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 2hhh_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 0.000 177.605 177.584 0.034 0.000 1.274 2 A CA 0.000 52.063 52.037 0.044 0.000 0.836 2 A CB 0.000 19.021 19.000 0.036 0.000 0.831 3 R N 0.798 121.321 120.500 0.037 0.000 2.738 3 R HA 0.346 4.686 4.340 0.000 0.000 0.268 3 R C 1.174 177.491 176.300 0.028 0.000 1.062 3 R CA 0.113 56.230 56.100 0.030 0.000 1.158 3 R CB 0.600 30.918 30.300 0.030 0.000 1.046 3 R HN 0.332 nan 8.270 nan 0.000 0.493 4 K N 1.384 121.796 120.400 0.022 0.000 2.044 4 K HA -0.291 4.029 4.320 0.000 0.000 0.210 4 K C 2.003 178.616 176.600 0.023 0.000 1.049 4 K CA 1.991 58.289 56.287 0.018 0.000 0.927 4 K CB -0.324 32.184 32.500 0.014 0.000 0.713 4 K HN 0.697 nan 8.250 nan 0.000 0.443 5 A N 1.904 124.740 122.820 0.027 0.000 1.859 5 A HA -0.219 4.101 4.320 0.000 0.000 0.218 5 A C 1.983 179.595 177.584 0.046 0.000 1.242 5 A CA 1.765 53.821 52.037 0.033 0.000 0.661 5 A CB -1.135 17.885 19.000 0.033 0.000 0.842 5 A HN 0.291 nan 8.150 nan 0.000 0.455 6 L N -0.265 120.994 121.223 0.060 0.000 2.661 6 L HA -0.094 4.246 4.340 0.000 0.000 0.236 6 L C 0.323 177.242 176.870 0.082 0.000 1.176 6 L CA 0.419 55.318 54.840 0.098 0.000 0.836 6 L CB -0.715 41.410 42.059 0.111 0.000 0.960 6 L HN 0.414 nan 8.230 nan 0.000 0.455 7 I N -0.176 120.414 120.570 0.034 0.000 3.261 7 I HA 0.006 4.176 4.170 0.000 0.000 0.341 7 I C 1.432 177.544 176.117 -0.009 0.000 1.355 7 I CA 0.096 61.389 61.300 -0.011 0.000 1.070 7 I CB -0.032 37.961 38.000 -0.011 0.000 1.742 7 I HN 0.253 nan 8.210 nan 0.000 0.498 8 E N 1.291 121.501 120.200 0.017 0.000 2.476 8 E HA -0.033 4.317 4.350 0.000 0.000 0.199 8 E C 1.798 178.407 176.600 0.014 0.000 1.021 8 E CA -0.204 56.212 56.400 0.027 0.000 0.907 8 E CB 0.177 29.913 29.700 0.059 0.000 0.974 8 E HN 0.209 nan 8.360 nan 0.000 0.489 9 K N 2.057 122.432 120.400 -0.042 0.000 2.113 9 K HA -0.166 4.154 4.320 0.000 0.000 0.208 9 K C 1.908 178.463 176.600 -0.074 0.000 1.047 9 K CA 1.585 57.800 56.287 -0.120 0.000 0.928 9 K CB -0.505 31.697 32.500 -0.498 0.000 0.716 9 K HN 0.215 nan 8.250 nan 0.000 0.446 10 A N 1.590 124.368 122.820 -0.069 0.000 1.997 10 A HA -0.178 4.142 4.320 0.000 0.000 0.221 10 A C 1.470 179.042 177.584 -0.020 0.000 1.172 10 A CA 1.554 53.565 52.037 -0.044 0.000 0.645 10 A CB -0.482 18.499 19.000 -0.032 0.000 0.813 10 A HN 0.409 nan 8.150 nan 0.000 0.454 11 K N 0.102 120.498 120.400 -0.006 0.000 3.414 11 K HA -0.018 4.302 4.320 0.000 0.000 0.297 11 K C 0.906 177.510 176.600 0.006 0.000 0.885 11 K CA -0.254 56.036 56.287 0.004 0.000 1.051 11 K CB -0.176 32.333 32.500 0.016 0.000 1.158 11 K HN 0.284 nan 8.250 nan 0.000 0.365 12 R N -0.275 