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 3pys_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 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 3 R N -0.398 120.118 120.500 0.027 0.000 2.383 3 R HA 0.187 4.527 4.340 0.000 0.000 0.205 3 R C 1.509 177.830 176.300 0.035 0.000 0.875 3 R CA 0.981 57.100 56.100 0.031 0.000 1.039 3 R CB 0.132 30.446 30.300 0.024 0.000 1.267 3 R HN 0.281 nan 8.270 nan 0.000 0.635 4 K N 0.907 121.324 120.400 0.028 0.000 2.099 4 K HA 0.213 4.533 4.320 0.000 0.000 0.203 4 K C 1.493 178.110 176.600 0.029 0.000 1.047 4 K CA 1.463 57.766 56.287 0.026 0.000 0.963 4 K CB -0.116 32.396 32.500 0.019 0.000 0.759 4 K HN 0.148 nan 8.250 nan 0.000 0.451 5 A N 0.207 123.044 122.820 0.028 0.000 2.248 5 A HA 0.056 4.376 4.320 0.000 0.000 0.210 5 A C 1.671 179.280 177.584 0.042 0.000 1.174 5 A CA 0.871 52.925 52.037 0.029 0.000 0.750 5 A CB -0.446 18.569 19.000 0.025 0.000 0.780 5 A HN 0.355 nan 8.150 nan 0.000 0.478 6 L N -1.435 119.821 121.223 0.055 0.000 2.766 6 L HA 0.143 4.483 4.340 0.000 0.000 0.241 6 L C 1.901 178.831 176.870 0.100 0.000 1.080 6 L CA 0.279 55.173 54.840 0.090 0.000 0.909 6 L CB 0.156 42.275 42.059 0.100 0.000 1.277 6 L HN 0.494 nan 8.230 nan 0.000 0.510 7 I N -2.436 118.176 120.570 0.071 0.000 2.676 7 I HA -0.079 4.091 4.170 0.000 0.000 0.259 7 I C 2.082 178.213 176.117 0.025 0.000 1.194 7 I CA 1.329 62.663 61.300 0.057 0.000 1.473 7 I CB -0.384 37.645 38.000 0.048 0.000 1.096 7 I HN 0.027 nan 8.210 nan 0.000 0.443 8 E N 1.575 121.787 120.200 0.021 0.000 2.122 8 E HA -0.108 4.242 4.350 0.000 0.000 0.190 8 E C 2.131 178.727 176.600 -0.008 0.000 0.977 8 E CA 0.943 57.346 56.400 0.005 0.000 0.820 8 E CB -0.186 29.519 29.700 0.008 0.000 0.770 8 E HN 0.507 nan 8.360 nan 0.000 0.462 9 K N -0.384 120.020 120.400 0.006 0.000 2.362 9 K HA -0.041 4.279 4.320 0.000 0.000 0.200 9 K C 1.650 178.213 176.600 -0.062 0.000 1.046 9 K CA 0.908 57.194 56.287 -0.003 0.000 0.952 9 K CB -0.033 32.492 32.500 0.041 0.000 0.753 9 K HN 0.159 nan 8.250 nan 0.000 0.466 10 A N 0.962 123.723 122.820 -0.098 0.000 1.970 10 A HA -0.041 4.279 4.320 0.000 0.000 0.216 10 A C 1.555 179.025 177.584 -0.189 0.000 1.170 10 A CA 0.907 52.786 52.037 -0.264 0.000 0.645 10 A CB -0.041 18.811 19.000 -0.245 0.000 0.816 10 A HN 0.195 nan 8.150 nan 0.000 0.447 11 K N -0.812 119.528 120.400 -0.100 0.000 2.505 11 K HA 0.069 4.389 4.320 0.000 0.000 0.192 11 K C 1.809 178.370 176.600 -0.065 0.000 1.025 11 K CA 0.249 56.493 56.287 -0.072 0.000 1.086 11 K CB 0.082 32.557 32.500 -0.041 0.000 0.840 11 K HN 0.405 nan 8.250 nan 0.000 0.514 12 R N 0.249 120.705 120.500 -0.075 0.000 2.062 12 R HA -0.010 4.330 4.340 0.000 0.000 