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 2v49_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 0.000 177.306 177.300 0.010 0.000 1.155 2 P CA 0.000 63.105 63.100 0.009 0.000 0.800 2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 3 K N 0.936 121.343 120.400 0.012 0.000 3.572 3 K HA -0.195 4.125 4.320 0.000 0.000 0.306 3 K C 0.663 177.274 176.600 0.019 0.000 1.286 3 K CA 1.432 57.727 56.287 0.014 0.000 1.010 3 K CB -1.433 31.073 32.500 0.011 0.000 1.268 3 K HN 0.875 nan 8.250 nan 0.000 0.438 4 M N 0.013 119.624 119.600 0.018 0.000 4.021 4 M HA -0.220 4.260 4.480 0.000 0.000 0.169 4 M C -0.248 176.067 176.300 0.025 0.000 1.530 4 M CA 1.112 56.425 55.300 0.021 0.000 1.089 4 M CB -0.288 32.328 32.600 0.026 0.000 1.356 4 M HN -0.095 nan 8.290 nan 0.000 0.206 5 K N 3.042 123.453 120.400 0.019 0.000 2.339 5 K HA 0.252 4.573 4.320 0.000 0.000 0.260 5 K C 0.635 177.255 176.600 0.033 0.000 0.989 5 K CA 0.758 57.056 56.287 0.018 0.000 0.888 5 K CB 0.326 32.827 32.500 0.002 0.000 0.983 5 K HN 0.780 nan 8.250 nan 0.000 0.515 6 T N -1.130 113.445 114.554 0.035 0.000 2.788 6 T HA 0.103 4.453 4.350 0.000 0.000 0.296 6 T C -0.142 174.603 174.700 0.074 0.000 1.009 6 T CA -0.790 61.347 62.100 0.061 0.000 0.949 6 T CB 0.480 69.383 68.868 0.059 0.000 0.946 6 T HN 0.496 nan 8.240 nan 0.000 0.453 7 H N 4.773 123.848 119.070 0.008 0.000 3.327 7 H HA -0.004 4.552 4.556 0.000 0.000 0.229 7 H C 0.935 176.265 175.328 0.004 0.000 0.895 7 H CA 0.254 56.304 56.048 0.004 0.000 1.380 7 H CB 0.501 30.263 29.762 0.000 0.000 1.545 7 H HN 0.629 nan 8.280 nan 0.000 0.509 8 K N 3.816 124.214 120.400 -0.004 0.000 2.057 8 K HA -0.103 4.217 4.320 0.000 0.000 0.207 8 K C 2.213 178.889 176.600 0.127 0.000 1.049 8 K CA 0.956 57.269 56.287 0.043 0.000 0.931 8 K CB -0.553 31.934 32.500 -0.021 0.000 0.714 8 K HN 0.732 nan 8.250 nan 0.000 0.440 9 G N 1.665 110.547 108.800 0.136 0.000 2.599 9 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 9 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 9 G C 1.727 176.763 174.900 0.226 0.000 1.193 9 G CA 2.018 47.267 45.100 0.250 0.000 0.778 9 G HN 0.424 nan 8.290 nan 0.000 0.589 10 A N 0.395 123.369 122.820 0.257 0.000 1.898 10 A HA 0.022 4.342 4.320 0.000 0.000 0.216 10 A C 2.156 179.770 177.584 0.050 0.000 1.181 10 A CA 2.026 54.076 52.037 0.021 0.000 0.620 10 A CB -0.375 18.538 19.000 -0.146 0.000 0.819 10 A HN 0.432 nan 8.150 nan 0.000 0.442 11 K N -0.073 120.383 120.400 0.094 