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 1vov_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 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 R N -0.258 120.250 120.500 0.013 0.000 2.822 3 R HA 0.427 4.767 4.340 -0.000 0.000 0.277 3 R C -0.461 175.847 176.300 0.013 0.000 1.102 3 R CA 0.217 56.324 56.100 0.013 0.000 1.207 3 R CB 0.221 30.530 30.300 0.014 0.000 1.139 3 R HN 0.570 nan 8.270 nan 0.000 0.557 4 K N -0.185 120.223 120.400 0.013 0.000 3.054 4 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 4 K C 0.035 176.643 176.600 0.014 0.000 1.126 4 K CA -0.007 56.287 56.287 0.012 0.000 1.023 4 K CB 1.516 34.020 32.500 0.008 0.000 0.722 4 K HN 0.536 nan 8.250 nan 0.000 0.441 5 A N 0.597 123.428 122.820 0.018 0.000 2.248 5 A HA 0.117 4.437 4.320 -0.000 0.000 0.210 5 A C 0.354 177.954 177.584 0.026 0.000 1.174 5 A CA 0.711 52.760 52.037 0.020 0.000 0.750 5 A CB -0.353 18.660 19.000 0.021 0.000 0.780 5 A HN 0.340 nan 8.150 nan 0.000 0.478 6 L N -0.501 120.738 121.223 0.027 0.000 2.511 6 L HA 0.423 4.763 4.340 -0.000 0.000 0.252 6 L C -0.149 176.730 176.870 0.016 0.000 1.542 6 L CA -0.014 54.846 54.840 0.034 0.000 0.822 6 L CB 0.620 42.713 42.059 0.058 0.000 1.050 6 L HN 0.255 nan 8.230 nan 0.000 0.516 7 I N -0.901 119.671 120.570 0.004 0.000 4.670 7 I HA 0.006 4.176 4.170 -0.000 0.000 0.339 7 I C 1.997 178.105 176.117 -0.015 0.000 1.310 7 I CA 0.087 61.380 61.300 -0.012 0.000 1.288 7 I CB 0.568 38.563 38.000 -0.009 0.000 1.427 7 I HN 0.362 nan 8.210 nan 0.000 0.494 8 E N 2.997 123.195 120.200 -0.003 0.000 2.130 8 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 8 E C 1.776 178.371 176.600 -0.009 0.000 0.998 8 E CA 1.389 57.788 56.400 -0.001 0.000 0.806 8 E CB -0.367 29.339 29.700 0.010 0.000 0.738 8 E HN 0.420 nan 8.360 nan 0.000 0.459 9 K N 1.660 122.052 120.400 -0.015 0.000 2.057 9 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 9 K C 2.101 178.666 176.600 -0.059 0.000 1.050 9 K CA 1.323 57.590 56.287 -0.033 0.000 0.935 9 K CB -0.411 32.056 32.500 -0.054 0.000 0.715 9 K HN 0.128 nan 8.250 nan 0.000 0.439 10 A N 1.549 124.328 122.820 -0.067 0.000 2.084 10 A HA -0.117 4.203 4.320 -0.000 0.000 0.221 10 A C 0.876 178.433 177.584 -0.046 0.000 1.161 10 A CA 1.003 53.000 52.037 -0.067 0.000 0.653 10 A CB -0.380 18.586 19.000 -0.057 0.000 0.802 10 A HN 0.252 nan 8.150 nan 0.000 0.457 11 K N 0.901 121.280 120.400 -0.034 0.000 1.948 11 K HA 0.084 4.404 4.320 -0.000 0.000 0.231 11 K C 0.946 177.530 176.600 -0.027 0.000 1.136 11 K CA 0.275 56.547 56.287 -0.026 0.000 1.185 11 K CB -0.822 31.667 32.500 -0.020 0.000 1.090 11 K HN 0.507 nan 8.250 nan 0.000 0.302 12 R N -0.190 120.292 120.500 -0.029 0.000 3.794 12 R HA -0.235 4.105 