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 2z9a_1_A DATA FIRST_RESID 2 DATA SEQUENCE DVYcEVcEFL VKEVTKLIDN NKTEKEILDA FDKMcSKLPK SLSEEcQEVV DATA SEQUENCE DTYGSSILSI LLEEVSPELV cSMLHLc 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 D HA 0.000 nan 4.640 nan 0.000 0.000 2 D C 0.000 176.303 176.300 0.004 0.000 0.000 2 D CA 0.000 54.021 54.000 0.035 0.000 0.000 2 D CB 0.000 40.830 40.800 0.050 0.000 0.000 3 V N -0.825 119.079 119.914 -0.016 0.000 3.356 3 V HA 0.255 4.375 4.120 -0.000 0.000 0.274 3 V C 0.670 176.685 176.094 -0.132 0.000 1.631 3 V CA -0.079 62.163 62.300 -0.097 0.000 1.025 3 V CB 0.367 32.091 31.823 -0.166 0.000 0.840 3 V HN 0.282 nan 8.190 nan 0.000 0.419 4 Y N -1.475 118.834 120.300 0.015 0.000 2.475 4 Y HA -0.116 4.435 4.550 0.001 0.000 0.289 4 Y C 2.530 178.449 175.900 0.031 0.000 1.121 4 Y CA 1.712 59.826 58.100 0.023 0.000 1.257 4 Y CB 0.065 38.540 38.460 0.024 0.000 1.026 4 Y HN 0.453 nan 8.280 nan 0.000 0.555 5 c N 0.288 118.986 118.600 0.163 0.000 2.453 5 c HA -0.152 4.418 4.570 -0.000 0.000 0.277 5 c C 2.763 176.906 174.090 0.090 0.000 1.262 5 c CA 1.329 57.723 56.329 0.108 0.000 1.718 5 c CB -0.773 41.784 42.510 0.079 0.000 2.031 5 c HN 0.562 nan 8.230 nan 0.000 0.480 6 E N -0.022 120.216 120.200 0.064 0.000 2.077 6 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 6 E C 2.186 178.843 176.600 0.095 0.000 0.989 6 E CA 1.658 58.092 56.400 0.056 0.000 0.800 6 E CB -0.077 29.627 29.700 0.006 0.000 0.746 6 E HN 0.543 nan 8.360 nan 0.000 0.452 7 V N 0.458 120.421 119.914 0.081 0.000 2.379 7 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 7 V C 2.614 178.836 176.094 0.212 0.000 1.044 7 V CA 1.528 63.903 62.300 0.124 0.000 1.036 7 V CB -0.267 31.591 31.823 0.059 0.000 0.664 7 V HN 0.521 nan 8.190 nan 0.000 0.453 8 c N 0.199 118.900 118.600 0.167 0.000 2.429 8 c HA -0.170 4.400 4.570 -0.000 0.000 0.277 8 c C 2.640 176.795 174.090 0.108 0.000 1.262 8 c CA 1.651 58.059 56.329 0.132 0.000 1.733 8 c CB -0.897 41.676 42.510 0.105 0.000 2.010 8 c HN 0.661 nan 8.230 nan 0.000 0.483 9 E N -0.640 119.627 120.200 0.112 0.000 2.051 9 E HA -0.193 4.156 4.350 -0.000 0.000 0.192 9 E C 1.858 178.516 176.600 0.097 0.000 0.991 9 E CA 1.597 58.047 56.400 0.084 0.000 0.799 9 E CB -0.465 29.283 29.700 0.080 0.000 0.748 9 E HN 0.802 nan 8.360 nan 0.000 0.449 10 F N 1.584 121.541 119.950 0.012 0.000 2.091 10 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 10 F C 1.879 177.685 175.800 0.009 0.000 1.103 10 F CA 1.453 59.458 58.000 0.008 0.000 1.228 10 F CB -0.205 38.798 39.000 0.006 0.000 0.984 10 F HN -0.073 nan 8.300 nan 0.000 0.477 11 L N -0.493 120.714 121.223 -0.027 0.000 2.027 11 L HA -0.213 4.126 4.340 -0.000 0.000 0.206 11 L C 2.415 179.186 176.870 -0.167 0.000 1.074 11 L CA 1.143 55.897 54.840 -0.144 