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 1tej_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVNPcCDPVI CKPRDGEHcI SGPccNNcKF LNSGTIcQRA RGDGNHDYcT DATA SEQUENCE GITTDcPRNR YN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 1.068 120.980 119.914 -0.004 0.000 2.483 3 V HA 0.767 4.886 4.120 -0.002 0.000 0.295 3 V C 0.300 176.390 176.094 -0.006 0.000 1.035 3 V CA -1.169 61.128 62.300 -0.004 0.000 0.896 3 V CB 1.291 33.111 31.823 -0.005 0.000 0.986 3 V HN 0.938 nan 8.190 nan 0.000 0.447 4 N N 5.050 123.746 118.700 -0.006 0.000 2.492 4 N HA 0.190 4.929 4.740 -0.002 0.000 0.260 4 N C -1.678 173.825 175.510 -0.012 0.000 1.215 4 N CA -1.263 51.782 53.050 -0.008 0.000 0.923 4 N CB 1.896 40.379 38.487 -0.006 0.000 1.092 4 N HN 0.478 nan 8.380 nan 0.000 0.448 5 P HA 0.051 nan 4.420 nan 0.000 0.225 5 P C 0.797 178.082 177.300 -0.025 0.000 1.148 5 P CA 0.680 63.769 63.100 -0.019 0.000 0.779 5 P CB 0.145 31.833 31.700 -0.020 0.000 0.780 6 c N -2.303 116.281 118.600 -0.027 0.000 2.563 6 c HA 0.172 4.741 4.570 -0.002 0.000 0.268 6 c C 1.550 175.623 174.090 -0.028 0.000 1.365 6 c CA -0.522 55.786 56.329 -0.036 0.000 1.754 6 c CB -1.249 41.236 42.510 -0.041 0.000 1.932 6 c HN 0.259 nan 8.230 nan 0.000 0.536 7 C N 2.866 122.155 119.300 -0.019 0.000 2.514 7 C HA 0.348 4.807 4.460 -0.002 0.000 0.392 7 C C -0.032 174.951 174.990 -0.011 0.000 1.294 7 C CA -0.228 58.782 59.018 -0.013 0.000 1.957 7 C CB -0.545 27.191 27.740 -0.007 0.000 2.541 7 C HN 0.541 nan 8.230 nan 0.000 0.569 8 D N 6.965 127.360 120.400 -0.009 0.000 2.411 8 D HA 0.280 4.919 4.640 -0.002 0.000 0.225 8 D C -1.419 174.879 176.300 -0.003 0.000 1.156 8 D CA -2.076 51.920 54.000 -0.006 0.000 0.874 8 D CB 1.278 42.075 40.800 -0.005 0.000 1.034 8 D HN 0.452 nan 8.370 nan 0.000 0.502 9 P HA -0.015 nan 4.420 nan 0.000 0.249 9 P C 1.154 178.454 177.300 -0.000 0.000 1.229 9 P CA 0.015 63.114 63.100 -0.001 0.000 0.788 9 P CB 0.752 32.451 31.700 -0.002 0.000 1.072 10 V N -0.131 119.783 119.914 -0.000 0.000 2.599 10 V HA -0.025 4.094 4.120 -0.002 0.000 0.245 10 V C 2.356 178.451 176.094 0.002 0.000 1.046 10 V CA 1.198 63.498 62.300 0.000 0.000 1.065 10 V CB -0.439 31.384 31.823 -0.000 0.000 0.703 10 V HN 0.003 nan 8.190 nan 0.000 0.464 11 I N -1.374 119.197 120.570 0.002 0.000 3.228 11 I HA 0.034 4.203 4.170 -0.002 0.000 0.279 11 I C 1.236 177.355 176.117 0.005 0.000 1.221 11 I CA 0.216 61.518 61.300 0.004 0.000 1.458 11 I CB 0.042 38.044 38.000 0.004 0.000 1.105 11 I HN 0.331 nan 8.210 nan 0.000 0.445 12 C N 2.510 121.812 119.300 0.004 0.000 4.167 12 C HA -0.205 4.254 4.460 -0.002 0.000 0.302 12 C C 0.680 175.675 174.990 0.007 0.000 1.384 12 C CA 0.937 59.959 59.018 0.005 0.000 2.041 12 C CB -2.345 25.399 27.740 0.007 0.000 1.303 12 C HN 0.444 nan 8.230 