0.000 2.616 11 K HA -0.024 4.296 4.320 0.000 0.000 0.192 11 K C 0.404 177.032 176.600 0.047 0.000 1.031 11 K CA 0.732 57.055 56.287 0.060 0.000 1.004 11 K CB -0.126 32.414 32.500 0.067 0.000 0.810 11 K HN 0.400 nan 8.250 nan 0.000 0.497 12 K N 0.377 120.806 120.400 0.049 0.000 2.506 12 K HA 0.117 4.437 4.320 0.000 0.000 0.204 12 K C 0.010 176.622 176.600 0.020 0.000 1.045 12 K CA -0.125 56.181 56.287 0.032 0.000 1.074 12 K CB 0.786 33.307 32.500 0.034 0.000 0.842 12 K HN 0.183 nan 8.250 nan 0.000 0.514 13 R N -1.311 119.198 120.500 0.015 0.000 2.393 13 R HA 0.102 4.442 4.340 0.000 0.000 0.197 13 R C -0.677 175.622 176.300 -0.001 0.000 0.593 13 R CA -0.231 55.871 56.100 0.003 0.000 0.811 13 R CB 0.017 30.316 30.300 -0.002 0.000 1.409 13 R HN -0.104 nan 8.270 nan 0.000 0.507 14 V N 1.635 121.550 119.914 0.002 0.000 2.564 14 V HA 0.275 4.395 4.120 0.000 0.000 0.259 14 V C -0.237 175.858 176.094 0.002 0.000 0.936 14 V CA -0.770 61.528 62.300 -0.003 0.000 0.867 14 V CB 1.250 33.063 31.823 -0.016 0.000 1.076 14 V HN 0.214 nan 8.190 nan 0.000 0.476 15 K N 2.778 123.183 120.400 0.008 0.000 2.448 15 K HA 0.390 4.710 4.320 0.000 0.000 0.278 15 K C -0.555 176.050 176.600 0.008 0.000 1.009 15 K CA -0.031 56.263 56.287 0.011 0.000 0.995 15 K CB 0.984 33.493 32.500 0.014 0.000 0.917 15 K HN 0.668 nan 8.250 nan 0.000 0.481 16 I N 4.583 125.155 120.570 0.004 0.000 2.382 16 I HA 0.132 4.302 4.170 0.000 0.000 0.286 16 I C 0.313 176.429 176.117 -0.003 0.000 1.002 16 I CA -0.481 60.816 61.300 -0.006 0.000 1.135 16 I CB 1.398 39.380 38.000 -0.030 0.000 1.288 16 I HN 0.871 nan 8.210 nan 0.000 0.448 17 T N 3.696 118.249 114.554 -0.003 0.000 2.595 17 T HA 0.080 4.430 4.350 0.000 0.000 0.339 17 T C 1.212 175.910 174.700 -0.003 0.000 1.059 17 T CA 0.288 62.386 62.100 -0.004 0.000 1.035 17 T CB 0.812 69.672 68.868 -0.014 0.000 1.003 17 T HN 0.712 nan 8.240 nan 0.000 0.540 18 A N 0.360 123.180 122.820 0.000 0.000 2.072 18 A HA 0.123 4.443 4.320 0.000 0.000 0.216 18 A C 2.601 180.186 177.584 0.002 0.000 1.156 18 A CA 1.148 53.191 52.037 0.010 0.000 0.701 18 A CB -1.012 17.996 19.000 0.012 0.000 0.816 18 A HN 1.039 nan 8.150 nan 0.000 0.458 19 S N -1.502 114.189 115.700 -0.014 0.000 2.371 19 S HA 0.389 4.859 4.470 0.000 0.000 0.221 19 S C 1.219 175.803 174.600 -0.026 0.000 1.036 19 S CA 1.054 59.241 58.200 -0.021 0.000 0.965 19 S CB -0.229 62.949 63.200 -0.036 0.000 0.845 19 S HN 1.682 nan 8.310 nan 0.000 0.475 20 G N 0.753 109.533 