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 2x9r_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 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 R N 0.100 120.617 120.500 0.029 0.000 2.076 3 R HA 0.157 4.497 4.340 0.000 0.000 0.203 3 R C 1.982 178.303 176.300 0.036 0.000 1.229 3 R CA 1.207 57.327 56.100 0.034 0.000 1.094 3 R CB -0.178 30.138 30.300 0.027 0.000 0.991 3 R HN 0.129 nan 8.270 nan 0.000 0.471 4 K N 1.234 121.651 120.400 0.028 0.000 2.002 4 K HA 0.045 4.365 4.320 0.000 0.000 0.209 4 K C 1.631 178.247 176.600 0.026 0.000 1.048 4 K CA 2.035 58.337 56.287 0.025 0.000 0.930 4 K CB -0.634 31.877 32.500 0.019 0.000 0.714 4 K HN 0.277 nan 8.250 nan 0.000 0.438 5 A N 0.489 123.325 122.820 0.026 0.000 2.259 5 A HA -0.031 4.289 4.320 0.000 0.000 0.212 5 A C 2.001 179.608 177.584 0.038 0.000 1.178 5 A CA 1.021 53.074 52.037 0.026 0.000 0.734 5 A CB -0.562 18.451 19.000 0.023 0.000 0.774 5 A HN 0.412 nan 8.150 nan 0.000 0.481 6 L N -0.665 120.588 121.223 0.049 0.000 2.349 6 L HA 0.108 4.448 4.340 0.000 0.000 0.200 6 L C 2.326 179.245 176.870 0.082 0.000 1.064 6 L CA 0.945 55.832 54.840 0.079 0.000 0.821 6 L CB -0.156 41.956 42.059 0.088 0.000 1.027 6 L HN 0.584 nan 8.230 nan 0.000 0.476 7 I N -2.449 118.157 120.570 0.059 0.000 2.567 7 I HA -0.151 4.019 4.170 0.000 0.000 0.257 7 I C 1.069 177.190 176.117 0.007 0.000 1.184 7 I CA 0.939 62.261 61.300 0.036 0.000 1.451 7 I CB -0.467 37.551 38.000 0.030 0.000 1.089 7 I HN 0.142 nan 8.210 nan 0.000 0.441 8 E N 2.090 122.299 120.200 0.015 0.000 2.321 8 E HA 0.001 4.351 4.350 0.000 0.000 0.189 8 E C 0.892 177.491 176.600 -0.002 0.000 1.125 8 E CA 0.364 56.766 56.400 0.003 0.000 1.005 8 E CB 0.125 29.830 29.700 0.008 0.000 1.140 8 E HN 0.653 nan 8.360 nan 0.000 0.457 9 K N -1.226 119.169 120.400 -0.009 0.000 2.600 9 K HA 0.201 4.521 4.320 0.000 0.000 0.210 9 K C 1.255 177.801 176.600 -0.089 0.000 1.650 9 K CA 0.529 56.807 56.287 -0.015 0.000 1.024 9 K CB 0.431 32.954 32.500 0.038 0.000 1.370 9 K HN 0.016 nan 8.250 nan 0.000 0.619 10 A N 1.205 123.938 122.820 -0.145 0.000 2.132 10 A HA 0.059 4.379 4.320 0.000 0.000 0.213 10 A C 1.547 178.996 177.584 -0.226 0.000 1.154 10 A CA 0.523 52.344 52.037 -0.361 0.000 0.753 10 A CB 0.030 18.831 19.000 -0.331 0.000 0.826 10 A HN 0.050 nan 8.150 nan 0.000 0.469 11 K N 0.473 120.799 120.400 -0.123 0.000 2.044 11 K HA 0.051 4.371 4.320 0.000 0.000 0.204 11 K C 0.902 177.455 176.600 -0.079 0.000 1.049 11 K CA 0.607 56.844 56.287 -0.083 0.000 0.945 11 K CB -0.172 32.298 32.500 -0.050 0.000 0.724 11 K HN 0.446 nan 8.250 nan 0.000 0.440 12 R N 0.408 120.865 120.500 -0.072 0.000 2.574 12 R HA 0.191 