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 3pyn_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 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 R N 0.672 121.187 120.500 0.024 0.000 2.167 3 R HA 0.153 4.493 4.340 0.000 0.000 0.195 3 R C 1.706 178.026 176.300 0.033 0.000 1.027 3 R CA 1.038 57.156 56.100 0.030 0.000 1.114 3 R CB 0.015 30.329 30.300 0.024 0.000 1.075 3 R HN 0.399 nan 8.270 nan 0.000 0.538 4 K N 1.015 121.431 120.400 0.026 0.000 2.031 4 K HA 0.109 4.429 4.320 0.000 0.000 0.205 4 K C 1.711 178.326 176.600 0.026 0.000 1.049 4 K CA 1.714 58.016 56.287 0.024 0.000 0.939 4 K CB -0.306 32.204 32.500 0.017 0.000 0.717 4 K HN 0.220 nan 8.250 nan 0.000 0.438 5 A N 0.383 123.218 122.820 0.026 0.000 2.070 5 A HA -0.063 4.257 4.320 0.000 0.000 0.220 5 A C 2.129 179.737 177.584 0.040 0.000 1.159 5 A CA 1.138 53.191 52.037 0.027 0.000 0.656 5 A CB -0.486 18.528 19.000 0.023 0.000 0.800 5 A HN 0.352 nan 8.150 nan 0.000 0.453 6 L N -0.505 120.751 121.223 0.054 0.000 2.162 6 L HA -0.041 4.299 4.340 0.000 0.000 0.205 6 L C 2.391 179.320 176.870 0.098 0.000 1.086 6 L CA 1.129 56.023 54.840 0.090 0.000 0.778 6 L CB -0.261 41.856 42.059 0.098 0.000 0.928 6 L HN 0.618 nan 8.230 nan 0.000 0.446 7 I N -2.472 118.138 120.570 0.066 0.000 2.493 7 I HA -0.193 3.977 4.170 0.000 0.000 0.254 7 I C 2.117 178.240 176.117 0.011 0.000 1.160 7 I CA 1.435 62.760 61.300 0.043 0.000 1.445 7 I CB -0.421 37.600 38.000 0.035 0.000 1.086 7 I HN 0.062 nan 8.210 nan 0.000 0.433 8 E N 1.456 121.664 120.200 0.015 0.000 2.076 8 E HA -0.149 4.201 4.350 0.000 0.000 0.190 8 E C 2.174 178.770 176.600 -0.007 0.000 0.979 8 E CA 1.087 57.487 56.400 0.000 0.000 0.807 8 E CB -0.196 29.507 29.700 0.005 0.000 0.761 8 E HN 0.567 nan 8.360 nan 0.000 0.454 9 K N -0.329 120.079 120.400 0.013 0.000 2.283 9 K HA -0.025 4.295 4.320 0.000 0.000 0.202 9 K C 1.754 178.344 176.600 -0.017 0.000 1.048 9 K CA 0.942 57.239 56.287 0.018 0.000 0.948 9 K CB -0.063 32.472 32.500 0.059 0.000 0.742 9 K HN 0.148 nan 8.250 nan 0.000 0.458 10 A N 1.195 123.976 122.820 -0.065 0.000 2.066 10 A HA -0.090 4.230 4.320 0.000 0.000 0.218 10 A C 1.446 178.885 177.584 -0.240 0.000 1.157 10 A CA 1.134 52.993 52.037 -0.296 0.000 0.670 10 A CB -0.072 18.712 19.000 -0.361 0.000 0.804 10 A HN 0.294 nan 8.150 nan 0.000 0.453 11 K N -1.295 119.030 120.400 -0.125 0.000 2.374 11 K HA 0.161 4.481 4.320 0.000 0.000 0.196 11 K C 1.818 178.377 176.600 -0.069 0.000 1.023 11 K CA 0.063 56.294 56.287 -0.093 0.000 1.103 11 K CB 0.309 32.772 32.500 -0.062 0.000 0.848 11 K HN 0.291 nan 8.250 nan 0.000 0.528 12 R N 1.005 121.467 120.500 -0.063 0.000 2.052 12 R HA -0.013 4.327 4.340 0.000 