108.800 -0.034 0.000 2.465 20 G HA2 0.077 4.037 3.960 0.000 0.000 0.230 20 G HA3 0.077 4.037 3.960 0.000 0.000 0.230 20 G C -0.808 174.072 174.900 -0.034 0.000 1.324 20 G CA -0.859 44.214 45.100 -0.045 0.000 0.878 20 G HN 0.392 nan 8.290 nan 0.000 0.497 21 K N 0.883 121.270 120.400 -0.022 0.000 2.450 21 K HA 0.558 4.878 4.320 0.000 0.000 0.257 21 K C 0.259 176.872 176.600 0.022 0.000 0.953 21 K CA -0.844 55.449 56.287 0.010 0.000 0.844 21 K CB 2.938 35.442 32.500 0.007 0.000 1.103 21 K HN 0.054 nan 8.250 nan 0.000 0.429 22 V N 3.716 123.643 119.914 0.022 0.000 2.599 22 V HA 0.069 4.189 4.120 0.000 0.000 0.300 22 V C 0.017 176.135 176.094 0.040 0.000 1.034 22 V CA 0.102 62.408 62.300 0.010 0.000 1.115 22 V CB 0.957 32.774 31.823 -0.009 0.000 0.934 22 V HN 0.433 nan 8.190 nan 0.000 0.485 23 V N 4.034 123.964 119.914 0.027 0.000 2.888 23 V HA 0.956 5.076 4.120 0.000 0.000 0.309 23 V C -0.028 176.075 176.094 0.015 0.000 1.114 23 V CA -0.103 62.221 62.300 0.039 0.000 0.940 23 V CB 1.722 33.579 31.823 0.056 0.000 1.021 23 V HN 1.120 nan 8.190 nan 0.000 0.426 24 A N 3.607 126.431 122.820 0.007 0.000 2.568 24 A HA 0.893 5.213 4.320 0.000 0.000 0.291 24 A C -0.252 177.325 177.584 -0.011 0.000 1.159 24 A CA -0.770 51.264 52.037 -0.006 0.000 0.679 24 A CB 1.369 20.358 19.000 -0.019 0.000 1.285 24 A HN 0.575 nan 8.150 nan 0.000 0.428 25 M N 0.207 119.798 119.600 -0.016 0.000 1.654 25 M HA 0.215 4.695 4.480 0.000 0.000 0.069 25 M C 0.117 176.394 176.300 -0.038 0.000 0.946 25 M CA 0.998 56.285 55.300 -0.022 0.000 0.286 25 M CB -0.792 31.795 32.600 -0.021 0.000 0.533 25 M HN 0.542 nan 8.290 nan 0.000 0.182 26 K N 0.451 120.823 120.400 -0.047 0.000 2.498 26 K HA 0.406 4.726 4.320 0.000 0.000 0.254 26 K C -0.938 175.616 176.600 -0.077 0.000 0.933 26 K CA -0.339 55.906 56.287 -0.069 0.000 0.806 26 K CB 1.848 34.302 32.500 -0.077 0.000 1.301 26 K HN 0.794 nan 8.250 nan 0.000 0.432 27 T N -2.362 112.138 114.554 -0.089 0.000 2.934 27 T HA 0.688 5.038 4.350 0.000 0.000 0.283 27 T C 0.917 175.529 174.700 -0.146 0.000 1.005 27 T CA 0.199 62.246 62.100 -0.089 0.000 1.041 27 T CB 1.745 70.571 68.868 -0.069 0.000 1.042 27 T HN 0.718 nan 8.240 nan 0.000 0.505 28 G N 0.674 109.379 108.800 -0.157 0.000 2.336 28 G HA2 -0.172 3.788 3.960 0.000 0.000 0.194 28 G HA3 -0.172 3.788 3.960 0.000 0.000 0.194 28 G C 0.336 175.001 174.900 -0.391 0.000 0.999 28 G CA 0.454 45.358 45.100 -0.327 0.000 0.669 28 G HN 0.939 nan 8.290 nan 0.000 0.482 