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 3huy_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 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 R N 0.076 120.590 120.500 0.024 0.000 3.069 3 R HA 0.250 4.590 4.340 0.000 0.000 0.141 3 R C 1.785 178.098 176.300 0.021 0.000 1.845 3 R CA 0.670 56.785 56.100 0.025 0.000 1.419 3 R CB -0.183 30.129 30.300 0.020 0.000 1.346 3 R HN 0.222 nan 8.270 nan 0.000 0.467 4 K N 1.242 121.651 120.400 0.015 0.000 2.107 4 K HA -0.140 4.180 4.320 0.000 0.000 0.211 4 K C 1.757 178.363 176.600 0.011 0.000 1.049 4 K CA 2.196 58.489 56.287 0.010 0.000 0.927 4 K CB -0.566 31.938 32.500 0.007 0.000 0.714 4 K HN 0.399 nan 8.250 nan 0.000 0.452 5 A N 0.213 123.042 122.820 0.015 0.000 1.883 5 A HA -0.146 4.174 4.320 0.000 0.000 0.217 5 A C 2.233 179.831 177.584 0.023 0.000 1.186 5 A CA 1.732 53.779 52.037 0.017 0.000 0.624 5 A CB -0.625 18.387 19.000 0.020 0.000 0.822 5 A HN 0.319 nan 8.150 nan 0.000 0.444 6 L N -0.240 121.003 121.223 0.033 0.000 1.960 6 L HA -0.111 4.229 4.340 0.000 0.000 0.209 6 L C 2.605 179.490 176.870 0.026 0.000 1.090 6 L CA 1.510 56.380 54.840 0.049 0.000 0.759 6 L CB -0.669 41.433 42.059 0.072 0.000 0.892 6 L HN 0.648 nan 8.230 nan 0.000 0.436 7 I N -1.825 118.758 120.570 0.022 0.000 2.244 7 I HA -0.397 3.773 4.170 0.000 0.000 0.252 7 I C 2.171 178.272 176.117 -0.026 0.000 1.062 7 I CA 2.060 63.358 61.300 -0.002 0.000 1.342 7 I CB -0.548 37.455 38.000 0.004 0.000 1.031 7 I HN 0.377 nan 8.210 nan 0.000 0.433 8 E N 1.567 121.758 120.200 -0.015 0.000 2.051 8 E HA -0.149 4.201 4.350 0.000 0.000 0.189 8 E C 2.178 178.759 176.600 -0.032 0.000 0.979 8 E CA 1.250 57.637 56.400 -0.021 0.000 0.803 8 E CB -0.147 29.547 29.700 -0.010 0.000 0.761 8 E HN 0.513 nan 8.360 nan 0.000 0.451 9 K N -0.422 119.966 120.400 -0.019 0.000 2.504 9 K HA 0.040 4.360 4.320 0.000 0.000 0.195 9 K C 1.180 177.747 176.600 -0.054 0.000 1.036 9 K CA 0.738 57.016 56.287 -0.016 0.000 0.984 9 K CB -0.010 32.501 32.500 0.018 0.000 0.788 9 K HN 0.135 nan 8.250 nan 0.000 0.488 10 A N 0.731 123.480 122.820 -0.118 0.000 2.238 10 A HA 0.007 4.327 4.320 0.000 0.000 0.208 10 A C 1.215 178.632 177.584 -0.277 0.000 1.177 10 A CA 0.376 52.218 52.037 -0.325 0.000 0.804 10 A CB 0.012 18.752 19.000 -0.433 0.000 0.823 10 A HN 0.236 nan 8.150 nan 0.000 0.482 11 K N -0.165 120.148 120.400 -0.145 0.000 2.167 11 K HA 0.118 4.438 4.320 0.000 0.000 0.214 11 K C -0.020 176.533 176.600 -0.078 0.000 1.024 11 K CA 0.038 56.263 56.287 -0.104 0.000 0.951 11 K CB -0.134 32.325 32.500 -0.068 0.000 0.907 11 K HN 0.179 nan 8.250 nan 0.000 0.459 12 R N 2.199 122.666 120.500 -0.056 0.000 2.473 12 R HA -0.002 4.338 4.340 0.000 