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 2wh1_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 0.000 177.599 177.584 0.025 0.000 1.274 2 A CA 0.000 52.048 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 0.166 120.681 120.500 0.025 0.000 2.105 3 R HA 0.068 4.408 4.340 0.000 0.000 0.214 3 R C 1.921 178.241 176.300 0.033 0.000 1.091 3 R CA 1.532 57.650 56.100 0.031 0.000 1.007 3 R CB -0.085 30.230 30.300 0.026 0.000 0.912 3 R HN 0.193 nan 8.270 nan 0.000 0.450 4 K N 1.124 121.539 120.400 0.026 0.000 1.973 4 K HA 0.028 4.348 4.320 0.000 0.000 0.210 4 K C 1.789 178.405 176.600 0.027 0.000 1.045 4 K CA 2.001 58.302 56.287 0.024 0.000 0.937 4 K CB -0.608 31.903 32.500 0.018 0.000 0.721 4 K HN 0.198 nan 8.250 nan 0.000 0.438 5 A N 0.580 123.416 122.820 0.027 0.000 2.076 5 A HA -0.097 4.223 4.320 0.000 0.000 0.220 5 A C 2.192 179.802 177.584 0.042 0.000 1.160 5 A CA 1.417 53.472 52.037 0.029 0.000 0.653 5 A CB -0.616 18.400 19.000 0.026 0.000 0.801 5 A HN 0.344 nan 8.150 nan 0.000 0.455 6 L N -0.395 120.860 121.223 0.053 0.000 2.049 6 L HA -0.073 4.267 4.340 0.000 0.000 0.203 6 L C 2.552 179.477 176.870 0.091 0.000 1.074 6 L CA 1.470 56.361 54.840 0.086 0.000 0.749 6 L CB -0.513 41.603 42.059 0.095 0.000 0.907 6 L HN 0.648 nan 8.230 nan 0.000 0.439 7 I N -2.415 118.194 120.570 0.065 0.000 2.700 7 I HA -0.215 3.955 4.170 0.000 0.000 0.261 7 I C 2.132 178.252 176.117 0.005 0.000 1.219 7 I CA 1.285 62.605 61.300 0.033 0.000 1.463 7 I CB -0.263 37.753 38.000 0.026 0.000 1.092 7 I HN 0.238 nan 8.210 nan 0.000 0.452 8 E N 2.104 122.315 120.200 0.018 0.000 2.112 8 E HA -0.165 4.185 4.350 0.000 0.000 0.190 8 E C 2.150 178.754 176.600 0.007 0.000 0.979 8 E CA 1.216 57.620 56.400 0.008 0.000 0.814 8 E CB -0.065 29.643 29.700 0.014 0.000 0.762 8 E HN 0.550 nan 8.360 nan 0.000 0.460 9 K N -0.759 119.658 120.400 0.028 0.000 2.400 9 K HA 0.141 4.461 4.320 0.000 0.000 0.194 9 K C 1.715 178.325 176.600 0.017 0.000 1.033 9 K CA 0.659 56.969 56.287 0.039 0.000 1.021 9 K CB 0.060 32.604 32.500 0.074 0.000 0.808 9 K HN 0.141 nan 8.250 nan 0.000 0.505 10 A N 1.622 124.426 122.820 -0.026 0.000 1.898 10 A HA -0.131 4.189 4.320 0.000 0.000 0.216 10 A C 1.796 179.237 177.584 -0.238 0.000 1.181 10 A CA 1.232 53.127 52.037 -0.237 0.000 0.620 10 A CB -0.208 18.660 19.000 -0.220 0.000 0.819 10 A HN 0.230 nan 8.150 nan 0.000 0.442 11 K N -0.027 120.301 120.400 -0.120 0.000 1.991 11 K HA -0.114 4.206 4.320 0.000 0.000 0.212 11 K C 0.390 176.945 176.600 -0.075 0.000 1.049 11 K CA 0.986 57.219 56.287 -0.090 0.000 0.932 11 K CB -0.241 32.229 32.500 -0.050 0.000 0.717 11 K HN 0.355 nan 8.250 nan 0.000 0.441 12 R N 1.646 122.119 120.500 -0.046 0.000 2.549 12 R HA -0.053 4.287 4.340 0.000 0.000 0.336 12 R C 0.351 176.633 176.300 -0.030 0.000 0.891 12 R CA 0.282 56.365 56.100 -0.027 0.000 1.102 12 R CB 0.003 30.299 30.300 -0.007 0.000 0.899 12 R HN 0.131 nan 8.270 nan 0.000 0.407 13 T N 3.780 118.317 114.554 -0.028 0.000 3.244 13 T HA 0.097 4.447 4.350 0.000 0.000 0.254 13 T C -1.446 173.257 174.700 0.005 0.000 1.024 13 T CA -0.643 61.447 62.100 -0.018 0.000 0.920 13 T CB -0.075 68.778 68.868 -0.025 0.000 1.042 13 T HN 0.551 nan 8.240 nan 0.000 0.572 14 P HA 0.337 nan 4.420 nan 0.000 0.317 14 P C -0.621 176.684 177.300 0.009 0.000 1.307 14 P CA -0.419 62.678 63.100 -0.004 0.000 0.749 14 P CB 0.600 32.288 31.700 -0.019 0.000 1.377 15 K N -0.488 119.882 120.400 -0.049 0.000 5.778 15 K HA -0.169 4.151 4.320 0.000 0.000 0.585 15 K C -0.826 175.793 176.600 0.033 0.000 1.547 15 K CA 0.549 56.769 56.287 -0.111 0.000 1.421 15 K CB -1.542 30.944 32.500 -0.023 0.000 1.834 15 K HN 0.535 nan 8.250 nan 0.000 0.313 16 F N 0.323 120.283 119.950 0.018 0.000 2.071 16 F HA -0.270 4.257 4.527 0.000 0.000 0.401 16 F C 1.577 177.391 175.800 0.024 0.000 1.162 16 F CA 1.445 59.456 58.000 0.019 0.000 1.315 16 F CB -0.622 38.391 39.000 0.021 0.000 2.060 16 F HN 0.610 nan 8.300 nan 0.000 0.735 17 K N 0.265 120.778 120.400 0.189 0.000 2.633 17 K HA 0.084 4.404 4.320 0.000 0.000 0.193 17 K C 0.986 177.655 176.600 0.115 0.000 1.033 17 K CA 1.358 57.715 56.287 0.117 0.000 0.980 17 K CB -0.020 32.528 32.500 0.080 0.000 0.800 17 K HN 0.490 nan 8.250 nan 0.000 0.493 18 V N 1.071 121.070 119.914 0.141 0.000 2.374 18 V HA -0.059 4.061 4.120 0.000 0.000 0.241 18 V C 2.229 178.392 176.094 0.114 0.000 1.034 18 V CA 0.982 63.340 62.300 0.096 0.000 1.037 18 V CB -0.453 31.400 31.823 0.050 0.000 0.682 18 V HN 0.303 nan 8.190 nan 0.000 0.463 19 R N 1.131 121.715 120.500 0.141 0.000 2.185 19 R HA -0.067 4.273 4.340 0.000 0.000 0.247 19 R C 1.247 177.708 176.300 0.268 0.000 1.159 19 R CA 0.921 57.128 56.100 0.179 0.000 0.988 19 R CB -0.617 29.796 30.300 0.187 0.000 0.871 19 R HN 0.483 nan 8.270 nan 0.000 0.458 20 A N 1.772 124.698 122.820 0.177 0.000 2.550 20 A HA 0.004 4.324 4.320 0.000 0.000 0.263 20 A C -0.278 177.408 177.584 0.170 0.000 1.065 20 A CA 0.378 52.485 52.037 0.116 0.000 0.786 20 A CB -0.631 18.407 19.000 0.064 0.000 0.985 20 A HN 0.366 nan 8.150 nan 0.000 0.518 21 Y N 0.564 120.879 120.300 0.026 0.000 2.662 21 Y HA 0.775 5.325 4.550 0.000 0.000 0.335 21 Y C 0.689 176.602 175.900 0.022 0.000 1.066 21 Y CA -0.662 57.450 58.100 0.021 0.000 1.116 21 Y CB 0.029 38.500 38.460 0.018 0.000 1.308 21 Y HN 0.470 nan 8.280 nan 0.000 0.502 22 T N 0.532 115.194 114.554 0.181 0.000 3.193 22 T HA 