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 3i9c_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.293 177.300 -0.011 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.007 0.000 0.726 3 K N 0.351 120.743 120.400 -0.013 0.000 2.591 3 K HA 0.109 4.429 4.320 0.000 0.000 0.280 3 K C 0.495 177.084 176.600 -0.018 0.000 0.964 3 K CA 0.574 56.850 56.287 -0.019 0.000 1.014 3 K CB 0.066 32.553 32.500 -0.020 0.000 0.877 3 K HN 0.327 nan 8.250 nan 0.000 0.502 4 M N 2.727 122.313 119.600 -0.023 0.000 2.180 4 M HA 0.098 4.578 4.480 0.000 0.000 0.358 4 M C 0.105 176.395 176.300 -0.017 0.000 1.233 4 M CA 0.036 55.325 55.300 -0.019 0.000 1.114 4 M CB 0.997 33.583 32.600 -0.024 0.000 1.594 4 M HN 0.322 nan 8.290 nan 0.000 0.467 5 K N 0.825 121.221 120.400 -0.006 0.000 2.168 5 K HA 0.132 4.452 4.320 0.000 0.000 0.258 5 K C 1.211 177.817 176.600 0.010 0.000 1.010 5 K CA -0.075 56.210 56.287 -0.004 0.000 0.929 5 K CB 0.774 33.272 32.500 -0.004 0.000 0.998 5 K HN 0.708 nan 8.250 nan 0.000 0.479 6 T N -1.994 112.567 114.554 0.012 0.000 3.054 6 T HA -0.111 4.239 4.350 0.000 0.000 0.259 6 T C 0.337 175.109 174.700 0.121 0.000 1.092 6 T CA 0.322 62.443 62.100 0.035 0.000 1.121 6 T CB -0.164 68.712 68.868 0.013 0.000 0.912 6 T HN 0.798 nan 8.240 nan 0.000 0.489 7 H N 1.207 120.265 119.070 -0.020 0.000 3.371 7 H HA -0.080 4.476 4.556 -0.000 0.000 0.368 7 H C -0.069 175.251 175.328 -0.013 0.000 1.178 7 H CA 0.236 56.275 56.048 -0.015 0.000 1.191 7 H CB -1.050 28.703 29.762 -0.016 0.000 1.547 7 H HN 0.208 nan 8.280 nan 0.000 0.411 8 K N 2.052 122.405 120.400 -0.079 0.000 2.442 8 K HA 0.001 4.321 4.320 0.000 0.000 0.198 8 K C 2.244 178.854 176.600 0.017 0.000 1.044 8 K CA 0.944 57.221 56.287 -0.017 0.000 0.948 8 K CB -0.357 32.114 32.500 -0.048 0.000 0.762 8 K HN 0.611 nan 8.250 nan 0.000 0.472 9 G N 0.966 109.727 108.800 -0.065 0.000 2.462 9 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 9 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 9 G C 1.487 176.525 174.900 0.230 0.000 1.121 9 G CA 1.065 46.229 45.100 0.107 0.000 0.758 9 G HN 0.421 nan 8.290 nan 0.000 0.559 10 A N -0.281 122.721 122.820 0.304 0.000 2.055 10 A HA 0.356 4.676 4.320 0.000 0.000 0.205 10 A C 1.901 179.525 177.584 0.068 0.000 1.235 10 A CA 0.931 53.036 52.037 0.114 0.000 0.822 10 A CB -0.009 18.997 19.000 0.011 0.000 0.903 10 A HN 0.261 nan 8.150 nan 0.000 0.473 11 K N 0.320 120.770 120.400 0.082 0.000 2.616 11 K HA -0.012 4.308 4.320 0.000 0.000 0.192 11 