0.000 0.226 12 R C -0.003 176.267 176.300 -0.050 0.000 1.145 12 R CA 1.499 57.571 56.100 -0.046 0.000 0.952 12 R CB -0.143 30.137 30.300 -0.033 0.000 0.847 12 R HN -0.006 nan 8.270 nan 0.000 0.431 13 T N 0.829 115.351 114.554 -0.054 0.000 3.626 13 T HA -0.103 4.247 4.350 0.000 0.000 0.393 13 T C -2.054 172.607 174.700 -0.064 0.000 0.765 13 T CA 0.517 62.587 62.100 -0.050 0.000 2.006 13 T CB -0.902 67.939 68.868 -0.044 0.000 1.739 13 T HN 0.425 nan 8.240 nan 0.000 0.720 14 P HA 0.041 nan 4.420 nan 0.000 0.212 14 P C 1.124 178.318 177.300 -0.177 0.000 1.179 14 P CA 0.928 63.965 63.100 -0.104 0.000 0.898 14 P CB 0.360 32.004 31.700 -0.094 0.000 0.775 15 K N -0.384 119.853 120.400 -0.272 0.000 2.863 15 K HA 0.232 4.552 4.320 0.000 0.000 0.304 15 K C 1.011 177.345 176.600 -0.443 0.000 1.015 15 K CA -0.463 55.468 56.287 -0.592 0.000 1.093 15 K CB -0.660 31.274 32.500 -0.943 0.000 1.345 15 K HN -0.034 nan 8.250 nan 0.000 0.500 16 F N 1.647 121.606 119.950 0.016 0.000 2.633 16 F HA -0.099 4.428 4.527 0.000 0.000 0.338 16 F C 1.899 177.711 175.800 0.019 0.000 1.206 16 F CA 0.031 58.040 58.000 0.016 0.000 1.378 16 F CB -0.205 38.804 39.000 0.016 0.000 1.116 16 F HN 0.478 nan 8.300 nan 0.000 0.615 17 K N -0.697 119.824 120.400 0.203 0.000 2.283 17 K HA 0.014 4.334 4.320 0.000 0.000 0.202 17 K C 0.481 177.155 176.600 0.123 0.000 1.048 17 K CA 1.159 57.515 56.287 0.115 0.000 0.948 17 K CB -0.475 32.075 32.500 0.083 0.000 0.742 17 K HN 0.424 nan 8.250 nan 0.000 0.458 18 V N 1.882 121.893 119.914 0.162 0.000 3.387 18 V HA 0.132 4.252 4.120 0.000 0.000 0.353 18 V C 0.873 177.068 176.094 0.167 0.000 1.193 18 V CA 0.308 62.690 62.300 0.137 0.000 1.379 18 V CB -1.334 30.549 31.823 0.100 0.000 1.157 18 V HN 0.362 nan 8.190 nan 0.000 0.431 19 R N 0.217 120.819 120.500 0.171 0.000 2.591 19 R HA 0.318 4.658 4.340 0.000 0.000 0.288 19 R C 1.260 177.675 176.300 0.192 0.000 0.947 19 R CA 0.481 56.706 56.100 0.208 0.000 1.085 19 R CB 0.655 31.056 30.300 0.168 0.000 1.618 19 R HN 0.362 nan 8.270 nan 0.000 0.524 20 A N 2.215 125.085 122.820 0.083 0.000 2.958 20 A HA 0.099 4.419 4.320 0.000 0.000 0.247 20 A C 0.112 177.667 177.584 -0.049 0.000 1.679 20 A CA -0.325 51.688 52.037 -0.039 0.000 1.345 20 A CB -1.248 17.737 19.000 -0.025 0.000 1.013 20 A HN 0.332 nan 8.150 nan 0.000 0.641 21 Y N -0.429 119.886 120.300 0.025 0.000 2.511 21 Y HA 0.369 4.919 4.550 -0.000 0.000 0.347 21 Y C 0.959 176.873 175.900 0.022 0.000 1.257 21 Y CA -0.468 57.646 58.100 0.022 0.000 1.469 21 Y CB -0.572 37.900 38.460 0.021 0.000 1.353 21 Y HN 0.333 nan 8.280 nan 0.000 0.617 22 T N 0.858 115.504 114.554 0.153 0.000 2.932 22 T HA 0.349 4.699 4.350 0.000 0.000 0.312 22 