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 2jju_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELQVIQPEKS VSVAAGESAT LRcAMTSLIP VGPIMWFRGA GAGRELIYNQ DATA SEQUENCE KEGHFPRVTT VXXXXXXXNL DFSISISNIT PADAGTYYcV KFRKGSPDDV DATA SEQUENCE EFKSGAGTEL SVRA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.669 176.600 0.114 0.000 1.382 3 E CA 0.000 56.466 56.400 0.110 0.000 0.976 3 E CB 0.000 29.810 29.700 0.184 0.000 0.812 4 L N 1.057 122.382 121.223 0.169 0.000 2.593 4 L HA -0.008 4.331 4.340 -0.002 0.000 0.287 4 L C -0.589 176.351 176.870 0.117 0.000 1.243 4 L CA 0.597 55.528 54.840 0.152 0.000 0.890 4 L CB 0.302 42.483 42.059 0.204 0.000 1.134 4 L HN 0.411 nan 8.230 nan 0.000 0.502 5 Q N 3.970 123.812 119.800 0.069 0.000 2.348 5 Q HA 0.475 4.814 4.340 -0.002 0.000 0.271 5 Q C -1.133 174.887 176.000 0.032 0.000 1.067 5 Q CA -0.767 55.057 55.803 0.035 0.000 0.839 5 Q CB 2.456 31.208 28.738 0.023 0.000 1.354 5 Q HN 0.511 nan 8.270 nan 0.000 0.447 6 V N 3.127 123.045 119.914 0.007 0.000 2.370 6 V HA 0.373 4.492 4.120 -0.002 0.000 0.283 6 V C -0.244 175.855 176.094 0.008 0.000 1.023 6 V CA -0.644 61.654 62.300 -0.004 0.000 0.857 6 V CB 1.359 33.154 31.823 -0.048 0.000 0.985 6 V HN 0.537 nan 8.190 nan 0.000 0.443 7 I N 4.853 125.441 120.570 0.030 0.000 2.355 7 I HA 0.436 4.605 4.170 -0.002 0.000 0.288 7 I C 0.009 176.160 176.117 0.056 0.000 0.999 7 I CA -0.409 60.916 61.300 0.041 0.000 1.163 7 I CB 1.329 39.359 38.000 0.051 0.000 1.316 7 I HN 0.673 nan 8.210 nan 0.000 0.454 8 Q N 7.841 127.674 119.800 0.054 0.000 2.462 8 Q HA 0.292 4.631 4.340 -0.002 0.000 0.247 8 Q C -1.550 174.495 176.000 0.075 0.000 1.044 8 Q CA -1.585 54.271 55.803 0.089 0.000 0.803 8 Q CB 1.997 30.789 28.738 0.091 0.000 1.190 8 Q HN 0.390 nan 8.270 nan 0.000 0.507 9 P HA -0.134 nan 4.420 nan 0.000 0.222 9 P C -0.309 177.016 177.300 0.042 0.000 1.147 9 P CA 0.997 64.128 63.100 0.051 0.000 0.790 9 P CB 0.505 32.233 31.700 0.046 0.000 0.780 10 E N -0.270 119.961 120.200 0.050 0.000 2.156 10 E HA 0.177 4.526 4.350 -0.002 0.000 0.279 10 E C 1.109 177.731 176.600 0.036 0.000 0.965 10 E CA -0.451 55.970 56.400 0.035 0.000 0.789 10 E CB 0.912 30.627 29.700 0.025 0.000 1.098 10 E HN -0.215 nan 8.360 nan 0.000 0.397 11 K N 0.762 121.177 120.400 0.025 0.000 2.228 11 K HA 0.067 4.386 4.320 -0.002 0.000 0.202 11 K C 0.197 176.807 176.600 0.016 0.000 1.051 11 K CA 0.554 56.853 56.287 0.020 0.000 0.960 11 K CB 0.121 32.632 32.500 0.018 0.000 0.743 11 K HN 0.585 nan 8.250 nan 0.000 0.458 12 S N -1.169 114.538 115.700 0.013 0.000 2.550 12 S HA 0.539 5.008 4.470 -0.002 0.000 0.270 12 S C -0.869 173.730 174.600 -0.003 0.000 1.145 12 S CA -0.990 57.215 58.200 0.008 0.000 0.852 12 S CB 2.313 65.518 63.200 0.010 0.000 1.119 12 S HN -0.201 nan 8.310 nan 0.000 0.465 13 V N 1.622 121.527 119.914 -0.014 0.000 2.577 13 V HA 0.706 4.825 4.120 -0.002 0.000 0.303 13 V C -0.153 175.923 176.094 -0.030 0.000 1.042 13 V CA -0.599 61.682 62.300 -0.032 0.000 0.872 13 V CB 1.819 33.604 31.823 -0.063 0.000 0.998 13 V HN 1.019 nan 8.190 nan 0.000 0.423 14 S N 3.976 119.661 115.700 -0.026 0.000 2.457 14 S HA 0.759 5.228 4.470 -0.002 0.000 0.289 14 S C -0.768 173.813 174.600 -0.032 0.000 1.163 14 S CA -0.361 57.826 58.200 -0.022 0.000 1.078 14 S CB 0.991 64.182 63.200 -0.014 0.000 0.987 14 S HN 0.538 nan 8.310 nan 0.000 0.482 15 V N 4.099 123.993 119.914 -0.033 0.000 2.638 15 V HA 0.690 4.809 4.120 -0.002 0.000 0.306 15 V C 0.313 176.389 176.094 -0.029 0.000 1.052 15 V CA -1.031 61.244 62.300 -0.041 0.000 0.885 15 V CB 1.434 33.220 31.823 -0.062 0.000 0.999 15 V HN 1.068 