0.000 0.745 11 L CB -0.816 41.273 42.059 0.050 0.000 0.898 11 L HN 0.041 nan 8.230 nan 0.000 0.433 12 V N -0.085 119.779 119.914 -0.084 0.000 2.332 12 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 12 V C 2.463 178.492 176.094 -0.107 0.000 1.055 12 V CA 1.844 64.100 62.300 -0.073 0.000 1.038 12 V CB -0.647 31.155 31.823 -0.035 0.000 0.651 12 V HN 0.427 nan 8.190 nan 0.000 0.450 13 K N -0.468 119.848 120.400 -0.140 0.000 2.057 13 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 13 K C 2.263 178.742 176.600 -0.202 0.000 1.049 13 K CA 1.365 57.562 56.287 -0.149 0.000 0.931 13 K CB -0.181 32.238 32.500 -0.135 0.000 0.714 13 K HN 0.463 nan 8.250 nan 0.000 0.440 14 E N 0.554 120.553 120.200 -0.335 0.000 2.047 14 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 14 E C 2.216 178.715 176.600 -0.169 0.000 0.987 14 E CA 0.910 57.126 56.400 -0.307 0.000 0.799 14 E CB -0.293 29.133 29.700 -0.458 0.000 0.752 14 E HN 0.051 nan 8.360 nan 0.000 0.449 15 V N 1.509 121.337 119.914 -0.143 0.000 2.287 15 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 15 V C 2.449 178.502 176.094 -0.068 0.000 1.053 15 V CA 2.247 64.495 62.300 -0.086 0.000 1.027 15 V CB -0.983 30.799 31.823 -0.070 0.000 0.646 15 V HN 0.289 nan 8.190 nan 0.000 0.447 16 T N -0.575 113.937 114.554 -0.070 0.000 2.665 16 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 16 T C 1.971 176.643 174.700 -0.048 0.000 1.035 16 T CA 1.910 63.979 62.100 -0.052 0.000 1.151 16 T CB -0.258 68.581 68.868 -0.050 0.000 0.862 16 T HN 0.444 nan 8.240 nan 0.000 0.438 17 K N 0.414 120.778 120.400 -0.061 0.000 2.057 17 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 17 K C 2.273 178.848 176.600 -0.042 0.000 1.049 17 K CA 0.702 56.959 56.287 -0.050 0.000 0.931 17 K CB -0.317 32.146 32.500 -0.062 0.000 0.714 17 K HN 0.201 nan 8.250 nan 0.000 0.440 18 L N 1.777 122.969 121.223 -0.050 0.000 2.012 18 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 18 L C 2.097 178.949 176.870 -0.030 0.000 1.073 18 L CA 1.831 56.647 54.840 -0.039 0.000 0.748 18 L CB -0.364 41.669 42.059 -0.044 0.000 0.891 18 L HN 0.262 nan 8.230 nan 0.000 0.431 19 I N -3.664 116.887 120.570 -0.031 0.000 3.419 19 I HA 0.038 4.207 4.170 -0.000 0.000 0.286 19 I C 0.445 176.549 176.117 -0.021 0.000 1.268 19 I CA 0.129 61.414 61.300 -0.026 0.000 1.414 19 I CB -0.359 37.626 38.000 -0.027 0.000 1.074 19 I HN 0.030 nan 8.210 nan 0.000 0.457 20 D N 3.876 124.264 120.400 -0.020 0.000 2.600 20 D HA 0.105 4.745 4.640 -0.000 0.000 0.226 20 D C -0.544 175.748 176.300 -0.012 0.000 1.119 20 D CA 0.109 54.101 54.000 -0.014 0.000 1.051 20 D CB -0.387 40.406 40.800 -0.012 0.000 1.106 20 D HN 0.703 nan 8.370 nan 0.000 0.491 21 N N -0.667 118.025 118.700 -0.013 0.000 2.774 21 N HA 0.132 4.872 4.740 -0.000 0.000 0.264 21 N C 0.495 