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 3f1e_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 0.000 177.599 177.584 0.026 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 R N -0.384 120.131 120.500 0.025 0.000 2.561 3 R HA 0.192 4.532 4.340 0.000 0.000 0.213 3 R C 1.536 177.855 176.300 0.031 0.000 0.885 3 R CA 0.879 56.997 56.100 0.029 0.000 1.002 3 R CB 0.145 30.459 30.300 0.024 0.000 1.432 3 R HN 0.312 nan 8.270 nan 0.000 0.651 4 K N 1.016 121.431 120.400 0.025 0.000 2.005 4 K HA 0.181 4.501 4.320 0.000 0.000 0.206 4 K C 1.698 178.312 176.600 0.024 0.000 1.044 4 K CA 1.684 57.984 56.287 0.022 0.000 0.942 4 K CB -0.253 32.257 32.500 0.017 0.000 0.727 4 K HN 0.163 nan 8.250 nan 0.000 0.439 5 A N 1.139 123.973 122.820 0.024 0.000 2.125 5 A HA -0.107 4.213 4.320 0.000 0.000 0.219 5 A C 2.097 179.704 177.584 0.039 0.000 1.156 5 A CA 1.121 53.174 52.037 0.026 0.000 0.671 5 A CB -0.700 18.314 19.000 0.024 0.000 0.794 5 A HN 0.404 nan 8.150 nan 0.000 0.459 6 L N 0.025 121.276 121.223 0.047 0.000 1.976 6 L HA -0.189 4.151 4.340 0.000 0.000 0.209 6 L C 2.511 179.429 176.870 0.079 0.000 1.071 6 L CA 2.339 57.223 54.840 0.073 0.000 0.746 6 L CB -0.347 41.753 42.059 0.068 0.000 0.890 6 L HN 0.649 nan 8.230 nan 0.000 0.432 7 I N -3.436 117.166 120.570 0.055 0.000 2.546 7 I HA -0.158 4.012 4.170 0.000 0.000 0.255 7 I C 2.159 178.281 176.117 0.008 0.000 1.163 7 I CA 0.793 62.116 61.300 0.039 0.000 1.457 7 I CB -0.396 37.623 38.000 0.033 0.000 1.092 7 I HN 0.161 nan 8.210 nan 0.000 0.434 8 E N 2.023 122.229 120.200 0.010 0.000 2.015 8 E HA -0.196 4.154 4.350 0.000 0.000 0.191 8 E C 2.138 178.726 176.600 -0.020 0.000 0.991 8 E CA 1.306 57.703 56.400 -0.005 0.000 0.802 8 E CB -0.274 29.427 29.700 0.002 0.000 0.759 8 E HN 0.442 nan 8.360 nan 0.000 0.447 9 K N 0.063 120.461 120.400 -0.003 0.000 2.286 9 K HA -0.132 4.188 4.320 0.000 0.000 0.203 9 K C 1.541 178.093 176.600 -0.081 0.000 1.045 9 K CA 1.170 57.452 56.287 -0.010 0.000 0.935 9 K CB -0.131 32.394 32.500 0.040 0.000 0.737 9 K HN 0.129 nan 8.250 nan 0.000 0.460 10 A N 0.756 123.504 122.820 -0.121 0.000 2.235 10 A HA -0.061 4.259 4.320 0.000 0.000 0.208 10 A C 1.334 178.765 177.584 -0.255 0.000 1.172 10 A CA 0.833 52.675 52.037 -0.324 0.000 0.786 10 A CB -0.030 18.827 19.000 -0.238 0.000 0.804 10 A HN 0.376 nan 8.150 nan 0.000 0.479 11 K N -1.103 119.214 120.400 -0.140 0.000 2.329 11 K HA 0.137 4.457 4.320 0.000 0.000 0.198 11 K C 2.092 178.642 176.600 -0.083 0.000 1.085 11 K CA 0.381 56.608 56.287 -0.100 0.000 0.961 11 K CB 0.062 32.525 32.500 -0.061 0.000 0.971 11 K HN 0.344 nan 8.250 nan 0.000 0.502 12 R N 1.613 122.069 120.500 -0.072 0.000 2.062 