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 3mrz_1_5 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPY 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 0.007 0.000 0.726 3 K N 2.378 122.786 120.400 0.012 0.000 6.236 3 K HA -0.094 4.226 4.320 -0.000 0.000 0.607 3 K C -0.025 176.586 176.600 0.018 0.000 1.570 3 K CA 0.317 56.613 56.287 0.015 0.000 1.551 3 K CB -0.370 32.138 32.500 0.014 0.000 1.812 3 K HN 0.440 nan 8.250 nan 0.000 0.338 4 M N 3.195 122.808 119.600 0.022 0.000 2.261 4 M HA -0.040 4.440 4.480 -0.000 0.000 0.350 4 M C 0.654 176.971 176.300 0.028 0.000 1.343 4 M CA 1.145 56.460 55.300 0.026 0.000 1.003 4 M CB -0.092 32.526 32.600 0.030 0.000 1.848 4 M HN 0.197 nan 8.290 nan 0.000 0.456 5 K N 2.503 122.917 120.400 0.025 0.000 2.248 5 K HA 0.202 4.522 4.320 -0.000 0.000 0.281 5 K C 0.276 176.892 176.600 0.027 0.000 1.054 5 K CA -0.337 55.961 56.287 0.019 0.000 0.903 5 K CB 0.651 33.152 32.500 0.002 0.000 1.077 5 K HN 0.687 nan 8.250 nan 0.000 0.474 6 T N 0.069 114.640 114.554 0.028 0.000 2.908 6 T HA -0.090 4.260 4.350 -0.000 0.000 0.301 6 T C 0.406 175.114 174.700 0.012 0.000 1.019 6 T CA -0.382 61.736 62.100 0.029 0.000 1.152 6 T CB 0.320 69.194 68.868 0.011 0.000 0.966 6 T HN 0.460 nan 8.240 nan 0.000 0.540 7 H N 4.121 123.165 119.070 -0.044 0.000 3.291 7 H HA 0.093 4.649 4.556 -0.000 0.000 0.256 7 H C 0.991 176.275 175.328 -0.074 0.000 1.315 7 H CA -0.318 55.702 56.048 -0.046 0.000 1.521 7 H CB 0.436 30.177 29.762 -0.035 0.000 1.621 7 H HN 0.630 nan 8.280 nan 0.000 0.498 8 K N 3.180 123.467 120.400 -0.188 0.000 2.103 8 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 8 K C 2.080 178.636 176.600 -0.072 0.000 1.048 8 K CA 1.030 57.235 56.287 -0.137 0.000 0.930 8 K CB -0.447 31.968 32.500 -0.141 0.000 0.716 8 K HN 0.694 nan 8.250 nan 0.000 0.444 9 G N 0.829 109.557 108.800 -0.121 0.000 2.470 9 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 9 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 9 G C 1.555 176.586 174.900 0.220 0.000 1.121 9 G CA 1.068 46.214 45.100 0.078 0.000 0.766 9 G HN 0.400 nan 8.290 nan 0.000 0.553 10 A N 0.062 123.100 122.820 0.363 0.000 1.973 10 A HA 0.259 4.579 4.320 -0.000 0.000 0.210 10 A C 2.170 179.759 177.584 0.008 0.000 1.200 10 A CA 1.464 53.566 52.037 0.108 0.000 0.707 10 A CB -0.197 18.798 19.000 -0.008 0.000 0.862 10 A HN 0.199 nan 8.150 nan 0.000 0.461 11 K N 1.140 121.520 120.400 -0.033 0.000 2.057 11 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 11 K C 1.254 177.788 176.600 -0.110 0.000 1.049 11 K CA 1.609 57.808 56.287 -0.147 0.000 0.931 11 K CB -0.293 32.008 32.500 -0.332 0.000 0.714 11 K HN 0.451 nan 8.250 nan 0.000 0.440 12 K N 0.508 120.864 120.400 -0.074 0.000 2.574 12 K HA -0.115 4.205 4.320 -0.000 0.000 0.193 12 K C 1.492 178.072 176.600 -0.033 0.000 1.035 12 K CA 1.063 57.320 56.287 -0.050 0.000 0.982 12 K