175.999 175.510 -0.011 0.000 1.415 21 N CA -0.837 52.206 53.050 -0.011 0.000 0.815 21 N CB 0.435 38.914 38.487 -0.013 0.000 1.514 21 N HN -0.158 nan 8.380 nan 0.000 0.523 22 N N -0.452 118.243 118.700 -0.009 0.000 2.244 22 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 22 N C 0.555 176.056 175.510 -0.014 0.000 1.016 22 N CA 1.016 54.061 53.050 -0.009 0.000 0.866 22 N CB 0.091 38.574 38.487 -0.006 0.000 0.980 22 N HN 0.410 nan 8.380 nan 0.000 0.430 23 K N 0.189 120.579 120.400 -0.016 0.000 2.097 23 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 23 K C 2.017 178.599 176.600 -0.029 0.000 1.049 23 K CA 1.295 57.570 56.287 -0.021 0.000 0.933 23 K CB -0.636 31.853 32.500 -0.019 0.000 0.717 23 K HN 0.149 nan 8.250 nan 0.000 0.442 24 T N 0.236 114.773 114.554 -0.029 0.000 2.737 24 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 24 T C 1.728 176.399 174.700 -0.049 0.000 1.038 24 T CA 1.499 63.576 62.100 -0.038 0.000 1.144 24 T CB -0.255 68.594 68.868 -0.031 0.000 0.866 24 T HN 0.278 nan 8.240 nan 0.000 0.434 25 E N 1.532 121.711 120.200 -0.034 0.000 2.038 25 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 25 E C 2.205 178.776 176.600 -0.048 0.000 1.000 25 E CA 1.415 57.796 56.400 -0.032 0.000 0.803 25 E CB -0.153 29.545 29.700 -0.004 0.000 0.750 25 E HN 0.299 nan 8.360 nan 0.000 0.448 26 K N 0.127 120.506 120.400 -0.036 0.000 2.074 26 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 26 K C 2.248 178.811 176.600 -0.062 0.000 1.048 26 K CA 1.794 58.060 56.287 -0.036 0.000 0.926 26 K CB -0.213 32.272 32.500 -0.025 0.000 0.713 26 K HN 0.328 nan 8.250 nan 0.000 0.444 27 E N 0.651 120.808 120.200 -0.072 0.000 2.106 27 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 27 E C 1.960 178.465 176.600 -0.158 0.000 0.984 27 E CA 0.929 57.275 56.400 -0.091 0.000 0.806 27 E CB -0.040 29.617 29.700 -0.072 0.000 0.750 27 E HN 0.320 nan 8.360 nan 0.000 0.458 28 I N 0.475 120.922 120.570 -0.206 0.000 2.193 28 I HA -0.236 3.933 4.170 -0.000 0.000 0.240 28 I C 2.255 177.991 176.117 -0.635 0.000 1.084 28 I CA 0.384 61.445 61.300 -0.399 0.000 1.365 28 I CB -0.178 37.612 38.000 -0.351 0.000 1.064 28 I HN 0.182 nan 8.210 nan 0.000 0.410 29 L N 0.526 121.535 121.223 -0.358 0.000 2.043 29 L HA -0.280 4.059 4.340 -0.000 0.000 0.212 29 L C 1.937 178.755 176.870 -0.088 0.000 1.075 29 L CA 1.867 56.619 54.840 -0.146 0.000 0.752 29 L CB -1.128 40.937 42.059 0.010 0.000 0.891 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 D N -1.165 119.172 120.400 -0.104 0.000 2.312 30 D HA -0.014 4.625 4.640 -0.000 0.000 0.211 30 D C 1.970 178.236 176.300 -0.057 0.000 0.964 30 D CA 1.105 55.074 54.000 -0.051 0.000 0.877 30 D CB 0.221 40.993 40.800 -0.046 0.000 0.924 30 D HN 0.358 nan 8.370 nan 0.000 0.515 31 A N -0.581 122.155 122.820 -0.140 0.000 