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 1u4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPYSSDTTPc cFAYIARPLP RAHIKEYFYT SGKcSNPAVV FVTRENRQVc DATA SEQUENCE ANPEKKWVRE YINSLEM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.243 58.200 0.071 0.000 1.107 1 S CB 0.000 63.283 63.200 0.138 0.000 0.593 2 P HA 0.250 nan 4.420 nan 0.000 0.251 2 P C -0.724 176.459 177.300 -0.196 0.000 1.223 2 P CA 0.390 63.399 63.100 -0.151 0.000 0.796 2 P CB -0.166 31.356 31.700 -0.296 0.000 1.068 3 Y N 0.076 120.368 120.300 -0.013 0.000 2.336 3 Y HA 0.228 4.782 4.550 0.006 0.000 0.335 3 Y C 2.125 178.023 175.900 -0.004 0.000 1.046 3 Y CA -0.238 57.857 58.100 -0.007 0.000 1.198 3 Y CB 0.818 39.274 38.460 -0.006 0.000 1.182 3 Y HN -0.192 nan 8.280 nan 0.000 0.502 4 S N 1.613 117.383 115.700 0.117 0.000 2.383 4 S HA -0.184 4.290 4.470 0.006 0.000 0.229 4 S C 1.859 176.507 174.600 0.080 0.000 1.030 4 S CA 1.813 60.057 58.200 0.073 0.000 1.002 4 S CB -0.377 62.851 63.200 0.047 0.000 0.829 4 S HN 0.785 nan 8.310 nan 0.000 0.467 5 S N -0.050 115.711 115.700 0.101 0.000 2.631 5 S HA 0.219 4.693 4.470 0.006 0.000 0.217 5 S C -0.191 174.441 174.600 0.052 0.000 0.958 5 S CA -0.479 57.761 58.200 0.066 0.000 0.920 5 S CB -0.239 62.993 63.200 0.054 0.000 0.776 5 S HN 0.359 nan 8.310 nan 0.000 0.517 6 D N 2.701 123.147 120.400 0.076 0.000 2.332 6 D HA 0.424 5.068 4.640 0.006 0.000 0.252 6 D C 0.466 176.793 176.300 0.046 0.000 1.050 6 D CA -0.123 53.904 54.000 0.046 0.000 0.970 6 D CB 1.408 42.248 40.800 0.067 0.000 1.141 6 D HN 0.334 nan 8.370 nan 0.000 0.485 7 T N -2.059 112.515 114.554 0.033 0.000 2.802 7 T HA 0.436 4.790 4.350 0.006 0.000 0.305 7 T C 0.209 174.935 174.700 0.043 0.000 1.053 7 T CA -0.407 61.718 62.100 0.041 0.000 1.058 7 T CB 0.979 69.870 68.868 0.038 0.000 0.988 7 T HN 0.207 nan 8.240 nan 0.000 0.539 8 T N 1.927 116.512 114.554 0.052 0.000 2.933 8 T HA 0.562 4.916 4.350 0.006 0.000 0.305 8 T C -2.840 171.902 174.700 0.071 0.000 1.092 8 T CA -1.371 60.760 62.100 0.050 0.000 1.008 8 T CB 1.304 70.201 68.868 0.048 0.000 1.102 8 T HN 0.791 nan 8.240 nan 0.000 0.469 9 P HA 0.490 nan 4.420 nan 0.000 0.276 9 P C -0.884 176.461 177.300 0.075 0.000 1.235 9 P CA -0.285 62.882 63.100 0.112 0.000 0.772 9 P CB 0.266 32.077 31.700 0.184 0.000 0.871 10 c N 2.427 121.032 118.600 0.009 0.000 2.848 10 c HA 0.567 5.141 4.570 0.006 0.000 0.317 10 c C 0.056 173.938 174.090 -0.347 0.000 1.260 10 c CA -0.237 55.984 56.329 -0.180 0.000 1.656 10 c CB 1.928 44.284 42.510 -0.257 0.000 2.174 10 c HN 0.646 nan 