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 2xfz_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 0.027 0.000 1.274 2 A CA 0.000 52.049 52.037 0.019 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N -0.137 120.382 120.500 0.030 0.000 2.650 3 R HA 0.146 4.486 4.340 0.000 0.000 0.212 3 R C 1.570 177.895 176.300 0.042 0.000 0.904 3 R CA 0.794 56.917 56.100 0.039 0.000 1.021 3 R CB 0.077 30.397 30.300 0.032 0.000 1.519 3 R HN 0.308 nan 8.270 nan 0.000 0.639 4 K N 1.391 121.810 120.400 0.032 0.000 2.001 4 K HA 0.123 4.443 4.320 0.000 0.000 0.208 4 K C 1.444 178.064 176.600 0.033 0.000 1.048 4 K CA 1.936 58.241 56.287 0.029 0.000 0.932 4 K CB -0.353 32.160 32.500 0.022 0.000 0.715 4 K HN 0.189 nan 8.250 nan 0.000 0.437 5 A N 0.188 123.028 122.820 0.034 0.000 2.255 5 A HA 0.091 4.411 4.320 0.000 0.000 0.206 5 A C 1.699 179.315 177.584 0.053 0.000 1.193 5 A CA 0.570 52.629 52.037 0.036 0.000 0.794 5 A CB -0.505 18.514 19.000 0.032 0.000 0.794 5 A HN 0.351 nan 8.150 nan 0.000 0.481 6 L N -0.845 120.419 121.223 0.067 0.000 2.537 6 L HA 0.167 4.507 4.340 0.000 0.000 0.224 6 L C 2.077 179.006 176.870 0.099 0.000 1.065 6 L CA 0.460 55.367 54.840 0.111 0.000 0.860 6 L CB 0.007 42.148 42.059 0.136 0.000 1.086 6 L HN 0.622 nan 8.230 nan 0.000 0.482 7 I N -3.192 117.414 120.570 0.061 0.000 3.291 7 I HA -0.041 4.129 4.170 0.000 0.000 0.279 7 I C 1.313 177.434 176.117 0.007 0.000 1.294 7 I CA 0.811 62.128 61.300 0.028 0.000 1.428 7 I CB -0.169 37.847 38.000 0.027 0.000 1.070 7 I HN 0.123 nan 8.210 nan 0.000 0.478 8 E N 1.684 121.896 120.200 0.019 0.000 2.474 8 E HA 0.040 4.390 4.350 0.000 0.000 0.195 8 E C 1.271 177.878 176.600 0.012 0.000 1.039 8 E CA 0.205 56.612 56.400 0.011 0.000 0.881 8 E CB 0.587 30.297 29.700 0.017 0.000 0.970 8 E HN 0.588 nan 8.360 nan 0.000 0.486 9 K N -0.133 120.280 120.400 0.021 0.000 2.412 9 K HA 0.241 4.561 4.320 0.000 0.000 0.202 9 K C 1.345 177.930 176.600 -0.025 0.000 1.102 9 K CA 0.503 56.810 56.287 0.034 0.000 1.027 9 K CB 0.606 33.167 32.500 0.102 0.000 0.931 9 K HN 0.004 nan 8.250 nan 0.000 0.557 10 A N 0.288 123.034 122.820 -0.123 0.000 2.192 10 A HA 0.144 4.464 4.320 0.000 0.000 0.208 10 A C 1.671 179.152 177.584 -0.172 0.000 1.220 10 A CA -0.015 51.846 52.037 -0.292 0.000 0.900 10 A CB 0.141 18.748 19.000 -0.655 0.000 0.937 10 A HN -0.039 nan 8.150 nan 0.000 0.487 11 K N 0.990 121.328 120.400 -0.102 0.000 2.217 11 K HA -0.042 4.278 4.320 0.000 0.000 0.202 11 K C 0.618 177.188 176.600 -0.049 0.000 1.051 11 K CA 0.907 57.155 56.287 -0.065 0.000 0.952 11 K CB -0.052 32.425 32.500 -0.038 0.000 0.736 11 K HN 0.688 nan 8.250 nan 0.000 0.453 12 R N 0.407 120.881 120.500 -0.043 0.000 