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 2j02_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 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 R N 0.145 120.663 120.500 0.030 0.000 2.556 3 R HA 0.178 4.518 4.340 -0.000 0.000 0.276 3 R C 1.426 177.747 176.300 0.035 0.000 0.931 3 R CA 0.638 56.760 56.100 0.037 0.000 1.061 3 R CB 0.211 30.531 30.300 0.033 0.000 1.432 3 R HN 0.424 nan 8.270 nan 0.000 0.547 4 K N 1.111 121.527 120.400 0.027 0.000 1.992 4 K HA 0.181 4.501 4.320 -0.000 0.000 0.210 4 K C 1.700 178.315 176.600 0.025 0.000 1.036 4 K CA 1.830 58.130 56.287 0.022 0.000 0.946 4 K CB -0.446 32.064 32.500 0.017 0.000 0.742 4 K HN 0.092 nan 8.250 nan 0.000 0.442 5 A N 1.118 123.953 122.820 0.025 0.000 2.054 5 A HA -0.190 4.130 4.320 -0.000 0.000 0.223 5 A C 2.169 179.776 177.584 0.038 0.000 1.169 5 A CA 1.842 53.895 52.037 0.027 0.000 0.655 5 A CB -0.911 18.105 19.000 0.027 0.000 0.812 5 A HN 0.367 nan 8.150 nan 0.000 0.462 6 L N -0.528 120.725 121.223 0.050 0.000 2.007 6 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 6 L C 2.665 179.571 176.870 0.060 0.000 1.073 6 L CA 1.591 56.478 54.840 0.079 0.000 0.744 6 L CB -0.784 41.337 42.059 0.103 0.000 0.898 6 L HN 0.675 nan 8.230 nan 0.000 0.435 7 I N -1.186 119.408 120.570 0.040 0.000 2.229 7 I HA -0.346 3.824 4.170 -0.000 0.000 0.250 7 I C 2.077 178.187 176.117 -0.012 0.000 1.096 7 I CA 1.857 63.163 61.300 0.009 0.000 1.358 7 I CB -0.420 37.585 38.000 0.009 0.000 1.047 7 I HN 0.302 nan 8.210 nan 0.000 0.422 8 E N 1.318 121.518 120.200 0.001 0.000 2.028 8 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 8 E C 2.213 178.809 176.600 -0.007 0.000 0.984 8 E CA 1.248 57.644 56.400 -0.006 0.000 0.800 8 E CB -0.214 29.488 29.700 0.003 0.000 0.758 8 E HN 0.504 nan 8.360 nan 0.000 0.448 9 K N 0.833 121.242 120.400 0.015 0.000 2.160 9 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 9 K C 2.023 178.629 176.600 0.009 0.000 1.047 9 K CA 1.260 57.566 56.287 0.031 0.000 0.930 9 K CB -0.091 32.451 32.500 0.069 0.000 0.720 9 K HN 0.121 nan 8.250 nan 0.000 0.450 10 A N 1.225 124.018 122.820 -0.045 0.000 1.897 10 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 10 A C 1.861 179.336 177.584 -0.181 0.000 1.181 10 A CA 1.413 53.312 52.037 -0.229 0.000 0.620 10 A CB -0.278 18.484 19.000 -0.396 0.000 0.821 10 A HN 0.281 nan 8.150 nan 0.000 0.443 11 K N 0.025 120.360 120.400 -0.109 0.000 2.009 11 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 11 K C 0.661 177.226 176.600 -0.058 0.000 1.049 11 K CA 0.924 57.163 56.287 -0.079 0.000 0.929 11 K CB -0.225 32.244 32.500 -0.051 0.000 0.714 11 K HN 0.403 nan 8.250 nan 0.000 0.440 12 R N 0.312 120.788 120.500 -0.039 0.000 2.758 12 R HA -0.049 