0.339 4.689 4.350 0.000 0.000 0.407 22 T C -0.526 174.191 174.700 0.029 0.000 1.146 22 T CA 0.261 62.411 62.100 0.084 0.000 1.085 22 T CB -0.140 68.800 68.868 0.120 0.000 1.424 22 T HN 0.826 nan 8.240 nan 0.000 0.521 23 R N -1.202 119.338 120.500 0.067 0.000 8.048 23 R HA 0.033 4.373 4.340 0.000 0.000 0.252 23 R C -0.891 175.438 176.300 0.048 0.000 0.817 23 R CA -0.138 55.997 56.100 0.059 0.000 1.982 23 R CB -1.034 29.242 30.300 -0.040 0.000 1.148 23 R HN 0.991 nan 8.270 nan 0.000 0.960 24 C N 4.211 123.552 119.300 0.067 0.000 2.665 24 C HA 0.291 4.751 4.460 0.000 0.000 0.416 24 C C 1.864 176.881 174.990 0.045 0.000 1.305 24 C CA 0.193 59.251 59.018 0.066 0.000 1.903 24 C CB -0.102 27.677 27.740 0.065 0.000 2.704 24 C HN 0.557 nan 8.230 nan 0.000 0.629 25 V N 6.381 126.324 119.914 0.047 0.000 2.426 25 V HA -0.031 4.089 4.120 0.000 0.000 0.242 25 V C 2.538 178.651 176.094 0.031 0.000 1.036 25 V CA 1.403 63.722 62.300 0.033 0.000 1.044 25 V CB -0.867 30.977 31.823 0.034 0.000 0.688 25 V HN 0.861 nan 8.190 nan 0.000 0.462 26 R N 0.454 120.976 120.500 0.038 0.000 2.096 26 R HA -0.132 4.208 4.340 0.000 0.000 0.229 26 R C 1.487 177.803 176.300 0.026 0.000 1.134 26 R CA 1.857 57.976 56.100 0.031 0.000 0.917 26 R CB -0.583 29.737 30.300 0.032 0.000 0.832 26 R HN 0.672 nan 8.270 nan 0.000 0.430 27 C N -1.871 117.446 119.300 0.028 0.000 2.347 27 C HA 0.625 5.085 4.460 0.000 0.000 0.366 27 C C 1.789 176.798 174.990 0.032 0.000 1.241 27 C CA -0.676 58.358 59.018 0.026 0.000 2.360 27 C CB 0.852 28.608 27.740 0.025 0.000 2.290 27 C HN 0.550 nan 8.230 nan 0.000 0.587 28 G N -0.165 108.655 108.800 0.033 0.000 2.920 28 G HA2 0.083 4.043 3.960 0.000 0.000 0.208 28 G HA3 0.083 4.043 3.960 0.000 0.000 0.208 28 G C 0.867 175.800 174.900 0.056 0.000 1.159 28 G CA -0.335 44.790 45.100 0.041 0.000 0.784 28 G HN 0.918 nan 8.290 nan 0.000 0.535 29 R N -0.414 120.117 120.500 0.053 0.000 2.829 29 R HA 0.135 4.475 4.340 0.000 0.000 0.267 29 R C 1.095 177.446 176.300 0.085 0.000 0.985 29 R CA 0.798 56.934 56.100 0.060 0.000 1.128 29 R CB 0.303 30.634 30.300 0.052 0.000 1.010 29 R HN 0.127 nan 8.270 nan 0.000 0.449 30 A N 3.053 125.927 122.820 0.090 0.000 2.263 30 A HA 0.188 4.508 4.320 0.000 0.000 0.200 30 A C 0.369 178.007 177.584 0.089 0.000 1.428 30 A CA -0.208 51.904 52.037 0.125 0.000 1.050 30 A CB 0.405 19.497 19.000 0.153 0.000 1.226 30 A HN 0.605 nan 8.150 nan 0.000 0.501 31 R N 1.111 121.645 120.500 0.058 0.000 2.410 31 R HA 0.388 4.728 4.340 0.000 0.000 0.288 31 R C 0.364 176.689 176.300 0.042 0.000 1.051 31 R CA 0.649 56.771 56.100 0.037 0.000 1.021 31 R CB 0.578 30.891 30.300 0.022 0.000 1.032 31 R HN 0.778 nan 8.270 nan 0.000 0.481 32 