2.983 12 R HA 0.234 4.574 4.340 0.000 0.000 0.300 12 R C -0.767 175.516 176.300 -0.028 0.000 1.367 12 R CA -0.250 55.832 56.100 -0.030 0.000 1.564 12 R CB -0.420 29.869 30.300 -0.018 0.000 1.314 12 R HN -0.298 nan 8.270 nan 0.000 0.622 13 T N 4.348 118.880 114.554 -0.036 0.000 2.328 13 T HA -0.054 4.296 4.350 0.000 0.000 0.214 13 T C -1.401 173.292 174.700 -0.012 0.000 1.138 13 T CA -0.015 62.071 62.100 -0.023 0.000 2.037 13 T CB -0.154 68.702 68.868 -0.021 0.000 1.069 13 T HN 0.501 nan 8.240 nan 0.000 0.439 14 P HA 0.249 nan 4.420 nan 0.000 0.341 14 P C -0.291 176.986 177.300 -0.038 0.000 1.332 14 P CA -0.764 62.329 63.100 -0.012 0.000 0.769 14 P CB 0.676 32.384 31.700 0.014 0.000 1.726 15 K N -0.262 120.079 120.400 -0.099 0.000 2.513 15 K HA 0.047 4.367 4.320 0.000 0.000 0.275 15 K C -0.236 176.232 176.600 -0.220 0.000 1.025 15 K CA 0.914 56.996 56.287 -0.342 0.000 1.125 15 K CB -0.974 31.280 32.500 -0.410 0.000 0.843 15 K HN 0.245 nan 8.250 nan 0.000 0.486 16 F N -0.932 119.027 119.950 0.016 0.000 2.183 16 F HA -0.343 4.184 4.527 0.000 0.000 0.318 16 F C 1.309 177.120 175.800 0.019 0.000 0.914 16 F CA 0.849 58.860 58.000 0.018 0.000 0.912 16 F CB -0.592 38.421 39.000 0.022 0.000 4.135 16 F HN 0.686 nan 8.300 nan 0.000 0.137 17 K N -0.204 120.332 120.400 0.227 0.000 2.240 17 K HA 0.339 4.659 4.320 0.000 0.000 0.202 17 K C 1.627 178.301 176.600 0.124 0.000 1.053 17 K CA 0.856 57.219 56.287 0.127 0.000 0.973 17 K CB -0.546 32.006 32.500 0.088 0.000 0.924 17 K HN 0.649 nan 8.250 nan 0.000 0.477 18 V N 0.543 120.532 119.914 0.124 0.000 2.592 18 V HA -0.232 3.888 4.120 0.000 0.000 0.262 18 V C 1.422 177.599 176.094 0.138 0.000 1.108 18 V CA 1.640 63.999 62.300 0.099 0.000 1.121 18 V CB -1.091 30.766 31.823 0.056 0.000 0.689 18 V HN 0.268 nan 8.190 nan 0.000 0.479 19 R N 0.917 121.520 120.500 0.172 0.000 2.788 19 R HA 0.533 4.873 4.340 0.000 0.000 0.264 19 R C 1.055 177.476 176.300 0.202 0.000 1.267 19 R CA 0.535 56.776 56.100 0.234 0.000 1.213 19 R CB -0.037 30.399 30.300 0.227 0.000 1.256 19 R HN 0.617 nan 8.270 nan 0.000 0.556 20 A N 0.794 123.683 122.820 0.114 0.000 2.713 20 A HA 0.126 4.446 4.320 0.000 0.000 0.296 20 A C -0.086 177.428 177.584 -0.117 0.000 1.255 20 A CA -0.754 51.249 52.037 -0.057 0.000 0.955 20 A CB -0.233 18.753 19.000 -0.023 0.000 1.149 20 A HN 0.426 nan 8.150 nan 0.000 0.538 21 Y N 0.075 120.393 120.300 0.029 0.000 3.073 21 Y HA 0.196 4.746 4.550 0.000 0.000 0.344 21 Y C 1.028 176.943 175.900 0.026 0.000 1.277 21 Y CA -0.199 57.915 58.100 0.023 0.000 1.534 21 Y CB -1.193 37.278 38.460 0.018 0.000 1.273 21 Y HN 0.345 nan 8.280 nan 0.000 0.633 22 T N 0.396 114.999 114.554 0.081 0.000 2.560 22 T HA 