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 3knn_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 0.000 177.602 177.584 0.031 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 R N 0.165 120.682 120.500 0.029 0.000 2.335 3 R HA 0.113 4.453 4.340 0.000 0.000 0.223 3 R C 0.959 177.281 176.300 0.037 0.000 0.940 3 R CA 0.801 56.922 56.100 0.035 0.000 1.086 3 R CB 0.065 30.382 30.300 0.028 0.000 1.073 3 R HN 0.462 nan 8.270 nan 0.000 0.504 4 K N -0.220 120.201 120.400 0.035 0.000 2.344 4 K HA 0.289 4.609 4.320 0.000 0.000 0.229 4 K C 1.502 178.124 176.600 0.037 0.000 1.112 4 K CA 1.151 57.457 56.287 0.032 0.000 0.850 4 K CB -0.459 32.055 32.500 0.024 0.000 1.311 4 K HN -0.000 nan 8.250 nan 0.000 0.448 5 A N 1.149 123.990 122.820 0.035 0.000 2.076 5 A HA -0.069 4.251 4.320 0.000 0.000 0.220 5 A C 1.820 179.438 177.584 0.057 0.000 1.160 5 A CA 1.417 53.477 52.037 0.038 0.000 0.653 5 A CB -0.804 18.217 19.000 0.035 0.000 0.801 5 A HN 0.316 nan 8.150 nan 0.000 0.455 6 L N -0.410 120.856 121.223 0.071 0.000 2.599 6 L HA 0.081 4.421 4.340 0.000 0.000 0.230 6 L C 2.025 178.982 176.870 0.145 0.000 1.141 6 L CA 0.462 55.372 54.840 0.117 0.000 0.877 6 L CB -0.245 41.873 42.059 0.098 0.000 1.009 6 L HN 0.705 nan 8.230 nan 0.000 0.447 7 I N -4.906 115.717 120.570 0.089 0.000 3.718 7 I HA 0.098 4.268 4.170 0.000 0.000 0.297 7 I C 2.211 178.345 176.117 0.028 0.000 1.220 7 I CA 0.303 61.647 61.300 0.074 0.000 1.381 7 I CB 0.065 38.099 38.000 0.056 0.000 1.238 7 I HN -0.096 nan 8.210 nan 0.000 0.448 8 E N 2.394 122.608 120.200 0.024 0.000 2.007 8 E HA -0.254 4.096 4.350 0.000 0.000 0.194 8 E C 2.164 178.755 176.600 -0.016 0.000 0.999 8 E CA 1.913 58.315 56.400 0.003 0.000 0.811 8 E CB -0.216 29.489 29.700 0.010 0.000 0.762 8 E HN 0.424 nan 8.360 nan 0.000 0.450 9 K N -0.356 120.045 120.400 0.002 0.000 2.362 9 K HA -0.150 4.170 4.320 0.000 0.000 0.202 9 K C 1.530 178.074 176.600 -0.093 0.000 1.045 9 K CA 1.103 57.385 56.287 -0.009 0.000 0.936 9 K CB -0.201 32.326 32.500 0.045 0.000 0.747 9 K HN 0.188 nan 8.250 nan 0.000 0.467 10 A N 0.506 123.248 122.820 -0.130 0.000 2.206 10 A HA -0.049 4.272 4.320 0.000 0.000 0.211 10 A C 1.461 178.872 177.584 -0.289 0.000 1.158 10 A CA 0.822 52.633 52.037 -0.377 0.000 0.761 10 A CB -0.000 18.885 19.000 -0.191 0.000 0.801 10 A HN 0.302 nan 8.150 nan 0.000 0.473 11 K N -0.592 119.718 120.400 -0.151 0.000 2.216 11 K HA 0.099 4.419 4.320 0.000 0.000 0.207 11 K C 0.217 176.762 176.600 -0.093 0.000 1.041 11 K CA 0.053 56.277 56.287 -0.105 0.000 0.966 11 K CB 0.072 32.536 32.500 -0.059 0.000 0.955 11 K HN 0.159 nan 8.250 nan 0.000 0.468 12 R N 2.507 122.963 120.500 -0.073 0.000 2.842 12 R HA -0.011 4.329 4.340 0.000 0.000 0.260 12 R C 0.723 176.986 176.300 -0.061 0.000 1.495 12 R CA 0.191 56.258 56.100 -0.055 0.000 1.024 12 R CB -0.730 29.548 30.300 -0.036 0.000 1.147 12 R HN 0.196 nan 8.270 nan 0.000 0.553 13 T N 1.967 116.482 114.554 -0.065 0.000 2.720 13 T HA -0.113 4.237 4.350 0.000 0.000 0.268 13 T C -0.672 174.001 174.700 -0.045 0.000 1.037 13 T CA 0.876 62.942 62.100 -0.057 0.000 1.144 13 T CB -0.591 68.247 68.868 -0.050 0.000 0.864 13 T HN 0.383 nan 8.240 nan 0.000 0.444 14 P HA -0.219 nan 4.420 nan 0.000 0.239 14 P C 0.469 177.695 177.300 -0.123 0.000 1.080 14 P CA 1.650 64.704 63.100 -0.075 0.000 1.012 14 P CB -0.052 31.613 31.700 -0.060 0.000 0.725 15 K N -0.671 119.672 120.400 -0.095 0.000 2.205 15 K HA 0.188 4.508 4.320 0.000 0.000 0.279 15 K C 0.169 176.726 176.600 -0.072 0.000 1.027 15 K CA -0.715 55.468 56.287 -0.174 0.000 0.932 15 K CB -0.168 32.365 32.500 0.056 0.000 1.032 15 K HN 0.004 nan 8.250 nan 0.000 0.466 16 F N 1.338 121.293 119.950 0.008 0.000 1.826 16 F HA -0.319 4.208 4.527 0.000 0.000 0.439 16 F C 1.730 177.537 175.800 0.011 0.000 0.710 16 F CA 0.826 58.832 58.000 0.011 0.000 0.923 16 F CB -0.452 38.559 39.000 0.017 0.000 0.780 16 F HN 0.603 nan 8.300 nan 0.000 0.547 17 K N 1.098 121.575 120.400 0.128 0.000 2.442 17 K HA -0.141 4.179 4.320 0.000 0.000 0.200 17 K C 1.311 177.967 176.600 0.094 0.000 1.045 17 K CA 1.827 58.161 56.287 0.079 0.000 0.937 17 K CB -0.313 32.218 32.500 0.051 0.000 0.757 17 K HN 0.648 nan 8.250 nan 0.000 0.474 18 V N -2.141 117.853 119.914 0.132 0.000 2.992 18 V HA 0.091 4.212 4.120 0.000 0.000 0.250 18 V C 1.956 178.128 176.094 0.131 0.000 1.090 18 V CA 0.311 62.676 62.300 0.109 0.000 1.101 18 V CB -0.532 31.342 31.823 0.086 0.000 0.743 18 V HN 0.152 nan 8.190 nan 0.000 0.468 19 R N 1.483 122.082 120.500 0.165 0.000 2.377 19 R HA 0.252 4.592 4.340 0.000 0.000 0.207 19 R C 1.057 177.480 176.300 0.204 0.000 1.075 19 R CA 0.646 56.866 56.100 0.199 0.000 1.035 19 R CB -0.361 30.066 30.300 0.213 0.000 0.857 19 R HN 0.635 nan 8.270 nan 0.000 0.475 20 A N 1.309 124.195 122.820 0.110 0.000 2.454 20 A HA 0.245 4.565 4.320 0.000 0.000 0.260 20 A C -0.542 177.101 177.584 0.099 0.000 1.106 20 A CA -0.095 51.945 52.037 0.006 0.000 0.780 20 A CB -0.104 18.897 19.000 0.002 0.000 1.044 20 A HN 0.325 nan 8.150 nan 0.000 0.498 21 Y N 0.022 120.342 120.300 0.032 0.000 2.524 21 Y HA 0.664 5.214 4.550 0.000 0.000 0.347 21 Y C 0.568 176.488 175.900 0.032 0.000 1.005 21 Y CA -0.713 57.405 58.100 0.030 0.000 1.025 21 Y CB 0.244 38.721 38.460 0.028 0.000 1.275 21 Y HN 0.721 nan 8.280 nan 0.000 0.460 22 T N 0.068 114.759 114.554 0.228 0.000 2.595 22 T HA 0.403 4.753 4.350 0.000 0.000 