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 1yjm_1_C DATA FIRST_RESID 7 DATA SEQUENCE RGRLWLQSPT GGPPPIFLPS DGQALVLGRG PLTQVTDRKC SRNQVELIAD DATA SEQUENCE PESRTVAVKQ LGVNPSTVGV HELKPGLSGS LSLGDVLYLV NGLYPLTLRW DATA SEQUENCE E 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.460 176.300 0.266 0.000 0.893 7 R CA 0.000 56.263 56.100 0.271 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 G N 1.073 109.933 108.800 0.100 0.000 2.356 8 G HA2 0.681 4.641 3.960 0.000 0.000 0.281 8 G HA3 0.681 4.641 3.960 0.000 0.000 0.281 8 G C -1.470 173.079 174.900 -0.585 0.000 1.246 8 G CA 0.032 44.850 45.100 -0.471 0.000 0.889 8 G HN 1.225 nan 8.290 nan 0.000 0.486 9 R N -1.087 118.890 120.500 -0.870 0.000 2.707 9 R HA 0.748 5.089 4.340 0.000 0.000 0.272 9 R C -1.213 175.006 176.300 -0.136 0.000 1.011 9 R CA -0.976 54.940 56.100 -0.307 0.000 0.893 9 R CB 1.553 31.843 30.300 -0.016 0.000 1.233 9 R HN 0.427 nan 8.270 nan 0.000 0.464 10 L N 2.062 123.403 121.223 0.197 0.000 2.357 10 L HA 0.636 4.976 4.340 0.000 0.000 0.273 10 L C -0.405 176.635 176.870 0.283 0.000 1.080 10 L CA -0.418 54.587 54.840 0.275 0.000 0.803 10 L CB 0.855 43.066 42.059 0.253 0.000 1.174 10 L HN 0.654 nan 8.230 nan 0.000 0.443 11 W N 2.342 123.584 121.300 -0.096 0.000 3.025 11 W HA 0.599 5.259 4.660 0.000 0.000 0.343 11 W C -2.433 173.961 176.519 -0.208 0.000 1.246 11 W CA -1.096 56.074 57.345 -0.291 0.000 1.178 11 W CB 1.042 30.018 29.460 -0.806 0.000 1.463 11 W HN 0.191 nan 8.180 nan 0.000 0.578 12 L N 2.214 123.403 121.223 -0.057 0.000 2.325 12 L HA 0.337 4.677 4.340 0.000 0.000 0.281 12 L C 0.136 176.975 176.870 -0.052 0.000 1.004 12 L CA -0.611 54.139 54.840 -0.150 0.000 0.823 12 L CB 1.873 43.892 42.059 -0.066 0.000 1.236 12 L HN 0.476 nan 8.230 nan 0.000 0.415 13 Q N 2.072 121.735 119.800 -0.228 0.000 2.278 13 Q HA 0.395 4.735 4.340 0.000 0.000 0.257 13 Q C -0.735 175.244 176.000 -0.035 0.000 0.928 13 Q CA -0.336 55.439 55.803 -0.047 0.000 0.932 13 Q CB 1.528 30.148 28.738 -0.196 0.000 1.221 13 Q HN 0.675 nan 8.270 nan 0.000 0.434 14 S N 4.066 119.786 115.700 0.032 0.000 2.693 14 S HA 0.520 4.990 4.470 0.000 0.000 0.276 14 S C -2.266 172.346 174.600 0.020 0.000 1.192 14 S CA -1.067 57.141 58.200 0.015 0.000 0.994 14 S CB 0.900 64.122 63.200 0.035 0.000 1.012 14 S HN 0.627 nan 8.310 nan 0.000 0.550 15 P HA 0.152 nan 4.420 nan 0.000 0.271 15 P C -0.631 176.690 177.300 0.035 0.000 1.233 15 P CA -0.260 62.855 63.100 0.024 0.000 0.789 15 P CB -0.059 31.660 31.700 0.031 0.000 0.951 16 T N 1.146 115.719 114.554 0.032 0.000 2.871 16 T HA 0.310 4.660 4.350 0.000 0.000 0.296 16 T C 1.398 176.118 174.700 0.033 0.000 0.998 16 T CA 1.360 63.479 62.100 0.033 0.000 1.162 16 T CB -0.448 68.437 68.868 0.028 0.000 0.947 16 T HN 0.824 nan 8.240 nan 0.000 0.536 17 G N 2.567 111.386 108.800 0.032 0.000 2.268 17 G HA2 -0.189 3.772 3.960 0.000 0.000 0.240 17 G HA3 -0.189 3.772 3.960 0.000 0.000 0.240 17 G C 0.623 175.544 174.900 0.034 0.000 1.010 17 G CA 0.058 45.177 45.100 0.031 0.000 0.618 17 G HN 1.120 nan 8.290 nan 0.000 0.516 18 G N 0.921 109.744 108.800 0.040 0.000 2.570 18 G HA2 0.546 4.506 3.960 0.000 0.000 0.276 18 G HA3 0.546 4.506 3.960 0.000 0.000 0.276 18 G C -1.445 173.477 174.900 0.035 0.000 1.346 18 G CA -0.049 45.077 45.100 0.042 0.000 1.034 18 G HN 0.372 nan 8.290 nan 0.000 0.512 19 P HA 0.213 nan 4.420 nan 0.000 0.271 19 P