8.230 nan 0.000 0.479 11 c N 1.145 119.407 118.600 -0.564 0.000 2.417 11 c HA 0.606 5.180 4.570 0.006 0.000 0.324 11 c C 0.175 173.731 174.090 -0.890 0.000 1.240 11 c CA -0.305 55.712 56.329 -0.519 0.000 1.632 11 c CB -0.118 42.228 42.510 -0.273 0.000 2.241 11 c HN 0.914 nan 8.230 nan 0.000 0.499 12 F N 1.172 121.041 119.950 -0.136 0.000 2.746 12 F HA 0.509 5.037 4.527 0.003 0.000 0.320 12 F C 0.973 176.634 175.800 -0.232 0.000 1.097 12 F CA 0.133 58.035 58.000 -0.163 0.000 1.195 12 F CB 0.084 39.033 39.000 -0.085 0.000 1.056 12 F HN 0.671 nan 8.300 nan 0.000 0.562 13 A N -0.767 121.938 122.820 -0.192 0.000 2.589 13 A HA 0.696 5.020 4.320 0.006 0.000 0.296 13 A C -1.982 175.475 177.584 -0.211 0.000 1.062 13 A CA -0.503 51.414 52.037 -0.199 0.000 0.686 13 A CB 0.729 19.718 19.000 -0.018 0.000 1.282 13 A HN 0.022 nan 8.150 nan 0.000 0.404 14 Y N 0.724 121.053 120.300 0.047 0.000 2.387 14 Y HA 0.550 5.104 4.550 0.006 0.000 0.336 14 Y C 0.585 176.545 175.900 0.101 0.000 1.067 14 Y CA -1.044 57.088 58.100 0.053 0.000 1.114 14 Y CB 1.425 39.906 38.460 0.034 0.000 1.208 14 Y HN 0.678 nan 8.280 nan 0.000 0.458 15 I N 2.688 123.448 120.570 0.316 0.000 2.533 15 I HA 0.150 4.324 4.170 0.006 0.000 0.284 15 I C 0.907 177.209 176.117 0.307 0.000 1.109 15 I CA 0.222 61.681 61.300 0.264 0.000 1.412 15 I CB 0.984 39.146 38.000 0.270 0.000 1.396 15 I HN 0.928 nan 8.210 nan 0.000 0.543 16 A N 6.846 129.777 122.820 0.186 0.000 1.840 16 A HA 0.060 4.384 4.320 0.006 0.000 0.214 16 A C 1.522 179.132 177.584 0.043 0.000 1.198 16 A CA 1.408 53.535 52.037 0.150 0.000 0.608 16 A CB -0.495 18.553 19.000 0.081 0.000 0.839 16 A HN 0.738 nan 8.150 nan 0.000 0.443 17 R N 1.384 121.824 120.500 -0.100 0.000 2.349 17 R HA 0.549 4.892 4.340 0.006 0.000 0.299 17 R C -2.757 173.173 176.300 -0.616 0.000 1.027 17 R CA -1.886 54.015 56.100 -0.331 0.000 0.958 17 R CB -0.929 29.241 30.300 -0.216 0.000 1.047 17 R HN 0.489 nan 8.270 nan 0.000 0.468 18 P HA 0.069 nan 4.420 nan 0.000 0.267 18 P C -0.607 176.333 177.300 -0.600 0.000 1.205 18 P CA -0.388 61.750 63.100 -1.603 0.000 0.765 18 P CB 0.781 31.437 31.700 -1.741 0.000 0.828 19 L N 6.807 127.838 121.223 -0.320 0.000 2.436 19 L HA 0.422 4.766 4.340 0.006 0.000 0.265 19 L C -2.291 174.599 176.870 0.033 0.000 1.168 19 L CA -2.217 52.584 54.840 -0.066 0.000 0.815 19 L CB -0.544 41.552 42.059 0.063 0.000 1.109 19 L HN 0.236 nan 8.230 nan 0.000 0.462 20 P HA 0.050 nan 4.420 nan 0.000 0.261 20 P C -0.165 177.166 177.300 0.051 0.000 1.183 20 P CA 0.114 63.230 63.100 0.028 0.000 0.761 20 P