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 3i8h_1_Q 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 0.000 177.602 177.584 0.030 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 0.026 0.000 0.831 3 R N 1.528 122.045 120.500 0.029 0.000 1.747 3 R HA 0.318 4.658 4.340 0.000 0.000 0.136 3 R C 1.607 177.928 176.300 0.035 0.000 2.116 3 R CA 0.472 56.592 56.100 0.034 0.000 1.739 3 R CB -0.195 30.122 30.300 0.027 0.000 1.333 3 R HN 0.691 nan 8.270 nan 0.000 0.480 4 K N 0.462 120.878 120.400 0.027 0.000 2.056 4 K HA -0.292 4.028 4.320 0.000 0.000 0.225 4 K C 1.928 178.545 176.600 0.027 0.000 1.053 4 K CA 2.334 58.636 56.287 0.025 0.000 0.966 4 K CB -0.546 31.964 32.500 0.018 0.000 0.735 4 K HN 0.452 nan 8.250 nan 0.000 0.455 5 A N 0.768 123.604 122.820 0.027 0.000 2.084 5 A HA -0.173 4.147 4.320 0.000 0.000 0.221 5 A C 2.066 179.675 177.584 0.042 0.000 1.161 5 A CA 1.476 53.530 52.037 0.029 0.000 0.653 5 A CB -0.409 18.607 19.000 0.027 0.000 0.802 5 A HN 0.269 nan 8.150 nan 0.000 0.457 6 L N -0.679 120.577 121.223 0.054 0.000 2.221 6 L HA 0.028 4.368 4.340 0.000 0.000 0.202 6 L C 2.523 179.447 176.870 0.090 0.000 1.074 6 L CA 0.987 55.879 54.840 0.086 0.000 0.795 6 L CB -0.364 41.752 42.059 0.095 0.000 0.960 6 L HN 0.638 nan 8.230 nan 0.000 0.458 7 I N -2.175 118.434 120.570 0.064 0.000 2.361 7 I HA -0.242 3.928 4.170 0.000 0.000 0.251 7 I C 2.253 178.376 176.117 0.010 0.000 1.133 7 I CA 1.496 62.823 61.300 0.044 0.000 1.413 7 I CB -0.231 37.789 38.000 0.034 0.000 1.073 7 I HN 0.198 nan 8.210 nan 0.000 0.424 8 E N 2.138 122.347 120.200 0.015 0.000 2.016 8 E HA -0.233 4.117 4.350 0.000 0.000 0.190 8 E C 2.176 178.772 176.600 -0.007 0.000 0.985 8 E CA 1.602 58.003 56.400 0.001 0.000 0.802 8 E CB -0.236 29.469 29.700 0.008 0.000 0.762 8 E HN 0.509 nan 8.360 nan 0.000 0.448 9 K N -0.435 119.975 120.400 0.018 0.000 2.442 9 K HA -0.151 4.169 4.320 0.000 0.000 0.200 9 K C 1.563 178.155 176.600 -0.013 0.000 1.045 9 K CA 1.092 57.394 56.287 0.026 0.000 0.937 9 K CB -0.133 32.409 32.500 0.070 0.000 0.757 9 K HN 0.186 nan 8.250 nan 0.000 0.474 10 A N 1.090 123.864 122.820 -0.075 0.000 1.878 10 A HA -0.070 4.250 4.320 0.000 0.000 0.213 10 A C 1.716 179.174 177.584 -0.211 0.000 1.192 10 A CA 1.082 52.950 52.037 -0.282 0.000 0.619 10 A CB -0.233 18.554 19.000 -0.355 0.000 0.837 10 A HN 0.286 nan 8.150 nan 0.000 0.446 11 K N 0.495 120.823 120.400 -0.121 0.000 2.015 11 K HA -0.203 4.117 4.320 0.000 0.000 0.216 11 K C 0.735 177.291 176.600 -0.074 0.000 1.052 11 K CA 1.641 57.877 56.287 -0.085 0.000 0.937 11 K CB -0.420 32.050 32.500 -0.050 0.000 0.719 11 K HN 0.636 nan 8.250 nan 0.000 0.446 12 R N 2.096 122.562 120.500 -0.056 0.000 2.540 