12 R HA -0.058 4.282 4.340 0.000 0.000 0.231 12 R C -0.201 176.067 176.300 -0.053 0.000 1.136 12 R CA 1.673 57.742 56.100 -0.052 0.000 0.948 12 R CB -0.328 29.949 30.300 -0.038 0.000 0.845 12 R HN -0.026 nan 8.270 nan 0.000 0.430 13 T N 1.974 116.493 114.554 -0.058 0.000 2.898 13 T HA -0.070 4.280 4.350 0.000 0.000 0.464 13 T C -2.044 172.628 174.700 -0.045 0.000 0.778 13 T CA 0.456 62.532 62.100 -0.040 0.000 2.398 13 T CB -0.294 68.551 68.868 -0.038 0.000 1.647 13 T HN 0.490 nan 8.240 nan 0.000 0.549 14 P HA 0.114 nan 4.420 nan 0.000 0.242 14 P C 0.654 177.877 177.300 -0.128 0.000 1.197 14 P CA 0.809 63.868 63.100 -0.068 0.000 0.765 14 P CB 0.552 32.224 31.700 -0.046 0.000 0.936 15 K N -0.772 119.542 120.400 -0.144 0.000 2.175 15 K HA 0.338 4.658 4.320 0.000 0.000 0.257 15 K C 0.017 176.474 176.600 -0.239 0.000 1.026 15 K CA -1.189 54.887 56.287 -0.351 0.000 0.866 15 K CB 0.074 32.349 32.500 -0.375 0.000 1.474 15 K HN -0.173 nan 8.250 nan 0.000 0.442 16 F N 2.267 122.224 119.950 0.011 0.000 2.613 16 F HA -0.167 4.360 4.527 0.000 0.000 0.373 16 F C 1.865 177.673 175.800 0.014 0.000 1.085 16 F CA 0.377 58.384 58.000 0.012 0.000 1.309 16 F CB -0.106 38.903 39.000 0.014 0.000 0.986 16 F HN 0.483 nan 8.300 nan 0.000 0.592 17 K N 0.253 120.760 120.400 0.178 0.000 2.574 17 K HA -0.022 4.298 4.320 0.000 0.000 0.193 17 K C 0.957 177.625 176.600 0.114 0.000 1.035 17 K CA 1.168 57.517 56.287 0.105 0.000 0.982 17 K CB -0.397 32.145 32.500 0.069 0.000 0.795 17 K HN 0.538 nan 8.250 nan 0.000 0.491 18 V N 0.627 120.633 119.914 0.153 0.000 2.307 18 V HA -0.155 3.965 4.120 0.000 0.000 0.245 18 V C 1.899 178.071 176.094 0.129 0.000 1.045 18 V CA 1.490 63.856 62.300 0.110 0.000 1.024 18 V CB -0.643 31.220 31.823 0.066 0.000 0.651 18 V HN 0.261 nan 8.190 nan 0.000 0.449 19 R N 1.202 121.804 120.500 0.171 0.000 2.357 19 R HA 0.217 4.557 4.340 0.000 0.000 0.202 19 R C 0.993 177.416 176.300 0.205 0.000 1.047 19 R CA 0.600 56.819 56.100 0.198 0.000 1.034 19 R CB -0.834 29.589 30.300 0.206 0.000 0.875 19 R HN 0.538 nan 8.270 nan 0.000 0.473 20 A N 1.264 124.161 122.820 0.128 0.000 2.451 20 A HA 0.297 4.617 4.320 0.000 0.000 0.266 20 A C -0.538 177.123 177.584 0.128 0.000 1.119 20 A CA -0.105 51.964 52.037 0.052 0.000 0.786 20 A CB -0.415 18.603 19.000 0.031 0.000 1.061 20 A HN 0.379 nan 8.150 nan 0.000 0.503 21 Y N 0.313 120.627 120.300 0.024 0.000 2.553 21 Y HA 0.705 5.256 4.550 0.000 0.000 0.347 21 Y C 0.441 176.352 175.900 0.019 0.000 1.019 21 Y CA -0.633 57.479 58.100 0.019 0.000 1.032 21 Y CB 0.408 38.878 38.460 0.017 0.000 1.284 21 Y HN 0.679 nan 8.280 nan 0.000 0.466 22 T N 0.194 114.865 114.554 0.194 0.000 2.640 22 T HA 0.521 