CB 0.489 32.178 31.700 -0.019 0.000 0.785 21 R N 5.648 126.119 120.500 -0.048 0.000 2.105 21 R HA -0.182 4.162 4.340 0.006 0.000 0.239 21 R C 1.805 178.011 176.300 -0.158 0.000 1.135 21 R CA 2.264 58.172 56.100 -0.320 0.000 0.967 21 R CB -1.362 28.591 30.300 -0.577 0.000 0.861 21 R HN 0.480 nan 8.270 nan 0.000 0.442 22 A N -1.104 121.678 122.820 -0.064 0.000 2.125 22 A HA -0.142 4.182 4.320 0.006 0.000 0.219 22 A C 1.497 179.112 177.584 0.051 0.000 1.156 22 A CA 1.612 53.640 52.037 -0.014 0.000 0.671 22 A CB -0.676 18.328 19.000 0.006 0.000 0.794 22 A HN 0.576 nan 8.150 nan 0.000 0.459 23 H N -1.196 117.852 119.070 -0.036 0.000 2.529 23 H HA 0.435 4.995 4.556 0.007 0.000 0.277 23 H C -0.236 175.101 175.328 0.015 0.000 1.004 23 H CA -0.106 55.940 56.048 -0.004 0.000 1.167 23 H CB -0.064 29.702 29.762 0.008 0.000 1.445 23 H HN 0.360 nan 8.280 nan 0.000 0.554 24 I N 1.214 121.800 120.570 0.027 0.000 2.404 24 I HA 0.182 4.356 4.170 0.006 0.000 0.293 24 I C 0.626 176.754 176.117 0.018 0.000 0.992 24 I CA -0.314 61.005 61.300 0.032 0.000 1.149 24 I CB 1.947 39.942 38.000 -0.009 0.000 1.315 24 I HN 0.203 nan 8.210 nan 0.000 0.446 25 K N 3.124 123.557 120.400 0.056 0.000 2.450 25 K HA 0.433 4.756 4.320 0.006 0.000 0.206 25 K C 0.121 176.781 176.600 0.098 0.000 1.148 25 K CA -0.131 56.187 56.287 0.050 0.000 1.014 25 K CB 1.063 33.572 32.500 0.015 0.000 0.966 25 K HN 0.473 nan 8.250 nan 0.000 0.566 26 E N 0.241 120.541 120.200 0.167 0.000 2.429 26 E HA 0.362 4.716 4.350 0.006 0.000 0.280 26 E C -2.012 174.773 176.600 0.307 0.000 1.068 26 E CA -0.906 55.605 56.400 0.186 0.000 0.837 26 E CB 1.132 30.903 29.700 0.118 0.000 1.357 26 E HN 0.179 nan 8.360 nan 0.000 0.455 27 Y N 0.203 120.568 120.300 0.107 0.000 2.609 27 Y HA 0.814 5.367 4.550 0.006 0.000 0.336 27 Y C -1.777 174.108 175.900 -0.025 0.000 1.129 27 Y CA -1.371 56.703 58.100 -0.044 0.000 1.040 27 Y CB 1.088 39.475 38.460 -0.122 0.000 1.310 27 Y HN 0.592 nan 8.280 nan 0.000 0.460 28 F N -0.625 119.214 119.950 -0.184 0.000 2.741 28 F HA 0.737 5.268 4.527 0.007 0.000 0.311 28 F C -2.459 173.173 175.800 -0.279 0.000 1.149 28 F CA -1.934 55.899 58.000 -0.278 0.000 0.930 28 F CB 0.923 39.828 39.000 -0.158 0.000 1.312 28 F HN 0.481 nan 8.300 nan 0.000 0.450 29 Y N 0.881 121.312 120.300 0.219 0.000 2.361 29 Y HA 0.537 5.090 4.550 0.005 0.000 0.332 29 Y C 0.877 176.901 175.900 0.205 0.000 1.101 29 Y CA -0.557 57.592 58.100 0.082 0.000 1.137 29 Y CB 1.697 40.197 38.460 0.067 0.000 1.207 29 Y HN 0.841 nan 8.280 nan 0.000 0.463 30 T N -1.288 113.410 114.554 