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 3knj_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 0.026 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 R N -0.184 120.332 120.500 0.027 0.000 2.977 3 R HA 0.188 4.528 4.340 0.000 0.000 0.161 3 R C 1.756 178.075 176.300 0.032 0.000 0.805 3 R CA 0.771 56.889 56.100 0.030 0.000 1.044 3 R CB -0.016 30.298 30.300 0.023 0.000 1.433 3 R HN 0.269 nan 8.270 nan 0.000 0.570 4 K N 1.295 121.710 120.400 0.024 0.000 2.009 4 K HA 0.032 4.352 4.320 0.000 0.000 0.210 4 K C 1.722 178.337 176.600 0.024 0.000 1.049 4 K CA 2.089 58.389 56.287 0.021 0.000 0.929 4 K CB -0.411 32.098 32.500 0.015 0.000 0.714 4 K HN 0.278 nan 8.250 nan 0.000 0.440 5 A N 0.359 123.195 122.820 0.026 0.000 1.933 5 A HA -0.081 4.239 4.320 0.000 0.000 0.218 5 A C 2.253 179.863 177.584 0.042 0.000 1.175 5 A CA 1.483 53.538 52.037 0.029 0.000 0.628 5 A CB -0.617 18.400 19.000 0.028 0.000 0.814 5 A HN 0.315 nan 8.150 nan 0.000 0.444 6 L N -0.110 121.147 121.223 0.057 0.000 2.005 6 L HA -0.165 4.175 4.340 0.000 0.000 0.207 6 L C 2.659 179.585 176.870 0.093 0.000 1.072 6 L CA 1.729 56.625 54.840 0.093 0.000 0.744 6 L CB -0.609 41.511 42.059 0.102 0.000 0.895 6 L HN 0.678 nan 8.230 nan 0.000 0.433 7 I N -2.522 118.089 120.570 0.069 0.000 2.361 7 I HA -0.233 3.937 4.170 0.000 0.000 0.251 7 I C 2.275 178.403 176.117 0.017 0.000 1.133 7 I CA 1.494 62.825 61.300 0.052 0.000 1.413 7 I CB -0.289 37.734 38.000 0.039 0.000 1.073 7 I HN 0.170 nan 8.210 nan 0.000 0.424 8 E N 1.643 121.852 120.200 0.015 0.000 2.072 8 E HA -0.165 4.185 4.350 0.000 0.000 0.190 8 E C 2.154 178.746 176.600 -0.014 0.000 0.982 8 E CA 1.224 57.623 56.400 -0.001 0.000 0.803 8 E CB -0.128 29.574 29.700 0.005 0.000 0.755 8 E HN 0.503 nan 8.360 nan 0.000 0.453 9 K N -0.401 119.998 120.400 -0.003 0.000 2.365 9 K HA 0.061 4.381 4.320 0.000 0.000 0.199 9 K C 1.181 177.736 176.600 -0.074 0.000 1.045 9 K CA 0.765 57.043 56.287 -0.015 0.000 0.962 9 K CB -0.029 32.485 32.500 0.024 0.000 0.759 9 K HN 0.097 nan 8.250 nan 0.000 0.469 10 A N 0.842 123.607 122.820 -0.092 0.000 2.236 10 A HA -0.024 4.296 4.320 0.000 0.000 0.214 10 A C 0.893 178.369 177.584 -0.180 0.000 1.287 10 A CA 0.617 52.516 52.037 -0.229 0.000 0.909 10 A CB -0.159 18.757 19.000 -0.139 0.000 0.839 10 A HN 0.298 nan 8.150 nan 0.000 0.486 11 K N -1.170 119.157 120.400 -0.120 0.000 2.550 11 K HA 0.109 4.429 4.320 0.000 0.000 0.205 11 K C -0.225 176.328 176.600 -0.079 0.000 1.429 11 K CA -0.044 56.190 56.287 -0.089 0.000 0.997 11 K CB 0.634 33.101 32.500 -0.056 0.000 1.328 11 K HN 0.262 nan 8.250 nan 0.000 0.546 12 R N 1.776 122.232 120.500 -0.074 0.000 2.296 12 R HA 0.180 4.520 