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 1n32_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 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.064 52.037 0.046 0.000 0.836 2 A CB 0.000 19.023 19.000 0.039 0.000 0.831 3 R N 0.966 121.489 120.500 0.040 0.000 2.480 3 R HA 0.193 4.533 4.340 -0.000 0.000 0.277 3 R C 1.117 177.435 176.300 0.030 0.000 1.008 3 R CA 0.362 56.480 56.100 0.031 0.000 1.090 3 R CB -0.313 30.006 30.300 0.031 0.000 1.234 3 R HN 0.557 nan 8.270 nan 0.000 0.549 4 K N -1.241 119.177 120.400 0.031 0.000 11.046 4 K HA -0.331 3.989 4.320 -0.000 0.000 0.528 4 K C 1.258 177.874 176.600 0.027 0.000 0.384 4 K CA 2.456 58.758 56.287 0.025 0.000 1.939 4 K CB -1.972 30.539 32.500 0.019 0.000 0.775 4 K HN 0.328 nan 8.250 nan 0.000 1.232 5 A N 1.196 124.031 122.820 0.026 0.000 2.042 5 A HA -0.111 4.209 4.320 -0.000 0.000 0.222 5 A C 2.048 179.655 177.584 0.039 0.000 1.167 5 A CA 1.977 54.030 52.037 0.026 0.000 0.649 5 A CB -0.391 18.623 19.000 0.024 0.000 0.809 5 A HN 0.367 nan 8.150 nan 0.000 0.457 6 L N 0.155 121.409 121.223 0.053 0.000 2.653 6 L HA 0.138 4.478 4.340 -0.000 0.000 0.232 6 L C 0.261 177.186 176.870 0.093 0.000 1.169 6 L CA -0.195 54.698 54.840 0.088 0.000 0.951 6 L CB 0.103 42.221 42.059 0.099 0.000 1.181 6 L HN 0.301 nan 8.230 nan 0.000 0.460 7 I N 0.235 120.834 120.570 0.048 0.000 3.874 7 I HA -0.017 4.153 4.170 -0.000 0.000 0.331 7 I C 1.597 177.707 176.117 -0.012 0.000 1.489 7 I CA 0.422 61.736 61.300 0.025 0.000 1.187 7 I CB -0.490 37.521 38.000 0.018 0.000 1.150 7 I HN 0.382 nan 8.210 nan 0.000 0.412 8 E N 0.792 120.987 120.200 -0.009 0.000 2.416 8 E HA -0.083 4.267 4.350 -0.000 0.000 0.189 8 E C 1.638 178.165 176.600 -0.121 0.000 1.091 8 E CA -0.011 56.367 56.400 -0.038 0.000 0.889 8 E CB 0.190 29.889 29.700 -0.001 0.000 1.015 8 E HN 0.168 nan 8.360 nan 0.000 0.479 9 K N 1.628 121.907 120.400 -0.203 0.000 2.076 9 K HA -0.002 4.317 4.320 -0.000 0.000 0.204 9 K C 1.869 178.340 176.600 -0.214 0.000 1.051 9 K CA 1.164 57.217 56.287 -0.390 0.000 0.949 9 K CB -0.251 31.957 32.500 -0.486 0.000 0.726 9 K HN 0.215 nan 8.250 nan 0.000 0.443 10 A N 1.754 124.496 122.820 -0.130 0.000 2.131 10 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 10 A C 1.933 179.473 177.584 -0.074 0.000 1.158 10 A CA 1.458 53.445 52.037 -0.083 0.000 0.665 10 A CB -0.508 18.461 19.000 -0.052 0.000 0.795 10 A HN 0.442 nan 8.150 nan 0.000 0.460 11 K N -0.762 119.588 120.400 -0.083 0.000 2.633 11 K HA -0.162 4.158 4.320 -0.000 0.000 0.193 11 K C 1.465 178.025 176.600 -0.066 0.000 1.033 11 K CA 0.486 56.734 56.287 -0.066 0.000 0.980 11 K CB -0.217 32.246 32.500 -0.062 0.000 0.800 11 K HN 0.312 nan 8.250 nan 0.000 0.493 12 R N -0.133 120.323 120.500 -0.073 0.000 3.726 12 R HA -0.218 4.122 4.340 -0.000 0.000 0.460 12 R C -0.494 175.770 176.300 -0.060 0.000 0.286 12 R CA 2.578 58.641 56.100 -0.061 0.000 1.156 12 R CB -2.406 27.867 30.300 -0.046 0.000 0.783 12 R HN 0.331 nan 8.270 nan 0.000 0.499 13 T N 3.763 118.284 114.554 -0.055 0.000 2.609 13 T HA 0.041 4.391 4.350 -0.000 0.000 0.257 13 T C -1.357 173.296 174.700 -0.078 0.000 1.032 13 T CA 0.217 62.279 62.100 -0.065 0.000 1.244 13 T CB 0.476 69.307 68.868 -0.063 0.000 1.003 13 T HN 0.456 nan 8.240 nan 0.000 0.507 14 P HA 0.281 nan 4.420 nan 0.000 0.279 14 P C 0.595 177.778 177.300 -0.195 0.000 1.237 14 P CA 0.033 63.078 63.100 -0.090 0.000 0.888 14 P CB 0.871 32.552 31.700 -0.033 0.000 1.324 15 K N -2.382 117.837 120.400 -0.302 0.000 2.389 15 K HA -0.054 4.266 4.320 -0.000 0.000 0.422 15 K C -0.672 175.429 176.600 -0.832 0.000 0.421 15 K CA 0.529 56.404 56.287 -0.688 0.000 1.858 15 K CB -1.136 30.745 32.500 -1.032 0.000 0.688 15 K HN 0.059 nan 8.250 nan 0.000 0.392 16 F N 1.787 121.745 119.950 0.013 0.000 2.573 16 F HA 0.248 4.775 4.527 -0.000 0.000 0.316 16 F C 0.912 176.722 175.800 0.017 0.000 1.148 16 F CA -0.976 57.033 58.000 0.014 0.000 0.940 16 F CB 1.462 40.473 39.000 0.018 0.000 1.214 16 F HN -0.086 nan 8.300 nan 0.000 0.448 17 K N 0.149 120.652 120.400 0.172 0.000 2.442 17 K HA -0.094 4.226 4.320 -0.000 0.000 0.200 17 K C 0.889 177.561 176.600 0.120 0.000 1.045 17 K CA 1.531 57.880 56.287 0.104 0.000 0.937 17 K CB -0.386 32.158 32.500 0.073 0.000 0.757 17 K HN 0.523 nan 8.250 nan 0.000 0.474 18 V N 1.693 121.705 119.914 0.164 0.000 2.261 18 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 18 V C 2.126 178.311 176.094 0.151 0.000 1.047 18 V CA 1.956 64.334 62.300 0.131 0.000 1.015 18 V CB -0.650 31.238 31.823 0.108 0.000 0.642 18 V HN 0.402 nan 8.190 nan 0.000 0.446 19 R N 0.781 121.398 120.500 0.195 0.000 2.369 19 R HA 0.218 4.558 4.340 -0.000 0.000 0.200 19 R C 0.766 177.194 176.300 0.213 0.000 1.046 19 R CA 0.434 56.659 56.100 0.209 0.000 1.057 19 R CB -0.396 30.028 30.300 0.207 0.000 0.888 19 R HN 0.507 nan 8.270 nan 0.000 0.474 20 A N 1.481 124.386 122.820 0.142 0.000 2.366 20 A HA 0.370 4.690 4.320 -0.000 0.000 0.272 20 A C -0.621 177.056 177.584 0.156 0.000 1.135 20 A CA -0.405 51.669 52.037 0.060 0.000 0.804 20 A CB 0.022 19.037 19.000 0.025 0.000 1.064 20 A HN 0.333 nan 8.150 nan 0.000 0.499 21 Y N -0.241 120.077 120.300 0.031 0.000 2.492 21 Y HA 0.539 5.089 4.550 -0.000 0.000 0.346 21 Y C 1.109 177.028 175.900 0.032 0.000 0.997 21 Y CA -0.501 57.617 58.100 0.031 0.000 1.025 21 Y CB 0.097 38.576 38.460 0.031 0.000 1.263 21 Y HN 0.739 nan 8.280 nan 0.000 0.454 22 T N -0.295 114.381 114.554 0.204 0.000 2.321 22 T HA -0.278 4.072 4.350 -0.000 