4.531 4.340 0.000 0.000 0.266 12 R C 0.072 176.329 176.300 -0.070 0.000 1.157 12 R CA 0.164 56.227 56.100 -0.060 0.000 1.187 12 R CB 0.450 30.723 30.300 -0.047 0.000 1.179 12 R HN -0.101 nan 8.270 nan 0.000 0.600 13 T N 2.187 116.706 114.554 -0.058 0.000 3.732 13 T HA 0.178 4.528 4.350 0.000 0.000 0.234 13 T C -2.047 172.615 174.700 -0.063 0.000 1.146 13 T CA -1.024 61.044 62.100 -0.053 0.000 1.454 13 T CB 0.494 69.336 68.868 -0.043 0.000 0.910 13 T HN 0.519 nan 8.240 nan 0.000 0.640 14 P HA 0.147 nan 4.420 nan 0.000 0.278 14 P C -0.156 177.020 177.300 -0.206 0.000 1.270 14 P CA -0.428 62.602 63.100 -0.116 0.000 0.800 14 P CB 0.672 32.319 31.700 -0.089 0.000 1.142 15 K N -0.102 120.072 120.400 -0.377 0.000 2.475 15 K HA -0.121 4.199 4.320 0.000 0.000 0.259 15 K C -0.170 175.912 176.600 -0.863 0.000 1.029 15 K CA 1.088 56.840 56.287 -0.892 0.000 1.137 15 K CB -0.900 30.784 32.500 -1.361 0.000 0.774 15 K HN 0.304 nan 8.250 nan 0.000 0.475 16 F N -0.941 119.017 119.950 0.013 0.000 2.176 16 F HA -0.314 4.213 4.527 0.000 0.000 0.326 16 F C 1.278 177.088 175.800 0.017 0.000 1.164 16 F CA 0.808 58.817 58.000 0.015 0.000 0.945 16 F CB -0.570 38.441 39.000 0.019 0.000 4.064 16 F HN 0.695 nan 8.300 nan 0.000 0.208 17 K N -0.157 120.365 120.400 0.202 0.000 2.334 17 K HA 0.316 4.636 4.320 0.000 0.000 0.195 17 K C 1.461 178.136 176.600 0.125 0.000 1.045 17 K CA 1.027 57.382 56.287 0.115 0.000 1.004 17 K CB -0.111 32.436 32.500 0.079 0.000 0.837 17 K HN 0.608 nan 8.250 nan 0.000 0.510 18 V N 0.245 120.252 119.914 0.154 0.000 2.453 18 V HA -0.201 3.919 4.120 0.000 0.000 0.252 18 V C 1.803 177.984 176.094 0.145 0.000 1.068 18 V CA 1.399 63.771 62.300 0.120 0.000 1.070 18 V CB -0.942 30.931 31.823 0.084 0.000 0.664 18 V HN 0.250 nan 8.190 nan 0.000 0.461 19 R N 1.306 121.920 120.500 0.190 0.000 2.319 19 R HA 0.443 4.783 4.340 0.000 0.000 0.204 19 R C 0.936 177.378 176.300 0.238 0.000 0.954 19 R CA 0.495 56.727 56.100 0.221 0.000 1.066 19 R CB -0.195 30.238 30.300 0.222 0.000 0.991 19 R HN 0.598 nan 8.270 nan 0.000 0.486 20 A N 1.795 124.703 122.820 0.147 0.000 2.395 20 A HA 0.253 4.573 4.320 0.000 0.000 0.286 20 A C -0.598 177.062 177.584 0.126 0.000 1.193 20 A CA -0.231 51.843 52.037 0.061 0.000 0.852 20 A CB -0.327 18.692 19.000 0.032 0.000 1.118 20 A HN 0.353 nan 8.150 nan 0.000 0.524 21 Y N 0.520 120.835 120.300 0.025 0.000 2.512 21 Y HA 0.693 5.243 4.550 0.000 0.000 0.348 21 Y C 0.514 176.427 175.900 0.022 0.000 0.990 21 Y CA -0.689 57.424 58.100 0.022 0.000 1.033 21 Y CB 0.297 38.769 38.460 0.020 0.000 1.259 21 Y HN 0.646 nan 8.280 nan 0.000 0.461 22 T N 0.295 114.943 114.554 0.156 0.000 2.616 22 