2.197 31 A HA 0.080 4.400 4.320 -0.000 0.000 0.210 31 A C 1.502 179.075 177.584 -0.019 0.000 1.180 31 A CA -0.207 51.767 52.037 -0.105 0.000 0.846 31 A CB -0.313 18.594 19.000 -0.155 0.000 0.884 31 A HN -0.003 nan 8.150 nan 0.000 0.487 32 F N 1.157 121.111 119.950 0.006 0.000 2.154 32 F HA -0.184 4.343 4.527 0.000 0.000 0.301 32 F C 1.929 177.734 175.800 0.008 0.000 1.087 32 F CA 1.501 59.507 58.000 0.009 0.000 1.274 32 F CB -0.633 38.374 39.000 0.012 0.000 1.009 32 F HN 0.234 nan 8.300 nan 0.000 0.485 33 D N -0.057 120.456 120.400 0.188 0.000 2.092 33 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 33 D C 2.295 178.641 176.300 0.077 0.000 0.994 33 D CA 1.369 55.431 54.000 0.104 0.000 0.828 33 D CB -0.268 40.574 40.800 0.070 0.000 0.963 33 D HN 0.146 nan 8.370 nan 0.000 0.450 34 K N -0.295 120.142 120.400 0.062 0.000 2.148 34 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 34 K C 2.105 178.736 176.600 0.052 0.000 1.050 34 K CA 0.689 57.002 56.287 0.043 0.000 0.942 34 K CB -0.023 32.491 32.500 0.024 0.000 0.724 34 K HN 0.153 nan 8.250 nan 0.000 0.446 35 M N -0.000 119.648 119.600 0.081 0.000 2.067 35 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 35 M C 2.465 178.812 176.300 0.078 0.000 1.069 35 M CA 1.436 56.792 55.300 0.094 0.000 1.117 35 M CB -0.327 32.374 32.600 0.167 0.000 1.334 35 M HN 0.264 nan 8.290 nan 0.000 0.407 36 c N -0.213 118.436 118.600 0.082 0.000 2.435 36 c HA -0.074 4.496 4.570 -0.000 0.000 0.279 36 c C 2.947 177.058 174.090 0.035 0.000 1.321 36 c CA 0.947 57.305 56.329 0.049 0.000 1.752 36 c CB -1.000 41.532 42.510 0.037 0.000 1.959 36 c HN 0.542 nan 8.230 nan 0.000 0.500 37 S N 1.067 116.789 115.700 0.036 0.000 2.419 37 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 37 S C 1.681 176.293 174.600 0.022 0.000 1.016 37 S CA 1.285 59.501 58.200 0.026 0.000 0.974 37 S CB -0.296 62.919 63.200 0.025 0.000 0.786 37 S HN 0.872 nan 8.310 nan 0.000 0.492 38 K N 0.464 120.879 120.400 0.024 0.000 2.476 38 K HA 0.199 4.519 4.320 -0.000 0.000 0.196 38 K C -0.118 176.493 176.600 0.018 0.000 1.025 38 K CA -0.047 56.252 56.287 0.020 0.000 1.138 38 K CB 0.008 32.520 32.500 0.020 0.000 0.860 38 K HN 0.107 nan 8.250 nan 0.000 0.515 39 L N 1.981 123.215 121.223 0.018 0.000 2.331 39 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 39 L C -2.438 174.439 176.870 0.011 0.000 1.022 39 L CA -2.577 52.271 54.840 0.015 0.000 0.812 39 L CB 1.271 43.340 42.059 0.016 0.000 1.257 39 L HN -0.017 nan 8.230 nan 0.000 0.435 40 P HA -0.011 nan 4.420 nan 0.000 0.264 40 P C 0.008 177.312 177.300 0.006 0.000 1.173 40 P CA 0.281 63.385 63.100 0.006 0.000 0.761 40 P CB 0.369 32.072 31.700 0.005 0.000 0.794 41 K N 0.960 121.363 120.400 0.005 0.000 2.281 41 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 41 K C 1.759 178.361 