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 3pyo_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 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.104 63.100 0.006 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N 2.411 122.817 120.400 0.010 0.000 6.357 3 K HA -0.106 4.214 4.320 -0.000 0.000 0.664 3 K C 0.041 176.649 176.600 0.015 0.000 1.803 3 K CA 0.443 56.738 56.287 0.013 0.000 1.595 3 K CB -0.410 32.098 32.500 0.012 0.000 1.816 3 K HN 0.461 nan 8.250 nan 0.000 0.323 4 M N 3.139 122.750 119.600 0.018 0.000 2.250 4 M HA 0.002 4.482 4.480 -0.000 0.000 0.337 4 M C 0.641 176.955 176.300 0.023 0.000 1.161 4 M CA 0.956 56.268 55.300 0.021 0.000 1.088 4 M CB -0.004 32.612 32.600 0.027 0.000 1.639 4 M HN 0.204 nan 8.290 nan 0.000 0.447 5 K N 1.787 122.197 120.400 0.016 0.000 2.172 5 K HA 0.278 4.598 4.320 -0.000 0.000 0.276 5 K C 0.161 176.774 176.600 0.021 0.000 1.013 5 K CA -0.492 55.802 56.287 0.011 0.000 0.913 5 K CB 0.870 33.364 32.500 -0.010 0.000 1.055 5 K HN 0.690 nan 8.250 nan 0.000 0.461 6 T N -0.465 114.105 114.554 0.027 0.000 2.916 6 T HA -0.058 4.292 4.350 -0.000 0.000 0.303 6 T C 0.319 175.032 174.700 0.021 0.000 1.025 6 T CA -0.503 61.617 62.100 0.033 0.000 1.142 6 T CB 0.440 69.318 68.868 0.016 0.000 0.947 6 T HN 0.457 nan 8.240 nan 0.000 0.544 7 H N 3.581 122.625 119.070 -0.044 0.000 3.160 7 H HA 0.137 4.693 4.556 -0.000 0.000 0.257 7 H C 0.958 176.239 175.328 -0.079 0.000 1.140 7 H CA -0.369 55.650 56.048 -0.048 0.000 1.492 7 H CB 0.517 30.257 29.762 -0.036 0.000 1.529 7 H HN 0.614 nan 8.280 nan 0.000 0.490 8 K N 3.359 123.734 120.400 -0.042 0.000 2.057 8 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 8 K C 2.105 178.741 176.600 0.060 0.000 1.049 8 K CA 1.062 57.329 56.287 -0.034 0.000 0.931 8 K CB -0.494 31.961 32.500 -0.076 0.000 0.714 8 K HN 0.735 nan 8.250 nan 0.000 0.440 9 G N 0.988 109.889 108.800 0.169 0.000 2.462 9 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 9 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 9 G C 1.560 176.546 174.900 0.144 0.000 1.121 9 G CA 1.183 46.407 45.100 0.207 0.000 0.758 9 G HN 0.407 nan 8.290 nan 0.000 0.559 10 A N -0.204 122.711 122.820 0.158 0.000 2.044 10 A HA 0.268 4.588 4.320 -0.000 0.000 0.213 10 A C 2.154 179.698 177.584 -0.066 0.000 1.169 10 A CA 1.443 53.437 52.037 -0.073 0.000 0.724 10 A CB -0.149 18.689 19.000 -0.270 0.000 0.840 10 A HN 0.227 nan 8.150 nan 0.000 0.463 11 K N 1.155 121.513 120.400 -0.071 0.000 2.097 11 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 11 K C 1.088 177.614 176.600 -0.123 0.000 1.050 11 K CA 1.319 57.503 56.287 -0.171 0.000 0.938 11 K CB -0.249 32.035 32.500 -0.359 0.000 0.718 11 K HN 0.430 nan 8.250 nan 0.000 0.442 12 K N 0.678 121.032 120.400 -0.077 0.000 2.574 12 K HA -0.085 4.235 4.320 -0.000 0.000 0.193 12 K C 1.270 177.847 176.600 -0.039 0.000 1.035 12 K CA 0.746 57.003 