CB 0.002 32.481 32.500 -0.036 0.000 0.795 12 K HN 0.335 nan 8.250 nan 0.000 0.491 13 R N -1.560 118.920 120.500 -0.033 0.000 2.526 13 R HA 0.201 4.541 4.340 -0.000 0.000 0.346 13 R C -0.603 175.669 176.300 -0.047 0.000 0.926 13 R CA -0.295 55.786 56.100 -0.031 0.000 1.147 13 R CB 0.827 31.118 30.300 -0.016 0.000 1.629 13 R HN -0.140 nan 8.270 nan 0.000 0.516 14 V N 1.556 121.441 119.914 -0.048 0.000 2.697 14 V HA 0.317 4.437 4.120 -0.000 0.000 0.300 14 V C -1.377 174.696 176.094 -0.035 0.000 1.115 14 V CA -0.789 61.480 62.300 -0.053 0.000 0.912 14 V CB 2.369 34.165 31.823 -0.045 0.000 1.024 14 V HN 0.226 nan 8.190 nan 0.000 0.431 15 K N 4.554 124.936 120.400 -0.029 0.000 2.207 15 K HA 0.668 4.988 4.320 -0.000 0.000 0.255 15 K C -0.794 175.810 176.600 0.006 0.000 0.941 15 K CA -0.662 55.629 56.287 0.006 0.000 0.825 15 K CB 2.163 34.671 32.500 0.014 0.000 1.119 15 K HN 0.732 nan 8.250 nan 0.000 0.430 16 I N 3.883 124.473 120.570 0.033 0.000 2.428 16 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 16 I C 0.293 176.424 176.117 0.022 0.000 1.019 16 I CA -0.234 61.083 61.300 0.027 0.000 1.351 16 I CB 1.255 39.281 38.000 0.042 0.000 1.412 16 I HN 0.873 nan 8.210 nan 0.000 0.513 17 T N 3.855 118.417 114.554 0.014 0.000 2.802 17 T HA 0.244 4.594 4.350 -0.000 0.000 0.305 17 T C 1.197 175.904 174.700 0.013 0.000 1.053 17 T CA -0.021 62.086 62.100 0.011 0.000 1.058 17 T CB 1.349 70.223 68.868 0.010 0.000 0.988 17 T HN 0.746 nan 8.240 nan 0.000 0.539 18 A N 1.363 124.188 122.820 0.009 0.000 2.019 18 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 18 A C 2.598 180.186 177.584 0.007 0.000 1.164 18 A CA 1.848 53.889 52.037 0.006 0.000 0.644 18 A CB -1.351 17.651 19.000 0.003 0.000 0.805 18 A HN 1.087 nan 8.150 nan 0.000 0.449 19 S N -1.619 114.087 115.700 0.009 0.000 2.325 19 S HA 0.327 4.797 4.470 -0.000 0.000 0.213 19 S C 1.498 176.104 174.600 0.011 0.000 1.031 19 S CA 1.455 59.660 58.200 0.009 0.000 0.984 19 S CB -0.523 62.683 63.200 0.010 0.000 0.939 19 S HN 1.370 nan 8.310 nan 0.000 0.438 20 G N 0.126 108.934 108.800 0.013 0.000 4.589 20 G HA2 0.153 4.113 3.960 -0.000 0.000 0.218 20 G HA3 0.153 4.113 3.960 -0.000 0.000 0.218 20 G C -0.264 174.647 174.900 0.018 0.000 0.678 20 G CA -0.636 44.473 45.100 0.015 0.000 0.859 20 G HN 0.424 nan 8.290 nan 0.000 0.650 21 K N 0.406 120.817 120.400 0.018 0.000 2.090 21 K HA 0.694 5.014 4.320 -0.000 0.000 0.250 21 K C -0.516 176.096 176.600 0.019 0.000 1.004 21 K CA -0.550 55.750 56.287 0.022 0.000 0.919 21 K CB 2.468 34.983 32.500 0.024 0.000 1.045 21 K HN -0.060 nan 8.250 nan 0.000 0.471 22 V N 2.008 121.935 119.914 0.022 0.000 2.513 22 V HA 0.392 4.512 4.120 -0.000 0.000 0.299 22 V C -0.616 175.477 176.094 -0.001 0.000 1.035 22 V CA -0.788 61.519 62.300 0.012 0.000 0.889 22 V CB 1.865 33.697 31.823 0.015 0.000 0.988 22 V HN 0.430 nan 8.190 nan 0.000 0.440 23 V N 