176.600 0.004 0.000 1.046 41 K CA 1.716 58.005 56.287 0.005 0.000 0.938 41 K CB -0.264 32.239 32.500 0.004 0.000 0.737 41 K HN 0.537 nan 8.250 nan 0.000 0.458 42 S N 0.195 115.897 115.700 0.003 0.000 2.527 42 S HA 0.037 4.507 4.470 -0.000 0.000 0.222 42 S C 1.532 176.133 174.600 0.002 0.000 0.985 42 S CA 0.396 58.597 58.200 0.002 0.000 0.921 42 S CB -0.043 63.158 63.200 0.002 0.000 0.772 42 S HN 0.196 nan 8.310 nan 0.000 0.529 43 L N 0.752 121.977 121.223 0.003 0.000 2.693 43 L HA 0.310 4.650 4.340 -0.000 0.000 0.235 43 L C 2.119 178.991 176.870 0.002 0.000 1.127 43 L CA -0.085 54.756 54.840 0.002 0.000 0.914 43 L CB -0.164 41.897 42.059 0.003 0.000 1.193 43 L HN 0.208 nan 8.230 nan 0.000 0.502 44 S N 0.561 116.263 115.700 0.003 0.000 2.359 44 S HA -0.270 4.200 4.470 -0.000 0.000 0.222 44 S C 1.854 176.454 174.600 -0.001 0.000 1.038 44 S CA 1.951 60.153 58.200 0.004 0.000 1.051 44 S CB -0.079 63.124 63.200 0.005 0.000 0.944 44 S HN 0.488 nan 8.310 nan 0.000 0.433 45 E N 0.828 121.027 120.200 -0.002 0.000 2.038 45 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 45 E C 2.071 178.667 176.600 -0.007 0.000 1.000 45 E CA 1.481 57.879 56.400 -0.005 0.000 0.803 45 E CB -0.126 29.572 29.700 -0.003 0.000 0.750 45 E HN 0.554 nan 8.360 nan 0.000 0.448 46 E N 0.556 120.753 120.200 -0.004 0.000 2.204 46 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 46 E C 2.300 178.895 176.600 -0.008 0.000 0.990 46 E CA 0.988 57.387 56.400 -0.003 0.000 0.821 46 E CB -0.997 28.703 29.700 0.000 0.000 0.750 46 E HN 0.338 nan 8.360 nan 0.000 0.477 47 c N 1.252 119.846 118.600 -0.011 0.000 2.462 47 c HA -0.100 4.470 4.570 -0.000 0.000 0.278 47 c C 2.789 176.852 174.090 -0.045 0.000 1.253 47 c CA 1.192 57.508 56.329 -0.022 0.000 1.713 47 c CB -0.794 41.711 42.510 -0.008 0.000 2.049 47 c HN 0.438 nan 8.230 nan 0.000 0.477 48 Q N 0.020 119.799 119.800 -0.034 0.000 2.135 48 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 48 Q C 2.072 178.039 176.000 -0.055 0.000 0.981 48 Q CA 2.275 58.051 55.803 -0.045 0.000 0.856 48 Q CB -0.224 28.500 28.738 -0.024 0.000 0.902 48 Q HN 0.752 nan 8.270 nan 0.000 0.425 49 E N -0.164 120.014 120.200 -0.035 0.000 2.110 49 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 49 E C 1.777 178.362 176.600 -0.025 0.000 0.988 49 E CA 1.063 57.445 56.400 -0.030 0.000 0.804 49 E CB 0.110 29.804 29.700 -0.011 0.000 0.745 49 E HN 0.123 nan 8.360 nan 0.000 0.458 50 V N -0.398 119.512 119.914 -0.006 0.000 2.323 50 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 50 V C 2.315 178.385 176.094 -0.041 0.000 1.041 50 V CA 1.382 63.715 62.300 0.054 0.000 1.025 50 V CB -0.341 31.499 31.823 0.029 0.000 0.656 50 V HN 0.182 nan 8.190 nan 0.000 0.451 51 V N 0.398 120.203 119.914 -0.181 0.000 2.332 51 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 