0.261 4.611 4.350 0.000 0.000 0.354 22 T C -0.091 174.614 174.700 0.009 0.000 1.051 22 T CA 0.203 62.319 62.100 0.025 0.000 1.032 22 T CB 0.388 69.299 68.868 0.072 0.000 1.057 22 T HN 0.988 nan 8.240 nan 0.000 0.529 23 R N -1.015 119.499 120.500 0.023 0.000 2.937 23 R HA 0.328 4.669 4.340 0.000 0.000 0.273 23 R C -0.787 175.544 176.300 0.052 0.000 1.176 23 R CA -0.392 55.728 56.100 0.034 0.000 1.132 23 R CB 0.346 30.624 30.300 -0.036 0.000 1.270 23 R HN 1.092 nan 8.270 nan 0.000 0.425 24 C N 3.994 123.338 119.300 0.074 0.000 2.634 24 C HA 0.170 4.630 4.460 0.000 0.000 0.417 24 C C 1.694 176.720 174.990 0.061 0.000 1.334 24 C CA -0.054 59.013 59.018 0.082 0.000 1.829 24 C CB -0.107 27.682 27.740 0.082 0.000 2.665 24 C HN 0.674 nan 8.230 nan 0.000 0.614 25 V N 6.410 126.363 119.914 0.065 0.000 2.788 25 V HA -0.028 4.092 4.120 0.000 0.000 0.251 25 V C 2.390 178.510 176.094 0.043 0.000 1.068 25 V CA 1.516 63.844 62.300 0.047 0.000 1.090 25 V CB -0.846 31.006 31.823 0.048 0.000 0.710 25 V HN 0.845 nan 8.190 nan 0.000 0.467 26 R N 0.350 120.880 120.500 0.051 0.000 2.041 26 R HA -0.050 4.290 4.340 0.000 0.000 0.221 26 R C 2.546 178.868 176.300 0.037 0.000 1.196 26 R CA 1.658 57.783 56.100 0.042 0.000 0.969 26 R CB -0.809 29.518 30.300 0.045 0.000 0.858 26 R HN 0.658 nan 8.270 nan 0.000 0.444 27 C N -1.753 117.572 119.300 0.041 0.000 2.610 27 C HA 0.350 4.810 4.460 0.000 0.000 0.285 27 C C 1.804 176.818 174.990 0.040 0.000 1.267 27 C CA 0.735 59.775 59.018 0.037 0.000 1.716 27 C CB -0.681 27.082 27.740 0.039 0.000 2.117 27 C HN 0.718 nan 8.230 nan 0.000 0.481 28 G N -0.228 108.601 108.800 0.049 0.000 2.276 28 G HA2 -0.003 3.957 3.960 0.000 0.000 0.177 28 G HA3 -0.003 3.957 3.960 0.000 0.000 0.177 28 G C 0.047 174.989 174.900 0.069 0.000 1.017 28 G CA -0.032 45.100 45.100 0.054 0.000 0.750 28 G HN 0.644 nan 8.290 nan 0.000 0.506 29 R N 0.351 120.891 120.500 0.067 0.000 2.924 29 R HA 0.520 4.860 4.340 0.000 0.000 0.272 29 R C 1.584 177.943 176.300 0.098 0.000 1.012 29 R CA 1.516 57.658 56.100 0.071 0.000 1.171 29 R CB 0.417 30.755 30.300 0.064 0.000 1.086 29 R HN 0.640 nan 8.270 nan 0.000 0.489 30 A N 1.452 124.329 122.820 0.095 0.000 2.141 30 A HA 0.291 4.611 4.320 0.000 0.000 0.201 30 A C 0.001 177.640 177.584 0.092 0.000 1.344 30 A CA 0.148 52.268 52.037 0.137 0.000 0.971 30 A CB 0.324 19.387 19.000 0.104 0.000 1.035 30 A HN 0.488 nan 8.150 nan 0.000 0.480 31 R N -0.890 119.639 120.500 0.048 0.000 2.778 31 R HA 0.538 4.878 4.340 0.000 0.000 0.277 31 R C -0.067 176.235 176.300 0.004 0.000 0.977 31 R CA 0.072 56.182 56.100 0.017 0.000 0.950 31 R CB 1.346 31.647 30.300 0.001 0.000 1.165 31 R HN 0.253 nan 8.270 nan 0.000 0.474 