0.000 0.315 12 R C 0.713 176.988 176.300 -0.041 0.000 0.972 12 R CA 0.354 56.429 56.100 -0.043 0.000 1.047 12 R CB -0.163 30.116 30.300 -0.034 0.000 0.932 12 R HN 0.262 nan 8.270 nan 0.000 0.411 13 T N 3.427 117.959 114.554 -0.037 0.000 3.067 13 T HA 0.038 4.388 4.350 0.000 0.000 0.257 13 T C -0.987 173.691 174.700 -0.037 0.000 1.105 13 T CA -0.168 61.919 62.100 -0.021 0.000 1.104 13 T CB -0.329 68.534 68.868 -0.009 0.000 0.925 13 T HN 0.466 nan 8.240 nan 0.000 0.498 14 P HA -0.248 nan 4.420 nan 0.000 0.261 14 P C 0.007 177.181 177.300 -0.210 0.000 0.777 14 P CA 1.459 64.493 63.100 -0.110 0.000 1.055 14 P CB -0.085 31.558 31.700 -0.095 0.000 0.836 15 K N 1.135 121.354 120.400 -0.301 0.000 2.402 15 K HA 0.088 4.409 4.320 0.000 0.000 0.279 15 K C 0.137 176.349 176.600 -0.647 0.000 1.082 15 K CA 0.605 56.440 56.287 -0.754 0.000 1.080 15 K CB -1.379 30.760 32.500 -0.601 0.000 0.899 15 K HN 0.260 nan 8.250 nan 0.000 0.469 16 F N -0.209 119.753 119.950 0.021 0.000 2.012 16 F HA -0.319 4.208 4.527 0.000 0.000 0.393 16 F C 1.400 177.217 175.800 0.028 0.000 1.147 16 F CA 0.686 58.699 58.000 0.022 0.000 1.266 16 F CB -0.563 38.450 39.000 0.022 0.000 2.028 16 F HN 0.610 nan 8.300 nan 0.000 0.726 17 K N 0.410 120.915 120.400 0.174 0.000 2.288 17 K HA 0.081 4.401 4.320 0.000 0.000 0.201 17 K C 1.402 178.078 176.600 0.126 0.000 1.048 17 K CA 1.533 57.887 56.287 0.111 0.000 0.956 17 K CB -0.270 32.278 32.500 0.080 0.000 0.746 17 K HN 0.610 nan 8.250 nan 0.000 0.461 18 V N -0.193 119.814 119.914 0.155 0.000 2.295 18 V HA -0.167 3.953 4.120 0.000 0.000 0.246 18 V C 2.018 178.200 176.094 0.146 0.000 1.049 18 V CA 1.337 63.711 62.300 0.124 0.000 1.024 18 V CB -0.927 30.949 31.823 0.088 0.000 0.648 18 V HN 0.236 nan 8.190 nan 0.000 0.447 19 R N 1.425 122.041 120.500 0.193 0.000 2.397 19 R HA 0.195 4.535 4.340 0.000 0.000 0.213 19 R C 0.949 177.435 176.300 0.310 0.000 1.102 19 R CA 0.577 56.808 56.100 0.218 0.000 1.040 19 R CB -0.593 29.852 30.300 0.241 0.000 0.844 19 R HN 0.707 nan 8.270 nan 0.000 0.478 20 A N 0.923 123.891 122.820 0.247 0.000 2.302 20 A HA 0.476 4.796 4.320 0.000 0.000 0.285 20 A C -0.696 177.114 177.584 0.378 0.000 1.105 20 A CA -0.370 51.803 52.037 0.228 0.000 0.816 20 A CB 0.354 19.412 19.000 0.098 0.000 1.067 20 A HN 0.296 nan 8.150 nan 0.000 0.489 21 Y N -1.723 118.597 120.300 0.032 0.000 2.521 21 Y HA 0.521 5.071 4.550 0.000 0.000 0.328 21 Y C 0.101 176.022 175.900 0.035 0.000 1.151 21 Y CA -0.922 57.197 58.100 0.033 0.000 1.054 21 Y CB -0.272 38.207 38.460 0.031 0.000 1.338 21 Y HN 0.832 nan 8.280 nan 0.000 0.453 22 T N -0.228 114.408 114.554 0.138 0.000 2.791 22 T HA 0.385 4.735 4.350 0.000 0.000 0.323 22 T C 0.190 