0.218 12 R C 0.049 176.310 176.300 -0.065 0.000 1.161 12 R CA 1.114 57.178 56.100 -0.059 0.000 0.994 12 R CB 0.263 30.535 30.300 -0.047 0.000 0.888 12 R HN -0.049 nan 8.270 nan 0.000 0.442 13 T N 1.407 115.914 114.554 -0.079 0.000 3.639 13 T HA -0.101 4.249 4.350 0.000 0.000 0.386 13 T C -2.002 172.654 174.700 -0.073 0.000 0.764 13 T CA 0.586 62.643 62.100 -0.072 0.000 1.954 13 T CB -0.804 68.024 68.868 -0.066 0.000 1.755 13 T HN 0.457 nan 8.240 nan 0.000 0.715 14 P HA 0.065 nan 4.420 nan 0.000 0.217 14 P C 0.827 178.022 177.300 -0.174 0.000 1.154 14 P CA 0.904 63.942 63.100 -0.103 0.000 0.841 14 P CB 0.450 32.099 31.700 -0.085 0.000 0.790 15 K N 0.085 120.357 120.400 -0.213 0.000 2.526 15 K HA 0.305 4.625 4.320 0.000 0.000 0.256 15 K C 0.701 177.098 176.600 -0.338 0.000 1.035 15 K CA -0.928 55.068 56.287 -0.484 0.000 1.011 15 K CB -0.404 31.753 32.500 -0.572 0.000 1.343 15 K HN -0.028 nan 8.250 nan 0.000 0.510 16 F N 1.661 121.615 119.950 0.007 0.000 2.647 16 F HA -0.143 4.384 4.527 0.000 0.000 0.363 16 F C 1.830 177.636 175.800 0.010 0.000 1.130 16 F CA 0.063 58.068 58.000 0.009 0.000 1.351 16 F CB -0.215 38.793 39.000 0.012 0.000 1.026 16 F HN 0.488 nan 8.300 nan 0.000 0.607 17 K N -0.214 120.291 120.400 0.176 0.000 2.439 17 K HA 0.030 4.350 4.320 0.000 0.000 0.197 17 K C 0.653 177.318 176.600 0.108 0.000 1.041 17 K CA 0.930 57.276 56.287 0.100 0.000 0.970 17 K CB -0.361 32.177 32.500 0.064 0.000 0.773 17 K HN 0.499 nan 8.250 nan 0.000 0.479 18 V N 1.820 121.816 119.914 0.136 0.000 3.515 18 V HA 0.051 4.171 4.120 0.000 0.000 0.298 18 V C 1.179 177.356 176.094 0.138 0.000 1.206 18 V CA 0.654 63.018 62.300 0.107 0.000 1.253 18 V CB -1.328 30.535 31.823 0.066 0.000 1.035 18 V HN 0.380 nan 8.190 nan 0.000 0.428 19 R N 0.068 120.662 120.500 0.156 0.000 2.612 19 R HA 0.323 4.663 4.340 0.000 0.000 0.260 19 R C 1.345 177.711 176.300 0.109 0.000 0.943 19 R CA 0.523 56.736 56.100 0.189 0.000 1.036 19 R CB 0.492 30.908 30.300 0.193 0.000 1.520 19 R HN 0.336 nan 8.270 nan 0.000 0.563 20 A N 2.614 125.456 122.820 0.036 0.000 3.004 20 A HA 0.030 4.350 4.320 0.000 0.000 0.254 20 A C 0.014 177.567 177.584 -0.052 0.000 1.857 20 A CA -0.148 51.848 52.037 -0.069 0.000 1.460 20 A CB -1.485 17.495 19.000 -0.033 0.000 0.963 20 A HN 0.353 nan 8.150 nan 0.000 0.624 21 Y N 0.004 120.323 120.300 0.032 0.000 2.497 21 Y HA 0.415 4.965 4.550 0.000 0.000 0.334 21 Y C 0.979 176.896 175.900 0.029 0.000 1.199 21 Y CA -0.546 57.571 58.100 0.028 0.000 1.425 21 Y CB -0.368 38.107 38.460 0.026 0.000 1.291 21 Y HN 0.386 nan 8.280 nan 0.000 0.562 22 T N 1.307 115.993 114.554 0.220 0.000 2.856 22 T HA 0.304 4.654 4.350 0.000 0.000 0.329 22 T C -0.216 