T C -0.324 174.441 174.700 0.108 0.000 1.071 22 T CA -0.533 61.615 62.100 0.080 0.000 1.128 22 T CB 0.837 69.765 68.868 0.100 0.000 0.984 22 T HN 0.946 nan 8.240 nan 0.000 0.549 23 R N 1.810 122.330 120.500 0.032 0.000 2.542 23 R HA 0.388 4.728 4.340 0.000 0.000 0.284 23 R C -0.554 175.778 176.300 0.053 0.000 1.167 23 R CA -0.574 55.558 56.100 0.053 0.000 1.000 23 R CB 0.535 30.804 30.300 -0.052 0.000 1.229 23 R HN 1.055 nan 8.270 nan 0.000 0.416 24 C N 4.257 123.606 119.300 0.082 0.000 2.597 24 C HA 0.138 4.598 4.460 0.000 0.000 0.412 24 C C 1.589 176.615 174.990 0.060 0.000 1.348 24 C CA -0.080 58.988 59.018 0.083 0.000 1.769 24 C CB -0.266 27.527 27.740 0.088 0.000 2.641 24 C HN 0.715 nan 8.230 nan 0.000 0.612 25 V N 6.610 126.561 119.914 0.062 0.000 2.374 25 V HA -0.031 4.089 4.120 0.000 0.000 0.241 25 V C 2.625 178.744 176.094 0.042 0.000 1.034 25 V CA 1.428 63.755 62.300 0.044 0.000 1.037 25 V CB -0.960 30.889 31.823 0.043 0.000 0.682 25 V HN 0.869 nan 8.190 nan 0.000 0.463 26 R N 0.544 121.075 120.500 0.052 0.000 2.151 26 R HA -0.206 4.134 4.340 0.000 0.000 0.220 26 R C 2.338 178.660 176.300 0.038 0.000 1.120 26 R CA 2.349 58.475 56.100 0.044 0.000 0.882 26 R CB -0.925 29.403 30.300 0.047 0.000 0.806 26 R HN 0.681 nan 8.270 nan 0.000 0.440 27 C N -0.740 118.584 119.300 0.040 0.000 2.626 27 C HA 0.402 4.862 4.460 0.000 0.000 0.266 27 C C 1.186 176.200 174.990 0.040 0.000 1.317 27 C CA -0.252 58.788 59.018 0.036 0.000 1.716 27 C CB -0.803 26.957 27.740 0.035 0.000 1.819 27 C HN 0.765 nan 8.230 nan 0.000 0.578 28 G N 1.701 110.528 108.800 0.046 0.000 2.333 28 G HA2 -0.293 3.667 3.960 0.000 0.000 0.296 28 G HA3 -0.293 3.667 3.960 0.000 0.000 0.296 28 G C 0.007 174.945 174.900 0.063 0.000 1.059 28 G CA 0.526 45.656 45.100 0.051 0.000 1.050 28 G HN 1.032 nan 8.290 nan 0.000 0.508 29 R N -0.293 120.247 120.500 0.068 0.000 2.539 29 R HA 0.612 4.952 4.340 0.000 0.000 0.275 29 R C 1.629 177.985 176.300 0.093 0.000 1.077 29 R CA 0.607 56.750 56.100 0.071 0.000 1.097 29 R CB 0.474 30.814 30.300 0.066 0.000 1.018 29 R HN 0.556 nan 8.270 nan 0.000 0.483 30 A N 4.698 127.570 122.820 0.086 0.000 2.072 30 A HA 0.066 4.386 4.320 0.000 0.000 0.216 30 A C 0.256 177.892 177.584 0.086 0.000 1.156 30 A CA 0.741 52.842 52.037 0.107 0.000 0.701 30 A CB -0.165 18.865 19.000 0.051 0.000 0.816 30 A HN 0.803 nan 8.150 nan 0.000 0.458 31 R N -4.014 116.521 120.500 0.058 0.000 2.846 31 R HA 0.654 4.994 4.340 0.000 0.000 0.263 31 R C 0.015 176.333 176.300 0.031 0.000 1.080 31 R CA -0.158 55.963 56.100 0.036 0.000 0.961 31 R CB 0.450 30.755 30.300 0.008 0.000 1.231 31 R HN 0.021 nan 8.270 nan 0.000 0.465 32 S N -1.182 114.515 115.700 -0.005 