120.225 120.500 -0.001 0.000 2.324 12 R HA -0.255 4.085 4.340 0.000 0.000 0.193 12 R C 0.383 176.688 176.300 0.008 0.000 0.998 12 R CA 2.269 58.370 56.100 0.001 0.000 0.222 12 R CB -2.337 27.959 30.300 -0.006 0.000 0.607 12 R HN 0.411 nan 8.270 nan 0.000 0.227 13 T N 3.108 117.660 114.554 -0.004 0.000 2.465 13 T HA -0.104 4.246 4.350 0.000 0.000 0.361 13 T C -1.398 173.302 174.700 -0.000 0.000 1.146 13 T CA 0.589 62.680 62.100 -0.016 0.000 3.945 13 T CB -0.207 68.650 68.868 -0.017 0.000 0.543 13 T HN 0.438 nan 8.240 nan 0.000 0.197 14 P HA 0.004 nan 4.420 nan 0.000 0.237 14 P C 0.912 178.229 177.300 0.029 0.000 1.178 14 P CA 0.526 63.663 63.100 0.060 0.000 0.766 14 P CB 0.209 31.959 31.700 0.083 0.000 0.876 15 K N -2.078 118.243 120.400 -0.132 0.000 3.595 15 K HA -0.192 4.128 4.320 0.000 0.000 0.284 15 K C -0.918 175.091 176.600 -0.985 0.000 1.150 15 K CA 1.183 57.202 56.287 -0.445 0.000 1.056 15 K CB -1.165 31.171 32.500 -0.273 0.000 1.354 15 K HN 0.228 nan 8.250 nan 0.000 0.448 16 F N 0.489 120.448 119.950 0.016 0.000 3.055 16 F HA 0.153 4.680 4.527 0.000 0.000 0.358 16 F C 0.445 176.256 175.800 0.019 0.000 1.262 16 F CA -0.621 57.386 58.000 0.013 0.000 1.172 16 F CB 1.148 40.154 39.000 0.010 0.000 1.503 16 F HN -0.135 nan 8.300 nan 0.000 0.621 17 K N 0.100 120.578 120.400 0.131 0.000 2.521 17 K HA -0.191 4.129 4.320 0.000 0.000 0.198 17 K C 1.043 177.705 176.600 0.104 0.000 1.046 17 K CA 2.130 58.472 56.287 0.092 0.000 0.931 17 K CB -0.799 31.736 32.500 0.058 0.000 0.764 17 K HN 0.543 nan 8.250 nan 0.000 0.487 18 V N -1.959 118.035 119.914 0.134 0.000 2.446 18 V HA 0.024 4.144 4.120 0.000 0.000 0.244 18 V C 1.485 177.641 176.094 0.103 0.000 1.039 18 V CA 0.563 62.921 62.300 0.096 0.000 1.045 18 V CB -0.656 31.208 31.823 0.068 0.000 0.681 18 V HN 0.216 nan 8.190 nan 0.000 0.459 19 R N 2.099 122.678 120.500 0.132 0.000 3.425 19 R HA 0.381 4.721 4.340 0.000 0.000 0.213 19 R C 0.355 176.775 176.300 0.201 0.000 1.890 19 R CA 0.515 56.694 56.100 0.131 0.000 1.589 19 R CB -0.812 29.578 30.300 0.149 0.000 1.095 19 R HN 0.647 nan 8.270 nan 0.000 0.547 20 A N 1.482 124.417 122.820 0.191 0.000 2.288 20 A HA 0.451 4.771 4.320 0.000 0.000 0.320 20 A C -0.910 176.842 177.584 0.281 0.000 1.217 20 A CA -0.730 51.433 52.037 0.209 0.000 0.840 20 A CB 0.420 19.483 19.000 0.105 0.000 1.179 20 A HN 0.409 nan 8.150 nan 0.000 0.504 21 Y N 1.060 121.373 120.300 0.022 0.000 2.400 21 Y HA 0.428 4.978 4.550 0.000 0.000 0.335 21 Y C 0.949 176.861 175.900 0.020 0.000 1.066 21 Y CA -0.879 57.232 58.100 0.018 0.000 1.285 21 Y CB -0.680 37.789 38.460 0.016 0.000 1.103 21 Y HN 0.933 nan 8.280 nan 0.000 0.490 22 T N 0.089 114.642 114.554 -0.000 0.000 1.967 22 T HA -0.437 3.913 4.350 0.000 0.000 0.153 22 T C 0.547 175.191 174.700 -0.093 0.000 1.769 22 T CA 1.828 63.911 62.100 -0.030 0.000 0.890 22 T CB -1.038 67.849 68.868 0.032 0.000 0.771 22 T HN 0.942 nan 8.240 nan 0.000 0.429 23 R N -0.220 120.249 120.500 -0.052 0.000 1.052 23 R HA -0.131 4.209 4.340 0.000 0.000 0.427 23 R C 0.144 176.440 176.300 -0.007 0.000 1.365 23 R CA 0.425 56.496 56.100 -0.049 0.000 1.346 23 R CB -1.605 28.603 30.300 -0.154 0.000 3.713 23 R HN 0.963 nan 8.270 nan 0.000 0.503 24 C N 2.693 122.005 119.300 0.020 0.000 2.576 24 C HA 0.196 4.656 4.460 0.000 0.000 0.401 24 C C 2.368 177.370 174.990 0.021 0.000 1.314 24 C CA 0.264 59.307 59.018 0.040 0.000 1.855 24 C CB 0.208 27.979 27.740 0.051 0.000 2.537 24 C HN 0.605 nan 8.230 nan 0.000 0.578 25 V N 6.515 126.447 119.914 0.030 0.000 3.330 25 V HA -0.054 4.066 4.120 0.000 0.000 0.273 25 V C 1.980 178.085 176.094 0.018 0.000 1.179 25 V CA 2.355 64.666 62.300 0.018 0.000 1.174 25 V CB -1.050 30.791 31.823 0.030 0.000 0.794 25 V HN 0.993 nan 8.190 nan 0.000 0.527 26 R N -0.889 119.625 120.500 0.023 0.000 2.191 26 R HA 0.055 4.395 4.340 0.000 0.000 0.187 26 R C 2.150 178.460 176.300 0.016 0.000 1.078 26 R CA 1.185 57.296 56.100 0.018 0.000 1.139 26 R CB -0.258 30.054 30.300 0.020 0.000 1.120 26 R HN 0.639 nan 8.270 nan 0.000 0.536 27 C N -0.516 118.797 119.300 0.021 0.000 2.799 27 C HA 0.527 4.987 4.460 0.000 0.000 0.267 27 C C 1.519 176.522 174.990 0.022 0.000 1.257 27 C CA 0.064 59.095 59.018 0.021 0.000 1.702 27 C CB -0.075 27.680 27.740 0.026 0.000 1.934 27 C HN 0.795 nan 8.230 nan 0.000 0.594 28 G N 1.068 109.879 108.800 0.019 0.000 2.234 28 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 28 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 28 G C 0.310 175.228 174.900 0.029 0.000 0.987 28 G CA 0.475 45.585 45.100 0.016 0.000 0.625 28 G HN 0.827 nan 8.290 nan 0.000 0.532 29 R N 1.074 121.595 120.500 0.036 0.000 2.537 29 R HA 0.492 4.832 4.340 0.000 0.000 0.281 29 R C 1.387 177.719 176.300 0.054 0.000 0.988 29 R CA 1.595 57.723 56.100 0.047 0.000 1.077 29 R CB 0.490 30.819 30.300 0.048 0.000 0.932 29 R HN 0.691 nan 8.270 nan 0.000 0.409 30 A N 4.314 127.177 122.820 0.071 0.000 1.999 30 A HA 0.119 4.439 4.320 0.000 0.000 0.200 30 A C 1.755 179.390 177.584 0.085 0.000 1.363 30 A CA 0.124 52.219 52.037 0.097 0.000 0.844 30 A CB -0.149 18.957 19.000 0.177 0.000 0.954 30 A HN 0.641 nan 8.150 nan 0.000 0.481 31 R N 1.675 122.216 120.500 0.067 0.000 2.165 31 R HA -0.154 4.186 4.340 0.000 0.000 0.254 31 R C 0.391 176.705 176.300 0.023 0.000 1.153 31 R CA 1.936 58.062 56.100 0.043 0.000 0.971 31 R CB -0.495 29.825 30.300 0.033 0.000 0.878 31 R HN 0.651 nan 8.270 nan 