174.936 174.700 0.077 0.000 1.082 22 T CA -0.183 61.964 62.100 0.078 0.000 1.084 22 T CB 0.908 69.844 68.868 0.112 0.000 0.992 22 T HN 0.887 nan 8.240 nan 0.000 0.547 23 R N 0.276 120.803 120.500 0.044 0.000 2.499 23 R HA 0.257 4.597 4.340 0.000 0.000 0.252 23 R C -0.032 176.294 176.300 0.044 0.000 1.309 23 R CA -0.157 55.970 56.100 0.044 0.000 1.425 23 R CB -0.636 29.648 30.300 -0.027 0.000 1.392 23 R HN 1.052 nan 8.270 nan 0.000 0.766 24 C N 2.005 121.346 119.300 0.068 0.000 2.496 24 C HA -0.185 4.275 4.460 0.000 0.000 0.183 24 C C 2.080 177.089 174.990 0.031 0.000 1.408 24 C CA 0.628 59.681 59.018 0.057 0.000 2.475 24 C CB -2.111 25.661 27.740 0.052 0.000 1.572 24 C HN 0.704 nan 8.230 nan 0.000 0.307 25 V N 5.513 125.443 119.914 0.028 0.000 2.408 25 V HA -0.476 3.644 4.120 0.000 0.000 0.236 25 V C 2.485 178.583 176.094 0.006 0.000 1.064 25 V CA 3.473 65.781 62.300 0.013 0.000 1.095 25 V CB -1.115 30.718 31.823 0.016 0.000 0.921 25 V HN 0.996 nan 8.190 nan 0.000 0.474 26 R N 0.992 121.495 120.500 0.005 0.000 2.094 26 R HA -0.039 4.301 4.340 0.000 0.000 0.214 26 R C 1.519 177.820 176.300 0.002 0.000 1.174 26 R CA 1.133 57.233 56.100 -0.001 0.000 0.919 26 R CB -1.305 28.989 30.300 -0.009 0.000 0.795 26 R HN 0.702 nan 8.270 nan 0.000 0.465 27 C N 1.709 121.010 119.300 0.002 0.000 2.657 27 C HA 0.467 4.927 4.460 0.000 0.000 0.404 27 C C 1.636 176.637 174.990 0.019 0.000 1.369 27 C CA -0.899 58.124 59.018 0.007 0.000 1.665 27 C CB -0.328 27.415 27.740 0.004 0.000 2.453 27 C HN 0.678 nan 8.230 nan 0.000 0.599 28 G N 3.420 112.232 108.800 0.019 0.000 3.024 28 G HA2 -0.080 3.880 3.960 0.000 0.000 0.202 28 G HA3 -0.080 3.880 3.960 0.000 0.000 0.202 28 G C 0.795 175.725 174.900 0.049 0.000 1.195 28 G CA -0.084 45.032 45.100 0.028 0.000 0.924 28 G HN 0.967 nan 8.290 nan 0.000 0.500 29 R N -0.337 120.193 120.500 0.050 0.000 2.640 29 R HA 0.341 4.681 4.340 0.000 0.000 0.270 29 R C 1.225 177.582 176.300 0.096 0.000 1.024 29 R CA 0.888 57.027 56.100 0.065 0.000 1.085 29 R CB 0.645 30.979 30.300 0.056 0.000 0.963 29 R HN 0.017 nan 8.270 nan 0.000 0.426 30 A N 4.699 127.587 122.820 0.114 0.000 1.970 30 A HA 0.234 4.554 4.320 0.000 0.000 0.204 30 A C 0.203 177.859 177.584 0.119 0.000 1.325 30 A CA 0.078 52.214 52.037 0.166 0.000 0.767 30 A CB 0.009 19.125 19.000 0.194 0.000 0.949 30 A HN 0.644 nan 8.150 nan 0.000 0.481 31 R N 0.499 121.045 120.500 0.078 0.000 2.491 31 R HA 0.332 4.672 4.340 0.000 0.000 0.283 31 R C 0.029 176.373 176.300 0.072 0.000 1.072 31 R CA 0.688 56.822 56.100 0.057 0.000 1.048 31 R CB 0.260 30.581 30.300 0.036 0.000 0.983 31 R HN 0.433 nan 8.270 nan 0.000 0.450 32 S N 0.779 116.517 115.700 0.063 0.000 3.578 32 