174.611 174.700 0.212 0.000 1.094 22 T CA -0.251 61.940 62.100 0.152 0.000 1.112 22 T CB 0.918 69.864 68.868 0.129 0.000 1.009 22 T HN 0.987 nan 8.240 nan 0.000 0.550 23 R N -0.077 120.503 120.500 0.133 0.000 2.664 23 R HA 0.499 4.839 4.340 0.000 0.000 0.266 23 R C -1.255 175.109 176.300 0.107 0.000 1.046 23 R CA -0.643 55.539 56.100 0.135 0.000 0.885 23 R CB 0.983 31.333 30.300 0.084 0.000 1.254 23 R HN 1.017 nan 8.270 nan 0.000 0.465 24 C N 2.458 121.820 119.300 0.103 0.000 2.534 24 C HA 0.443 4.903 4.460 0.000 0.000 0.385 24 C C 1.531 176.566 174.990 0.075 0.000 1.264 24 C CA -0.414 58.661 59.018 0.095 0.000 2.342 24 C CB 0.630 28.422 27.740 0.086 0.000 2.564 24 C HN 0.624 nan 8.230 nan 0.000 0.603 25 V N 4.672 124.631 119.914 0.076 0.000 2.725 25 V HA -0.004 4.116 4.120 0.000 0.000 0.247 25 V C 2.329 178.453 176.094 0.049 0.000 1.058 25 V CA 1.518 63.854 62.300 0.060 0.000 1.080 25 V CB -0.755 31.109 31.823 0.068 0.000 0.713 25 V HN 0.830 nan 8.190 nan 0.000 0.465 26 R N 0.201 120.731 120.500 0.051 0.000 2.062 26 R HA -0.019 4.321 4.340 0.000 0.000 0.218 26 R C 2.389 178.709 176.300 0.033 0.000 1.161 26 R CA 1.605 57.728 56.100 0.038 0.000 0.994 26 R CB -0.577 29.744 30.300 0.035 0.000 0.888 26 R HN 0.658 nan 8.270 nan 0.000 0.442 27 C N -1.562 117.760 119.300 0.036 0.000 2.551 27 C HA 0.421 4.881 4.460 0.000 0.000 0.277 27 C C 1.541 176.555 174.990 0.040 0.000 1.349 27 C CA 0.013 59.051 59.018 0.032 0.000 1.750 27 C CB -0.243 27.515 27.740 0.029 0.000 2.058 27 C HN 0.708 nan 8.230 nan 0.000 0.518 28 G N 1.199 110.029 108.800 0.051 0.000 2.198 28 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 28 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 28 G C 0.012 174.955 174.900 0.071 0.000 1.042 28 G CA 0.381 45.518 45.100 0.062 0.000 0.791 28 G HN 0.872 nan 8.290 nan 0.000 0.502 29 R N 0.084 120.624 120.500 0.067 0.000 2.679 29 R HA 0.557 4.897 4.340 0.000 0.000 0.268 29 R C 1.558 177.909 176.300 0.085 0.000 1.044 29 R CA 1.075 57.213 56.100 0.063 0.000 1.105 29 R CB 0.441 30.775 30.300 0.057 0.000 0.989 29 R HN 0.655 nan 8.270 nan 0.000 0.447 30 A N 5.005 127.864 122.820 0.064 0.000 2.132 30 A HA 0.116 4.436 4.320 0.000 0.000 0.213 30 A C -0.013 177.592 177.584 0.036 0.000 1.154 30 A CA 0.709 52.782 52.037 0.060 0.000 0.753 30 A CB -0.207 18.783 19.000 -0.017 0.000 0.826 30 A HN 0.727 nan 8.150 nan 0.000 0.469 31 R N -3.581 116.939 120.500 0.033 0.000 2.774 31 R HA 0.652 4.992 4.340 0.000 0.000 0.272 31 R C -0.289 176.032 176.300 0.035 0.000 1.000 31 R CA -0.113 55.999 56.100 0.020 0.000 0.906 31 R CB 0.753 31.049 30.300 -0.008 0.000 1.227 31 R HN 0.023 nan 8.270 nan 0.000 0.468 32 S N -0.645 115.067 115.700 