nan 8.190 nan 0.000 0.424 16 A N 3.432 126.235 122.820 -0.027 0.000 2.440 16 A HA 0.727 5.046 4.320 -0.002 0.000 0.251 16 A C 0.790 178.360 177.584 -0.022 0.000 1.089 16 A CA 0.305 52.329 52.037 -0.021 0.000 0.779 16 A CB 0.361 19.349 19.000 -0.019 0.000 1.022 16 A HN 1.600 nan 8.150 nan 0.000 0.492 17 A N 1.492 124.303 122.820 -0.015 0.000 2.546 17 A HA 0.468 4.787 4.320 -0.002 0.000 0.243 17 A C 1.617 179.191 177.584 -0.016 0.000 1.063 17 A CA 0.900 52.929 52.037 -0.013 0.000 0.757 17 A CB -0.693 18.304 19.000 -0.006 0.000 0.991 17 A HN 2.739 nan 8.150 nan 0.000 0.503 18 G N 1.357 110.146 108.800 -0.019 0.000 2.234 18 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.235 18 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.235 18 G C 0.138 175.022 174.900 -0.027 0.000 0.997 18 G CA 0.319 45.407 45.100 -0.019 0.000 0.623 18 G HN 0.785 nan 8.290 nan 0.000 0.514 19 E N 0.777 120.957 120.200 -0.033 0.000 2.312 19 E HA 0.610 4.959 4.350 -0.002 0.000 0.259 19 E C 0.140 176.706 176.600 -0.057 0.000 1.122 19 E CA -0.182 56.193 56.400 -0.042 0.000 0.922 19 E CB 1.085 30.759 29.700 -0.042 0.000 1.109 19 E HN 0.197 nan 8.360 nan 0.000 0.442 20 S N -0.080 115.579 115.700 -0.067 0.000 2.610 20 S HA 0.553 5.022 4.470 -0.002 0.000 0.273 20 S C -0.315 174.217 174.600 -0.113 0.000 1.274 20 S CA -0.693 57.452 58.200 -0.092 0.000 1.023 20 S CB 1.288 64.433 63.200 -0.091 0.000 0.962 20 S HN 0.542 nan 8.310 nan 0.000 0.523 21 A N 1.939 124.665 122.820 -0.156 0.000 2.318 21 A HA 0.668 4.987 4.320 -0.002 0.000 0.324 21 A C -0.190 177.255 177.584 -0.231 0.000 1.170 21 A CA -0.649 51.273 52.037 -0.192 0.000 0.810 21 A CB 0.659 19.512 19.000 -0.246 0.000 1.198 21 A HN 0.624 nan 8.150 nan 0.000 0.484 22 T N 3.236 117.671 114.554 -0.200 0.000 2.749 22 T HA 0.524 4.873 4.350 -0.002 0.000 0.287 22 T C -0.414 174.148 174.700 -0.231 0.000 0.970 22 T CA 0.010 61.985 62.100 -0.207 0.000 0.980 22 T CB 0.217 69.005 68.868 -0.133 0.000 0.924 22 T HN 0.439 nan 8.240 nan 0.000 0.456 23 L N 4.325 125.347 121.223 -0.335 0.000 2.294 23 L HA 0.506 4.845 4.340 -0.002 0.000 0.283 23 L C 0.525 177.342 176.870 -0.087 0.000 1.015 23 L CA -0.781 53.848 54.840 -0.352 0.000 0.831 23 L CB 1.153 42.673 42.059 -0.898 0.000 1.217 23 L HN 0.366 nan 8.230 nan 0.000 0.420 24 R N 2.050 122.624 120.500 0.124 0.000 2.428 24 R HA 0.644 4.982 4.340 -0.002 0.000 0.294 24 R C -0.921 175.605 176.300 0.376 0.000 1.000 24 R CA -0.438 55.789 56.100 0.212 0.000 0.960 24 R CB 2.048 32.412 30.300 0.106 0.000 1.076 24 R HN 0.604 nan 8.270 nan 0.000 0.475 25 c N 1.637 120.450 118.600 0.356 0.000 2.985 25 c HA 0.792 5.361 4.570 -0.002 0.000 0.332 25 c C -1.260 172.979 174.090 0.247 0.000 1.164 25 c CA -0.214 56.277 56.329 0.269 0.000 1.347 25 c CB 1.304 43.945 42.510 0.218 0.000 1.764 25 c HN 0.930 nan 8.230 nan 0.000 0.489 26 A N 6.578 129.513 122.820 0.191 0.000 2.498 26 A HA 0.920 5.239 4.320 -0.002 0.000 0.298 26 A C -0.944 176.761 177.584 0.202 0.000 1.075 26 A CA -0.548 51.620 52.037 0.218 0.000 0.714 26 A CB 1.444 20.520 19.000 0.126 0.000 1.299 26 A HN 0.819 nan 8.150 nan 0.000 0.407 27 M N 1.474 121.236 119.600 0.271 0.000 2.423 27 M HA 0.311 4.790 4.480 -0.002 0.000 0.335 27 M C 1.303 177.683 176.300 0.133 0.000 1.177 27 M CA -0.197 55.202 55.300 0.166 0.000 1.038 27 M CB 1.147 33.854 32.600 0.178 0.000 1.641 27 M HN 0.923 nan 8.290 nan 0.000 0.455 28 T N -2.678 111.930 114.554 0.091 0.000 3.081 28 T HA 0.149 4.498 4.350 -0.002 0.000 0.250 28 T C 0.630 175.371 174.700 0.068 0.000 1.100 28 T CA 0.106 62.250 62.100 0.073 0.000 1.038 28 T CB 0.123 69.025 68.868 