4.291 4.340 -0.000 0.000 0.263 12 R C 0.753 177.037 176.300 -0.027 0.000 1.010 12 R CA 0.738 56.822 56.100 -0.026 0.000 1.114 12 R CB 0.288 30.581 30.300 -0.012 0.000 0.985 12 R HN 0.186 nan 8.270 nan 0.000 0.439 13 T N 0.019 114.559 114.554 -0.024 0.000 3.092 13 T HA 0.075 4.425 4.350 -0.000 0.000 0.273 13 T C -1.498 173.186 174.700 -0.026 0.000 0.898 13 T CA -0.312 61.776 62.100 -0.018 0.000 0.868 13 T CB 0.150 69.005 68.868 -0.022 0.000 1.228 13 T HN 0.534 nan 8.240 nan 0.000 0.555 14 P HA -0.208 nan 4.420 nan 0.000 0.229 14 P C 0.385 177.608 177.300 -0.129 0.000 1.152 14 P CA 1.532 64.588 63.100 -0.072 0.000 0.915 14 P CB 0.026 31.687 31.700 -0.064 0.000 0.784 15 K N -0.104 120.225 120.400 -0.118 0.000 2.154 15 K HA 0.196 4.516 4.320 -0.000 0.000 0.264 15 K C 0.498 177.022 176.600 -0.127 0.000 1.008 15 K CA -0.911 55.236 56.287 -0.234 0.000 0.937 15 K CB -0.313 32.139 32.500 -0.080 0.000 1.002 15 K HN -0.017 nan 8.250 nan 0.000 0.469 16 F N 1.674 121.636 119.950 0.021 0.000 2.068 16 F HA -0.288 4.239 4.527 -0.000 0.000 0.455 16 F C 1.788 177.604 175.800 0.027 0.000 0.810 16 F CA 0.641 58.653 58.000 0.021 0.000 1.041 16 F CB -0.486 38.526 39.000 0.020 0.000 0.812 16 F HN 0.520 nan 8.300 nan 0.000 0.522 17 K N 0.893 121.394 120.400 0.168 0.000 2.362 17 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 17 K C 1.423 178.098 176.600 0.125 0.000 1.045 17 K CA 1.575 57.929 56.287 0.111 0.000 0.936 17 K CB -0.565 31.980 32.500 0.075 0.000 0.747 17 K HN 0.517 nan 8.250 nan 0.000 0.467 18 V N 1.964 121.971 119.914 0.155 0.000 2.252 18 V HA -0.263 3.856 4.120 -0.000 0.000 0.249 18 V C 2.298 178.466 176.094 0.124 0.000 1.056 18 V CA 2.091 64.458 62.300 0.111 0.000 1.022 18 V CB -0.732 31.135 31.823 0.074 0.000 0.641 18 V HN 0.384 nan 8.190 nan 0.000 0.445 19 R N 1.000 121.598 120.500 0.164 0.000 2.285 19 R HA 0.135 4.475 4.340 -0.000 0.000 0.213 19 R C 1.158 177.610 176.300 0.253 0.000 1.068 19 R CA 0.618 56.834 56.100 0.192 0.000 1.004 19 R CB -0.483 29.941 30.300 0.206 0.000 0.873 19 R HN 0.490 nan 8.270 nan 0.000 0.467 20 A N 2.196 125.118 122.820 0.170 0.000 2.500 20 A HA 0.082 4.402 4.320 -0.000 0.000 0.285 20 A C -0.341 177.336 177.584 0.155 0.000 1.183 20 A CA -0.001 52.103 52.037 0.112 0.000 0.851 20 A CB -0.610 18.426 19.000 0.060 0.000 1.091 20 A HN 0.347 nan 8.150 nan 0.000 0.521 21 Y N 0.887 121.205 120.300 0.030 0.000 2.587 21 Y HA 0.780 5.330 4.550 -0.000 0.000 0.337 21 Y C 0.602 176.519 175.900 0.027 0.000 1.065 21 Y CA -0.683 57.433 58.100 0.027 0.000 1.126 21 Y CB 0.279 38.754 38.460 0.025 0.000 1.279 21 Y HN 0.558 nan 8.280 nan 0.000 0.489 22 T N -0.106 114.503 114.554 0.092 0.000 2.753 22 T HA 0.664 5.014 4.350 -0.000 0.000 0.309 22 T C -0.471 