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 1pns_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 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.067 52.037 0.050 0.000 0.836 2 A CB 0.000 19.027 19.000 0.044 0.000 0.831 3 R N 0.812 121.337 120.500 0.043 0.000 2.460 3 R HA 0.523 4.863 4.340 0.000 0.000 0.303 3 R C 1.050 177.371 176.300 0.035 0.000 0.968 3 R CA -0.702 55.418 56.100 0.034 0.000 0.889 3 R CB 1.441 31.759 30.300 0.032 0.000 1.123 3 R HN 0.456 nan 8.270 nan 0.000 0.455 4 K N 1.761 122.177 120.400 0.027 0.000 2.071 4 K HA -0.340 3.981 4.320 0.000 0.000 0.217 4 K C 1.937 178.553 176.600 0.026 0.000 1.054 4 K CA 2.361 58.662 56.287 0.023 0.000 0.937 4 K CB -0.323 32.187 32.500 0.017 0.000 0.719 4 K HN 0.730 nan 8.250 nan 0.000 0.454 5 A N 1.249 124.085 122.820 0.027 0.000 1.940 5 A HA -0.198 4.122 4.320 0.000 0.000 0.221 5 A C 1.912 179.522 177.584 0.042 0.000 1.190 5 A CA 1.630 53.685 52.037 0.030 0.000 0.647 5 A CB -0.667 18.349 19.000 0.028 0.000 0.821 5 A HN 0.289 nan 8.150 nan 0.000 0.457 6 L N -0.311 120.945 121.223 0.055 0.000 2.627 6 L HA 0.202 4.542 4.340 0.000 0.000 0.232 6 L C 0.063 176.993 176.870 0.100 0.000 1.150 6 L CA -0.012 54.880 54.840 0.088 0.000 0.917 6 L CB -0.111 42.005 42.059 0.094 0.000 1.104 6 L HN 0.356 nan 8.230 nan 0.000 0.445 7 I N 0.453 121.055 120.570 0.053 0.000 3.004 7 I HA 0.014 4.184 4.170 0.000 0.000 0.328 7 I C 1.240 177.352 176.117 -0.008 0.000 1.296 7 I CA 0.166 61.478 61.300 0.020 0.000 1.005 7 I CB 0.139 38.148 38.000 0.015 0.000 1.928 7 I HN 0.279 nan 8.210 nan 0.000 0.545 8 E N 1.817 122.016 120.200 -0.002 0.000 2.481 8 E HA -0.021 4.329 4.350 0.000 0.000 0.198 8 E C 1.638 178.198 176.600 -0.067 0.000 1.027 8 E CA -0.203 56.190 56.400 -0.012 0.000 0.900 8 E CB 0.257 29.972 29.700 0.025 0.000 0.993 8 E HN 0.282 nan 8.360 nan 0.000 0.482 9 K N 1.874 122.179 120.400 -0.159 0.000 2.147 9 K HA -0.064 4.256 4.320 0.000 0.000 0.205 9 K C 1.705 178.176 176.600 -0.215 0.000 1.049 9 K CA 1.344 57.415 56.287 -0.359 0.000 0.936 9 K CB -0.224 31.868 32.500 -0.680 0.000 0.722 9 K HN 0.203 nan 8.250 nan 0.000 0.446 10 A N 1.212 123.951 122.820 -0.135 0.000 2.209 10 A HA -0.047 4.273 4.320 0.000 0.000 0.212 10 A C 1.699 179.244 177.584 -0.064 0.000 1.158 10 A CA 0.749 52.734 52.037 -0.088 0.000 0.742 10 A CB -0.278 18.687 19.000 -0.059 0.000 0.790 10 A HN 0.324 nan 8.150 nan 0.000 0.472 11 K N -0.861 119.503 120.400 -0.061 0.000 2.585 11 K HA -0.105 4.215 4.320 0.000 0.000 0.194 11 K C 0.914 177.491 176.600 -0.039 0.000 1.037 11 K CA 0.159 56.422 56.287 -0.040 0.000 0.964 11 K CB -0.071 32.412 32.500 -0.027 0.000 0.787 11 K HN 0.297 nan 8.250 nan 0.000 0.488 12 R N -1.180 119.292 