0.339 22 T C -0.248 174.571 174.700 0.198 0.000 1.059 22 T CA -0.096 62.099 62.100 0.158 0.000 1.035 22 T CB 0.535 69.484 68.868 0.134 0.000 1.003 22 T HN 0.962 nan 8.240 nan 0.000 0.540 23 R N -1.118 119.467 120.500 0.141 0.000 4.828 23 R HA 0.243 4.583 4.340 0.000 0.000 0.253 23 R C -0.726 175.634 176.300 0.100 0.000 1.005 23 R CA -0.308 55.871 56.100 0.132 0.000 1.405 23 R CB -0.173 30.202 30.300 0.125 0.000 1.224 23 R HN 1.120 nan 8.270 nan 0.000 0.617 24 C N 4.147 123.505 119.300 0.097 0.000 2.608 24 C HA 0.080 4.540 4.460 0.000 0.000 0.407 24 C C 1.990 177.019 174.990 0.066 0.000 1.322 24 C CA 0.236 59.304 59.018 0.083 0.000 1.778 24 C CB -0.271 27.508 27.740 0.065 0.000 2.654 24 C HN 0.613 nan 8.230 nan 0.000 0.622 25 V N 6.709 126.659 119.914 0.061 0.000 2.255 25 V HA -0.161 3.959 4.120 0.000 0.000 0.243 25 V C 2.479 178.594 176.094 0.034 0.000 1.038 25 V CA 2.492 64.820 62.300 0.046 0.000 1.008 25 V CB -0.908 30.943 31.823 0.048 0.000 0.645 25 V HN 0.983 nan 8.190 nan 0.000 0.449 26 R N 1.565 122.083 120.500 0.030 0.000 2.062 26 R HA -0.103 4.237 4.340 0.000 0.000 0.229 26 R C 2.062 178.375 176.300 0.021 0.000 1.128 26 R CA 1.795 57.907 56.100 0.021 0.000 0.960 26 R CB -1.166 29.142 30.300 0.013 0.000 0.855 26 R HN 0.630 nan 8.270 nan 0.000 0.432 27 C N 0.183 119.498 119.300 0.024 0.000 2.589 27 C HA 0.576 5.036 4.460 0.000 0.000 0.307 27 C C 1.347 176.359 174.990 0.036 0.000 1.328 27 C CA -0.773 58.260 59.018 0.026 0.000 1.742 27 C CB -0.801 26.951 27.740 0.020 0.000 2.037 27 C HN 0.719 nan 8.230 nan 0.000 0.592 28 G N 1.959 110.785 108.800 0.044 0.000 2.473 28 G HA2 -0.346 3.614 3.960 0.000 0.000 0.307 28 G HA3 -0.346 3.614 3.960 0.000 0.000 0.307 28 G C 0.412 175.352 174.900 0.067 0.000 0.937 28 G CA 0.799 45.934 45.100 0.058 0.000 0.947 28 G HN 0.814 nan 8.290 nan 0.000 0.513 29 R N 0.302 120.840 120.500 0.064 0.000 3.247 29 R HA 0.570 4.910 4.340 0.000 0.000 0.212 29 R C 1.910 178.257 176.300 0.079 0.000 1.604 29 R CA 0.820 56.958 56.100 0.063 0.000 1.279 29 R CB -0.698 29.634 30.300 0.054 0.000 1.277 29 R HN 0.487 nan 8.270 nan 0.000 0.669 30 A N 3.312 126.182 122.820 0.084 0.000 1.900 30 A HA -0.274 4.046 4.320 0.000 0.000 0.225 30 A C 1.077 178.704 177.584 0.071 0.000 1.414 30 A CA 1.514 53.606 52.037 0.092 0.000 0.702 30 A CB -0.458 18.567 19.000 0.041 0.000 0.845 30 A HN 0.651 nan 8.150 nan 0.000 0.478 31 R N -0.924 119.603 120.500 0.045 0.000 2.679 31 R HA 0.298 4.638 4.340 0.000 0.000 0.269 31 R C 0.797 177.140 176.300 0.071 0.000 1.076 31 R CA 0.646 56.772 56.100 0.043 0.000 1.160 31 R CB 0.300 30.614 30.300 0.025 0.000 1.054 31 R HN 0.578 nan 8.270 nan 0.000 0.507 32 S N 0.211 115.954 115.700 0.072 