T HA 0.450 4.800 4.350 0.000 0.000 0.327 22 T C -0.256 174.524 174.700 0.133 0.000 1.049 22 T CA -0.152 62.002 62.100 0.091 0.000 1.022 22 T CB 0.713 69.642 68.868 0.101 0.000 1.009 22 T HN 0.989 nan 8.240 nan 0.000 0.535 23 R N -0.986 119.570 120.500 0.092 0.000 3.971 23 R HA 0.319 4.659 4.340 0.000 0.000 0.243 23 R C -0.555 175.794 176.300 0.081 0.000 1.054 23 R CA -0.364 55.798 56.100 0.103 0.000 1.243 23 R CB 0.132 30.469 30.300 0.062 0.000 1.244 23 R HN 1.114 nan 8.270 nan 0.000 0.547 24 C N 2.869 122.225 119.300 0.093 0.000 2.796 24 C HA 0.162 4.622 4.460 0.000 0.000 0.394 24 C C 1.610 176.642 174.990 0.069 0.000 1.276 24 C CA 0.226 59.299 59.018 0.091 0.000 2.038 24 C CB 0.039 27.831 27.740 0.087 0.000 2.709 24 C HN 0.614 nan 8.230 nan 0.000 0.709 25 V N 3.897 123.852 119.914 0.069 0.000 2.788 25 V HA 0.033 4.153 4.120 0.000 0.000 0.241 25 V C 2.514 178.634 176.094 0.044 0.000 1.083 25 V CA 1.003 63.333 62.300 0.051 0.000 1.103 25 V CB -0.774 31.081 31.823 0.054 0.000 0.800 25 V HN 0.816 nan 8.190 nan 0.000 0.476 26 R N 0.638 121.166 120.500 0.047 0.000 2.083 26 R HA -0.111 4.229 4.340 0.000 0.000 0.237 26 R C 1.245 177.565 176.300 0.035 0.000 1.137 26 R CA 1.814 57.937 56.100 0.038 0.000 0.951 26 R CB -0.413 29.910 30.300 0.037 0.000 0.851 26 R HN 0.684 nan 8.270 nan 0.000 0.434 27 C N -4.153 115.171 119.300 0.040 0.000 3.157 27 C HA 0.738 5.198 4.460 0.000 0.000 0.368 27 C C 1.420 176.437 174.990 0.046 0.000 1.623 27 C CA -0.680 58.361 59.018 0.038 0.000 1.530 27 C CB 0.867 28.629 27.740 0.037 0.000 2.152 27 C HN 0.367 nan 8.230 nan 0.000 0.456 28 G N -0.007 108.821 108.800 0.047 0.000 3.383 28 G HA2 0.272 4.232 3.960 0.000 0.000 0.251 28 G HA3 0.272 4.232 3.960 0.000 0.000 0.251 28 G C 0.477 175.420 174.900 0.071 0.000 1.203 28 G CA -0.197 44.938 45.100 0.058 0.000 0.852 28 G HN 0.755 nan 8.290 nan 0.000 0.531 29 R N 0.351 120.891 120.500 0.066 0.000 2.523 29 R HA 0.215 4.555 4.340 0.000 0.000 0.281 29 R C 1.248 177.602 176.300 0.090 0.000 0.969 29 R CA 0.785 56.927 56.100 0.070 0.000 1.093 29 R CB 0.675 31.017 30.300 0.070 0.000 0.917 29 R HN 0.124 nan 8.270 nan 0.000 0.408 30 A N 4.826 127.697 122.820 0.085 0.000 2.192 30 A HA 0.234 4.554 4.320 0.000 0.000 0.208 30 A C 0.317 177.945 177.584 0.074 0.000 1.220 30 A CA 0.185 52.289 52.037 0.111 0.000 0.900 30 A CB 0.279 19.332 19.000 0.089 0.000 0.937 30 A HN 0.589 nan 8.150 nan 0.000 0.487 31 R N -0.435 120.092 120.500 0.044 0.000 2.643 31 R HA 0.467 4.807 4.340 0.000 0.000 0.272 31 R C 0.015 176.329 176.300 0.023 0.000 0.995 31 R CA 0.171 56.283 56.100 0.021 0.000 1.032 31 R CB 0.969 31.273 30.300 0.008 0.000 1.126 31 R HN 0.268 