0.000 0.224 22 T C 0.145 174.918 174.700 0.122 0.000 1.498 22 T CA 1.533 63.715 62.100 0.136 0.000 1.144 22 T CB -0.555 68.398 68.868 0.141 0.000 0.853 22 T HN 0.819 nan 8.240 nan 0.000 0.411 23 R N -0.182 120.429 120.500 0.184 0.000 1.094 23 R HA -0.121 4.219 4.340 -0.000 0.000 0.425 23 R C -0.163 176.200 176.300 0.106 0.000 1.354 23 R CA 0.254 56.445 56.100 0.152 0.000 1.170 23 R CB -1.654 28.707 30.300 0.102 0.000 3.409 23 R HN 0.839 nan 8.270 nan 0.000 0.505 24 C N 3.255 122.615 119.300 0.100 0.000 2.632 24 C HA 0.228 4.688 4.460 -0.000 0.000 0.415 24 C C 1.814 176.843 174.990 0.065 0.000 1.332 24 C CA 0.152 59.221 59.018 0.085 0.000 1.874 24 C CB 0.170 27.953 27.740 0.073 0.000 2.596 24 C HN 0.506 nan 8.230 nan 0.000 0.590 25 V N 8.145 128.097 119.914 0.063 0.000 3.099 25 V HA 0.312 4.432 4.120 -0.000 0.000 0.387 25 V C 1.059 177.178 176.094 0.041 0.000 1.358 25 V CA 1.031 63.359 62.300 0.047 0.000 1.528 25 V CB -1.549 30.301 31.823 0.045 0.000 1.342 25 V HN 1.055 nan 8.190 nan 0.000 0.513 26 R N 0.015 120.538 120.500 0.039 0.000 3.262 26 R HA 0.039 4.379 4.340 -0.000 0.000 0.076 26 R C 1.700 178.016 176.300 0.028 0.000 0.789 26 R CA 1.178 57.297 56.100 0.031 0.000 2.301 26 R CB -0.250 30.068 30.300 0.030 0.000 1.525 26 R HN 0.602 nan 8.270 nan 0.000 0.473 27 C N -1.531 117.788 119.300 0.032 0.000 2.800 27 C HA 0.648 5.108 4.460 -0.000 0.000 0.379 27 C C 1.499 176.512 174.990 0.038 0.000 1.304 27 C CA 0.704 59.740 59.018 0.030 0.000 1.960 27 C CB 0.829 28.585 27.740 0.027 0.000 2.599 27 C HN 0.738 nan 8.230 nan 0.000 0.578 28 G N 0.712 109.541 108.800 0.049 0.000 2.201 28 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 28 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 28 G C 0.103 175.049 174.900 0.077 0.000 0.994 28 G CA 0.107 45.244 45.100 0.062 0.000 0.644 28 G HN 0.703 nan 8.290 nan 0.000 0.508 29 R N 1.173 121.713 120.500 0.066 0.000 2.485 29 R HA 0.418 4.758 4.340 -0.000 0.000 0.304 29 R C 1.010 177.364 176.300 0.090 0.000 0.934 29 R CA 1.101 57.242 56.100 0.068 0.000 1.102 29 R CB 0.202 30.538 30.300 0.060 0.000 0.906 29 R HN 0.865 nan 8.270 nan 0.000 0.407 30 A N 5.499 128.368 122.820 0.082 0.000 3.159 30 A HA 0.381 4.701 4.320 -0.000 0.000 0.301 30 A C -0.164 177.451 177.584 0.053 0.000 1.271 30 A CA -0.340 51.752 52.037 0.092 0.000 0.998 30 A CB -0.076 18.965 19.000 0.067 0.000 1.101 30 A HN 0.687 nan 8.150 nan 0.000 0.610 31 R N -0.691 119.849 120.500 0.067 0.000 2.663 31 R HA 0.350 4.690 4.340 -0.000 0.000 0.267 31 R C 0.328 176.681 176.300 0.088 0.000 1.038 31 R CA 0.381 56.516 56.100 0.057 0.000 0.886 31 R CB 1.333 31.655 30.300 0.037 0.000 1.249 31 R HN 0.805 nan 8.270 nan 0.000 0.463 32 S N -0.631 115.124 115.700 0.091 0.000 3.405 32 S