0.000 0.449 32 S N -1.516 114.197 115.700 0.022 0.000 2.488 32 S HA 0.356 4.826 4.470 0.000 0.000 0.151 32 S C -0.639 173.959 174.600 -0.003 0.000 1.401 32 S CA -0.626 57.562 58.200 -0.020 0.000 1.221 32 S CB 0.420 63.593 63.200 -0.045 0.000 1.407 32 S HN 0.112 nan 8.310 nan 0.000 0.406 33 V N 0.640 120.565 119.914 0.019 0.000 2.394 33 V HA 0.712 4.832 4.120 0.000 0.000 0.282 33 V C -0.455 175.697 176.094 0.096 0.000 1.031 33 V CA -0.860 61.502 62.300 0.103 0.000 0.881 33 V CB -0.342 31.542 31.823 0.101 0.000 0.982 33 V HN 0.611 nan 8.190 nan 0.000 0.451 34 Y N 3.457 123.824 120.300 0.112 0.000 2.330 34 Y HA 0.397 4.947 4.550 0.000 0.000 0.341 34 Y C 1.730 177.696 175.900 0.110 0.000 1.278 34 Y CA -0.048 58.123 58.100 0.117 0.000 1.453 34 Y CB 0.677 39.241 38.460 0.173 0.000 1.342 34 Y HN 0.625 nan 8.280 nan 0.000 0.590 35 R N 0.456 121.096 120.500 0.233 0.000 2.055 35 R HA -0.072 4.268 4.340 0.000 0.000 0.221 35 R C 1.917 178.290 176.300 0.121 0.000 1.154 35 R CA 0.838 57.019 56.100 0.135 0.000 0.975 35 R CB -0.520 29.825 30.300 0.074 0.000 0.869 35 R HN 0.681 nan 8.270 nan 0.000 0.437 36 F N 0.737 120.609 119.950 -0.130 0.000 2.192 36 F HA -0.296 4.231 4.527 0.000 0.000 0.300 36 F C 1.087 176.555 175.800 -0.554 0.000 1.051 36 F CA 1.629 59.390 58.000 -0.398 0.000 1.309 36 F CB -0.009 38.616 39.000 -0.625 0.000 1.056 36 F HN -0.017 nan 8.300 nan 0.000 0.505 37 F N -2.190 117.974 119.950 0.358 0.000 2.577 37 F HA 0.335 4.862 4.527 0.000 0.000 0.276 37 F C 2.003 177.881 175.800 0.130 0.000 1.032 37 F CA 0.417 58.551 58.000 0.224 0.000 1.297 37 F CB -0.246 38.843 39.000 0.149 0.000 1.061 37 F HN -0.160 nan 8.300 nan 0.000 0.680 38 G N 1.711 110.702 108.800 0.318 0.000 2.131 38 G HA2 -0.239 3.721 3.960 0.000 0.000 0.223 38 G HA3 -0.239 3.721 3.960 0.000 0.000 0.223 38 G C -0.296 174.711 174.900 0.177 0.000 0.990 38 G CA -0.100 45.115 45.100 0.192 0.000 0.671 38 G HN 0.212 nan 8.290 nan 0.000 0.521 39 L N 0.599 121.965 121.223 0.239 0.000 2.334 39 L HA 0.646 4.986 4.340 0.000 0.000 0.273 39 L C 1.667 178.659 176.870 0.203 0.000 1.013 39 L CA -1.145 53.794 54.840 0.165 0.000 0.816 39 L CB 1.474 43.595 42.059 0.103 0.000 1.278 39 L HN 0.443 nan 8.230 nan 0.000 0.431 40 C N 0.618 120.002 119.300 0.140 0.000 2.705 40 C HA 0.236 4.696 4.460 0.000 0.000 0.365 40 C C 1.834 176.934 174.990 0.184 0.000 1.353 40 C CA -0.655 58.453 59.018 0.149 0.000 2.339 40 C CB 0.070 27.864 27.740 0.090 0.000 2.576 40 C HN 1.048 nan 8.230 nan 0.000 0.716 41 R N 0.692 121.317 120.500 0.207 0.000 2.357 41 R HA 0.111 4.451 4.340 0.000 0.000 0.202 41 R C 0.843 177.202 176.300 0.098 0.000 1.047 41 R CA 1.455 57.693 56.100 0.229 0.000 1.034 41 R CB -0.885 29.552 30.300 