29 K N -0.173 120.128 120.400 -0.166 0.000 2.639 29 K HA 0.412 4.732 4.320 0.000 0.000 0.242 29 K C 1.184 177.843 176.600 0.099 0.000 1.386 29 K CA 0.545 56.821 56.287 -0.019 0.000 0.780 29 K CB 0.261 32.727 32.500 -0.056 0.000 1.790 29 K HN 0.401 nan 8.250 nan 0.000 0.369 30 R N 2.151 122.694 120.500 0.072 0.000 2.965 30 R HA -0.196 4.144 4.340 0.000 0.000 0.245 30 R C -1.709 174.702 176.300 0.186 0.000 0.861 30 R CA 1.333 57.471 56.100 0.063 0.000 0.614 30 R CB -2.835 27.462 30.300 -0.006 0.000 1.229 30 R HN 0.745 nan 8.270 nan 0.000 0.503 31 H N 0.145 119.247 119.070 0.053 0.000 2.841 31 H HA -0.192 4.364 4.556 0.000 0.000 0.334 31 H C 1.299 176.693 175.328 0.109 0.000 1.119 31 H CA 0.568 56.658 56.048 0.069 0.000 1.109 31 H CB -1.350 28.441 29.762 0.049 0.000 1.614 31 H HN 0.409 nan 8.280 nan 0.000 0.397 32 L N 0.854 122.239 121.223 0.271 0.000 3.482 32 L HA -0.530 3.810 4.340 0.000 0.000 0.181 32 L C 2.478 179.529 176.870 0.302 0.000 3.902 32 L CA 3.043 58.106 54.840 0.372 0.000 1.098 32 L CB -1.159 41.097 42.059 0.328 0.000 3.139 32 L HN 0.996 nan 8.230 nan 0.000 0.556 33 N N -3.733 115.081 118.700 0.191 0.000 2.631 33 N HA -0.331 4.409 4.740 0.000 0.000 0.218 33 N C 1.144 176.731 175.510 0.130 0.000 0.972 33 N CA 2.207 55.333 53.050 0.127 0.000 1.918 33 N CB -1.764 36.802 38.487 0.133 0.000 0.895 33 N HN 0.621 nan 8.380 nan 0.000 0.540 34 W N 3.094 124.407 121.300 0.022 0.000 2.374 34 W HA 0.131 4.791 4.660 -0.000 0.000 0.288 34 W C 1.057 177.583 176.519 0.011 0.000 1.218 34 W CA 2.967 60.321 57.345 0.014 0.000 1.245 34 W CB 0.040 29.509 29.460 0.015 0.000 1.126 34 W HN 0.489 nan 8.180 nan 0.000 0.545 35 Q N -1.228 118.457 119.800 -0.190 0.000 0.504 35 Q HA -0.253 4.087 4.340 0.000 0.000 0.256 35 Q C -0.264 175.339 176.000 -0.662 0.000 1.088 35 Q CA 0.718 56.285 55.803 -0.393 0.000 0.406 35 Q CB -1.223 27.292 28.738 -0.372 0.000 5.333 35 Q HN 0.206 nan 8.270 nan 0.000 0.307 36 K N 2.166 122.307 120.400 -0.432 0.000 2.326 36 K HA -0.125 4.195 4.320 0.000 0.000 0.245 36 K C 0.926 177.307 176.600 -0.365 0.000 1.229 36 K CA 0.843 56.938 56.287 -0.320 0.000 1.238 36 K CB -0.776 31.576 32.500 -0.246 0.000 0.730 36 K HN 0.636 nan 8.250 nan 0.000 0.524 37 S N 2.502 118.144 115.700 -0.097 0.000 4.349 37 S HA -0.256 4.214 4.470 0.000 0.000 0.327 37 S C 1.314 176.075 174.600 0.267 0.000 1.740 37 S CA 0.574 58.870 58.200 0.160 0.000 1.729 37 S CB -0.420 62.847 63.200 0.111 0.000 0.677 37 S HN 1.214 nan 8.310 