32 S N 0.062 115.736 115.700 -0.043 0.000 3.698 32 S HA -0.130 4.340 4.470 0.000 0.000 0.338 32 S C -0.412 174.165 174.600 -0.037 0.000 1.089 32 S CA 0.647 58.794 58.200 -0.089 0.000 0.991 32 S CB -0.967 62.215 63.200 -0.029 0.000 0.909 32 S HN 0.521 nan 8.310 nan 0.000 0.485 33 V N 0.871 120.776 119.914 -0.014 0.000 2.305 33 V HA 0.688 4.808 4.120 0.000 0.000 0.275 33 V C 0.473 176.647 176.094 0.133 0.000 1.020 33 V CA -1.182 61.187 62.300 0.115 0.000 0.811 33 V CB -0.184 31.705 31.823 0.110 0.000 1.031 33 V HN 0.313 nan 8.190 nan 0.000 0.439 34 Y N 3.888 124.252 120.300 0.107 0.000 2.151 34 Y HA 0.167 4.717 4.550 0.000 0.000 0.367 34 Y C 1.934 177.928 175.900 0.156 0.000 1.247 34 Y CA 0.721 58.909 58.100 0.146 0.000 1.655 34 Y CB 0.331 38.917 38.460 0.210 0.000 1.401 34 Y HN 0.746 nan 8.280 nan 0.000 0.725 35 R N -1.438 119.283 120.500 0.368 0.000 2.435 35 R HA 0.121 4.461 4.340 0.000 0.000 0.221 35 R C 1.500 177.939 176.300 0.230 0.000 0.885 35 R CA 0.156 56.395 56.100 0.231 0.000 1.018 35 R CB -0.510 29.885 30.300 0.157 0.000 1.259 35 R HN 0.540 nan 8.270 nan 0.000 0.597 36 F N 0.584 120.646 119.950 0.187 0.000 2.407 36 F HA 0.223 4.750 4.527 0.000 0.000 0.299 36 F C 0.837 176.620 175.800 -0.028 0.000 1.097 36 F CA 0.941 58.988 58.000 0.079 0.000 1.422 36 F CB 0.276 39.346 39.000 0.117 0.000 1.067 36 F HN -0.063 nan 8.300 nan 0.000 0.539 37 F N -0.895 119.204 119.950 0.248 0.000 2.752 37 F HA 0.307 4.834 4.527 0.000 0.000 0.310 37 F C 1.876 177.727 175.800 0.085 0.000 1.097 37 F CA 0.671 58.750 58.000 0.131 0.000 1.238 37 F CB 0.357 39.396 39.000 0.064 0.000 1.061 37 F HN -0.060 nan 8.300 nan 0.000 0.591 38 G N 1.591 110.556 108.800 0.275 0.000 2.168 38 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 38 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 38 G C 0.090 175.104 174.900 0.189 0.000 0.977 38 G CA 0.543 45.749 45.100 0.177 0.000 0.659 38 G HN 0.284 nan 8.290 nan 0.000 0.533 39 L N -0.469 120.908 121.223 0.258 0.000 2.279 39 L HA 0.660 5.000 4.340 0.000 0.000 0.262 39 L C 1.667 178.682 176.870 0.243 0.000 1.019 39 L CA -0.949 54.011 54.840 0.201 0.000 0.823 39 L CB 1.641 43.794 42.059 0.158 0.000 1.358 39 L HN 0.452 nan 8.230 nan 0.000 0.432 40 C N -0.606 118.797 119.300 0.172 0.000 2.480 40 C HA 0.350 4.810 4.460 0.000 0.000 0.344 40 C C 1.715 176.824 174.990 0.199 0.000 1.380 40 C CA -0.573 58.549 59.018 0.173 0.000 2.386 40 C CB 0.396 28.197 27.740 0.103 0.000 2.210 40 C HN 1.000 nan 8.230 nan 0.000 0.640 41 R N 0.393 121.006 120.500 0.189 0.000 2.236 41 R HA 0.095 4.435 4.340 0.000 0.000 0.208 41 R C 1.289 177.637 176.300 0.079 0.000 1.036 41 R CA 1.410 57.621 56.100 0.186 0.000 1.001 41 R