0.056 0.000 0.962 28 T HN 0.580 nan 8.240 nan 0.000 0.516 29 S N -0.834 114.911 115.700 0.075 0.000 2.570 29 S HA 0.568 5.037 4.470 -0.002 0.000 0.270 29 S C -0.136 174.501 174.600 0.061 0.000 1.149 29 S CA -0.864 57.370 58.200 0.058 0.000 0.837 29 S CB 1.089 64.314 63.200 0.043 0.000 1.124 29 S HN 0.221 nan 8.310 nan 0.000 0.465 30 L N 2.106 123.356 121.223 0.046 0.000 2.567 30 L HA 0.404 4.743 4.340 -0.002 0.000 0.225 30 L C -0.266 176.598 176.870 -0.009 0.000 1.119 30 L CA 0.286 55.151 54.840 0.041 0.000 0.871 30 L CB 0.094 42.180 42.059 0.045 0.000 1.036 30 L HN 0.462 nan 8.230 nan 0.000 0.459 31 I N 0.986 121.535 120.570 -0.035 0.000 2.441 31 I HA 0.369 4.538 4.170 -0.002 0.000 0.295 31 I C -2.158 173.850 176.117 -0.181 0.000 0.994 31 I CA -2.664 58.582 61.300 -0.090 0.000 1.144 31 I CB 1.416 39.381 38.000 -0.058 0.000 1.314 31 I HN -0.201 nan 8.210 nan 0.000 0.445 32 P HA 0.153 nan 4.420 nan 0.000 0.274 32 P C -0.294 176.884 177.300 -0.202 0.000 1.231 32 P CA -0.246 62.670 63.100 -0.307 0.000 0.790 32 P CB 1.008 32.409 31.700 -0.498 0.000 0.951 33 V N 1.825 121.669 119.914 -0.118 0.000 2.655 33 V HA 0.503 4.622 4.120 -0.002 0.000 0.300 33 V C 1.143 177.203 176.094 -0.058 0.000 1.044 33 V CA 1.425 63.686 62.300 -0.064 0.000 1.095 33 V CB -0.013 31.791 31.823 -0.032 0.000 0.952 33 V HN 1.090 nan 8.190 nan 0.000 0.485 34 G N 5.811 114.594 108.800 -0.027 0.000 2.328 34 G HA2 0.378 4.337 3.960 -0.002 0.000 0.299 34 G HA3 0.378 4.337 3.960 -0.002 0.000 0.299 34 G C -3.447 171.465 174.900 0.019 0.000 1.435 34 G CA -0.785 44.321 45.100 0.009 0.000 0.865 34 G HN 0.530 nan 8.290 nan 0.000 0.601 35 P HA 0.585 nan 4.420 nan 0.000 0.274 35 P C -0.792 176.528 177.300 0.035 0.000 1.231 35 P CA -0.323 62.783 63.100 0.010 0.000 0.790 35 P CB 1.375 33.047 31.700 -0.047 0.000 0.951 36 I N 2.400 122.906 120.570 -0.107 0.000 2.377 36 I HA 0.399 4.568 4.170 -0.002 0.000 0.293 36 I C 0.646 176.714 176.117 -0.082 0.000 0.987 36 I CA -0.171 61.002 61.300 -0.212 0.000 1.185 36 I CB 0.928 38.442 38.000 -0.810 0.000 1.341 36 I HN 0.216 nan 8.210 nan 0.000 0.455 37 M N 4.169 123.748 119.600 -0.036 0.000 2.619 37 M HA 0.457 4.936 4.480 -0.002 0.000 0.297 37 M C -1.595 174.567 176.300 -0.230 0.000 1.229 37 M CA -0.587 54.628 55.300 -0.141 0.000 0.860 37 M CB 2.354 34.792 32.600 -0.269 0.000 1.741 37 M HN 0.376 nan 8.290 nan 0.000 0.462 38 W N 1.087 122.231 121.300 -0.259 0.000 2.520 38 W HA 0.645 5.305 4.660 -0.001 0.000 0.323 38 W C -1.306 174.984 176.519 -0.382 0.000 1.062 38 W CA -0.006 57.263 57.345 -0.128 0.000 1.215 38 W CB 1.207 30.681 29.460 0.023 0.000 1.340 38 W HN 0.341 nan 8.180 nan 0.000 0.516 39 F N 1.623 121.831 119.950 0.431 0.000 2.577 39 F HA 0.508 5.034 4.527 -0.001 0.000 0.318 39 F C 0.129 176.071 175.800 0.237 0.000 1.065 39 F CA -1.479 56.694 58.000 0.288 0.000 0.929 39 F CB 1.812 40.935 39.000 0.205 0.000 1.237 39 F HN 0.087 nan 8.300 nan 0.000 0.468 40 R N 1.453 122.084 120.500 0.218 0.000 2.255 40 R HA 0.635 4.974 4.340 -0.002 0.000 0.326 40 R C -0.075 176.269 176.300 0.074 0.000 0.986 40 R CA 0.102 56.115 56.100 -0.144 0.000 0.847 40 R CB 0.730 30.750 30.300 -0.467 0.000 1.111 40 R HN 0.983 nan 8.270 nan 0.000 0.452 41 G N 1.889 110.793 108.800 0.173 0.000 2.707 41 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.686 41 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.686 41 G C -0.189 174.738 174.900 0.044 0.000 1.315 41 G CA -0.276 44.925 45.100 0.168 0.000 0.832 41 G HN 0.806 nan 8.290 nan 0.000 0.573 42 A N -0.084 122.637 122.820 -0.165 0.000 2.551 42 A HA 0.775 5.094 4.320 -0.002 0.000 0.252 42 