174.235 174.700 0.010 0.000 1.043 22 T CA -0.484 61.624 62.100 0.012 0.000 0.964 22 T CB 1.076 69.992 68.868 0.081 0.000 1.206 22 T HN 1.038 nan 8.240 nan 0.000 0.528 23 R N -1.434 119.083 120.500 0.029 0.000 4.920 23 R HA 0.269 4.609 4.340 -0.000 0.000 0.241 23 R C -0.839 175.488 176.300 0.045 0.000 0.971 23 R CA -0.412 55.720 56.100 0.055 0.000 1.351 23 R CB -0.035 30.267 30.300 0.003 0.000 1.208 23 R HN 1.128 nan 8.270 nan 0.000 0.653 24 C N 3.740 123.081 119.300 0.069 0.000 2.494 24 C HA 0.058 4.518 4.460 -0.000 0.000 0.399 24 C C 1.912 176.922 174.990 0.033 0.000 1.388 24 C CA 0.313 59.368 59.018 0.062 0.000 1.657 24 C CB -0.200 27.577 27.740 0.061 0.000 2.585 24 C HN 0.601 nan 8.230 nan 0.000 0.601 25 V N 6.505 126.436 119.914 0.028 0.000 2.346 25 V HA -0.075 4.045 4.120 -0.000 0.000 0.244 25 V C 2.533 178.631 176.094 0.008 0.000 1.037 25 V CA 1.895 64.201 62.300 0.011 0.000 1.029 25 V CB -0.707 31.120 31.823 0.007 0.000 0.663 25 V HN 0.872 nan 8.190 nan 0.000 0.454 26 R N -0.010 120.496 120.500 0.009 0.000 2.070 26 R HA -0.069 4.271 4.340 -0.000 0.000 0.227 26 R C 1.323 177.629 176.300 0.009 0.000 1.147 26 R CA 1.580 57.683 56.100 0.005 0.000 0.924 26 R CB -0.481 29.818 30.300 -0.001 0.000 0.827 26 R HN 0.646 nan 8.270 nan 0.000 0.431 27 C N -0.167 119.141 119.300 0.015 0.000 2.401 27 C HA 0.623 5.083 4.460 -0.000 0.000 0.365 27 C C 1.122 176.129 174.990 0.028 0.000 1.250 27 C CA -1.281 57.749 59.018 0.020 0.000 2.131 27 C CB 0.753 28.506 27.740 0.021 0.000 2.445 27 C HN 0.532 nan 8.230 nan 0.000 0.550 28 G N 2.794 111.612 108.800 0.029 0.000 2.924 28 G HA2 0.297 4.257 3.960 -0.000 0.000 0.273 28 G HA3 0.297 4.257 3.960 -0.000 0.000 0.273 28 G C 0.186 175.118 174.900 0.054 0.000 0.734 28 G CA -0.197 44.926 45.100 0.039 0.000 2.065 28 G HN 0.941 nan 8.290 nan 0.000 0.580 29 R N 1.235 121.772 120.500 0.061 0.000 2.437 29 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 29 R C 0.888 177.248 176.300 0.101 0.000 0.955 29 R CA -0.453 55.692 56.100 0.074 0.000 0.851 29 R CB 1.362 31.701 30.300 0.065 0.000 1.161 29 R HN 0.193 nan 8.270 nan 0.000 0.446 30 A N 4.734 127.624 122.820 0.117 0.000 2.030 30 A HA 0.152 4.471 4.320 -0.000 0.000 0.215 30 A C 0.733 178.387 177.584 0.117 0.000 1.164 30 A CA 0.394 52.527 52.037 0.160 0.000 0.697 30 A CB 0.155 19.260 19.000 0.176 0.000 0.827 30 A HN 0.622 nan 8.150 nan 0.000 0.457 31 R N 0.493 121.043 120.500 0.083 0.000 2.500 31 R HA 0.339 4.679 4.340 -0.000 0.000 0.275 31 R C 0.438 176.786 176.300 0.080 0.000 1.051 31 R CA 0.536 56.675 56.100 0.065 0.000 1.088 31 R CB 0.626 30.953 30.300 0.046 0.000 1.063 31 R HN 0.619 nan 8.270 nan 0.000 0.511 32 S N -0.859 114.877 115.700 0.060 0.000 3.336 32 S HA -0.125 4.345 4.470 -0.000 0.000 0.362 32 S C -0.029 174.670 174.600 0.165 0.000 0.941 32 S CA 0.312 58.553 58.200 0.068 0.000 1.297 32 S CB -1.972 61.287 63.200 0.099 0.000 0.915 32 S HN 0.316 nan 8.310 nan 0.000 0.527 33 V N 0.735 120.727 119.914 0.130 0.000 3.302 33 V HA 0.818 4.938 4.120 -0.000 0.000 0.316 33 V C 0.096 176.344 176.094 0.256 0.000 1.111 33 V CA -1.086 61.378 62.300 0.273 0.000 1.029 33 V CB 0.582 32.512 31.823 0.178 0.000 1.170 33 V HN 0.554 nan 8.190 nan 0.000 0.452 34 Y N -0.312 120.068 120.300 0.133 0.000 2.499 34 Y HA 0.524 5.074 4.550 -0.000 0.000 0.347 34 Y C 1.079 177.071 175.900 0.153 0.000 0.987 34 Y CA -1.198 57.005 58.100 0.172 0.000 1.044 34 Y CB 1.870 40.501 38.460 0.286 0.000 1.245 34 Y HN 0.348 nan 8.280 nan 0.000 0.461 35 R N 0.997 121.646 120.500 0.247 0.000 2.280 35 R HA -0.027 4.313 4.340 -0.000 0.000 0.207 35 R C 0.379 176.809 176.300 0.218 0.000 1.043 35 R CA 0.605 56.810 56.100 0.175 0.000 1.006 35 R CB 0.091 30.460 30.300 0.114 0.000 0.885 35 R HN 0.623 nan 8.270 nan 0.000 0.467 36 F N -0.348 119.673 119.950 0.118 0.000 2.773 36 F HA 0.081 4.608 4.527 -0.000 0.000 0.189 36 F C 1.323 177.146 175.800 0.039 0.000 1.212 36 F CA -0.467 57.524 58.000 -0.015 0.000 0.950 36 F CB -0.286 38.634 39.000 -0.134 0.000 2.157 36 F HN -0.262 nan 8.300 nan 0.000 0.590 37 F N 1.444 121.302 119.950 -0.154 0.000 2.019 37 F HA -0.319 4.208 4.527 -0.000 0.000 0.267 37 F C 2.043 177.767 175.800 -0.126 0.000 1.044 37 F CA 2.245 60.130 58.000 -0.192 0.000 1.421 37 F CB -1.714 37.290 39.000 0.006 0.000 0.942 37 F HN 0.577 nan 8.300 nan 0.000 0.473 38 G N -0.517 108.398 108.800 0.192 0.000 2.136 38 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 38 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 38 G C 0.052 175.020 174.900 0.113 0.000 0.989 38 G CA 0.283 45.451 45.100 0.114 0.000 0.682 38 G HN 0.516 nan 8.290 nan 0.000 0.522 39 L N -0.379 120.927 121.223 0.139 0.000 2.304 39 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 39 L C 1.395 178.312 176.870 0.079 0.000 1.010 39 L CA -1.003 53.866 54.840 0.048 0.000 0.813 39 L CB 1.544 43.564 42.059 -0.065 0.000 1.315 39 L HN 0.461 nan 8.230 nan 0.000 0.445 40 C N -0.802 118.524 119.300 0.042 0.000 2.349 40 C HA 0.484 4.944 4.460 -0.000 0.000 0.361 40 C C 1.789 176.792 174.990 0.022 0.000 1.189 40 C CA -0.783 58.294 59.018 0.098 0.000 2.155 40 C CB 1.366 29.153 27.740 0.078 0.000 2.336 40 C HN 0.997 nan 8.230 nan 0.000 0.540 41 R N 1.744 122.307 120.500 0.106 0.000 2.113 41 R HA -0.166 4.174 4.340 -0.000 0.000 0.244 41 R C 1.591 177.875 176.300 -0.027 0.000 1.142 41 R CA 2.460 58.583 56.100 0.038 0.000 0.953 41 R CB -0.694 29.678 30.300 0.120 0.000 0.860 41 R HN 0.732 nan 8.270 nan 0.000 0.438 42 I N 