0.000 3.378 32 S HA -0.131 4.339 4.470 0.000 0.000 0.365 32 S C -0.380 174.344 174.600 0.206 0.000 0.951 32 S CA 0.373 58.642 58.200 0.114 0.000 1.274 32 S CB -1.021 62.253 63.200 0.124 0.000 0.915 32 S HN 0.433 nan 8.310 nan 0.000 0.513 33 V N 1.781 121.807 119.914 0.187 0.000 2.334 33 V HA 0.647 4.767 4.120 0.000 0.000 0.281 33 V C 0.029 176.307 176.094 0.306 0.000 1.016 33 V CA -1.251 61.203 62.300 0.257 0.000 0.832 33 V CB 0.454 32.382 31.823 0.175 0.000 0.999 33 V HN 0.316 nan 8.190 nan 0.000 0.439 34 Y N 4.796 125.173 120.300 0.129 0.000 2.526 34 Y HA 0.293 4.843 4.550 0.000 0.000 0.330 34 Y C 1.794 177.822 175.900 0.214 0.000 1.156 34 Y CA -0.229 57.984 58.100 0.190 0.000 1.419 34 Y CB 0.837 39.466 38.460 0.282 0.000 1.250 34 Y HN 0.785 nan 8.280 nan 0.000 0.540 35 R N 1.455 122.125 120.500 0.283 0.000 2.093 35 R HA -0.106 4.234 4.340 0.000 0.000 0.224 35 R C 1.796 178.231 176.300 0.225 0.000 1.101 35 R CA 1.077 57.300 56.100 0.206 0.000 0.979 35 R CB -0.778 29.595 30.300 0.122 0.000 0.877 35 R HN 0.570 nan 8.270 nan 0.000 0.441 36 F N 1.343 121.335 119.950 0.070 0.000 2.154 36 F HA -0.141 4.386 4.527 0.000 0.000 0.301 36 F C 1.170 176.848 175.800 -0.204 0.000 1.087 36 F CA 1.400 59.334 58.000 -0.110 0.000 1.274 36 F CB -0.010 38.867 39.000 -0.206 0.000 1.009 36 F HN -0.068 nan 8.300 nan 0.000 0.485 37 F N -0.663 119.524 119.950 0.396 0.000 2.315 37 F HA 0.330 4.857 4.527 0.000 0.000 0.284 37 F C 2.190 178.058 175.800 0.114 0.000 1.049 37 F CA 0.949 59.088 58.000 0.231 0.000 1.323 37 F CB -0.674 38.452 39.000 0.210 0.000 1.113 37 F HN -0.038 nan 8.300 nan 0.000 0.544 38 G N 0.782 109.788 108.800 0.344 0.000 2.148 38 G HA2 -0.194 3.766 3.960 0.000 0.000 0.203 38 G HA3 -0.194 3.766 3.960 0.000 0.000 0.203 38 G C -0.309 174.694 174.900 0.171 0.000 0.993 38 G CA -0.157 45.064 45.100 0.202 0.000 0.661 38 G HN 0.229 nan 8.290 nan 0.000 0.518 39 L N 0.649 121.986 121.223 0.189 0.000 2.362 39 L HA 0.616 4.956 4.340 0.000 0.000 0.271 39 L C 1.461 178.373 176.870 0.071 0.000 1.002 39 L CA -1.214 53.678 54.840 0.087 0.000 0.818 39 L CB 1.766 43.831 42.059 0.010 0.000 1.298 39 L HN 0.437 nan 8.230 nan 0.000 0.420 40 C N 0.421 119.754 119.300 0.055 0.000 2.657 40 C HA 0.165 4.625 4.460 0.000 0.000 0.420 40 C C 2.066 177.040 174.990 -0.027 0.000 1.323 40 C CA -0.558 58.501 59.018 0.067 0.000 1.894 40 C CB 0.082 27.853 27.740 0.050 0.000 2.681 40 C HN 1.087 nan 8.230 nan 0.000 0.613 41 R N 2.546 123.054 120.500 0.013 0.000 2.165 41 R HA -0.233 4.107 4.340 0.000 0.000 0.254 41 R C 1.493 177.705 176.300 -0.147 0.000 1.153 41 R CA 2.685 58.706 56.100 -0.131 0.000 0.971 41 R CB -0.793 29.545 30.300 0.063 0.000 0.878 41 R HN 0.840 