56.287 -0.051 0.000 0.982 12 K CB 0.058 32.541 32.500 -0.028 0.000 0.795 12 K HN 0.303 nan 8.250 nan 0.000 0.491 13 R N -1.912 118.558 120.500 -0.048 0.000 2.471 13 R HA 0.148 4.488 4.340 -0.000 0.000 0.326 13 R C -0.775 175.485 176.300 -0.066 0.000 0.875 13 R CA -0.254 55.816 56.100 -0.049 0.000 1.102 13 R CB 0.704 30.981 30.300 -0.038 0.000 1.749 13 R HN -0.127 nan 8.270 nan 0.000 0.487 14 V N 2.003 121.877 119.914 -0.066 0.000 2.577 14 V HA 0.297 4.417 4.120 -0.000 0.000 0.294 14 V C -1.194 174.874 176.094 -0.044 0.000 1.052 14 V CA -0.748 61.511 62.300 -0.069 0.000 0.891 14 V CB 2.034 33.816 31.823 -0.069 0.000 1.017 14 V HN 0.220 nan 8.190 nan 0.000 0.436 15 K N 5.011 125.389 120.400 -0.037 0.000 2.183 15 K HA 0.610 4.930 4.320 -0.000 0.000 0.274 15 K C -0.461 176.139 176.600 -0.001 0.000 1.009 15 K CA -0.530 55.757 56.287 -0.000 0.000 0.888 15 K CB 1.635 34.138 32.500 0.004 0.000 1.078 15 K HN 0.738 nan 8.250 nan 0.000 0.459 16 I N 4.691 125.277 120.570 0.026 0.000 2.395 16 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 16 I C 0.324 176.451 176.117 0.018 0.000 1.023 16 I CA -0.251 61.061 61.300 0.021 0.000 1.350 16 I CB 1.093 39.114 38.000 0.037 0.000 1.409 16 I HN 0.893 nan 8.210 nan 0.000 0.507 17 T N 3.880 118.439 114.554 0.009 0.000 2.748 17 T HA 0.260 4.610 4.350 -0.000 0.000 0.304 17 T C 1.232 175.937 174.700 0.008 0.000 1.041 17 T CA 0.020 62.124 62.100 0.007 0.000 1.033 17 T CB 1.323 70.194 68.868 0.005 0.000 0.995 17 T HN 0.748 nan 8.240 nan 0.000 0.536 18 A N 0.964 123.787 122.820 0.005 0.000 2.015 18 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 18 A C 2.618 180.204 177.584 0.004 0.000 1.163 18 A CA 1.852 53.891 52.037 0.003 0.000 0.646 18 A CB -1.345 17.655 19.000 0.001 0.000 0.806 18 A HN 1.085 nan 8.150 nan 0.000 0.448 19 S N -1.634 114.069 115.700 0.006 0.000 2.317 19 S HA 0.351 4.821 4.470 -0.000 0.000 0.212 19 S C 1.464 176.069 174.600 0.008 0.000 1.030 19 S CA 1.453 59.657 58.200 0.007 0.000 0.970 19 S CB -0.466 62.739 63.200 0.008 0.000 0.928 19 S HN 1.357 nan 8.310 nan 0.000 0.451 20 G N 0.187 108.994 108.800 0.010 0.000 4.589 20 G HA2 0.157 4.117 3.960 -0.000 0.000 0.218 20 G HA3 0.157 4.117 3.960 -0.000 0.000 0.218 20 G C -0.301 174.607 174.900 0.014 0.000 0.678 20 G CA -0.642 44.465 45.100 0.012 0.000 0.859 20 G HN 0.422 nan 8.290 nan 0.000 0.650 21 K N 0.392 120.800 120.400 0.013 0.000 2.098 21 K HA 0.667 4.987 4.320 -0.000 0.000 0.257 21 K C -0.650 175.957 176.600 0.011 0.000 0.999 21 K CA -0.511 55.786 56.287 0.015 0.000 0.924 21 K CB 2.502 35.013 32.500 0.018 0.000 1.028 21 K HN -0.067 nan 8.250 nan 0.000 0.466 22 V N 2.619 122.539 119.914 0.011 0.000 2.448 22 V HA 0.275 4.395 4.120 -0.000 0.000 0.295 22 V C -0.513 175.567 176.094 -0.024 0.000 1.025 22 V CA -0.783 61.515 62.300 -0.004 0.000 0.859 22 V CB 1.769 33.592 31.823 -0.000 0.000 0.988 22 V HN 0.445 nan 8.190 nan 