S HA -0.122 4.348 4.470 0.000 0.000 0.449 32 S C -0.534 174.163 174.600 0.162 0.000 0.853 32 S CA 0.267 58.518 58.200 0.084 0.000 1.348 32 S CB -0.839 62.420 63.200 0.098 0.000 0.907 32 S HN 0.522 nan 8.310 nan 0.000 0.627 33 V N 2.739 122.743 119.914 0.149 0.000 2.483 33 V HA 0.728 4.848 4.120 0.000 0.000 0.297 33 V C -0.233 176.010 176.094 0.249 0.000 1.027 33 V CA -1.196 61.245 62.300 0.234 0.000 0.855 33 V CB 0.919 32.843 31.823 0.169 0.000 0.995 33 V HN 0.400 nan 8.190 nan 0.000 0.424 34 Y N 3.384 123.761 120.300 0.129 0.000 2.309 34 Y HA 0.505 5.055 4.550 0.000 0.000 0.327 34 Y C 1.695 177.704 175.900 0.182 0.000 1.172 34 Y CA -0.612 57.592 58.100 0.173 0.000 1.280 34 Y CB 1.069 39.685 38.460 0.260 0.000 1.234 34 Y HN 0.644 nan 8.280 nan 0.000 0.512 35 R N 1.496 122.170 120.500 0.290 0.000 2.056 35 R HA -0.133 4.207 4.340 0.000 0.000 0.227 35 R C 1.909 178.360 176.300 0.253 0.000 1.149 35 R CA 1.402 57.630 56.100 0.213 0.000 0.937 35 R CB -0.643 29.747 30.300 0.150 0.000 0.835 35 R HN 0.703 nan 8.270 nan 0.000 0.430 36 F N 0.856 120.876 119.950 0.117 0.000 2.106 36 F HA -0.281 4.246 4.527 0.000 0.000 0.299 36 F C 1.640 177.420 175.800 -0.033 0.000 1.082 36 F CA 1.606 59.618 58.000 0.019 0.000 1.244 36 F CB -0.096 38.899 39.000 -0.008 0.000 0.997 36 F HN -0.059 nan 8.300 nan 0.000 0.486 37 F N -0.113 120.039 119.950 0.338 0.000 2.714 37 F HA 0.285 4.812 4.527 0.000 0.000 0.294 37 F C 2.068 177.906 175.800 0.064 0.000 1.120 37 F CA 0.766 58.862 58.000 0.160 0.000 1.398 37 F CB -0.178 38.920 39.000 0.163 0.000 1.120 37 F HN 0.104 nan 8.300 nan 0.000 0.589 38 G N 1.043 110.014 108.800 0.285 0.000 2.168 38 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 38 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 38 G C 0.295 175.287 174.900 0.154 0.000 0.977 38 G CA 0.715 45.917 45.100 0.171 0.000 0.659 38 G HN 0.319 nan 8.290 nan 0.000 0.533 39 L N -0.737 120.595 121.223 0.183 0.000 2.341 39 L HA 0.769 5.109 4.340 0.000 0.000 0.267 39 L C 1.606 178.549 176.870 0.121 0.000 1.022 39 L CA -0.910 53.982 54.840 0.085 0.000 0.844 39 L CB 1.171 43.206 42.059 -0.039 0.000 1.436 39 L HN 0.452 nan 8.230 nan 0.000 0.483 40 C N -1.377 117.958 119.300 0.058 0.000 2.548 40 C HA 0.496 4.956 4.460 0.000 0.000 0.412 40 C C 1.679 176.688 174.990 0.031 0.000 1.588 40 C CA -0.589 58.491 59.018 0.103 0.000 1.861 40 C CB 1.048 28.828 27.740 0.067 0.000 1.983 40 C HN 0.953 nan 8.230 nan 0.000 0.497 41 R N 0.385 120.933 120.500 0.079 0.000 2.093 41 R HA 0.140 4.480 4.340 0.000 0.000 0.224 41 R C 1.582 177.848 176.300 -0.056 0.000 1.101 41 R CA 1.587 57.701 56.100 0.023 0.000 0.979 41 R CB -0.554 29.816 30.300 0.118 0.000 0.877 41 R HN 0.770 