HA -0.177 4.293 4.470 -0.000 0.000 0.378 32 S C 0.015 174.766 174.600 0.253 0.000 1.012 32 S CA 0.848 59.139 58.200 0.151 0.000 1.144 32 S CB -1.736 61.559 63.200 0.158 0.000 0.903 32 S HN 0.449 nan 8.310 nan 0.000 0.470 33 V N 2.687 122.720 119.914 0.199 0.000 2.322 33 V HA 0.484 4.604 4.120 -0.000 0.000 0.258 33 V C 0.248 176.517 176.094 0.292 0.000 1.074 33 V CA -0.937 61.505 62.300 0.237 0.000 0.909 33 V CB -0.582 31.339 31.823 0.163 0.000 1.090 33 V HN 0.420 nan 8.190 nan 0.000 0.486 34 Y N 5.228 125.593 120.300 0.109 0.000 2.546 34 Y HA 0.146 4.696 4.550 -0.000 0.000 0.351 34 Y C 1.653 177.663 175.900 0.185 0.000 1.266 34 Y CA 0.345 58.539 58.100 0.157 0.000 1.487 34 Y CB 0.425 39.010 38.460 0.208 0.000 1.365 34 Y HN 0.575 nan 8.280 nan 0.000 0.642 35 R N 0.342 121.034 120.500 0.320 0.000 2.072 35 R HA -0.027 4.313 4.340 -0.000 0.000 0.214 35 R C 1.824 178.274 176.300 0.250 0.000 1.168 35 R CA 0.489 56.725 56.100 0.228 0.000 1.020 35 R CB -0.465 29.923 30.300 0.147 0.000 0.914 35 R HN 0.638 nan 8.270 nan 0.000 0.449 36 F N 0.440 120.459 119.950 0.116 0.000 2.549 36 F HA -0.166 4.361 4.527 -0.000 0.000 0.295 36 F C 0.475 176.108 175.800 -0.278 0.000 1.124 36 F CA 1.302 59.262 58.000 -0.066 0.000 1.482 36 F CB 0.140 39.103 39.000 -0.062 0.000 1.108 36 F HN -0.011 nan 8.300 nan 0.000 0.602 37 F N -1.593 118.491 119.950 0.223 0.000 2.925 37 F HA 0.288 4.815 4.527 -0.000 0.000 0.359 37 F C 1.756 177.599 175.800 0.072 0.000 1.038 37 F CA 0.373 58.451 58.000 0.129 0.000 1.130 37 F CB 0.117 39.213 39.000 0.160 0.000 1.093 37 F HN -0.173 nan 8.300 nan 0.000 0.561 38 G N 1.950 110.899 108.800 0.249 0.000 2.180 38 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 38 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 38 G C 0.096 175.099 174.900 0.171 0.000 0.989 38 G CA 0.550 45.745 45.100 0.159 0.000 0.692 38 G HN 0.288 nan 8.290 nan 0.000 0.526 39 L N -0.366 120.995 121.223 0.231 0.000 2.332 39 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 39 L C 1.430 178.375 176.870 0.124 0.000 1.016 39 L CA -0.888 54.037 54.840 0.141 0.000 0.809 39 L CB 1.671 43.777 42.059 0.078 0.000 1.280 39 L HN 0.462 nan 8.230 nan 0.000 0.447 40 C N -0.444 118.891 119.300 0.058 0.000 2.351 40 C HA 0.414 4.874 4.460 -0.000 0.000 0.359 40 C C 1.711 176.679 174.990 -0.035 0.000 1.193 40 C CA -0.881 58.177 59.018 0.067 0.000 2.270 40 C CB 1.091 28.866 27.740 0.059 0.000 2.369 40 C HN 1.006 nan 8.230 nan 0.000 0.553 41 R N 1.357 121.855 120.500 -0.003 0.000 2.211 41 R HA -0.112 4.228 4.340 -0.000 0.000 0.240 41 R C 1.173 177.401 176.300 -0.120 0.000 1.144 41 R CA 2.209 58.238 56.100 -0.119 0.000 0.992 41 R CB -0.633 29.692 30.300 0.043 0.000 0.869 41 R HN 0.850 nan 8.270 nan 0.000 0.462 