K C 0.562 177.180 176.600 0.031 0.000 1.031 11 K CA 0.821 57.134 56.287 0.043 0.000 1.004 11 K CB -0.097 32.426 32.500 0.039 0.000 0.810 11 K HN 0.411 nan 8.250 nan 0.000 0.497 12 K N -0.817 119.604 120.400 0.036 0.000 2.438 12 K HA 0.154 4.474 4.320 0.000 0.000 0.206 12 K C 0.849 177.462 176.600 0.021 0.000 1.081 12 K CA -0.147 56.155 56.287 0.025 0.000 1.053 12 K CB 0.881 33.395 32.500 0.023 0.000 0.908 12 K HN 0.023 nan 8.250 nan 0.000 0.556 13 R N -0.074 120.437 120.500 0.019 0.000 2.513 13 R HA 0.213 4.553 4.340 0.000 0.000 0.245 13 R C 0.337 176.629 176.300 -0.013 0.000 0.908 13 R CA 0.091 56.197 56.100 0.009 0.000 1.023 13 R CB 1.064 31.373 30.300 0.015 0.000 1.338 13 R HN -0.140 nan 8.270 nan 0.000 0.575 14 V N 0.704 120.607 119.914 -0.018 0.000 3.156 14 V HA 0.503 4.623 4.120 0.000 0.000 0.311 14 V C -0.944 175.133 176.094 -0.029 0.000 1.208 14 V CA -1.016 61.257 62.300 -0.044 0.000 1.063 14 V CB 2.565 34.349 31.823 -0.065 0.000 1.098 14 V HN 0.037 nan 8.190 nan 0.000 0.452 15 K N 0.160 120.536 120.400 -0.041 0.000 2.568 15 K HA 0.650 4.970 4.320 0.000 0.000 0.273 15 K C -2.234 174.349 176.600 -0.028 0.000 0.951 15 K CA -0.655 55.619 56.287 -0.022 0.000 0.854 15 K CB 2.367 34.859 32.500 -0.014 0.000 1.424 15 K HN 0.635 nan 8.250 nan 0.000 0.427 16 I N 2.834 123.399 120.570 -0.010 0.000 2.392 16 I HA 0.222 4.392 4.170 0.000 0.000 0.295 16 I C 0.610 176.722 176.117 -0.009 0.000 0.985 16 I CA -0.701 60.594 61.300 -0.009 0.000 1.221 16 I CB 1.962 39.970 38.000 0.014 0.000 1.366 16 I HN 0.782 nan 8.210 nan 0.000 0.467 17 T N 2.359 116.903 114.554 -0.017 0.000 2.816 17 T HA 0.374 4.724 4.350 0.000 0.000 0.282 17 T C 1.196 175.885 174.700 -0.018 0.000 0.993 17 T CA -0.083 62.007 62.100 -0.015 0.000 0.994 17 T CB 1.591 70.449 68.868 -0.016 0.000 1.025 17 T HN 0.656 nan 8.240 nan 0.000 0.529 18 A N 1.411 124.220 122.820 -0.019 0.000 1.908 18 A HA -0.050 4.270 4.320 0.000 0.000 0.218 18 A C 2.727 180.293 177.584 -0.031 0.000 1.181 18 A CA 2.408 54.428 52.037 -0.027 0.000 0.627 18 A CB -1.578 17.408 19.000 -0.024 0.000 0.818 18 A HN 1.219 nan 8.150 nan 0.000 0.445 19 S N -1.887 113.799 115.700 -0.023 0.000 2.348 19 S HA 0.259 4.729 4.470 0.000 0.000 0.221 19 S C 1.562 176.149 174.600 -0.022 0.000 1.033 19 S CA 2.041 60.227 58.200 -0.022 0.000 1.010 19 S CB -0.334 62.857 63.200 -0.015 0.000 0.891 19 S HN 1.607 nan 8.310 nan 0.000 0.442 20 G N 0.622 109.410 108.800 -0.019 0.000 3.724 20 G HA2 0.033 3.993 3.960 0.000 0.000 0.212 