nan 8.270 nan 0.000 0.505 32 S N 0.344 116.035 115.700 -0.015 0.000 3.436 32 S HA -0.123 4.347 4.470 0.000 0.000 0.393 32 S C -0.599 173.996 174.600 -0.008 0.000 0.914 32 S CA 0.284 58.452 58.200 -0.052 0.000 1.317 32 S CB -0.914 62.291 63.200 0.009 0.000 0.920 32 S HN 0.459 nan 8.310 nan 0.000 0.564 33 V N 2.334 122.224 119.914 -0.039 0.000 2.443 33 V HA 0.628 4.748 4.120 0.000 0.000 0.293 33 V C -0.362 175.770 176.094 0.064 0.000 1.021 33 V CA -1.154 61.204 62.300 0.097 0.000 0.848 33 V CB 0.821 32.712 31.823 0.115 0.000 0.998 33 V HN 0.373 nan 8.190 nan 0.000 0.424 34 Y N 5.007 125.394 120.300 0.145 0.000 2.531 34 Y HA 0.338 4.888 4.550 0.000 0.000 0.347 34 Y C 1.998 178.026 175.900 0.214 0.000 1.024 34 Y CA -0.622 57.593 58.100 0.192 0.000 1.306 34 Y CB 0.687 39.305 38.460 0.264 0.000 1.149 34 Y HN 0.814 nan 8.280 nan 0.000 0.527 35 R N 1.364 122.016 120.500 0.253 0.000 2.153 35 R HA -0.304 4.036 4.340 0.000 0.000 0.252 35 R C 1.483 177.899 176.300 0.195 0.000 1.158 35 R CA 1.922 58.129 56.100 0.178 0.000 0.975 35 R CB -0.909 29.461 30.300 0.117 0.000 0.871 35 R HN 0.582 nan 8.270 nan 0.000 0.450 36 F N 1.499 121.519 119.950 0.117 0.000 1.990 36 F HA -0.196 4.331 4.527 0.000 0.000 0.297 36 F C 1.997 177.772 175.800 -0.041 0.000 1.199 36 F CA 1.736 59.731 58.000 -0.008 0.000 1.184 36 F CB -0.643 38.326 39.000 -0.051 0.000 0.956 36 F HN -0.132 nan 8.300 nan 0.000 0.503 37 F N 0.480 120.743 119.950 0.521 0.000 2.134 37 F HA 0.037 4.564 4.527 0.000 0.000 0.299 37 F C 2.318 178.197 175.800 0.132 0.000 1.097 37 F CA 1.680 59.852 58.000 0.287 0.000 1.264 37 F CB -1.060 38.082 39.000 0.236 0.000 1.001 37 F HN 0.355 nan 8.300 nan 0.000 0.479 38 G N 0.109 109.117 108.800 0.347 0.000 2.157 38 G HA2 -0.260 3.700 3.960 0.000 0.000 0.239 38 G HA3 -0.260 3.700 3.960 0.000 0.000 0.239 38 G C 0.001 175.021 174.900 0.201 0.000 0.982 38 G CA 0.038 45.264 45.100 0.209 0.000 0.650 38 G HN 0.276 nan 8.290 nan 0.000 0.527 39 L N 0.477 121.852 121.223 0.253 0.000 2.330 39 L HA 0.636 4.976 4.340 0.000 0.000 0.271 39 L C 1.825 178.814 176.870 0.198 0.000 1.013 39 L CA -0.983 53.959 54.840 0.170 0.000 0.816 39 L CB 1.568 43.687 42.059 0.101 0.000 1.287 39 L HN 0.497 nan 8.230 nan 0.000 0.435 40 C N 0.563 119.950 119.300 0.144 0.000 2.711 40 C HA 0.220 4.680 4.460 0.000 0.000 0.306 40 C C 1.928 177.015 174.990 0.162 0.000 1.479 40 C CA -0.400 58.715 59.018 0.161 0.000 2.271 40 C CB 0.180 27.982 27.740 0.103 0.000 2.155 40 C HN 1.039 nan 8.230 nan 0.000 0.674 41 R N 0.542 121.152 120.500 0.184 0.000 2.189 41 R HA 0.067 4.407 4.340 0.000 0.000 0.218 41 R C 1.472 177.800 176.300 0.047 0.000 1.074 41 R CA 1.476 