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 1n36_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 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.021 19.000 0.036 0.000 0.831 3 R N 0.450 120.969 120.500 0.032 0.000 2.650 3 R HA 0.610 4.950 4.340 -0.000 0.000 0.232 3 R C 0.622 176.936 176.300 0.024 0.000 1.247 3 R CA 0.411 56.526 56.100 0.026 0.000 1.061 3 R CB 0.083 30.398 30.300 0.025 0.000 1.279 3 R HN 0.244 nan 8.270 nan 0.000 0.549 4 K N -0.311 120.101 120.400 0.020 0.000 2.498 4 K HA 0.302 4.622 4.320 -0.000 0.000 0.207 4 K C 0.009 176.619 176.600 0.017 0.000 1.033 4 K CA 0.075 56.371 56.287 0.015 0.000 1.138 4 K CB 0.410 32.916 32.500 0.011 0.000 0.860 4 K HN 0.596 nan 8.250 nan 0.000 0.490 5 A N 0.594 123.428 122.820 0.025 0.000 2.423 5 A HA 0.292 4.612 4.320 -0.000 0.000 0.246 5 A C -0.169 177.438 177.584 0.039 0.000 1.278 5 A CA -0.054 52.000 52.037 0.029 0.000 0.903 5 A CB 0.221 19.239 19.000 0.031 0.000 0.997 5 A HN 0.270 nan 8.150 nan 0.000 0.510 6 L N -0.178 121.066 121.223 0.035 0.000 2.487 6 L HA 0.408 4.748 4.340 -0.000 0.000 0.261 6 L C -0.303 176.566 176.870 -0.000 0.000 1.223 6 L CA 0.394 55.255 54.840 0.036 0.000 0.883 6 L CB 1.138 43.250 42.059 0.089 0.000 1.065 6 L HN 0.286 nan 8.230 nan 0.000 0.488 7 I N 1.210 121.766 120.570 -0.022 0.000 3.813 7 I HA 0.118 4.288 4.170 -0.000 0.000 0.323 7 I C 1.291 177.370 176.117 -0.064 0.000 1.536 7 I CA 0.111 61.389 61.300 -0.037 0.000 1.083 7 I CB 0.642 38.631 38.000 -0.018 0.000 1.265 7 I HN 0.490 nan 8.210 nan 0.000 0.507 8 E N 2.043 122.189 120.200 -0.089 0.000 2.463 8 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 8 E C 1.178 177.675 176.600 -0.171 0.000 1.083 8 E CA 0.531 56.867 56.400 -0.106 0.000 0.872 8 E CB 0.247 29.896 29.700 -0.084 0.000 0.966 8 E HN 0.295 nan 8.360 nan 0.000 0.491 9 K N 0.182 120.466 120.400 -0.192 0.000 2.474 9 K HA 0.250 4.570 4.320 -0.000 0.000 0.202 9 K C 1.621 178.153 176.600 -0.114 0.000 1.248 9 K CA 0.744 56.904 56.287 -0.210 0.000 0.946 9 K CB 0.039 32.337 32.500 -0.337 0.000 1.102 9 K HN 0.042 nan 8.250 nan 0.000 0.541 10 A N 2.329 125.099 122.820 -0.083 0.000 2.139 10 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 10 A C 1.784 179.341 177.584 -0.044 0.000 1.159 10 A CA 1.763 53.772 52.037 -0.046 0.000 0.662 10 A CB -0.323 18.659 19.000 -0.030 0.000 0.796 10 A HN 0.518 nan 8.150 nan 0.000 0.463 11 K N -2.105 118.261 120.400 -0.057 0.000 2.078 11 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 11 K C 1.419 177.988 176.600 -0.052 0.000 1.043 11 K CA 0.668 56.925 56.287 -0.050 0.000 0.960 11 K CB 0.040 32.508 32.500 -0.054 0.000 0.761 11 K HN 0.321 nan 8.250 nan 0.000 0.448 12 R N 0.016 120.474 120.500 -0.070 0.000 2.742 