4.340 -0.000 0.000 0.485 12 R C -0.596 175.688 176.300 -0.028 0.000 0.241 12 R CA 2.176 58.259 56.100 -0.028 0.000 1.522 12 R CB -1.487 28.797 30.300 -0.026 0.000 0.988 12 R HN 0.670 nan 8.270 nan 0.000 0.570 13 T N 2.258 116.798 114.554 -0.023 0.000 2.750 13 T HA 0.431 4.781 4.350 -0.000 0.000 0.286 13 T C -1.913 172.780 174.700 -0.011 0.000 0.911 13 T CA -1.049 61.041 62.100 -0.016 0.000 1.130 13 T CB 0.971 69.829 68.868 -0.016 0.000 0.873 13 T HN 0.322 nan 8.240 nan 0.000 0.536 14 P HA 0.308 nan 4.420 nan 0.000 0.282 14 P C 0.273 177.605 177.300 0.054 0.000 1.249 14 P CA -0.481 62.629 63.100 0.016 0.000 0.806 14 P CB 1.093 32.798 31.700 0.008 0.000 0.984 15 K N 0.828 121.271 120.400 0.073 0.000 1.850 15 K HA -0.224 4.096 4.320 -0.000 0.000 0.415 15 K C -0.418 176.273 176.600 0.153 0.000 1.767 15 K CA 0.854 57.240 56.287 0.164 0.000 0.759 15 K CB -1.472 31.143 32.500 0.193 0.000 1.141 15 K HN 0.392 nan 8.250 nan 0.000 0.757 16 F N 3.603 123.560 119.950 0.011 0.000 2.662 16 F HA 0.109 4.636 4.527 -0.000 0.000 0.365 16 F C 0.477 176.283 175.800 0.009 0.000 1.222 16 F CA 1.025 59.030 58.000 0.009 0.000 1.315 16 F CB -0.897 38.109 39.000 0.009 0.000 1.711 16 F HN 0.300 nan 8.300 nan 0.000 0.651 17 K N -0.534 119.926 120.400 0.100 0.000 5.029 17 K HA -0.184 4.136 4.320 -0.000 0.000 0.303 17 K C -0.009 176.642 176.600 0.085 0.000 0.753 17 K CA 0.846 57.174 56.287 0.068 0.000 0.889 17 K CB -1.737 30.785 32.500 0.038 0.000 1.950 17 K HN 0.440 nan 8.250 nan 0.000 0.390 18 V N -2.268 117.697 119.914 0.085 0.000 3.930 18 V HA 0.099 4.219 4.120 -0.000 0.000 0.172 18 V C 0.770 176.913 176.094 0.082 0.000 1.399 18 V CA -0.379 61.968 62.300 0.080 0.000 1.191 18 V CB -0.256 31.619 31.823 0.087 0.000 1.204 18 V HN 0.464 nan 8.190 nan 0.000 0.584 19 R N 2.081 122.640 120.500 0.099 0.000 2.494 19 R HA 0.469 4.809 4.340 -0.000 0.000 0.291 19 R C -0.169 176.168 176.300 0.062 0.000 0.953 19 R CA 1.123 57.304 56.100 0.136 0.000 1.098 19 R CB 0.187 30.576 30.300 0.147 0.000 0.911 19 R HN 0.961 nan 8.270 nan 0.000 0.407 20 A N 4.308 127.192 122.820 0.107 0.000 2.498 20 A HA 0.281 4.601 4.320 -0.000 0.000 0.305 20 A C -1.660 175.980 177.584 0.094 0.000 1.031 20 A CA -0.868 51.144 52.037 -0.042 0.000 0.998 20 A CB 0.557 19.555 19.000 -0.003 0.000 1.429 20 A HN 0.762 nan 8.150 nan 0.000 0.387 21 Y N 1.078 121.389 120.300 0.017 0.000 2.516 21 Y HA 0.497 5.047 4.550 -0.000 0.000 0.329 21 Y C 0.937 176.850 175.900 0.023 0.000 1.095 21 Y CA -0.550 57.561 58.100 0.017 0.000 1.213 21 Y CB -0.625 37.844 38.460 0.016 0.000 1.109 21 Y HN 0.835 nan 8.280 nan 0.000 0.630 22 T N -0.391 114.199 114.554 0.060 0.000 12.246 22 T HA -0.429 3.921 4.350 -0.000 0.000 0.410 22 T C 0.593 175.315 174.700 