57.666 56.100 0.150 0.000 0.991 41 R CB -0.487 29.928 30.300 0.191 0.000 0.883 41 R HN 0.695 nan 8.270 nan 0.000 0.457 42 I N 0.952 121.552 120.570 0.049 0.000 2.188 42 I HA -0.178 3.992 4.170 0.000 0.000 0.237 42 I C 2.247 178.373 176.117 0.014 0.000 1.073 42 I CA 0.630 61.949 61.300 0.032 0.000 1.359 42 I CB -1.465 36.556 38.000 0.036 0.000 1.083 42 I HN 0.230 nan 8.210 nan 0.000 0.412 43 C N 1.290 120.600 119.300 0.017 0.000 2.385 43 C HA -0.212 4.248 4.460 0.000 0.000 0.275 43 C C 2.879 177.845 174.990 -0.041 0.000 1.207 43 C CA 0.818 59.839 59.018 0.005 0.000 1.760 43 C CB -1.521 26.233 27.740 0.022 0.000 2.051 43 C HN 0.582 nan 8.230 nan 0.000 0.467 44 L N 1.610 122.782 121.223 -0.085 0.000 2.013 44 L HA -0.187 4.153 4.340 0.000 0.000 0.212 44 L C 2.643 179.385 176.870 -0.213 0.000 1.073 44 L CA 2.231 56.934 54.840 -0.229 0.000 0.753 44 L CB -0.884 40.978 42.059 -0.329 0.000 0.890 44 L HN 0.310 nan 8.230 nan 0.000 0.432 45 R N -0.639 119.786 120.500 -0.125 0.000 2.066 45 R HA -0.139 4.201 4.340 0.000 0.000 0.232 45 R C 2.259 178.570 176.300 0.018 0.000 1.131 45 R CA 1.638 57.682 56.100 -0.093 0.000 0.955 45 R CB -0.225 30.071 30.300 -0.007 0.000 0.851 45 R HN 0.542 nan 8.270 nan 0.000 0.432 46 E N 0.212 120.451 120.200 0.065 0.000 2.160 46 E HA -0.204 4.146 4.350 0.000 0.000 0.195 46 E C 1.961 178.605 176.600 0.074 0.000 0.991 46 E CA 1.259 57.723 56.400 0.107 0.000 0.810 46 E CB 0.013 29.744 29.700 0.051 0.000 0.742 46 E HN 0.368 nan 8.360 nan 0.000 0.466 47 L N 0.122 121.345 121.223 0.000 0.000 2.049 47 L HA -0.066 4.274 4.340 0.000 0.000 0.203 47 L C 2.568 179.418 176.870 -0.033 0.000 1.074 47 L CA 0.785 55.617 54.840 -0.014 0.000 0.749 47 L CB -0.493 41.542 42.059 -0.041 0.000 0.907 47 L HN 0.125 nan 8.230 nan 0.000 0.439 48 A N -0.907 121.842 122.820 -0.119 0.000 2.093 48 A HA -0.259 4.061 4.320 0.000 0.000 0.222 48 A C 2.043 179.540 177.584 -0.145 0.000 1.162 48 A CA 1.592 53.530 52.037 -0.165 0.000 0.655 48 A CB -0.772 18.065 19.000 -0.271 0.000 0.805 48 A HN 0.455 nan 8.150 nan 0.000 0.461 49 H N -0.452 118.593 119.070 -0.041 0.000 2.384 49 H HA 0.045 4.601 4.556 0.000 0.000 0.300 49 H C 1.869 177.187 175.328 -0.016 0.000 1.057 49 H CA 1.498 57.530 56.048 -0.026 0.000 1.370 49 H CB -0.099 29.648 29.762 -0.025 0.000 1.417 49 H HN 0.542 nan 8.280 nan 0.000 0.527 50 K N -0.284 120.183 120.400 0.112 0.000 2.209 50 K HA -0.067 4.253 4.320 0.000 0.000 0.204 50 K C 1.316 177.941 176.600 0.040 0.000 1.048 50 K CA 0.869 57.192 56.287 0.061 0.000 0.940 50 K CB 0.271 32.796 32.500 0.042 0.000 0.729 50 K HN 0.459 nan 8.250 nan 0.000 0.451 51 G N 0.832 109.648 108.800 0.028 0.000 2.195 51 