nan 8.270 nan 0.000 0.441 42 I N 0.926 121.473 120.570 -0.038 0.000 2.233 42 I HA -0.228 3.942 4.170 0.000 0.000 0.243 42 I C 2.234 178.288 176.117 -0.106 0.000 1.093 42 I CA 0.829 62.090 61.300 -0.065 0.000 1.380 42 I CB -0.504 37.472 38.000 -0.041 0.000 1.067 42 I HN 0.235 nan 8.210 nan 0.000 0.413 43 C N 0.751 119.994 119.300 -0.094 0.000 2.413 43 C HA -0.164 4.296 4.460 0.000 0.000 0.276 43 C C 2.759 177.635 174.990 -0.190 0.000 1.236 43 C CA 0.612 59.560 59.018 -0.115 0.000 1.735 43 C CB -1.079 26.612 27.740 -0.081 0.000 2.031 43 C HN 0.545 nan 8.230 nan 0.000 0.474 44 L N 1.972 123.041 121.223 -0.256 0.000 1.963 44 L HA -0.179 4.161 4.340 0.000 0.000 0.220 44 L C 2.587 179.268 176.870 -0.316 0.000 1.076 44 L CA 2.242 56.833 54.840 -0.415 0.000 0.772 44 L CB -1.086 40.651 42.059 -0.536 0.000 0.892 44 L HN 0.285 nan 8.230 nan 0.000 0.435 45 R N -0.914 119.444 120.500 -0.237 0.000 2.241 45 R HA -0.165 4.175 4.340 0.000 0.000 0.224 45 R C 2.225 178.311 176.300 -0.357 0.000 1.101 45 R CA 1.348 57.322 56.100 -0.210 0.000 0.995 45 R CB -0.114 30.097 30.300 -0.149 0.000 0.870 45 R HN 0.719 nan 8.270 nan 0.000 0.463 46 E N 0.174 120.210 120.200 -0.273 0.000 2.042 46 E HA -0.098 4.252 4.350 0.000 0.000 0.189 46 E C 1.967 178.456 176.600 -0.185 0.000 0.974 46 E CA 0.457 56.701 56.400 -0.260 0.000 0.806 46 E CB 0.036 29.636 29.700 -0.166 0.000 0.769 46 E HN 0.296 nan 8.360 nan 0.000 0.451 47 L N 0.856 121.990 121.223 -0.149 0.000 2.083 47 L HA -0.187 4.153 4.340 0.000 0.000 0.209 47 L C 2.613 179.449 176.870 -0.056 0.000 1.083 47 L CA 0.991 55.773 54.840 -0.097 0.000 0.752 47 L CB -0.477 41.511 42.059 -0.118 0.000 0.899 47 L HN 0.220 nan 8.230 nan 0.000 0.433 48 A N -0.222 122.556 122.820 -0.071 0.000 1.842 48 A HA -0.296 4.024 4.320 0.000 0.000 0.217 48 A C 2.009 179.678 177.584 0.141 0.000 1.206 48 A CA 1.966 54.022 52.037 0.031 0.000 0.630 48 A CB -1.328 17.705 19.000 0.056 0.000 0.839 48 A HN 0.517 nan 8.150 nan 0.000 0.447 49 H N 0.122 119.172 119.070 -0.033 0.000 2.472 49 H HA -0.177 4.379 4.556 0.000 0.000 0.296 49 H C 1.872 177.194 175.328 -0.010 0.000 1.120 49 H CA 1.458 57.497 56.048 -0.016 0.000 1.250 49 H CB -0.120 29.631 29.762 -0.017 0.000 1.366 49 H HN 0.570 nan 8.280 nan 0.000 0.524 50 K N 0.058 120.526 120.400 0.113 0.000 2.217 50 K HA 0.030 4.350 4.320 0.000 0.000 0.202 50 K C 1.219 177.847 176.600 0.046 0.000 1.051 50 K CA 0.571 56.893 56.287 0.058 0.000 0.952 50 K CB 0.442 32.958 32.500 0.026 0.000 0.736 50 K HN 0.365 nan 8.250 nan 0.000 0.453 51 G N 2.172 111.004 108.800 0.052 0.000 2.370 51 G HA2 -0.251 3.709 3.960 0.000 0.000 0.268 51 G HA3 -0.251 3.709 3.960 0.000 0.000 0.268 51 G C 0.024 174.949 174.900 