C -2.222 175.100 177.300 0.037 0.000 1.233 19 P CA -0.793 62.325 63.100 0.029 0.000 0.789 19 P CB -0.189 31.526 31.700 0.025 0.000 0.951 20 P HA 0.229 nan 4.420 nan 0.000 0.273 20 P C -2.386 174.939 177.300 0.042 0.000 1.250 20 P CA -1.350 61.770 63.100 0.035 0.000 0.793 20 P CB -1.376 30.343 31.700 0.033 0.000 1.011 21 P HA 0.024 nan 4.420 nan 0.000 0.260 21 P C -0.479 176.788 177.300 -0.054 0.000 1.172 21 P CA 0.964 64.033 63.100 -0.051 0.000 0.760 21 P CB -0.092 31.332 31.700 -0.459 0.000 0.773 22 I N 4.487 125.045 120.570 -0.019 0.000 2.312 22 I HA 0.254 4.425 4.170 0.000 0.000 0.290 22 I C 0.153 176.260 176.117 -0.017 0.000 1.008 22 I CA -0.575 60.746 61.300 0.034 0.000 1.226 22 I CB 0.258 38.288 38.000 0.050 0.000 1.371 22 I HN 0.171 nan 8.210 nan 0.000 0.468 23 F N 6.293 126.307 119.950 0.107 0.000 2.385 23 F HA 0.445 4.972 4.527 0.000 0.000 0.336 23 F C 0.252 176.103 175.800 0.085 0.000 1.100 23 F CA -0.469 57.599 58.000 0.114 0.000 1.116 23 F CB 0.913 39.930 39.000 0.029 0.000 1.166 23 F HN 0.168 nan 8.300 nan 0.000 0.511 24 L N 4.300 125.675 121.223 0.254 0.000 2.307 24 L HA 0.442 4.783 4.340 0.000 0.000 0.282 24 L C -2.198 174.762 176.870 0.150 0.000 1.051 24 L CA -2.151 52.786 54.840 0.162 0.000 0.804 24 L CB 0.706 42.841 42.059 0.127 0.000 1.197 24 L HN 0.355 nan 8.230 nan 0.000 0.431 25 P HA -0.012 nan 4.420 nan 0.000 0.264 25 P C 0.296 177.646 177.300 0.084 0.000 1.193 25 P CA 0.008 63.156 63.100 0.081 0.000 0.763 25 P CB 0.673 32.409 31.700 0.060 0.000 0.810 26 S N 0.205 115.951 115.700 0.077 0.000 2.575 26 S HA -0.011 4.459 4.470 0.000 0.000 0.215 26 S C 0.663 175.304 174.600 0.069 0.000 0.966 26 S CA 0.014 58.266 58.200 0.085 0.000 0.911 26 S CB -0.462 62.788 63.200 0.082 0.000 0.780 26 S HN 0.471 nan 8.310 nan 0.000 0.514 27 D N 0.008 120.440 120.400 0.053 0.000 2.501 27 D HA 0.322 4.962 4.640 0.000 0.000 0.226 27 D C 1.259 177.583 176.300 0.039 0.000 1.198 27 D CA 0.135 54.161 54.000 0.042 0.000 0.830 27 D CB -0.355 40.464 40.800 0.031 0.000 1.014 27 D HN 0.399 nan 8.370 nan 0.000 0.496 28 G N 0.143 108.971 108.800 0.046 0.000 2.184 28 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 28 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 28 G C 0.177 175.099 174.900 0.035 0.000 0.975 28 G CA -0.095 45.029 45.100 0.040 0.000 0.642 28 G HN 0.386 nan 8.290 nan 0.000 0.536 29 Q N 0.475 120.297 119.800 0.036 0.000 2.332 29 Q HA 0.559 4.900 4.340 0.000 0.000 0.263 29 Q C 0.721 176.742 176.000 0.035 0.000 0.979 29 Q CA 0.590 56.412 55.803 0.032 0.000 0.885 29 Q CB 1.286 30.042 28.738 0.029 0.000 1.218 29 Q HN 0.802 nan 8.270 nan 0.000 0.405 30 A N 2.860 125.698 122.820 0.030 0.000 2.425 30 A HA 0.354 4.674 4.320 0.000 0.000 0.249 30 A C -0.550 177.053 177.584 0.032 0.000 1.084 30 A CA -0.365 51.690 52.037 0.030 0.000 0.781 30 A CB 0.265 19.280 19.000 0.025 0.000 1.019 30 A HN 0.540 nan 8.150 nan 0.000 0.490 31 L N 3.537 124.781 121.223 0.035 0.000 2.343 31 L HA 0.535 4.875 4.340 0.000 0.000 0.278 31 L C -0.753 176.135 176.870 0.030 0.000 0.996 31 L CA -0.207 54.654 54.840 0.036 0.000 0.831 31 L CB 1.677 43.763 42.059 0.046 0.000 1.232 31 L HN 0.383 nan 8.230 nan 0.000 0.413 32 V N 6.688 126.617 119.914 0.025 0.000 2.385 32 V HA 0.387 4.507 4.120 0.000 0.000 0.269 32 V C 0.291 176.397 176.094 0.020 0.000 1.043 32 V CA -0.307 62.006 62.300 0.022 0.000 0.906 32 V CB 0.995 32.829 