S N -0.680 115.031 115.700 0.017 0.000 3.706 32 S HA -0.125 4.345 4.470 0.000 0.000 0.363 32 S C -0.158 174.481 174.600 0.064 0.000 0.999 32 S CA 0.265 58.467 58.200 0.003 0.000 1.143 32 S CB -2.026 61.206 63.200 0.052 0.000 0.902 32 S HN 0.318 nan 8.310 nan 0.000 0.476 33 V N 2.582 122.526 119.914 0.050 0.000 2.299 33 V HA 0.309 4.429 4.120 0.000 0.000 0.255 33 V C 0.591 176.757 176.094 0.120 0.000 1.100 33 V CA -0.661 61.708 62.300 0.116 0.000 0.938 33 V CB -0.784 31.099 31.823 0.100 0.000 1.139 33 V HN 0.536 nan 8.190 nan 0.000 0.490 34 Y N 3.905 124.246 120.300 0.069 0.000 2.811 34 Y HA -0.026 4.524 4.550 0.000 0.000 0.334 34 Y C 1.778 177.783 175.900 0.175 0.000 1.247 34 Y CA 0.431 58.603 58.100 0.119 0.000 1.526 34 Y CB 0.350 38.874 38.460 0.108 0.000 1.284 34 Y HN 0.499 nan 8.280 nan 0.000 0.586 35 R N 2.002 122.672 120.500 0.284 0.000 2.073 35 R HA -0.142 4.199 4.340 0.000 0.000 0.229 35 R C 1.869 178.340 176.300 0.285 0.000 1.120 35 R CA 1.251 57.486 56.100 0.225 0.000 0.967 35 R CB -0.357 30.036 30.300 0.154 0.000 0.862 35 R HN 0.708 nan 8.270 nan 0.000 0.436 36 F N 1.026 121.141 119.950 0.275 0.000 2.025 36 F HA -0.236 4.291 4.527 0.000 0.000 0.297 36 F C 1.625 177.534 175.800 0.181 0.000 1.132 36 F CA 1.784 59.914 58.000 0.217 0.000 1.191 36 F CB -0.231 38.934 39.000 0.277 0.000 0.963 36 F HN -0.119 nan 8.300 nan 0.000 0.481 37 F N -0.041 120.088 119.950 0.298 0.000 2.710 37 F HA 0.216 4.743 4.527 0.000 0.000 0.298 37 F C 1.895 177.737 175.800 0.069 0.000 1.137 37 F CA 0.317 58.403 58.000 0.144 0.000 1.444 37 F CB -0.599 38.510 39.000 0.181 0.000 1.111 37 F HN 0.186 nan 8.300 nan 0.000 0.580 38 G N 1.737 110.710 108.800 0.288 0.000 2.225 38 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 38 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 38 G C -0.169 174.833 174.900 0.170 0.000 1.024 38 G CA 0.161 45.361 45.100 0.167 0.000 0.784 38 G HN 0.328 nan 8.290 nan 0.000 0.507 39 L N -1.007 120.352 121.223 0.226 0.000 2.301 39 L HA 0.726 5.066 4.340 0.000 0.000 0.264 39 L C 1.313 178.273 176.870 0.150 0.000 1.016 39 L CA -1.040 53.889 54.840 0.148 0.000 0.821 39 L CB 1.864 43.987 42.059 0.107 0.000 1.346 39 L HN 0.459 nan 8.230 nan 0.000 0.429 40 C N -0.327 119.033 119.300 0.100 0.000 2.347 40 C HA 0.457 4.917 4.460 0.000 0.000 0.366 40 C C 1.715 176.753 174.990 0.080 0.000 1.241 40 C CA -0.730 58.363 59.018 0.125 0.000 2.360 40 C CB 1.126 28.916 27.740 0.083 0.000 2.290 40 C HN 0.996 nan 8.230 nan 0.000 0.587 41 R N 1.025 121.610 120.500 0.142 0.000 2.303 41 R HA 0.010 4.350 4.340 0.000 0.000 0.225 41 R C 1.049 177.336 176.300 -0.022 0.000 1.114 41 R CA 1.975 58.116 56.100 0.069 0.000 1.007 41 R CB -0.785 29.618 30.300 0.171 0.000 0.861 41 R HN 0.851 nan 8.270 nan 0.000 0.471 42 I N -0.943 119.621 120.570 -0.010 0.000 2.729 42 I HA -0.029 4.141 4.170 0.000 0.000 0.256 42 I C 0.764 176.853 176.117 -0.046 0.000 1.115 42 I CA 0.117 61.399 61.300 -0.030 0.000 1.446 42 I CB -0.042 37.951 38.000 -0.012 0.000 1.176 42 I HN 0.115 nan 8.210 nan 0.000 0.446 43 C N 2.013 121.296 119.300 -0.029 0.000 2.389 43 C HA 0.198 4.658 4.460 0.000 0.000 0.416 43 C C 1.689 176.645 174.990 -0.057 0.000 1.304 43 C CA 0.285 59.289 59.018 -0.024 0.000 1.675 43 C CB -1.991 25.753 27.740 0.006 0.000 1.989 43 C HN 0.490 nan 8.230 nan 0.000 0.591 44 L N -0.723 120.431 121.223 -0.115 0.000 2.658 44 L HA 0.275 4.615 4.340 0.000 0.000 0.222 44 L C 2.387 179.176 176.870 -0.136 0.000 1.033 44 L CA 0.096 54.800 54.840 -0.226 0.000 0.949 44 L CB -0.490 41.295 42.059 -0.457 0.000 1.698 44 L HN 0.138 nan 8.230 nan 0.000 0.498 45 R N 0.272 120.708 120.500 -0.106 0.000 2.148 45 R HA -0.083 4.257 4.340 0.000 0.000 0.223 45 R C 1.742 178.012 176.300 -0.051 0.000 1.088 45 R CA 1.477 57.555 56.100 -0.036 0.000 0.985 45 R CB 0.089 30.335 30.300 -0.089 0.000 0.880 45 R HN 0.482 nan 8.270 nan 0.000 0.451 46 E N 0.294 120.451 120.200 -0.071 0.000 2.006 46 E HA -0.182 4.168 4.350 0.000 0.000 0.192 46 E C 2.040 178.654 176.600 0.023 0.000 0.993 46 E CA 1.291 57.656 56.400 -0.059 0.000 0.808 46 E CB -0.088 29.585 29.700 -0.044 0.000 0.764 46 E HN 0.283 nan 8.360 nan 0.000 0.449 47 L N 0.848 122.092 121.223 0.036 0.000 1.994 47 L HA -0.202 4.138 4.340 0.000 0.000 0.208 47 L C 2.719 179.649 176.870 0.101 0.000 1.071 47 L CA 1.040 55.920 54.840 0.068 0.000 0.745 47 L CB -0.714 41.390 42.059 0.076 0.000 0.892 47 L HN 0.153 nan 8.230 nan 0.000 0.431 48 A N -0.087 122.799 122.820 0.110 0.000 1.896 48 A HA -0.333 3.987 4.320 0.000 0.000 0.220 48 A C 2.009 179.655 177.584 0.104 0.000 1.206 48 A CA 2.470 54.575 52.037 0.112 0.000 0.647 48 A CB -1.105 17.949 19.000 0.090 0.000 0.828 48 A HN 0.489 nan 8.150 nan 0.000 0.455 49 H N -0.433 118.637 119.070 -0.000 0.000 2.387 49 H HA -0.018 4.538 4.556 0.000 0.000 0.299 49 H C 1.582 176.915 175.328 0.008 0.000 1.099 49 H CA 1.657 57.706 56.048 0.001 0.000 1.315 49 H CB -0.112 29.647 29.762 -0.006 0.000 1.380 49 H HN 0.511 nan 8.280 nan 0.000 0.513 50 K N -0.131 120.350 120.400 0.134 0.000 2.569 50 K HA 0.047 4.367 4.320 0.000 0.000 0.193 50 K C 1.208 177.842 176.600 0.057 0.000 1.026 50 K CA 0.444 56.778 56.287 0.078 0.000 1.093 50 K CB 0.260 32.799 32.500 0.064 0.000 0.849 50 K HN 0.486 nan 8.250 nan 0.000 0.509 51 G N 1.555 110.386 108.800 0.052 0.000 2.382 51 G HA2 -0.420 3.540 3.960 0.000 0.000 0.259 51 G HA3 -0.420 3.540 3.960 