nan 0.000 0.236 38 G N -0.606 108.344 108.800 0.249 0.000 3.290 38 G HA2 0.165 4.125 3.960 0.000 0.000 0.220 38 G HA3 0.165 4.125 3.960 0.000 0.000 0.220 38 G C 0.446 175.440 174.900 0.156 0.000 0.940 38 G CA 0.758 45.989 45.100 0.218 0.000 0.884 38 G HN 1.396 nan 8.290 nan 0.000 0.649 39 K N -0.212 120.268 120.400 0.134 0.000 3.571 39 K HA -0.280 4.040 4.320 0.000 0.000 0.275 39 K C 1.238 177.867 176.600 0.049 0.000 1.034 39 K CA 2.423 58.755 56.287 0.075 0.000 1.116 39 K CB -1.596 30.936 32.500 0.053 0.000 1.386 39 K HN 0.444 nan 8.250 nan 0.000 0.466 40 E N 1.781 122.017 120.200 0.059 0.000 2.049 40 E HA -0.180 4.170 4.350 0.000 0.000 0.198 40 E C 2.127 178.658 176.600 -0.116 0.000 1.007 40 E CA 2.230 58.604 56.400 -0.044 0.000 0.809 40 E CB -0.558 29.095 29.700 -0.078 0.000 0.749 40 E HN 0.712 nan 8.360 nan 0.000 0.450 41 I N -0.336 120.173 120.570 -0.102 0.000 2.191 41 I HA -0.408 3.762 4.170 0.000 0.000 0.248 41 I C 2.785 178.870 176.117 -0.053 0.000 1.061 41 I CA 2.178 63.426 61.300 -0.088 0.000 1.329 41 I CB -0.881 37.172 38.000 0.088 0.000 1.024 41 I HN 0.031 nan 8.210 nan 0.000 0.423 42 R N 1.614 122.104 120.500 -0.016 0.000 2.148 42 R HA -0.203 4.137 4.340 0.000 0.000 0.230 42 R C 1.450 177.731 176.300 -0.032 0.000 1.120 42 R CA 1.936 58.030 56.100 -0.011 0.000 0.902 42 R CB -0.467 29.834 30.300 0.000 0.000 0.839 42 R HN 0.519 nan 8.270 nan 0.000 0.431 43 Q N 1.252 121.025 119.800 -0.044 0.000 2.605 43 Q HA -0.084 4.256 4.340 0.000 0.000 0.184 43 Q C -0.819 175.138 176.000 -0.071 0.000 1.188 43 Q CA 0.857 56.629 55.803 -0.051 0.000 0.906 43 Q CB -0.024 28.681 28.738 -0.055 0.000 1.695 43 Q HN 0.095 nan 8.270 nan 0.000 0.479 44 K N 0.156 120.524 120.400 -0.053 0.000 2.865 44 K HA 0.270 4.590 4.320 0.000 0.000 0.215 44 K C -0.054 176.530 176.600 -0.026 0.000 1.120 44 K CA -0.176 56.078 56.287 -0.054 0.000 1.037 44 K CB 1.203 33.663 32.500 -0.067 0.000 1.233 44 K HN 0.353 nan 8.250 nan 0.000 0.577 45 G N 0.852 109.641 108.800 -0.019 0.000 3.434 45 G HA2 0.410 4.370 3.960 0.000 0.000 0.192 45 G HA3 0.410 4.370 3.960 0.000 0.000 0.192 45 G C -0.129 174.770 174.900 -0.002 0.000 1.704 45 G CA -0.193 44.906 45.100 -0.003 0.000 0.936 45 G HN 0.330 nan 8.290 nan 0.000 0.623 46 R N -1.140 119.368 120.500 0.012 0.000 3.307 46 R HA 0.726 5.066 4.340 0.000 0.000 0.227 46 R C -1.021 175.297 176.300 0.029 0.000 1.645 46 R CA -0.650 55.459 56.100 0.017 0.000 1.015 46 R CB 1.276 31.594 30.300 0.029 0.000 