20 G HA3 0.033 3.993 3.960 0.000 0.000 0.212 20 G C -0.234 174.656 174.900 -0.016 0.000 0.928 20 G CA -0.294 44.797 45.100 -0.015 0.000 0.879 20 G HN 0.524 nan 8.290 nan 0.000 0.424 21 K N 0.542 120.930 120.400 -0.019 0.000 2.505 21 K HA 0.350 4.670 4.320 0.000 0.000 0.272 21 K C -0.163 176.412 176.600 -0.041 0.000 0.963 21 K CA 0.440 56.710 56.287 -0.028 0.000 0.932 21 K CB 0.903 33.388 32.500 -0.024 0.000 0.924 21 K HN 0.059 nan 8.250 nan 0.000 0.520 22 V N 1.517 121.391 119.914 -0.066 0.000 2.581 22 V HA 0.441 4.561 4.120 0.000 0.000 0.303 22 V C -0.507 175.496 176.094 -0.152 0.000 1.041 22 V CA -0.789 61.455 62.300 -0.093 0.000 0.907 22 V CB 1.801 33.564 31.823 -0.099 0.000 0.994 22 V HN 0.508 nan 8.190 nan 0.000 0.442 23 V N 2.108 121.927 119.914 -0.159 0.000 2.888 23 V HA 0.993 5.113 4.120 0.000 0.000 0.309 23 V C -0.119 175.844 176.094 -0.217 0.000 1.114 23 V CA -0.414 61.751 62.300 -0.226 0.000 0.940 23 V CB 1.509 33.262 31.823 -0.116 0.000 1.021 23 V HN 1.156 nan 8.190 nan 0.000 0.426 24 A N 3.037 125.653 122.820 -0.341 0.000 2.567 24 A HA 0.970 5.290 4.320 0.000 0.000 0.289 24 A C -0.779 176.867 177.584 0.103 0.000 1.177 24 A CA -0.859 51.089 52.037 -0.149 0.000 0.694 24 A CB 1.495 20.397 19.000 -0.163 0.000 1.292 24 A HN 0.733 nan 8.150 nan 0.000 0.425 25 M N 0.925 120.638 119.600 0.189 0.000 2.167 25 M HA 0.241 4.721 4.480 0.000 0.000 0.300 25 M C 0.668 177.241 176.300 0.455 0.000 1.171 25 M CA 0.497 55.955 55.300 0.264 0.000 1.171 25 M CB 0.207 32.875 32.600 0.114 0.000 1.396 25 M HN 0.558 nan 8.290 nan 0.000 0.466 26 K N 0.332 120.821 120.400 0.148 0.000 2.090 26 K HA 0.488 4.808 4.320 0.000 0.000 0.250 26 K C -0.495 176.091 176.600 -0.024 0.000 1.004 26 K CA -0.079 56.131 56.287 -0.128 0.000 0.919 26 K CB 0.891 33.257 32.500 -0.223 0.000 1.045 26 K HN 0.867 nan 8.250 nan 0.000 0.471 27 T N -3.232 111.288 114.554 -0.056 0.000 2.883 27 T HA 0.637 4.987 4.350 0.000 0.000 0.284 27 T C 0.850 175.530 174.700 -0.034 0.000 1.041 27 T CA -0.119 61.971 62.100 -0.016 0.000 1.007 27 T CB 1.787 70.666 68.868 0.019 0.000 1.220 27 T HN 0.629 nan 8.240 nan 0.000 0.552 28 G N 0.260 109.051 108.800 -0.015 0.000 2.259 28 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 28 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 28 G C 0.572 175.472 174.900 0.000 0.000 1.001 28 G CA 0.741 45.835 45.100 -0.009 0.000 0.627 28 G HN 0.949 nan 8.290 nan 0.000 0.501 29 K N 0.069 120.462 120.400 -0.013 0.000 2.218 29 K HA 0.401 4.721 