0.000 0.000 0.259 51 G C 0.795 175.728 174.900 0.054 0.000 1.009 51 G CA 0.700 45.824 45.100 0.040 0.000 0.625 51 G HN 0.487 nan 8.290 nan 0.000 0.541 52 Q N -0.337 119.500 119.800 0.061 0.000 2.585 52 Q HA 0.064 4.404 4.340 0.000 0.000 0.219 52 Q C 0.684 176.737 176.000 0.090 0.000 0.984 52 Q CA 0.493 56.336 55.803 0.066 0.000 0.915 52 Q CB -0.150 28.626 28.738 0.064 0.000 0.967 52 Q HN 0.618 nan 8.270 nan 0.000 0.530 53 L N 1.650 122.941 121.223 0.113 0.000 2.295 53 L HA 0.342 4.682 4.340 0.000 0.000 0.281 53 L C -2.243 174.695 176.870 0.114 0.000 1.018 53 L CA -2.272 52.667 54.840 0.166 0.000 0.841 53 L CB 1.057 43.294 42.059 0.297 0.000 1.218 53 L HN -0.238 nan 8.230 nan 0.000 0.424 54 P HA -0.049 nan 4.420 nan 0.000 0.255 54 P C 1.025 178.350 177.300 0.043 0.000 1.161 54 P CA 0.978 64.103 63.100 0.042 0.000 0.768 54 P CB 0.572 32.284 31.700 0.020 0.000 0.746 55 G N 2.174 110.995 108.800 0.034 0.000 2.302 55 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 55 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 55 G C 0.318 175.238 174.900 0.032 0.000 0.995 55 G CA 0.133 45.248 45.100 0.025 0.000 0.622 55 G HN 0.538 nan 8.290 nan 0.000 0.538 56 V N 2.209 122.162 119.914 0.066 0.000 2.409 56 V HA 0.396 4.516 4.120 0.000 0.000 0.270 56 V C 0.892 177.012 176.094 0.042 0.000 1.019 56 V CA 0.645 62.996 62.300 0.085 0.000 1.066 56 V CB 0.739 32.679 31.823 0.195 0.000 1.021 56 V HN 0.563 nan 8.190 nan 0.000 0.476 57 R N 4.153 124.665 120.500 0.021 0.000 2.711 57 R HA 0.367 4.707 4.340 0.000 0.000 0.284 57 R C -0.020 176.275 176.300 -0.008 0.000 0.968 57 R CA -1.084 55.015 56.100 -0.002 0.000 0.924 57 R CB 1.039 31.340 30.300 0.003 0.000 1.162 57 R HN 0.430 nan 8.270 nan 0.000 0.465 58 K N 2.752 123.127 120.400 -0.041 0.000 2.367 58 K HA -0.010 4.310 4.320 0.000 0.000 0.275 58 K C -0.714 175.894 176.600 0.013 0.000 1.125 58 K CA 0.406 56.668 56.287 -0.042 0.000 1.133 58 K CB -0.116 32.334 32.500 -0.084 0.000 0.875 58 K HN 0.687 nan 8.250 nan 0.000 0.467 59 A N 3.224 126.076 122.820 0.053 0.000 2.483 59 A HA 0.204 4.524 4.320 0.000 0.000 0.238 59 A C 0.127 177.781 177.584 0.117 0.000 1.070 59 A CA 0.279 52.400 52.037 0.139 0.000 0.770 59 A CB 0.321 19.462 19.000 0.236 0.000 1.008 59 A HN 0.660 nan 8.150 nan 0.000 0.497 60 S N 1.584 117.402 115.700 0.196 0.000 2.428 60 S HA 0.496 4.966 4.470 0.000 0.000 0.269 60 S C -1.105 173.612 174.600 0.194 0.000 1.026 60 S CA -0.150 58.096 58.200 0.077 0.000 1.019 60 S CB -0.330 62.883 63.200 0.021 0.000 1.191 60 S HN 1.642 nan 8.310 nan 0.000 0.429 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 29.457 29.460 -0.005 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535