1.832 46 R HN 0.691 nan 8.270 nan 0.000 0.533 47 K N -0.460 119.976 120.400 0.059 0.000 3.076 47 K HA 0.138 4.458 4.320 0.000 0.000 0.314 47 K C -1.379 175.302 176.600 0.136 0.000 1.113 47 K CA -0.824 55.523 56.287 0.100 0.000 0.860 47 K CB 0.101 32.559 32.500 -0.071 0.000 1.435 47 K HN 0.317 nan 8.250 nan 0.000 0.374 48 F N -0.157 119.778 119.950 -0.025 0.000 2.321 48 F HA 0.737 5.264 4.527 0.000 0.000 0.318 48 F C 0.716 176.499 175.800 -0.028 0.000 1.129 48 F CA -0.570 57.414 58.000 -0.026 0.000 1.074 48 F CB 0.082 39.068 39.000 -0.024 0.000 1.432 48 F HN 0.171 nan 8.300 nan 0.000 0.502 49 V N -0.836 119.070 119.914 -0.013 0.000 3.159 49 V HA 0.253 4.373 4.120 0.000 0.000 0.234 49 V C -0.386 175.676 176.094 -0.053 0.000 1.313 49 V CA 0.208 62.437 62.300 -0.119 0.000 1.271 49 V CB 0.169 31.954 31.823 -0.063 0.000 1.053 49 V HN 0.832 nan 8.190 nan 0.000 0.476 50 L N 0.667 121.927 121.223 0.062 0.000 0.735 50 L HA -0.013 4.327 4.340 0.000 0.000 0.364 50 L C 0.633 177.515 176.870 0.019 0.000 1.004 50 L CA 1.031 55.914 54.840 0.073 0.000 1.222 50 L CB -0.848 41.277 42.059 0.110 0.000 0.325 50 L HN 1.445 nan 8.230 nan 0.000 0.197 51 A N 1.509 124.339 122.820 0.016 0.000 4.529 51 A HA -0.405 3.915 4.320 0.000 0.000 0.259 51 A C 1.622 179.199 177.584 -0.012 0.000 0.736 51 A CA 2.722 54.759 52.037 -0.000 0.000 1.138 51 A CB -1.434 17.566 19.000 -0.001 0.000 1.079 51 A HN 1.364 nan 8.150 nan 0.000 0.725 52 K N -0.307 120.082 120.400 -0.018 0.000 2.262 52 K HA 0.158 4.478 4.320 0.000 0.000 0.200 52 K C -0.737 175.844 176.600 -0.033 0.000 1.058 52 K CA 0.478 56.747 56.287 -0.029 0.000 0.974 52 K CB -0.270 32.207 32.500 -0.039 0.000 0.910 52 K HN 0.462 nan 8.250 nan 0.000 0.484 53 P HA -0.178 nan 4.420 nan 0.000 0.220 53 P C 0.307 177.587 177.300 -0.032 0.000 1.148 53 P CA 1.157 64.240 63.100 -0.027 0.000 0.803 53 P CB -0.082 31.615 31.700 -0.004 0.000 0.782 54 E N 0.046 120.232 120.200 -0.024 0.000 2.501 54 E HA -0.082 4.268 4.350 0.000 0.000 0.203 54 E C 1.665 178.243 176.600 -0.037 0.000 1.072 54 E CA 0.869 57.252 56.400 -0.029 0.000 0.885 54 E CB -0.517 29.172 29.700 -0.019 0.000 0.813 54 E HN 0.210 nan 8.360 nan 0.000 0.556 55 A N 1.115 123.910 122.820 -0.041 0.000 1.973 55 A HA -0.003 4.317 4.320 0.000 0.000 0.210 55 A C 1.804 179.350 177.584 -0.063 0.000 1.200 55 A CA 0.484 52.493 52.037 -0.047 0.000 0.707 55 A CB 0.081 19.052 19.000 -0.048 0.000 0.862 55 A HN 0.076 nan 8.150 nan 0.000 0.461 56 E N 0.645 