0.000 0.431 23 V N 3.699 123.577 119.914 -0.060 0.000 2.769 23 V HA 1.015 5.135 4.120 -0.000 0.000 0.312 23 V C 0.186 176.153 176.094 -0.211 0.000 1.058 23 V CA -0.265 61.957 62.300 -0.129 0.000 0.952 23 V CB 1.800 33.565 31.823 -0.098 0.000 1.019 23 V HN 1.083 nan 8.190 nan 0.000 0.445 24 A N 3.231 125.800 122.820 -0.417 0.000 2.586 24 A HA 0.802 5.122 4.320 -0.000 0.000 0.290 24 A C -1.043 176.158 177.584 -0.640 0.000 1.086 24 A CA -0.760 51.018 52.037 -0.432 0.000 0.665 24 A CB 1.564 20.361 19.000 -0.337 0.000 1.279 24 A HN 0.581 nan 8.150 nan 0.000 0.423 25 M N 1.402 120.789 119.600 -0.356 0.000 2.240 25 M HA 0.254 4.734 4.480 -0.000 0.000 0.333 25 M C 0.412 176.641 176.300 -0.118 0.000 1.110 25 M CA -0.041 55.125 55.300 -0.223 0.000 1.173 25 M CB 0.340 32.889 32.600 -0.085 0.000 1.458 25 M HN 0.569 nan 8.290 nan 0.000 0.458 26 K N 1.965 122.431 120.400 0.109 0.000 2.401 26 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 26 K C 0.220 176.953 176.600 0.221 0.000 1.018 26 K CA 0.074 56.594 56.287 0.389 0.000 0.981 26 K CB 0.361 33.032 32.500 0.285 0.000 0.933 26 K HN 0.842 nan 8.250 nan 0.000 0.477 27 T N -1.618 113.077 114.554 0.235 0.000 2.828 27 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 27 T C 0.718 175.476 174.700 0.096 0.000 1.019 27 T CA -0.011 62.169 62.100 0.134 0.000 1.031 27 T CB 0.928 69.864 68.868 0.114 0.000 1.001 27 T HN 0.730 nan 8.240 nan 0.000 0.531 28 G N 0.997 109.844 108.800 0.080 0.000 2.381 28 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.281 28 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.281 28 G C 0.056 175.005 174.900 0.081 0.000 0.984 28 G CA 0.521 45.668 45.100 0.079 0.000 1.339 28 G HN 1.054 nan 8.290 nan 0.000 0.485 29 K N -0.806 119.643 120.400 0.082 0.000 2.608 29 K HA 0.194 4.514 4.320 -0.000 0.000 0.209 29 K C 1.912 178.553 176.600 0.068 0.000 1.369 29 K CA -0.414 55.915 56.287 0.069 0.000 1.029 29 K CB 0.145 32.680 32.500 0.059 0.000 1.139 29 K HN 0.166 nan 8.250 nan 0.000 0.623 30 R N -0.224 120.329 120.500 0.088 0.000 2.167 30 R HA 0.146 4.486 4.340 -0.000 0.000 0.201 30 R C 1.622 177.994 176.300 0.120 0.000 1.024 30 R CA 1.046 57.200 56.100 0.090 0.000 1.053 30 R CB 0.069 30.422 30.300 0.087 0.000 0.987 30 R HN 0.328 nan 8.270 nan 0.000 0.493 31 H N 0.457 119.555 119.070 0.046 0.000 2.338 31 H HA 0.077 4.633 4.556 -0.000 0.000 0.291 31 H C 1.907 177.275 175.328 0.067 0.000 0.989 31 H CA 0.908 56.985 56.048 0.049 0.000 1.281 31 H CB 0.128 29.912 29.762 0.037 0.000 1.484 31 H HN 0.053 nan 8.280 nan 0.000 0.576 32 L N 0.702 122.076 121.223 0.251 0.000 2.137 32 L HA -0.086 4.254 4.340 -0.000 0.000 0.213 32 L C 1.103 178.065 176.870 0.154 0.000 1.085 32 L CA 1.222 56.181 54.840 0.198 0.000 0.760 32 L CB -1.047 41.120 42.059 0.181 0.000 0.893 32 L HN 0.178 nan 8.230 nan 0.000 0.434 33 N N -0.013 118.760 118.700 0.122 0.000 2.283 33 N HA -0.174 