CB -0.475 29.920 30.300 0.158 0.000 0.896 41 R HN 0.696 nan 8.270 nan 0.000 0.464 42 I N 0.447 121.054 120.570 0.060 0.000 2.272 42 I HA -0.127 4.043 4.170 0.000 0.000 0.235 42 I C 2.085 178.212 176.117 0.017 0.000 1.071 42 I CA 0.512 61.830 61.300 0.030 0.000 1.374 42 I CB -1.397 36.619 38.000 0.027 0.000 1.121 42 I HN 0.216 nan 8.210 nan 0.000 0.420 43 C N 1.769 121.085 119.300 0.027 0.000 2.403 43 C HA -0.158 4.302 4.460 0.000 0.000 0.279 43 C C 2.775 177.769 174.990 0.007 0.000 1.269 43 C CA 0.966 59.997 59.018 0.022 0.000 1.774 43 C CB -1.412 26.352 27.740 0.040 0.000 1.993 43 C HN 0.625 nan 8.230 nan 0.000 0.496 44 L N 0.367 121.575 121.223 -0.024 0.000 2.376 44 L HA 0.076 4.416 4.340 0.000 0.000 0.219 44 L C 2.208 179.020 176.870 -0.097 0.000 1.133 44 L CA 1.520 56.289 54.840 -0.119 0.000 0.816 44 L CB -0.947 40.920 42.059 -0.319 0.000 0.933 44 L HN 0.169 nan 8.230 nan 0.000 0.449 45 R N 0.369 120.851 120.500 -0.029 0.000 2.064 45 R HA -0.101 4.239 4.340 0.000 0.000 0.228 45 R C 2.216 178.585 176.300 0.115 0.000 1.144 45 R CA 1.778 57.905 56.100 0.044 0.000 0.932 45 R CB -0.299 30.014 30.300 0.021 0.000 0.833 45 R HN 0.396 nan 8.270 nan 0.000 0.429 46 E N 0.952 121.152 120.200 0.001 0.000 2.097 46 E HA -0.210 4.140 4.350 0.000 0.000 0.196 46 E C 1.982 178.628 176.600 0.077 0.000 1.000 46 E CA 1.212 57.594 56.400 -0.030 0.000 0.804 46 E CB -0.367 29.309 29.700 -0.039 0.000 0.740 46 E HN 0.277 nan 8.360 nan 0.000 0.454 47 L N 0.379 121.643 121.223 0.067 0.000 1.970 47 L HA -0.201 4.139 4.340 0.000 0.000 0.212 47 L C 2.448 179.376 176.870 0.096 0.000 1.071 47 L CA 1.281 56.166 54.840 0.074 0.000 0.751 47 L CB -0.799 41.297 42.059 0.062 0.000 0.889 47 L HN 0.177 nan 8.230 nan 0.000 0.432 48 A N -0.772 122.095 122.820 0.078 0.000 2.204 48 A HA -0.258 4.062 4.320 0.000 0.000 0.220 48 A C 1.792 179.368 177.584 -0.015 0.000 1.165 48 A CA 1.968 54.016 52.037 0.018 0.000 0.671 48 A CB -0.817 18.147 19.000 -0.059 0.000 0.792 48 A HN 0.537 nan 8.150 nan 0.000 0.473 49 H N -0.949 118.116 119.070 -0.008 0.000 2.476 49 H HA 0.144 4.700 4.556 0.000 0.000 0.292 49 H C 1.901 177.233 175.328 0.006 0.000 1.019 49 H CA 1.324 57.371 56.048 -0.002 0.000 1.330 49 H CB 0.091 29.850 29.762 -0.005 0.000 1.451 49 H HN 0.513 nan 8.280 nan 0.000 0.535 50 K N -0.413 120.068 120.400 0.135 0.000 2.217 50 K HA 0.100 4.420 4.320 0.000 0.000 0.202 50 K C 1.099 177.734 176.600 0.057 0.000 1.051 50 K CA 0.883 57.217 56.287 0.079 0.000 0.952 50 K CB 0.423 32.962 32.500 0.064 0.000 0.736 50 K HN 0.404 nan 8.250 nan 0.000 0.453 51 G N 1.293 110.126 108.800 0.056 0.000 2.176 51 G HA2 -0.289 3.671 3.960 0.000 0.000 0.232 51 G HA3 -0.289 3.671 3.960 