0.042 0.000 1.122 51 G CA 0.067 45.195 45.100 0.046 0.000 0.963 51 G HN 0.410 nan 8.290 nan 0.000 0.500 52 Q N -1.273 118.554 119.800 0.044 0.000 2.157 52 Q HA 0.329 4.669 4.340 0.000 0.000 0.235 52 Q C 0.873 176.913 176.000 0.067 0.000 0.803 52 Q CA -0.013 55.815 55.803 0.042 0.000 0.967 52 Q CB 0.946 29.699 28.738 0.025 0.000 1.150 52 Q HN 0.580 nan 8.270 nan 0.000 0.482 53 L N 2.837 124.115 121.223 0.092 0.000 2.272 53 L HA 0.433 4.773 4.340 0.000 0.000 0.284 53 L C -2.307 174.674 176.870 0.186 0.000 1.045 53 L CA -2.041 52.911 54.840 0.187 0.000 0.842 53 L CB 0.536 42.714 42.059 0.197 0.000 1.224 53 L HN -0.230 nan 8.230 nan 0.000 0.430 54 P HA -0.114 nan 4.420 nan 0.000 0.259 54 P C 1.009 178.381 177.300 0.119 0.000 1.155 54 P CA 0.840 64.002 63.100 0.103 0.000 0.759 54 P CB 0.463 32.204 31.700 0.068 0.000 0.753 55 G N 2.511 111.364 108.800 0.087 0.000 2.337 55 G HA2 -0.280 3.680 3.960 0.000 0.000 0.290 55 G HA3 -0.280 3.680 3.960 0.000 0.000 0.290 55 G C 0.346 175.305 174.900 0.099 0.000 1.003 55 G CA 0.167 45.313 45.100 0.078 0.000 0.825 55 G HN 0.512 nan 8.290 nan 0.000 0.509 56 V N 1.022 121.018 119.914 0.137 0.000 2.135 56 V HA 0.228 4.348 4.120 0.000 0.000 0.287 56 V C 1.509 177.659 176.094 0.094 0.000 1.607 56 V CA -0.109 62.285 62.300 0.156 0.000 1.585 56 V CB -0.356 31.609 31.823 0.237 0.000 1.470 56 V HN 0.553 nan 8.190 nan 0.000 0.513 57 R N 1.565 122.104 120.500 0.065 0.000 2.980 57 R HA 0.144 4.484 4.340 0.000 0.000 0.285 57 R C 0.428 176.753 176.300 0.042 0.000 1.072 57 R CA -0.117 56.008 56.100 0.043 0.000 1.203 57 R CB 0.392 30.711 30.300 0.031 0.000 1.163 57 R HN 0.310 nan 8.270 nan 0.000 0.545 58 K N 1.532 121.949 120.400 0.028 0.000 2.268 58 K HA 0.180 4.500 4.320 0.000 0.000 0.276 58 K C -0.358 176.290 176.600 0.081 0.000 1.080 58 K CA -0.144 56.163 56.287 0.033 0.000 0.910 58 K CB 1.430 33.920 32.500 -0.017 0.000 1.163 58 K HN 0.655 nan 8.250 nan 0.000 0.465 59 A N 2.210 125.108 122.820 0.131 0.000 2.609 59 A HA 0.065 4.385 4.320 0.000 0.000 0.235 59 A C 0.302 178.088 177.584 0.337 0.000 1.092 59 A CA 0.558 52.739 52.037 0.239 0.000 0.780 59 A CB 0.227 19.454 19.000 0.378 0.000 1.031 59 A HN 0.617 nan 8.150 nan 0.000 0.515 60 S N -0.306 115.743 115.700 0.580 0.000 2.605 60 S HA 0.490 4.960 4.470 0.000 0.000 0.324 60 S C -1.147 173.838 174.600 0.642 0.000 0.978 60 S CA 0.256 58.723 58.200 0.445 0.000 0.864 60 S CB -0.447 62.867 63.200 0.189 0.000 1.095 60 S HN 2.105 nan 8.310 nan 0.000 0.460 61 W N 0.000 121.300 121.300 -0.000 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.345 57.345 0.000 0.000 1.226 61 W CB 0.000 29.461 29.460 0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535