nan 0.000 0.718 13 K N -0.085 120.319 120.400 0.005 0.000 2.433 13 K HA 0.587 4.906 4.320 -0.002 0.000 0.252 13 K C -2.603 173.997 176.600 -0.000 0.000 1.015 13 K CA -1.722 54.569 56.287 0.007 0.000 0.860 13 K CB 1.175 33.681 32.500 0.010 0.000 1.359 13 K HN -0.143 nan 8.250 nan 0.000 0.452 14 P HA 0.028 nan 4.420 nan 0.000 0.266 14 P C -0.837 176.453 177.300 -0.017 0.000 1.195 14 P CA 0.117 63.205 63.100 -0.019 0.000 0.768 14 P CB 0.454 32.136 31.700 -0.031 0.000 0.838 15 R N 1.440 121.925 120.500 -0.025 0.000 2.784 15 R HA 0.058 4.397 4.340 -0.002 0.000 0.266 15 R C 0.262 176.549 176.300 -0.021 0.000 1.044 15 R CA -0.117 55.970 56.100 -0.022 0.000 1.151 15 R CB -0.132 30.152 30.300 -0.027 0.000 1.037 15 R HN 0.474 nan 8.270 nan 0.000 0.478 16 D N 0.127 120.518 120.400 -0.014 0.000 2.531 16 D HA 0.066 4.705 4.640 -0.002 0.000 0.239 16 D C 1.114 177.404 176.300 -0.018 0.000 1.144 16 D CA 2.209 56.204 54.000 -0.009 0.000 0.869 16 D CB 0.472 41.268 40.800 -0.006 0.000 1.160 16 D HN 0.641 nan 8.370 nan 0.000 0.484 17 G N 2.474 111.269 108.800 -0.009 0.000 2.199 17 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.254 17 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.254 17 G C 0.290 175.148 174.900 -0.070 0.000 0.982 17 G CA 0.158 45.245 45.100 -0.023 0.000 0.632 17 G HN 0.520 nan 8.290 nan 0.000 0.529 18 E N -0.901 119.257 120.200 -0.070 0.000 2.259 18 E HA 0.686 5.035 4.350 -0.002 0.000 0.257 18 E C 0.613 177.176 176.600 -0.060 0.000 0.998 18 E CA -0.780 55.527 56.400 -0.155 0.000 0.866 18 E CB 0.861 30.482 29.700 -0.131 0.000 1.220 18 E HN 0.233 nan 8.360 nan 0.000 0.415 19 H N -1.035 117.859 119.070 -0.294 0.000 2.501 19 H HA 0.216 4.772 4.556 -0.001 0.000 0.281 19 H C 0.722 175.727 175.328 -0.537 0.000 0.988 19 H CA 0.218 55.940 56.048 -0.544 0.000 1.232 19 H CB 0.364 29.464 29.762 -1.102 0.000 1.455 19 H HN 0.579 nan 8.280 nan 0.000 0.501 20 c N -0.992 117.440 118.600 -0.279 0.000 3.318 20 c HA 0.511 5.080 4.570 -0.002 0.000 0.322 20 c C 1.219 175.263 174.090 -0.077 0.000 1.398 20 c CA -0.892 55.340 56.329 -0.162 0.000 1.339 20 c CB 0.939 43.355 42.510 -0.158 0.000 1.668 20 c HN 0.112 nan 8.230 nan 0.000 0.462 21 I N 1.449 122.009 120.570 -0.017 0.000 2.900 21 I HA 0.205 4.374 4.170 -0.002 0.000 0.251 21 I C 1.242 177.360 176.117 0.002 0.000 1.102 21 I CA 1.312 62.606 61.300 -0.010 0.000 1.457 21 I CB -0.792 37.211 38.000 0.004 0.000 1.285 21 I HN 1.025 nan 8.210 nan 0.000 0.459 22 S N -0.644 115.070 115.700 0.024 0.000 2.688 22 S HA 0.807 5.276 4.470 -0.002 0.000 0.275 22 S C -0.271 174.360 174.600 0.052 0.000 1.175 22 S CA -0.107 58.110 58.200 0.029 0.000 0.818 22 S CB 2.217 65.430 63.200 0.020 0.000 1.157 22 S HN 0.778 nan 8.310 nan 0.000 0.482 23 G N 0.348 109.176 108.800 0.047 0.000 2.428 23 