1.476 122.049 120.570 0.006 0.000 2.052 42 I HA -0.352 3.818 4.170 -0.000 0.000 0.235 42 I C 2.686 178.781 176.117 -0.036 0.000 1.046 42 I CA 1.334 62.632 61.300 -0.004 0.000 1.308 42 I CB -1.763 36.244 38.000 0.012 0.000 1.031 42 I HN 0.347 nan 8.210 nan 0.000 0.395 43 C N 0.902 120.178 119.300 -0.040 0.000 2.359 43 C HA -0.216 4.244 4.460 -0.000 0.000 0.277 43 C C 2.874 177.782 174.990 -0.136 0.000 1.192 43 C CA 1.112 60.092 59.018 -0.063 0.000 1.759 43 C CB -1.493 26.221 27.740 -0.044 0.000 2.038 43 C HN 0.643 nan 8.230 nan 0.000 0.448 44 L N 2.087 123.179 121.223 -0.218 0.000 1.987 44 L HA -0.267 4.073 4.340 -0.000 0.000 0.230 44 L C 2.579 179.232 176.870 -0.363 0.000 1.089 44 L CA 2.755 57.354 54.840 -0.402 0.000 0.802 44 L CB -1.253 40.442 42.059 -0.606 0.000 0.905 44 L HN 0.369 nan 8.230 nan 0.000 0.441 45 R N -0.712 119.609 120.500 -0.299 0.000 2.133 45 R HA -0.222 4.118 4.340 -0.000 0.000 0.247 45 R C 2.169 178.306 176.300 -0.272 0.000 1.151 45 R CA 2.041 57.953 56.100 -0.312 0.000 0.971 45 R CB -0.279 29.934 30.300 -0.145 0.000 0.866 45 R HN 0.724 nan 8.270 nan 0.000 0.447 46 E N 0.291 120.426 120.200 -0.108 0.000 2.001 46 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 46 E C 2.140 178.713 176.600 -0.045 0.000 1.002 46 E CA 1.717 58.113 56.400 -0.008 0.000 0.819 46 E CB -0.261 29.434 29.700 -0.009 0.000 0.769 46 E HN 0.325 nan 8.360 nan 0.000 0.454 47 L N 0.910 122.076 121.223 -0.094 0.000 2.013 47 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 47 L C 2.711 179.518 176.870 -0.105 0.000 1.073 47 L CA 1.215 56.006 54.840 -0.082 0.000 0.753 47 L CB -0.793 41.205 42.059 -0.101 0.000 0.890 47 L HN 0.179 nan 8.230 nan 0.000 0.432 48 A N -0.478 122.211 122.820 -0.219 0.000 1.915 48 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 48 A C 2.120 179.590 177.584 -0.191 0.000 1.198 48 A CA 2.168 54.049 52.037 -0.260 0.000 0.647 48 A CB -0.962 17.782 19.000 -0.427 0.000 0.825 48 A HN 0.500 nan 8.150 nan 0.000 0.456 49 H N -0.490 118.551 119.070 -0.048 0.000 2.423 49 H HA -0.013 4.543 4.556 -0.000 0.000 0.297 49 H C 2.002 177.318 175.328 -0.019 0.000 1.075 49 H CA 1.554 57.585 56.048 -0.030 0.000 1.342 49 H CB -0.119 29.625 29.762 -0.031 0.000 1.395 49 H HN 0.594 nan 8.280 nan 0.000 0.530 50 K N -0.709 119.741 120.400 0.083 0.000 2.031 50 K HA 0.004 4.323 4.320 -0.000 0.000 0.205 50 K C 1.415 178.034 176.600 0.033 0.000 1.049 50 K CA 1.021 57.337 56.287 0.047 0.000 0.939 50 K CB 0.428 32.944 32.500 0.027 0.000 0.717 50 K HN 0.417 nan 8.250 nan 0.000 0.438 51 G N 0.384 109.196 108.800 0.020 0.000 2.296 51 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.188 51 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.188 51 G C 0.489 175.403 174.900 