120.500 -0.047 0.000 3.596 12 R HA -0.203 4.137 4.340 0.000 0.000 0.259 12 R C 0.231 176.512 176.300 -0.031 0.000 0.674 12 R CA 2.329 58.406 56.100 -0.038 0.000 1.213 12 R CB -2.619 27.661 30.300 -0.033 0.000 0.823 12 R HN 0.284 nan 8.270 nan 0.000 0.604 13 T N 3.679 118.213 114.554 -0.035 0.000 2.465 13 T HA -0.107 4.243 4.350 0.000 0.000 0.430 13 T C -1.295 173.385 174.700 -0.034 0.000 1.019 13 T CA 0.764 62.838 62.100 -0.043 0.000 3.941 13 T CB -0.202 68.642 68.868 -0.039 0.000 0.548 13 T HN 0.403 nan 8.240 nan 0.000 0.197 14 P HA 0.086 nan 4.420 nan 0.000 0.240 14 P C 0.935 178.225 177.300 -0.017 0.000 1.190 14 P CA 0.317 63.432 63.100 0.025 0.000 0.781 14 P CB 0.305 32.036 31.700 0.052 0.000 0.931 15 K N -1.877 118.403 120.400 -0.201 0.000 3.443 15 K HA -0.196 4.124 4.320 0.000 0.000 0.323 15 K C -0.805 175.188 176.600 -1.012 0.000 0.757 15 K CA 1.474 57.399 56.287 -0.604 0.000 1.417 15 K CB -1.141 31.003 32.500 -0.593 0.000 1.338 15 K HN 0.218 nan 8.250 nan 0.000 0.459 16 F N 0.315 120.274 119.950 0.015 0.000 2.623 16 F HA 0.213 4.740 4.527 0.000 0.000 0.323 16 F C 0.522 176.333 175.800 0.018 0.000 1.158 16 F CA -0.706 57.302 58.000 0.014 0.000 1.030 16 F CB 1.304 40.313 39.000 0.015 0.000 1.280 16 F HN -0.115 nan 8.300 nan 0.000 0.474 17 K N -0.227 120.270 120.400 0.163 0.000 2.585 17 K HA 0.013 4.333 4.320 0.000 0.000 0.194 17 K C 0.811 177.476 176.600 0.109 0.000 1.037 17 K CA 1.372 57.722 56.287 0.105 0.000 0.964 17 K CB -0.336 32.202 32.500 0.063 0.000 0.787 17 K HN 0.568 nan 8.250 nan 0.000 0.488 18 V N -2.309 117.687 119.914 0.135 0.000 3.406 18 V HA 0.102 4.222 4.120 0.000 0.000 0.263 18 V C 1.574 177.735 176.094 0.112 0.000 1.172 18 V CA 0.208 62.566 62.300 0.096 0.000 1.140 18 V CB -0.540 31.319 31.823 0.059 0.000 0.784 18 V HN 0.240 nan 8.190 nan 0.000 0.467 19 R N 1.330 121.922 120.500 0.154 0.000 2.320 19 R HA 0.476 4.817 4.340 0.000 0.000 0.211 19 R C 0.876 177.314 176.300 0.231 0.000 0.931 19 R CA 0.503 56.712 56.100 0.182 0.000 1.071 19 R CB 0.072 30.496 30.300 0.206 0.000 1.025 19 R HN 0.577 nan 8.270 nan 0.000 0.495 20 A N 1.461 124.382 122.820 0.168 0.000 2.354 20 A HA 0.349 4.669 4.320 0.000 0.000 0.269 20 A C -0.646 177.068 177.584 0.216 0.000 1.109 20 A CA -0.206 51.902 52.037 0.117 0.000 0.800 20 A CB 0.049 19.081 19.000 0.055 0.000 1.045 20 A HN 0.376 nan 8.150 nan 0.000 0.489 21 Y N -0.260 120.056 120.300 0.026 0.000 2.287 21 Y HA 0.396 4.946 4.550 0.000 0.000 0.321 21 Y C 0.905 176.822 175.900 0.027 0.000 1.173 21 Y CA -0.489 57.626 58.100 0.025 0.000 1.124 21 Y CB -0.401 38.074 38.460 0.024 0.000 1.201 21 Y HN 0.947 nan 8.280 nan 0.000 0.421 22 T N 0.103 114.736 114.554 0.132 0.000 2.202 22 T HA -0.410 3.940 4.350 0.000 0.000 0.191 22 T C 0.579 175.319 174.700 0.066 0.000 1.646 22 T CA 1.823 63.977 62.100 0.089 0.000 0.997 22 T CB -0.801 68.136 68.868 0.115 0.000 0.802 22 T HN 0.961 nan 8.240 nan 0.000 0.437 23 R N -0.064 120.521 120.500 0.142 0.000 1.070 23 R HA -0.126 4.214 4.340 0.000 0.000 0.423 23 R C 0.140 176.492 176.300 0.087 0.000 1.363 23 R CA 0.418 56.589 56.100 0.119 0.000 1.323 23 R CB -1.621 28.703 30.300 0.040 0.000 3.683 23 R HN 0.871 nan 8.270 nan 0.000 0.499 24 C N 2.409 121.762 119.300 0.089 0.000 2.637 24 C HA 0.232 4.692 4.460 0.000 0.000 0.418 24 C C 1.965 176.989 174.990 0.056 0.000 1.319 24 C CA 0.165 59.231 59.018 0.079 0.000 1.949 24 C CB 0.335 28.118 27.740 0.072 0.000 2.639 24 C HN 0.526 nan 8.230 nan 0.000 0.594 25 V N 7.243 127.190 119.914 0.056 0.000 3.272 25 V HA 0.265 4.385 4.120 0.000 0.000 0.361 25 V C 1.284 177.398 176.094 0.032 0.000 1.288 25 V CA 1.176 63.499 62.300 0.039 0.000 1.315 25 V CB -1.472 30.377 31.823 0.044 0.000 1.235 25 V HN 1.008 nan 8.190 nan 0.000 0.465 26 R N -1.050 119.469 120.500 0.032 0.000 2.700 26 R HA 0.072 4.412 4.340 0.000 0.000 0.151 26 R C 1.447 177.761 176.300 0.022 0.000 0.918 26 R CA 1.124 57.238 56.100 0.023 0.000 1.891 26 R CB 0.130 30.440 30.300 0.017 0.000 1.667 26 R HN 0.585 nan 8.270 nan 0.000 0.523 27 C N -2.011 117.307 119.300 0.030 0.000 3.931 27 C HA 0.625 5.085 4.460 0.000 0.000 0.378 27 C C 1.394 176.407 174.990 0.039 0.000 1.554 27 C CA 0.402 59.438 59.018 0.030 0.000 1.926 27 C CB 0.733 28.490 27.740 0.028 0.000 2.837 27 C HN 0.640 nan 8.230 nan 0.000 0.701 28 G N 1.453 110.281 108.800 0.047 0.000 2.179 28 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 28 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 28 G C 0.249 175.196 174.900 0.078 0.000 0.977 28 G CA 0.386 45.523 45.100 0.061 0.000 0.641 28 G HN 0.744 nan 8.290 nan 0.000 0.533 29 R N 1.325 121.866 120.500 0.069 0.000 2.998 29 R HA 0.452 4.792 4.340 0.000 0.000 0.274 29 R C 1.897 178.254 176.300 0.094 0.000 1.393 29 R CA 1.255 57.398 56.100 0.073 0.000 0.983 29 R CB -0.631 29.708 30.300 0.065 0.000 1.111 29 R HN 0.709 nan 8.270 nan 0.000 0.514 30 A N 3.534 126.418 122.820 0.107 0.000 1.978 30 A HA -0.211 4.109 4.320 0.000 0.000 0.220 30 A C 2.046 179.687 177.584 0.094 0.000 1.170 30 A CA 1.535 53.653 52.037 0.135 0.000 0.636 30 A CB -0.285 18.807 19.000 0.152 0.000 0.810 30 A HN 0.672 nan 8.150 nan 0.000 0.448 31 R N 0.400 120.940 120.500 0.066 0.000 2.139 31 R HA -0.109 4.231 4.340 0.000 0.000 0.243 31 R C 0.661 176.996 176.300 0.059 0.000 1.145 31 R CA 1.670 57.799 56.100 0.049 0.000 0.976 31 R CB -0.139 30.185 30.300 0.039 0.000 0.866 31 R HN 0.620 nan 8.270 nan 0.000 0.449 32 