G HA2 0.249 4.208 3.960 -0.002 0.000 0.681 23 G HA3 0.249 4.208 3.960 -0.002 0.000 0.681 23 G C -2.745 172.188 174.900 0.056 0.000 1.340 23 G CA -0.227 44.907 45.100 0.056 0.000 0.915 23 G HN 0.600 nan 8.290 nan 0.000 0.645 24 P HA 0.051 nan 4.420 nan 0.000 0.219 24 P C 1.281 178.614 177.300 0.055 0.000 1.146 24 P CA 1.337 64.460 63.100 0.038 0.000 0.808 24 P CB 0.156 31.872 31.700 0.026 0.000 0.779 25 c N -0.653 117.996 118.600 0.082 0.000 2.470 25 c HA 0.411 4.980 4.570 -0.002 0.000 0.311 25 c C 0.845 175.050 174.090 0.191 0.000 1.387 25 c CA -0.581 55.818 56.329 0.116 0.000 1.783 25 c CB -1.757 40.811 42.510 0.096 0.000 2.416 25 c HN 0.262 nan 8.230 nan 0.000 0.558 26 c N 2.483 121.170 118.600 0.144 0.000 2.498 26 c HA 0.776 5.345 4.570 -0.002 0.000 0.316 26 c C -1.002 173.124 174.090 0.061 0.000 1.209 26 c CA -0.288 56.115 56.329 0.124 0.000 1.518 26 c CB 0.860 43.427 42.510 0.095 0.000 2.147 26 c HN 0.661 nan 8.230 nan 0.000 0.483 27 N N 3.956 122.676 118.700 0.034 0.000 2.503 27 N HA 0.322 5.061 4.740 -0.002 0.000 0.287 27 N C -0.725 174.773 175.510 -0.021 0.000 1.096 27 N CA -0.111 52.946 53.050 0.011 0.000 0.936 27 N CB 0.760 39.261 38.487 0.023 0.000 1.570 27 N HN 0.767 nan 8.380 nan 0.000 0.504 28 N N 2.991 121.673 118.700 -0.029 0.000 2.727 28 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 28 N C -0.112 175.347 175.510 -0.086 0.000 1.048 28 N CA 1.124 54.144 53.050 -0.050 0.000 0.714 28 N CB -1.875 36.584 38.487 -0.047 0.000 0.959 28 N HN 0.907 nan 8.380 nan 0.000 0.544 29 c N -3.128 115.420 118.600 -0.088 0.000 4.784 29 c HA -0.223 4.346 4.570 -0.002 0.000 0.261 29 c C 0.831 174.777 174.090 -0.239 0.000 1.492 29 c CA 1.101 57.349 56.329 -0.135 0.000 1.622 29 c CB -2.153 40.280 42.510 -0.128 0.000 1.855 29 c HN 0.594 nan 8.230 nan 0.000 0.662 30 K N -0.496 119.772 120.400 -0.220 0.000 2.281 30 K HA 0.712 5.031 4.320 -0.002 0.000 0.242 30 K C -0.140 176.438 176.600 -0.035 0.000 0.971 30 K CA -0.610 55.501 56.287 -0.292 0.000 0.834 30 K CB 0.691 33.007 32.500 -0.307 0.000 1.181 30 K HN 0.017 nan 8.250 nan 0.000 0.435 31 F N 1.957 122.089 119.950 0.303 0.000 2.529 31 F HA 0.122 4.648 4.527 -0.001 0.000 0.365 31 F C 0.752 176.623 175.800 0.118 0.000 1.102 31 F CA -0.452 57.654 58.000 0.177 0.000 1.271 31 F CB 0.034 39.120 39.000 0.142 0.000 1.120 31 F HN 0.157 nan 8.300 nan 0.000 0.579 32 L N 3.365 124.755 121.223 0.278 0.000 2.452 32 L HA 0.099 4.438 4.340 -0.002 0.000 0.267 32 L C 0.500 177.463 176.870 0.155 0.000 1.188 32 L CA -0.603 54.337 54.840 0.167 0.000 0.821 32 L CB 0.149 42.279 42.059 0.118 0.000 1.102 32 L HN 0.508 nan 8.230 nan 0.000 0.470 33 N N 0.839 119.608 118.700 0.115 0.000 2.407 33 N HA -0.032 4.707 4.740 -0.002 0.000 0.250 33 N C -0.133 175.422 175.510 0.076 0.000 1.236 33 N