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 2j03_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 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.107 63.100 0.011 0.000 0.800 2 P CB 0.000 31.706 31.700 0.009 0.000 0.726 3 K N 2.383 122.792 120.400 0.015 0.000 5.128 3 K HA -0.152 4.168 4.320 0.000 0.000 0.371 3 K C 0.437 177.050 176.600 0.022 0.000 0.786 3 K CA 0.676 56.974 56.287 0.019 0.000 0.982 3 K CB -0.661 31.849 32.500 0.016 0.000 1.986 3 K HN 0.453 nan 8.250 nan 0.000 0.340 4 M N 2.587 122.203 119.600 0.027 0.000 2.248 4 M HA -0.066 4.414 4.480 0.000 0.000 0.343 4 M C 0.702 177.022 176.300 0.034 0.000 1.243 4 M CA 1.097 56.415 55.300 0.030 0.000 1.025 4 M CB 0.238 32.858 32.600 0.034 0.000 1.759 4 M HN 0.181 nan 8.290 nan 0.000 0.452 5 K N 1.524 121.943 120.400 0.033 0.000 2.174 5 K HA 0.245 4.565 4.320 0.000 0.000 0.275 5 K C 0.227 176.855 176.600 0.047 0.000 1.015 5 K CA -0.478 55.828 56.287 0.032 0.000 0.933 5 K CB 0.957 33.470 32.500 0.021 0.000 1.025 5 K HN 0.673 nan 8.250 nan 0.000 0.463 6 T N -0.514 114.068 114.554 0.047 0.000 2.907 6 T HA -0.026 4.324 4.350 0.000 0.000 0.298 6 T C 0.232 174.979 174.700 0.078 0.000 1.017 6 T CA -0.558 61.583 62.100 0.069 0.000 1.118 6 T CB 0.608 69.513 68.868 0.061 0.000 0.948 6 T HN 0.545 nan 8.240 nan 0.000 0.531 7 H N 4.311 123.388 119.070 0.012 0.000 3.109 7 H HA 0.157 4.713 4.556 0.000 0.000 0.266 7 H C 0.955 176.287 175.328 0.008 0.000 1.334 7 H CA -0.520 55.533 56.048 0.008 0.000 1.456 7 H CB 0.375 30.140 29.762 0.004 0.000 1.587 7 H HN 0.634 nan 8.280 nan 0.000 0.500 8 K N 3.428 123.713 120.400 -0.192 0.000 2.030 8 K HA -0.196 4.124 4.320 0.000 0.000 0.222 8 K C 2.119 178.660 176.600 -0.098 0.000 1.056 8 K CA 1.522 57.732 56.287 -0.129 0.000 0.957 8 K CB -1.045 31.373 32.500 -0.137 0.000 0.727 8 K HN 0.761 nan 8.250 nan 0.000 0.452 9 G N 1.063 109.711 108.800 -0.253 0.000 2.574 9 G HA2 -0.339 3.621 3.960 0.000 0.000 0.220 9 G HA3 -0.339 3.621 3.960 0.000 0.000 0.220 9 G C 1.736 176.743 174.900 0.178 0.000 1.173 9 G CA 2.358 47.447 45.100 -0.019 0.000 0.772 9 G HN 0.484 nan 8.290 nan 0.000 0.585 10 A N 0.607 123.715 122.820 0.480 0.000 1.908 10 A HA -0.096 4.224 4.320 0.000 0.000 0.218 10 A C 2.250 179.911 177.584 0.130 0.000 1.181 10 A CA 2.346 54.533 52.037 0.251 0.000 0.627 10 A CB -0.507 18.605 19.000 0.186 0.000 0.818 10 A HN 0.465 nan 8.150 nan 0.000 0.445 11 K N 0.071 120.546 120.400 0.124 0.000 2.057 11 K HA -0.159 