12 R HA 0.035 4.375 4.340 0.000 0.000 0.317 12 R C 0.268 176.537 176.300 -0.052 0.000 1.233 12 R CA 0.320 56.394 56.100 -0.045 0.000 1.003 12 R CB -0.223 30.059 30.300 -0.029 0.000 1.034 12 R HN -0.055 nan 8.270 nan 0.000 0.483 13 T N 2.476 116.996 114.554 -0.057 0.000 2.946 13 T HA -0.025 4.325 4.350 0.000 0.000 0.271 13 T C -1.235 173.439 174.700 -0.044 0.000 1.104 13 T CA 0.099 62.167 62.100 -0.052 0.000 1.114 13 T CB -0.778 68.062 68.868 -0.047 0.000 0.867 13 T HN 0.522 nan 8.240 nan 0.000 0.513 14 P HA -0.106 nan 4.420 nan 0.000 0.270 14 P C 0.064 177.299 177.300 -0.107 0.000 1.149 14 P CA 1.020 64.074 63.100 -0.078 0.000 0.752 14 P CB 0.209 31.872 31.700 -0.061 0.000 0.751 15 K N 0.714 120.982 120.400 -0.219 0.000 6.951 15 K HA -0.169 4.151 4.320 0.000 0.000 0.575 15 K C -0.233 176.169 176.600 -0.330 0.000 2.580 15 K CA 0.273 56.281 56.287 -0.465 0.000 2.030 15 K CB -1.005 31.298 32.500 -0.328 0.000 2.303 15 K HN 0.431 nan 8.250 nan 0.000 0.183 16 F N 1.086 121.045 119.950 0.015 0.000 2.000 16 F HA -0.297 4.230 4.527 0.000 0.000 0.460 16 F C 2.026 177.839 175.800 0.021 0.000 0.781 16 F CA 1.487 59.497 58.000 0.017 0.000 1.019 16 F CB -0.398 38.614 39.000 0.020 0.000 0.804 16 F HN 0.551 nan 8.300 nan 0.000 0.523 17 K N 1.041 121.527 120.400 0.144 0.000 2.281 17 K HA -0.122 4.198 4.320 0.000 0.000 0.203 17 K C 1.430 178.098 176.600 0.113 0.000 1.046 17 K CA 1.707 58.050 56.287 0.092 0.000 0.938 17 K CB -0.589 31.949 32.500 0.063 0.000 0.737 17 K HN 0.614 nan 8.250 nan 0.000 0.458 18 V N -0.797 119.206 119.914 0.147 0.000 2.913 18 V HA -0.099 4.021 4.120 0.000 0.000 0.260 18 V C 2.047 178.224 176.094 0.138 0.000 1.098 18 V CA 1.087 63.459 62.300 0.119 0.000 1.121 18 V CB -0.777 31.100 31.823 0.090 0.000 0.714 18 V HN 0.255 nan 8.190 nan 0.000 0.487 19 R N 1.206 121.814 120.500 0.178 0.000 2.127 19 R HA 0.360 4.700 4.340 0.000 0.000 0.217 19 R C 1.344 177.806 176.300 0.270 0.000 1.074 19 R CA 0.721 56.947 56.100 0.210 0.000 0.991 19 R CB -0.232 30.200 30.300 0.220 0.000 0.895 19 R HN 0.567 nan 8.270 nan 0.000 0.450 20 A N 1.735 124.648 122.820 0.156 0.000 2.531 20 A HA 0.181 4.501 4.320 0.000 0.000 0.236 20 A C -0.498 177.176 177.584 0.150 0.000 1.062 20 A CA 0.310 52.381 52.037 0.057 0.000 0.760 20 A CB -0.158 18.841 19.000 -0.001 0.000 0.995 20 A HN 0.329 nan 8.150 nan 0.000 0.501 21 Y N -0.699 119.619 120.300 0.030 0.000 2.588 21 Y HA 0.671 5.221 4.550 0.000 0.000 0.343 21 Y C 0.537 176.457 175.900 0.032 0.000 1.065 21 Y CA -0.731 57.387 58.100 0.030 0.000 1.038 21 Y CB 0.073 38.551 38.460 0.029 0.000 1.297 21 Y HN 0.797 nan 8.280 nan 0.000 0.467 22 T N -0.396 114.255 114.554 0.162 0.000 2.652 22 T HA 0.462 4.812 4.350 0.000 