CA 0.106 53.211 53.050 0.093 0.000 0.879 33 N CB 0.498 39.029 38.487 0.073 0.000 1.088 33 N HN 0.496 nan 8.380 nan 0.000 0.450 34 S N 0.380 116.110 115.700 0.051 0.000 2.593 34 S HA 0.237 4.706 4.470 -0.002 0.000 0.300 34 S C 1.404 176.032 174.600 0.046 0.000 1.267 34 S CA 0.979 59.198 58.200 0.032 0.000 1.065 34 S CB -0.114 63.088 63.200 0.004 0.000 0.807 34 S HN 0.776 nan 8.310 nan 0.000 0.499 35 G N 3.156 111.999 108.800 0.071 0.000 2.199 35 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.254 35 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.254 35 G C 0.247 175.291 174.900 0.240 0.000 0.982 35 G CA 0.211 45.372 45.100 0.102 0.000 0.632 35 G HN 0.784 nan 8.290 nan 0.000 0.529 36 T N 1.870 116.527 114.554 0.172 0.000 2.867 36 T HA 0.405 4.754 4.350 -0.002 0.000 0.297 36 T C 1.043 175.831 174.700 0.146 0.000 0.989 36 T CA 0.158 62.341 62.100 0.140 0.000 1.159 36 T CB 0.874 69.796 68.868 0.090 0.000 0.928 36 T HN 0.327 nan 8.240 nan 0.000 0.538 37 I N 3.630 124.242 120.570 0.069 0.000 2.517 37 I HA 0.038 4.207 4.170 -0.002 0.000 0.285 37 I C 1.552 177.609 176.117 -0.100 0.000 1.106 37 I CA -0.345 60.882 61.300 -0.121 0.000 1.402 37 I CB 0.516 38.387 38.000 -0.215 0.000 1.399 37 I HN 0.920 nan 8.210 nan 0.000 0.535 38 c N 3.129 121.662 118.600 -0.112 0.000 3.065 38 c HA 0.297 4.866 4.570 -0.002 0.000 0.285 38 c C 0.588 174.633 174.090 -0.076 0.000 1.257 38 c CA -0.308 55.985 56.329 -0.060 0.000 1.691 38 c CB -0.656 41.847 42.510 -0.013 0.000 2.089 38 c HN 0.823 nan 8.230 nan 0.000 0.630 39 Q N 0.952 120.680 119.800 -0.120 0.000 2.313 39 Q HA 0.376 4.715 4.340 -0.002 0.000 0.260 39 Q C -1.392 174.532 176.000 -0.128 0.000 0.972 39 Q CA -0.243 55.501 55.803 -0.098 0.000 0.886 39 Q CB 1.425 30.134 28.738 -0.049 0.000 1.373 39 Q HN 0.523 nan 8.270 nan 0.000 0.416 40 R N 1.138 121.549 120.500 -0.148 0.000 2.441 40 R HA 0.561 4.900 4.340 -0.002 0.000 0.284 40 R C -0.193 176.143 176.300 0.060 0.000 1.070 40 R CA -0.023 55.968 56.100 -0.180 0.000 1.047 40 R CB 1.179 31.302 30.300 -0.294 0.000 1.016 40 R HN 0.603 nan 8.270 nan 0.000 0.477 41 A N 2.748 125.762 122.820 0.323 0.000 2.407 41 A HA 0.120 4.439 4.320 -0.002 0.000 0.248 41 A C 1.036 178.677 177.584 0.095 0.000 1.082 41 A CA -0.320 51.813 52.037 0.159 0.000 0.785 41 A CB 0.509 19.567 19.000 0.098 0.000 1.020 41 A HN 0.761 nan 8.150 nan 0.000 0.489 42 R N 1.874 122.403 120.500 0.048 0.000 2.061 42 R HA -0.059 4.280 4.340 -0.002 0.000 0.230 42 R C 1.075 177.393 176.300 0.030 0.000 1.140 42 R CA 1.389 57.508 56.100 0.032 0.000 0.940 42 R CB -0.662 29.649 30.300 0.019 0.000 0.839 42 R HN 0.750 nan 8.270 nan 0.000 0.429 43 G N 1.234 110.046 108.800 0.021 0.000 2.417 43 G HA2 0.415 4.374 3.960 -0.002 0.000 0.320 43 G HA3 0.415 4.374 3.960 -0.002 0.000 0.320 