31.823 0.018 0.000 0.995 32 V HN 0.618 nan 8.190 nan 0.000 0.467 33 L N 4.494 125.729 121.223 0.020 0.000 2.330 33 L HA 1.012 5.352 4.340 0.000 0.000 0.271 33 L C 0.690 177.569 176.870 0.014 0.000 1.013 33 L CA -0.126 54.724 54.840 0.017 0.000 0.816 33 L CB 2.017 44.087 42.059 0.019 0.000 1.287 33 L HN 0.829 nan 8.230 nan 0.000 0.435 34 G N 0.747 109.550 108.800 0.004 0.000 2.392 34 G HA2 0.143 4.103 3.960 0.000 0.000 0.260 34 G HA3 0.143 4.103 3.960 0.000 0.000 0.260 34 G C -1.617 173.265 174.900 -0.029 0.000 1.226 34 G CA -0.971 44.127 45.100 -0.003 0.000 0.913 34 G HN 0.522 nan 8.290 nan 0.000 0.483 35 R N 0.353 120.831 120.500 -0.038 0.000 2.458 35 R HA 0.508 4.848 4.340 0.000 0.000 0.303 35 R C 0.352 176.626 176.300 -0.043 0.000 1.013 35 R CA 1.260 57.323 56.100 -0.062 0.000 1.026 35 R CB -0.244 30.024 30.300 -0.052 0.000 0.948 35 R HN 1.698 nan 8.270 nan 0.000 0.417 36 G N 4.216 112.985 108.800 -0.051 0.000 2.316 36 G HA2 0.097 4.057 3.960 0.000 0.000 0.296 36 G HA3 0.097 4.057 3.960 0.000 0.000 0.296 36 G C -2.685 172.196 174.900 -0.031 0.000 1.399 36 G CA -0.799 44.282 45.100 -0.032 0.000 0.833 36 G HN 0.397 nan 8.290 nan 0.000 0.565 37 P HA 0.020 nan 4.420 nan 0.000 0.225 37 P C 1.960 179.257 177.300 -0.006 0.000 1.156 37 P CA 0.381 63.473 63.100 -0.013 0.000 0.787 37 P CB 0.367 32.063 31.700 -0.007 0.000 0.802 38 L N 1.036 122.258 121.223 -0.001 0.000 2.093 38 L HA -0.063 4.278 4.340 0.000 0.000 0.208 38 L C 2.175 179.050 176.870 0.007 0.000 1.085 38 L CA 2.601 57.447 54.840 0.010 0.000 0.755 38 L CB -1.609 40.460 42.059 0.017 0.000 0.904 38 L HN 0.061 nan 8.230 nan 0.000 0.435 39 T N -4.693 109.856 114.554 -0.009 0.000 3.065 39 T HA 0.026 4.376 4.350 0.000 0.000 0.252 39 T C 0.947 175.626 174.700 -0.036 0.000 1.099 39 T CA 0.380 62.469 62.100 -0.018 0.000 1.063 39 T CB -0.155 68.694 68.868 -0.033 0.000 0.948 39 T HN 0.506 nan 8.240 nan 0.000 0.506 40 Q N 0.006 119.782 119.800 -0.040 0.000 2.480 40 Q HA -0.125 4.216 4.340 0.000 0.000 0.265 40 Q C -0.797 175.143 176.000 -0.099 0.000 1.072 40 Q CA 0.253 56.027 55.803 -0.047 0.000 1.018 40 Q CB -2.279 26.447 28.738 -0.020 0.000 1.433 40 Q HN 0.517 nan 8.270 nan 0.000 0.513 41 V N 1.159 120.979 119.914 -0.158 0.000 2.383 41 V HA 0.187 4.307 4.120 0.000 0.000 0.275 41 V C 1.319 177.284 176.094 -0.214 0.000 1.036 41 V CA 0.727 62.842 62.300 -0.308 0.000 0.889 41 V CB 1.408 32.968 31.823 -0.439 0.000 0.985 41 V HN 0.426 nan 8.190 nan 0.000 0.459 42 T N -0.883 113.556 114.554 -0.193 0.000 3.085 42 T HA 0.113 4.463 4.350 0.000 0.000 0.264 42 T C 0.358 175.006 174.700 -0.086 0.000 1.019 42 T CA -0.361 61.677 62.100 -0.104 0.000 0.910 42 T CB -0.045 68.788 68.868 -0.058 0.000 1.059 42 T HN 0.519 nan 8.240 nan 0.000 0.542 43 D N 1.960 122.278 120.400 -0.138 0.000 2.382 43 D HA 0.145 4.785 4.640 0.000 0.000 0.259 43 D C 1.148 177.442 176.300 -0.010 0.000 1.224 43 D CA -0.175 53.804 54.000 -0.035 0.000 0.894 43 D CB 0.913 41.730 40.800 0.028 0.000 1.127 43 D HN 0.235 nan 8.370 nan 0.000 0.487 44 R N 2.866 123.373 120.500 0.013 0.000 2.152 44 R HA -0.099 4.241 4.340 0.000 0.000 0.232 44 R C 1.773 178.087 176.300 0.025 0.000 1.117 44 R CA 0.897 57.005 56.100 0.012 0.000 0.981 44 R CB 0.245 30.554 30.300 0.014 0.000 0.870 44 R HN 0.439 nan 8.270 nan 0.000 0.451 45 K N -0.034 120.393 120.400 0.046 0.000 2.211 45 K HA -0.072 4.248 4.320 0.000 0.000 0.203 