4.320 0.000 0.000 0.222 29 K C 1.894 178.475 176.600 -0.031 0.000 1.030 29 K CA 1.075 57.358 56.287 -0.008 0.000 0.946 29 K CB 0.092 32.579 32.500 -0.021 0.000 1.000 29 K HN 0.272 nan 8.250 nan 0.000 0.461 30 R N -0.209 120.228 120.500 -0.104 0.000 2.921 30 R HA -0.239 4.101 4.340 0.000 0.000 0.193 30 R C -0.587 175.448 176.300 -0.443 0.000 0.860 30 R CA 2.553 58.519 56.100 -0.223 0.000 1.474 30 R CB -1.669 28.575 30.300 -0.093 0.000 0.643 30 R HN 0.722 nan 8.270 nan 0.000 0.634 31 H N 0.457 119.545 119.070 0.030 0.000 2.734 31 H HA 0.220 4.776 4.556 -0.000 0.000 0.247 31 H C 0.444 175.795 175.328 0.037 0.000 1.415 31 H CA 0.058 56.125 56.048 0.032 0.000 1.514 31 H CB -0.098 29.679 29.762 0.026 0.000 1.841 31 H HN 0.321 nan 8.280 nan 0.000 0.609 32 L N 0.097 121.406 121.223 0.142 0.000 2.013 32 L HA -0.111 4.229 4.340 0.000 0.000 0.183 32 L C 0.247 177.193 176.870 0.127 0.000 0.683 32 L CA 1.295 56.202 54.840 0.112 0.000 1.511 32 L CB -0.619 41.500 42.059 0.101 0.000 1.271 32 L HN 0.311 nan 8.230 nan 0.000 0.461 33 N N -2.941 115.860 118.700 0.167 0.000 2.324 33 N HA 0.106 4.846 4.740 0.000 0.000 0.235 33 N C 0.731 176.528 175.510 0.477 0.000 1.162 33 N CA 0.680 53.874 53.050 0.239 0.000 0.834 33 N CB 1.086 39.723 38.487 0.251 0.000 1.354 33 N HN 0.877 nan 8.380 nan 0.000 0.471 34 W N -0.373 120.936 121.300 0.016 0.000 0.259 34 W HA -0.215 4.445 4.660 0.000 0.000 0.210 34 W C 0.441 176.965 176.519 0.007 0.000 0.903 34 W CA 0.529 57.881 57.345 0.011 0.000 0.317 34 W CB -1.587 27.877 29.460 0.008 0.000 1.855 34 W HN 0.065 nan 8.180 nan 0.000 0.383 35 Q N 3.792 123.158 119.800 -0.723 0.000 2.615 35 Q HA 0.017 4.357 4.340 0.000 0.000 0.220 35 Q C 0.849 176.644 176.000 -0.342 0.000 0.981 35 Q CA 1.389 56.701 55.803 -0.820 0.000 0.939 35 Q CB -0.196 28.291 28.738 -0.419 0.000 0.982 35 Q HN 0.177 nan 8.270 nan 0.000 0.550 36 K N 0.663 120.952 120.400 -0.185 0.000 2.237 36 K HA 0.215 4.535 4.320 0.000 0.000 0.270 36 K C -0.074 176.464 176.600 -0.103 0.000 1.015 36 K CA 0.072 56.303 56.287 -0.094 0.000 0.949 36 K CB 1.073 33.561 32.500 -0.020 0.000 0.976 36 K HN 0.234 nan 8.250 nan 0.000 0.472 37 S N -0.317 115.336 115.700 -0.079 0.000 2.549 37 S HA 0.390 4.860 4.470 0.000 0.000 0.297 37 S C 1.364 175.938 174.600 -0.043 0.000 1.115 37 S CA -0.409 57.749 58.200 -0.069 0.000 1.059 37 S CB 1.624 64.783 63.200 -0.068 0.000 1.046 37 S HN 0.695 nan 8.310 nan 0.000 0.506 38 G N 2.239 111.018 108.800 -0.035 0.000 2.833 38 G HA2 -0.320 3.640 