0.020 0.000 3.748 32 S HA -0.104 4.366 4.470 0.000 0.000 0.329 32 S C -0.453 174.212 174.600 0.110 0.000 1.104 32 S CA 0.743 58.963 58.200 0.033 0.000 0.954 32 S CB -0.879 62.358 63.200 0.062 0.000 0.910 32 S HN 0.420 nan 8.310 nan 0.000 0.494 33 V N 2.942 122.913 119.914 0.094 0.000 2.318 33 V HA 0.363 4.483 4.120 0.000 0.000 0.271 33 V C 0.221 176.426 176.094 0.185 0.000 1.030 33 V CA -0.582 61.824 62.300 0.176 0.000 0.844 33 V CB 0.254 32.165 31.823 0.147 0.000 1.015 33 V HN 0.414 nan 8.190 nan 0.000 0.460 34 Y N 4.347 124.718 120.300 0.119 0.000 2.480 34 Y HA 0.171 4.721 4.550 0.000 0.000 0.338 34 Y C 1.687 177.713 175.900 0.210 0.000 1.220 34 Y CA -0.122 58.080 58.100 0.170 0.000 1.430 34 Y CB 0.531 39.118 38.460 0.213 0.000 1.311 34 Y HN 0.515 nan 8.280 nan 0.000 0.575 35 R N 1.261 121.955 120.500 0.324 0.000 2.093 35 R HA -0.121 4.219 4.340 0.000 0.000 0.224 35 R C 1.755 178.216 176.300 0.268 0.000 1.101 35 R CA 1.009 57.248 56.100 0.233 0.000 0.979 35 R CB -0.344 30.047 30.300 0.150 0.000 0.877 35 R HN 0.659 nan 8.270 nan 0.000 0.441 36 F N 0.287 120.364 119.950 0.211 0.000 2.307 36 F HA -0.121 4.406 4.527 0.000 0.000 0.301 36 F C 1.002 176.760 175.800 -0.069 0.000 1.076 36 F CA 1.261 59.315 58.000 0.090 0.000 1.383 36 F CB 0.140 39.244 39.000 0.173 0.000 1.055 36 F HN -0.113 nan 8.300 nan 0.000 0.526 37 F N -1.383 118.781 119.950 0.357 0.000 2.747 37 F HA 0.311 4.838 4.527 0.000 0.000 0.305 37 F C 1.913 177.797 175.800 0.139 0.000 1.065 37 F CA 0.581 58.727 58.000 0.243 0.000 1.230 37 F CB 0.059 39.175 39.000 0.192 0.000 1.027 37 F HN -0.139 nan 8.300 nan 0.000 0.607 38 G N 1.902 110.891 108.800 0.315 0.000 2.153 38 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 38 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 38 G C -0.030 174.992 174.900 0.204 0.000 0.994 38 G CA 0.381 45.604 45.100 0.205 0.000 0.698 38 G HN 0.261 nan 8.290 nan 0.000 0.521 39 L N -0.437 120.940 121.223 0.257 0.000 2.303 39 L HA 0.720 5.060 4.340 0.000 0.000 0.266 39 L C 1.344 178.308 176.870 0.158 0.000 1.011 39 L CA -0.942 53.997 54.840 0.165 0.000 0.818 39 L CB 1.811 43.934 42.059 0.108 0.000 1.326 39 L HN 0.467 nan 8.230 nan 0.000 0.435 40 C N -0.537 118.822 119.300 0.099 0.000 2.349 40 C HA 0.429 4.889 4.460 0.000 0.000 0.361 40 C C 1.783 176.800 174.990 0.044 0.000 1.189 40 C CA -0.798 58.285 59.018 0.107 0.000 2.155 40 C CB 1.322 29.108 27.740 0.077 0.000 2.336 40 C HN 0.999 nan 8.230 nan 0.000 0.540 41 R N 1.558 122.106 120.500 0.079 0.000 2.127 41 R HA -0.107 4.233 4.340 0.000 0.000 0.238 41 R C 1.558 177.832 176.300 -0.044 0.000 1.134 41 R CA 1.662 57.775 56.100 0.022 0.000 0.975 41 R CB -0.613 29.741 30.300 0.089 