42 I N 0.159 120.693 120.570 -0.060 0.000 2.429 42 I HA -0.161 4.009 4.170 -0.000 0.000 0.247 42 I C 2.132 178.214 176.117 -0.059 0.000 1.099 42 I CA 0.585 61.859 61.300 -0.043 0.000 1.422 42 I CB -0.284 37.710 38.000 -0.010 0.000 1.112 42 I HN 0.254 nan 8.210 nan 0.000 0.430 43 C N 0.852 120.114 119.300 -0.063 0.000 2.453 43 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 43 C C 2.690 177.600 174.990 -0.134 0.000 1.262 43 C CA -0.056 58.924 59.018 -0.064 0.000 1.718 43 C CB -1.153 26.564 27.740 -0.039 0.000 2.031 43 C HN 0.535 nan 8.230 nan 0.000 0.480 44 L N 2.283 123.366 121.223 -0.233 0.000 2.051 44 L HA -0.199 4.141 4.340 -0.000 0.000 0.214 44 L C 2.605 179.274 176.870 -0.336 0.000 1.076 44 L CA 2.073 56.659 54.840 -0.422 0.000 0.758 44 L CB -1.110 40.577 42.059 -0.621 0.000 0.890 44 L HN 0.361 nan 8.230 nan 0.000 0.433 45 R N -0.606 119.756 120.500 -0.229 0.000 2.062 45 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 45 R C 2.138 178.431 176.300 -0.013 0.000 1.136 45 R CA 1.589 57.596 56.100 -0.154 0.000 0.948 45 R CB -0.191 30.084 30.300 -0.042 0.000 0.845 45 R HN 0.597 nan 8.270 nan 0.000 0.430 46 E N 0.682 120.896 120.200 0.024 0.000 2.005 46 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 46 E C 2.164 178.792 176.600 0.046 0.000 1.010 46 E CA 1.852 58.294 56.400 0.069 0.000 0.825 46 E CB -0.326 29.387 29.700 0.022 0.000 0.769 46 E HN 0.282 nan 8.360 nan 0.000 0.456 47 L N 0.832 122.047 121.223 -0.014 0.000 1.990 47 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 47 L C 2.710 179.564 176.870 -0.027 0.000 1.072 47 L CA 1.247 56.079 54.840 -0.012 0.000 0.755 47 L CB -0.785 41.261 42.059 -0.021 0.000 0.889 47 L HN 0.205 nan 8.230 nan 0.000 0.432 48 A N -0.747 122.005 122.820 -0.113 0.000 1.927 48 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 48 A C 2.118 179.632 177.584 -0.116 0.000 1.185 48 A CA 2.004 53.948 52.037 -0.155 0.000 0.639 48 A CB -0.997 17.826 19.000 -0.294 0.000 0.820 48 A HN 0.491 nan 8.150 nan 0.000 0.451 49 H N -0.487 118.558 119.070 -0.042 0.000 2.489 49 H HA -0.030 4.526 4.556 -0.000 0.000 0.293 49 H C 1.931 177.251 175.328 -0.013 0.000 1.066 49 H CA 1.578 57.611 56.048 -0.026 0.000 1.305 49 H CB 0.055 29.799 29.762 -0.029 0.000 1.386 49 H HN 0.610 nan 8.280 nan 0.000 0.551 50 K N -1.084 119.372 120.400 0.094 0.000 2.017 50 K HA 0.094 4.414 4.320 -0.000 0.000 0.207 50 K C 1.484 178.111 176.600 0.044 0.000 1.035 50 K CA 1.019 57.342 56.287 0.060 0.000 0.947 50 K CB 0.533 33.059 32.500 0.044 0.000 0.749 50 K HN 0.315 nan 8.250 nan 0.000 0.443 51 G N -0.243 108.578 108.800 0.036 0.000 3.658 51 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 51 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 51 G C 0.495 