A C 1.401 178.825 177.584 -0.267 0.000 1.199 42 A CA 1.353 53.135 52.037 -0.424 0.000 0.972 42 A CB 0.044 18.619 19.000 -0.707 0.000 1.153 42 A HN 2.327 nan 8.150 nan 0.000 0.559 43 G N -1.679 107.027 108.800 -0.158 0.000 2.588 43 G HA2 0.432 4.391 3.960 -0.002 0.000 0.278 43 G HA3 0.432 4.391 3.960 -0.002 0.000 0.278 43 G C 1.171 175.990 174.900 -0.135 0.000 1.307 43 G CA 0.158 45.183 45.100 -0.125 0.000 1.016 43 G HN 0.631 nan 8.290 nan 0.000 0.503 44 A N -0.853 121.907 122.820 -0.099 0.000 2.019 44 A HA 0.103 4.422 4.320 -0.002 0.000 0.219 44 A C 2.257 179.805 177.584 -0.060 0.000 1.164 44 A CA 2.012 53.999 52.037 -0.085 0.000 0.644 44 A CB -0.529 18.438 19.000 -0.056 0.000 0.805 44 A HN 1.112 nan 8.150 nan 0.000 0.449 45 G N 0.036 108.810 108.800 -0.042 0.000 3.262 45 G HA2 0.228 4.187 3.960 -0.002 0.000 0.228 45 G HA3 0.228 4.187 3.960 -0.002 0.000 0.228 45 G C 0.638 175.541 174.900 0.004 0.000 1.197 45 G CA -0.040 45.054 45.100 -0.011 0.000 0.819 45 G HN 0.797 nan 8.290 nan 0.000 0.531 46 R N 0.040 120.524 120.500 -0.026 0.000 2.784 46 R HA 0.249 4.588 4.340 -0.002 0.000 0.266 46 R C -0.443 175.943 176.300 0.144 0.000 1.044 46 R CA -0.283 55.831 56.100 0.023 0.000 1.151 46 R CB 0.763 31.011 30.300 -0.087 0.000 1.037 46 R HN 0.150 nan 8.270 nan 0.000 0.478 47 E N 2.403 122.734 120.200 0.219 0.000 2.156 47 E HA 0.124 4.473 4.350 -0.002 0.000 0.279 47 E C -1.017 175.815 176.600 0.387 0.000 0.965 47 E CA -1.027 55.523 56.400 0.250 0.000 0.789 47 E CB 1.095 30.889 29.700 0.157 0.000 1.098 47 E HN 0.477 nan 8.360 nan 0.000 0.397 48 L N 6.532 127.973 121.223 0.362 0.000 2.418 48 L HA 0.056 4.395 4.340 -0.002 0.000 0.274 48 L C 0.344 177.282 176.870 0.113 0.000 1.135 48 L CA 0.376 55.307 54.840 0.152 0.000 0.870 48 L CB 0.492 42.651 42.059 0.166 0.000 1.154 48 L HN 0.742 nan 8.230 nan 0.000 0.462 49 I N 5.193 125.749 120.570 -0.024 0.000 3.339 49 I HA 0.123 4.292 4.170 -0.002 0.000 0.285 49 I C -0.348 175.589 176.117 -0.300 0.000 1.201 49 I CA 0.453 61.775 61.300 0.036 0.000 1.434 49 I CB -0.398 37.731 38.000 0.214 0.000 1.152 49 I HN 0.608 nan 8.210 nan 0.000 0.443 50 Y N 0.835 120.719 120.300 -0.694 0.000 2.480 50 Y HA 0.467 5.015 4.550 -0.002 0.000 0.329 50 Y C -1.308 174.167 175.900 -0.709 0.000 1.127 50 Y CA -1.476 55.999 58.100 -1.042 0.000 1.037 50 Y CB 1.200 39.431 38.460 -0.382 0.000 1.320 50 Y HN -0.018 nan 8.280 nan 0.000 0.446 51 N N 3.564 121.390 118.700 -1.457 0.000 2.369 51 N HA 0.203 4.942 4.740 -0.002 0.000 0.287 51 N C -0.025 175.014 175.510 -0.785 0.000 1.067 51 N CA -0.451 52.168 53.050 -0.719 0.000 0.888 51 N CB 2.296 40.607 38.487 -0.294 0.000 1.616 51 N HN 0.786 nan 8.380 nan 0.000 0.482 52 Q N 1.992 121.531 119.800 -0.436 0.000 2.046 52 Q HA 0.101 4.440 4.340 -0.002 0.000 0.200 52 Q C 0.697 176.672 176.000 -0.040 0.000 0.975 52 Q CA 1.753 57.459 55.803 -0.162 0.000 0.836 52 Q CB 0.256 29.059 28.738 0.109 0.000 0.896 52 Q HN 0.472 nan 8.270 nan 0.000 0.428 53 K N 0.075 120.460 120.400 -0.025 0.000 2.262 53 K HA 0.140 4.459 4.320 -0.002 0.000 0.200 53 K C -0.181 176.428 176.600 0.014 0.000 1.049 53 K CA 0.555 56.849 56.287 0.010 0.000 0.979 53 K CB 0.568 33.073 32.500 0.008 0.000 0.773 53 K HN 0.339 nan 8.250 nan 0.000 0.474 54 E N -0.391 119.817 120.200 0.014 0.000 2.308 54 E HA 0.527 4.876 4.350 -0.002 0.000 0.275 54 E C -0.656 175.995 176.600 0.085 0.000 0.890 54 E CA -0.750 55.666 56.400 0.027 0.000 0.754 54 E CB 2.261 31.964 29.700 0.005 0.000 1.207 54 E HN 0.171 nan 8.360 nan 0.000 0.426 55 G N 1.691 110.484 108.800 -0.011 0.000 2.539 55 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.686 