4.566 4.740 -0.000 0.000 0.236 33 N C 0.458 176.096 175.510 0.213 0.000 1.252 33 N CA 1.104 54.230 53.050 0.126 0.000 0.856 33 N CB 0.249 38.769 38.487 0.054 0.000 1.099 33 N HN 0.761 nan 8.380 nan 0.000 0.444 34 W N 2.171 123.452 121.300 -0.032 0.000 2.999 34 W HA 0.130 4.790 4.660 0.000 0.000 0.148 34 W C -1.068 175.439 176.519 -0.020 0.000 0.732 34 W CA -0.131 57.193 57.345 -0.035 0.000 1.240 34 W CB 0.410 29.849 29.460 -0.035 0.000 0.547 34 W HN 0.577 nan 8.180 nan 0.000 0.839 35 Q N 2.196 121.228 119.800 -1.280 0.000 3.116 35 Q HA 0.237 4.577 4.340 -0.000 0.000 0.199 35 Q C -1.756 173.700 176.000 -0.906 0.000 0.786 35 Q CA 0.063 55.120 55.803 -1.244 0.000 1.182 35 Q CB 0.781 28.467 28.738 -1.755 0.000 1.614 35 Q HN 0.126 nan 8.270 nan 0.000 0.566 36 K N 0.823 120.989 120.400 -0.390 0.000 2.328 36 K HA 0.544 4.864 4.320 -0.000 0.000 0.246 36 K C -0.289 176.233 176.600 -0.131 0.000 0.955 36 K CA -0.736 55.451 56.287 -0.166 0.000 0.817 36 K CB 1.799 34.272 32.500 -0.046 0.000 1.208 36 K HN 0.607 nan 8.250 nan 0.000 0.432 37 S N 0.059 115.714 115.700 -0.076 0.000 2.571 37 S HA -0.073 4.397 4.470 -0.000 0.000 0.298 37 S C 1.360 175.928 174.600 -0.055 0.000 1.280 37 S CA -0.018 58.146 58.200 -0.060 0.000 1.052 37 S CB 0.589 63.771 63.200 -0.030 0.000 0.799 37 S HN 0.863 nan 8.310 nan 0.000 0.501 38 G N 2.143 110.910 108.800 -0.054 0.000 2.485 38 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.221 38 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.221 38 G C 1.217 176.102 174.900 -0.026 0.000 1.115 38 G CA 1.018 46.092 45.100 -0.043 0.000 0.751 38 G HN 0.849 nan 8.290 nan 0.000 0.567 39 K N 0.319 120.707 120.400 -0.021 0.000 2.009 39 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 39 K C 2.319 178.916 176.600 -0.005 0.000 1.049 39 K CA 1.452 57.732 56.287 -0.010 0.000 0.929 39 K CB -0.163 32.332 32.500 -0.008 0.000 0.714 39 K HN 0.214 nan 8.250 nan 0.000 0.440 40 E N 1.340 121.536 120.200 -0.006 0.000 2.013 40 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 40 E C 2.178 178.782 176.600 0.007 0.000 1.018 40 E CA 1.895 58.297 56.400 0.003 0.000 0.834 40 E CB -0.644 29.059 29.700 0.005 0.000 0.770 40 E HN 0.640 nan 8.360 nan 0.000 0.459 41 I N -0.661 119.907 120.570 -0.003 0.000 2.399 41 I HA -0.260 3.910 4.170 -0.000 0.000 0.254 41 I C 2.633 178.754 176.117 0.007 0.000 1.146 41 I CA 1.659 62.960 61.300 0.002 0.000 1.412 41 I CB -0.322 37.669 38.000 -0.015 0.000 1.076 41 I HN -0.032 nan 8.210 nan 0.000 0.432 42 R N 0.651 121.154 120.500 0.004 0.000 2.080 42 R HA -0.072 4.268 4.340 -0.000 0.000 0.222 42 R C 2.375 178.686 176.300 0.019 0.000 1.107 42 R CA 0.846 56.951 56.100 0.008 0.000 0.980 42 R CB -0.094 30.207 30.300 0.002 0.000 0.879 42 R HN 0.410 nan 8.270 nan 0.000 0.439 43 Q N 0.569 120.381 119.800 0.020 0.000 2.234 43 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 43 Q C 1.419 177.449 