3.004 122.892 119.914 -0.043 0.000 2.789 23 V HA 0.980 5.100 4.120 -0.000 0.000 0.311 23 V C -0.079 175.892 176.094 -0.206 0.000 1.073 23 V CA -0.328 61.901 62.300 -0.118 0.000 0.921 23 V CB 1.827 33.594 31.823 -0.093 0.000 1.009 23 V HN 1.109 nan 8.190 nan 0.000 0.426 24 A N 4.218 126.775 122.820 -0.439 0.000 2.609 24 A HA 0.876 5.196 4.320 -0.000 0.000 0.291 24 A C -0.797 176.349 177.584 -0.730 0.000 1.096 24 A CA -0.804 50.960 52.037 -0.454 0.000 0.684 24 A CB 1.730 20.544 19.000 -0.310 0.000 1.282 24 A HN 0.629 nan 8.150 nan 0.000 0.412 25 M N 1.368 120.735 119.600 -0.388 0.000 2.232 25 M HA 0.185 4.665 4.480 -0.000 0.000 0.321 25 M C 0.445 176.652 176.300 -0.155 0.000 1.101 25 M CA 0.141 55.288 55.300 -0.256 0.000 1.181 25 M CB 0.014 32.559 32.600 -0.092 0.000 1.432 25 M HN 0.544 nan 8.290 nan 0.000 0.457 26 K N 2.092 122.556 120.400 0.108 0.000 2.401 26 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 26 K C 0.208 176.955 176.600 0.244 0.000 1.018 26 K CA 0.086 56.628 56.287 0.424 0.000 0.981 26 K CB 0.327 32.999 32.500 0.286 0.000 0.933 26 K HN 0.839 nan 8.250 nan 0.000 0.477 27 T N -1.439 113.269 114.554 0.257 0.000 2.828 27 T HA 0.403 4.753 4.350 -0.000 0.000 0.290 27 T C 0.575 175.335 174.700 0.101 0.000 1.019 27 T CA -0.054 62.133 62.100 0.146 0.000 1.031 27 T CB 1.019 69.961 68.868 0.125 0.000 1.001 27 T HN 0.727 nan 8.240 nan 0.000 0.531 28 G N 1.188 110.038 108.800 0.084 0.000 2.434 28 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.224 28 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.224 28 G C -0.021 174.927 174.900 0.080 0.000 0.807 28 G CA 0.399 45.548 45.100 0.081 0.000 1.113 28 G HN 1.092 nan 8.290 nan 0.000 0.327 29 K N 0.432 120.880 120.400 0.080 0.000 2.464 29 K HA 0.122 4.442 4.320 -0.000 0.000 0.181 29 K C 1.842 178.481 176.600 0.064 0.000 1.786 29 K CA -0.285 56.042 56.287 0.066 0.000 1.021 29 K CB 0.024 32.558 32.500 0.057 0.000 1.603 29 K HN 0.243 nan 8.250 nan 0.000 0.570 30 R N -0.118 120.432 120.500 0.084 0.000 2.142 30 R HA 0.156 4.496 4.340 -0.000 0.000 0.204 30 R C 1.756 178.125 176.300 0.115 0.000 1.059 30 R CA 1.091 57.243 56.100 0.086 0.000 1.055 30 R CB -0.043 30.307 30.300 0.084 0.000 0.976 30 R HN 0.327 nan 8.270 nan 0.000 0.483 31 H N 0.826 119.923 119.070 0.045 0.000 2.367 31 H HA 0.075 4.631 4.556 -0.000 0.000 0.304 31 H C 1.956 177.325 175.328 0.068 0.000 1.023 31 H CA 0.932 57.009 56.048 0.049 0.000 1.342 31 H CB 0.210 29.995 29.762 0.037 0.000 1.486 31 H HN 0.062 nan 8.280 nan 0.000 0.596 32 L N 0.584 121.913 121.223 0.176 0.000 2.189 32 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 32 L C 1.062 177.999 176.870 0.111 0.000 1.097 32 L CA 1.075 55.999 54.840 0.140 0.000 0.764 32 L CB -0.987 41.170 42.059 0.165 0.000 0.900 32 L HN 0.170 nan 8.230 nan 0.000 0.436 33 N N 0.084 118.835 118.700 0.085 0.000 2.345 33 N HA -0.156 4.584 4.740 -0.000 0.000 0.243 33 N C 0.448 176.072 175.510 0.190 0.000 1.246 33 N CA 1.029 54.138 53.050 0.099 0.000 0.863 33 N CB 0.268 38.776 38.487 0.035 0.000 1.096 33 N HN 0.741 nan 8.380 nan 0.000 0.446 34 W N 2.294 123.567 121.300 -0.045 0.000 3.418 34 W HA 0.111 4.771 4.660 0.000 0.000 0.152 34 W C -0.821 175.682 176.519 -0.026 0.000 0.796 34 W CA -0.111 57.208 57.345 -0.044 0.000 1.358 34 W CB 0.368 29.800 29.460 -0.047 0.000 0.546 34 W HN 0.586 nan 8.180 nan 0.000 0.897 35 Q N 2.211 121.207 119.800 -1.341 0.000 4.251 35 Q HA 0.176 4.516 4.340 -0.000 0.000 0.123 35 Q C -1.378 174.074 176.000 -0.914 0.000 0.844 35 Q CA 0.044 55.106 55.803 -1.235 0.000 0.857 35 Q CB 0.332 28.064 28.738 -1.676 0.000 1.516 35 Q HN 0.085 nan 8.270 nan 0.000 0.487 36 K N 0.349 120.485 120.400 -0.441 0.000 2.090 36 K HA 0.483 4.803 4.320 -0.000 0.000 0.249 36 K C 0.186 176.694 176.600 -0.153 0.000 0.995 36 K CA -0.333 55.835 56.287 -0.200 0.000 0.914 36 K CB 1.088 33.546 32.500 -0.070 0.000 1.057 36 K HN 0.483 nan 8.250 nan 0.000 0.462 37 S N -0.118 115.531 115.700 -0.086 0.000 2.558 37 S HA -0.011 4.459 4.470 -0.000 0.000 0.288 37 S C 1.364 175.929 174.600 -0.057 0.000 1.318 37 S CA -0.281 57.880 58.200 -0.066 0.000 1.056 37 S CB 0.870 64.050 63.200 -0.034 0.000 0.853 37 S HN 0.811 nan 8.310 nan 0.000 0.505 38 G N 1.965 110.732 108.800 -0.055 0.000 2.499 38 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.221 38 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.221 38 G C 1.222 176.106 174.900 -0.026 0.000 1.109 38 G CA 0.998 46.072 45.100 -0.043 0.000 0.749 38 G HN 0.830 nan 8.290 nan 0.000 0.568 39 K N 0.293 120.680 120.400 -0.021 0.000 2.001 39 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 39 K C 2.335 178.932 176.600 -0.005 0.000 1.048 39 K CA 1.309 57.590 56.287 -0.010 0.000 0.932 39 K CB -0.181 32.314 32.500 -0.008 0.000 0.715 39 K HN 0.172 nan 8.250 nan 0.000 0.437 40 E N 1.429 121.625 120.200 -0.006 0.000 2.035 40 E HA -0.250 4.100 4.350 -0.000 0.000 0.204 40 E C 2.164 178.767 176.600 0.006 0.000 1.025 40 E CA 1.954 58.356 56.400 0.003 0.000 0.835 40 E CB -0.629 29.073 29.700 0.003 0.000 0.764 40 E HN 0.643 nan 8.360 nan 0.000 0.457 41 I N -0.807 119.759 120.570 -0.005 0.000 2.315 41 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 41 I C 2.654 178.774 176.117 0.005 0.000 1.125 41 I CA 1.730 63.029 61.300 -0.003 0.000 1.392 41 I CB -0.344 37.644 38.000 -0.021 0.000 1.065 41 I HN -0.040 nan 8.210 nan 0.000 0.424 42 R N 0.528 121.030 120.500 0.003 0.000 2.075 42 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 42 R C 2.448 178.760 176.300 0.020 0.000 1.114 42 R CA 0.857 56.962 56.100 0.008 0.000 0.972 42 R CB -0.071 30.231 30.300 0.002 0.000 0.869 42 R HN 0.424 nan 8.270 nan 0.000 0.437 43 Q N 0.565 120.378 119.800 0.021 0.000 2.170 43 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 43 Q C 