S N -1.586 114.168 115.700 0.089 0.000 2.612 32 S HA 0.178 4.648 4.470 0.000 0.000 0.203 32 S C -0.470 174.243 174.600 0.188 0.000 0.965 32 S CA -0.613 57.652 58.200 0.109 0.000 1.157 32 S CB -0.099 63.174 63.200 0.122 0.000 1.526 32 S HN 0.051 nan 8.310 nan 0.000 0.423 33 V N 0.511 120.522 119.914 0.161 0.000 2.470 33 V HA 0.544 4.664 4.120 0.000 0.000 0.276 33 V C -0.253 175.989 176.094 0.247 0.000 1.040 33 V CA -0.433 61.997 62.300 0.216 0.000 1.008 33 V CB -1.063 30.855 31.823 0.159 0.000 0.990 33 V HN 0.469 nan 8.190 nan 0.000 0.477 34 Y N 4.028 124.412 120.300 0.140 0.000 2.304 34 Y HA 0.418 4.968 4.550 0.000 0.000 0.327 34 Y C 1.616 177.616 175.900 0.167 0.000 1.209 34 Y CA -0.395 57.807 58.100 0.170 0.000 1.299 34 Y CB 1.100 39.722 38.460 0.271 0.000 1.249 34 Y HN 0.614 nan 8.280 nan 0.000 0.519 35 R N 1.393 122.032 120.500 0.230 0.000 2.055 35 R HA -0.147 4.193 4.340 0.000 0.000 0.228 35 R C 1.844 178.236 176.300 0.155 0.000 1.143 35 R CA 1.311 57.502 56.100 0.152 0.000 0.945 35 R CB -0.486 29.865 30.300 0.085 0.000 0.841 35 R HN 0.708 nan 8.270 nan 0.000 0.429 36 F N 0.349 120.261 119.950 -0.064 0.000 2.380 36 F HA -0.207 4.320 4.527 0.000 0.000 0.299 36 F C 0.873 176.406 175.800 -0.445 0.000 1.064 36 F CA 1.431 59.250 58.000 -0.301 0.000 1.432 36 F CB 0.107 38.822 39.000 -0.476 0.000 1.089 36 F HN -0.020 nan 8.300 nan 0.000 0.562 37 F N -2.007 118.120 119.950 0.295 0.000 2.784 37 F HA 0.300 4.828 4.527 0.000 0.000 0.316 37 F C 1.957 177.812 175.800 0.093 0.000 1.026 37 F CA 0.376 58.484 58.000 0.179 0.000 1.188 37 F CB 0.159 39.271 39.000 0.186 0.000 0.999 37 F HN -0.141 nan 8.300 nan 0.000 0.605 38 G N 1.697 110.666 108.800 0.281 0.000 2.179 38 G HA2 -0.293 3.668 3.960 0.000 0.000 0.260 38 G HA3 -0.293 3.668 3.960 0.000 0.000 0.260 38 G C 0.113 175.117 174.900 0.173 0.000 0.977 38 G CA 0.182 45.386 45.100 0.173 0.000 0.641 38 G HN 0.217 nan 8.290 nan 0.000 0.533 39 L N 0.772 122.131 121.223 0.226 0.000 2.360 39 L HA 0.611 4.952 4.340 0.000 0.000 0.271 39 L C 1.680 178.649 176.870 0.164 0.000 1.057 39 L CA -0.814 54.109 54.840 0.139 0.000 0.803 39 L CB 1.395 43.480 42.059 0.044 0.000 1.207 39 L HN 0.509 nan 8.230 nan 0.000 0.445 40 C N 0.284 119.649 119.300 0.107 0.000 2.422 40 C HA 0.359 4.819 4.460 0.000 0.000 0.364 40 C C 1.883 176.915 174.990 0.071 0.000 1.251 40 C CA -0.818 58.280 59.018 0.134 0.000 2.441 40 C CB 0.873 28.670 27.740 0.095 0.000 2.393 40 C HN 1.026 nan 8.230 nan 0.000 0.606 41 R N 1.323 121.899 120.500 0.126 0.000 2.154 41 R HA -0.160 4.180 4.340 0.000 0.000 0.248 41 R C 1.398 177.668 176.300 -0.049 0.000 1.155 41 R CA 2.469 58.587 56.100 0.030 0.000 0.979 41 R CB -0.728 29.658 30.300 0.144 0.000 0.869 