55 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.686 55 G C -1.664 172.975 174.900 -0.434 0.000 1.258 55 G CA -1.031 43.924 45.100 -0.243 0.000 0.846 55 G HN 0.624 nan 8.290 nan 0.000 0.647 56 H N -0.294 118.283 119.070 -0.823 0.000 2.551 56 H HA 0.733 5.288 4.556 -0.002 0.000 0.321 56 H C -0.751 174.072 175.328 -0.842 0.000 1.028 56 H CA -1.362 54.346 56.048 -0.567 0.000 1.215 56 H CB 0.544 30.129 29.762 -0.295 0.000 1.414 56 H HN 0.460 nan 8.280 nan 0.000 0.480 57 F N 7.244 127.053 119.950 -0.234 0.000 2.622 57 F HA 0.270 4.796 4.527 -0.002 0.000 0.338 57 F C -1.723 173.964 175.800 -0.189 0.000 1.334 57 F CA -1.946 55.972 58.000 -0.136 0.000 1.179 57 F CB 1.385 40.462 39.000 0.128 0.000 1.471 57 F HN 0.518 nan 8.300 nan 0.000 0.576 58 P HA -0.124 nan 4.420 nan 0.000 0.222 58 P C 1.079 178.357 177.300 -0.037 0.000 1.147 58 P CA 1.185 64.176 63.100 -0.182 0.000 0.790 58 P CB 0.279 31.849 31.700 -0.217 0.000 0.780 59 R N -0.564 119.932 120.500 -0.008 0.000 2.297 59 R HA 0.178 4.517 4.340 -0.002 0.000 0.197 59 R C 0.277 176.558 176.300 -0.032 0.000 0.943 59 R CA 0.114 56.208 56.100 -0.010 0.000 1.038 59 R CB 0.200 30.501 30.300 0.001 0.000 0.957 59 R HN 0.094 nan 8.270 nan 0.000 0.484 60 V N 0.984 120.896 119.914 -0.003 0.000 2.459 60 V HA 0.295 4.414 4.120 -0.002 0.000 0.295 60 V C -0.044 175.963 176.094 -0.144 0.000 1.029 60 V CA -0.549 61.686 62.300 -0.108 0.000 0.874 60 V CB 1.988 33.751 31.823 -0.100 0.000 0.985 60 V HN 0.009 nan 8.190 nan 0.000 0.438 61 T N 2.337 116.753 114.554 -0.229 0.000 2.861 61 T HA 0.469 4.818 4.350 -0.002 0.000 0.287 61 T C 0.068 174.593 174.700 -0.293 0.000 1.003 61 T CA -0.545 61.437 62.100 -0.198 0.000 0.977 61 T CB 1.625 70.421 68.868 -0.120 0.000 0.996 61 T HN 0.888 nan 8.240 nan 0.000 0.448 62 T N 0.453 114.853 114.554 -0.257 0.000 2.907 62 T HA 0.540 4.889 4.350 -0.002 0.000 0.298 62 T C 0.631 175.257 174.700 -0.125 0.000 1.017 62 T CA -0.672 61.303 62.100 -0.208 0.000 1.118 62 T CB 0.420 69.227 68.868 -0.102 0.000 0.948 62 T HN 0.280 nan 8.240 nan 0.000 0.531 72 L N 0.396 121.538 121.223 -0.135 0.000 2.858 72 L HA 0.405 4.744 4.340 -0.002 0.000 0.251 72 L C -0.138 176.647 176.870 -0.142 0.000 1.149 72 L CA -0.161 54.670 54.840 -0.015 0.000 0.955 72 L CB 0.274 42.374 42.059 0.070 0.000 1.289 72 L HN 0.528 nan 8.230 nan 0.000 0.542 73 D N -0.224 119.932 120.400 -0.406 0.000 2.280 73 D HA 0.228 4.867 4.640 -0.002 0.000 0.236 73 D C -0.213 175.721 176.300 -0.609 0.000 1.082 73 D CA -0.255 53.566 54.000 -0.299 0.000 0.834 73 D CB 0.938 41.639 40.800 -0.165 0.000 1.100 73 D HN -0.052 nan 8.370 nan 0.000 0.486 74 F N 1.189 121.210 119.950 0.118 0.000 2.764 74 F HA 0.250 4.776 4.527 -0.001 0.000 0.310 74 F C 0.917 176.912 175.800 0.325 0.000 1.124 74 F CA -0.533 57.580 58.000 0.187 0.000 1.252 74 F CB 0.288 39.372 39.000 0.139 0.000 1.010 74 F HN 0.086 nan 8.300 nan 0.000 0.518 75 S N 2.267 118.129 115.700 0.271 0.000 2.572 75 S HA 0.526 4.995 4.470 -0.002 0.000 0.279 75 S C 0.030 174.638 174.600 0.013 0.000 1.341 75 S CA -0.299 58.026 58.200 0.207 0.000 1.043 75 S CB 0.627 63.874 63.200 0.077 0.000 0.887 75 S HN 0.357 nan 8.310 nan 0.000 0.516 76 I N -1.294 119.155 120.570 -0.202 0.000 3.042 76 I HA 0.815 4.984 4.170 -0.002 0.000 0.310 76 I C -0.497 175.390 176.117 -0.382 0.000 1.117 76 I CA -0.820 60.243 61.300 -0.396 0.000 1.003 76 I CB 2.296 39.893 38.000 -0.671 0.000 1.228 76 I HN 0.483 nan 8.210 nan 0.000 0.443 77 S N 3.646 119.146 115.700 -0.335 0.000 2.502 77 S HA 0.702 5.171 4.470 -0.002 0.000 0.304 77 S C -0.875 173.564 174.600 -0.269 0.000 1.097 77 S