45 K C 0.896 177.531 176.600 0.058 0.000 1.050 45 K CA 0.471 56.791 56.287 0.055 0.000 0.945 45 K CB -0.108 32.437 32.500 0.075 0.000 0.732 45 K HN 0.100 nan 8.250 nan 0.000 0.451 46 C N 2.485 121.820 119.300 0.058 0.000 2.482 46 C HA 0.200 4.661 4.460 0.000 0.000 0.378 46 C C 0.932 175.932 174.990 0.017 0.000 1.284 46 C CA -0.671 58.373 59.018 0.045 0.000 1.826 46 C CB -0.483 27.267 27.740 0.016 0.000 2.473 46 C HN 0.313 nan 8.230 nan 0.000 0.562 47 S N 4.184 119.897 115.700 0.022 0.000 2.579 47 S HA 0.187 4.657 4.470 0.000 0.000 0.275 47 S C 1.408 176.011 174.600 0.005 0.000 1.345 47 S CA -0.098 58.110 58.200 0.013 0.000 1.031 47 S CB 0.479 63.690 63.200 0.018 0.000 0.892 47 S HN 0.889 nan 8.310 nan 0.000 0.529 48 R N 2.335 122.836 120.500 0.001 0.000 2.115 48 R HA -0.010 4.330 4.340 0.000 0.000 0.230 48 R C 0.112 176.414 176.300 0.004 0.000 1.111 48 R CA 1.298 57.398 56.100 -0.002 0.000 0.976 48 R CB -0.241 30.058 30.300 -0.002 0.000 0.870 48 R HN 0.629 nan 8.270 nan 0.000 0.445 49 N N 0.823 119.528 118.700 0.009 0.000 3.044 49 N HA 0.056 4.796 4.740 0.000 0.000 0.254 49 N C 0.218 175.738 175.510 0.017 0.000 1.253 49 N CA -0.294 52.763 53.050 0.012 0.000 0.944 49 N CB 1.197 39.691 38.487 0.011 0.000 1.217 49 N HN -0.003 nan 8.380 nan 0.000 0.498 50 Q N 0.158 119.970 119.800 0.020 0.000 2.084 50 Q HA 0.102 4.442 4.340 0.000 0.000 0.194 50 Q C 0.514 176.532 176.000 0.030 0.000 0.969 50 Q CA 1.056 56.876 55.803 0.028 0.000 0.829 50 Q CB 0.506 29.266 28.738 0.037 0.000 0.904 50 Q HN 0.449 nan 8.270 nan 0.000 0.464 51 V N -1.683 118.248 119.914 0.029 0.000 2.925 51 V HA 0.584 4.704 4.120 0.000 0.000 0.311 51 V C -0.893 175.216 176.094 0.025 0.000 1.104 51 V CA -1.061 61.257 62.300 0.029 0.000 0.954 51 V CB 2.249 34.092 31.823 0.033 0.000 1.022 51 V HN 0.139 nan 8.190 nan 0.000 0.427 52 E N 2.440 122.655 120.200 0.024 0.000 2.145 52 E HA 0.643 4.993 4.350 0.000 0.000 0.270 52 E C -1.813 174.802 176.600 0.025 0.000 0.906 52 E CA -0.794 55.620 56.400 0.023 0.000 0.761 52 E CB 1.727 31.440 29.700 0.021 0.000 1.116 52 E HN 0.707 nan 8.360 nan 0.000 0.408 53 L N 5.440 126.680 121.223 0.027 0.000 2.307 53 L HA 0.497 4.837 4.340 0.000 0.000 0.284 53 L C -0.472 176.418 176.870 0.033 0.000 1.023 53 L CA -0.328 54.529 54.840 0.029 0.000 0.810 53 L CB 1.498 43.574 42.059 0.029 0.000 1.231 53 L HN 0.578 nan 8.230 nan 0.000 0.423 54 I N 2.836 123.426 120.570 0.033 0.000 2.439 54 I HA 0.569 4.739 4.170 0.000 0.000 0.283 54 I C -0.092 176.050 176.117 0.042 0.000 1.023 54 I CA -0.608 60.714 61.300 0.037 0.000 1.100 54 I CB 1.786 39.804 38.000 0.031 0.000 1.238 54 I HN 0.682 nan 8.210 nan 0.000 0.445 55 A N 3.948 126.802 122.820 0.055 0.000 2.316 55 A HA 0.497 4.817 4.320 0.000 0.000 0.284 55 A C -0.574 177.052 177.584 0.069 0.000 1.115 55 A CA -0.215 51.864 52.037 0.069 0.000 0.812 55 A CB 0.671 19.728 19.000 0.095 0.000 1.064 55 A HN 0.681 nan 8.150 nan 0.000 0.489 56 D N 1.805 122.247 120.400 0.070 0.000 2.408 56 D HA 0.426 5.066 4.640 0.000 0.000 0.261 56 D C -2.095 174.256 176.300 0.085 0.000 1.190 56 D CA -1.792 52.246 54.000 0.063 0.000 0.910 56 D CB 1.333 42.154 40.800 0.034 0.000 1.097 56 D HN 0.076 nan 8.370 nan 0.000 0.522 57 P HA -0.128 nan 4.420 nan 0.000 0.218 57 P C 0.964 178.322 177.300 0.098 0.000 1.148 57 P CA 1.043 64.282 63.100 0.232 0.000 0.822 57 P CB 0.468 32.335 31.700 0.278 0.000 0.784 58 