0.038 0.000 1.451 22 T CA 2.133 64.263 62.100 0.049 0.000 2.343 22 T CB -0.843 68.078 68.868 0.087 0.000 2.798 22 T HN 0.776 nan 8.240 nan 0.000 0.792 23 R N -0.510 120.044 120.500 0.091 0.000 3.886 23 R HA -0.103 4.237 4.340 -0.000 0.000 0.485 23 R C 0.060 176.405 176.300 0.075 0.000 0.294 23 R CA 0.582 56.732 56.100 0.084 0.000 1.518 23 R CB -1.520 28.802 30.300 0.037 0.000 1.161 23 R HN 0.902 nan 8.270 nan 0.000 0.516 24 C N 0.533 119.876 119.300 0.072 0.000 2.362 24 C HA 0.481 4.941 4.460 -0.000 0.000 0.363 24 C C 2.478 177.496 174.990 0.047 0.000 1.220 24 C CA 0.057 59.116 59.018 0.069 0.000 2.379 24 C CB 0.937 28.716 27.740 0.066 0.000 2.351 24 C HN 0.588 nan 8.230 nan 0.000 0.582 25 V N 2.897 122.838 119.914 0.045 0.000 2.214 25 V HA -0.026 4.094 4.120 -0.000 0.000 0.245 25 V C 1.565 177.671 176.094 0.021 0.000 1.047 25 V CA 2.065 64.382 62.300 0.028 0.000 0.998 25 V CB -0.454 31.385 31.823 0.028 0.000 0.633 25 V HN 0.884 nan 8.190 nan 0.000 0.446 26 R N -1.589 118.924 120.500 0.022 0.000 3.194 26 R HA 0.397 4.737 4.340 -0.000 0.000 0.306 26 R C -0.013 176.299 176.300 0.021 0.000 1.347 26 R CA 0.517 56.627 56.100 0.017 0.000 1.540 26 R CB 0.370 30.677 30.300 0.012 0.000 1.352 26 R HN 0.679 nan 8.270 nan 0.000 0.621 27 C N -0.400 118.916 119.300 0.027 0.000 5.325 27 C HA 0.250 4.710 4.460 -0.000 0.000 0.443 27 C C 0.600 175.612 174.990 0.037 0.000 1.221 27 C CA 0.689 59.725 59.018 0.030 0.000 2.364 27 C CB 0.016 27.776 27.740 0.033 0.000 2.902 27 C HN 0.823 nan 8.230 nan 0.000 0.470 28 G N 2.438 111.263 108.800 0.042 0.000 2.330 28 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.239 28 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.239 28 G C -0.469 174.470 174.900 0.065 0.000 0.818 28 G CA 0.942 46.074 45.100 0.053 0.000 1.189 28 G HN 0.919 nan 8.290 nan 0.000 0.337 29 R N 1.554 122.100 120.500 0.078 0.000 2.924 29 R HA 0.591 4.931 4.340 -0.000 0.000 0.233 29 R C 1.331 177.691 176.300 0.099 0.000 1.685 29 R CA 0.641 56.789 56.100 0.080 0.000 1.462 29 R CB -0.252 30.086 30.300 0.064 0.000 1.542 29 R HN 1.059 nan 8.270 nan 0.000 0.667 30 A N 1.272 124.172 122.820 0.133 0.000 2.042 30 A HA -0.175 4.145 4.320 -0.000 0.000 0.222 30 A C 1.402 179.047 177.584 0.102 0.000 1.167 30 A CA 1.370 53.503 52.037 0.160 0.000 0.649 30 A CB -0.080 19.090 19.000 0.283 0.000 0.809 30 A HN 0.486 nan 8.150 nan 0.000 0.457 31 R N -0.019 120.524 120.500 0.072 0.000 2.325 31 R HA 0.105 4.445 4.340 -0.000 0.000 0.214 31 R C 0.554 176.889 176.300 0.059 0.000 0.961 31 R CA 0.859 56.989 56.100 0.049 0.000 1.086 31 R CB -0.139 30.178 30.300 0.029 0.000 1.037 31 R HN 0.603 nan 8.270 nan 0.000 0.493 32 S N -2.798 112.951 115.700 0.081 0.000 2.795 32 S HA 0.129 4.599 