CA -0.638 57.398 58.200 -0.273 0.000 1.045 77 S CB 0.964 64.052 63.200 -0.187 0.000 1.019 77 S HN 0.547 nan 8.310 nan 0.000 0.481 78 I N 4.408 124.821 120.570 -0.262 0.000 2.339 78 I HA 0.312 4.481 4.170 -0.002 0.000 0.290 78 I C 0.517 176.549 176.117 -0.143 0.000 0.994 78 I CA -0.597 60.580 61.300 -0.206 0.000 1.191 78 I CB 1.981 39.834 38.000 -0.245 0.000 1.343 78 I HN 0.715 nan 8.210 nan 0.000 0.458 79 S N 4.596 120.236 115.700 -0.099 0.000 2.592 79 S HA 0.214 4.683 4.470 -0.002 0.000 0.271 79 S C 0.503 175.070 174.600 -0.055 0.000 1.326 79 S CA -0.563 57.594 58.200 -0.071 0.000 1.024 79 S CB 0.965 64.134 63.200 -0.052 0.000 0.921 79 S HN 0.782 nan 8.310 nan 0.000 0.527 80 N N 0.526 119.198 118.700 -0.047 0.000 2.642 80 N HA -0.142 4.597 4.740 -0.002 0.000 0.269 80 N C -0.693 174.800 175.510 -0.029 0.000 1.073 80 N CA 0.215 53.246 53.050 -0.032 0.000 0.748 80 N CB -1.432 37.043 38.487 -0.020 0.000 0.894 80 N HN 0.650 nan 8.380 nan 0.000 0.548 81 I N 0.961 121.508 120.570 -0.039 0.000 2.648 81 I HA 0.067 4.236 4.170 -0.002 0.000 0.284 81 I C 1.565 177.674 176.117 -0.014 0.000 1.153 81 I CA 0.423 61.703 61.300 -0.033 0.000 1.426 81 I CB 0.233 38.201 38.000 -0.053 0.000 1.381 81 I HN 0.543 nan 8.210 nan 0.000 0.571 82 T N 3.671 118.226 114.554 0.001 0.000 2.940 82 T HA 0.468 4.817 4.350 -0.002 0.000 0.288 82 T C -2.054 172.657 174.700 0.018 0.000 1.045 82 T CA -1.868 60.238 62.100 0.009 0.000 1.018 82 T CB 2.004 70.881 68.868 0.015 0.000 1.151 82 T HN 0.224 nan 8.240 nan 0.000 0.529 83 P HA -0.058 nan 4.420 nan 0.000 0.217 83 P C 1.527 178.849 177.300 0.037 0.000 1.148 83 P CA 1.551 64.666 63.100 0.025 0.000 0.828 83 P CB -0.299 31.413 31.700 0.020 0.000 0.783 84 A N -0.505 122.338 122.820 0.038 0.000 2.125 84 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 84 A C 1.765 179.392 177.584 0.071 0.000 1.156 84 A CA 1.574 53.640 52.037 0.048 0.000 0.671 84 A CB -1.015 18.010 19.000 0.042 0.000 0.794 84 A HN 0.131 nan 8.150 nan 0.000 0.459 85 D N 0.123 120.572 120.400 0.082 0.000 2.349 85 D HA 0.214 4.853 4.640 -0.002 0.000 0.215 85 D C 0.971 177.390 176.300 0.198 0.000 1.016 85 D CA 0.730 54.814 54.000 0.140 0.000 0.870 85 D CB -0.159 40.697 40.800 0.093 0.000 0.917 85 D HN 0.435 nan 8.370 nan 0.000 0.524 86 A N 0.632 123.528 122.820 0.127 0.000 2.531 86 A HA 0.473 4.792 4.320 -0.002 0.000 0.236 86 A C 0.960 178.631 177.584 0.145 0.000 1.062 86 A CA 0.922 53.037 52.037 0.130 0.000 0.760 86 A CB 0.291 19.335 19.000 0.073 0.000 0.995 86 A HN 0.279 nan 8.150 nan 0.000 0.501 87 G N 0.054 108.957 108.800 0.172 0.000 2.327 87 G HA2 0.467 4.426 3.960 -0.002 0.000 0.291 87 G HA3 0.467 4.426 3.960 -0.002 0.000 0.291 87 G C -0.831 174.124 174.900 0.091 0.000 1.290 87 G CA -0.144 44.996 45.100 0.066 0.000 0.857 87 G HN 0.950 nan 8.290 nan 0.000 0.520 88 T N 0.773 115.307 114.554 -0.034 0.000 2.771 88 T HA 0.619 4.968 4.350 -0.002 0.000 0.281 88 T C -1.237 173.331 174.700 -0.219 0.000 0.982 88 T CA 0.058 62.121 62.100 -0.062 0.000 0.978 88 T CB 0.907 69.729 68.868 -0.077 0.000 0.930 88 T HN 0.364 nan 8.240 nan 0.000 0.447 89 Y N 1.925 122.134 120.300 -0.152 0.000 2.352 89 Y HA 0.517 5.066 4.550 -0.002 0.000 0.339 89 Y C -0.552 175.363 175.900 0.025 0.000 0.992 89 Y CA -0.991 57.169 58.100 0.099 0.000 1.100 89 Y CB 1.238 39.803 38.460 0.175 0.000 1.192 89 Y HN 0.592 nan 8.280 nan 0.000 0.458 90 Y N 1.670 122.254 120.300 0.473 0.000 2.376 90 Y HA 0.428 4.977 4.550 -0.002 0.000 0.340 90 Y C -0.303 175.543 175.900 -0.089 0.000 0.965 90 Y CA -1.090 57.124 58.100 0.190 0.000 1.078 90 Y CB 1.561 40.103 38.460 0.137 0.000 1.193 