176.000 0.050 0.000 0.980 43 Q CA 1.094 56.915 55.803 0.030 0.000 0.869 43 Q CB 0.078 28.829 28.738 0.021 0.000 0.912 43 Q HN 0.212 nan 8.270 nan 0.000 0.436 44 K N -0.370 120.059 120.400 0.048 0.000 2.426 44 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 44 K C 1.880 178.518 176.600 0.063 0.000 1.028 44 K CA 0.633 56.961 56.287 0.067 0.000 1.047 44 K CB -0.044 32.490 32.500 0.057 0.000 0.821 44 K HN 0.249 nan 8.250 nan 0.000 0.513 45 G N 2.433 111.260 108.800 0.045 0.000 2.394 45 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 45 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 45 G C 0.881 175.800 174.900 0.033 0.000 1.165 45 G CA 0.174 45.293 45.100 0.032 0.000 0.784 45 G HN 0.356 nan 8.290 nan 0.000 0.535 46 R N 0.152 120.680 120.500 0.047 0.000 2.652 46 R HA 0.568 4.908 4.340 -0.000 0.000 0.271 46 R C -0.471 175.857 176.300 0.047 0.000 1.129 46 R CA -0.467 55.659 56.100 0.043 0.000 1.200 46 R CB 0.705 31.036 30.300 0.053 0.000 1.146 46 R HN -0.005 nan 8.270 nan 0.000 0.581 47 K N 0.058 120.460 120.400 0.003 0.000 2.139 47 K HA 0.418 4.738 4.320 -0.000 0.000 0.243 47 K C -0.670 175.926 176.600 -0.008 0.000 0.983 47 K CA -0.680 55.541 56.287 -0.110 0.000 0.890 47 K CB 1.052 33.461 32.500 -0.153 0.000 1.090 47 K HN 0.506 nan 8.250 nan 0.000 0.445 48 F N -2.288 117.664 119.950 0.003 0.000 2.764 48 F HA 0.686 5.213 4.527 -0.000 0.000 0.347 48 F C -0.721 175.080 175.800 0.002 0.000 1.151 48 F CA -1.394 56.607 58.000 0.002 0.000 1.021 48 F CB 0.286 39.287 39.000 0.002 0.000 1.438 48 F HN 0.059 nan 8.300 nan 0.000 0.516 49 V N 1.667 121.773 119.914 0.319 0.000 2.850 49 V HA 0.506 4.626 4.120 -0.000 0.000 0.315 49 V C 0.186 176.444 176.094 0.274 0.000 1.064 49 V CA -0.740 61.677 62.300 0.195 0.000 0.979 49 V CB 1.586 33.474 31.823 0.109 0.000 1.039 49 V HN 0.752 nan 8.190 nan 0.000 0.452 50 L N 1.302 122.630 121.223 0.175 0.000 2.902 50 L HA 0.795 5.135 4.340 -0.000 0.000 0.229 50 L C 1.043 177.958 176.870 0.073 0.000 1.324 50 L CA 0.211 55.137 54.840 0.144 0.000 1.230 50 L CB 0.537 42.669 42.059 0.122 0.000 2.134 50 L HN 0.789 nan 8.230 nan 0.000 0.567 51 A N -0.695 122.154 122.820 0.048 0.000 1.873 51 A HA 0.276 4.596 4.320 -0.000 0.000 0.188 51 A C 1.530 179.127 177.584 0.021 0.000 2.054 51 A CA 0.043 52.097 52.037 0.028 0.000 1.506 51 A CB -0.244 18.765 19.000 0.016 0.000 1.084 51 A HN 0.470 nan 8.150 nan 0.000 0.620 52 K N 0.345 120.754 120.400 0.015 0.000 2.078 52 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 52 K C -1.247 175.359 176.600 0.011 0.000 1.043 52 K CA 1.383 57.676 56.287 0.011 0.000 0.960 52 K CB -0.844 31.660 32.500 0.007 0.000 0.761 52 K HN 0.383 nan 8.250 nan 0.000 0.448 53 P HA -0.160 nan 4.420 nan 0.000 0.223 53 P C 0.708 178.013 177.300 0.008 0.000 1.144 53 P CA 1.031 64.135 63.100 0.007 0.000 0.783 53 P CB 0.222 31.927 31.700 0.009 0.000 0.771 54 E N 0.310 120.520 120.200 