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 3pyq_1_N DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.047 52.037 0.018 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 R N 0.664 121.179 120.500 0.024 0.000 2.167 3 R HA 0.152 4.492 4.340 -0.000 0.000 0.195 3 R C 1.709 178.029 176.300 0.033 0.000 1.027 3 R CA 1.037 57.155 56.100 0.030 0.000 1.114 3 R CB 0.012 30.327 30.300 0.024 0.000 1.075 3 R HN 0.397 nan 8.270 nan 0.000 0.538 4 K N 1.017 121.432 120.400 0.026 0.000 2.031 4 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 4 K C 1.709 178.325 176.600 0.026 0.000 1.049 4 K CA 1.720 58.022 56.287 0.024 0.000 0.939 4 K CB -0.308 32.202 32.500 0.017 0.000 0.717 4 K HN 0.222 nan 8.250 nan 0.000 0.438 5 A N 0.372 123.207 122.820 0.026 0.000 2.070 5 A HA -0.060 4.259 4.320 -0.000 0.000 0.220 5 A C 2.130 179.738 177.584 0.040 0.000 1.159 5 A CA 1.126 53.179 52.037 0.027 0.000 0.656 5 A CB -0.483 18.530 19.000 0.023 0.000 0.800 5 A HN 0.350 nan 8.150 nan 0.000 0.453 6 L N -0.490 120.765 121.223 0.053 0.000 2.162 6 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 6 L C 2.395 179.323 176.870 0.098 0.000 1.086 6 L CA 1.140 56.034 54.840 0.090 0.000 0.778 6 L CB -0.266 41.852 42.059 0.098 0.000 0.928 6 L HN 0.620 nan 8.230 nan 0.000 0.446 7 I N -2.474 118.136 120.570 0.066 0.000 2.493 7 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 7 I C 2.118 178.242 176.117 0.011 0.000 1.160 7 I CA 1.436 62.762 61.300 0.043 0.000 1.445 7 I CB -0.423 37.598 38.000 0.035 0.000 1.086 7 I HN 0.061 nan 8.210 nan 0.000 0.433 8 E N 1.453 121.662 120.200 0.014 0.000 2.076 8 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 8 E C 2.174 178.769 176.600 -0.007 0.000 0.979 8 E CA 1.087 57.487 56.400 0.000 0.000 0.807 8 E CB -0.197 29.506 29.700 0.005 0.000 0.761 8 E HN 0.567 nan 8.360 nan 0.000 0.454 9 K N -0.329 120.079 120.400 0.013 0.000 2.283 9 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 9 K C 1.751 178.340 176.600 -0.018 0.000 1.048 9 K CA 0.939 57.236 56.287 0.017 0.000 0.948 9 K CB -0.061 32.474 32.500 0.059 0.000 0.742 9 K HN 0.147 nan 8.250 nan 0.000 0.458 10 A N 1.199 123.980 122.820 -0.066 0.000 2.066 10 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 10 A C 1.446 178.886 177.584 -0.241 0.000 1.157 10 A CA 1.132 52.991 52.037 -0.297 0.000 0.670 10 A CB -0.072 18.712 19.000 -0.360 0.000 0.804 10 A HN 0.294 nan 8.150 nan 0.000 0.453 11 K N -1.282 119.043 120.400 -0.125 0.000 2.374 11 K HA 0.160 4.480 4.320 -0.000 0.000 0.196 11 K C 1.817 178.376 176.600 -0.069 0.000 1.023 11 K CA 0.070 56.301 56.287 -0.094 0.000 1.103 11 K CB 0.306 32.769 32.500 -0.062 0.000 0.848 11 K HN 0.292 nan 8.250 nan 0.000 0.528 12 R N 0.995 121.457 120.500 -0.063 0.000 2.052 12 