3.960 0.000 0.000 0.226 38 G HA3 -0.320 3.640 3.960 0.000 0.000 0.226 38 G C 0.527 175.415 174.900 -0.020 0.000 1.228 38 G CA 1.305 46.392 45.100 -0.021 0.000 0.779 38 G HN 0.985 nan 8.290 nan 0.000 0.651 39 K N 1.045 121.431 120.400 -0.024 0.000 2.451 39 K HA 0.121 4.441 4.320 0.000 0.000 0.280 39 K C -0.274 176.309 176.600 -0.029 0.000 1.020 39 K CA 0.549 56.821 56.287 -0.024 0.000 1.008 39 K CB 0.273 32.758 32.500 -0.025 0.000 0.917 39 K HN 0.171 nan 8.250 nan 0.000 0.478 40 E N 3.337 123.520 120.200 -0.029 0.000 2.276 40 E HA -0.175 4.175 4.350 0.000 0.000 0.222 40 E C -0.395 176.189 176.600 -0.026 0.000 1.229 40 E CA 0.793 57.173 56.400 -0.033 0.000 0.684 40 E CB -1.243 28.435 29.700 -0.037 0.000 1.198 40 E HN 0.705 nan 8.360 nan 0.000 0.400 41 I N -1.448 119.110 120.570 -0.019 0.000 4.907 41 I HA -0.107 4.063 4.170 0.000 0.000 0.342 41 I C 1.538 177.653 176.117 -0.003 0.000 0.627 41 I CA 0.920 62.217 61.300 -0.005 0.000 1.565 41 I CB -0.558 37.443 38.000 0.000 0.000 3.239 41 I HN 0.296 nan 8.210 nan 0.000 1.004 42 R N 1.121 121.616 120.500 -0.009 0.000 2.090 42 R HA 0.081 4.421 4.340 0.000 0.000 0.219 42 R C 1.785 178.078 176.300 -0.013 0.000 1.100 42 R CA 1.211 57.307 56.100 -0.006 0.000 0.991 42 R CB 0.117 30.413 30.300 -0.008 0.000 0.893 42 R HN 0.390 nan 8.270 nan 0.000 0.443 43 Q N 0.433 120.219 119.800 -0.023 0.000 2.079 43 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 43 Q C 1.454 177.425 176.000 -0.048 0.000 0.974 43 Q CA 0.901 56.683 55.803 -0.036 0.000 0.840 43 Q CB 0.062 28.773 28.738 -0.045 0.000 0.898 43 Q HN 0.150 nan 8.270 nan 0.000 0.430 44 K N 0.311 120.683 120.400 -0.046 0.000 2.585 44 K HA -0.038 4.282 4.320 0.000 0.000 0.194 44 K C 1.427 178.007 176.600 -0.033 0.000 1.037 44 K CA 0.745 57.000 56.287 -0.055 0.000 0.964 44 K CB -0.227 32.249 32.500 -0.040 0.000 0.787 44 K HN 0.231 nan 8.250 nan 0.000 0.488 45 G N 0.679 109.469 108.800 -0.017 0.000 3.523 45 G HA2 0.068 4.028 3.960 0.000 0.000 0.270 45 G HA3 0.068 4.028 3.960 0.000 0.000 0.270 45 G C 0.739 175.648 174.900 0.016 0.000 1.134 45 G CA -0.338 44.763 45.100 0.001 0.000 0.825 45 G HN 0.121 nan 8.290 nan 0.000 0.534 46 R N -0.439 120.071 120.500 0.017 0.000 2.893 46 R HA 0.711 5.051 4.340 0.000 0.000 0.159 46 R C -0.131 176.239 176.300 0.116 0.000 1.366 46 R CA -0.501 55.627 56.100 0.047 0.000 0.929 46 R CB 0.778 31.097 30.300 0.031 0.000 1.796 46 R HN 0.004 nan 8.270 nan 0.000 0.464 47 K N -0.589 119.917 120.400 0.176 0.000 2.318 47 K