120.802 120.200 -0.072 0.000 2.051 56 E HA -0.116 4.234 4.350 0.000 0.000 0.192 56 E C 2.006 178.562 176.600 -0.075 0.000 0.991 56 E CA 1.115 57.463 56.400 -0.087 0.000 0.799 56 E CB -0.355 29.297 29.700 -0.081 0.000 0.748 56 E HN 0.485 nan 8.360 nan 0.000 0.449 57 R N 0.365 120.819 120.500 -0.077 0.000 2.226 57 R HA -0.136 4.204 4.340 0.000 0.000 0.246 57 R C 0.816 177.062 176.300 -0.089 0.000 1.161 57 R CA 0.844 56.881 56.100 -0.104 0.000 0.997 57 R CB -0.390 29.840 30.300 -0.116 0.000 0.870 57 R HN 0.222 nan 8.270 nan 0.000 0.465 58 I N 0.710 121.244 120.570 -0.060 0.000 3.764 58 I HA 0.038 4.208 4.170 0.000 0.000 0.312 58 I C 0.703 176.813 176.117 -0.013 0.000 1.340 58 I CA 0.866 62.145 61.300 -0.035 0.000 1.195 58 I CB -0.428 37.556 38.000 -0.027 0.000 1.068 58 I HN 0.104 nan 8.210 nan 0.000 0.421 59 K N -0.294 120.101 120.400 -0.008 0.000 2.826 59 K HA 0.283 4.603 4.320 0.000 0.000 0.187 59 K C 1.003 177.628 176.600 0.042 0.000 1.662 59 K CA -0.187 56.120 56.287 0.034 0.000 1.307 59 K CB 0.707 33.237 32.500 0.050 0.000 1.792 59 K HN -0.014 nan 8.250 nan 0.000 0.618 60 L N 2.891 124.119 121.223 0.009 0.000 2.801 60 L HA 0.121 4.461 4.340 0.000 0.000 0.250 60 L C 1.252 178.127 176.870 0.008 0.000 1.222 60 L CA 0.715 55.563 54.840 0.014 0.000 1.054 60 L CB -0.917 41.130 42.059 -0.021 0.000 1.330 60 L HN 0.259 nan 8.230 nan 0.000 0.426 61 L N -0.647 120.596 121.223 0.032 0.000 1.988 61 L HA -0.215 4.125 4.340 0.000 0.000 0.207 61 L C 2.386 179.381 176.870 0.208 0.000 1.071 61 L CA 1.402 56.283 54.840 0.067 0.000 0.744 61 L CB -0.214 41.883 42.059 0.062 0.000 0.893 61 L HN 0.318 nan 8.230 nan 0.000 0.433 62 L N -0.240 121.073 121.223 0.149 0.000 2.023 62 L HA -0.097 4.243 4.340 0.000 0.000 0.205 62 L C -0.045 176.926 176.870 0.168 0.000 1.073 62 L CA 1.011 55.940 54.840 0.148 0.000 0.745 62 L CB -1.807 40.300 42.059 0.080 0.000 0.900 62 L HN 0.239 nan 8.230 nan 0.000 0.435 63 P HA -0.225 nan 4.420 nan 0.000 0.219 63 P C 0.068 177.489 177.300 0.202 0.000 1.146 63 P CA 0.993 64.165 63.100 0.121 0.000 0.808 63 P CB 0.022 31.772 31.700 0.083 0.000 0.779 64 Y N -0.976 119.330 120.300 0.011 0.000 2.537 64 Y HA -0.063 4.487 4.550 -0.000 0.000 0.382 64 Y C 0.897 176.802 175.900 0.008 0.000 1.683 64 Y CA 1.790 59.895 58.100 0.008 0.000 1.418 64 Y CB -1.331 37.132 38.460 0.006 0.000 2.033 64 Y HN 0.451 nan 8.280 nan 0.000 0.268 65 E N 0.000 120.266 120.200 0.109 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