0.000 0.345 22 T C -0.221 174.552 174.700 0.121 0.000 1.051 22 T CA -0.066 62.093 62.100 0.099 0.000 1.021 22 T CB 0.466 69.407 68.868 0.123 0.000 1.141 22 T HN 1.001 nan 8.240 nan 0.000 0.518 23 R N -0.761 119.800 120.500 0.103 0.000 3.459 23 R HA 0.162 4.502 4.340 0.000 0.000 0.310 23 R C -0.511 175.839 176.300 0.082 0.000 0.782 23 R CA 0.018 56.182 56.100 0.106 0.000 1.006 23 R CB -0.710 29.625 30.300 0.057 0.000 1.441 23 R HN 1.206 nan 8.270 nan 0.000 0.418 24 c N 4.456 123.116 118.600 0.100 0.000 2.298 24 c HA 0.078 4.648 4.570 0.000 0.000 0.395 24 c C 1.793 175.922 174.090 0.065 0.000 1.526 24 c CA 0.159 56.544 56.329 0.092 0.000 1.458 24 c CB -0.668 41.896 42.510 0.089 0.000 2.506 24 c HN 0.623 nan 8.230 nan 0.000 0.604 25 V N 6.035 125.986 119.914 0.061 0.000 3.305 25 V HA -0.079 4.041 4.120 0.000 0.000 0.269 25 V C 2.356 178.471 176.094 0.036 0.000 1.157 25 V CA 2.083 64.409 62.300 0.043 0.000 1.157 25 V CB -1.481 30.366 31.823 0.041 0.000 0.772 25 V HN 0.976 nan 8.190 nan 0.000 0.498 26 R N -0.129 120.394 120.500 0.038 0.000 2.015 26 R HA 0.006 4.346 4.340 0.000 0.000 0.212 26 R C 2.306 178.619 176.300 0.022 0.000 1.304 26 R CA 1.426 57.542 56.100 0.026 0.000 1.040 26 R CB -0.614 29.698 30.300 0.020 0.000 0.915 26 R HN 0.445 nan 8.270 nan 0.000 0.465 27 c N 0.332 118.946 118.600 0.022 0.000 2.419 27 c HA 0.188 4.758 4.570 0.000 0.000 0.281 27 c C 1.901 176.009 174.090 0.029 0.000 1.336 27 c CA 0.702 57.043 56.329 0.020 0.000 1.770 27 c CB -0.981 41.541 42.510 0.020 0.000 1.929 27 c HN 0.925 nan 8.230 nan 0.000 0.509 28 G N 0.349 109.172 108.800 0.039 0.000 2.241 28 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 28 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 28 G C 0.503 175.440 174.900 0.061 0.000 0.998 28 G CA 0.371 45.498 45.100 0.045 0.000 0.621 28 G HN 0.686 nan 8.290 nan 0.000 0.519 29 R N 0.646 121.181 120.500 0.059 0.000 2.890 29 R HA 0.315 4.655 4.340 0.000 0.000 0.271 29 R C 1.562 177.920 176.300 0.096 0.000 0.983 29 R CA 1.481 57.622 56.100 0.068 0.000 1.145 29 R CB 0.077 30.412 30.300 0.059 0.000 1.050 29 R HN 0.794 nan 8.270 nan 0.000 0.465 30 A N 2.495 125.375 122.820 0.099 0.000 2.140 30 A HA 0.216 4.536 4.320 0.000 0.000 0.199 30 A C 0.276 177.923 177.584 0.106 0.000 1.416 30 A CA -0.246 51.872 52.037 0.134 0.000 1.018 30 A CB 0.319 19.405 19.000 0.145 0.000 1.117 30 A HN 0.608 nan 8.150 nan 0.000 0.480 31 R N 0.370 120.914 120.500 0.073 0.000 2.490 31 R HA 0.374 4.714 4.340 0.000 0.000 0.278 31 R C 0.122 176.472 176.300 0.082 0.000 1.069 31 R CA 0.494 56.630 56.100 0.060 0.000 1.080 31 R CB 0.598 30.922 30.300 0.039 0.000 1.030 31 R HN 0.388 nan 8.270 nan 0.000 0.491 32 S N 0.694 116.437 