 0.000 1.174 88 R HN 0.439 nan 8.270 nan 0.000 0.488 89 A N 1.753 124.572 122.820 -0.002 0.000 2.555 89 A HA 0.155 4.475 4.320 0.000 0.000 0.233 89 A C -0.071 177.512 177.584 -0.002 0.000 1.060 89 A CA 0.604 52.640 52.037 -0.002 0.000 0.759 89 A CB -0.106 18.893 19.000 -0.001 0.000 0.995 89 A HN 0.876 nan 8.150 nan 0.000 0.506 90 R N 0.452 120.951 120.500 -0.001 0.000 3.953 90 R HA -0.258 4.082 4.340 0.000 0.000 0.340 90 R C 1.139 177.438 176.300 -0.001 0.000 1.195 90 R CA 1.183 57.282 56.100 -0.001 0.000 0.929 90 R CB -2.179 28.120 30.300 -0.001 0.000 1.402 90 R HN 2.495 nan 8.270 nan 0.000 0.540 91 G N 0.152 108.951 108.800 -0.001 0.000 2.176 91 G HA2 -0.359 3.601 3.960 0.000 0.000 0.253 91 G HA3 -0.359 3.601 3.960 0.000 0.000 0.253 91 G C 0.125 175.024 174.900 -0.002 0.000 0.979 91 G CA 0.322 45.421 45.100 -0.002 0.000 0.641 91 G HN 0.379 nan 8.290 nan 0.000 0.530 92 R N 0.407 120.906 120.500 -0.002 0.000 2.570 92 R HA 0.471 4.811 4.340 0.000 0.000 0.277 92 R C 0.448 176.746 176.300 -0.003 0.000 1.039 92 R CA 0.711 56.810 56.100 -0.002 0.000 1.065 92 R CB 0.685 30.983 30.300 -0.003 0.000 0.964 92 R HN 0.631 nan 8.270 nan 0.000 0.428 93 A N 3.819 126.637 122.820 -0.003 0.000 2.399 93 A HA 0.214 4.535 4.320 0.000 0.000 0.327 93 A C -1.070 176.512 177.584 -0.004 0.000 1.367 93 A CA -0.967 51.068 52.037 -0.003 0.000 0.842 93 A CB 0.382 19.380 19.000 -0.003 0.000 1.142 93 A HN 0.594 nan 8.150 nan 0.000 0.495 94 D N 2.655 123.052 120.400 -0.005 0.000 2.225 94 D HA 0.368 5.008 4.640 0.000 0.000 0.248 94 D C 0.605 176.901 176.300 -0.007 0.000 1.096 94 D CA 0.061 54.058 54.000 -0.006 0.000 0.863 94 D CB 1.562 42.358 40.800 -0.006 0.000 1.156 94 D HN 0.645 nan 8.370 nan 0.000 0.450 95 I N -0.980 119.586 120.570 -0.008 0.000 2.441 95 I HA 0.397 4.567 4.170 0.000 0.000 0.287 95 I C -0.268 175.842 176.117 -0.011 0.000 1.049 95 I CA -0.661 60.633 61.300 -0.009 0.000 1.381 95 I CB 0.677 38.671 38.000 -0.010 0.000 1.409 95 I HN 0.099 nan 8.210 nan 0.000 0.523 96 I N 5.640 126.203 120.570 -0.012 0.000 2.525 96 I HA 0.366 4.536 4.170 0.000 0.000 0.301 96 I C -0.264 175.842 176.117 -0.018 0.000 0.992 96 I CA -0.458 60.834 61.300 -0.014 0.000 1.162 96 I CB 1.402 39.395 38.000 -0.012 0.000 1.332 96 I HN 0.605 nan 8.210 nan 0.000 0.458 97 K N 6.330 126.716 120.400 -0.023 0.000 2.478 97 K HA 0.322 4.642 4.320 0.000 0.000 0.236 97 K C -0.794 175.784 176.600 -0.036 0.000 1.021 97 K CA -0.463 55.806 56.287 -0.030 0.000 1.010 97 K CB 0.573 33.054 32.500 -0.032 0.000 1.331 97 K HN 0.412 nan 8.250 nan 0.000 0.470 98 K N 4.020 124.398 120.400 -0.035 0.000 2.167 98 K HA 0.110 4.430 4.320 0.000 0.000 0.275 98 K C 0.033 176.597 176.600 -0.060 0.000 1.103 98 K CA 0.005 56.267 56.287 -0.042 0.000 0.963 98 K CB 0.469 32.949 32.500 -0.032 0.000 1.243 98 K HN 0.297 nan 8.250 nan 0.000 0.407 99 R N 0.532 120.989 120.500 -0.071 0.000 2.738 99 R HA 0.168 4.508 4.340 0.000 0.000 0.275 99 R C 0.665 176.892 176.300 -0.122 0.000 1.121 99 R CA -0.056 55.986 56.100 -0.097 0.000 1.207 99 R CB 0.477 30.721 30.300 -0.093 0.000 1.141 99 R HN 0.320 nan 8.270 nan 0.000 0.571 100 T N -0.921 113.533 114.554 -0.166 0.000 2.901 100 T HA 0.446 4.796 4.350 0.000 0.000 0.293 100 T C -0.793 173.769 174.700 -0.230 0.000 1.084 100 T CA -0.555 61.428 62.100 -0.194 0.000 1.008 100 T CB 1.590 70.321 68.868 -0.229 0.000 1.170 100 T HN 0.509 nan 8.240 nan 