0.000 0.865 41 R HN 0.767 nan 8.270 nan 0.000 0.447 42 I N 2.512 123.065 120.570 -0.027 0.000 2.086 42 I HA -0.285 3.885 4.170 0.000 0.000 0.233 42 I C 3.130 179.199 176.117 -0.080 0.000 1.060 42 I CA 1.431 62.701 61.300 -0.051 0.000 1.326 42 I CB -1.792 36.189 38.000 -0.031 0.000 1.067 42 I HN 0.401 nan 8.210 nan 0.000 0.398 43 C N 2.342 121.608 119.300 -0.058 0.000 2.393 43 C HA -0.186 4.274 4.460 0.000 0.000 0.276 43 C C 2.837 177.772 174.990 -0.092 0.000 1.215 43 C CA 0.810 59.792 59.018 -0.060 0.000 1.743 43 C CB -1.949 25.777 27.740 -0.024 0.000 2.044 43 C HN 0.685 nan 8.230 nan 0.000 0.464 44 L N 1.540 122.689 121.223 -0.124 0.000 2.263 44 L HA -0.089 4.251 4.340 0.000 0.000 0.216 44 L C 2.618 179.356 176.870 -0.221 0.000 1.111 44 L CA 2.208 56.909 54.840 -0.231 0.000 0.773 44 L CB -1.085 40.738 42.059 -0.394 0.000 0.906 44 L HN 0.447 nan 8.230 nan 0.000 0.439 45 R N -0.477 119.922 120.500 -0.169 0.000 2.080 45 R HA -0.057 4.283 4.340 0.000 0.000 0.222 45 R C 2.182 178.374 176.300 -0.179 0.000 1.107 45 R CA 1.349 57.367 56.100 -0.137 0.000 0.980 45 R CB -0.064 30.152 30.300 -0.140 0.000 0.879 45 R HN 0.591 nan 8.270 nan 0.000 0.439 46 E N 0.584 120.654 120.200 -0.216 0.000 2.028 46 E HA -0.194 4.156 4.350 0.000 0.000 0.191 46 E C 2.071 178.630 176.600 -0.069 0.000 0.988 46 E CA 1.275 57.542 56.400 -0.222 0.000 0.799 46 E CB -0.149 29.463 29.700 -0.146 0.000 0.755 46 E HN 0.281 nan 8.360 nan 0.000 0.447 47 L N 0.802 121.999 121.223 -0.044 0.000 2.079 47 L HA -0.203 4.137 4.340 0.000 0.000 0.210 47 L C 2.575 179.465 176.870 0.033 0.000 1.081 47 L CA 0.957 55.799 54.840 0.003 0.000 0.752 47 L CB -0.568 41.494 42.059 0.005 0.000 0.896 47 L HN 0.178 nan 8.230 nan 0.000 0.433 48 A N -1.114 121.720 122.820 0.024 0.000 2.015 48 A HA -0.196 4.124 4.320 0.000 0.000 0.219 48 A C 2.009 179.672 177.584 0.132 0.000 1.163 48 A CA 1.185 53.256 52.037 0.057 0.000 0.646 48 A CB -0.737 18.270 19.000 0.011 0.000 0.806 48 A HN 0.497 nan 8.150 nan 0.000 0.448 49 H N -0.900 118.148 119.070 -0.038 0.000 2.436 49 H HA 0.032 4.588 4.556 0.000 0.000 0.294 49 H C 1.273 176.593 175.328 -0.014 0.000 1.048 49 H CA 0.862 56.894 56.048 -0.026 0.000 1.353 49 H CB 0.204 29.949 29.762 -0.028 0.000 1.414 49 H HN 0.252 nan 8.280 nan 0.000 0.536 50 K N 0.364 120.836 120.400 0.120 0.000 2.504 50 K HA -0.024 4.296 4.320 0.000 0.000 0.195 50 K C 1.424 178.054 176.600 0.050 0.000 1.036 50 K CA 0.716 57.042 56.287 0.066 0.000 0.984 50 K CB -0.007 32.521 32.500 0.047 0.000 0.788 50 K HN 0.549 nan 8.250 nan 0.000 0.488 51 G N 1.480 110.311 108.800 0.051 0.000 2.189 51 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 51 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 