4.871 4.350 0.000 0.000 0.316 22 T C -0.330 174.461 174.700 0.151 0.000 1.036 22 T CA -0.268 61.900 62.100 0.112 0.000 1.009 22 T CB 0.951 69.882 68.868 0.105 0.000 1.017 22 T HN 0.967 nan 8.240 nan 0.000 0.530 23 R N -0.736 119.820 120.500 0.094 0.000 2.868 23 R HA 0.325 4.665 4.340 0.000 0.000 0.262 23 R C -0.899 175.448 176.300 0.079 0.000 1.163 23 R CA -0.436 55.723 56.100 0.098 0.000 1.105 23 R CB 0.486 30.818 30.300 0.053 0.000 1.270 23 R HN 1.092 nan 8.270 nan 0.000 0.437 24 C N 4.860 124.211 119.300 0.086 0.000 2.523 24 C HA 0.089 4.549 4.460 0.000 0.000 0.406 24 C C 1.908 176.940 174.990 0.071 0.000 1.449 24 C CA -0.020 59.050 59.018 0.085 0.000 1.588 24 C CB -0.650 27.137 27.740 0.078 0.000 2.514 24 C HN 0.701 nan 8.230 nan 0.000 0.606 25 V N 7.039 126.998 119.914 0.075 0.000 2.343 25 V HA -0.132 3.988 4.120 0.000 0.000 0.247 25 V C 2.503 178.627 176.094 0.051 0.000 1.051 25 V CA 2.067 64.402 62.300 0.058 0.000 1.036 25 V CB -0.762 31.099 31.823 0.063 0.000 0.654 25 V HN 0.881 nan 8.190 nan 0.000 0.451 26 R N -0.181 120.354 120.500 0.057 0.000 2.029 26 R HA -0.085 4.255 4.340 0.000 0.000 0.210 26 R C 2.536 178.862 176.300 0.043 0.000 1.272 26 R CA 1.520 57.648 56.100 0.047 0.000 0.998 26 R CB -0.996 29.333 30.300 0.048 0.000 0.823 26 R HN 0.646 nan 8.270 nan 0.000 0.481 27 C N -0.239 119.087 119.300 0.044 0.000 2.398 27 C HA 0.038 4.498 4.460 0.000 0.000 0.282 27 C C 1.702 176.717 174.990 0.041 0.000 1.275 27 C CA 0.215 59.257 59.018 0.039 0.000 1.797 27 C CB -1.555 26.209 27.740 0.040 0.000 1.991 27 C HN 0.876 nan 8.230 nan 0.000 0.505 28 G N 0.250 109.080 108.800 0.049 0.000 2.143 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 28 G C 0.151 175.089 174.900 0.063 0.000 0.991 28 G CA 0.417 45.549 45.100 0.055 0.000 0.689 28 G HN 0.959 nan 8.290 nan 0.000 0.522 29 R N 0.115 120.650 120.500 0.059 0.000 2.756 29 R HA 0.559 4.899 4.340 0.000 0.000 0.264 29 R C 1.621 177.965 176.300 0.073 0.000 1.026 29 R CA 1.384 57.516 56.100 0.054 0.000 1.121 29 R CB 0.392 30.719 30.300 0.045 0.000 0.999 29 R HN 0.591 nan 8.270 nan 0.000 0.449 30 A N 4.302 127.158 122.820 0.060 0.000 1.973 30 A HA 0.140 4.460 4.320 0.000 0.000 0.210 30 A C 0.073 177.679 177.584 0.037 0.000 1.200 30 A CA 0.469 52.549 52.037 0.073 0.000 0.707 30 A CB -0.051 18.958 19.000 0.015 0.000 0.862 30 A HN 0.709 nan 8.150 nan 0.000 0.461 31 R N -1.745 118.758 120.500 0.005 0.000 2.674 31 R HA 0.683 5.023 4.340 0.000 0.000 0.266 31 R C -0.045 176.235 176.300 -0.032 0.000 1.016 31 R CA -0.059 56.029 56.100 -0.019 0.000 1.062 31 R CB 0.484 30.766 30.300 -0.030 0.000 1.142 31 R HN 0.009 nan 8.270 nan 0.000 0.517 32 S N -1.066 114.587 115.700 -0.079 