12 R HA -0.101 4.239 4.340 -0.000 0.000 0.484 12 R C -1.163 175.099 176.300 -0.064 0.000 0.562 12 R CA 0.893 56.955 56.100 -0.064 0.000 1.347 12 R CB -2.276 27.999 30.300 -0.042 0.000 2.043 12 R HN 0.243 nan 8.270 nan 0.000 0.368 13 T N 3.943 118.455 114.554 -0.071 0.000 2.855 13 T HA 0.238 4.588 4.350 -0.000 0.000 0.290 13 T C -1.528 173.119 174.700 -0.089 0.000 0.941 13 T CA -0.666 61.390 62.100 -0.074 0.000 1.030 13 T CB 1.564 70.391 68.868 -0.068 0.000 0.935 13 T HN 0.330 nan 8.240 nan 0.000 0.564 14 P HA 0.210 nan 4.420 nan 0.000 0.206 14 P C 0.751 177.949 177.300 -0.171 0.000 1.198 14 P CA 0.720 63.773 63.100 -0.078 0.000 0.902 14 P CB 0.864 32.560 31.700 -0.006 0.000 0.740 15 K N -4.268 115.946 120.400 -0.311 0.000 1.302 15 K HA 0.135 4.455 4.320 -0.000 0.000 0.079 15 K C -0.500 175.491 176.600 -1.014 0.000 2.369 15 K CA -0.050 55.810 56.287 -0.710 0.000 1.020 15 K CB 0.060 31.996 32.500 -0.940 0.000 2.630 15 K HN 0.028 nan 8.250 nan 0.000 0.345 16 F N 0.483 120.448 119.950 0.025 0.000 2.664 16 F HA 0.395 4.922 4.527 -0.000 0.000 0.329 16 F C 0.842 176.655 175.800 0.021 0.000 1.090 16 F CA -1.075 56.938 58.000 0.021 0.000 0.978 16 F CB 0.976 39.990 39.000 0.024 0.000 1.378 16 F HN -0.327 nan 8.300 nan 0.000 0.495 17 K N 0.391 120.924 120.400 0.221 0.000 2.525 17 K HA 0.103 4.423 4.320 -0.000 0.000 0.192 17 K C 0.319 176.994 176.600 0.125 0.000 1.029 17 K CA 0.575 56.936 56.287 0.123 0.000 1.029 17 K CB -0.310 32.243 32.500 0.088 0.000 0.814 17 K HN 0.470 nan 8.250 nan 0.000 0.503 18 V N -1.327 118.694 119.914 0.179 0.000 2.933 18 V HA 0.486 4.606 4.120 -0.000 0.000 0.374 18 V C -0.422 175.774 176.094 0.170 0.000 1.321 18 V CA -0.745 61.634 62.300 0.131 0.000 1.290 18 V CB -0.550 31.312 31.823 0.066 0.000 1.346 18 V HN 0.013 nan 8.190 nan 0.000 0.560 19 R N 1.152 121.771 120.500 0.198 0.000 2.549 19 R HA 0.753 5.093 4.340 -0.000 0.000 0.291 19 R C -0.812 175.602 176.300 0.191 0.000 1.164 19 R CA 0.224 56.468 56.100 0.240 0.000 0.973 19 R CB 2.182 32.671 30.300 0.315 0.000 1.210 19 R HN 0.425 nan 8.270 nan 0.000 0.422 20 A N 2.891 125.848 122.820 0.228 0.000 3.208 20 A HA 0.163 4.483 4.320 -0.000 0.000 0.252 20 A C -1.112 176.575 177.584 0.172 0.000 1.225 20 A CA -0.759 51.345 52.037 0.111 0.000 0.980 20 A CB -0.067 18.969 19.000 0.060 0.000 1.414 20 A HN 0.648 nan 8.150 nan 0.000 0.721 21 Y N 1.334 121.655 120.300 0.035 0.000 2.525 21 Y HA 0.263 4.813 4.550 -0.000 0.000 0.337 21 Y C 1.653 177.574 175.900 0.036 0.000 1.248 21 Y CA -0.204 57.916 58.100 0.034 0.000 1.882 21 Y CB -2.226 36.254 38.460 0.033 0.000 1.811 21 Y HN 0.646 nan 8.280 nan 0.000 0.434 22 T N -0.814 113.812 114.554 0.120 0.000 3.129 22 T HA -0.468 3.882 4.350 -0.000 0.000 0.235 22 T C 