HA 0.492 4.812 4.320 0.000 0.000 0.265 47 K C -1.340 175.596 176.600 0.561 0.000 1.055 47 K CA -0.621 55.878 56.287 0.353 0.000 0.896 47 K CB 1.952 34.547 32.500 0.159 0.000 1.479 47 K HN 0.321 nan 8.250 nan 0.000 0.449 48 F N -2.969 116.979 119.950 -0.002 0.000 3.826 48 F HA 0.519 5.046 4.527 -0.000 0.000 0.329 48 F C -0.817 174.982 175.800 -0.002 0.000 1.070 48 F CA -0.950 57.048 58.000 -0.002 0.000 0.835 48 F CB -0.546 38.452 39.000 -0.003 0.000 1.686 48 F HN 0.235 nan 8.300 nan 0.000 0.499 49 V N -0.382 119.512 119.914 -0.034 0.000 7.034 49 V HA 0.609 4.729 4.120 0.000 0.000 0.237 49 V C 0.004 176.007 176.094 -0.152 0.000 1.632 49 V CA 0.305 62.520 62.300 -0.142 0.000 0.733 49 V CB 1.000 32.807 31.823 -0.026 0.000 1.824 49 V HN 0.854 nan 8.190 nan 0.000 0.333 50 L N -2.316 118.889 121.223 -0.030 0.000 1.651 50 L HA 0.614 4.954 4.340 0.000 0.000 0.082 50 L C 0.344 177.225 176.870 0.017 0.000 1.660 50 L CA 0.520 55.360 54.840 -0.000 0.000 1.005 50 L CB 0.257 42.286 42.059 -0.050 0.000 1.874 50 L HN 0.722 nan 8.230 nan 0.000 0.416 51 A N -0.304 122.515 122.820 -0.002 0.000 3.532 51 A HA 0.045 4.365 4.320 0.000 0.000 0.066 51 A C 0.388 177.970 177.584 -0.004 0.000 1.307 51 A CA 0.404 52.443 52.037 0.003 0.000 1.257 51 A CB -0.710 18.298 19.000 0.014 0.000 0.953 51 A HN 0.152 nan 8.150 nan 0.000 0.444 52 K N 1.470 121.869 120.400 -0.002 0.000 2.007 52 K HA 0.146 4.466 4.320 0.000 0.000 0.206 52 K C -1.724 174.869 176.600 -0.011 0.000 1.047 52 K CA 1.735 58.019 56.287 -0.005 0.000 0.937 52 K CB -0.888 31.611 32.500 -0.002 0.000 0.718 52 K HN 0.539 nan 8.250 nan 0.000 0.438 53 P HA 0.001 nan 4.420 nan 0.000 0.235 53 P C -0.443 176.837 177.300 -0.034 0.000 1.765 53 P CA 0.456 63.543 63.100 -0.022 0.000 1.034 53 P CB 0.250 31.940 31.700 -0.017 0.000 1.984 54 E N 1.355 121.535 120.200 -0.032 0.000 2.481 54 E HA 0.039 4.389 4.350 0.000 0.000 0.198 54 E C 1.393 177.969 176.600 -0.039 0.000 1.027 54 E CA 0.157 56.534 56.400 -0.039 0.000 0.900 54 E CB -0.425 29.258 29.700 -0.028 0.000 0.993 54 E HN 0.175 nan 8.360 nan 0.000 0.482 55 A N 1.661 124.459 122.820 -0.038 0.000 1.985 55 A HA -0.328 3.992 4.320 0.000 0.000 0.223 55 A C 1.913 179.462 177.584 -0.057 0.000 1.189 55 A CA 2.186 54.198 52.037 -0.042 0.000 0.658 55 A CB -0.626 18.348 19.000 -0.043 0.000 0.820 55 A HN 0.281 nan 8.150 nan 0.000 0.464 56 E N -0.361 119.797 120.200 -0.070 0.000 2.086 56 E HA -0.252 4.098 4.350 0.000 0.000 0.205 56 E C 2.108 178.670 176.600 -0.064 0.000 