0.000 3.641 32 S HA -0.109 4.361 4.470 0.000 0.000 0.346 32 S C -0.390 174.096 174.600 -0.191 0.000 1.074 32 S CA 0.701 58.812 58.200 -0.150 0.000 1.026 32 S CB -1.049 62.107 63.200 -0.073 0.000 0.908 32 S HN 0.428 nan 8.310 nan 0.000 0.479 33 V N 2.272 122.096 119.914 -0.150 0.000 2.350 33 V HA 0.385 4.505 4.120 0.000 0.000 0.276 33 V C 0.055 176.097 176.094 -0.087 0.000 1.028 33 V CA -0.598 61.673 62.300 -0.049 0.000 0.860 33 V CB 0.686 32.536 31.823 0.046 0.000 0.990 33 V HN 0.413 nan 8.190 nan 0.000 0.453 34 Y N 4.623 125.010 120.300 0.144 0.000 2.377 34 Y HA 0.269 4.819 4.550 0.000 0.000 0.330 34 Y C 1.691 177.717 175.900 0.211 0.000 1.108 34 Y CA -0.297 57.921 58.100 0.197 0.000 1.308 34 Y CB 0.676 39.307 38.460 0.286 0.000 1.216 34 Y HN 0.530 nan 8.280 nan 0.000 0.518 35 R N 1.705 122.389 120.500 0.306 0.000 2.096 35 R HA -0.189 4.151 4.340 0.000 0.000 0.235 35 R C 1.710 178.137 176.300 0.211 0.000 1.127 35 R CA 1.469 57.691 56.100 0.205 0.000 0.968 35 R CB -0.400 29.987 30.300 0.145 0.000 0.861 35 R HN 0.695 nan 8.270 nan 0.000 0.440 36 F N 0.955 120.988 119.950 0.138 0.000 2.075 36 F HA -0.172 4.355 4.527 0.000 0.000 0.297 36 F C 1.587 177.302 175.800 -0.142 0.000 1.113 36 F CA 1.595 59.568 58.000 -0.045 0.000 1.218 36 F CB -0.160 38.768 39.000 -0.119 0.000 0.984 36 F HN -0.165 nan 8.300 nan 0.000 0.472 37 F N 0.044 120.225 119.950 0.385 0.000 2.754 37 F HA 0.267 4.794 4.527 0.000 0.000 0.297 37 F C 1.922 177.803 175.800 0.134 0.000 1.122 37 F CA 0.588 58.732 58.000 0.241 0.000 1.400 37 F CB -0.540 38.600 39.000 0.233 0.000 1.117 37 F HN 0.111 nan 8.300 nan 0.000 0.587 38 G N 1.615 110.588 108.800 0.288 0.000 2.225 38 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 38 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 38 G C -0.157 174.862 174.900 0.199 0.000 1.024 38 G CA 0.260 45.471 45.100 0.186 0.000 0.784 38 G HN 0.329 nan 8.290 nan 0.000 0.507 39 L N -0.844 120.544 121.223 0.275 0.000 2.371 39 L HA 0.584 4.924 4.340 0.000 0.000 0.262 39 L C 1.467 178.475 176.870 0.230 0.000 1.006 39 L CA -1.125 53.844 54.840 0.216 0.000 0.818 39 L CB 1.942 44.119 42.059 0.197 0.000 1.354 39 L HN 0.462 nan 8.230 nan 0.000 0.415 40 C N 0.074 119.466 119.300 0.153 0.000 2.639 40 C HA 0.236 4.696 4.460 0.000 0.000 0.360 40 C C 1.998 177.101 174.990 0.188 0.000 1.351 40 C CA -0.428 58.671 59.018 0.134 0.000 2.408 40 C CB 0.475 28.264 27.740 0.081 0.000 2.517 40 C HN 1.053 nan 8.230 nan 0.000 0.696 41 R N 0.914 121.529 120.500 0.193 0.000 2.075 41 R HA -0.079 4.261 4.340 0.000 0.000 0.232 41 R C 1.598 177.967 176.300 0.116 0.000 1.126 41 R CA 1.533 57.793 56.100 0.266 0.000 0.963 41 R CB -0.412 30.029 30.300 0.234 