115.700 0.072 0.000 3.356 32 S HA -0.126 4.344 4.470 0.000 0.000 0.376 32 S C -0.464 174.242 174.600 0.176 0.000 0.924 32 S CA -0.076 58.178 58.200 0.091 0.000 1.316 32 S CB -0.663 62.603 63.200 0.112 0.000 0.922 32 S HN 0.368 nan 8.310 nan 0.000 0.553 33 V N 4.978 124.984 119.914 0.153 0.000 2.483 33 V HA 0.492 4.612 4.120 0.000 0.000 0.295 33 V C -0.157 176.085 176.094 0.248 0.000 1.035 33 V CA -0.772 61.677 62.300 0.249 0.000 0.896 33 V CB 1.492 33.425 31.823 0.183 0.000 0.986 33 V HN 0.523 nan 8.190 nan 0.000 0.447 34 Y N 4.733 125.123 120.300 0.150 0.000 2.425 34 Y HA 0.356 4.906 4.550 0.000 0.000 0.347 34 Y C 1.690 177.713 175.900 0.205 0.000 0.976 34 Y CA -0.720 57.496 58.100 0.193 0.000 1.190 34 Y CB 0.512 39.139 38.460 0.278 0.000 1.136 34 Y HN 0.560 nan 8.280 nan 0.000 0.517 35 R N 1.574 122.206 120.500 0.219 0.000 2.162 35 R HA -0.315 4.025 4.340 0.000 0.000 0.245 35 R C 1.609 178.027 176.300 0.198 0.000 1.129 35 R CA 2.215 58.410 56.100 0.159 0.000 0.940 35 R CB -0.944 29.411 30.300 0.093 0.000 0.875 35 R HN 0.632 nan 8.270 nan 0.000 0.437 36 F N 1.158 121.144 119.950 0.060 0.000 2.066 36 F HA -0.312 4.215 4.527 0.000 0.000 0.302 36 F C 2.273 178.028 175.800 -0.074 0.000 1.254 36 F CA 1.771 59.726 58.000 -0.076 0.000 1.219 36 F CB -0.945 37.941 39.000 -0.189 0.000 0.936 36 F HN -0.138 nan 8.300 nan 0.000 0.542 37 F N 0.573 120.926 119.950 0.671 0.000 2.154 37 F HA -0.027 4.500 4.527 0.000 0.000 0.301 37 F C 2.363 178.282 175.800 0.198 0.000 1.087 37 F CA 1.603 59.830 58.000 0.379 0.000 1.274 37 F CB -1.273 37.849 39.000 0.204 0.000 1.009 37 F HN 0.399 nan 8.300 nan 0.000 0.485 38 G N -0.054 108.967 108.800 0.368 0.000 2.159 38 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 38 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 38 G C 0.233 175.257 174.900 0.206 0.000 0.977 38 G CA 0.231 45.466 45.100 0.225 0.000 0.652 38 G HN 0.308 nan 8.290 nan 0.000 0.531 39 L N -0.130 121.243 121.223 0.249 0.000 2.397 39 L HA 0.706 5.046 4.340 0.000 0.000 0.266 39 L C 1.636 178.594 176.870 0.146 0.000 1.040 39 L CA -0.764 54.162 54.840 0.143 0.000 0.800 39 L CB 1.227 43.317 42.059 0.052 0.000 1.324 39 L HN 0.499 nan 8.230 nan 0.000 0.469 40 c N -0.755 117.892 118.600 0.079 0.000 2.351 40 c HA 0.423 4.993 4.570 0.000 0.000 0.359 40 c C 1.605 175.711 174.090 0.027 0.000 1.193 40 c CA -0.903 55.482 56.329 0.094 0.000 2.270 40 c CB 1.018 43.568 42.510 0.067 0.000 2.369 40 c HN 0.963 nan 8.230 nan 0.000 0.553 41 R N 1.578 122.127 120.500 0.083 0.000 2.316 41 R HA -0.073 4.267 4.340 0.000 0.000 0.232 41 R C 1.049 177.316 176.300 -0.056 0.000 1.137 41 R CA 1.884 57.986 56.100 0.003 0.000 1.012 41 R CB -0.520 29.861 30.300 0.134 0.000 