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 1avo_1_M DATA FIRST_RESID 4 DATA SEQUENCE LRVQPEAQAK VDVFREDLCT KTENLLGSYF PKKISELDAF LKEPALNEAN DATA SEQUENCE LSNLKAPLDI 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.871 176.870 0.001 0.000 1.165 4 L CA 0.000 54.841 54.840 0.001 0.000 0.813 4 L CB 0.000 42.060 42.059 0.002 0.000 0.961 5 R N 3.902 124.402 120.500 0.001 0.000 2.230 5 R HA 0.679 5.019 4.340 -0.000 0.000 0.337 5 R C -1.144 175.156 176.300 0.001 0.000 1.063 5 R CA -0.628 55.473 56.100 0.001 0.000 0.935 5 R CB 1.255 31.555 30.300 0.000 0.000 1.121 5 R HN 0.374 nan 8.270 nan 0.000 0.486 6 V N 4.324 124.239 119.914 0.002 0.000 2.328 6 V HA 0.103 4.223 4.120 -0.000 0.000 0.278 6 V C 0.252 176.348 176.094 0.002 0.000 1.021 6 V CA -1.003 61.298 62.300 0.002 0.000 0.838 6 V CB 1.321 33.146 31.823 0.004 0.000 0.999 6 V HN 0.600 nan 8.190 nan 0.000 0.447 7 Q N 7.030 126.831 119.800 0.001 0.000 2.333 7 Q HA 0.034 4.373 4.340 -0.000 0.000 0.299 7 Q C -1.179 174.823 176.000 0.003 0.000 1.067 7 Q CA -1.227 54.577 55.803 0.001 0.000 0.943 7 Q CB 0.490 29.228 28.738 0.000 0.000 1.233 7 Q HN 0.445 nan 8.270 nan 0.000 0.401 8 P HA -0.236 nan 4.420 nan 0.000 0.216 8 P C 0.907 178.211 177.300 0.005 0.000 1.153 8 P CA 1.594 64.697 63.100 0.004 0.000 0.858 8 P CB 0.247 31.949 31.700 0.004 0.000 0.789 9 E N 0.585 120.787 120.200 0.004 0.000 2.208 9 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 9 E C 1.898 178.501 176.600 0.005 0.000 0.988 9 E CA 1.233 57.636 56.400 0.005 0.000 0.828 9 E CB -0.877 28.825 29.700 0.003 0.000 0.763 9 E HN 0.182 nan 8.360 nan 0.000 0.478 10 A N 1.174 123.996 122.820 0.004 0.000 1.898 10 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 10 A C 2.243 179.832 177.584 0.008 0.000 1.183 10 A CA 1.396 53.434 52.037 0.002 0.000 0.622 10 A CB -0.441 18.559 19.000 -0.001 0.000 0.824 10 A HN 0.253 nan 8.150 nan 0.000 0.444 11 Q N 0.294 120.100 119.800 0.010 0.000 2.124 11 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 11 Q C 1.940 177.953 176.000 0.022 0.000 0.977 11 Q CA 2.080 57.893 55.803 0.016 0.000 0.850 11 Q CB -0.633 28.113 28.738 0.013 0.000 0.901 11 Q HN 0.536 nan 8.270 nan 0.000 0.429 12 A N 0.441 123.271 122.820 0.018 0.000 1.902 12 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 12 A C 1.998 179.601 177.584 0.031 0.000 1.181 12 A CA 1.756 53.806 52.037 0.021 0.000 0.623 12 A CB -0.472 18.537 19.000 0.015 0.000 0.818 12 A HN 0.421 nan 8.150 nan 0.000 0.443 13 K N -0.491 119.925 120.400 0.027 0.000 2.074 13 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 13 K C 1.843 178.482 176.600 0.065 0.000 1.048 13 K CA 1.633 57.939 56.287 0.033 0.000 0.926 13 K CB -0.399 32.107 32.500 0.010 0.000 0.713 13 K HN 0.319 nan 8.250 nan 0.000 0.444 14 V N 1.735 121.686 119.914 0.063 0.000 2.307 14 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 14 V C 1.621 177.797 176.094 0.136 0.000 1.045 14 V CA 1.912 64.277 62.300 0.108 0.000 1.024 14 V CB -0.456 31.411 31.823 0.073 0.000 0.651 14 V HN 0.291 nan 8.190 nan 0.000 0.449 15 D N 0.182 120.629 120.400 0.078 0.000 2.133 15 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 15 D C 2.147 178.478 176.300 0.052 0.000 0.997 15 D CA 1.368 55.400 54.000 0.053 0.000 0.840 15 D CB -0.366 40.452 40.800 0.030 0.000 0.947 15 D HN 0.317 nan 8.370 nan 0.000 0.452 16 V N 0.754 120.709 119.914 0.069 0.000 2.295 16 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 16 V C 2.152 178.302 176.094 0.094 0.000 1.049 16 V CA 1.347 63.685 62.300 0.064 0.000 1.024 16 V CB -0.582 31.281 31.823 0.066 0.000 0.648 16 V HN 0.101 nan 8.190 nan 0.000 0.447 17 F N 1.532 121.476 119.950 -0.010 0.000 2.095 17 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 17 F C 2.554 178.345 175.800 -0.014 0.000 1.104 17 F CA 1.742 59.735 58.000 -0.012 0.000 1.232 17 F CB -0.404 38.590 39.000 -0.010 