4.470 -0.000 0.000 0.230 32 S C 0.003 174.692 174.600 0.148 0.000 0.749 32 S CA -0.467 57.794 58.200 0.101 0.000 1.066 32 S CB -0.946 62.301 63.200 0.079 0.000 1.466 32 S HN -0.016 nan 8.310 nan 0.000 0.502 33 V N -1.630 118.379 119.914 0.159 0.000 3.267 33 V HA 0.855 4.975 4.120 -0.000 0.000 0.317 33 V C -1.037 175.249 176.094 0.319 0.000 1.131 33 V CA -1.037 61.393 62.300 0.217 0.000 1.031 33 V CB 0.784 32.705 31.823 0.162 0.000 1.159 33 V HN 0.312 nan 8.190 nan 0.000 0.454 34 Y N 0.558 120.953 120.300 0.159 0.000 2.346 34 Y HA 0.588 5.138 4.550 -0.000 0.000 0.332 34 Y C 1.205 177.284 175.900 0.299 0.000 0.985 34 Y CA -0.891 57.368 58.100 0.264 0.000 1.112 34 Y CB 2.023 40.714 38.460 0.386 0.000 1.170 34 Y HN 0.576 nan 8.280 nan 0.000 0.447 35 R N 1.876 122.531 120.500 0.258 0.000 2.113 35 R HA -0.262 4.078 4.340 -0.000 0.000 0.231 35 R C 1.925 178.346 176.300 0.202 0.000 1.129 35 R CA 2.039 58.249 56.100 0.183 0.000 0.915 35 R CB -1.059 29.306 30.300 0.107 0.000 0.837 35 R HN 0.832 nan 8.270 nan 0.000 0.430 36 F N 0.790 120.754 119.950 0.023 0.000 2.204 36 F HA -0.299 4.228 4.527 -0.000 0.000 0.301 36 F C 1.533 177.099 175.800 -0.390 0.000 1.058 36 F CA 1.680 59.530 58.000 -0.250 0.000 1.313 36 F CB -0.041 38.683 39.000 -0.459 0.000 1.051 36 F HN -0.007 nan 8.300 nan 0.000 0.505 37 F N -0.724 119.346 119.950 0.201 0.000 2.592 37 F HA 0.390 4.917 4.527 -0.000 0.000 0.280 37 F C 1.705 177.528 175.800 0.039 0.000 1.083 37 F CA 0.399 58.446 58.000 0.079 0.000 1.365 37 F CB -0.782 38.316 39.000 0.163 0.000 1.100 37 F HN -0.157 nan 8.300 nan 0.000 0.633 38 G N 2.209 111.187 108.800 0.296 0.000 2.473 38 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.289 38 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.289 38 G C -0.735 174.257 174.900 0.154 0.000 1.084 38 G CA -0.059 45.142 45.100 0.168 0.000 1.215 38 G HN 0.363 nan 8.290 nan 0.000 0.527 39 L N 0.953 122.281 121.223 0.174 0.000 3.111 39 L HA 0.250 4.590 4.340 -0.000 0.000 0.259 39 L C 1.128 178.057 176.870 0.097 0.000 0.946 39 L CA -1.001 53.903 54.840 0.107 0.000 1.119 39 L CB 0.736 42.840 42.059 0.076 0.000 1.698 39 L HN 0.875 nan 8.230 nan 0.000 0.540 40 C N 1.218 120.570 119.300 0.087 0.000 2.745 40 C HA 0.225 4.685 4.460 -0.000 0.000 0.387 40 C C 1.884 176.900 174.990 0.044 0.000 1.312 40 C CA -0.239 58.831 59.018 0.086 0.000 2.204 40 C CB 0.338 28.123 27.740 0.074 0.000 2.686 40 C HN 1.043 nan 8.230 nan 0.000 0.705 41 R N 1.041 121.566 120.500 0.043 0.000 2.377 41 R HA 0.047 4.387 4.340 -0.000 0.000 0.207 41 R C 0.902 177.209 176.300 0.011 0.000 1.075 41 R CA 1.144 57.247 56.100 0.005 0.000 1.035 41 R CB -0.592 29.718 30.300 0.016 0.000 0.857 41 R HN 0.861 nan 8.270 nan 0.000 0.475 42 