1.027 56 E CA 1.810 58.158 56.400 -0.087 0.000 0.830 56 E CB -0.350 29.301 29.700 -0.082 0.000 0.751 56 E HN 0.669 nan 8.360 nan 0.000 0.456 57 R N -0.077 120.399 120.500 -0.041 0.000 2.134 57 R HA -0.201 4.139 4.340 0.000 0.000 0.248 57 R C 2.509 178.798 176.300 -0.018 0.000 1.143 57 R CA 1.720 57.810 56.100 -0.017 0.000 0.957 57 R CB -0.755 29.543 30.300 -0.003 0.000 0.867 57 R HN 0.281 nan 8.270 nan 0.000 0.441 58 I N 0.697 121.252 120.570 -0.026 0.000 2.423 58 I HA -0.270 3.900 4.170 0.000 0.000 0.254 58 I C 1.961 178.054 176.117 -0.040 0.000 1.151 58 I CA 1.379 62.663 61.300 -0.027 0.000 1.421 58 I CB -0.053 37.931 38.000 -0.026 0.000 1.079 58 I HN 0.170 nan 8.210 nan 0.000 0.431 59 K N 0.017 120.384 120.400 -0.056 0.000 2.365 59 K HA 0.055 4.375 4.320 0.000 0.000 0.197 59 K C 1.870 178.448 176.600 -0.037 0.000 1.042 59 K CA 0.507 56.756 56.287 -0.064 0.000 0.987 59 K CB 0.293 32.706 32.500 -0.145 0.000 0.779 59 K HN 0.286 nan 8.250 nan 0.000 0.484 60 L N 0.404 121.606 121.223 -0.035 0.000 2.168 60 L HA -0.043 4.297 4.340 0.000 0.000 0.203 60 L C 1.061 177.897 176.870 -0.057 0.000 1.078 60 L CA 0.338 55.164 54.840 -0.023 0.000 0.780 60 L CB -0.586 41.471 42.059 -0.004 0.000 0.939 60 L HN 0.108 nan 8.230 nan 0.000 0.451 61 L N -1.588 119.590 121.223 -0.075 0.000 4.097 61 L HA -0.439 3.901 4.340 0.000 0.000 0.053 61 L C 1.823 178.476 176.870 -0.361 0.000 3.753 61 L CA 2.178 56.921 54.840 -0.163 0.000 1.255 61 L CB -2.077 39.910 42.059 -0.121 0.000 3.173 61 L HN 0.007 nan 8.230 nan 0.000 0.791 62 L N -0.141 120.902 121.223 -0.301 0.000 1.965 62 L HA -0.206 4.134 4.340 0.000 0.000 0.226 62 L C 0.265 176.929 176.870 -0.342 0.000 1.083 62 L CA 2.433 57.065 54.840 -0.347 0.000 0.790 62 L CB -2.082 39.874 42.059 -0.171 0.000 0.898 62 L HN 0.459 nan 8.230 nan 0.000 0.439 63 P HA -0.151 nan 4.420 nan 0.000 0.222 63 P C -0.200 177.143 177.300 0.072 0.000 1.142 63 P CA 0.803 63.882 63.100 -0.035 0.000 0.788 63 P CB -0.005 31.690 31.700 -0.008 0.000 0.767 64 Y N -2.644 117.655 120.300 -0.002 0.000 2.930 64 Y HA -0.312 4.238 4.550 0.000 0.000 0.460 64 Y C 1.261 177.156 175.900 -0.007 0.000 1.220 64 Y CA 0.400 58.497 58.100 -0.006 0.000 2.375 64 Y CB -2.077 36.380 38.460 -0.005 0.000 1.258 64 Y HN 0.005 nan 8.280 nan 0.000 0.628 65 E N 0.000 120.325 120.200 0.209 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 56.448 56.400 0.081 0.000 0.976 65 E CB 0.000 29.724 29.700 0.041 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440