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 12 R C -0.002 176.267 176.300 -0.051 0.000 1.145 12 R CA 1.484 57.556 56.100 -0.046 0.000 0.952 12 R CB -0.135 30.145 30.300 -0.033 0.000 0.847 12 R HN -0.007 nan 8.270 nan 0.000 0.431 13 T N 0.844 115.365 114.554 -0.054 0.000 3.626 13 T HA -0.103 4.247 4.350 -0.000 0.000 0.393 13 T C -2.054 172.607 174.700 -0.064 0.000 0.765 13 T CA 0.516 62.586 62.100 -0.050 0.000 2.006 13 T CB -0.900 67.941 68.868 -0.045 0.000 1.739 13 T HN 0.425 nan 8.240 nan 0.000 0.720 14 P HA 0.040 nan 4.420 nan 0.000 0.212 14 P C 1.124 178.317 177.300 -0.178 0.000 1.179 14 P CA 0.932 63.969 63.100 -0.104 0.000 0.898 14 P CB 0.359 32.003 31.700 -0.094 0.000 0.775 15 K N -0.386 119.850 120.400 -0.272 0.000 2.863 15 K HA 0.231 4.551 4.320 -0.000 0.000 0.304 15 K C 1.015 177.349 176.600 -0.443 0.000 1.015 15 K CA -0.464 55.468 56.287 -0.592 0.000 1.093 15 K CB -0.658 31.279 32.500 -0.939 0.000 1.345 15 K HN -0.034 nan 8.250 nan 0.000 0.500 16 F N 1.642 121.601 119.950 0.016 0.000 2.668 16 F HA -0.101 4.426 4.527 -0.000 0.000 0.338 16 F C 1.901 177.712 175.800 0.019 0.000 1.194 16 F CA 0.038 58.047 58.000 0.015 0.000 1.385 16 F CB -0.207 38.803 39.000 0.016 0.000 1.088 16 F HN 0.479 nan 8.300 nan 0.000 0.624 17 K N -0.702 119.819 120.400 0.203 0.000 2.283 17 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 17 K C 0.478 177.151 176.600 0.123 0.000 1.048 17 K CA 1.154 57.510 56.287 0.115 0.000 0.948 17 K CB -0.473 32.077 32.500 0.083 0.000 0.742 17 K HN 0.422 nan 8.250 nan 0.000 0.458 18 V N 1.890 121.902 119.914 0.163 0.000 3.299 18 V HA 0.133 4.253 4.120 -0.000 0.000 0.369 18 V C 0.864 177.058 176.094 0.167 0.000 1.245 18 V CA 0.301 62.684 62.300 0.137 0.000 1.459 18 V CB -1.336 30.546 31.823 0.100 0.000 1.203 18 V HN 0.363 nan 8.190 nan 0.000 0.451 19 R N 0.217 120.819 120.500 0.171 0.000 2.591 19 R HA 0.317 4.657 4.340 -0.000 0.000 0.288 19 R C 1.254 177.669 176.300 0.192 0.000 0.947 19 R CA 0.479 56.705 56.100 0.209 0.000 1.085 19 R CB 0.650 31.051 30.300 0.168 0.000 1.618 19 R HN 0.361 nan 8.270 nan 0.000 0.524 20 A N 2.218 125.088 122.820 0.083 0.000 2.958 20 A HA 0.102 4.422 4.320 -0.000 0.000 0.247 20 A C 0.109 177.663 177.584 -0.049 0.000 1.679 20 A CA -0.326 51.687 52.037 -0.040 0.000 1.345 20 A CB -1.245 17.739 19.000 -0.026 0.000 1.013 20 A HN 0.332 nan 8.150 nan 0.000 0.641 21 Y N -0.435 119.879 120.300 0.025 0.000 2.511 21 Y HA 0.374 4.924 4.550 -0.000 0.000 0.347 21 Y C 0.961 176.874 175.900 0.022 0.000 1.257 21 Y CA -0.472 57.641 58.100 0.022 0.000 1.469 21 Y CB -0.562 37.910 38.460 0.021 0.000 1.353 21 Y HN 0.332 nan 8.280 nan 0.000 0.617 22 T N 0.836 115.483 114.554 0.155 0.000 2.932 22 T HA 0.350 4.700 4.350 -0.000 0.000 0.312 22 T C -0.325 174.440 174.700 0.109 0.000 1.071 22 T CA -0.538 61.611 62.100 0.081 0.000 1.128 22 T CB 0.842 69.770 68.868 0.100 0.000 0.984 22 T HN 0.944 nan 8.240 nan 0.000 0.549 23 R N 1.785 122.305 120.500 0.034 0.000 2.542 23 R HA 0.387 4.727 4.340 -0.000 0.000 0.284 23 R C -0.552 175.780 176.300 0.054 0.000 1.167 23 R CA -0.571 55.561 56.100 0.054 0.000 1.000 23 R CB 0.534 30.804 30.300 -0.050 0.000 1.229 23 R HN 1.056 nan 8.270 nan 0.000 0.416 24 C N 4.243 123.593 119.300 0.082 0.000 2.597 24 C HA 0.134 4.594 4.460 -0.000 0.000 0.412 24 C C 1.591 176.617 174.990 0.060 0.000 1.348 24 C CA -0.072 58.996 59.018 0.083 0.000 1.769 24 C CB -0.269 27.524 27.740 0.089 0.000 2.641 24 C HN 0.715 nan 8.230 nan 0.000 0.612 25 V N 6.618 126.569 119.914 0.062 0.000 2.374 25 V HA -0.030 4.090 4.120 -0.000 0.000 0.241 25 V C 2.619 178.739 176.094 0.043 0.000 1.034 25 V CA 1.417 63.744 62.300 0.044 0.000 1.037 25 V CB -0.958 30.890 31.823 0.043 0.000 0.682 25 V HN 0.868 nan 8.190 nan 0.000 0.463 26 R N 0.567 121.098 120.500 0.052 0.000 2.177 26 R HA -0.207 4.133 4.340 -0.000 0.000 0.221 26 R C 2.336 178.659 176.300 0.038 0.000 1.110 26 R CA 2.356 58.482 56.100 0.044 0.000 0.875 26 R CB -0.930 29.398 30.300 0.047 0.000 0.810 26 R HN 0.682 nan 8.270 nan 0.000 0.437 27 C N -0.778 118.547 119.300 0.041 0.000 2.626 27 C HA 0.401 4.861 4.460 -0.000 0.000 0.266 27 C C 1.189 176.203 174.990 0.040 0.000 1.317 27 C CA -0.272 58.768 59.018 0.036 0.000 1.716 27 C CB -0.819 26.942 27.740 0.035 0.000 1.819 27 C HN 0.766 nan 8.230 nan 0.000 0.578 28 G N 1.683 110.511 108.800 0.046 0.000 2.333 28 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.296 28 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.296 28 G C 0.003 174.940 174.900 0.063 0.000 1.059 28 G CA 0.518 45.649 45.100 0.051 0.000 1.050 28 G HN 1.028 nan 8.290 nan 0.000 0.508 29 R N -0.279 120.261 120.500 0.068 0.000 2.539 29 R HA 0.615 4.955 4.340 -0.000 0.000 0.275 29 R C 1.625 177.981 176.300 0.093 0.000 1.077 29 R CA 0.601 56.744 56.100 0.071 0.000 1.097 29 R CB 0.481 30.820 30.300 0.066 0.000 1.018 29 R HN 0.557 nan 8.270 nan 0.000 0.483 30 A N 4.694 127.566 122.820 0.086 0.000 2.072 30 A HA 0.067 4.386 4.320 -0.000 0.000 0.216 30 A C 0.256 177.892 177.584 0.086 0.000 1.156 30 A CA 0.739 52.840 52.037 0.107 0.000 0.701 30 A CB -0.165 18.866 19.000 0.051 0.000 0.816 30 A HN 0.802 nan 8.150 nan 0.000 0.458 31 R N -4.001 116.533 120.500 0.057 0.000 2.846 31 R HA 0.656 4.996 4.340 -0.000 0.000 0.263 31 R C 0.014 176.333 176.300 0.031 0.000 1.080 31 R CA -0.155 55.966 56.100 0.035 0.000 0.961 31 R CB 0.460 30.765 30.300 0.008 0.000 1.231 31 R HN 0.020 nan 8.270 nan 0.000 0.465 32 S N -1.185 114.512 115.700 -0.006 0.000 3.521 32 S HA -0.115 4.355 4.470 -0.000 0.000 0.328 32 S C -0.135 174.464 174.600 -0.003 0.000 1.165 32 S CA 0.888 59.068 58.200 -0.033 0.000 0.941 32 S CB -1.234 61.978 63.200 0.020 0.000 0.951 32 S HN 0.397 nan 8.310 nan 0.000 0.539 33 V N 2.553 122.475 119.914 0.014 0.000 2.372 33 V HA 0.245 4.365 4.120 -0.000 0.000 0.261 33 V C 0.370 176.508 176.094 0.074 0.000 1.055 33 V CA -0.400 61.956 62.300 0.093 0.000 0.930 33 V CB -0.283 31.602 31.823 0.103 0.000 1.031 33 V HN 0.377 nan 8.190 nan 0.000 0.479 34 Y N 4.648 125.021 120.300 0.121 0.000 2.511 34 Y HA 0.134 4.684 4.550 -0.000 0.000 0.332 34 Y C 1.675 177.687 175.900 0.187 0.000 1.177 34 Y CA 0.074 58.274 58.100 0.167 0.000 1.422 34 Y CB 0.516 39.112 38.460 0.227 0.000 1.271 34 Y HN 0.514 nan 8.280 nan 0.000 0.550 35 R N 1.870 122.546 120.500 0.294 0.000 2.093 35 R HA -0.132 4.208 4.340 -0.000 0.000 0.224 35 R C 1.824 178.261 176.300 0.228 0.000 1.101 35 R CA 1.188 57.412 56.100 0.207 0.000 0.979 35 R CB -0.335 30.051 30.300 0.143 0.000 0.877 35 R HN 0.722 nan 8.270 nan 0.000 0.441 36 F N 0.918 120.966 119.950 0.163 0.000 2.046 36 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 36 F C 1.715 177.514 175.800 -0.002 0.000 1.123 36 F CA 1.602 59.641 58.000 0.066 0.000 1.199 36 F CB -0.272 38.777 39.000 0.082 0.000 0.972 36 F HN -0.159 nan 8.300 nan 0.000 0.474 37 F N 0.293 120.459 119.950 0.361 0.000 2.335 37 F HA 0.186 4.713 4.527 -0.000 0.000 0.296 37 F C 2.164 178.013 175.800 0.081 0.000 1.091 37 F CA 1.223 59.332 58.000 0.181 0.000 1.399 37 F CB -0.596 38.532 39.000 0.213 0.000 1.067 37 F HN 0.200 nan 8.300 nan 0.000 0.520 38 G N 0.917 109.894 108.800 0.295 0.000 2.148 38 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 38 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 38 G C 0.105 175.120 174.900 0.191 0.000 0.981 38 G CA 0.327 45.537 45.100 0.183 0.000 0.670 38 G HN 0.283 nan 8.290 nan 0.000 0.528 39 L N -0.394 120.984 121.223 0.259 0.000 2.304 39 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 39 L C 1.594 178.585 176.870 0.203 0.000 1.010 39 L CA -0.940 54.011 54.840 0.185 0.000 0.813 39 L CB 1.548 43.689 42.059 0.137 0.000 1.315 39 L HN 0.466 nan 8.230 nan 0.000 0.445 40 C N -0.542 118.843 119.300 0.142 0.000 2.422 40 C HA 0.327 4.787 4.460 -0.000 0.000 0.364 40 C C 1.882 176.961 174.990 0.148 0.000 1.251 40 C CA -0.715 58.392 59.018 0.150 0.000 2.441 40 C CB 0.858 28.656 27.740 0.096 0.000 2.393 40 C HN 0.987 nan 8.230 nan 0.000 0.606 41 R N 1.613 122.230 120.500 0.194 0.000 2.127 41 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 41 R C 1.506 177.839 176.300 0.054 0.000 1.134 41 R CA 1.543 57.745 56.100 0.170 0.000 0.975 41 R CB -0.557 29.866 30.300 0.206 0.000 0.865 41 R HN 0.718 nan 8.270 nan 0.000 0.447 42 I N 2.476 