E N -0.336 119.893 120.200 0.048 0.000 2.047 58 E HA -0.121 4.230 4.350 0.000 0.000 0.191 58 E C 2.017 178.571 176.600 -0.076 0.000 0.987 58 E CA 1.786 58.179 56.400 -0.012 0.000 0.799 58 E CB -0.450 29.254 29.700 0.007 0.000 0.752 58 E HN 0.329 nan 8.360 nan 0.000 0.449 59 S N 0.032 115.700 115.700 -0.053 0.000 2.527 59 S HA 0.030 4.500 4.470 0.000 0.000 0.222 59 S C 0.725 175.261 174.600 -0.106 0.000 0.985 59 S CA -0.088 58.068 58.200 -0.073 0.000 0.921 59 S CB -0.001 63.175 63.200 -0.039 0.000 0.772 59 S HN 0.167 nan 8.310 nan 0.000 0.529 60 R N 1.426 121.861 120.500 -0.107 0.000 3.336 60 R HA -0.121 4.219 4.340 0.000 0.000 0.260 60 R C -0.323 175.953 176.300 -0.040 0.000 1.032 60 R CA 0.941 56.977 56.100 -0.107 0.000 0.693 60 R CB -2.777 27.336 30.300 -0.311 0.000 1.134 60 R HN 0.811 nan 8.270 nan 0.000 0.433 61 T N -4.155 110.395 114.554 -0.007 0.000 2.887 61 T HA 0.750 5.100 4.350 0.000 0.000 0.292 61 T C -0.197 174.514 174.700 0.019 0.000 1.087 61 T CA -0.883 61.215 62.100 -0.003 0.000 1.009 61 T CB 2.883 71.743 68.868 -0.014 0.000 1.203 61 T HN -0.054 nan 8.240 nan 0.000 0.518 62 V N 0.955 120.877 119.914 0.012 0.000 2.569 62 V HA 0.715 4.835 4.120 0.000 0.000 0.301 62 V C 0.276 176.380 176.094 0.016 0.000 1.044 62 V CA -1.098 61.214 62.300 0.021 0.000 0.874 62 V CB 1.275 33.108 31.823 0.017 0.000 1.002 62 V HN 1.353 nan 8.190 nan 0.000 0.424 63 A N 4.772 127.604 122.820 0.021 0.000 2.409 63 A HA 0.683 5.004 4.320 0.000 0.000 0.267 63 A C -0.357 177.240 177.584 0.022 0.000 1.127 63 A CA -0.163 51.886 52.037 0.020 0.000 0.795 63 A CB 0.484 19.497 19.000 0.021 0.000 1.061 63 A HN 0.805 nan 8.150 nan 0.000 0.502 64 V N 3.745 123.673 119.914 0.023 0.000 2.376 64 V HA 0.359 4.479 4.120 0.000 0.000 0.287 64 V C 0.024 176.134 176.094 0.026 0.000 1.015 64 V CA -0.607 61.708 62.300 0.024 0.000 0.834 64 V CB 1.306 33.144 31.823 0.025 0.000 1.001 64 V HN 0.951 nan 8.190 nan 0.000 0.428 65 K N 3.807 124.222 120.400 0.024 0.000 2.185 65 K HA 0.473 4.793 4.320 0.000 0.000 0.269 65 K C -0.200 176.415 176.600 0.024 0.000 0.987 65 K CA -0.471 55.830 56.287 0.023 0.000 0.865 65 K CB 1.509 34.020 32.500 0.019 0.000 1.090 65 K HN 0.744 nan 8.250 nan 0.000 0.450 66 Q N 4.858 124.673 119.800 0.025 0.000 2.288 66 Q HA 0.139 4.479 4.340 0.000 0.000 0.258 66 Q C -0.177 175.836 176.000 0.021 0.000 0.957 66 Q CA -0.150 55.669 55.803 0.026 0.000 0.919 66 Q CB 0.804 29.559 28.738 0.029 0.000 1.185 66 Q HN 0.826 nan 8.270 nan 0.000 0.408 67 L N 2.934 124.170 121.223 0.022 0.000 2.388 67 L HA 0.336 4.676 4.340 0.000 0.000 0.209 67 L C 1.221 178.102 176.870 0.018 0.000 1.061 67 L CA 0.174 55.025 54.840 0.018 0.000 0.834 67 L CB -0.120 41.949 42.059 0.017 0.000 1.029 67 L HN 0.686 nan 8.230 nan 0.000 0.473 68 G N 0.069 108.882 108.800 0.022 0.000 2.606 68 G HA2 0.300 4.260 3.960 0.000 0.000 0.252 68 G HA3 0.300 4.260 3.960 0.000 0.000 0.252 68 G C 1.078 175.991 174.900 0.021 0.000 1.206 68 G CA 0.179 45.292 45.100 0.022 0.000 0.861 68 G HN 0.001 nan 8.290 nan 0.000 0.561 69 V N -1.137 118.789 119.914 0.020 0.000 2.379 69 V HA -0.000 4.120 4.120 0.000 0.000 0.245 69 V C 0.824 176.930 176.094 0.020 0.000 1.044 69 V CA 0.792 63.103 62.300 0.017 0.000 1.036 69 V CB -0.815 31.017 31.823 0.015 0.000 0.664 69 V HN 0.448 nan 8.190 nan 0.000 0.453 70 N N 2.217 120.932 118.700 0.026 0.000 2.530 70 N HA 0.378 5.118 4.740 0.000 0.000 