0.000 3.521 32 S HA -0.115 4.355 4.470 0.000 0.000 0.328 32 S C -0.136 174.463 174.600 -0.002 0.000 1.165 32 S CA 0.887 59.068 58.200 -0.032 0.000 0.941 32 S CB -1.237 61.975 63.200 0.021 0.000 0.951 32 S HN 0.396 nan 8.310 nan 0.000 0.539 33 V N 2.545 122.468 119.914 0.015 0.000 2.372 33 V HA 0.246 4.366 4.120 0.000 0.000 0.261 33 V C 0.367 176.506 176.094 0.074 0.000 1.055 33 V CA -0.403 61.953 62.300 0.094 0.000 0.930 33 V CB -0.269 31.616 31.823 0.103 0.000 1.031 33 V HN 0.377 nan 8.190 nan 0.000 0.479 34 Y N 4.652 125.025 120.300 0.121 0.000 2.511 34 Y HA 0.137 4.687 4.550 0.000 0.000 0.332 34 Y C 1.673 177.686 175.900 0.188 0.000 1.177 34 Y CA 0.068 58.268 58.100 0.167 0.000 1.422 34 Y CB 0.518 39.114 38.460 0.227 0.000 1.271 34 Y HN 0.514 nan 8.280 nan 0.000 0.550 35 R N 1.864 122.540 120.500 0.295 0.000 2.093 35 R HA -0.133 4.207 4.340 0.000 0.000 0.224 35 R C 1.825 178.263 176.300 0.230 0.000 1.101 35 R CA 1.191 57.416 56.100 0.208 0.000 0.979 35 R CB -0.335 30.051 30.300 0.143 0.000 0.877 35 R HN 0.722 nan 8.270 nan 0.000 0.441 36 F N 0.910 120.958 119.950 0.164 0.000 2.046 36 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 36 F C 1.715 177.514 175.800 -0.002 0.000 1.123 36 F CA 1.600 59.640 58.000 0.066 0.000 1.199 36 F CB -0.270 38.779 39.000 0.081 0.000 0.972 36 F HN -0.159 nan 8.300 nan 0.000 0.474 37 F N 0.296 120.460 119.950 0.358 0.000 2.335 37 F HA 0.186 4.713 4.527 -0.000 0.000 0.296 37 F C 2.166 178.014 175.800 0.080 0.000 1.091 37 F CA 1.227 59.335 58.000 0.180 0.000 1.399 37 F CB -0.599 38.528 39.000 0.211 0.000 1.067 37 F HN 0.198 nan 8.300 nan 0.000 0.520 38 G N 0.921 109.899 108.800 0.296 0.000 2.155 38 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 38 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 38 G C 0.107 175.122 174.900 0.191 0.000 0.983 38 G CA 0.324 45.535 45.100 0.184 0.000 0.676 38 G HN 0.282 nan 8.290 nan 0.000 0.528 39 L N -0.389 120.990 121.223 0.259 0.000 2.304 39 L HA 0.698 5.038 4.340 0.000 0.000 0.268 39 L C 1.597 178.589 176.870 0.202 0.000 1.010 39 L CA -0.936 54.015 54.840 0.185 0.000 0.813 39 L CB 1.547 43.687 42.059 0.136 0.000 1.315 39 L HN 0.465 nan 8.230 nan 0.000 0.445 40 C N -0.461 118.924 119.300 0.141 0.000 2.443 40 C HA 0.321 4.781 4.460 0.000 0.000 0.369 40 C C 1.890 176.968 174.990 0.147 0.000 1.241 40 C CA -0.711 58.396 59.018 0.149 0.000 2.413 40 C CB 0.854 28.651 27.740 0.096 0.000 2.451 40 C HN 0.988 nan 8.230 nan 0.000 0.595 41 R N 1.668 122.283 120.500 0.193 0.000 2.127 41 R HA -0.117 4.223 4.340 0.000 0.000 0.238 41 R C 1.502 177.834 176.300 0.054 0.000 1.134 41 R CA 1.548 57.749 56.100 0.168 0.000 0.975 41 R CB -0.555 29.868 