4.161 4.320 0.000 0.000 0.207 11 K C 1.749 178.377 176.600 0.046 0.000 1.049 11 K CA 1.639 57.967 56.287 0.068 0.000 0.931 11 K CB -0.177 32.355 32.500 0.054 0.000 0.714 11 K HN 0.470 nan 8.250 nan 0.000 0.440 12 K N 0.209 120.633 120.400 0.040 0.000 2.362 12 K HA -0.112 4.208 4.320 0.000 0.000 0.200 12 K C 1.331 177.945 176.600 0.023 0.000 1.046 12 K CA 1.078 57.379 56.287 0.023 0.000 0.952 12 K CB 0.079 32.585 32.500 0.011 0.000 0.753 12 K HN 0.343 nan 8.250 nan 0.000 0.466 13 R N -0.288 120.232 120.500 0.033 0.000 2.549 13 R HA 0.234 4.574 4.340 0.000 0.000 0.344 13 R C -0.360 175.951 176.300 0.018 0.000 0.979 13 R CA -0.160 55.953 56.100 0.021 0.000 1.140 13 R CB 0.723 31.034 30.300 0.018 0.000 1.377 13 R HN -0.163 nan 8.270 nan 0.000 0.541 14 V N 1.479 121.407 119.914 0.024 0.000 2.808 14 V HA 0.310 4.430 4.120 0.000 0.000 0.308 14 V C -1.076 175.032 176.094 0.023 0.000 1.099 14 V CA -0.974 61.337 62.300 0.019 0.000 0.920 14 V CB 2.830 34.661 31.823 0.014 0.000 1.014 14 V HN 0.106 nan 8.190 nan 0.000 0.425 15 K N 4.366 124.779 120.400 0.023 0.000 2.274 15 K HA 0.632 4.952 4.320 0.000 0.000 0.262 15 K C -0.976 175.639 176.600 0.024 0.000 0.961 15 K CA -0.590 55.712 56.287 0.025 0.000 0.833 15 K CB 1.784 34.299 32.500 0.026 0.000 1.102 15 K HN 0.777 nan 8.250 nan 0.000 0.436 16 I N 5.619 126.201 120.570 0.021 0.000 2.304 16 I HA 0.127 4.297 4.170 0.000 0.000 0.291 16 I C 0.800 176.927 176.117 0.016 0.000 1.018 16 I CA -0.238 61.070 61.300 0.013 0.000 1.260 16 I CB 1.109 39.107 38.000 -0.002 0.000 1.390 16 I HN 0.927 nan 8.210 nan 0.000 0.475 17 T N 4.537 119.101 114.554 0.016 0.000 5.744 17 T HA 0.097 4.447 4.350 0.000 0.000 0.434 17 T C 1.058 175.765 174.700 0.013 0.000 0.921 17 T CA 0.707 62.816 62.100 0.016 0.000 0.879 17 T CB -0.117 68.758 68.868 0.012 0.000 1.189 17 T HN 0.714 nan 8.240 nan 0.000 0.374 18 A N 0.451 123.276 122.820 0.009 0.000 2.042 18 A HA 0.313 4.633 4.320 0.000 0.000 0.207 18 A C 2.432 180.016 177.584 0.000 0.000 1.598 18 A CA 0.865 52.908 52.037 0.010 0.000 0.818 18 A CB -0.849 18.157 19.000 0.011 0.000 1.169 18 A HN 1.071 nan 8.150 nan 0.000 0.548 19 S N -0.337 115.360 115.700 -0.005 0.000 2.571 19 S HA 0.294 4.764 4.470 0.000 0.000 0.245 19 S C 1.265 175.856 174.600 -0.015 0.000 0.976 19 S CA 1.257 59.450 58.200 -0.011 0.000 0.954 19 S CB -0.828 62.363 63.200 -0.016 0.000 0.756 19 S HN 2.153 nan 8.310 nan 0.000 0.535 20 G N 0.262 109.053 108.800 -0.015 0.000 2.140 