51 G C 0.754 175.685 174.900 0.052 0.000 0.975 51 G CA 0.745 45.870 45.100 0.041 0.000 0.644 51 G HN 0.474 nan 8.290 nan 0.000 0.537 52 Q N -0.451 119.383 119.800 0.056 0.000 2.541 52 Q HA 0.196 4.536 4.340 0.000 0.000 0.215 52 Q C 0.881 176.938 176.000 0.095 0.000 0.977 52 Q CA 0.430 56.271 55.803 0.064 0.000 0.934 52 Q CB 0.026 28.798 28.738 0.056 0.000 0.988 52 Q HN 0.599 nan 8.270 nan 0.000 0.521 53 L N 2.262 123.551 121.223 0.111 0.000 2.321 53 L HA 0.390 4.730 4.340 0.000 0.000 0.272 53 L C -2.324 174.635 176.870 0.148 0.000 1.050 53 L CA -2.058 52.893 54.840 0.184 0.000 0.893 53 L CB 0.234 42.429 42.059 0.227 0.000 1.272 53 L HN -0.195 nan 8.230 nan 0.000 0.435 54 P HA 0.064 nan 4.420 nan 0.000 0.269 54 P C 1.078 178.436 177.300 0.097 0.000 1.217 54 P CA 0.653 63.806 63.100 0.088 0.000 0.783 54 P CB 0.871 32.612 31.700 0.069 0.000 0.898 55 G N -0.008 108.834 108.800 0.070 0.000 2.674 55 G HA2 -0.312 3.648 3.960 0.000 0.000 0.236 55 G HA3 -0.312 3.648 3.960 0.000 0.000 0.236 55 G C 0.257 175.194 174.900 0.063 0.000 1.178 55 G CA 0.496 45.636 45.100 0.066 0.000 0.721 55 G HN 0.597 nan 8.290 nan 0.000 0.515 56 V N 1.449 121.413 119.914 0.084 0.000 2.928 56 V HA 0.404 4.524 4.120 0.000 0.000 0.307 56 V C 0.838 176.951 176.094 0.032 0.000 1.105 56 V CA 1.305 63.642 62.300 0.062 0.000 1.223 56 V CB 1.166 33.035 31.823 0.076 0.000 0.930 56 V HN 0.785 nan 8.190 nan 0.000 0.499 57 R N 2.170 122.679 120.500 0.015 0.000 2.561 57 R HA 0.254 4.594 4.340 0.000 0.000 0.266 57 R C -0.697 175.597 176.300 -0.010 0.000 1.091 57 R CA -0.989 55.113 56.100 0.003 0.000 0.927 57 R CB 1.166 31.475 30.300 0.016 0.000 1.240 57 R HN 0.599 nan 8.270 nan 0.000 0.449 58 K N 2.992 123.368 120.400 -0.039 0.000 2.320 58 K HA 0.033 4.353 4.320 0.000 0.000 0.273 58 K C -0.767 175.814 176.600 -0.033 0.000 1.146 58 K CA 0.386 56.636 56.287 -0.062 0.000 1.144 58 K CB -0.094 32.345 32.500 -0.102 0.000 0.878 58 K HN 0.649 nan 8.250 nan 0.000 0.458 59 A N 3.606 126.416 122.820 -0.017 0.000 2.477 59 A HA 0.198 4.518 4.320 0.000 0.000 0.246 59 A C 0.009 177.553 177.584 -0.067 0.000 1.078 59 A CA 0.215 52.268 52.037 0.026 0.000 0.770 59 A CB 0.066 19.122 19.000 0.093 0.000 1.011 59 A HN 0.736 nan 8.150 nan 0.000 0.494 60 S N 1.409 117.099 115.700 -0.017 0.000 2.548 60 S HA 0.432 4.902 4.470 0.000 0.000 0.168 60 S C -0.832 173.780 174.600 0.020 0.000 1.068 60 S CA -0.673 57.466 58.200 -0.103 0.000 1.129 60 S CB -0.808 62.352 63.200 -0.068 0.000 1.435 60 S HN 1.425 nan 8.310 nan 0.000 0.410 61 W N 0.000 121.294 121.300 -0.011 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 61 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535