90 Y HN 0.581 nan 8.280 nan 0.000 0.452 91 c N 4.945 123.265 118.600 -0.468 0.000 2.285 91 c HA 0.820 5.389 4.570 -0.002 0.000 0.335 91 c C -0.584 173.306 174.090 -0.333 0.000 1.267 91 c CA -0.393 55.378 56.329 -0.929 0.000 1.762 91 c CB -1.324 40.423 42.510 -1.272 0.000 2.365 91 c HN 0.632 nan 8.230 nan 0.000 0.527 92 V N 6.650 126.450 119.914 -0.189 0.000 2.531 92 V HA 0.419 4.538 4.120 -0.002 0.000 0.301 92 V C -0.301 175.734 176.094 -0.098 0.000 1.034 92 V CA -0.620 61.633 62.300 -0.078 0.000 0.865 92 V CB 1.751 33.647 31.823 0.121 0.000 0.995 92 V HN 0.812 nan 8.190 nan 0.000 0.424 93 K N 4.280 124.579 120.400 -0.168 0.000 2.201 93 K HA 0.576 4.895 4.320 -0.002 0.000 0.278 93 K C -1.291 175.209 176.600 -0.166 0.000 1.027 93 K CA 0.074 56.305 56.287 -0.093 0.000 0.909 93 K CB 0.480 32.963 32.500 -0.027 0.000 1.062 93 K HN 0.371 nan 8.250 nan 0.000 0.465 94 F N 3.102 123.058 119.950 0.010 0.000 2.470 94 F HA 0.497 5.023 4.527 -0.001 0.000 0.329 94 F C 0.648 176.441 175.800 -0.012 0.000 1.072 94 F CA -0.774 57.250 58.000 0.040 0.000 0.989 94 F CB 1.511 40.528 39.000 0.028 0.000 1.193 94 F HN 0.469 nan 8.300 nan 0.000 0.481 95 R N 1.136 121.729 120.500 0.155 0.000 2.486 95 R HA 0.540 4.879 4.340 -0.002 0.000 0.286 95 R C -0.865 175.477 176.300 0.071 0.000 0.999 95 R CA -1.161 54.946 56.100 0.012 0.000 0.993 95 R CB 1.084 31.331 30.300 -0.088 0.000 1.084 95 R HN 0.390 nan 8.270 nan 0.000 0.487 96 K N 1.098 121.509 120.400 0.017 0.000 2.489 96 K HA 0.204 4.523 4.320 -0.002 0.000 0.278 96 K C -0.451 176.165 176.600 0.026 0.000 1.000 96 K CA 0.932 57.231 56.287 0.020 0.000 1.012 96 K CB 0.671 33.170 32.500 -0.002 0.000 0.903 96 K HN 0.842 nan 8.250 nan 0.000 0.485 97 G N 0.627 109.447 108.800 0.033 0.000 2.725 97 G HA2 0.517 4.476 3.960 -0.002 0.000 0.288 97 G HA3 0.517 4.476 3.960 -0.002 0.000 0.288 97 G C -1.532 173.381 174.900 0.021 0.000 1.399 97 G CA -0.667 44.452 45.100 0.032 0.000 0.859 97 G HN 0.519 nan 8.290 nan 0.000 0.479 98 S N -0.287 115.424 115.700 0.019 0.000 2.557 98 S HA 0.647 5.116 4.470 -0.002 0.000 0.291 98 S C -1.226 173.382 174.600 0.015 0.000 1.116 98 S CA -1.093 57.114 58.200 0.013 0.000 0.992 98 S CB 1.875 65.081 63.200 0.009 0.000 1.028 98 S HN 0.534 nan 8.310 nan 0.000 0.484 99 P HA 0.265 nan 4.420 nan 0.000 0.231 99 P C -0.687 176.619 177.300 0.011 0.000 1.168 99 P CA 0.483 63.589 63.100 0.010 0.000 0.779 99 P CB 0.056 31.761 31.700 0.008 0.000 0.844 100 D N 0.370 120.782 120.400 0.019 0.000 2.340 100 D HA 0.205 4.844 4.640 -0.002 0.000 0.240 100 D C -0.277 176.048 176.300 0.043 0.000 1.001 100 D CA -0.453 53.560 54.000 0.022 0.000 0.888 100 D CB 1.336 42.154 40.800 0.029 0.000 1.310 100 D HN -0.100 nan 8.370 nan 0.000 0.474 101 D N 0.024 120.446 120.400 0.038 0.000 2.362 101 D HA 0.259 4.898 4.640 -0.002 0.000 0.242 101 D C -0.151 176.288 176.300 0.232 0.000 1.132 101 D CA 0.022 54.084 54.000 0.103 0.000 0.907 101 D CB 1.269 42.097 40.800 0.047 0.000 1.195 101 D HN -0.078 nan 8.370 nan 0.000 0.429 102 V N 1.147 121.242 119.914 0.302 0.000 2.604 102 V HA 0.134 4.253 4.120 -0.002 0.000 0.305 102 V C 0.260 176.490 176.094 0.227 0.000 1.043 102 V CA -0.947 61.509 62.300 0.260 0.000 0.888 102 V CB 1.893 33.795 31.823 0.133 0.000 0.995 102 V HN 0.468 nan 8.190 nan 0.000 0.429 103 E N 2.128 122.323 120.200 -0.008 0.000 2.415 103 E HA 0.015 4.364 4.350 -0.002 0.000 0.263 103 E C -0.239 176.261 176.600 -0.168 0.000 0.995 103 E CA 0.212 56.326 56.400 -0.477 0.000 0.915 103 E CB 0.512 29.914 29.700 -0.498 0.000 0.951 103 E HN 0.589 nan 8.360 nan 0.000 0.449 104 F N 4.584 124.335 119.950 -0.332 