nan 8.270 nan 0.000 0.449 42 I N 1.046 121.577 120.570 -0.064 0.000 2.090 42 I HA -0.339 3.831 4.170 0.000 0.000 0.236 42 I C 2.657 178.717 176.117 -0.095 0.000 1.064 42 I CA 1.564 62.828 61.300 -0.059 0.000 1.324 42 I CB -0.880 37.108 38.000 -0.021 0.000 1.044 42 I HN 0.293 nan 8.210 nan 0.000 0.399 43 C N 1.457 120.708 119.300 -0.082 0.000 2.363 43 C HA -0.187 4.273 4.460 0.000 0.000 0.274 43 C C 2.677 177.571 174.990 -0.160 0.000 1.183 43 C CA 1.311 60.275 59.018 -0.090 0.000 1.771 43 C CB -1.463 26.244 27.740 -0.056 0.000 2.059 43 C HN 0.641 nan 8.230 nan 0.000 0.455 44 L N 0.989 122.064 121.223 -0.246 0.000 2.622 44 L HA 0.113 4.453 4.340 0.000 0.000 0.233 44 L C 2.131 178.761 176.870 -0.400 0.000 1.156 44 L CA 1.540 56.150 54.840 -0.383 0.000 0.866 44 L CB -0.998 40.684 42.059 -0.628 0.000 0.980 44 L HN 0.303 nan 8.230 nan 0.000 0.448 45 R N -0.055 120.259 120.500 -0.310 0.000 2.140 45 R HA 0.014 4.354 4.340 0.000 0.000 0.213 45 R C 1.751 177.794 176.300 -0.427 0.000 1.059 45 R CA 0.973 56.884 56.100 -0.316 0.000 1.000 45 R CB 0.049 30.262 30.300 -0.144 0.000 0.910 45 R HN 0.556 nan 8.270 nan 0.000 0.455 46 E N 0.750 120.803 120.200 -0.245 0.000 2.030 46 E HA -0.082 4.268 4.350 0.000 0.000 0.189 46 E C 2.034 178.513 176.600 -0.201 0.000 0.974 46 E CA 0.995 57.303 56.400 -0.154 0.000 0.807 46 E CB -0.083 29.584 29.700 -0.056 0.000 0.771 46 E HN 0.217 nan 8.360 nan 0.000 0.451 47 L N 1.123 122.240 121.223 -0.176 0.000 2.137 47 L HA -0.279 4.061 4.340 0.000 0.000 0.213 47 L C 2.596 179.365 176.870 -0.168 0.000 1.085 47 L CA 1.059 55.818 54.840 -0.135 0.000 0.760 47 L CB -0.697 41.291 42.059 -0.118 0.000 0.893 47 L HN 0.191 nan 8.230 nan 0.000 0.434 48 A N -0.368 122.270 122.820 -0.304 0.000 1.883 48 A HA -0.224 4.096 4.320 0.000 0.000 0.217 48 A C 1.980 179.446 177.584 -0.197 0.000 1.186 48 A CA 1.661 53.520 52.037 -0.298 0.000 0.624 48 A CB -0.743 17.999 19.000 -0.429 0.000 0.822 48 A HN 0.506 nan 8.150 nan 0.000 0.444 49 H N -0.208 118.839 119.070 -0.038 0.000 2.555 49 H HA 0.089 4.645 4.556 0.000 0.000 0.269 49 H C 1.546 176.865 175.328 -0.016 0.000 0.988 49 H CA 1.171 57.206 56.048 -0.023 0.000 1.178 49 H CB -0.073 29.674 29.762 -0.025 0.000 1.373 49 H HN 0.605 nan 8.280 nan 0.000 0.588 50 K N 0.010 120.434 120.400 0.040 0.000 2.128 50 K HA 0.134 4.454 4.320 0.000 0.000 0.202 50 K C 0.982 177.594 176.600 0.019 0.000 1.050 50 K CA 0.724 57.027 56.287 0.026 0.000 0.966 50 K CB 0.659 33.159 32.500 0.000 0.000 0.759 50 K HN 0.302 nan 8.250 nan 0.000 0.454 51 G N 1.927 110.731 108.800 0.006 0.000 2.309 51 G HA2 -0.194 3.766 3.960 0.000 0.000 0.183 51 G HA3 -0.194 3.766 3.960 0.000 0.000 0.183 51 G C -0.088 174.821 174.900 