43 G C -0.969 173.931 174.900 -0.001 0.000 1.204 43 G CA -0.291 44.816 45.100 0.012 0.000 0.923 43 G HN 0.085 nan 8.290 nan 0.000 0.466 44 D N 0.992 121.390 120.400 -0.004 0.000 3.496 44 D HA -0.172 4.467 4.640 -0.002 0.000 0.238 44 D C 1.351 177.599 176.300 -0.086 0.000 1.707 44 D CA 1.662 55.642 54.000 -0.033 0.000 1.150 44 D CB -0.929 39.846 40.800 -0.041 0.000 0.759 44 D HN 1.003 nan 8.370 nan 0.000 0.936 45 G N -0.585 108.111 108.800 -0.173 0.000 3.695 45 G HA2 0.133 4.092 3.960 -0.002 0.000 0.277 45 G HA3 0.133 4.092 3.960 -0.002 0.000 0.277 45 G C -0.096 174.496 174.900 -0.515 0.000 1.001 45 G CA -0.138 44.737 45.100 -0.375 0.000 0.837 45 G HN 0.204 nan 8.290 nan 0.000 0.492 46 N N 2.320 120.836 118.700 -0.306 0.000 2.807 46 N HA 0.177 4.916 4.740 -0.002 0.000 0.259 46 N C -0.257 175.175 175.510 -0.129 0.000 1.149 46 N CA -0.072 52.886 53.050 -0.153 0.000 1.042 46 N CB 0.122 38.594 38.487 -0.024 0.000 1.367 46 N HN 0.292 nan 8.380 nan 0.000 0.516 47 H N -0.097 118.969 119.070 -0.007 0.000 2.544 47 H HA 0.230 4.785 4.556 -0.001 0.000 0.365 47 H C -0.056 175.096 175.328 -0.293 0.000 1.268 47 H CA 0.082 55.998 56.048 -0.221 0.000 1.400 47 H CB 0.944 30.445 29.762 -0.435 0.000 1.538 47 H HN 0.269 nan 8.280 nan 0.000 0.597 48 D N 0.642 120.930 120.400 -0.186 0.000 2.168 48 D HA 0.238 4.877 4.640 -0.002 0.000 0.246 48 D C -0.397 175.725 176.300 -0.296 0.000 1.050 48 D CA -0.100 53.825 54.000 -0.124 0.000 0.857 48 D CB 0.888 41.667 40.800 -0.034 0.000 1.169 48 D HN 0.325 nan 8.370 nan 0.000 0.453 49 Y N -0.274 120.062 120.300 0.059 0.000 2.485 49 Y HA 0.304 4.853 4.550 -0.002 0.000 0.345 49 Y C 0.357 176.270 175.900 0.022 0.000 0.998 49 Y CA -1.132 56.994 58.100 0.044 0.000 1.059 49 Y CB 1.204 39.694 38.460 0.050 0.000 1.234 49 Y HN 0.261 nan 8.280 nan 0.000 0.461 50 c N 1.339 120.041 118.600 0.169 0.000 2.676 50 c HA 0.078 4.647 4.570 -0.002 0.000 0.416 50 c C 1.913 176.040 174.090 0.062 0.000 1.299 50 c CA 0.421 56.803 56.329 0.089 0.000 2.048 50 c CB 0.174 42.733 42.510 0.080 0.000 2.713 50 c HN 1.054 nan 8.230 nan 0.000 0.624 51 T N -0.821 113.726 114.554 -0.011 0.000 3.043 51 T HA 0.238 4.587 4.350 -0.002 0.000 0.263 51 T C 1.538 176.187 174.700 -0.084 0.000 1.094 51 T CA 1.161 63.229 62.100 -0.054 0.000 1.127 51 T CB -0.117 68.686 68.868 -0.107 0.000 0.905 51 T HN 1.643 nan 8.240 nan 0.000 0.490 52 G N 2.129 110.869 108.800 -0.101 0.000 2.217 52 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.246 52 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.246 52 G C 0.707 175.422 174.900 -0.308 0.000 0.990 52 G CA 0.372 45.414 45.100 -0.096 0.000 0.627 52 G HN 1.055 nan 8.290 nan 0.000 0.522 53 I N -1.481 118.752 120.570 -0.562 0.000 4.442 53 I HA 0.470 4.639 4.170 -0.002 0.000 0.331 53 I C 0.355 175.710 