0.811 175.546 174.700 0.057 0.000 1.049 22 T CA 1.616 63.760 62.100 0.073 0.000 1.157 22 T CB -0.748 68.175 68.868 0.092 0.000 0.788 22 T HN 0.750 nan 8.240 nan 0.000 0.519 23 R N 0.481 121.031 120.500 0.084 0.000 1.694 23 R HA -0.152 4.188 4.340 -0.000 0.000 0.360 23 R C 0.490 176.827 176.300 0.063 0.000 1.272 23 R CA 0.522 56.663 56.100 0.068 0.000 1.254 23 R CB -1.777 28.539 30.300 0.027 0.000 3.513 23 R HN 0.834 nan 8.270 nan 0.000 0.481 24 C N 4.255 123.598 119.300 0.072 0.000 2.648 24 C HA 0.135 4.595 4.460 -0.000 0.000 0.415 24 C C 2.513 177.535 174.990 0.054 0.000 1.366 24 C CA -0.182 58.880 59.018 0.073 0.000 1.756 24 C CB -0.128 27.653 27.740 0.068 0.000 2.549 24 C HN 0.627 nan 8.230 nan 0.000 0.597 25 V N 6.768 126.716 119.914 0.057 0.000 2.256 25 V HA -0.366 3.754 4.120 -0.000 0.000 0.256 25 V C 2.560 178.672 176.094 0.032 0.000 1.060 25 V CA 3.315 65.641 62.300 0.043 0.000 1.081 25 V CB -0.980 30.874 31.823 0.051 0.000 0.709 25 V HN 1.033 nan 8.190 nan 0.000 0.471 26 R N -0.355 120.163 120.500 0.030 0.000 2.051 26 R HA -0.032 4.308 4.340 -0.000 0.000 0.218 26 R C 2.411 178.724 176.300 0.022 0.000 1.188 26 R CA 1.149 57.262 56.100 0.022 0.000 0.992 26 R CB -1.510 28.799 30.300 0.016 0.000 0.883 26 R HN 0.519 nan 8.270 nan 0.000 0.444 27 C N 0.873 120.185 119.300 0.021 0.000 2.353 27 C HA -0.065 4.395 4.460 -0.000 0.000 0.272 27 C C 2.331 177.340 174.990 0.030 0.000 1.165 27 C CA 2.145 61.176 59.018 0.022 0.000 1.786 27 C CB -1.682 26.072 27.740 0.022 0.000 2.071 27 C HN 0.918 nan 8.230 nan 0.000 0.451 28 G N 0.644 109.467 108.800 0.038 0.000 2.284 28 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.261 28 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.261 28 G C 0.686 175.619 174.900 0.056 0.000 0.997 28 G CA 0.899 46.025 45.100 0.042 0.000 0.621 28 G HN 1.015 nan 8.290 nan 0.000 0.534 29 R N 0.416 120.949 120.500 0.055 0.000 3.255 29 R HA 0.424 4.764 4.340 -0.000 0.000 0.268 29 R C 1.948 178.299 176.300 0.085 0.000 1.121 29 R CA 1.275 57.413 56.100 0.063 0.000 1.133 29 R CB -0.039 30.292 30.300 0.052 0.000 1.038 29 R HN 0.614 nan 8.270 nan 0.000 0.523 30 A N 0.045 122.919 122.820 0.090 0.000 1.997 30 A HA 0.124 4.444 4.320 -0.000 0.000 0.198 30 A C 1.848 179.488 177.584 0.094 0.000 1.449 30 A CA -0.027 52.078 52.037 0.113 0.000 0.908 30 A CB -0.015 19.061 19.000 0.127 0.000 0.984 30 A HN 0.635 nan 8.150 nan 0.000 0.487 31 R N 0.229 120.773 120.500 0.073 0.000 2.350 31 R HA -0.080 4.260 4.340 -0.000 0.000 0.246 31 R C 1.364 177.712 176.300 0.080 0.000 1.182 31 R CA 1.558 57.697 56.100 0.065 0.000 1.030 31 R CB -0.196 30.134 30.300 0.049 0.000 0.861 31 R HN 0.468 nan 8.270 nan 0.000 0.483 32 S N -1.691 114.071 115.700 0.104 0.000 2.760 