20 G HA2 -0.195 3.765 3.960 0.000 0.000 0.211 20 G HA3 -0.195 3.765 3.960 0.000 0.000 0.211 20 G C -0.276 174.617 174.900 -0.012 0.000 1.013 20 G CA -0.199 44.887 45.100 -0.024 0.000 0.705 20 G HN 0.584 nan 8.290 nan 0.000 0.508 21 K N -0.048 120.352 120.400 0.000 0.000 2.156 21 K HA 0.605 4.925 4.320 0.000 0.000 0.271 21 K C 0.065 176.681 176.600 0.027 0.000 0.995 21 K CA -0.804 55.496 56.287 0.021 0.000 0.890 21 K CB 2.569 35.086 32.500 0.028 0.000 1.073 21 K HN 0.006 nan 8.250 nan 0.000 0.454 22 V N 3.788 123.725 119.914 0.037 0.000 2.406 22 V HA 0.217 4.337 4.120 0.000 0.000 0.272 22 V C -0.389 175.734 176.094 0.049 0.000 1.043 22 V CA -0.567 61.750 62.300 0.029 0.000 0.915 22 V CB 1.397 33.227 31.823 0.012 0.000 0.988 22 V HN 0.435 nan 8.190 nan 0.000 0.466 23 V N 4.683 124.622 119.914 0.041 0.000 2.588 23 V HA 0.933 5.053 4.120 0.000 0.000 0.304 23 V C 0.130 176.241 176.094 0.028 0.000 1.042 23 V CA -0.222 62.108 62.300 0.050 0.000 0.877 23 V CB 1.650 33.510 31.823 0.063 0.000 0.996 23 V HN 1.016 nan 8.190 nan 0.000 0.425 24 A N 4.843 127.673 122.820 0.016 0.000 2.552 24 A HA 0.939 5.259 4.320 0.000 0.000 0.288 24 A C -0.391 177.192 177.584 -0.002 0.000 1.193 24 A CA -0.815 51.224 52.037 0.003 0.000 0.713 24 A CB 1.569 20.564 19.000 -0.009 0.000 1.305 24 A HN 0.586 nan 8.150 nan 0.000 0.424 25 M N 0.192 119.787 119.600 -0.007 0.000 1.738 25 M HA 0.306 4.786 4.480 0.000 0.000 0.184 25 M C -0.017 176.268 176.300 -0.025 0.000 1.265 25 M CA 0.383 55.677 55.300 -0.010 0.000 0.834 25 M CB -0.350 32.243 32.600 -0.012 0.000 1.163 25 M HN 0.455 nan 8.290 nan 0.000 0.436 26 K N 1.671 122.057 120.400 -0.024 0.000 2.307 26 K HA 0.298 4.618 4.320 0.000 0.000 0.263 26 K C -0.606 175.970 176.600 -0.041 0.000 0.973 26 K CA -0.221 56.043 56.287 -0.039 0.000 0.846 26 K CB 1.013 33.493 32.500 -0.033 0.000 1.100 26 K HN 0.803 nan 8.250 nan 0.000 0.438 27 T N -1.076 113.445 114.554 -0.055 0.000 2.918 27 T HA 0.471 4.821 4.350 0.000 0.000 0.302 27 T C 1.083 175.742 174.700 -0.070 0.000 1.045 27 T CA 0.558 62.627 62.100 -0.052 0.000 1.114 27 T CB 1.267 70.101 68.868 -0.056 0.000 0.965 27 T HN 0.760 nan 8.240 nan 0.000 0.540 28 G N 2.192 110.958 108.800 -0.057 0.000 2.697 28 G HA2 -0.233 3.727 3.960 0.000 0.000 0.200 28 G HA3 -0.233 3.727 3.960 0.000 0.000 0.200 28 G C 0.809 175.699 174.900 -0.017 0.000 1.106 28 G CA 0.403 45.441 45.100 -0.104 0.000 0.748 28 G HN 0.880 nan 8.290 nan 0.000 0.503 29 K N 0.880 