51 V C 1.751 177.692 176.094 -0.255 0.000 1.055 51 V CA 2.106 64.172 62.300 -0.389 0.000 1.038 51 V CB -0.610 30.930 31.823 -0.471 0.000 0.651 51 V HN 0.562 nan 8.190 nan 0.000 0.450 52 D N -0.776 119.530 120.400 -0.157 0.000 2.319 52 D HA 0.045 4.684 4.640 -0.000 0.000 0.230 52 D C 1.534 177.740 176.300 -0.156 0.000 1.094 52 D CA 0.653 54.579 54.000 -0.123 0.000 0.856 52 D CB 0.440 41.190 40.800 -0.083 0.000 0.915 52 D HN 0.493 nan 8.370 nan 0.000 0.517 53 T N -1.821 112.603 114.554 -0.218 0.000 3.115 53 T HA 0.056 4.406 4.350 -0.000 0.000 0.256 53 T C 0.948 175.306 174.700 -0.570 0.000 0.970 53 T CA 0.018 61.854 62.100 -0.439 0.000 1.010 53 T CB 0.259 68.769 68.868 -0.596 0.000 1.151 53 T HN 0.065 nan 8.240 nan 0.000 0.479 54 Y N 0.779 121.025 120.300 -0.091 0.000 2.471 54 Y HA 0.473 5.023 4.550 -0.000 0.000 0.249 54 Y C 2.292 178.143 175.900 -0.082 0.000 1.116 54 Y CA -0.711 57.347 58.100 -0.069 0.000 1.240 54 Y CB -0.126 38.298 38.460 -0.060 0.000 1.251 54 Y HN 0.251 nan 8.280 nan 0.000 0.527 55 G N 0.762 109.518 108.800 -0.074 0.000 2.513 55 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.219 55 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.219 55 G C 1.838 176.862 174.900 0.206 0.000 1.160 55 G CA 1.748 46.731 45.100 -0.195 0.000 0.767 55 G HN 0.448 nan 8.290 nan 0.000 0.571 56 S N 0.117 115.900 115.700 0.138 0.000 2.522 56 S HA 0.035 4.505 4.470 -0.000 0.000 0.227 56 S C 1.987 176.661 174.600 0.124 0.000 0.986 56 S CA 1.370 59.658 58.200 0.147 0.000 0.929 56 S CB -0.078 63.169 63.200 0.079 0.000 0.769 56 S HN 0.649 nan 8.310 nan 0.000 0.529 57 S N 0.021 115.799 115.700 0.130 0.000 2.559 57 S HA 0.367 4.837 4.470 -0.000 0.000 0.226 57 S C 1.395 176.064 174.600 0.114 0.000 1.000 57 S CA -0.443 57.825 58.200 0.113 0.000 0.948 57 S CB -0.554 62.716 63.200 0.117 0.000 0.870 57 S HN 0.475 nan 8.310 nan 0.000 0.497 58 I N 1.358 122.016 120.570 0.146 0.000 2.202 58 I HA -0.119 4.050 4.170 -0.000 0.000 0.242 58 I C 2.530 178.700 176.117 0.089 0.000 1.091 58 I CA 1.085 62.461 61.300 0.126 0.000 1.368 58 I CB -0.360 37.756 38.000 0.192 0.000 1.058 58 I HN 0.367 nan 8.210 nan 0.000 0.410 59 L N 0.917 122.193 121.223 0.088 0.000 2.012 59 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 59 L C 2.876 179.766 176.870 0.033 0.000 1.073 59 L CA 2.545 57.414 54.840 0.047 0.000 0.748 59 L CB -0.388 41.691 42.059 0.033 0.000 0.891 59 L HN 0.395 nan 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56.228 54.840 -0.005 0.000 0.749 63 L CB -0.554 41.501 42.059 -0.006 0.000 0.901 63 L HN 0.363 nan 8.230 nan 0.000 0.433 64 E N 0.018 120.217 120.200 -0.001 0.000 2.267 64 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 64 E C 1.690 178.289 176.600 -0.003 0.000 0.998 64 E CA 0.949 57.349 56.400 -0.002 0.000 