1.482 177.515 176.000 0.054 0.000 0.976 43 Q CA 1.122 56.944 55.803 0.033 0.000 0.858 43 Q CB 0.056 28.809 28.738 0.024 0.000 0.907 43 Q HN 0.206 nan 8.270 nan 0.000 0.433 44 K N -0.269 120.162 120.400 0.051 0.000 2.418 44 K HA 0.055 4.375 4.320 -0.000 0.000 0.195 44 K C 1.897 178.537 176.600 0.066 0.000 1.035 44 K CA 0.705 57.035 56.287 0.071 0.000 1.003 44 K CB -0.201 32.335 32.500 0.059 0.000 0.793 44 K HN 0.263 nan 8.250 nan 0.000 0.494 45 G N 2.310 111.138 108.800 0.046 0.000 2.421 45 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 45 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 45 G C 0.717 175.635 174.900 0.031 0.000 1.143 45 G CA 0.042 45.160 45.100 0.031 0.000 0.784 45 G HN 0.356 nan 8.290 nan 0.000 0.541 46 R N 0.445 120.974 120.500 0.049 0.000 2.500 46 R HA 0.580 4.920 4.340 -0.000 0.000 0.277 46 R C -0.268 176.067 176.300 0.058 0.000 1.026 46 R CA -0.717 55.410 56.100 0.045 0.000 1.058 46 R CB 1.353 31.685 30.300 0.053 0.000 1.078 46 R HN -0.021 nan 8.270 nan 0.000 0.509 47 K N 0.714 121.105 120.400 -0.014 0.000 2.386 47 K HA 0.367 4.687 4.320 -0.000 0.000 0.249 47 K C -0.340 176.246 176.600 -0.024 0.000 1.055 47 K CA -0.334 55.856 56.287 -0.161 0.000 0.930 47 K CB 0.221 32.598 32.500 -0.205 0.000 1.230 47 K HN 0.577 nan 8.250 nan 0.000 0.507 48 F N -3.318 116.636 119.950 0.006 0.000 2.817 48 F HA 0.432 4.959 4.527 -0.000 0.000 0.317 48 F C -1.142 174.661 175.800 0.004 0.000 1.168 48 F CA -1.493 56.510 58.000 0.005 0.000 0.911 48 F CB 0.112 39.114 39.000 0.004 0.000 1.337 48 F HN 0.083 nan 8.300 nan 0.000 0.464 49 V N 1.694 121.815 119.914 0.344 0.000 3.134 49 V HA 0.634 4.754 4.120 -0.000 0.000 0.313 49 V C 0.140 176.406 176.094 0.286 0.000 1.069 49 V CA -0.643 61.791 62.300 0.224 0.000 1.048 49 V CB 1.468 33.362 31.823 0.119 0.000 1.119 49 V HN 0.801 nan 8.190 nan 0.000 0.461 50 L N 0.047 121.374 121.223 0.173 0.000 2.426 50 L HA 0.877 5.217 4.340 -0.000 0.000 0.260 50 L C 0.682 177.589 176.870 0.062 0.000 1.233 50 L CA -0.100 54.816 54.840 0.126 0.000 1.267 50 L CB 1.161 43.300 42.059 0.133 0.000 1.814 50 L HN 0.769 nan 8.230 nan 0.000 0.561 51 A N -0.452 122.392 122.820 0.040 0.000 2.522 51 A HA 0.344 4.664 4.320 -0.000 0.000 0.204 51 A C 1.264 178.859 177.584 0.019 0.000 1.826 51 A CA 0.025 52.076 52.037 0.022 0.000 1.652 51 A CB -0.294 18.711 19.000 0.009 0.000 1.452 51 A HN 0.468 nan 8.150 nan 0.000 0.477 52 K N 0.708 121.115 120.400 0.012 0.000 2.001 52 K HA 0.038 4.358 4.320 -0.000 0.000 0.208 52 K C -1.149 175.456 176.600 0.009 0.000 1.048 52 K CA 2.036 58.328 56.287 0.008 0.000 0.932 52 K CB -1.071 31.432 32.500 0.004 0.000 0.715 52 K HN 0.422 nan 8.250 nan 0.000 0.437 53 P HA -0.148 nan 4.420 nan 0.000 0.229 53 P C 0.572 177.878 177.300 0.009 0.000 1.150 53 P CA 1.027 64.131 63.100 0.006 0.000 0.765 53 P CB 0.165 31.869 31.700 0.008 0.000 0.783 54 E N 0.280 120.492 