0.240 0.000 2.860 30 T HA 0.161 4.515 4.350 0.006 0.000 0.299 30 T C 0.515 175.313 174.700 0.163 0.000 1.045 30 T CA -0.895 61.335 62.100 0.216 0.000 1.071 30 T CB 1.018 69.934 68.868 0.081 0.000 0.985 30 T HN 0.658 nan 8.240 nan 0.000 0.537 31 S N 0.549 116.323 115.700 0.123 0.000 2.558 31 S HA 0.207 4.680 4.470 0.006 0.000 0.287 31 S C 1.763 176.392 174.600 0.048 0.000 1.321 31 S CA -0.109 58.137 58.200 0.076 0.000 1.048 31 S CB -0.237 62.997 63.200 0.056 0.000 0.844 31 S HN 1.025 nan 8.310 nan 0.000 0.512 32 G N 3.377 112.197 108.800 0.034 0.000 2.559 32 G HA2 -0.106 3.858 3.960 0.006 0.000 0.216 32 G HA3 -0.106 3.858 3.960 0.006 0.000 0.216 32 G C 1.244 176.154 174.900 0.016 0.000 1.126 32 G CA 0.342 45.451 45.100 0.015 0.000 0.778 32 G HN 0.821 nan 8.290 nan 0.000 0.543 33 K N -0.501 119.912 120.400 0.023 0.000 2.288 33 K HA 0.048 4.372 4.320 0.006 0.000 0.201 33 K C 0.866 177.483 176.600 0.028 0.000 1.048 33 K CA -0.032 56.270 56.287 0.027 0.000 0.956 33 K CB -0.073 32.447 32.500 0.033 0.000 0.746 33 K HN 0.248 nan 8.250 nan 0.000 0.461 34 c N 1.716 120.325 118.600 0.015 0.000 2.689 34 c HA 0.006 4.580 4.570 0.006 0.000 0.409 34 c C 2.290 176.373 174.090 -0.010 0.000 1.293 34 c CA -0.422 55.900 56.329 -0.012 0.000 2.136 34 c CB 1.002 43.466 42.510 -0.076 0.000 2.719 34 c HN 0.524 nan 8.230 nan 0.000 0.644 35 S N 1.999 117.699 115.700 -0.000 0.000 2.383 35 S HA -0.087 4.387 4.470 0.006 0.000 0.227 35 S C 0.408 175.005 174.600 -0.006 0.000 1.026 35 S CA 1.021 59.236 58.200 0.024 0.000 0.981 35 S CB -0.328 62.927 63.200 0.091 0.000 0.818 35 S HN 0.834 nan 8.310 nan 0.000 0.472 36 N N 2.928 121.588 118.700 -0.067 0.000 2.421 36 N HA 0.367 5.111 4.740 0.006 0.000 0.285 36 N C -2.911 172.605 175.510 0.010 0.000 1.027 36 N CA -1.719 51.314 53.050 -0.029 0.000 0.918 36 N CB 1.393 39.805 38.487 -0.124 0.000 1.152 36 N HN 0.241 nan 8.380 nan 0.000 0.485 37 P HA 0.196 nan 4.420 nan 0.000 0.225 37 P C -0.815 176.533 177.300 0.080 0.000 1.813 37 P CA -0.158 62.967 63.100 0.042 0.000 1.013 37 P CB -0.217 31.483 31.700 0.001 0.000 1.961 38 A N 1.879 124.770 122.820 0.119 0.000 2.256 38 A HA 0.644 4.968 4.320 0.006 0.000 0.318 38 A C 0.237 177.847 177.584 0.042 0.000 1.103 38 A CA -0.564 51.548 52.037 0.125 0.000 0.860 38 A CB 1.127 20.268 19.000 0.234 0.000 1.182 38 A HN 0.277 nan 8.150 nan 0.000 0.501 39 V N -1.403 118.422 119.914 -0.148 0.000 2.732 39 V HA 0.830 4.953 4.120 0.006 0.000 0.310 39 V C -0.513 175.219 176.094 -0.604 0.000 1.053 39 V CA -0.668 61.369 62.300 -0.437 0.000 0.957 39 V CB 