I N 0.557 121.140 120.570 0.022 0.000 2.641 42 I HA -0.135 4.035 4.170 -0.000 0.000 0.232 42 I C 1.698 177.824 176.117 0.015 0.000 1.060 42 I CA 0.404 61.717 61.300 0.022 0.000 1.417 42 I CB -0.431 37.585 38.000 0.027 0.000 1.227 42 I HN 0.347 nan 8.210 nan 0.000 0.434 43 C N 1.122 120.430 119.300 0.015 0.000 2.340 43 C HA 0.358 4.818 4.460 -0.000 0.000 0.375 43 C C 1.424 176.412 174.990 -0.003 0.000 1.306 43 C CA -0.471 58.551 59.018 0.007 0.000 1.622 43 C CB -2.038 25.709 27.740 0.011 0.000 1.719 43 C HN 0.664 nan 8.230 nan 0.000 0.592 44 L N -1.223 119.993 121.223 -0.011 0.000 3.066 44 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 44 L C 2.473 179.320 176.870 -0.039 0.000 1.101 44 L CA -0.088 54.732 54.840 -0.034 0.000 1.022 44 L CB -0.691 41.339 42.059 -0.049 0.000 1.600 44 L HN 0.217 nan 8.230 nan 0.000 0.559 45 R N 0.789 121.284 120.500 -0.009 0.000 2.083 45 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 45 R C 1.821 178.180 176.300 0.099 0.000 1.137 45 R CA 2.589 58.712 56.100 0.038 0.000 0.951 45 R CB -0.098 30.231 30.300 0.049 0.000 0.851 45 R HN 0.622 nan 8.270 nan 0.000 0.434 46 E N 1.016 121.238 120.200 0.037 0.000 2.007 46 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 46 E C 2.105 178.465 176.600 -0.400 0.000 0.999 46 E CA 1.471 57.814 56.400 -0.095 0.000 0.811 46 E CB -0.856 28.812 29.700 -0.053 0.000 0.762 46 E HN 0.326 nan 8.360 nan 0.000 0.450 47 L N 0.807 121.908 121.223 -0.203 0.000 2.270 47 L HA -0.238 4.102 4.340 -0.000 0.000 0.217 47 L C 2.397 179.158 176.870 -0.182 0.000 1.107 47 L CA 0.901 55.632 54.840 -0.181 0.000 0.772 47 L CB -0.863 41.141 42.059 -0.091 0.000 0.902 47 L HN 0.232 nan 8.230 nan 0.000 0.439 48 A N 0.970 123.701 122.820 -0.148 0.000 1.837 48 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 48 A C 2.238 179.794 177.584 -0.046 0.000 1.210 48 A CA 2.036 54.036 52.037 -0.060 0.000 0.632 48 A CB -1.138 17.875 19.000 0.022 0.000 0.843 48 A HN 0.642 nan 8.150 nan 0.000 0.448 49 H N -0.585 118.470 119.070 -0.025 0.000 2.521 49 H HA 0.070 4.626 4.556 -0.000 0.000 0.286 49 H C 1.598 176.921 175.328 -0.009 0.000 1.034 49 H CA 1.256 57.296 56.048 -0.015 0.000 1.278 49 H CB -0.413 29.341 29.762 -0.012 0.000 1.386 49 H HN 0.539 nan 8.280 nan 0.000 0.567 50 K N 0.857 121.027 120.400 -0.383 0.000 2.032 50 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 50 K C 0.787 177.335 176.600 -0.088 0.000 1.048 50 K CA 1.342 57.490 56.287 -0.231 0.000 0.927 50 K CB -0.004 32.350 32.500 -0.244 0.000 0.712 50 K HN 0.552 nan 8.250 nan 0.000 0.441 51 G N 1.097 109.855 108.800 -0.070 0.000 2.743 51 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.192 51 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.192 