0.000 0.858 41 R HN 0.682 nan 8.270 nan 0.000 0.435 42 I N 2.649 123.265 120.570 0.078 0.000 2.133 42 I HA -0.252 3.918 4.170 0.000 0.000 0.238 42 I C 3.030 179.166 176.117 0.032 0.000 1.074 42 I CA 0.941 62.268 61.300 0.045 0.000 1.342 42 I CB -1.483 36.537 38.000 0.034 0.000 1.053 42 I HN 0.514 nan 8.210 nan 0.000 0.404 43 C N 1.582 120.903 119.300 0.035 0.000 2.401 43 C HA -0.159 4.301 4.460 0.000 0.000 0.276 43 C C 2.786 177.778 174.990 0.003 0.000 1.233 43 C CA 0.744 59.777 59.018 0.025 0.000 1.753 43 C CB -1.924 25.839 27.740 0.037 0.000 2.029 43 C HN 0.601 nan 8.230 nan 0.000 0.478 44 L N 1.654 122.859 121.223 -0.029 0.000 2.093 44 L HA 0.023 4.363 4.340 0.000 0.000 0.208 44 L C 2.753 179.557 176.870 -0.110 0.000 1.085 44 L CA 2.313 57.069 54.840 -0.140 0.000 0.755 44 L CB -1.247 40.621 42.059 -0.318 0.000 0.904 44 L HN 0.408 nan 8.230 nan 0.000 0.435 45 R N 0.236 120.716 120.500 -0.033 0.000 2.105 45 R HA -0.211 4.129 4.340 0.000 0.000 0.239 45 R C 2.057 178.473 176.300 0.194 0.000 1.135 45 R CA 2.099 58.240 56.100 0.068 0.000 0.967 45 R CB -0.286 30.066 30.300 0.086 0.000 0.861 45 R HN 0.665 nan 8.270 nan 0.000 0.442 46 E N 0.449 120.700 120.200 0.084 0.000 2.046 46 E HA -0.156 4.194 4.350 0.000 0.000 0.190 46 E C 2.159 178.806 176.600 0.079 0.000 0.982 46 E CA 1.374 57.815 56.400 0.069 0.000 0.800 46 E CB -0.117 29.595 29.700 0.020 0.000 0.756 46 E HN 0.338 nan 8.360 nan 0.000 0.449 47 L N 0.863 122.106 121.223 0.034 0.000 2.046 47 L HA -0.159 4.181 4.340 0.000 0.000 0.208 47 L C 2.655 179.532 176.870 0.013 0.000 1.077 47 L CA 0.984 55.837 54.840 0.022 0.000 0.747 47 L CB -0.583 41.480 42.059 0.005 0.000 0.896 47 L HN 0.151 nan 8.230 nan 0.000 0.432 48 A N -0.685 122.114 122.820 -0.036 0.000 1.908 48 A HA -0.255 4.065 4.320 0.000 0.000 0.218 48 A C 2.164 179.695 177.584 -0.089 0.000 1.181 48 A CA 1.646 53.627 52.037 -0.092 0.000 0.627 48 A CB -0.890 18.002 19.000 -0.181 0.000 0.818 48 A HN 0.453 nan 8.150 nan 0.000 0.445 49 H N -0.448 118.601 119.070 -0.034 0.000 2.389 49 H HA -0.032 4.524 4.556 0.000 0.000 0.299 49 H C 1.507 176.829 175.328 -0.011 0.000 1.081 49 H CA 1.459 57.495 56.048 -0.021 0.000 1.345 49 H CB 0.009 29.759 29.762 -0.020 0.000 1.393 49 H HN 0.321 nan 8.280 nan 0.000 0.520 50 K N 0.137 120.605 120.400 0.112 0.000 2.442 50 K HA -0.053 4.267 4.320 0.000 0.000 0.198 50 K C 1.416 178.041 176.600 0.041 0.000 1.042 50 K CA 0.730 57.056 56.287 0.064 0.000 0.958 50 K CB -0.135 32.395 32.500 0.050 0.000 0.766 50 K HN 0.569 nan 8.250 nan 0.000 0.474 51 G N 1.330 110.147 108.800 0.028 0.000 2.184 51 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 51 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 