0.859 41 R HN 0.751 nan 8.270 nan 0.000 0.474 42 I N 0.002 120.552 120.570 -0.033 0.000 2.685 42 I HA -0.064 4.106 4.170 0.000 0.000 0.251 42 I C 2.203 178.275 176.117 -0.076 0.000 1.102 42 I CA 0.208 61.477 61.300 -0.052 0.000 1.442 42 I CB -1.416 36.567 38.000 -0.028 0.000 1.194 42 I HN 0.213 nan 8.210 nan 0.000 0.448 43 c N 1.701 120.270 118.600 -0.052 0.000 2.336 43 c HA -0.245 4.325 4.570 0.000 0.000 0.272 43 c C 2.759 176.780 174.090 -0.116 0.000 1.160 43 c CA 1.163 57.459 56.329 -0.056 0.000 1.783 43 c CB -1.592 40.908 42.510 -0.016 0.000 2.050 43 c HN 0.575 nan 8.230 nan 0.000 0.443 44 L N 2.216 123.326 121.223 -0.189 0.000 1.924 44 L HA -0.171 4.169 4.340 0.000 0.000 0.222 44 L C 2.645 179.364 176.870 -0.252 0.000 1.081 44 L CA 2.602 57.236 54.840 -0.343 0.000 0.780 44 L CB -1.535 40.203 42.059 -0.536 0.000 0.891 44 L HN 0.404 nan 8.230 nan 0.000 0.434 45 R N -0.515 119.868 120.500 -0.196 0.000 2.162 45 R HA -0.258 4.082 4.340 0.000 0.000 0.245 45 R C 2.100 178.371 176.300 -0.048 0.000 1.129 45 R CA 2.390 58.446 56.100 -0.074 0.000 0.940 45 R CB -0.564 29.693 30.300 -0.072 0.000 0.875 45 R HN 0.663 nan 8.270 nan 0.000 0.437 46 E N 0.397 120.520 120.200 -0.127 0.000 2.113 46 E HA -0.275 4.075 4.350 0.000 0.000 0.210 46 E C 2.135 178.700 176.600 -0.059 0.000 1.040 46 E CA 2.130 58.450 56.400 -0.132 0.000 0.847 46 E CB -0.381 29.260 29.700 -0.097 0.000 0.755 46 E HN 0.516 nan 8.360 nan 0.000 0.459 47 L N 0.112 121.302 121.223 -0.054 0.000 2.131 47 L HA -0.034 4.306 4.340 0.000 0.000 0.206 47 L C 2.665 179.530 176.870 -0.009 0.000 1.087 47 L CA 0.678 55.498 54.840 -0.034 0.000 0.767 47 L CB -0.551 41.471 42.059 -0.062 0.000 0.917 47 L HN 0.060 nan 8.230 nan 0.000 0.441 48 A N 0.016 122.821 122.820 -0.025 0.000 1.958 48 A HA -0.282 4.038 4.320 0.000 0.000 0.221 48 A C 1.891 179.479 177.584 0.007 0.000 1.178 48 A CA 1.984 53.999 52.037 -0.037 0.000 0.642 48 A CB -0.884 18.075 19.000 -0.069 0.000 0.816 48 A HN 0.461 nan 8.150 nan 0.000 0.453 49 H N -0.095 118.933 119.070 -0.069 0.000 2.546 49 H HA 0.029 4.585 4.556 0.000 0.000 0.277 49 H C 1.843 177.151 175.328 -0.034 0.000 1.004 49 H CA 1.475 57.496 56.048 -0.046 0.000 1.231 49 H CB 0.121 29.858 29.762 -0.042 0.000 1.382 49 H HN 0.657 nan 8.280 nan 0.000 0.580 50 K N -2.129 118.314 120.400 0.072 0.000 2.214 50 K HA 0.306 4.626 4.320 0.000 0.000 0.201 50 K C 1.318 177.927 176.600 0.014 0.000 1.049 50 K CA 0.824 57.132 56.287 0.035 0.000 0.978 50 K CB 0.888 33.402 32.500 0.023 0.000 0.842 50 K HN 0.283 nan 8.250 nan 0.000 0.474 51 G N 1.510 110.313 108.800 0.006 0.000 2.255 51 G HA2 -0.237 3.723 3.960 0.000 0.000 0.196 51 G HA3 -0.237 3.723 3.960 0.000 0.000 0.196 51 G C 0.652 