120.200 0.019 0.000 2.058 54 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 54 E C 2.154 178.761 176.600 0.012 0.000 0.997 54 E CA 1.366 57.779 56.400 0.021 0.000 0.801 54 E CB -0.393 29.324 29.700 0.029 0.000 0.746 54 E HN 0.184 nan 8.360 nan 0.000 0.450 55 A N 1.060 123.885 122.820 0.010 0.000 1.933 55 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 55 A C 1.873 179.458 177.584 0.002 0.000 1.175 55 A CA 1.517 53.558 52.037 0.007 0.000 0.628 55 A CB -0.431 18.573 19.000 0.007 0.000 0.814 55 A HN 0.232 nan 8.150 nan 0.000 0.444 56 E N -0.487 119.710 120.200 -0.004 0.000 2.038 56 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 56 E C 2.238 178.825 176.600 -0.023 0.000 1.000 56 E CA 1.373 57.765 56.400 -0.014 0.000 0.803 56 E CB -0.201 29.487 29.700 -0.020 0.000 0.750 56 E HN 0.527 nan 8.360 nan 0.000 0.448 57 R N 0.223 120.709 120.500 -0.024 0.000 2.235 57 R HA -0.042 4.298 4.340 -0.000 0.000 0.213 57 R C 2.210 178.502 176.300 -0.013 0.000 1.059 57 R CA 0.292 56.371 56.100 -0.035 0.000 0.997 57 R CB 0.022 30.302 30.300 -0.033 0.000 0.884 57 R HN 0.189 nan 8.270 nan 0.000 0.462 58 I N 1.269 121.839 120.570 0.000 0.000 2.252 58 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 58 I C 1.498 177.625 176.117 0.017 0.000 1.102 58 I CA 1.436 62.744 61.300 0.013 0.000 1.385 58 I CB -0.606 37.403 38.000 0.015 0.000 1.064 58 I HN 0.076 nan 8.210 nan 0.000 0.414 59 K N 0.785 121.190 120.400 0.009 0.000 2.643 59 K HA 0.008 4.328 4.320 -0.000 0.000 0.193 59 K C 1.505 178.115 176.600 0.017 0.000 1.027 59 K CA 0.449 56.744 56.287 0.013 0.000 1.033 59 K CB 0.193 32.697 32.500 0.007 0.000 0.827 59 K HN 0.407 nan 8.250 nan 0.000 0.500 60 L N -0.892 120.341 121.223 0.017 0.000 2.590 60 L HA 0.092 4.432 4.340 -0.000 0.000 0.181 60 L C 1.495 178.394 176.870 0.050 0.000 1.134 60 L CA 0.072 54.932 54.840 0.034 0.000 0.850 60 L CB -0.310 41.758 42.059 0.015 0.000 1.172 60 L HN 0.033 nan 8.230 nan 0.000 0.498 61 L N 1.269 122.518 121.223 0.043 0.000 2.762 61 L HA -0.014 4.326 4.340 -0.000 0.000 0.250 61 L C 1.955 178.897 176.870 0.121 0.000 1.160 61 L CA -0.073 54.809 54.840 0.070 0.000 0.951 61 L CB -0.645 41.445 42.059 0.052 0.000 1.148 61 L HN 0.314 nan 8.230 nan 0.000 0.424 62 L N 0.537 121.810 121.223 0.083 0.000 1.971 62 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 62 L C 0.207 177.128 176.870 0.083 0.000 1.072 62 L CA 1.678 56.561 54.840 0.071 0.000 0.758 62 L CB -1.797 40.291 42.059 0.048 0.000 0.889 62 L HN 0.337 nan 8.230 nan 0.000 0.433 63 P HA -0.164 nan 4.420 nan 0.000 0.220 63 P C 0.469 177.837 177.300 0.113 0.000 1.148 63 P CA 1.018 64.169 63.100 0.085 0.000 0.803 63 P CB -0.039 31.713 31.700 0.087 0.000 0.782 64 Y N 0.000 120.306 120.300 0.010 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 64 Y CB 0.000 38.466 38.460 0.011 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758