0.229 0.000 0.875 41 R HN 0.862 nan 8.270 nan 0.000 0.473 42 I N -1.130 119.481 120.570 0.068 0.000 2.962 42 I HA -0.087 4.083 4.170 0.000 0.000 0.246 42 I C 1.728 177.847 176.117 0.004 0.000 1.091 42 I CA 0.229 61.549 61.300 0.033 0.000 1.469 42 I CB -0.521 37.500 38.000 0.036 0.000 1.324 42 I HN 0.149 nan 8.210 nan 0.000 0.461 43 C N 1.272 120.579 119.300 0.012 0.000 2.391 43 C HA -0.206 4.254 4.460 0.000 0.000 0.276 43 C C 2.775 177.725 174.990 -0.067 0.000 1.217 43 C CA 1.001 60.011 59.018 -0.013 0.000 1.766 43 C CB -1.130 26.614 27.740 0.007 0.000 2.046 43 C HN 0.529 nan 8.230 nan 0.000 0.475 44 L N 2.073 123.253 121.223 -0.072 0.000 1.978 44 L HA -0.212 4.128 4.340 0.000 0.000 0.218 44 L C 2.634 179.354 176.870 -0.250 0.000 1.075 44 L CA 2.562 57.283 54.840 -0.199 0.000 0.767 44 L CB -1.140 40.805 42.059 -0.189 0.000 0.890 44 L HN 0.382 nan 8.230 nan 0.000 0.434 45 R N -0.441 119.944 120.500 -0.192 0.000 2.073 45 R HA -0.173 4.167 4.340 0.000 0.000 0.234 45 R C 2.138 178.299 176.300 -0.233 0.000 1.134 45 R CA 1.848 57.790 56.100 -0.262 0.000 0.952 45 R CB -0.457 29.753 30.300 -0.150 0.000 0.850 45 R HN 0.616 nan 8.270 nan 0.000 0.433 46 E N 0.276 120.422 120.200 -0.091 0.000 2.187 46 E HA -0.237 4.113 4.350 0.000 0.000 0.199 46 E C 2.003 178.579 176.600 -0.040 0.000 1.004 46 E CA 1.509 57.897 56.400 -0.021 0.000 0.813 46 E CB -0.067 29.628 29.700 -0.008 0.000 0.736 46 E HN 0.467 nan 8.360 nan 0.000 0.468 47 L N -0.163 120.994 121.223 -0.110 0.000 2.200 47 L HA 0.075 4.415 4.340 0.000 0.000 0.200 47 L C 2.609 179.394 176.870 -0.142 0.000 1.072 47 L CA 0.513 55.287 54.840 -0.110 0.000 0.787 47 L CB -0.468 41.505 42.059 -0.144 0.000 0.957 47 L HN 0.029 nan 8.230 nan 0.000 0.459 48 A N 0.200 122.871 122.820 -0.250 0.000 1.944 48 A HA -0.339 3.981 4.320 0.000 0.000 0.222 48 A C 2.129 179.609 177.584 -0.175 0.000 1.237 48 A CA 2.390 54.258 52.037 -0.282 0.000 0.668 48 A CB -1.038 17.721 19.000 -0.402 0.000 0.830 48 A HN 0.470 nan 8.150 nan 0.000 0.471 49 H N -0.489 118.537 119.070 -0.072 0.000 2.326 49 H HA -0.009 4.547 4.556 0.000 0.000 0.301 49 H C 1.789 177.093 175.328 -0.041 0.000 1.081 49 H CA 1.581 57.600 56.048 -0.048 0.000 1.334 49 H CB -0.351 29.389 29.762 -0.038 0.000 1.385 49 H HN 0.570 nan 8.280 nan 0.000 0.504 50 K N 0.286 120.738 120.400 0.086 0.000 2.585 50 K HA -0.027 4.293 4.320 0.000 0.000 0.194 50 K C 0.965 177.572 176.600 0.011 0.000 1.037 50 K CA 0.531 56.839 56.287 0.035 0.000 0.964 50 K CB 0.068 32.577 32.500 0.014 0.000 0.787 50 K HN 0.445 nan 8.250 nan 0.000 0.488 51 G N 1.869 110.669 108.800 0.001 0.000 2.179 51 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 51 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 