0.000 2.490 104 F HA 0.354 4.879 4.527 -0.002 0.000 0.280 104 F C 0.137 175.828 175.800 -0.182 0.000 1.030 104 F CA 0.438 58.326 58.000 -0.187 0.000 1.367 104 F CB 0.603 39.526 39.000 -0.128 0.000 1.131 104 F HN 0.377 nan 8.300 nan 0.000 0.632 105 K N -0.171 120.099 120.400 -0.216 0.000 2.557 105 K HA 0.417 4.736 4.320 -0.002 0.000 0.261 105 K C -1.520 174.966 176.600 -0.189 0.000 0.932 105 K CA -0.614 55.519 56.287 -0.257 0.000 0.829 105 K CB 1.959 34.333 32.500 -0.210 0.000 1.358 105 K HN -0.026 nan 8.250 nan 0.000 0.430 106 S N 1.390 116.990 115.700 -0.168 0.000 2.537 106 S HA 0.670 5.139 4.470 -0.002 0.000 0.301 106 S C -0.047 174.524 174.600 -0.048 0.000 1.092 106 S CA -0.330 57.803 58.200 -0.111 0.000 1.048 106 S CB 1.167 64.295 63.200 -0.120 0.000 1.053 106 S HN 0.762 nan 8.310 nan 0.000 0.501 107 G N 1.372 110.161 108.800 -0.019 0.000 2.684 107 G HA2 0.458 4.416 3.960 -0.002 0.000 0.255 107 G HA3 0.458 4.416 3.960 -0.002 0.000 0.255 107 G C 1.039 176.008 174.900 0.115 0.000 1.219 107 G CA -0.021 45.088 45.100 0.015 0.000 0.901 107 G HN 1.065 nan 8.290 nan 0.000 0.548 108 A N -0.839 122.033 122.820 0.088 0.000 2.119 108 A HA 0.507 4.826 4.320 -0.002 0.000 0.217 108 A C 1.513 179.176 177.584 0.132 0.000 1.153 108 A CA 1.534 53.639 52.037 0.113 0.000 0.692 108 A CB -0.831 18.205 19.000 0.060 0.000 0.799 108 A HN 2.591 nan 8.150 nan 0.000 0.458 109 G N -2.396 106.410 108.800 0.010 0.000 2.788 109 G HA2 0.138 4.097 3.960 -0.002 0.000 0.686 109 G HA3 0.138 4.097 3.960 -0.002 0.000 0.686 109 G C -0.533 174.289 174.900 -0.129 0.000 1.147 109 G CA -0.359 44.525 45.100 -0.361 0.000 0.755 109 G HN 0.657 nan 8.290 nan 0.000 0.634 110 T N 2.342 116.850 114.554 -0.076 0.000 2.847 110 T HA 0.527 4.876 4.350 -0.002 0.000 0.291 110 T C -0.009 174.719 174.700 0.047 0.000 0.998 110 T CA -0.560 61.559 62.100 0.032 0.000 0.967 110 T CB 1.556 70.492 68.868 0.112 0.000 0.954 110 T HN 0.607 nan 8.240 nan 0.000 0.441 111 E N 2.006 122.223 120.200 0.029 0.000 2.259 111 E HA 0.304 4.653 4.350 -0.002 0.000 0.281 111 E C -0.601 176.037 176.600 0.063 0.000 1.037 111 E CA -0.642 55.794 56.400 0.060 0.000 0.854 111 E CB 0.873 30.594 29.700 0.036 0.000 1.051 111 E HN 0.289 nan 8.360 nan 0.000 0.409 112 L N 3.623 124.915 121.223 0.116 0.000 2.255 112 L HA 0.248 4.587 4.340 -0.002 0.000 0.289 112 L C -0.570 176.333 176.870 0.056 0.000 1.046 112 L CA -0.050 54.816 54.840 0.044 0.000 0.816 112 L CB 0.827 42.887 42.059 0.002 0.000 1.197 112 L HN 0.455 nan 8.230 nan 0.000 0.427 113 S N 3.963 119.675 115.700 0.021 0.000 2.537 113 S HA 0.836 5.305 4.470 -0.002 0.000 0.301 113 S C -0.599 174.005 174.600 0.007 0.000 1.092 113 S CA -0.825 57.388 58.200 0.021 0.000 1.048 113 S CB 1.834 65.044 63.200 0.017 0.000 1.053 113 S HN 0.376 nan 8.310 nan 0.000 0.501 114 V N 2.887 122.808 119.914 0.011 0.000 2.417 114 V HA 0.443 4.562 4.120 -0.002 0.000 0.291 114 V C 0.114 176.209 176.094 0.002 0.000 1.024 114 V CA -0.852 61.450 62.300 0.003 0.000 0.861 114 V CB 1.297 33.125 31.823 0.008 0.000 0.985 114 V HN 0.877 nan 8.190 nan 0.000 0.436 115 R N 3.522 124.020 120.500 -0.004 0.000 2.248 115 R HA 0.597 4.936 4.340 -0.002 0.000 0.337 115 R C 0.377 176.675 176.300 -0.003 0.000 1.085 115 R CA -0.102 55.996 56.100 -0.003 0.000 0.934 115 R CB 0.931 31.227 30.300 -0.007 0.000 1.034 115 R HN 0.825 nan 8.270 nan 0.000 0.465 116 A N 0.000 122.820 122.820 0.000 0.000 2.254 116 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 116 A CA 0.000 52.038 52.037 0.001 0.000 0.836 116 A CB 0.000 19.002 19.000 0.004 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486