123.077 120.570 0.053 0.000 2.094 42 I HA -0.246 3.924 4.170 -0.000 0.000 0.234 42 I C 2.994 179.120 176.117 0.015 0.000 1.063 42 I CA 1.191 62.511 61.300 0.032 0.000 1.328 42 I CB -1.662 36.359 38.000 0.034 0.000 1.058 42 I HN 0.426 nan 8.210 nan 0.000 0.400 43 C N 0.973 120.283 119.300 0.016 0.000 2.419 43 C HA -0.097 4.363 4.460 -0.000 0.000 0.281 43 C C 2.724 177.692 174.990 -0.037 0.000 1.336 43 C CA -0.044 58.977 59.018 0.006 0.000 1.770 43 C CB -1.848 25.906 27.740 0.022 0.000 1.929 43 C HN 0.582 nan 8.230 nan 0.000 0.509 44 L N 2.035 123.206 121.223 -0.086 0.000 1.989 44 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 44 L C 2.886 179.630 176.870 -0.211 0.000 1.071 44 L CA 2.354 57.049 54.840 -0.242 0.000 0.749 44 L CB -1.155 40.696 42.059 -0.348 0.000 0.890 44 L HN 0.359 nan 8.230 nan 0.000 0.431 45 R N -0.603 119.823 120.500 -0.122 0.000 2.096 45 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 45 R C 2.181 178.517 176.300 0.061 0.000 1.127 45 R CA 1.690 57.749 56.100 -0.068 0.000 0.968 45 R CB -0.198 30.115 30.300 0.021 0.000 0.861 45 R HN 0.614 nan 8.270 nan 0.000 0.440 46 E N 0.350 120.590 120.200 0.066 0.000 2.058 46 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 46 E C 2.056 178.700 176.600 0.074 0.000 0.997 46 E CA 1.671 58.127 56.400 0.093 0.000 0.801 46 E CB -0.174 29.551 29.700 0.041 0.000 0.746 46 E HN 0.362 nan 8.360 nan 0.000 0.450 47 L N 0.558 121.789 121.223 0.013 0.000 2.056 47 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 47 L C 2.637 179.502 176.870 -0.008 0.000 1.078 47 L CA 0.854 55.699 54.840 0.009 0.000 0.749 47 L CB -0.534 41.524 42.059 -0.001 0.000 0.901 47 L HN 0.126 nan 8.230 nan 0.000 0.433 48 A N -0.616 122.154 122.820 -0.083 0.000 1.940 48 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 48 A C 2.151 179.650 177.584 -0.141 0.000 1.176 48 A CA 1.546 53.496 52.037 -0.145 0.000 0.631 48 A CB -0.793 18.048 19.000 -0.265 0.000 0.814 48 A HN 0.444 nan 8.150 nan 0.000 0.446 49 H N -0.316 118.736 119.070 -0.030 0.000 2.389 49 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 49 H C 1.709 177.031 175.328 -0.008 0.000 1.081 49 H CA 1.459 57.496 56.048 -0.019 0.000 1.345 49 H CB -0.006 29.744 29.762 -0.021 0.000 1.393 49 H HN 0.346 nan 8.280 nan 0.000 0.520 50 K N -0.083 120.383 120.400 0.109 0.000 2.148 50 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 50 K C 1.419 178.045 176.600 0.044 0.000 1.050 50 K CA 0.902 57.227 56.287 0.065 0.000 0.942 50 K CB -0.064 32.466 32.500 0.051 0.000 0.724 50 K HN 0.546 nan 8.250 nan 0.000 0.446 51 G N 1.137 109.957 108.800 0.034 0.000 2.159 51 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.227 51 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.227 51 G C 0.560 175.483 