4.340 0.000 0.000 0.327 12 R C 0.417 176.675 176.300 -0.071 0.000 1.137 12 R CA 0.033 56.097 56.100 -0.061 0.000 1.020 12 R CB 0.551 30.824 30.300 -0.045 0.000 1.110 12 R HN -0.045 nan 8.270 nan 0.000 0.499 13 T N 2.679 117.189 114.554 -0.073 0.000 2.995 13 T HA -0.032 4.318 4.350 0.000 0.000 0.269 13 T C -0.861 173.792 174.700 -0.078 0.000 1.091 13 T CA 0.229 62.285 62.100 -0.072 0.000 1.128 13 T CB -0.439 68.390 68.868 -0.064 0.000 0.891 13 T HN 0.435 nan 8.240 nan 0.000 0.492 14 P HA -0.234 nan 4.420 nan 0.000 0.237 14 P C 0.359 177.539 177.300 -0.200 0.000 1.042 14 P CA 1.774 64.805 63.100 -0.114 0.000 1.029 14 P CB 0.003 31.651 31.700 -0.086 0.000 0.696 15 K N -1.665 118.603 120.400 -0.220 0.000 2.208 15 K HA 0.302 4.622 4.320 0.000 0.000 0.247 15 K C -0.038 176.353 176.600 -0.348 0.000 0.953 15 K CA -1.200 54.791 56.287 -0.493 0.000 0.837 15 K CB 0.654 32.922 32.500 -0.386 0.000 1.131 15 K HN -0.125 nan 8.250 nan 0.000 0.431 16 F N 1.968 121.925 119.950 0.011 0.000 1.854 16 F HA -0.275 4.252 4.527 0.000 0.000 0.397 16 F C 1.619 177.429 175.800 0.017 0.000 0.907 16 F CA 0.526 58.535 58.000 0.014 0.000 0.856 16 F CB -1.004 38.007 39.000 0.017 0.000 0.679 16 F HN 0.572 nan 8.300 nan 0.000 0.556 17 K N 0.432 120.898 120.400 0.109 0.000 2.448 17 K HA -0.197 4.123 4.320 0.000 0.000 0.200 17 K C 1.324 177.985 176.600 0.101 0.000 1.045 17 K CA 1.733 58.064 56.287 0.074 0.000 0.933 17 K CB -0.645 31.884 32.500 0.048 0.000 0.755 17 K HN 0.554 nan 8.250 nan 0.000 0.481 18 V N 0.968 120.968 119.914 0.144 0.000 2.261 18 V HA -0.202 3.918 4.120 0.000 0.000 0.246 18 V C 1.750 177.927 176.094 0.138 0.000 1.047 18 V CA 1.510 63.884 62.300 0.123 0.000 1.015 18 V CB -0.747 31.143 31.823 0.112 0.000 0.642 18 V HN 0.300 nan 8.190 nan 0.000 0.446 19 R N 1.162 121.765 120.500 0.172 0.000 4.218 19 R HA 0.369 4.709 4.340 0.000 0.000 0.208 19 R C 0.224 176.640 176.300 0.193 0.000 2.100 19 R CA 0.261 56.477 56.100 0.194 0.000 1.727 19 R CB -0.553 29.870 30.300 0.205 0.000 1.186 19 R HN 0.603 nan 8.270 nan 0.000 0.645 20 A N 0.672 123.592 122.820 0.167 0.000 2.330 20 A HA 0.719 5.039 4.320 0.000 0.000 0.329 20 A C -0.812 176.899 177.584 0.212 0.000 1.135 20 A CA -0.656 51.423 52.037 0.071 0.000 0.817 20 A CB 0.861 19.876 19.000 0.025 0.000 1.269 20 A HN 0.387 nan 8.150 nan 0.000 0.469 21 Y N -2.071 118.249 120.300 0.033 0.000 2.852 21 Y HA 0.615 5.165 4.550 0.000 0.000 0.350 21 Y C 0.043 175.964 175.900 0.036 0.000 1.272 21 Y CA -0.586 57.535 58.100 0.035 0.000 1.086 21 Y CB 0.154 38.635 38.460 0.036 0.000 1.408 21 Y HN 0.867 nan 8.280 nan 0.000 0.447 22 T N -0.422 114.325 114.554 0.321 0.000 2.770 22 T HA 0.698 5.048 4.350 0.000 0.000 0.281 