32 S HA 0.089 4.559 4.470 -0.000 0.000 0.263 32 S C -0.602 174.131 174.600 0.220 0.000 1.007 32 S CA -0.309 57.981 58.200 0.150 0.000 1.358 32 S CB 0.391 63.680 63.200 0.147 0.000 1.228 32 S HN -0.056 nan 8.310 nan 0.000 0.684 33 V N 4.427 124.444 119.914 0.172 0.000 2.954 33 V HA -0.099 4.021 4.120 -0.000 0.000 0.254 33 V C 0.561 176.815 176.094 0.268 0.000 0.947 33 V CA 0.642 63.057 62.300 0.192 0.000 1.154 33 V CB -2.169 29.736 31.823 0.137 0.000 0.870 33 V HN 0.439 nan 8.190 nan 0.000 0.470 34 Y N 3.743 124.123 120.300 0.134 0.000 2.641 34 Y HA 0.015 4.565 4.550 -0.000 0.000 0.351 34 Y C 1.585 177.622 175.900 0.228 0.000 1.269 34 Y CA 0.323 58.551 58.100 0.213 0.000 1.485 34 Y CB 0.330 38.984 38.460 0.324 0.000 1.364 34 Y HN 0.422 nan 8.280 nan 0.000 0.651 35 R N 0.629 121.314 120.500 0.308 0.000 2.102 35 R HA -0.033 4.307 4.340 -0.000 0.000 0.208 35 R C 1.967 178.350 176.300 0.138 0.000 1.131 35 R CA 0.436 56.640 56.100 0.173 0.000 1.054 35 R CB -0.468 29.871 30.300 0.065 0.000 0.954 35 R HN 0.663 nan 8.270 nan 0.000 0.465 36 F N 1.138 121.028 119.950 -0.101 0.000 2.257 36 F HA -0.233 4.294 4.527 -0.000 0.000 0.302 36 F C 0.685 176.031 175.800 -0.758 0.000 1.056 36 F CA 1.571 59.251 58.000 -0.533 0.000 1.353 36 F CB 0.142 38.626 39.000 -0.861 0.000 1.064 36 F HN -0.027 nan 8.300 nan 0.000 0.520 37 F N -1.695 118.463 119.950 0.346 0.000 2.798 37 F HA 0.422 4.949 4.527 -0.000 0.000 0.328 37 F C 1.746 177.623 175.800 0.129 0.000 1.098 37 F CA -0.070 58.065 58.000 0.224 0.000 1.172 37 F CB -0.470 38.672 39.000 0.236 0.000 1.072 37 F HN -0.132 nan 8.300 nan 0.000 0.555 38 G N 1.518 110.501 108.800 0.306 0.000 2.244 38 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.274 38 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.274 38 G C 0.133 175.143 174.900 0.182 0.000 1.002 38 G CA 1.314 46.530 45.100 0.194 0.000 0.740 38 G HN 0.382 nan 8.290 nan 0.000 0.516 39 L N -2.321 119.037 121.223 0.225 0.000 2.818 39 L HA 0.950 5.290 4.340 -0.000 0.000 0.230 39 L C 1.058 177.995 176.870 0.110 0.000 2.013 39 L CA -0.808 54.108 54.840 0.128 0.000 2.420 39 L CB -0.476 41.630 42.059 0.079 0.000 2.612 39 L HN 0.404 nan 8.230 nan 0.000 0.595 40 C N -0.750 118.560 119.300 0.018 0.000 2.667 40 C HA 0.618 5.078 4.460 -0.000 0.000 0.323 40 C C 1.854 176.741 174.990 -0.171 0.000 1.214 40 C CA -0.283 58.729 59.018 -0.010 0.000 1.721 40 C CB 1.695 29.434 27.740 -0.001 0.000 2.275 40 C HN 0.826 nan 8.230 nan 0.000 0.491 41 R N 2.433 122.827 120.500 -0.176 0.000 2.127 41 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 41 R C 1.321 177.462 176.300 -0.264 0.000 1.134 41 R CA 2.455 58.351 56.100 -0.340 0.000 0.975 41 R CB -0.595 29.624 30.300 -0.136 0.000 0.865 41 R HN 