0.277 70 N C -2.747 172.784 175.510 0.036 0.000 1.168 70 N CA -1.746 51.322 53.050 0.030 0.000 0.979 70 N CB 0.487 38.997 38.487 0.038 0.000 1.141 70 N HN 0.356 nan 8.380 nan 0.000 0.459 71 P HA 0.169 nan 4.420 nan 0.000 0.281 71 P C -0.630 176.702 177.300 0.053 0.000 1.252 71 P CA -0.153 62.968 63.100 0.035 0.000 0.778 71 P CB 0.793 32.506 31.700 0.022 0.000 0.895 72 S N 1.492 117.229 115.700 0.062 0.000 2.654 72 S HA 0.519 4.989 4.470 0.000 0.000 0.283 72 S C 0.050 174.705 174.600 0.092 0.000 1.180 72 S CA -0.276 57.977 58.200 0.087 0.000 1.021 72 S CB 0.653 63.901 63.200 0.080 0.000 1.018 72 S HN 0.398 nan 8.310 nan 0.000 0.532 73 T N 1.982 116.617 114.554 0.135 0.000 2.815 73 T HA 0.385 4.735 4.350 0.000 0.000 0.289 73 T C -0.748 174.042 174.700 0.150 0.000 1.000 73 T CA -0.412 61.776 62.100 0.146 0.000 0.958 73 T CB 0.868 69.833 68.868 0.162 0.000 0.944 73 T HN 0.306 nan 8.240 nan 0.000 0.442 74 V N 4.406 124.385 119.914 0.109 0.000 2.304 74 V HA 0.594 4.714 4.120 0.000 0.000 0.269 74 V C 1.277 177.406 176.094 0.059 0.000 1.036 74 V CA 0.433 62.776 62.300 0.073 0.000 0.840 74 V CB -0.042 31.817 31.823 0.060 0.000 1.036 74 V HN 1.228 nan 8.190 nan 0.000 0.466 75 G N 4.762 113.590 108.800 0.047 0.000 2.602 75 G HA2 -0.301 3.659 3.960 0.000 0.000 0.310 75 G HA3 -0.301 3.659 3.960 0.000 0.000 0.310 75 G C 1.089 176.000 174.900 0.019 0.000 1.183 75 G CA 1.145 46.256 45.100 0.018 0.000 0.979 75 G HN 1.505 nan 8.290 nan 0.000 0.545 76 V N -1.841 118.034 119.914 -0.065 0.000 2.951 76 V HA 0.322 4.442 4.120 0.000 0.000 0.255 76 V C 1.208 177.256 176.094 -0.076 0.000 1.088 76 V CA 2.064 64.294 62.300 -0.117 0.000 1.109 76 V CB -0.641 31.034 31.823 -0.246 0.000 0.724 76 V HN 0.683 nan 8.190 nan 0.000 0.471 77 H N 0.679 119.761 119.070 0.020 0.000 2.459 77 H HA 0.555 5.111 4.556 0.000 0.000 0.332 77 H C -0.426 174.915 175.328 0.021 0.000 1.094 77 H CA -0.497 55.560 56.048 0.015 0.000 1.224 77 H CB 1.782 31.550 29.762 0.011 0.000 1.449 77 H HN 0.407 nan 8.280 nan 0.000 0.484 78 E N 4.378 124.667 120.200 0.149 0.000 2.167 78 E HA 0.204 4.554 4.350 0.000 0.000 0.284 78 E C -0.622 176.006 176.600 0.047 0.000 1.016 78 E CA -0.463 55.984 56.400 0.078 0.000 0.817 78 E CB 0.708 30.432 29.700 0.040 0.000 1.080 78 E HN 0.439 nan 8.360 nan 0.000 0.397 79 L N 3.294 124.545 121.223 0.046 0.000 2.488 79 L HA 0.493 4.834 4.340 0.000 0.000 0.249 79 L C 0.401 177.279 176.870 0.012 0.000 1.151 79 L CA -0.713 54.141 54.840 0.023 0.000 0.806 79 L CB 0.716 42.795 42.059 0.034 0.000 1.261 79 L HN 0.498 nan 8.230 nan 0.000 0.484 80 K N -0.240 120.163 120.400 0.004 0.000 2.378 80 K HA 0.451 4.771 4.320 0.000 0.000 0.244 80 K C -2.604 174.000 176.600 0.007 0.000 1.039 80 K CA -1.800 54.489 56.287 0.004 0.000 0.863 80 K CB 1.562 34.059 32.500 -0.006 0.000 1.326 80 K HN 0.204 nan 8.250 nan 0.000 0.460 81 P HA 0.022 nan 4.420 nan 0.000 0.266 81 P C 0.304 177.607 177.300 0.007 0.000 1.215 81 P CA 0.848 63.953 63.100 0.009 0.000 0.763 81 P CB 0.383 32.089 31.700 0.009 0.000 0.806 82 G N 2.328 111.133 108.800 0.009 0.000 2.213 82 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 82 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 82 G C -0.083 174.820 174.900 0.006 0.000 0.992 82 G CA -0.455 44.649 45.100 0.007 0.000 0.632 82 G HN 0.439 nan 8.290 nan 0.000 0.511 83 L N 1.188 122.414 121.223 0.005 0.000 2.379 83 L HA 0.714 