0.000 0.509 101 S N 0.313 115.897 115.700 -0.193 0.000 2.726 101 S HA 0.558 5.028 4.470 0.000 0.000 0.308 101 S C -0.960 173.623 174.600 -0.029 0.000 1.115 101 S CA -0.679 57.436 58.200 -0.141 0.000 0.965 101 S CB 1.033 64.171 63.200 -0.103 0.000 1.145 101 S HN 0.809 nan 8.310 nan 0.000 0.532 102 H N 0.174 119.216 119.070 -0.046 0.000 2.695 102 H HA 0.284 4.840 4.556 0.000 0.000 0.222 102 H C -1.133 174.165 175.328 -0.050 0.000 1.412 102 H CA -0.553 55.479 56.048 -0.026 0.000 1.347 102 H CB 0.120 29.876 29.762 -0.010 0.000 1.858 102 H HN 0.283 nan 8.280 nan 0.000 0.519 103 I N 2.043 122.645 120.570 0.054 0.000 2.741 103 I HA -0.065 4.106 4.170 0.000 0.000 0.288 103 I C 0.683 176.720 176.117 -0.133 0.000 1.192 103 I CA 1.077 62.355 61.300 -0.037 0.000 1.426 103 I CB 0.490 38.487 38.000 -0.005 0.000 1.367 103 I HN 0.282 nan 8.210 nan 0.000 0.563 104 T N 5.979 120.348 114.554 -0.309 0.000 2.824 104 T HA 0.667 5.017 4.350 0.000 0.000 0.282 104 T C -0.541 173.927 174.700 -0.386 0.000 0.993 104 T CA -0.558 61.280 62.100 -0.436 0.000 0.967 104 T CB 1.493 69.856 68.868 -0.842 0.000 0.960 104 T HN 0.221 nan 8.240 nan 0.000 0.441 105 V N 5.038 124.808 119.914 -0.240 0.000 2.525 105 V HA 0.553 4.673 4.120 0.000 0.000 0.299 105 V C -0.286 175.720 176.094 -0.146 0.000 1.034 105 V CA -1.004 61.193 62.300 -0.172 0.000 0.863 105 V CB 1.431 33.182 31.823 -0.119 0.000 0.999 105 V HN 0.897 nan 8.190 nan 0.000 0.423 106 I N 2.991 123.481 120.570 -0.134 0.000 2.389 106 I HA 0.688 4.858 4.170 0.000 0.000 0.288 106 I C -0.872 175.148 176.117 -0.162 0.000 0.999 106 I CA -0.545 60.680 61.300 -0.126 0.000 1.129 106 I CB 1.423 39.370 38.000 -0.088 0.000 1.288 106 I HN 0.301 nan 8.210 nan 0.000 0.444 107 L N 5.646 126.776 121.223 -0.156 0.000 2.642 107 L HA 0.939 5.279 4.340 0.000 0.000 0.229 107 L C 0.785 177.548 176.870 -0.179 0.000 1.179 107 L CA -0.031 54.702 54.840 -0.178 0.000 0.834 107 L CB 1.011 43.011 42.059 -0.097 0.000 1.515 107 L HN 0.942 nan 8.230 nan 0.000 0.512 108 G N -1.217 107.518 108.800 -0.108 0.000 2.556 108 G HA2 0.369 4.329 3.960 0.000 0.000 0.294 108 G HA3 0.369 4.329 3.960 0.000 0.000 0.294 108 G C -1.553 173.505 174.900 0.263 0.000 1.516 108 G CA -0.712 44.412 45.100 0.039 0.000 0.824 108 G HN 0.245 nan 8.290 nan 0.000 0.535 109 E N 0.703 121.020 120.200 0.195 0.000 2.392 109 E HA 0.150 4.500 4.350 0.000 0.000 0.264 109 E C 0.699 177.402 176.600 0.173 0.000 1.024 109 E CA -0.280 56.214 56.400 0.156 0.000 0.903 109 E CB 2.176 31.924 29.700 0.080 0.000 0.963 109 E HN 0.478 nan 8.360 nan 0.000 0.432 110 K N 2.707 123.140 120.400 0.056 0.000 2.011 110 K HA -0.067 4.253 4.320 0.000 0.000 0.216 110 K C 1.227 177.844 176.600 0.029 0.000 1.026 110 K CA 1.305 57.546 56.287 -0.078 0.000 0.987 110 K CB -0.102 32.392 32.500 -0.010 0.000 0.907 110 K HN 0.747 nan 8.250 nan 0.000 0.448 111 H N -3.049 115.968 119.070 -0.088 0.000 4.163 111 H HA 0.664 5.220 4.556 0.000 0.000 0.404 111 H C -0.076 175.234 175.328 -0.031 0.000 1.538 111 H CA -0.490 55.523 56.048 -0.058 0.000 1.059 111 H CB 0.476 30.196 29.762 -0.071 0.000 1.175 111 H HN 0.447 nan 8.280 nan 0.000 0.763 112 G N 0.000 108.707 108.800 -0.155 0.000 5.446 112 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 112 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 112 G CA 0.000 44.999 45.100 -0.168 0.000 0.502 112 G HN 0.000 nan 8.290 nan 0.000 0.925