41 R HN 0.837 nan 8.270 nan 0.000 0.452 42 I N 0.455 121.017 120.570 -0.013 0.000 2.141 42 I HA -0.254 3.916 4.170 0.000 0.000 0.236 42 I C 2.362 178.441 176.117 -0.063 0.000 1.071 42 I CA 1.179 62.464 61.300 -0.026 0.000 1.345 42 I CB -0.557 37.444 38.000 0.003 0.000 1.066 42 I HN 0.274 nan 8.210 nan 0.000 0.406 43 C N 0.936 120.205 119.300 -0.052 0.000 2.401 43 C HA -0.181 4.279 4.460 0.000 0.000 0.276 43 C C 2.756 177.654 174.990 -0.153 0.000 1.233 43 C CA 0.584 59.559 59.018 -0.072 0.000 1.753 43 C CB -1.230 26.487 27.740 -0.040 0.000 2.029 43 C HN 0.568 nan 8.230 nan 0.000 0.478 44 L N 2.152 123.246 121.223 -0.214 0.000 2.013 44 L HA -0.168 4.172 4.340 0.000 0.000 0.212 44 L C 2.571 179.218 176.870 -0.371 0.000 1.073 44 L CA 2.147 56.752 54.840 -0.391 0.000 0.753 44 L CB -1.192 40.575 42.059 -0.486 0.000 0.890 44 L HN 0.349 nan 8.230 nan 0.000 0.432 45 R N -0.560 119.766 120.500 -0.290 0.000 2.075 45 R HA -0.127 4.213 4.340 0.000 0.000 0.232 45 R C 2.134 178.236 176.300 -0.330 0.000 1.126 45 R CA 1.492 57.395 56.100 -0.330 0.000 0.963 45 R CB -0.154 30.026 30.300 -0.200 0.000 0.858 45 R HN 0.615 nan 8.270 nan 0.000 0.435 46 E N 0.616 120.730 120.200 -0.144 0.000 2.031 46 E HA -0.212 4.138 4.350 0.000 0.000 0.193 46 E C 2.139 178.705 176.600 -0.057 0.000 0.994 46 E CA 1.505 57.886 56.400 -0.032 0.000 0.800 46 E CB -0.176 29.515 29.700 -0.016 0.000 0.752 46 E HN 0.346 nan 8.360 nan 0.000 0.447 47 L N 0.677 121.829 121.223 -0.119 0.000 2.083 47 L HA -0.141 4.199 4.340 0.000 0.000 0.209 47 L C 2.618 179.407 176.870 -0.135 0.000 1.083 47 L CA 0.821 55.593 54.840 -0.112 0.000 0.752 47 L CB -0.520 41.454 42.059 -0.141 0.000 0.899 47 L HN 0.144 nan 8.230 nan 0.000 0.433 48 A N -0.826 121.851 122.820 -0.238 0.000 1.972 48 A HA -0.229 4.091 4.320 0.000 0.000 0.219 48 A C 2.041 179.544 177.584 -0.134 0.000 1.169 48 A CA 1.431 53.329 52.037 -0.232 0.000 0.635 48 A CB -0.657 18.142 19.000 -0.336 0.000 0.810 48 A HN 0.412 nan 8.150 nan 0.000 0.446 49 H N -0.179 118.854 119.070 -0.061 0.000 2.428 49 H HA 0.037 4.593 4.556 0.000 0.000 0.296 49 H C 1.834 177.144 175.328 -0.030 0.000 1.062 49 H CA 1.448 57.472 56.048 -0.039 0.000 1.350 49 H CB -0.029 29.711 29.762 -0.036 0.000 1.403 49 H HN 0.562 nan 8.280 nan 0.000 0.533 50 K N -0.701 119.748 120.400 0.082 0.000 2.116 50 K HA 0.049 4.369 4.320 0.000 0.000 0.203 50 K C 1.185 177.799 176.600 0.024 0.000 1.052 50 K CA 0.828 57.139 56.287 0.041 0.000 0.952 50 K CB 0.563 33.074 32.500 0.019 0.000 0.729 50 K HN 0.388 nan 8.250 nan 0.000 0.446 51 G N 1.087 109.893 108.800 0.010 0.000 2.168 51 G HA2 -0.231 3.729 3.960 0.000 0.000 0.197 51 G HA3 -0.231 3.729 3.960 0.000 0.000 0.197 51 G C 0.444 175.346 