22 T C -0.247 174.615 174.700 0.270 0.000 0.981 22 T CA -0.457 61.767 62.100 0.207 0.000 0.955 22 T CB 1.383 70.361 68.868 0.183 0.000 1.060 22 T HN 0.911 nan 8.240 nan 0.000 0.531 23 R N -0.300 120.297 120.500 0.161 0.000 2.549 23 R HA 0.191 4.531 4.340 0.000 0.000 0.169 23 R C -0.509 175.844 176.300 0.089 0.000 1.299 23 R CA -0.283 55.905 56.100 0.146 0.000 0.817 23 R CB -0.906 29.474 30.300 0.133 0.000 1.406 23 R HN 1.103 nan 8.270 nan 0.000 0.483 24 C N 2.810 122.162 119.300 0.087 0.000 0.644 24 C HA -0.154 4.306 4.460 0.000 0.000 0.543 24 C C 2.197 177.210 174.990 0.038 0.000 1.158 24 C CA 0.720 59.773 59.018 0.058 0.000 2.104 24 C CB -1.464 26.303 27.740 0.044 0.000 3.556 24 C HN 0.669 nan 8.230 nan 0.000 0.410 25 V N 7.237 127.170 119.914 0.031 0.000 2.265 25 V HA -0.374 3.746 4.120 0.000 0.000 0.259 25 V C 2.406 178.506 176.094 0.011 0.000 1.084 25 V CA 3.131 65.441 62.300 0.016 0.000 1.076 25 V CB -0.849 30.980 31.823 0.010 0.000 0.680 25 V HN 0.994 nan 8.190 nan 0.000 0.452 26 R N 0.725 121.229 120.500 0.007 0.000 2.062 26 R HA 0.015 4.355 4.340 0.000 0.000 0.213 26 R C 1.374 177.680 176.300 0.010 0.000 1.214 26 R CA 0.858 56.960 56.100 0.004 0.000 0.951 26 R CB -1.285 29.012 30.300 -0.005 0.000 0.804 26 R HN 0.563 nan 8.270 nan 0.000 0.473 27 C N 1.539 120.845 119.300 0.010 0.000 2.642 27 C HA 0.444 4.904 4.460 0.000 0.000 0.420 27 C C 1.660 176.668 174.990 0.030 0.000 1.349 27 C CA -0.870 58.158 59.018 0.016 0.000 1.821 27 C CB -0.033 27.715 27.740 0.013 0.000 2.637 27 C HN 0.695 nan 8.230 nan 0.000 0.605 28 G N 1.509 110.329 108.800 0.034 0.000 3.302 28 G HA2 0.020 3.980 3.960 0.000 0.000 0.220 28 G HA3 0.020 3.980 3.960 0.000 0.000 0.220 28 G C 0.662 175.601 174.900 0.065 0.000 1.297 28 G CA -0.248 44.882 45.100 0.051 0.000 1.213 28 G HN 0.847 nan 8.290 nan 0.000 0.508 29 R N 0.560 121.094 120.500 0.056 0.000 2.446 29 R HA 0.294 4.634 4.340 0.000 0.000 0.325 29 R C 1.356 177.707 176.300 0.084 0.000 0.997 29 R CA 0.507 56.641 56.100 0.058 0.000 1.010 29 R CB 0.386 30.714 30.300 0.046 0.000 0.946 29 R HN 0.079 nan 8.270 nan 0.000 0.422 30 A N 5.070 127.937 122.820 0.078 0.000 2.195 30 A HA 0.158 4.478 4.320 0.000 0.000 0.210 30 A C 0.560 178.176 177.584 0.053 0.000 1.165 30 A CA 0.451 52.538 52.037 0.084 0.000 0.806 30 A CB 0.111 19.124 19.000 0.021 0.000 0.847 30 A HN 0.618 nan 8.150 nan 0.000 0.482 31 R N -1.309 119.221 120.500 0.051 0.000 2.782 31 R HA 0.448 4.788 4.340 0.000 0.000 0.258 31 R C 0.113 176.469 176.300 0.093 0.000 1.055 31 R CA -0.184 55.948 56.100 0.053 0.000 1.065 31 R CB 0.956 31.276 30.300 0.033 0.000 1.172 31 R HN 0.189 nan 8.270 nan 0.000 0.510 32 S N 0.342 116.109 115.700 0.111 