0.805 nan 8.270 nan 0.000 0.447 42 I N 0.734 121.213 120.570 -0.152 0.000 2.110 42 I HA -0.286 3.884 4.170 -0.000 0.000 0.236 42 I C 2.245 178.270 176.117 -0.155 0.000 1.068 42 I CA 1.254 62.483 61.300 -0.118 0.000 1.333 42 I CB -0.798 37.167 38.000 -0.059 0.000 1.054 42 I HN 0.237 nan 8.210 nan 0.000 0.402 43 C N 0.982 120.201 119.300 -0.135 0.000 2.369 43 C HA -0.230 4.230 4.460 -0.000 0.000 0.273 43 C C 2.756 177.611 174.990 -0.225 0.000 1.172 43 C CA 0.737 59.675 59.018 -0.133 0.000 1.791 43 C CB -1.386 26.297 27.740 -0.095 0.000 2.086 43 C HN 0.554 nan 8.230 nan 0.000 0.459 44 L N 1.254 122.257 121.223 -0.367 0.000 2.013 44 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 44 L C 2.547 179.171 176.870 -0.411 0.000 1.073 44 L CA 1.917 56.445 54.840 -0.521 0.000 0.753 44 L CB -1.111 40.488 42.059 -0.766 0.000 0.890 44 L HN 0.316 nan 8.230 nan 0.000 0.432 45 R N -0.507 119.774 120.500 -0.366 0.000 2.104 45 R HA -0.184 4.156 4.340 -0.000 0.000 0.219 45 R C 2.096 178.097 176.300 -0.498 0.000 1.150 45 R CA 1.606 57.432 56.100 -0.457 0.000 0.900 45 R CB -0.344 29.774 30.300 -0.304 0.000 0.804 45 R HN 0.537 nan 8.270 nan 0.000 0.448 46 E N 0.938 121.068 120.200 -0.116 0.000 2.187 46 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 46 E C 1.850 178.504 176.600 0.091 0.000 1.004 46 E CA 1.337 57.848 56.400 0.184 0.000 0.813 46 E CB -0.517 29.250 29.700 0.113 0.000 0.736 46 E HN 0.301 nan 8.360 nan 0.000 0.468 47 L N 0.356 121.558 121.223 -0.036 0.000 2.022 47 L HA 0.092 4.432 4.340 -0.000 0.000 0.204 47 L C 2.473 179.330 176.870 -0.022 0.000 1.076 47 L CA 1.450 56.279 54.840 -0.019 0.000 0.749 47 L CB -1.467 40.565 42.059 -0.045 0.000 0.903 47 L HN 0.339 nan 8.230 nan 0.000 0.439 48 A N -1.022 121.733 122.820 -0.108 0.000 2.104 48 A HA -0.268 4.051 4.320 -0.000 0.000 0.223 48 A C 1.680 179.250 177.584 -0.024 0.000 1.164 48 A CA 1.329 53.311 52.037 -0.091 0.000 0.659 48 A CB -1.072 17.817 19.000 -0.184 0.000 0.808 48 A HN 0.504 nan 8.150 nan 0.000 0.465 49 H N -0.046 118.998 119.070 -0.042 0.000 2.562 49 H HA -0.050 4.506 4.556 -0.000 0.000 0.292 49 H C 1.191 176.508 175.328 -0.018 0.000 1.092 49 H CA 1.445 57.474 56.048 -0.032 0.000 1.214 49 H CB -0.197 29.543 29.762 -0.036 0.000 1.329 49 H HN 0.869 nan 8.280 nan 0.000 0.625 50 K N -3.401 117.061 120.400 0.103 0.000 2.475 50 K HA 0.184 4.504 4.320 -0.000 0.000 0.304 50 K C 0.899 177.527 176.600 0.047 0.000 2.145 50 K CA 0.110 56.434 56.287 0.062 0.000 1.121 50 K CB 0.114 32.644 32.500 0.050 0.000 3.238 50 K HN -0.060 nan 8.250 nan 0.000 0.873 51 G N 1.221 110.046 108.800 0.041 0.000 4.683 51 G HA2 0.182 4.142 3.960 -0.000 0.000 0.273 51 G HA3 0.182 4.142 3.960 -0.000 0.000 0.273 51 G C -0.258 174.668 174.900 