51 G C 0.521 175.439 174.900 0.030 0.000 0.975 51 G CA 0.503 45.614 45.100 0.019 0.000 0.642 51 G HN 0.475 nan 8.290 nan 0.000 0.536 52 Q N -0.312 119.511 119.800 0.037 0.000 2.344 52 Q HA 0.390 4.730 4.340 0.000 0.000 0.212 52 Q C 0.329 176.372 176.000 0.071 0.000 0.943 52 Q CA 0.386 56.218 55.803 0.048 0.000 0.955 52 Q CB 0.071 28.837 28.738 0.046 0.000 1.000 52 Q HN 0.550 nan 8.270 nan 0.000 0.488 53 L N 1.514 122.783 121.223 0.076 0.000 2.415 53 L HA 0.395 4.735 4.340 0.000 0.000 0.268 53 L C -2.448 174.495 176.870 0.122 0.000 0.984 53 L CA -2.225 52.697 54.840 0.136 0.000 0.853 53 L CB 1.814 43.960 42.059 0.145 0.000 1.215 53 L HN -0.139 nan 8.230 nan 0.000 0.419 54 P HA 0.038 nan 4.420 nan 0.000 0.261 54 P C 0.966 178.318 177.300 0.088 0.000 1.183 54 P CA 0.980 64.132 63.100 0.086 0.000 0.761 54 P CB 0.882 32.630 31.700 0.080 0.000 0.785 55 G N 2.180 111.013 108.800 0.055 0.000 2.674 55 G HA2 -0.326 3.634 3.960 0.000 0.000 0.236 55 G HA3 -0.326 3.634 3.960 0.000 0.000 0.236 55 G C 0.320 175.241 174.900 0.034 0.000 1.178 55 G CA 0.221 45.345 45.100 0.039 0.000 0.721 55 G HN 0.579 nan 8.290 nan 0.000 0.515 56 V N 2.556 122.508 119.914 0.064 0.000 2.583 56 V HA 0.337 4.458 4.120 0.000 0.000 0.302 56 V C 0.838 176.925 176.094 -0.010 0.000 1.033 56 V CA 1.620 63.944 62.300 0.040 0.000 1.194 56 V CB 0.651 32.519 31.823 0.074 0.000 0.879 56 V HN 0.781 nan 8.190 nan 0.000 0.482 57 R N 4.206 124.687 120.500 -0.031 0.000 2.710 57 R HA 0.328 4.668 4.340 0.000 0.000 0.270 57 R C -0.716 175.555 176.300 -0.047 0.000 1.021 57 R CA -1.108 54.969 56.100 -0.039 0.000 0.889 57 R CB 1.220 31.510 30.300 -0.016 0.000 1.243 57 R HN 0.457 nan 8.270 nan 0.000 0.464 58 K N 2.106 122.471 120.400 -0.059 0.000 2.402 58 K HA 0.116 4.436 4.320 0.000 0.000 0.279 58 K C -0.858 175.744 176.600 0.004 0.000 1.082 58 K CA 0.364 56.619 56.287 -0.053 0.000 1.080 58 K CB 0.361 32.824 32.500 -0.061 0.000 0.899 58 K HN 0.620 nan 8.250 nan 0.000 0.469 59 A N 3.272 126.115 122.820 0.038 0.000 2.316 59 A HA 0.524 4.844 4.320 0.000 0.000 0.284 59 A C -0.447 177.221 177.584 0.140 0.000 1.115 59 A CA -0.239 51.882 52.037 0.141 0.000 0.812 59 A CB 0.399 19.542 19.000 0.239 0.000 1.064 59 A HN 0.772 nan 8.150 nan 0.000 0.489 60 S N 0.367 116.207 115.700 0.234 0.000 2.570 60 S HA 0.627 5.098 4.470 0.000 0.000 0.286 60 S C -0.991 173.762 174.600 0.254 0.000 1.143 60 S CA -0.485 57.771 58.200 0.093 0.000 0.921 60 S CB -0.272 62.931 63.200 0.004 0.000 1.108 60 S HN 1.963 nan 8.310 nan 0.000 0.456 61 W N 0.000 121.293 121.300 -0.012 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 61 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535