0.000 3.280 32 S HA -0.127 4.343 4.470 0.000 0.000 0.349 32 S C -0.504 174.253 174.600 0.263 0.000 0.936 32 S CA 0.282 58.595 58.200 0.188 0.000 1.301 32 S CB -0.943 62.359 63.200 0.170 0.000 0.907 32 S HN 0.396 nan 8.310 nan 0.000 0.516 33 V N 2.559 122.634 119.914 0.269 0.000 2.325 33 V HA 0.531 4.651 4.120 0.000 0.000 0.280 33 V C -0.282 176.052 176.094 0.399 0.000 1.016 33 V CA -1.172 61.301 62.300 0.289 0.000 0.818 33 V CB 0.506 32.440 31.823 0.185 0.000 1.019 33 V HN 0.352 nan 8.190 nan 0.000 0.434 34 Y N 4.985 125.376 120.300 0.151 0.000 2.637 34 Y HA 0.254 4.804 4.550 0.000 0.000 0.350 34 Y C 1.946 177.968 175.900 0.204 0.000 1.069 34 Y CA -0.660 57.563 58.100 0.205 0.000 1.397 34 Y CB 0.318 38.971 38.460 0.323 0.000 1.163 34 Y HN 0.825 nan 8.280 nan 0.000 0.527 35 R N 1.644 122.315 120.500 0.285 0.000 2.119 35 R HA -0.306 4.034 4.340 0.000 0.000 0.246 35 R C 1.794 178.206 176.300 0.186 0.000 1.146 35 R CA 2.161 58.378 56.100 0.195 0.000 0.962 35 R CB -1.106 29.277 30.300 0.139 0.000 0.863 35 R HN 0.551 nan 8.270 nan 0.000 0.442 36 F N 0.848 120.849 119.950 0.084 0.000 2.126 36 F HA -0.114 4.413 4.527 0.000 0.000 0.299 36 F C 1.511 177.269 175.800 -0.069 0.000 1.096 36 F CA 1.412 59.390 58.000 -0.037 0.000 1.255 36 F CB -0.136 38.785 39.000 -0.132 0.000 0.997 36 F HN -0.040 nan 8.300 nan 0.000 0.479 37 F N 0.327 120.225 119.950 -0.087 0.000 2.446 37 F HA 0.281 4.808 4.527 0.000 0.000 0.292 37 F C 2.220 177.944 175.800 -0.127 0.000 1.096 37 F CA 1.035 58.894 58.000 -0.235 0.000 1.438 37 F CB -0.498 38.510 39.000 0.013 0.000 1.107 37 F HN 0.145 nan 8.300 nan 0.000 0.546 38 G N 0.817 109.729 108.800 0.187 0.000 2.159 38 G HA2 -0.265 3.695 3.960 0.000 0.000 0.256 38 G HA3 -0.265 3.695 3.960 0.000 0.000 0.256 38 G C 0.156 175.112 174.900 0.093 0.000 0.977 38 G CA 0.155 45.320 45.100 0.110 0.000 0.652 38 G HN 0.252 nan 8.290 nan 0.000 0.531 39 L N 0.770 122.049 121.223 0.094 0.000 2.357 39 L HA 0.581 4.921 4.340 0.000 0.000 0.273 39 L C 1.778 178.628 176.870 -0.033 0.000 1.080 39 L CA -0.843 53.984 54.840 -0.023 0.000 0.803 39 L CB 0.935 42.897 42.059 -0.162 0.000 1.174 39 L HN 0.471 nan 8.230 nan 0.000 0.443 40 C N 1.636 120.917 119.300 -0.032 0.000 2.580 40 C HA 0.328 4.788 4.460 0.000 0.000 0.371 40 C C 1.961 176.903 174.990 -0.081 0.000 1.308 40 C CA -0.755 58.263 59.018 0.001 0.000 2.428 40 C CB 1.021 28.768 27.740 0.012 0.000 2.529 40 C HN 1.065 nan 8.230 nan 0.000 0.657 41 R N 2.573 123.055 120.500 -0.029 0.000 2.235 41 R HA -0.211 4.129 4.340 0.000 0.000 0.222 41 R C 1.819 178.054 176.300 -0.108 0.000 1.095 41 R CA 2.588 58.641 56.100 -0.078 0.000 0.863 41 R CB -1.054 29.282 30.300 0.059 0.000 0.824 41 R