30.300 0.204 0.000 0.865 41 R HN 0.720 nan 8.270 nan 0.000 0.447 42 I N 2.446 123.047 120.570 0.052 0.000 2.094 42 I HA -0.241 3.929 4.170 0.000 0.000 0.234 42 I C 2.992 179.117 176.117 0.015 0.000 1.063 42 I CA 1.178 62.497 61.300 0.032 0.000 1.328 42 I CB -1.646 36.374 38.000 0.034 0.000 1.058 42 I HN 0.425 nan 8.210 nan 0.000 0.400 43 C N 0.966 120.275 119.300 0.016 0.000 2.419 43 C HA -0.092 4.368 4.460 0.000 0.000 0.281 43 C C 2.723 177.690 174.990 -0.038 0.000 1.336 43 C CA -0.056 58.966 59.018 0.006 0.000 1.770 43 C CB -1.835 25.918 27.740 0.022 0.000 1.929 43 C HN 0.580 nan 8.230 nan 0.000 0.509 44 L N 2.035 123.205 121.223 -0.088 0.000 1.989 44 L HA -0.102 4.238 4.340 0.000 0.000 0.211 44 L C 2.885 179.627 176.870 -0.213 0.000 1.071 44 L CA 2.350 57.044 54.840 -0.244 0.000 0.749 44 L CB -1.149 40.697 42.059 -0.354 0.000 0.890 44 L HN 0.357 nan 8.230 nan 0.000 0.431 45 R N -0.605 119.821 120.500 -0.124 0.000 2.096 45 R HA -0.161 4.179 4.340 0.000 0.000 0.235 45 R C 2.182 178.519 176.300 0.062 0.000 1.127 45 R CA 1.689 57.747 56.100 -0.069 0.000 0.968 45 R CB -0.196 30.117 30.300 0.021 0.000 0.861 45 R HN 0.614 nan 8.270 nan 0.000 0.440 46 E N 0.348 120.588 120.200 0.066 0.000 2.058 46 E HA -0.235 4.115 4.350 0.000 0.000 0.194 46 E C 2.055 178.699 176.600 0.074 0.000 0.997 46 E CA 1.672 58.128 56.400 0.093 0.000 0.801 46 E CB -0.174 29.551 29.700 0.041 0.000 0.746 46 E HN 0.360 nan 8.360 nan 0.000 0.450 47 L N 0.556 121.787 121.223 0.013 0.000 2.056 47 L HA -0.120 4.220 4.340 0.000 0.000 0.207 47 L C 2.634 179.499 176.870 -0.008 0.000 1.078 47 L CA 0.856 55.701 54.840 0.009 0.000 0.749 47 L CB -0.532 41.526 42.059 -0.001 0.000 0.901 47 L HN 0.127 nan 8.230 nan 0.000 0.433 48 A N -0.637 122.134 122.820 -0.082 0.000 1.940 48 A HA -0.236 4.084 4.320 0.000 0.000 0.219 48 A C 2.149 179.648 177.584 -0.142 0.000 1.176 48 A CA 1.522 53.472 52.037 -0.145 0.000 0.631 48 A CB -0.782 18.059 19.000 -0.265 0.000 0.814 48 A HN 0.441 nan 8.150 nan 0.000 0.446 49 H N -0.301 118.751 119.070 -0.030 0.000 2.389 49 H HA -0.020 4.536 4.556 0.000 0.000 0.299 49 H C 1.709 177.032 175.328 -0.008 0.000 1.081 49 H CA 1.456 57.493 56.048 -0.019 0.000 1.345 49 H CB -0.004 29.745 29.762 -0.021 0.000 1.393 49 H HN 0.344 nan 8.280 nan 0.000 0.520 50 K N -0.081 120.384 120.400 0.110 0.000 2.148 50 K HA -0.043 4.277 4.320 0.000 0.000 0.204 50 K C 1.418 178.045 176.600 0.044 0.000 1.050 50 K CA 0.907 57.233 56.287 0.065 0.000 0.942 50 K CB -0.073 32.457 32.500 0.051 0.000 0.724 50 K HN 0.545 nan 8.250 nan 0.000 0.446 51 G N 1.133 109.953 108.800 0.034 0.000 2.159 51 G HA2 -0.269 3.691 3.960 0.000 0.000 0.227 51 G HA3 -0.269 3.691 3.960 0.000 