175.560 174.900 0.013 0.000 0.998 51 G CA -0.137 44.965 45.100 0.003 0.000 0.656 51 G HN 0.232 nan 8.290 nan 0.000 0.490 52 Q N 0.056 119.865 119.800 0.014 0.000 2.631 52 Q HA 0.166 4.506 4.340 0.000 0.000 0.220 52 Q C 0.397 176.420 176.000 0.039 0.000 0.978 52 Q CA 0.542 56.359 55.803 0.023 0.000 0.961 52 Q CB -0.090 28.659 28.738 0.018 0.000 0.988 52 Q HN 0.526 nan 8.270 nan 0.000 0.567 53 L N 1.603 122.847 121.223 0.036 0.000 2.318 53 L HA 0.381 4.721 4.340 0.000 0.000 0.277 53 L C -2.346 174.583 176.870 0.099 0.000 1.008 53 L CA -2.244 52.642 54.840 0.078 0.000 0.846 53 L CB 1.316 43.374 42.059 -0.001 0.000 1.220 53 L HN -0.221 nan 8.230 nan 0.000 0.423 54 P HA 0.031 nan 4.420 nan 0.000 0.260 54 P C 0.977 178.341 177.300 0.107 0.000 1.185 54 P CA 0.745 63.908 63.100 0.106 0.000 0.763 54 P CB 0.752 32.519 31.700 0.112 0.000 0.776 55 G N 2.060 110.900 108.800 0.066 0.000 2.257 55 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 55 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 55 G C 0.319 175.245 174.900 0.043 0.000 0.984 55 G CA 0.111 45.242 45.100 0.051 0.000 0.626 55 G HN 0.535 nan 8.290 nan 0.000 0.540 56 V N 1.431 121.380 119.914 0.059 0.000 2.529 56 V HA 0.481 4.601 4.120 0.000 0.000 0.292 56 V C 0.816 176.903 176.094 -0.012 0.000 1.028 56 V CA 0.583 62.901 62.300 0.029 0.000 1.074 56 V CB 1.207 33.036 31.823 0.011 0.000 0.958 56 V HN 0.540 nan 8.190 nan 0.000 0.481 57 R N 3.673 124.160 120.500 -0.022 0.000 2.604 57 R HA 0.301 4.641 4.340 0.000 0.000 0.281 57 R C -0.485 175.794 176.300 -0.035 0.000 1.020 57 R CA -1.013 55.068 56.100 -0.033 0.000 0.899 57 R CB 1.294 31.583 30.300 -0.017 0.000 1.205 57 R HN 0.535 nan 8.270 nan 0.000 0.450 58 K N 2.786 123.152 120.400 -0.057 0.000 2.437 58 K HA 0.012 4.332 4.320 0.000 0.000 0.277 58 K C -0.861 175.749 176.600 0.016 0.000 1.073 58 K CA 0.451 56.711 56.287 -0.045 0.000 1.105 58 K CB 0.294 32.744 32.500 -0.083 0.000 0.881 58 K HN 0.668 nan 8.250 nan 0.000 0.475 59 A N 3.531 126.391 122.820 0.067 0.000 2.302 59 A HA 0.553 4.873 4.320 0.000 0.000 0.285 59 A C -0.476 177.260 177.584 0.253 0.000 1.105 59 A CA -0.303 51.827 52.037 0.156 0.000 0.816 59 A CB 0.604 19.718 19.000 0.190 0.000 1.067 59 A HN 0.720 nan 8.150 nan 0.000 0.489 60 S N -0.576 115.335 115.700 0.351 0.000 2.570 60 S HA 0.797 5.267 4.470 0.000 0.000 0.270 60 S C -0.966 173.983 174.600 0.582 0.000 1.149 60 S CA -0.017 58.380 58.200 0.328 0.000 0.837 60 S CB 1.334 64.620 63.200 0.143 0.000 1.124 60 S HN 1.879 nan 8.310 nan 0.000 0.465 61 W N 0.000 121.298 121.300 -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 57.344 57.345 -0.002 0.000 1.226 61 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535