HN 0.824 nan 8.270 nan 0.000 0.432 42 I N 0.434 120.980 120.570 -0.040 0.000 2.181 42 I HA -0.374 3.796 4.170 0.000 0.000 0.247 42 I C 2.603 178.687 176.117 -0.055 0.000 1.081 42 I CA 1.761 63.042 61.300 -0.032 0.000 1.340 42 I CB -1.284 36.709 38.000 -0.012 0.000 1.036 42 I HN 0.372 nan 8.210 nan 0.000 0.417 43 C N 1.016 120.275 119.300 -0.068 0.000 2.403 43 C HA -0.153 4.307 4.460 0.000 0.000 0.277 43 C C 2.852 177.762 174.990 -0.134 0.000 1.248 43 C CA 1.142 60.113 59.018 -0.077 0.000 1.762 43 C CB -1.219 26.482 27.740 -0.065 0.000 2.014 43 C HN 0.678 nan 8.230 nan 0.000 0.486 44 L N 1.896 122.988 121.223 -0.219 0.000 2.017 44 L HA -0.108 4.232 4.340 0.000 0.000 0.208 44 L C 2.545 179.271 176.870 -0.240 0.000 1.073 44 L CA 2.163 56.792 54.840 -0.353 0.000 0.745 44 L CB -1.139 40.595 42.059 -0.541 0.000 0.894 44 L HN 0.287 nan 8.230 nan 0.000 0.432 45 R N -0.264 120.156 120.500 -0.133 0.000 2.088 45 R HA -0.207 4.133 4.340 0.000 0.000 0.232 45 R C 2.117 178.507 176.300 0.151 0.000 1.136 45 R CA 2.053 58.154 56.100 0.003 0.000 0.926 45 R CB -0.434 29.919 30.300 0.088 0.000 0.837 45 R HN 0.595 nan 8.270 nan 0.000 0.429 46 E N 0.275 120.529 120.200 0.090 0.000 2.041 46 E HA -0.309 4.041 4.350 0.000 0.000 0.227 46 E C 2.002 178.645 176.600 0.070 0.000 1.039 46 E CA 2.458 58.900 56.400 0.071 0.000 0.904 46 E CB -0.505 29.192 29.700 -0.005 0.000 0.808 46 E HN 0.307 nan 8.360 nan 0.000 0.510 47 L N 0.480 121.696 121.223 -0.011 0.000 1.991 47 L HA -0.334 4.006 4.340 0.000 0.000 0.221 47 L C 2.677 179.528 176.870 -0.032 0.000 1.079 47 L CA 1.435 56.258 54.840 -0.029 0.000 0.778 47 L CB -1.014 41.001 42.059 -0.074 0.000 0.893 47 L HN 0.285 nan 8.230 nan 0.000 0.437 48 A N -0.601 122.157 122.820 -0.103 0.000 1.929 48 A HA -0.312 4.008 4.320 0.000 0.000 0.221 48 A C 2.154 179.676 177.584 -0.103 0.000 1.211 48 A CA 2.296 54.247 52.037 -0.144 0.000 0.657 48 A CB -1.136 17.723 19.000 -0.236 0.000 0.827 48 A HN 0.547 nan 8.150 nan 0.000 0.462 49 H N -0.421 118.619 119.070 -0.049 0.000 2.353 49 H HA -0.066 4.490 4.556 0.000 0.000 0.300 49 H C 1.909 177.224 175.328 -0.021 0.000 1.090 49 H CA 1.776 57.807 56.048 -0.029 0.000 1.327 49 H CB -0.127 29.617 29.762 -0.030 0.000 1.383 49 H HN 0.580 nan 8.280 nan 0.000 0.508 50 K N -0.272 120.190 120.400 0.103 0.000 2.362 50 K HA -0.031 4.289 4.320 0.000 0.000 0.200 50 K C 1.392 178.010 176.600 0.029 0.000 1.046 50 K CA 0.626 56.943 56.287 0.050 0.000 0.952 50 K CB 0.309 32.826 32.500 0.028 0.000 0.753 50 K HN 0.434 nan 8.250 nan 0.000 0.466 51 G N 1.567 110.377 108.800 0.017 0.000 2.179 51 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 51 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 