121.305 120.400 0.043 0.000 2.284 29 K HA 0.158 4.478 4.320 0.000 0.000 0.198 29 K C 1.369 178.084 176.600 0.193 0.000 1.048 29 K CA 0.354 56.760 56.287 0.198 0.000 0.987 29 K CB 0.076 32.678 32.500 0.170 0.000 0.800 29 K HN 0.175 nan 8.250 nan 0.000 0.486 30 R N 2.488 123.039 120.500 0.085 0.000 4.591 30 R HA -0.194 4.146 4.340 0.000 0.000 0.174 30 R C -1.058 175.315 176.300 0.122 0.000 0.321 30 R CA 0.797 56.904 56.100 0.011 0.000 0.916 30 R CB -1.924 28.359 30.300 -0.028 0.000 0.952 30 R HN 0.315 nan 8.270 nan 0.000 0.264 31 H N 3.570 122.686 119.070 0.078 0.000 2.385 31 H HA -0.241 4.315 4.556 0.000 0.000 0.319 31 H C 1.233 176.611 175.328 0.083 0.000 0.985 31 H CA 0.658 56.743 56.048 0.062 0.000 1.067 31 H CB -1.066 28.719 29.762 0.038 0.000 1.610 31 H HN 0.543 nan 8.280 nan 0.000 0.361 32 L N 0.610 121.989 121.223 0.261 0.000 3.468 32 L HA -0.520 3.820 4.340 0.000 0.000 0.123 32 L C 2.327 179.348 176.870 0.252 0.000 4.220 32 L CA 2.921 57.938 54.840 0.296 0.000 0.847 32 L CB -1.291 40.768 42.059 0.000 0.000 3.393 32 L HN 0.954 nan 8.230 nan 0.000 0.599 33 N N -3.518 115.258 118.700 0.127 0.000 2.946 33 N HA -0.301 4.439 4.740 0.000 0.000 0.228 33 N C 0.875 176.476 175.510 0.152 0.000 0.873 33 N CA 1.906 55.022 53.050 0.109 0.000 1.029 33 N CB -1.512 37.049 38.487 0.123 0.000 1.047 33 N HN 0.718 nan 8.380 nan 0.000 0.612 34 W N 1.861 123.174 121.300 0.022 0.000 2.762 34 W HA 0.325 4.985 4.660 0.000 0.000 0.265 34 W C 0.939 177.465 176.519 0.012 0.000 1.263 34 W CA 2.107 59.460 57.345 0.014 0.000 1.411 34 W CB 0.158 29.626 29.460 0.013 0.000 1.065 34 W HN 0.365 nan 8.180 nan 0.000 0.609 35 Q N -0.402 119.119 119.800 -0.465 0.000 0.665 35 Q HA -0.234 4.106 4.340 0.000 0.000 0.258 35 Q C -0.371 175.075 176.000 -0.923 0.000 1.083 35 Q CA 0.585 56.038 55.803 -0.584 0.000 0.520 35 Q CB -1.369 27.176 28.738 -0.323 0.000 5.031 35 Q HN 0.137 nan 8.270 nan 0.000 0.325 36 K N 2.597 122.675 120.400 -0.537 0.000 2.237 36 K HA -0.094 4.226 4.320 0.000 0.000 0.249 36 K C 0.827 177.145 176.600 -0.471 0.000 1.351 36 K CA 0.742 56.788 56.287 -0.402 0.000 1.325 36 K CB -0.849 31.518 32.500 -0.222 0.000 0.752 36 K HN 0.582 nan 8.250 nan 0.000 0.510 37 S N 2.276 117.703 115.700 -0.455 0.000 4.339 37 S HA -0.262 4.208 4.470 0.000 0.000 0.345 37 S C 1.253 175.873 174.600 0.033 0.000 1.725 37 S CA 0.556 58.601 58.200 -0.260 0.000 1.902 37 S CB -0.431 62.716 63.200 -0.089 0.000 0.878 37 S HN 1.153 nan 8.310 nan 0.000 