174.900 0.004 0.000 0.997 51 G CA -0.086 45.019 45.100 0.009 0.000 0.658 51 G HN 0.283 nan 8.290 nan 0.000 0.513 52 Q N -0.436 119.360 119.800 -0.007 0.000 2.482 52 Q HA 0.314 4.654 4.340 0.000 0.000 0.209 52 Q C 0.753 176.752 176.000 -0.002 0.000 0.961 52 Q CA 0.361 56.162 55.803 -0.003 0.000 0.945 52 Q CB 0.189 28.922 28.738 -0.010 0.000 1.012 52 Q HN 0.510 nan 8.270 nan 0.000 0.515 53 L N 3.337 124.552 121.223 -0.013 0.000 2.335 53 L HA 0.323 4.664 4.340 0.000 0.000 0.268 53 L C -2.168 174.744 176.870 0.070 0.000 1.037 53 L CA -1.974 52.874 54.840 0.014 0.000 0.895 53 L CB 0.710 42.705 42.059 -0.107 0.000 1.266 53 L HN -0.118 nan 8.230 nan 0.000 0.439 54 P HA -0.092 nan 4.420 nan 0.000 0.255 54 P C 0.874 178.239 177.300 0.108 0.000 1.161 54 P CA 0.860 64.014 63.100 0.091 0.000 0.768 54 P CB 0.471 32.226 31.700 0.092 0.000 0.746 55 G N 2.419 111.263 108.800 0.074 0.000 2.249 55 G HA2 -0.218 3.742 3.960 0.000 0.000 0.273 55 G HA3 -0.218 3.742 3.960 0.000 0.000 0.273 55 G C 0.037 174.981 174.900 0.073 0.000 1.036 55 G CA -0.077 45.063 45.100 0.067 0.000 0.824 55 G HN 0.524 nan 8.290 nan 0.000 0.504 56 V N 1.051 121.005 119.914 0.067 0.000 2.204 56 V HA 0.371 4.491 4.120 0.000 0.000 0.264 56 V C 1.037 177.138 176.094 0.011 0.000 1.106 56 V CA -0.551 61.779 62.300 0.051 0.000 0.947 56 V CB 0.546 32.400 31.823 0.052 0.000 1.164 56 V HN 0.541 nan 8.190 nan 0.000 0.461 57 R N 2.172 122.683 120.500 0.018 0.000 2.571 57 R HA 0.400 4.740 4.340 0.000 0.000 0.259 57 R C 0.107 176.418 176.300 0.019 0.000 1.226 57 R CA -0.703 55.409 56.100 0.020 0.000 1.157 57 R CB 0.642 30.958 30.300 0.027 0.000 1.220 57 R HN 0.371 nan 8.270 nan 0.000 0.605 58 K N 0.826 121.249 120.400 0.038 0.000 2.234 58 K HA 0.235 4.555 4.320 0.000 0.000 0.282 58 K C -0.432 176.220 176.600 0.086 0.000 1.039 58 K CA -0.231 56.089 56.287 0.055 0.000 0.928 58 K CB 1.736 34.278 32.500 0.069 0.000 1.039 58 K HN 0.609 nan 8.250 nan 0.000 0.470 59 A N 1.856 124.749 122.820 0.122 0.000 2.313 59 A HA 0.438 4.758 4.320 0.000 0.000 0.261 59 A C 0.045 177.813 177.584 0.307 0.000 1.090 59 A CA -0.056 52.112 52.037 0.220 0.000 0.807 59 A CB 0.661 19.835 19.000 0.291 0.000 1.055 59 A HN 0.654 nan 8.150 nan 0.000 0.492 60 S N -0.547 115.461 115.700 0.514 0.000 2.709 60 S HA 0.503 4.973 4.470 0.000 0.000 0.305 60 S C -1.312 173.628 174.600 0.568 0.000 0.974 60 S CA 0.171 58.599 58.200 0.379 0.000 0.837 60 S CB -0.408 62.886 63.200 0.158 0.000 1.032 60 S HN 2.114 nan 8.310 nan 0.000 0.461 61 W N 0.000 121.302 121.300 0.004 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.347 57.345 0.003 0.000 1.226 61 W CB 0.000 29.462 29.460 0.003 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535