51 G C -0.546 174.339 174.900 -0.026 0.000 1.077 51 G CA -0.582 44.500 45.100 -0.029 0.000 0.956 51 G HN 0.184 nan 8.290 nan 0.000 0.556 52 Q N -0.450 119.335 119.800 -0.026 0.000 2.038 52 Q HA 0.362 4.702 4.340 -0.000 0.000 0.240 52 Q C 0.222 176.225 176.000 0.006 0.000 0.831 52 Q CA -0.050 55.745 55.803 -0.014 0.000 1.068 52 Q CB 0.920 29.643 28.738 -0.026 0.000 1.241 52 Q HN 0.728 nan 8.270 nan 0.000 0.435 53 L N -0.927 120.304 121.223 0.015 0.000 2.372 53 L HA 0.660 5.000 4.340 -0.000 0.000 0.273 53 L C -2.277 174.621 176.870 0.046 0.000 0.989 53 L CA -2.296 52.569 54.840 0.043 0.000 0.841 53 L CB 0.994 43.078 42.059 0.041 0.000 1.225 53 L HN -0.156 nan 8.230 nan 0.000 0.414 54 P HA -0.050 nan 4.420 nan 0.000 0.225 54 P C 0.842 178.171 177.300 0.048 0.000 1.054 54 P CA 0.984 64.111 63.100 0.045 0.000 1.244 54 P CB 0.059 31.788 31.700 0.048 0.000 1.310 55 G N 1.991 110.812 108.800 0.035 0.000 2.353 55 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.294 55 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.294 55 G C -0.140 174.781 174.900 0.036 0.000 1.077 55 G CA -0.266 44.853 45.100 0.031 0.000 1.098 55 G HN 0.491 nan 8.290 nan 0.000 0.511 56 V N 1.352 121.286 119.914 0.035 0.000 2.383 56 V HA 0.373 4.493 4.120 -0.000 0.000 0.264 56 V C 0.917 177.022 176.094 0.018 0.000 1.001 56 V CA -0.748 61.571 62.300 0.032 0.000 0.828 56 V CB 0.771 32.624 31.823 0.049 0.000 1.069 56 V HN 0.649 nan 8.190 nan 0.000 0.451 57 R N 2.167 122.676 120.500 0.015 0.000 2.697 57 R HA 0.438 4.778 4.340 -0.000 0.000 0.262 57 R C 0.097 176.405 176.300 0.013 0.000 1.255 57 R CA -0.462 55.648 56.100 0.017 0.000 1.136 57 R CB 0.688 30.997 30.300 0.015 0.000 1.169 57 R HN 0.475 nan 8.270 nan 0.000 0.594 58 K N -0.276 120.137 120.400 0.022 0.000 2.095 58 K HA 0.409 4.729 4.320 -0.000 0.000 0.252 58 K C -0.892 175.729 176.600 0.034 0.000 0.977 58 K CA -0.677 55.625 56.287 0.026 0.000 0.900 58 K CB 1.923 34.443 32.500 0.032 0.000 1.060 58 K HN 0.576 nan 8.250 nan 0.000 0.449 59 A N 0.895 123.746 122.820 0.051 0.000 2.303 59 A HA 0.588 4.908 4.320 -0.000 0.000 0.317 59 A C -0.596 177.120 177.584 0.220 0.000 1.149 59 A CA -0.342 51.744 52.037 0.081 0.000 0.822 59 A CB 1.252 20.266 19.000 0.023 0.000 1.131 59 A HN 0.490 nan 8.150 nan 0.000 0.493 60 S N 0.724 116.627 115.700 0.340 0.000 2.579 60 S HA 0.637 5.107 4.470 -0.000 0.000 0.290 60 S C -1.433 173.516 174.600 0.582 0.000 1.123 60 S CA -0.012 58.449 58.200 0.434 0.000 0.894 60 S CB 0.254 63.564 63.200 0.183 0.000 1.095 60 S HN 1.843 nan 8.310 nan 0.000 0.450 61 W N 0.000 121.297 121.300 -0.005 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.343 57.345 -0.004 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535