0.000 0.227 51 G C 0.557 175.480 174.900 0.038 0.000 0.986 51 G CA 0.319 45.437 45.100 0.029 0.000 0.651 51 G HN 0.394 nan 8.290 nan 0.000 0.523 52 Q N -0.499 119.327 119.800 0.043 0.000 2.444 52 Q HA 0.291 4.631 4.340 0.000 0.000 0.206 52 Q C 0.786 176.838 176.000 0.087 0.000 0.948 52 Q CA 0.382 56.219 55.803 0.055 0.000 0.946 52 Q CB 0.199 28.968 28.738 0.051 0.000 1.027 52 Q HN 0.592 nan 8.270 nan 0.000 0.513 53 L N 2.379 123.660 121.223 0.097 0.000 2.321 53 L HA 0.382 4.722 4.340 0.000 0.000 0.272 53 L C -2.354 174.604 176.870 0.148 0.000 1.050 53 L CA -2.101 52.847 54.840 0.180 0.000 0.893 53 L CB 0.503 42.675 42.059 0.189 0.000 1.272 53 L HN -0.224 nan 8.230 nan 0.000 0.435 54 P HA 0.042 nan 4.420 nan 0.000 0.262 54 P C 1.038 178.394 177.300 0.093 0.000 1.182 54 P CA 0.684 63.834 63.100 0.082 0.000 0.761 54 P CB 0.897 32.632 31.700 0.058 0.000 0.795 55 G N 1.787 110.627 108.800 0.066 0.000 2.212 55 G HA2 -0.255 3.705 3.960 0.000 0.000 0.266 55 G HA3 -0.255 3.705 3.960 0.000 0.000 0.266 55 G C 0.168 175.106 174.900 0.063 0.000 0.978 55 G CA 0.049 45.184 45.100 0.058 0.000 0.632 55 G HN 0.526 nan 8.290 nan 0.000 0.537 56 V N 2.318 122.284 119.914 0.086 0.000 2.313 56 V HA 0.441 4.561 4.120 0.000 0.000 0.252 56 V C 0.922 177.025 176.094 0.015 0.000 1.112 56 V CA 0.010 62.351 62.300 0.068 0.000 0.984 56 V CB 0.578 32.468 31.823 0.112 0.000 1.157 56 V HN 0.508 nan 8.190 nan 0.000 0.493 57 R N 3.115 123.622 120.500 0.010 0.000 2.643 57 R HA 0.395 4.735 4.340 0.000 0.000 0.272 57 R C 0.224 176.517 176.300 -0.013 0.000 0.995 57 R CA -1.015 55.085 56.100 -0.000 0.000 1.032 57 R CB 0.831 31.140 30.300 0.016 0.000 1.126 57 R HN 0.344 nan 8.270 nan 0.000 0.505 58 K N 2.113 122.499 120.400 -0.023 0.000 2.419 58 K HA 0.067 4.387 4.320 0.000 0.000 0.282 58 K C -1.039 175.566 176.600 0.008 0.000 1.056 58 K CA 0.241 56.509 56.287 -0.031 0.000 1.035 58 K CB 0.438 32.919 32.500 -0.031 0.000 0.921 58 K HN 0.663 nan 8.250 nan 0.000 0.472 59 A N 3.601 126.433 122.820 0.019 0.000 2.450 59 A HA 0.330 4.650 4.320 0.000 0.000 0.255 59 A C -0.497 177.089 177.584 0.004 0.000 1.096 59 A CA 0.012 52.108 52.037 0.098 0.000 0.778 59 A CB 0.282 19.395 19.000 0.189 0.000 1.031 59 A HN 0.629 nan 8.150 nan 0.000 0.494 60 S N 1.633 117.391 115.700 0.097 0.000 2.689 60 S HA 0.614 5.084 4.470 0.000 0.000 0.274 60 S C -0.998 173.704 174.600 0.169 0.000 1.176 60 S CA -0.482 57.712 58.200 -0.009 0.000 1.014 60 S CB 0.608 63.807 63.200 -0.002 0.000 1.071 60 S HN 1.205 nan 8.310 nan 0.000 0.478 61 W N 0.000 121.296 121.300 -0.007 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.342 57.345 -0.005 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