G HA2 -0.294 3.666 3.960 0.000 0.000 0.224 51 G HA3 -0.294 3.666 3.960 0.000 0.000 0.224 51 G C 0.511 175.423 174.900 0.021 0.000 0.990 51 G CA 0.140 45.251 45.100 0.019 0.000 0.639 51 G HN 0.350 nan 8.290 nan 0.000 0.514 52 Q N -0.218 119.596 119.800 0.023 0.000 2.547 52 Q HA 0.270 4.610 4.340 0.000 0.000 0.217 52 Q C 0.576 176.603 176.000 0.045 0.000 0.978 52 Q CA 0.403 56.225 55.803 0.031 0.000 0.962 52 Q CB 0.003 28.759 28.738 0.029 0.000 0.990 52 Q HN 0.543 nan 8.270 nan 0.000 0.538 53 L N 1.660 122.907 121.223 0.041 0.000 2.298 53 L HA 0.382 4.722 4.340 0.000 0.000 0.284 53 L C -2.295 174.639 176.870 0.106 0.000 1.013 53 L CA -2.290 52.601 54.840 0.085 0.000 0.824 53 L CB 1.465 43.533 42.059 0.014 0.000 1.221 53 L HN -0.156 nan 8.230 nan 0.000 0.418 54 P HA 0.024 nan 4.420 nan 0.000 0.261 54 P C 0.880 178.246 177.300 0.111 0.000 1.183 54 P CA 0.521 63.687 63.100 0.109 0.000 0.761 54 P CB 0.691 32.455 31.700 0.108 0.000 0.785 55 G N 1.866 110.707 108.800 0.068 0.000 2.219 55 G HA2 -0.270 3.690 3.960 0.000 0.000 0.271 55 G HA3 -0.270 3.690 3.960 0.000 0.000 0.271 55 G C 0.320 175.251 174.900 0.051 0.000 0.991 55 G CA 0.282 45.413 45.100 0.052 0.000 0.685 55 G HN 0.519 nan 8.290 nan 0.000 0.531 56 V N 0.274 120.227 119.914 0.065 0.000 2.644 56 V HA 0.811 4.931 4.120 0.000 0.000 0.295 56 V C 0.621 176.711 176.094 -0.006 0.000 1.053 56 V CA 0.020 62.341 62.300 0.035 0.000 0.987 56 V CB 1.708 33.551 31.823 0.035 0.000 1.006 56 V HN 0.664 nan 8.190 nan 0.000 0.472 57 R N 2.392 122.877 120.500 -0.025 0.000 2.664 57 R HA 0.265 4.605 4.340 0.000 0.000 0.260 57 R C -1.271 175.011 176.300 -0.031 0.000 1.062 57 R CA -0.920 55.163 56.100 -0.029 0.000 0.902 57 R CB 1.322 31.619 30.300 -0.005 0.000 1.258 57 R HN 0.538 nan 8.270 nan 0.000 0.465 58 K N 2.587 122.963 120.400 -0.039 0.000 2.436 58 K HA 0.171 4.491 4.320 0.000 0.000 0.282 58 K C -0.162 176.462 176.600 0.040 0.000 1.044 58 K CA 0.603 56.878 56.287 -0.021 0.000 1.028 58 K CB 0.674 33.155 32.500 -0.031 0.000 0.919 58 K HN 0.667 nan 8.250 nan 0.000 0.474 59 A N 2.846 125.722 122.820 0.094 0.000 2.281 59 A HA 0.277 4.597 4.320 0.000 0.000 0.271 59 A C -0.034 177.684 177.584 0.224 0.000 1.196 59 A CA 0.211 52.372 52.037 0.207 0.000 0.807 59 A CB 0.273 19.513 19.000 0.400 0.000 1.138 59 A HN 0.699 nan 8.150 nan 0.000 0.506 60 S N -1.115 114.816 115.700 0.386 0.000 2.243 60 S HA 0.432 4.902 4.470 0.000 0.000 0.296 60 S C -1.174 173.643 174.600 0.362 0.000 0.803 60 S CA 0.174 58.515 58.200 0.235 0.000 0.898 60 S CB -0.743 62.525 63.200 0.114 0.000 1.230 60 S HN 1.740 nan 8.310 nan 0.000 0.420 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