51 G C 0.607 175.516 174.900 0.015 0.000 0.977 51 G CA 0.423 45.531 45.100 0.013 0.000 0.641 51 G HN 0.421 nan 8.290 nan 0.000 0.533 52 Q N -0.463 119.342 119.800 0.009 0.000 2.541 52 Q HA 0.206 4.546 4.340 0.000 0.000 0.215 52 Q C 0.845 176.856 176.000 0.018 0.000 0.977 52 Q CA 0.458 56.268 55.803 0.011 0.000 0.934 52 Q CB 0.086 28.825 28.738 0.002 0.000 0.988 52 Q HN 0.594 nan 8.270 nan 0.000 0.521 53 L N 2.323 123.556 121.223 0.016 0.000 2.277 53 L HA 0.359 4.699 4.340 0.000 0.000 0.284 53 L C -2.326 174.604 176.870 0.101 0.000 1.028 53 L CA -2.247 52.626 54.840 0.055 0.000 0.835 53 L CB 0.736 42.767 42.059 -0.046 0.000 1.215 53 L HN -0.244 nan 8.230 nan 0.000 0.425 54 P HA 0.005 nan 4.420 nan 0.000 0.256 54 P C 0.979 178.359 177.300 0.133 0.000 1.189 54 P CA 0.651 63.817 63.100 0.109 0.000 0.808 54 P CB 0.481 32.239 31.700 0.097 0.000 0.793 55 G N 2.360 111.218 108.800 0.097 0.000 2.155 55 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 55 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 55 G C 0.243 175.209 174.900 0.111 0.000 0.983 55 G CA -0.083 45.072 45.100 0.092 0.000 0.676 55 G HN 0.490 nan 8.290 nan 0.000 0.528 56 V N 2.130 122.121 119.914 0.129 0.000 2.096 56 V HA 0.294 4.414 4.120 0.000 0.000 0.259 56 V C 1.351 177.475 176.094 0.049 0.000 1.420 56 V CA -0.056 62.322 62.300 0.130 0.000 1.336 56 V CB 0.040 31.955 31.823 0.152 0.000 1.394 56 V HN 0.564 nan 8.190 nan 0.000 0.494 57 R N 1.962 122.491 120.500 0.048 0.000 2.863 57 R HA 0.135 4.475 4.340 0.000 0.000 0.273 57 R C 0.504 176.809 176.300 0.009 0.000 1.057 57 R CA -0.495 55.619 56.100 0.024 0.000 1.191 57 R CB 0.391 30.714 30.300 0.037 0.000 1.104 57 R HN 0.249 nan 8.270 nan 0.000 0.519 58 K N 2.100 122.496 120.400 -0.007 0.000 2.250 58 K HA 0.165 4.485 4.320 0.000 0.000 0.285 58 K C -0.678 175.947 176.600 0.042 0.000 1.097 58 K CA 0.065 56.340 56.287 -0.019 0.000 0.913 58 K CB 0.412 32.889 32.500 -0.038 0.000 1.179 58 K HN 0.649 nan 8.250 nan 0.000 0.462 59 A N 2.609 125.482 122.820 0.088 0.000 2.482 59 A HA 0.256 4.576 4.320 0.000 0.000 0.249 59 A C 0.090 177.780 177.584 0.176 0.000 1.114 59 A CA 0.454 52.606 52.037 0.191 0.000 0.797 59 A CB 0.135 19.334 19.000 0.331 0.000 1.067 59 A HN 0.775 nan 8.150 nan 0.000 0.514 60 S N -1.265 114.634 115.700 0.332 0.000 2.756 60 S HA 0.464 4.934 4.470 0.000 0.000 0.295 60 S C -1.281 173.569 174.600 0.417 0.000 0.945 60 S CA 0.204 58.511 58.200 0.178 0.000 0.838 60 S CB -0.471 62.769 63.200 0.066 0.000 1.042 60 S HN 2.100 nan 8.310 nan 0.000 0.467 61 W N 0.000 121.303 121.300 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 0.004 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