1.367 32.770 31.823 -0.700 0.000 1.018 39 V HN 0.636 nan 8.190 nan 0.000 0.452 40 V N 3.826 123.241 119.914 -0.832 0.000 2.444 40 V HA 0.506 4.630 4.120 0.006 0.000 0.294 40 V C -0.836 174.859 176.094 -0.665 0.000 1.022 40 V CA -0.197 61.628 62.300 -0.793 0.000 0.850 40 V CB 1.291 32.380 31.823 -1.224 0.000 0.992 40 V HN 0.766 nan 8.190 nan 0.000 0.426 41 F N 3.690 123.556 119.950 -0.140 0.000 2.405 41 F HA 0.484 5.013 4.527 0.003 0.000 0.355 41 F C 0.348 176.170 175.800 0.037 0.000 1.121 41 F CA -0.726 57.276 58.000 0.004 0.000 1.112 41 F CB 1.594 40.656 39.000 0.103 0.000 1.126 41 F HN 0.174 nan 8.300 nan 0.000 0.481 42 V N 3.569 123.641 119.914 0.262 0.000 2.432 42 V HA 0.274 4.397 4.120 0.006 0.000 0.271 42 V C 0.494 176.686 176.094 0.164 0.000 1.046 42 V CA -0.668 61.753 62.300 0.202 0.000 0.945 42 V CB 0.879 32.824 31.823 0.203 0.000 0.992 42 V HN 0.904 nan 8.190 nan 0.000 0.471 43 T N 2.381 117.013 114.554 0.129 0.000 2.810 43 T HA 0.265 4.619 4.350 0.006 0.000 0.277 43 T C 1.198 175.857 174.700 -0.069 0.000 0.973 43 T CA -0.357 61.777 62.100 0.056 0.000 0.949 43 T CB 0.922 69.868 68.868 0.131 0.000 1.075 43 T HN 0.543 nan 8.240 nan 0.000 0.537 44 R N 0.588 120.899 120.500 -0.314 0.000 2.120 44 R HA -0.090 4.253 4.340 0.006 0.000 0.234 44 R C 1.752 177.956 176.300 -0.161 0.000 1.123 44 R CA 1.653 57.550 56.100 -0.338 0.000 0.975 44 R CB -0.130 29.750 30.300 -0.699 0.000 0.866 44 R HN 0.848 nan 8.270 nan 0.000 0.446 45 E N 0.027 120.171 120.200 -0.092 0.000 2.451 45 E HA -0.014 4.340 4.350 0.006 0.000 0.194 45 E C -0.515 176.104 176.600 0.032 0.000 1.027 45 E CA -0.132 56.270 56.400 0.005 0.000 0.914 45 E CB -0.039 29.699 29.700 0.063 0.000 1.054 45 E HN 0.250 nan 8.360 nan 0.000 0.461 46 N N 1.187 119.905 118.700 0.029 0.000 2.776 46 N HA -0.161 4.583 4.740 0.006 0.000 0.250 46 N C -0.435 175.127 175.510 0.087 0.000 1.112 46 N CA 0.641 53.727 53.050 0.060 0.000 0.733 46 N CB -1.312 37.205 38.487 0.049 0.000 1.097 46 N HN 0.393 nan 8.380 nan 0.000 0.558 47 R N 0.764 121.323 120.500 0.098 0.000 2.582 47 R HA 0.192 4.536 4.340 0.006 0.000 0.271 47 R C 0.559 176.938 176.300 0.131 0.000 1.078 47 R CA 0.138 56.305 56.100 0.112 0.000 1.127 47 R CB 0.578 30.951 30.300 0.122 0.000 1.038 47 R HN 0.145 nan 8.270 nan 0.000 0.500 48 Q N 1.999 121.875 119.800 0.126 0.000 2.462 48 Q HA 0.241 4.584 4.340 0.006 0.000 0.247 48 Q C -1.048 175.007 176.000 0.091 0.000 1.044 48 Q CA -0.445 55.431 55.803 0.121 0.000 0.803 48 Q CB 1.868 30.698 28.738 0.153 0.000 1.190 48 Q HN 0.276 nan 8.270 nan 0.000 0.507 