5.054 4.340 0.000 0.000 0.269 83 L C 0.606 177.483 176.870 0.012 0.000 1.084 83 L CA -0.561 54.281 54.840 0.003 0.000 0.802 83 L CB 1.681 43.736 42.059 -0.007 0.000 1.175 83 L HN 0.142 nan 8.230 nan 0.000 0.448 84 S N -0.442 115.267 115.700 0.014 0.000 2.607 84 S HA 0.859 5.329 4.470 0.000 0.000 0.303 84 S C -0.140 174.482 174.600 0.037 0.000 1.086 84 S CA -0.488 57.727 58.200 0.024 0.000 0.995 84 S CB 2.036 65.248 63.200 0.020 0.000 1.084 84 S HN 0.792 nan 8.310 nan 0.000 0.507 85 G N 0.218 109.044 108.800 0.042 0.000 2.695 85 G HA2 0.613 4.573 3.960 0.000 0.000 0.290 85 G HA3 0.613 4.573 3.960 0.000 0.000 0.290 85 G C -1.574 173.348 174.900 0.037 0.000 1.410 85 G CA -0.442 44.691 45.100 0.056 0.000 0.844 85 G HN 0.611 nan 8.290 nan 0.000 0.478 86 S N -0.688 115.031 115.700 0.032 0.000 2.532 86 S HA 0.678 5.148 4.470 0.000 0.000 0.299 86 S C -0.660 173.941 174.600 0.001 0.000 1.105 86 S CA -0.619 57.590 58.200 0.014 0.000 1.018 86 S CB 0.804 64.010 63.200 0.011 0.000 1.021 86 S HN 0.483 nan 8.310 nan 0.000 0.483 87 L N 3.778 124.997 121.223 -0.007 0.000 2.295 87 L HA 0.531 4.871 4.340 0.000 0.000 0.285 87 L C 0.320 177.172 176.870 -0.030 0.000 1.035 87 L CA -0.403 54.423 54.840 -0.024 0.000 0.806 87 L CB 1.839 43.879 42.059 -0.032 0.000 1.214 87 L HN 0.560 nan 8.230 nan 0.000 0.426 88 S N 2.565 118.240 115.700 -0.041 0.000 2.747 88 S HA 0.566 5.036 4.470 0.000 0.000 0.300 88 S C -0.170 174.393 174.600 -0.063 0.000 1.121 88 S CA -0.770 57.400 58.200 -0.049 0.000 0.995 88 S CB 1.387 64.557 63.200 -0.050 0.000 1.113 88 S HN 0.359 nan 8.310 nan 0.000 0.547 89 L N 1.804 122.987 121.223 -0.067 0.000 2.513 89 L HA 0.272 4.612 4.340 0.000 0.000 0.272 89 L C 1.527 178.348 176.870 -0.081 0.000 1.187 89 L CA 0.680 55.475 54.840 -0.076 0.000 0.895 89 L CB -0.464 41.557 42.059 -0.063 0.000 1.147 89 L HN 1.115 nan 8.230 nan 0.000 0.483 90 G N 1.868 110.604 108.800 -0.107 0.000 2.217 90 G HA2 -0.225 3.736 3.960 0.000 0.000 0.246 90 G HA3 -0.225 3.736 3.960 0.000 0.000 0.246 90 G C 0.077 174.921 174.900 -0.093 0.000 0.990 90 G CA -0.224 44.816 45.100 -0.099 0.000 0.627 90 G HN 0.607 nan 8.290 nan 0.000 0.522 91 D N 0.327 120.674 120.400 -0.089 0.000 2.341 91 D HA 0.511 5.152 4.640 0.000 0.000 0.245 91 D C 0.505 176.742 176.300 -0.104 0.000 1.106 91 D CA 0.011 53.965 54.000 -0.076 0.000 0.905 91 D CB 1.840 42.604 40.800 -0.059 0.000 1.202 91 D HN 0.218 nan 8.370 nan 0.000 0.426 92 V N 2.185 122.039 119.914 -0.100 0.000 2.435 92 V HA 0.284 4.404 4.120 0.000 0.000 0.290 92 V C -0.236 175.752 176.094 -0.177 0.000 1.030 92 V CA -0.952 61.233 62.300 -0.191 0.000 0.881 92 V CB 1.599 33.265 31.823 -0.261 0.000 0.983 92 V HN 0.305 nan 8.190 nan 0.000 0.445 93 L N 5.939 127.029 121.223 -0.222 0.000 2.280 93 L HA 0.565 4.905 4.340 0.000 0.000 0.287 93 L C -1.129 175.613 176.870 -0.213 0.000 1.023 93 L CA -0.045 54.721 54.840 -0.124 0.000 0.819 93 L CB 0.732 42.752 42.059 -0.065 0.000 1.212 93 L HN 0.545 nan 8.230 nan 0.000 0.420 94 Y N 5.508 125.818 120.300 0.017 0.000 2.341 94 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 94 Y C 1.111 177.046 175.900 0.059 0.000 0.997 94 Y CA -0.373 57.744 58.100 0.029 0.000 1.149 94 Y CB 1.386 39.844 38.460 -0.004 0.000 1.171 94 Y HN 0.619 nan 8.280 nan 0.000 0.494 95 L N 2.516 123.876 121.223 0.228 0.000 2.046 95 L HA -0.041 4.299 4.340 0.000 0.000 0.208 95 L C 0.189 177.173 