176.117 -1.270 0.000 1.364 53 I CA 0.497 61.282 61.300 -0.858 0.000 1.207 53 I CB 0.870 38.655 38.000 -0.359 0.000 1.298 53 I HN 0.271 nan 8.210 nan 0.000 0.463 54 T N -2.238 111.654 114.554 -1.104 0.000 2.841 54 T HA 0.400 4.749 4.350 -0.002 0.000 0.296 54 T C 0.621 175.176 174.700 -0.241 0.000 1.166 54 T CA 0.209 61.959 62.100 -0.582 0.000 1.007 54 T CB 1.782 70.518 68.868 -0.221 0.000 1.253 54 T HN 0.137 nan 8.240 nan 0.000 0.511 55 T N -2.175 112.453 114.554 0.122 0.000 3.040 55 T HA 0.180 4.529 4.350 -0.002 0.000 0.250 55 T C 0.470 175.230 174.700 0.100 0.000 1.058 55 T CA -0.095 62.134 62.100 0.214 0.000 0.988 55 T CB -0.406 68.618 68.868 0.260 0.000 0.993 55 T HN 0.829 nan 8.240 nan 0.000 0.519 56 D N 0.646 121.075 120.400 0.050 0.000 2.398 56 D HA 0.131 4.770 4.640 -0.002 0.000 0.247 56 D C -0.536 175.779 176.300 0.026 0.000 1.227 56 D CA -0.801 53.219 54.000 0.033 0.000 0.980 56 D CB 1.021 41.833 40.800 0.019 0.000 1.106 56 D HN 0.169 nan 8.370 nan 0.000 0.493 57 c N 2.038 120.651 118.600 0.022 0.000 2.242 57 c HA 0.397 4.966 4.570 -0.002 0.000 0.317 57 c C -2.426 171.676 174.090 0.020 0.000 1.087 57 c CA -1.365 54.976 56.329 0.020 0.000 1.535 57 c CB -0.732 41.786 42.510 0.012 0.000 1.893 57 c HN 0.431 nan 8.230 nan 0.000 0.426 58 P HA 0.161 nan 4.420 nan 0.000 0.275 58 P C -0.499 176.824 177.300 0.038 0.000 1.227 58 P CA -0.141 62.975 63.100 0.026 0.000 0.781 58 P CB 0.600 32.314 31.700 0.023 0.000 0.906 59 R N 2.694 123.212 120.500 0.030 0.000 2.522 59 R HA -0.021 4.318 4.340 -0.002 0.000 0.284 59 R C 0.413 176.747 176.300 0.056 0.000 1.032 59 R CA -0.105 56.017 56.100 0.036 0.000 1.049 59 R CB -0.249 30.066 30.300 0.023 0.000 0.956 59 R HN 0.506 nan 8.270 nan 0.000 0.422 60 N N 2.336 121.086 118.700 0.084 0.000 2.359 60 N HA -0.102 4.637 4.740 -0.002 0.000 0.261 60 N C 0.667 176.234 175.510 0.094 0.000 1.267 60 N CA 0.024 53.156 53.050 0.135 0.000 0.864 60 N CB 0.680 39.261 38.487 0.158 0.000 1.063 60 N HN 0.457 nan 8.380 nan 0.000 0.474 61 R N 2.785 123.318 120.500 0.055 0.000 2.200 61 R HA -0.069 4.270 4.340 -0.002 0.000 0.208 61 R C 0.675 176.886 176.300 -0.147 0.000 1.033 61 R CA 0.863 56.916 56.100 -0.077 0.000 1.000 61 R CB -0.358 29.835 30.300 -0.177 0.000 0.906 61 R HN 0.734 nan 8.270 nan 0.000 0.462 62 Y N 0.632 120.942 120.300 0.016 0.000 2.571 62 Y HA -0.050 4.498 4.550 -0.002 0.000 0.294 62 Y C 0.724 176.627 175.900 0.005 0.000 1.141 62 Y CA 0.473 58.577 58.100 0.008 0.000 1.308 62 Y CB -0.176 38.288 38.460 0.006 0.000 1.002 62 Y HN 0.194 nan 8.280 nan 0.000 0.551 63 N N 0.000 118.776 118.700 0.127 0.000 0.000 63 N HA 0.000 4.739 4.740 -0.002 0.000 0.000 63 N CA 0.000 53.092 53.050 0.071 0.000 0.000 63 N CB 0.000 38.517 38.487 0.051 0.000 0.000 63 N HN 0.000 nan 8.380 nan 0.000 0.000