0.000 0.000 0.232 51 G C 0.395 175.329 174.900 0.056 0.000 0.986 51 G CA -0.008 45.119 45.100 0.044 0.000 0.643 51 G HN 0.346 nan 8.290 nan 0.000 0.522 52 Q N -0.175 119.664 119.800 0.064 0.000 2.425 52 Q HA 0.345 4.685 4.340 0.000 0.000 0.213 52 Q C 0.287 176.349 176.000 0.103 0.000 0.950 52 Q CA 0.504 56.349 55.803 0.070 0.000 0.979 52 Q CB -0.106 28.670 28.738 0.063 0.000 0.997 52 Q HN 0.577 nan 8.270 nan 0.000 0.509 53 L N 0.896 122.192 121.223 0.121 0.000 2.514 53 L HA 0.359 4.699 4.340 0.000 0.000 0.257 53 L C -2.459 174.505 176.870 0.157 0.000 1.101 53 L CA -1.964 53.001 54.840 0.207 0.000 0.911 53 L CB 1.395 43.634 42.059 0.300 0.000 1.162 53 L HN -0.118 nan 8.230 nan 0.000 0.477 54 P HA -0.023 nan 4.420 nan 0.000 0.264 54 P C 0.925 178.272 177.300 0.078 0.000 1.173 54 P CA 0.905 64.044 63.100 0.065 0.000 0.761 54 P CB 0.573 32.292 31.700 0.033 0.000 0.794 55 G N 1.170 110.004 108.800 0.056 0.000 2.273 55 G HA2 -0.174 3.786 3.960 0.000 0.000 0.280 55 G HA3 -0.174 3.786 3.960 0.000 0.000 0.280 55 G C -0.164 174.776 174.900 0.066 0.000 1.047 55 G CA -0.101 45.030 45.100 0.052 0.000 0.869 55 G HN 0.518 nan 8.290 nan 0.000 0.502 56 V N 0.306 120.260 119.914 0.066 0.000 2.443 56 V HA 0.711 4.831 4.120 0.000 0.000 0.293 56 V C 0.381 176.479 176.094 0.006 0.000 1.021 56 V CA -0.748 61.583 62.300 0.052 0.000 0.848 56 V CB 1.647 33.520 31.823 0.083 0.000 0.998 56 V HN 0.576 nan 8.190 nan 0.000 0.424 57 R N 2.813 123.310 120.500 -0.005 0.000 2.888 57 R HA 0.506 4.846 4.340 0.000 0.000 0.266 57 R C -0.384 175.899 176.300 -0.029 0.000 1.020 57 R CA -1.036 55.051 56.100 -0.021 0.000 0.963 57 R CB 1.439 31.738 30.300 -0.001 0.000 1.197 57 R HN 0.438 nan 8.270 nan 0.000 0.481 58 K N 2.372 122.744 120.400 -0.046 0.000 2.165 58 K HA 0.119 4.439 4.320 0.000 0.000 0.270 58 K C -0.853 175.761 176.600 0.023 0.000 1.091 58 K CA 0.196 56.459 56.287 -0.040 0.000 1.019 58 K CB -0.281 32.183 32.500 -0.060 0.000 1.101 58 K HN 0.654 nan 8.250 nan 0.000 0.397 59 A N 3.156 126.020 122.820 0.074 0.000 2.555 59 A HA 0.141 4.461 4.320 0.000 0.000 0.233 59 A C -0.106 177.588 177.584 0.183 0.000 1.060 59 A CA 0.479 52.630 52.037 0.190 0.000 0.759 59 A CB 0.004 19.198 19.000 0.324 0.000 0.995 59 A HN 0.778 nan 8.150 nan 0.000 0.506 60 S N 0.800 116.654 115.700 0.256 0.000 2.325 60 S HA 0.463 4.933 4.470 0.000 0.000 0.228 60 S C -0.870 173.837 174.600 0.179 0.000 0.942 60 S CA -0.490 57.759 58.200 0.081 0.000 1.070 60 S CB -0.758 62.447 63.200 0.009 0.000 1.232 60 S HN 1.549 nan 8.310 nan 0.000 0.405 61 W N 0.000 121.294 121.300 -0.011 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 61 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535