176.870 0.190 0.000 1.077 95 L CA 1.040 55.992 54.840 0.188 0.000 0.747 95 L CB 0.023 42.194 42.059 0.188 0.000 0.896 95 L HN 0.438 nan 8.230 nan 0.000 0.432 96 V N -0.416 119.644 119.914 0.242 0.000 3.000 96 V HA 0.246 4.366 4.120 0.000 0.000 0.300 96 V C -1.066 175.089 176.094 0.102 0.000 1.251 96 V CA -0.860 61.540 62.300 0.167 0.000 0.972 96 V CB 1.851 33.779 31.823 0.174 0.000 1.065 96 V HN 0.452 nan 8.190 nan 0.000 0.431 97 N N 3.924 122.650 118.700 0.044 0.000 2.721 97 N HA -0.190 4.550 4.740 0.000 0.000 0.249 97 N C 0.950 176.401 175.510 -0.098 0.000 1.072 97 N CA 1.998 55.037 53.050 -0.018 0.000 0.710 97 N CB -1.238 37.245 38.487 -0.006 0.000 0.993 97 N HN 1.949 nan 8.380 nan 0.000 0.547 98 G N -1.546 107.179 108.800 -0.126 0.000 2.179 98 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 98 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 98 G C -0.062 174.616 174.900 -0.370 0.000 1.010 98 G CA 0.796 45.676 45.100 -0.368 0.000 0.736 98 G HN 0.488 nan 8.290 nan 0.000 0.513 99 L N -2.032 119.109 121.223 -0.138 0.000 2.309 99 L HA 0.693 5.033 4.340 0.000 0.000 0.261 99 L C 0.520 177.319 176.870 -0.120 0.000 1.021 99 L CA -1.697 52.959 54.840 -0.307 0.000 0.823 99 L CB 1.426 42.956 42.059 -0.881 0.000 1.366 99 L HN 0.320 nan 8.230 nan 0.000 0.423 100 Y N -0.432 119.987 120.300 0.198 0.000 3.016 100 Y HA -0.149 4.401 4.550 0.000 0.000 0.152 100 Y C -2.333 173.571 175.900 0.006 0.000 1.832 100 Y CA -0.908 57.246 58.100 0.090 0.000 0.998 100 Y CB -1.807 36.692 38.460 0.064 0.000 1.507 100 Y HN 0.308 nan 8.280 nan 0.000 0.378 101 P HA 0.443 nan 4.420 nan 0.000 0.278 101 P C -0.299 176.874 177.300 -0.212 0.000 1.238 101 P CA -0.096 62.762 63.100 -0.403 0.000 0.794 101 P CB 1.776 33.162 31.700 -0.524 0.000 0.955 102 L N 1.923 122.996 121.223 -0.250 0.000 2.439 102 L HA 0.361 4.701 4.340 0.000 0.000 0.270 102 L C -0.018 176.732 176.870 -0.200 0.000 0.972 102 L CA -0.333 54.410 54.840 -0.163 0.000 0.836 102 L CB 2.258 44.258 42.059 -0.097 0.000 1.255 102 L HN 0.229 nan 8.230 nan 0.000 0.404 103 T N 3.626 118.056 114.554 -0.207 0.000 2.767 103 T HA 0.383 4.733 4.350 0.000 0.000 0.284 103 T C -0.274 174.247 174.700 -0.299 0.000 0.973 103 T CA -0.405 61.556 62.100 -0.230 0.000 0.996 103 T CB 1.531 70.269 68.868 -0.216 0.000 0.927 103 T HN 0.211 nan 8.240 nan 0.000 0.456 104 L N 5.115 126.188 121.223 -0.250 0.000 2.410 104 L HA 0.377 4.717 4.340 0.000 0.000 0.273 104 L C 0.100 176.748 176.870 -0.371 0.000 1.144 104 L CA 0.560 55.236 54.840 -0.274 0.000 0.863 104 L CB -0.054 41.915 42.059 -0.150 0.000 1.140 104 L HN 0.468 nan 8.230 nan 0.000 0.463 105 R N 4.433 124.567 120.500 -0.611 0.000 2.912 105 R HA 0.431 4.771 4.340 0.000 0.000 0.262 105 R C -1.449 174.651 176.300 -0.333 0.000 1.057 105 R CA -0.605 55.083 56.100 -0.686 0.000 0.981 105 R CB 1.645 31.014 30.300 -1.551 0.000 1.201 105 R HN 0.800 nan 8.270 nan 0.000 0.484 106 W N 2.448 123.635 121.300 -0.188 0.000 2.538 106 W HA 0.322 4.983 4.660 0.000 0.000 0.322 106 W C -0.453 176.261 176.519 0.324 0.000 1.028 106 W CA -0.400 56.996 57.345 0.084 0.000 1.228 106 W CB 1.432 30.916 29.460 0.040 0.000 1.356 106 W HN 0.658 nan 8.180 nan 0.000 0.452 107 E N 0.000 120.138 120.200 -0.103 0.000 2.725 107 E HA 0.000 4.350 4.350 0.000 0.000 0.291 107 E CA 0.000 56.325 56.400 -0.124 0.000 0.976 107 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440