0.830 64 E CB 0.093 29.795 29.700 0.003 0.000 0.751 64 E HN 0.486 nan 8.360 nan 0.000 0.491 65 E N 0.041 120.239 120.200 -0.003 0.000 2.478 65 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 65 E C -0.240 176.356 176.600 -0.007 0.000 1.045 65 E CA -0.225 56.172 56.400 -0.005 0.000 0.868 65 E CB 0.676 30.372 29.700 -0.005 0.000 0.885 65 E HN -0.027 nan 8.360 nan 0.000 0.505 66 V N 1.951 121.859 119.914 -0.009 0.000 2.557 66 V HA -0.081 4.039 4.120 -0.000 0.000 0.301 66 V C 0.380 176.468 176.094 -0.011 0.000 1.026 66 V CA 0.385 62.677 62.300 -0.012 0.000 1.137 66 V CB 1.135 32.948 31.823 -0.017 0.000 0.917 66 V HN 0.037 nan 8.190 nan 0.000 0.484 67 S N 6.939 122.633 115.700 -0.010 0.000 2.423 67 S HA 0.391 4.861 4.470 -0.000 0.000 0.317 67 S C -1.310 173.286 174.600 -0.008 0.000 1.065 67 S CA -1.457 56.739 58.200 -0.007 0.000 1.111 67 S CB 1.241 64.439 63.200 -0.005 0.000 0.968 67 S HN 0.579 nan 8.310 nan 0.000 0.474 68 P HA -0.147 nan 4.420 nan 0.000 0.217 68 P C 1.098 178.402 177.300 0.005 0.000 1.148 68 P CA 1.115 64.214 63.100 -0.003 0.000 0.828 68 P CB 0.174 31.876 31.700 0.003 0.000 0.783 69 E N -0.722 119.482 120.200 0.008 0.000 2.230 69 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 69 E C 1.783 178.384 176.600 0.002 0.000 0.987 69 E CA 0.494 56.900 56.400 0.011 0.000 0.841 69 E CB -1.140 28.570 29.700 0.015 0.000 0.783 69 E HN 0.097 nan 8.360 nan 0.000 0.481 70 L N 0.107 121.328 121.223 -0.004 0.000 2.240 70 L HA 0.065 4.405 4.340 -0.000 0.000 0.211 70 L C 1.974 178.830 176.870 -0.024 0.000 1.106 70 L CA 0.699 55.532 54.840 -0.012 0.000 0.793 70 L CB 0.147 42.200 42.059 -0.010 0.000 0.927 70 L HN 0.116 nan 8.230 nan 0.000 0.446 71 V N -1.507 118.393 119.914 -0.023 0.000 2.379 71 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 71 V C 2.420 178.488 176.094 -0.043 0.000 1.044 71 V CA 1.787 64.067 62.300 -0.033 0.000 1.036 71 V CB -0.401 31.407 31.823 -0.026 0.000 0.664 71 V HN 0.578 nan 8.190 nan 0.000 0.453 72 c N -0.417 118.169 118.600 -0.023 0.000 2.446 72 c HA -0.071 4.499 4.570 -0.000 0.000 0.279 72 c C 3.083 177.154 174.090 -0.033 0.000 1.366 72 c CA 1.026 57.346 56.329 -0.016 0.000 1.763 72 c CB -1.009 41.511 42.510 0.018 0.000 1.929 72 c HN 0.580 nan 8.230 nan 0.000 0.509 73 S N 0.568 116.249 115.700 -0.033 0.000 2.368 73 S HA -0.130 4.339 4.470 -0.000 0.000 0.225 73 S C 1.946 176.476 174.600 -0.117 0.000 1.030 73 S CA 1.288 59.466 58.200 -0.036 0.000 0.999 73 S CB -0.234 62.957 63.200 -0.015 0.000 0.844 73 S HN 0.498 nan 8.310 nan 0.000 0.459 74 M N 0.812 120.321 119.600 -0.153 0.000 2.229 74 M HA 0.097 4.577 4.480 -0.000 0.000 0.264 74 M C 1.660 177.643 176.300 -0.528 0.000 1.063 74 M CA 1.128 56.269 55.300 -0.265 0.000 1.114 74 M CB -1.107 31.402 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