0.024 0.000 1.000 51 G CA -0.139 44.975 45.100 0.023 0.000 0.672 51 G HN 0.236 nan 8.290 nan 0.000 0.483 52 Q N -0.112 119.697 119.800 0.016 0.000 2.591 52 Q HA 0.210 4.550 4.340 -0.000 0.000 0.219 52 Q C 0.492 176.515 176.000 0.038 0.000 0.981 52 Q CA 0.514 56.329 55.803 0.020 0.000 0.945 52 Q CB -0.066 28.677 28.738 0.009 0.000 0.985 52 Q HN 0.539 nan 8.270 nan 0.000 0.542 53 L N 1.713 122.967 121.223 0.051 0.000 2.356 53 L HA 0.361 4.701 4.340 -0.000 0.000 0.264 53 L C -2.309 174.647 176.870 0.143 0.000 1.029 53 L CA -2.237 52.679 54.840 0.126 0.000 0.897 53 L CB 1.015 43.133 42.059 0.099 0.000 1.256 53 L HN -0.191 nan 8.230 nan 0.000 0.444 54 P HA -0.051 nan 4.420 nan 0.000 0.261 54 P C 1.058 178.431 177.300 0.122 0.000 1.165 54 P CA 0.882 64.043 63.100 0.101 0.000 0.759 54 P CB 0.664 32.411 31.700 0.078 0.000 0.772 55 G N 1.614 110.467 108.800 0.088 0.000 2.238 55 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.270 55 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.270 55 G C 0.285 175.244 174.900 0.098 0.000 0.977 55 G CA 0.274 45.423 45.100 0.081 0.000 0.639 55 G HN 0.552 nan 8.290 nan 0.000 0.544 56 V N 1.090 121.085 119.914 0.134 0.000 2.508 56 V HA 0.561 4.681 4.120 -0.000 0.000 0.281 56 V C 0.749 176.889 176.094 0.076 0.000 1.041 56 V CA 0.220 62.606 62.300 0.142 0.000 1.016 56 V CB 1.349 33.291 31.823 0.198 0.000 0.984 56 V HN 0.541 nan 8.190 nan 0.000 0.478 57 R N 3.281 123.821 120.500 0.066 0.000 2.725 57 R HA 0.338 4.678 4.340 -0.000 0.000 0.277 57 R C -0.353 175.974 176.300 0.046 0.000 0.987 57 R CA -1.041 55.089 56.100 0.050 0.000 0.901 57 R CB 1.282 31.614 30.300 0.053 0.000 1.207 57 R HN 0.493 nan 8.270 nan 0.000 0.463 58 K N 2.944 123.367 120.400 0.039 0.000 2.255 58 K HA 0.001 4.321 4.320 -0.000 0.000 0.269 58 K C -0.561 176.069 176.600 0.051 0.000 1.158 58 K CA 0.429 56.741 56.287 0.041 0.000 1.155 58 K CB -0.457 32.073 32.500 0.050 0.000 0.889 58 K HN 0.693 nan 8.250 nan 0.000 0.440 59 A N 3.246 126.108 122.820 0.070 0.000 2.613 59 A HA 0.029 4.349 4.320 -0.000 0.000 0.230 59 A C -0.211 177.422 177.584 0.082 0.000 1.051 59 A CA 0.625 52.736 52.037 0.123 0.000 0.754 59 A CB 0.209 19.332 19.000 0.205 0.000 0.979 59 A HN 0.647 nan 8.150 nan 0.000 0.510 60 S N 0.831 116.619 115.700 0.147 0.000 2.626 60 S HA 0.560 5.030 4.470 -0.000 0.000 0.275 60 S C -0.937 173.800 174.600 0.228 0.000 1.175 60 S CA -0.246 58.001 58.200 0.078 0.000 0.982 60 S CB 0.760 63.986 63.200 0.044 0.000 1.093 60 S HN 1.344 nan 8.310 nan 0.000 0.472 61 W N 0.000 121.305 121.300 0.009 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.349 57.345 0.007 0.000 1.226 61 W CB 0.000 29.464 29.460 0.006 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535