49 V N 2.503 122.484 119.914 0.112 0.000 2.383 49 V HA 0.185 4.308 4.120 0.006 0.000 0.275 49 V C 0.295 176.439 176.094 0.085 0.000 1.036 49 V CA -0.705 61.680 62.300 0.142 0.000 0.889 49 V CB 1.084 33.053 31.823 0.243 0.000 0.985 49 V HN 0.825 nan 8.190 nan 0.000 0.459 50 c N 4.829 123.473 118.600 0.072 0.000 2.527 50 c HA 0.802 5.375 4.570 0.006 0.000 0.396 50 c C 0.781 174.965 174.090 0.158 0.000 1.289 50 c CA -0.211 56.146 56.329 0.047 0.000 2.047 50 c CB -0.231 42.306 42.510 0.045 0.000 2.568 50 c HN 1.060 nan 8.230 nan 0.000 0.573 51 A N 2.719 125.576 122.820 0.061 0.000 2.587 51 A HA 0.687 5.011 4.320 0.006 0.000 0.293 51 A C -0.865 176.515 177.584 -0.340 0.000 1.087 51 A CA -0.473 51.550 52.037 -0.023 0.000 0.692 51 A CB 0.909 19.849 19.000 -0.100 0.000 1.291 51 A HN 0.738 nan 8.150 nan 0.000 0.407 52 N N 1.171 119.459 118.700 -0.686 0.000 2.420 52 N HA 0.356 5.100 4.740 0.006 0.000 0.249 52 N C -2.085 173.071 175.510 -0.591 0.000 1.033 52 N CA -2.124 50.331 53.050 -0.992 0.000 0.944 52 N CB 1.271 39.094 38.487 -1.107 0.000 1.113 52 N HN 0.150 nan 8.380 nan 0.000 0.502 53 P HA -0.108 nan 4.420 nan 0.000 0.220 53 P C 0.861 178.006 177.300 -0.258 0.000 1.144 53 P CA 1.498 64.432 63.100 -0.277 0.000 0.800 53 P CB 0.265 31.888 31.700 -0.130 0.000 0.772 54 E N -0.121 119.916 120.200 -0.272 0.000 2.285 54 E HA -0.089 4.264 4.350 0.006 0.000 0.194 54 E C 0.978 177.457 176.600 -0.201 0.000 0.997 54 E CA 0.796 57.076 56.400 -0.199 0.000 0.845 54 E CB -0.769 28.831 29.700 -0.166 0.000 0.782 54 E HN 0.176 nan 8.360 nan 0.000 0.491 55 K N 0.594 120.819 120.400 -0.292 0.000 2.298 55 K HA 0.168 4.492 4.320 0.006 0.000 0.280 55 K C 0.912 177.347 176.600 -0.275 0.000 1.032 55 K CA 0.004 56.128 56.287 -0.270 0.000 0.958 55 K CB 1.643 33.920 32.500 -0.371 0.000 0.978 55 K HN 0.258 nan 8.250 nan 0.000 0.472 56 K N 3.599 123.933 120.400 -0.111 0.000 2.074 56 K HA -0.156 4.168 4.320 0.006 0.000 0.209 56 K C 1.746 178.336 176.600 -0.016 0.000 1.048 56 K CA 1.720 57.981 56.287 -0.043 0.000 0.926 56 K CB -0.068 32.450 32.500 0.030 0.000 0.713 56 K HN 0.783 nan 8.250 nan 0.000 0.444 57 W N 0.438 121.690 121.300 -0.080 0.000 2.402 57 W HA -0.112 4.550 4.660 0.004 0.000 0.286 57 W C 1.289 177.694 176.519 -0.190 0.000 1.221 57 W CA 0.511 57.776 57.345 -0.133 0.000 1.257 57 W CB -0.807 28.515 29.460 -0.230 0.000 1.120 57 W HN -0.129 nan 8.180 nan 0.000 0.551 58 V N 2.088 121.408 119.914 -0.990 0.000 2.379 58 V HA -0.252 3.871 4.120 0.006 0.000 0.245 58 V C 2.928 178.862 176.094 -0.266 0.000 1.044 58 V CA 2.361 