174.900 0.038 0.000 0.986 51 G CA 0.321 45.438 45.100 0.029 0.000 0.651 51 G HN 0.394 nan 8.290 nan 0.000 0.523 52 Q N -0.494 119.332 119.800 0.043 0.000 2.444 52 Q HA 0.290 4.630 4.340 -0.000 0.000 0.206 52 Q C 0.783 176.836 176.000 0.087 0.000 0.948 52 Q CA 0.384 56.220 55.803 0.055 0.000 0.946 52 Q CB 0.192 28.960 28.738 0.051 0.000 1.027 52 Q HN 0.592 nan 8.270 nan 0.000 0.513 53 L N 2.372 123.653 121.223 0.096 0.000 2.321 53 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 53 L C -2.354 174.605 176.870 0.148 0.000 1.050 53 L CA -2.101 52.847 54.840 0.180 0.000 0.893 53 L CB 0.511 42.680 42.059 0.185 0.000 1.272 53 L HN -0.223 nan 8.230 nan 0.000 0.435 54 P HA 0.044 nan 4.420 nan 0.000 0.262 54 P C 1.038 178.395 177.300 0.094 0.000 1.182 54 P CA 0.670 63.819 63.100 0.083 0.000 0.761 54 P CB 0.903 32.638 31.700 0.059 0.000 0.795 55 G N 1.790 110.629 108.800 0.066 0.000 2.220 55 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.269 55 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.269 55 G C 0.172 175.109 174.900 0.063 0.000 0.977 55 G CA 0.062 45.197 45.100 0.058 0.000 0.634 55 G HN 0.525 nan 8.290 nan 0.000 0.539 56 V N 2.284 122.249 119.914 0.086 0.000 2.313 56 V HA 0.439 4.559 4.120 -0.000 0.000 0.252 56 V C 0.922 177.024 176.094 0.014 0.000 1.112 56 V CA 0.000 62.340 62.300 0.067 0.000 0.984 56 V CB 0.577 32.465 31.823 0.109 0.000 1.157 56 V HN 0.507 nan 8.190 nan 0.000 0.493 57 R N 3.099 123.605 120.500 0.010 0.000 2.643 57 R HA 0.394 4.734 4.340 -0.000 0.000 0.272 57 R C 0.228 176.521 176.300 -0.013 0.000 0.995 57 R CA -1.013 55.087 56.100 -0.001 0.000 1.032 57 R CB 0.828 31.137 30.300 0.016 0.000 1.126 57 R HN 0.344 nan 8.270 nan 0.000 0.505 58 K N 2.109 122.496 120.400 -0.023 0.000 2.419 58 K HA 0.066 4.386 4.320 -0.000 0.000 0.282 58 K C -1.038 175.567 176.600 0.008 0.000 1.056 58 K CA 0.244 56.511 56.287 -0.032 0.000 1.035 58 K CB 0.442 32.923 32.500 -0.031 0.000 0.921 58 K HN 0.663 nan 8.250 nan 0.000 0.472 59 A N 3.588 126.419 122.820 0.019 0.000 2.450 59 A HA 0.334 4.654 4.320 -0.000 0.000 0.255 59 A C -0.500 177.087 177.584 0.004 0.000 1.096 59 A CA 0.002 52.098 52.037 0.099 0.000 0.778 59 A CB 0.291 19.406 19.000 0.192 0.000 1.031 59 A HN 0.629 nan 8.150 nan 0.000 0.494 60 S N 1.621 117.380 115.700 0.098 0.000 2.689 60 S HA 0.611 5.081 4.470 -0.000 0.000 0.274 60 S C -1.001 173.700 174.600 0.169 0.000 1.176 60 S CA -0.483 57.711 58.200 -0.010 0.000 1.014 60 S CB 0.597 63.796 63.200 -0.002 0.000 1.071 60 S HN 1.204 nan 8.310 nan 0.000 0.478 61 W N 0.000 121.296 121.300 -0.007 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.342 57.345 -0.006 0.000 1.226 61 W CB 0.000 29.456 29.460 -0.007 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535