0.015 0.000 1.063 51 G CA -0.316 44.794 45.100 0.015 0.000 0.768 51 G HN 0.285 nan 8.290 nan 0.000 0.490 52 Q N -0.678 119.125 119.800 0.006 0.000 2.157 52 Q HA 0.438 4.778 4.340 0.000 0.000 0.229 52 Q C 0.265 176.288 176.000 0.039 0.000 0.827 52 Q CA 0.069 55.883 55.803 0.018 0.000 1.055 52 Q CB 0.840 29.582 28.738 0.006 0.000 1.157 52 Q HN 0.539 nan 8.270 nan 0.000 0.482 53 L N 1.618 122.869 121.223 0.048 0.000 2.442 53 L HA 0.440 4.780 4.340 0.000 0.000 0.261 53 L C -2.502 174.438 176.870 0.117 0.000 1.000 53 L CA -2.039 52.869 54.840 0.113 0.000 0.882 53 L CB 1.369 43.465 42.059 0.062 0.000 1.207 53 L HN -0.158 nan 8.230 nan 0.000 0.443 54 P HA -0.023 nan 4.420 nan 0.000 0.261 54 P C 1.117 178.481 177.300 0.106 0.000 1.173 54 P CA 0.779 63.936 63.100 0.095 0.000 0.760 54 P CB 0.680 32.431 31.700 0.085 0.000 0.783 55 G N 2.249 111.095 108.800 0.077 0.000 2.219 55 G HA2 -0.302 3.658 3.960 0.000 0.000 0.271 55 G HA3 -0.302 3.658 3.960 0.000 0.000 0.271 55 G C 0.367 175.317 174.900 0.083 0.000 0.991 55 G CA 0.282 45.426 45.100 0.072 0.000 0.685 55 G HN 0.525 nan 8.290 nan 0.000 0.531 56 V N 1.953 121.927 119.914 0.100 0.000 2.055 56 V HA 0.223 4.343 4.120 0.000 0.000 0.248 56 V C 1.402 177.530 176.094 0.057 0.000 1.476 56 V CA 0.142 62.501 62.300 0.098 0.000 1.417 56 V CB -0.188 31.705 31.823 0.117 0.000 1.465 56 V HN 0.541 nan 8.190 nan 0.000 0.502 57 R N 2.187 122.723 120.500 0.061 0.000 2.738 57 R HA 0.201 4.541 4.340 0.000 0.000 0.275 57 R C 0.589 176.931 176.300 0.070 0.000 1.121 57 R CA -0.700 55.437 56.100 0.061 0.000 1.207 57 R CB 0.395 30.733 30.300 0.062 0.000 1.141 57 R HN 0.266 nan 8.270 nan 0.000 0.571 58 K N 1.831 122.278 120.400 0.078 0.000 2.220 58 K HA 0.127 4.447 4.320 0.000 0.000 0.283 58 K C -0.714 175.952 176.600 0.110 0.000 1.098 58 K CA 0.071 56.412 56.287 0.090 0.000 0.928 58 K CB 0.390 32.936 32.500 0.077 0.000 1.214 58 K HN 0.651 nan 8.250 nan 0.000 0.442 59 A N 2.536 125.447 122.820 0.151 0.000 2.577 59 A HA 0.108 4.428 4.320 0.000 0.000 0.233 59 A C 0.118 177.843 177.584 0.235 0.000 1.076 59 A CA 0.520 52.717 52.037 0.267 0.000 0.767 59 A CB 0.200 19.456 19.000 0.426 0.000 1.017 59 A HN 0.674 nan 8.150 nan 0.000 0.511 60 S N -0.042 115.895 115.700 0.395 0.000 2.674 60 S HA 0.487 4.957 4.470 0.000 0.000 0.321 60 S C -1.210 173.616 174.600 0.378 0.000 0.934 60 S CA 0.160 58.462 58.200 0.169 0.000 0.827 60 S CB -0.340 62.906 63.200 0.076 0.000 1.041 60 S HN 1.964 nan 8.310 nan 0.000 0.470 61 W N 0.000 121.304 121.300 0.006 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.348 57.345 0.006 0.000 1.226 61 W CB 0.000 29.464 29.460 0.006 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535