0.043 0.000 1.065 51 G CA -0.188 44.937 45.100 0.040 0.000 0.837 51 G HN 0.183 nan 8.290 nan 0.000 0.526 52 Q N 0.502 120.327 119.800 0.042 0.000 2.165 52 Q HA 0.306 4.646 4.340 -0.000 0.000 0.245 52 Q C -0.233 175.803 176.000 0.059 0.000 0.841 52 Q CA -0.180 55.650 55.803 0.045 0.000 1.078 52 Q CB 1.363 30.119 28.738 0.031 0.000 1.169 52 Q HN 0.329 nan 8.270 nan 0.000 0.475 53 L N 2.052 123.319 121.223 0.074 0.000 2.460 53 L HA 0.246 4.586 4.340 -0.000 0.000 0.275 53 L C -2.722 174.220 176.870 0.120 0.000 1.448 53 L CA -0.922 53.990 54.840 0.120 0.000 0.679 53 L CB 0.935 43.023 42.059 0.048 0.000 0.945 53 L HN -0.057 nan 8.230 nan 0.000 0.517 54 P HA 0.128 nan 4.420 nan 0.000 0.266 54 P C 0.940 178.308 177.300 0.113 0.000 1.186 54 P CA 1.669 64.827 63.100 0.097 0.000 0.767 54 P CB 0.758 32.509 31.700 0.086 0.000 0.820 55 G N 0.384 109.235 108.800 0.085 0.000 2.179 55 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 55 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 55 G C 0.245 175.188 174.900 0.071 0.000 0.977 55 G CA 0.162 45.311 45.100 0.082 0.000 0.641 55 G HN 0.663 nan 8.290 nan 0.000 0.533 56 V N -0.187 119.769 119.914 0.071 0.000 3.882 56 V HA 0.954 5.074 4.120 -0.000 0.000 0.271 56 V C 0.936 177.055 176.094 0.041 0.000 1.026 56 V CA 0.761 63.091 62.300 0.050 0.000 0.841 56 V CB 1.520 33.365 31.823 0.037 0.000 1.206 56 V HN 0.922 nan 8.190 nan 0.000 0.404 57 R N -0.158 120.360 120.500 0.030 0.000 3.892 57 R HA 0.087 4.427 4.340 -0.000 0.000 0.268 57 R C -1.605 174.714 176.300 0.033 0.000 0.957 57 R CA -0.796 55.325 56.100 0.037 0.000 0.927 57 R CB 0.277 30.606 30.300 0.048 0.000 1.324 57 R HN 0.519 nan 8.270 nan 0.000 0.561 58 K N 2.102 122.522 120.400 0.033 0.000 2.237 58 K HA 0.201 4.521 4.320 -0.000 0.000 0.283 58 K C -0.594 176.028 176.600 0.035 0.000 1.080 58 K CA 0.402 56.703 56.287 0.022 0.000 0.965 58 K CB 0.443 32.956 32.500 0.022 0.000 1.098 58 K HN 0.572 nan 8.250 nan 0.000 0.434 59 A N 2.970 125.825 122.820 0.059 0.000 2.545 59 A HA 0.123 4.443 4.320 -0.000 0.000 0.253 59 A C 0.342 177.918 177.584 -0.013 0.000 1.074 59 A CA 0.410 52.540 52.037 0.155 0.000 0.760 59 A CB 0.111 19.290 19.000 0.298 0.000 1.005 59 A HN 0.595 nan 8.150 nan 0.000 0.506 60 S N 2.190 117.941 115.700 0.086 0.000 2.550 60 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 60 S C -1.244 173.448 174.600 0.154 0.000 1.145 60 S CA 0.001 58.101 58.200 -0.165 0.000 0.852 60 S CB 0.852 63.989 63.200 -0.105 0.000 1.119 60 S HN 1.777 nan 8.310 nan 0.000 0.465 61 W N 0.000 121.301 121.300 0.001 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.346 57.345 0.002 0.000 1.226 61 W CB 0.000 29.461 29.460 0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535