51 G C 0.362 175.249 174.900 -0.022 0.000 1.010 51 G CA 0.348 45.441 45.100 -0.012 0.000 0.736 51 G HN 0.467 nan 8.290 nan 0.000 0.513 52 Q N -0.970 118.807 119.800 -0.037 0.000 2.280 52 Q HA 0.360 4.700 4.340 0.000 0.000 0.202 52 Q C 0.678 176.646 176.000 -0.052 0.000 0.903 52 Q CA 0.198 55.979 55.803 -0.035 0.000 0.948 52 Q CB 0.276 28.994 28.738 -0.033 0.000 1.058 52 Q HN 0.571 nan 8.270 nan 0.000 0.493 53 L N 2.955 124.132 121.223 -0.078 0.000 2.384 53 L HA 0.368 4.708 4.340 0.000 0.000 0.261 53 L C -2.217 174.644 176.870 -0.015 0.000 1.024 53 L CA -1.973 52.814 54.840 -0.087 0.000 0.899 53 L CB 1.003 42.897 42.059 -0.275 0.000 1.243 53 L HN -0.085 nan 8.230 nan 0.000 0.449 54 P HA -0.126 nan 4.420 nan 0.000 0.259 54 P C 0.973 178.313 177.300 0.067 0.000 1.155 54 P CA 1.342 64.472 63.100 0.051 0.000 0.759 54 P CB 0.760 32.502 31.700 0.070 0.000 0.753 55 G N 1.921 110.746 108.800 0.041 0.000 2.220 55 G HA2 -0.265 3.695 3.960 0.000 0.000 0.269 55 G HA3 -0.265 3.695 3.960 0.000 0.000 0.269 55 G C 0.123 175.033 174.900 0.018 0.000 0.977 55 G CA 0.129 45.252 45.100 0.038 0.000 0.634 55 G HN 0.583 nan 8.290 nan 0.000 0.539 56 V N 1.944 121.857 119.914 -0.002 0.000 2.387 56 V HA 0.480 4.600 4.120 0.000 0.000 0.260 56 V C 0.948 177.011 176.094 -0.051 0.000 1.054 56 V CA 0.230 62.501 62.300 -0.048 0.000 0.967 56 V CB 0.830 32.575 31.823 -0.130 0.000 1.036 56 V HN 0.537 nan 8.190 nan 0.000 0.481 57 R N 3.978 124.456 120.500 -0.035 0.000 2.843 57 R HA 0.527 4.867 4.340 0.000 0.000 0.232 57 R C -0.337 175.958 176.300 -0.009 0.000 1.305 57 R CA -1.008 55.083 56.100 -0.014 0.000 1.096 57 R CB 0.992 31.292 30.300 0.000 0.000 1.455 57 R HN 0.416 nan 8.270 nan 0.000 0.520 58 K N 1.119 121.532 120.400 0.022 0.000 2.253 58 K HA 0.298 4.618 4.320 0.000 0.000 0.277 58 K C -0.678 175.966 176.600 0.074 0.000 1.053 58 K CA -0.272 56.043 56.287 0.046 0.000 0.892 58 K CB 1.704 34.242 32.500 0.062 0.000 1.102 58 K HN 0.661 nan 8.250 nan 0.000 0.469 59 A N 2.006 124.889 122.820 0.106 0.000 2.406 59 A HA 0.333 4.653 4.320 0.000 0.000 0.243 59 A C 0.058 177.809 177.584 0.279 0.000 1.082 59 A CA 0.050 52.202 52.037 0.192 0.000 0.786 59 A CB 0.510 19.663 19.000 0.256 0.000 1.029 59 A HN 0.569 nan 8.150 nan 0.000 0.495 60 S N 0.174 116.121 115.700 0.413 0.000 2.581 60 S HA 0.517 4.987 4.470 0.000 0.000 0.306 60 S C -1.230 173.644 174.600 0.457 0.000 1.080 60 S CA -0.039 58.360 58.200 0.332 0.000 0.925 60 S CB -0.174 63.114 63.200 0.146 0.000 1.128 60 S HN 1.670 nan 8.310 nan 0.000 0.451 61 W N 0.000 121.301 121.300 0.001 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.346 57.345 0.002 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