0.017 0.000 2.097 54 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 54 E C 2.060 178.666 176.600 0.009 0.000 1.000 54 E CA 1.415 57.826 56.400 0.017 0.000 0.804 54 E CB -0.356 29.360 29.700 0.026 0.000 0.740 54 E HN 0.176 nan 8.360 nan 0.000 0.454 55 A N 0.792 123.618 122.820 0.009 0.000 1.930 55 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 55 A C 1.876 179.462 177.584 0.003 0.000 1.175 55 A CA 1.309 53.350 52.037 0.007 0.000 0.627 55 A CB -0.361 18.644 19.000 0.008 0.000 0.815 55 A HN 0.248 nan 8.150 nan 0.000 0.443 56 E N -0.444 119.756 120.200 -0.000 0.000 2.038 56 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 56 E C 2.283 178.873 176.600 -0.016 0.000 1.000 56 E CA 1.334 57.730 56.400 -0.007 0.000 0.803 56 E CB -0.172 29.522 29.700 -0.010 0.000 0.750 56 E HN 0.517 nan 8.360 nan 0.000 0.448 57 R N 0.227 120.712 120.500 -0.024 0.000 2.189 57 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 57 R C 2.300 178.588 176.300 -0.021 0.000 1.092 57 R CA 0.402 56.477 56.100 -0.041 0.000 0.989 57 R CB -0.009 30.261 30.300 -0.049 0.000 0.876 57 R HN 0.190 nan 8.270 nan 0.000 0.457 58 I N 1.304 121.872 120.570 -0.004 0.000 2.226 58 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 58 I C 1.459 177.585 176.117 0.016 0.000 1.100 58 I CA 1.484 62.789 61.300 0.010 0.000 1.374 58 I CB -0.584 37.424 38.000 0.013 0.000 1.057 58 I HN 0.100 nan 8.210 nan 0.000 0.413 59 K N 0.772 121.179 120.400 0.011 0.000 2.611 59 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 59 K C 1.516 178.132 176.600 0.026 0.000 1.026 59 K CA 0.430 56.728 56.287 0.018 0.000 1.063 59 K CB 0.205 32.713 32.500 0.014 0.000 0.839 59 K HN 0.421 nan 8.250 nan 0.000 0.505 60 L N -1.009 120.229 121.223 0.026 0.000 2.590 60 L HA 0.114 4.454 4.340 -0.000 0.000 0.181 60 L C 1.376 178.280 176.870 0.056 0.000 1.134 60 L CA -0.013 54.856 54.840 0.047 0.000 0.850 60 L CB -0.429 41.653 42.059 0.039 0.000 1.172 60 L HN -0.009 nan 8.230 nan 0.000 0.498 61 L N 1.665 122.915 121.223 0.045 0.000 2.933 61 L HA -0.007 4.333 4.340 -0.000 0.000 0.258 61 L C 1.791 178.733 176.870 0.120 0.000 1.253 61 L CA -0.038 54.847 54.840 0.075 0.000 1.096 61 L CB -0.758 41.335 42.059 0.057 0.000 1.432 61 L HN 0.327 nan 8.230 nan 0.000 0.418 62 L N 0.525 121.800 121.223 0.086 0.000 2.005 62 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 62 L C 0.249 177.167 176.870 0.080 0.000 1.072 62 L CA 1.403 56.285 54.840 0.071 0.000 0.744 62 L CB -1.502 40.586 42.059 0.049 0.000 0.895 62 L HN 0.359 nan 8.230 nan 0.000 0.433 63 P HA -0.154 nan 4.420 nan 0.000 0.220 63 P C 0.358 177.720 177.300 0.103 0.000 1.148 63 P CA 1.008 64.157 63.100 0.081 0.000 0.803 63 P CB -0.014 31.736 31.700 0.084 0.000 0.782 64 Y N 0.000 120.306 120.300 0.009 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 0.007 0.000 1.940 64 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758