0.275 38 G N -0.744 108.141 108.800 0.143 0.000 3.216 38 G HA2 0.141 4.101 3.960 0.000 0.000 0.221 38 G HA3 0.141 4.101 3.960 0.000 0.000 0.221 38 G C 0.217 175.215 174.900 0.163 0.000 0.949 38 G CA 0.691 45.906 45.100 0.192 0.000 0.952 38 G HN 1.209 nan 8.290 nan 0.000 0.657 39 K N -0.549 119.932 120.400 0.135 0.000 3.426 39 K HA -0.254 4.066 4.320 0.000 0.000 0.315 39 K C 1.119 177.789 176.600 0.117 0.000 1.293 39 K CA 1.896 58.244 56.287 0.102 0.000 0.955 39 K CB -0.763 31.778 32.500 0.069 0.000 1.238 39 K HN 0.452 nan 8.250 nan 0.000 0.441 40 E N 1.134 121.444 120.200 0.183 0.000 2.060 40 E HA -0.052 4.298 4.350 0.000 0.000 0.189 40 E C 1.974 178.664 176.600 0.151 0.000 0.974 40 E CA 1.193 57.671 56.400 0.129 0.000 0.808 40 E CB -0.277 29.474 29.700 0.085 0.000 0.768 40 E HN 0.634 nan 8.360 nan 0.000 0.453 41 I N -0.200 120.552 120.570 0.303 0.000 2.182 41 I HA -0.378 3.792 4.170 0.000 0.000 0.248 41 I C 2.692 178.895 176.117 0.143 0.000 1.073 41 I CA 1.929 63.393 61.300 0.273 0.000 1.335 41 I CB -0.733 37.415 38.000 0.248 0.000 1.031 41 I HN -0.005 nan 8.210 nan 0.000 0.420 42 R N 1.643 122.209 120.500 0.111 0.000 2.097 42 R HA -0.195 4.145 4.340 0.000 0.000 0.236 42 R C 1.537 177.872 176.300 0.058 0.000 1.135 42 R CA 1.960 58.104 56.100 0.073 0.000 0.934 42 R CB -0.426 29.910 30.300 0.060 0.000 0.846 42 R HN 0.573 nan 8.270 nan 0.000 0.431 43 Q N 1.193 121.022 119.800 0.048 0.000 2.683 43 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 43 Q C -0.755 175.260 176.000 0.024 0.000 1.057 43 Q CA 0.677 56.498 55.803 0.030 0.000 0.959 43 Q CB 0.073 28.820 28.738 0.016 0.000 1.683 43 Q HN 0.049 nan 8.270 nan 0.000 0.423 44 K N 0.263 120.684 120.400 0.035 0.000 2.752 44 K HA 0.299 4.619 4.320 0.000 0.000 0.199 44 K C -0.045 176.575 176.600 0.032 0.000 1.069 44 K CA -0.194 56.111 56.287 0.030 0.000 1.033 44 K CB 1.269 33.795 32.500 0.043 0.000 1.229 44 K HN 0.315 nan 8.250 nan 0.000 0.572 45 G N 0.707 109.525 108.800 0.029 0.000 3.271 45 G HA2 0.423 4.383 3.960 0.000 0.000 0.174 45 G HA3 0.423 4.383 3.960 0.000 0.000 0.174 45 G C -0.476 174.442 174.900 0.030 0.000 1.385 45 G CA -0.367 44.753 45.100 0.033 0.000 0.979 45 G HN 0.330 nan 8.290 nan 0.000 0.610 46 R N -0.760 119.765 120.500 0.041 0.000 2.875 46 R HA 0.639 4.979 4.340 0.000 0.000 0.251 46 R C -0.836 175.504 176.300 0.066 0.000 1.123 46 R CA -0.637 55.489 56.100 0.043 0.000 1.064 46 R CB 1.894 32.223 30.300 0.048 0.000 1.205 46 R HN 