64.133 62.300 -0.880 0.000 1.036 58 V CB -1.082 30.127 31.823 -1.022 0.000 0.664 58 V HN 0.154 nan 8.190 nan 0.000 0.453 59 R N 0.121 120.484 120.500 -0.228 0.000 2.091 59 R HA -0.183 4.161 4.340 0.006 0.000 0.238 59 R C 2.289 178.582 176.300 -0.012 0.000 1.136 59 R CA 1.703 57.740 56.100 -0.104 0.000 0.959 59 R CB -0.127 30.120 30.300 -0.088 0.000 0.856 59 R HN 0.469 nan 8.270 nan 0.000 0.437 60 E N -0.252 119.978 120.200 0.050 0.000 2.106 60 E HA -0.176 4.178 4.350 0.006 0.000 0.192 60 E C 1.864 178.578 176.600 0.190 0.000 0.984 60 E CA 0.987 57.460 56.400 0.121 0.000 0.806 60 E CB -0.364 29.436 29.700 0.165 0.000 0.750 60 E HN 0.402 nan 8.360 nan 0.000 0.458 61 Y N 1.050 121.348 120.300 -0.004 0.000 2.145 61 Y HA -0.126 4.428 4.550 0.007 0.000 0.286 61 Y C 2.381 178.262 175.900 -0.033 0.000 1.145 61 Y CA 0.597 58.675 58.100 -0.037 0.000 1.148 61 Y CB -0.598 37.768 38.460 -0.157 0.000 0.981 61 Y HN -0.014 nan 8.280 nan 0.000 0.507 62 I N -0.079 120.546 120.570 0.092 0.000 2.163 62 I HA -0.374 3.800 4.170 0.006 0.000 0.243 62 I C 1.893 177.956 176.117 -0.089 0.000 1.085 62 I CA 1.504 62.658 61.300 -0.244 0.000 1.347 62 I CB -0.430 37.321 38.000 -0.415 0.000 1.044 62 I HN 0.217 nan 8.210 nan 0.000 0.408 63 N N 0.682 119.379 118.700 -0.006 0.000 2.166 63 N HA -0.158 4.585 4.740 0.006 0.000 0.186 63 N C 1.945 177.483 175.510 0.046 0.000 1.019 63 N CA 1.780 54.851 53.050 0.035 0.000 0.856 63 N CB -0.572 37.935 38.487 0.034 0.000 0.993 63 N HN 0.403 nan 8.380 nan 0.000 0.426 64 S N -0.081 115.636 115.700 0.029 0.000 2.547 64 S HA 0.033 4.506 4.470 0.006 0.000 0.235 64 S C 1.499 176.113 174.600 0.024 0.000 0.980 64 S CA 0.386 58.588 58.200 0.004 0.000 0.941 64 S CB -0.338 62.828 63.200 -0.057 0.000 0.763 64 S HN 0.252 nan 8.310 nan 0.000 0.532 65 L N 0.953 122.224 121.223 0.081 0.000 2.667 65 L HA 0.356 4.700 4.340 0.006 0.000 0.232 65 L C 1.352 178.332 176.870 0.184 0.000 1.138 65 L CA 0.142 55.077 54.840 0.158 0.000 0.921 65 L CB -0.713 41.532 42.059 0.311 0.000 1.180 65 L HN 0.490 nan 8.230 nan 0.000 0.487 66 E N 0.418 120.700 120.200 0.137 0.000 2.409 66 E HA 0.512 4.865 4.350 0.006 0.000 0.257 66 E C 0.404 177.050 176.600 0.077 0.000 1.150 66 E CA 0.375 56.846 56.400 0.118 0.000 0.942 66 E CB 0.256 30.010 29.700 0.090 0.000 0.979 66 E HN 0.177 nan 8.360 nan 0.000 0.447 67 M N 0.000 119.637 119.600 0.061 0.000 2.572 67 M HA 0.000 4.484 4.480 0.006 0.000 0.227 67 M CA 0.000 55.324 55.300 0.040 0.000 0.988 67 M CB 0.000 32.618 32.600 0.031 0.000 1.302 67 M HN 0.000 nan 8.290 nan 0.000 0.411