175.422 174.900 0.046 0.000 0.917 51 G CA -0.352 44.770 45.100 0.037 0.000 0.865 51 G HN 0.145 nan 8.290 nan 0.000 0.652 52 Q N -0.083 119.744 119.800 0.045 0.000 2.561 52 Q HA 0.151 4.491 4.340 -0.000 0.000 0.217 52 Q C 0.484 176.539 176.000 0.092 0.000 0.980 52 Q CA 0.604 56.441 55.803 0.056 0.000 0.927 52 Q CB -0.019 28.747 28.738 0.046 0.000 0.980 52 Q HN 0.452 nan 8.270 nan 0.000 0.525 53 L N 2.919 124.206 121.223 0.106 0.000 2.335 53 L HA 0.344 4.684 4.340 -0.000 0.000 0.268 53 L C -2.175 174.800 176.870 0.174 0.000 1.037 53 L CA -2.016 52.950 54.840 0.209 0.000 0.895 53 L CB 0.647 42.829 42.059 0.205 0.000 1.266 53 L HN -0.122 nan 8.230 nan 0.000 0.439 54 P HA -0.019 nan 4.420 nan 0.000 0.262 54 P C 0.928 178.299 177.300 0.119 0.000 1.182 54 P CA 1.159 64.322 63.100 0.105 0.000 0.761 54 P CB 1.326 33.072 31.700 0.078 0.000 0.795 55 G N 2.578 111.428 108.800 0.084 0.000 2.708 55 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.229 55 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.229 55 G C 0.153 175.097 174.900 0.074 0.000 1.236 55 G CA 0.122 45.266 45.100 0.074 0.000 0.749 55 G HN 0.566 nan 8.290 nan 0.000 0.515 56 V N 3.477 123.459 119.914 0.113 0.000 2.655 56 V HA 0.208 4.328 4.120 -0.000 0.000 0.273 56 V C 1.164 177.277 176.094 0.032 0.000 0.957 56 V CA 1.669 64.024 62.300 0.091 0.000 1.167 56 V CB -0.255 31.647 31.823 0.132 0.000 0.923 56 V HN 0.703 nan 8.190 nan 0.000 0.462 57 R N 4.458 124.971 120.500 0.022 0.000 2.944 57 R HA 0.460 4.800 4.340 -0.000 0.000 0.233 57 R C -0.129 176.174 176.300 0.005 0.000 1.346 57 R CA -1.116 54.992 56.100 0.014 0.000 1.082 57 R CB 0.918 31.233 30.300 0.026 0.000 1.434 57 R HN 0.416 nan 8.270 nan 0.000 0.510 58 K N 1.219 121.629 120.400 0.016 0.000 2.284 58 K HA 0.214 4.534 4.320 -0.000 0.000 0.287 58 K C -0.728 175.915 176.600 0.071 0.000 1.081 58 K CA -0.109 56.194 56.287 0.026 0.000 0.910 58 K CB 1.403 33.922 32.500 0.032 0.000 1.088 58 K HN 0.603 nan 8.250 nan 0.000 0.478 59 A N 2.435 125.321 122.820 0.110 0.000 2.440 59 A HA 0.263 4.583 4.320 -0.000 0.000 0.251 59 A C 0.153 177.911 177.584 0.289 0.000 1.089 59 A CA 0.057 52.231 52.037 0.229 0.000 0.779 59 A CB 0.434 19.629 19.000 0.325 0.000 1.022 59 A HN 0.582 nan 8.150 nan 0.000 0.492 60 S N 1.762 117.704 115.700 0.404 0.000 2.543 60 S HA 0.730 5.200 4.470 -0.000 0.000 0.273 60 S C -1.184 173.713 174.600 0.494 0.000 1.152 60 S CA -0.115 58.262 58.200 0.294 0.000 0.910 60 S CB 0.508 63.782 63.200 0.123 0.000 1.105 60 S HN 1.715 nan 8.310 nan 0.000 0.465 61 W N 0.000 121.300 121.300 0.000 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.345 57.345 0.000 0.000 1.226 61 W CB 0.000 29.460 29.460 -0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535