0.633 nan 8.270 nan 0.000 0.503 47 K N -0.387 120.051 120.400 0.062 0.000 2.555 47 K HA 0.360 4.680 4.320 0.000 0.000 0.279 47 K C -1.359 175.308 176.600 0.111 0.000 0.986 47 K CA -0.895 55.443 56.287 0.084 0.000 0.880 47 K CB 0.639 33.081 32.500 -0.096 0.000 1.474 47 K HN 0.361 nan 8.250 nan 0.000 0.433 48 F N 0.071 120.014 119.950 -0.012 0.000 2.411 48 F HA 0.563 5.090 4.527 0.000 0.000 0.355 48 F C -0.430 175.361 175.800 -0.016 0.000 1.117 48 F CA -1.610 56.382 58.000 -0.014 0.000 1.139 48 F CB 0.862 39.855 39.000 -0.013 0.000 1.120 48 F HN 0.117 nan 8.300 nan 0.000 0.493 49 V N 6.392 126.303 119.914 -0.005 0.000 2.313 49 V HA 0.097 4.217 4.120 0.000 0.000 0.252 49 V C 0.374 176.464 176.094 -0.007 0.000 1.112 49 V CA -0.495 61.766 62.300 -0.066 0.000 0.984 49 V CB 0.063 31.861 31.823 -0.042 0.000 1.157 49 V HN 0.789 nan 8.190 nan 0.000 0.493 50 L N 5.054 126.272 121.223 -0.007 0.000 2.479 50 L HA 0.418 4.758 4.340 0.000 0.000 0.270 50 L C 1.550 178.425 176.870 0.008 0.000 1.236 50 L CA 1.567 56.434 54.840 0.045 0.000 0.823 50 L CB 0.172 42.267 42.059 0.061 0.000 1.098 50 L HN 0.801 nan 8.230 nan 0.000 0.500 51 A N 1.655 124.483 122.820 0.013 0.000 4.116 51 A HA -0.406 3.914 4.320 0.000 0.000 0.238 51 A C 1.869 179.445 177.584 -0.013 0.000 0.463 51 A CA 2.353 54.389 52.037 -0.002 0.000 1.097 51 A CB -1.667 17.330 19.000 -0.005 0.000 1.258 51 A HN 0.785 nan 8.150 nan 0.000 0.620 52 K N -0.634 119.754 120.400 -0.020 0.000 2.459 52 K HA 0.111 4.431 4.320 0.000 0.000 0.193 52 K C -0.798 175.784 176.600 -0.029 0.000 1.030 52 K CA 0.593 56.862 56.287 -0.029 0.000 1.026 52 K CB -0.209 32.269 32.500 -0.038 0.000 0.809 52 K HN 0.697 nan 8.250 nan 0.000 0.504 53 P HA -0.136 nan 4.420 nan 0.000 0.220 53 P C 0.726 178.012 177.300 -0.025 0.000 1.154 53 P CA 0.993 64.082 63.100 -0.018 0.000 0.830 53 P CB 0.238 31.938 31.700 -0.000 0.000 0.803 54 E N 0.912 121.100 120.200 -0.021 0.000 2.147 54 E HA -0.214 4.136 4.350 0.000 0.000 0.199 54 E C 1.929 178.509 176.600 -0.033 0.000 1.005 54 E CA 1.683 58.068 56.400 -0.025 0.000 0.810 54 E CB -0.952 28.736 29.700 -0.020 0.000 0.736 54 E HN 0.172 nan 8.360 nan 0.000 0.460 55 A N 1.107 123.906 122.820 -0.035 0.000 1.861 55 A HA -0.101 4.219 4.320 0.000 0.000 0.212 55 A C 2.082 179.633 177.584 -0.055 0.000 1.199 55 A CA 1.083 53.094 52.037 -0.044 0.000 0.613 55 A CB -0.423 18.549 19.000 -0.046 0.000 0.846 55 A HN 0.206 nan 8.150 nan 0.000 0.446 56 E N 0.456 120.623 120.200 -0.055 0.000 2.055 56 E HA -0.247 4.103 4.350 0.000 0.000 0.209 56 E C 2.159 178.728 176.600 -0.052 0.000 1.036 56 E CA 2.073 58.437 56.400 -0.061 0.000 0.849 56 E CB -0.291 29.383 29.700 -0.043 0.000 0.767 56 E HN 0.538 nan 8.360 nan 0.000 0.461 57 R N -0.229 120.245 120.500 -0.043 0.000 2.112 57 R HA -0.182 4.158 4.340 0.000 0.000 0.242 57 R C 2.233 178.504 176.300 -0.050 0.000 1.137 57 R CA 1.710 57.781 56.100 -0.048 0.000 0.944 57 R CB -0.754 29.512 30.300 -0.057 0.000 0.857 57 R HN 0.288 nan 8.270 nan 0.000 0.435 58 I N 1.602 122.144 120.570 -0.047 0.000 2.908 58 I HA -0.227 3.943 4.170 0.000 0.000 0.271 58 I C 1.476 177.578 176.117 -0.025 0.000 1.275 58 I CA 1.434 62.711 61.300 -0.038 0.000 1.446 58 I CB -0.791 37.189 38.000 -0.034 0.000 1.092 58 I HN 0.220 nan 8.210 nan 0.000 0.482 59 K N 0.240 120.623 120.400 -0.028 0.000 2.393 59 K HA 0.166 4.486 4.320 0.000 0.000 0.193 59 K C 0.924 177.548 176.600 0.040 0.000 1.026 59 K CA 0.267 56.551 56.287 -0.005 0.000 1.064 59 K CB 0.324 32.785 32.500 -0.064 0.000 0.833 59 K HN 0.268 nan 8.250 nan 0.000 0.521 60 L N 1.313 122.550 121.223 0.023 0.000 3.154 60 L HA 0.211 4.551 4.340 0.000 0.000 0.266 60 L C 1.048 177.945 176.870 0.044 0.000 1.300 60 L CA -0.138 54.729 54.840 0.045 0.000 1.028 60 L CB 0.156 42.236 42.059 0.036 0.000 1.412 60 L HN 0.027 nan 8.230 nan 0.000 0.564 61 L N -0.524 120.722 121.223 0.039 0.000 2.089 61 L HA -0.252 4.088 4.340 0.000 0.000 0.213 61 L C 2.061 179.034 176.870 0.171 0.000 1.079 61 L CA 1.737 56.607 54.840 0.050 0.000 0.758 61 L CB -0.303 41.782 42.059 0.044 0.000 0.891 61 L HN 0.477 nan 8.230 nan 0.000 0.433 62 L N -0.868 120.454 121.223 0.166 0.000 2.185 62 L HA 0.006 4.346 4.340 0.000 0.000 0.198 62 L C -0.123 176.885 176.870 0.230 0.000 1.079 62 L CA 0.414 55.370 54.840 0.194 0.000 0.780 62 L CB -1.792 40.323 42.059 0.094 0.000 0.955 62 L HN 0.126 nan 8.230 nan 0.000 0.462 63 P HA -0.229 nan 4.420 nan 0.000 0.220 63 P C -0.185 177.257 177.300 0.236 0.000 1.144 63 P CA 1.135 64.318 63.100 0.139 0.000 0.800 63 P CB 0.011 31.768 31.700 0.095 0.000 0.772 64 Y N -1.369 118.940 120.300 0.014 0.000 2.502 64 Y HA -0.029 4.521 4.550 0.000 0.000 0.293 64 Y C 1.021 176.929 175.900 0.013 0.000 1.693 64 Y CA 1.343 59.450 58.100 0.012 0.000 1.424 64 Y CB -1.595 36.871 38.460 0.009 0.000 2.066 64 Y HN 0.446 nan 8.280 nan 0.000 0.254 65 E N 0.000 120.275 120.200 0.125 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440