0.000 0.987 17 F HN -0.044 nan 8.300 nan 0.000 0.475 18 R N 0.214 120.656 120.500 -0.097 0.000 2.193 18 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 18 R C 2.017 178.195 176.300 -0.203 0.000 1.110 18 R CA 1.553 57.522 56.100 -0.219 0.000 0.988 18 R CB -0.352 29.924 30.300 -0.039 0.000 0.871 18 R HN 0.508 nan 8.270 nan 0.000 0.458 19 E N 0.162 120.283 120.200 -0.132 0.000 2.060 19 E HA -0.102 4.248 4.350 -0.000 0.000 0.189 19 E C 1.361 177.880 176.600 -0.134 0.000 0.974 19 E CA 0.682 57.020 56.400 -0.104 0.000 0.808 19 E CB 0.076 29.744 29.700 -0.053 0.000 0.768 19 E HN 0.211 nan 8.360 nan 0.000 0.453 20 D N 1.088 121.402 120.400 -0.143 0.000 2.133 20 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 20 D C 1.921 178.100 176.300 -0.202 0.000 0.997 20 D CA 0.769 54.688 54.000 -0.136 0.000 0.840 20 D CB -0.227 40.517 40.800 -0.093 0.000 0.947 20 D HN 0.028 nan 8.370 nan 0.000 0.452 21 L N 0.371 121.384 121.223 -0.350 0.000 2.046 21 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 21 L C 2.474 179.207 176.870 -0.228 0.000 1.077 21 L CA 1.359 55.985 54.840 -0.356 0.000 0.747 21 L CB -0.623 41.079 42.059 -0.594 0.000 0.896 21 L HN 0.183 nan 8.230 nan 0.000 0.432 22 C N -1.347 117.835 119.300 -0.196 0.000 2.446 22 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 22 C C 2.761 177.680 174.990 -0.119 0.000 1.275 22 C CA 1.529 60.464 59.018 -0.138 0.000 1.727 22 C CB -0.941 26.733 27.740 -0.110 0.000 2.010 22 C HN 0.632 nan 8.230 nan 0.000 0.486 23 T N 0.673 115.160 114.554 -0.113 0.000 2.622 23 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 23 T C 1.834 176.470 174.700 -0.107 0.000 1.047 23 T CA 1.845 63.889 62.100 -0.094 0.000 1.159 23 T CB -0.290 68.531 68.868 -0.079 0.000 0.863 23 T HN 0.620 nan 8.240 nan 0.000 0.422 24 K N 0.361 120.688 120.400 -0.122 0.000 2.113 24 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 24 K C 2.472 178.974 176.600 -0.163 0.000 1.047 24 K CA 1.606 57.812 56.287 -0.135 0.000 0.928 24 K CB -0.298 32.119 32.500 -0.139 0.000 0.716 24 K HN 0.271 nan 8.250 nan 0.000 0.446 25 T N 1.029 115.487 114.554 -0.160 0.000 2.904 25 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 25 T C 1.439 176.034 174.700 -0.176 0.000 1.059 25 T CA 1.122 63.114 62.100 -0.179 0.000 1.137 25 T CB -0.064 68.715 68.868 -0.148 0.000 0.879 25 T HN 0.329 nan 8.240 nan 0.000 0.467 26 E N 1.317 121.437 120.200 -0.132 0.000 2.150 26 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 26 E C 2.106 178.637 176.600 -0.116 0.000 0.985 26 E CA 0.770 57.104 56.400 -0.110 0.000 0.814 26 E CB -0.070 29.582 29.700 -0.079 0.000 0.752 26 E HN 0.354 nan 8.360 nan 0.000 0.466 27 N N 0.614 119.243 118.700 -0.117 0.000 2.171 27 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 27 N C 1.704 177.140 175.510 -0.124 0.000 1.021 27 N CA 0.606 53.601 53.050 -0.092 0.000 0.854 27 N CB -0.228 38.215 38.487 -0.073 0.000 0.994 27 N HN 0.050 nan 8.380 nan 0.000 0.426 28 L N 1.302 122.377 121.223 -0.247 0.000 1.970 28 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 28 L C 2.206 178.743 176.870 -0.555 0.000 1.071 28 L CA 1.349 55.922 54.840 -0.445 0.000 0.751 28 L CB -1.006 40.656 42.059 -0.662 0.000 0.889 28 L HN 0.115 nan 8.230 nan 0.000 0.432 29 L N -1.457 119.477 121.223 -0.482 0.000 1.994 29 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 29 L C 2.415 179.218 176.870 -0.111 0.000 1.071 29 L CA 1.474 56.130 54.840 -0.308 0.000 0.745 29 L CB -1.426 40.518 42.059 -0.193 0.000 0.892 29 L HN 0.406 nan 8.230 nan 0.000 0.431 30 G N -1.746 107.004 108.800 -0.083 0.000 2.559 30 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 30 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 30 G C 1.588 176.491 174.900 0.006 0.000 1.126 30 G CA 1.145 46.228 45.100 -0.027 0.000 0.778 30 G HN 0.456 nan 8.290 nan 0.000 0.543 31 S N -2.469 113.245 115.700 0.024 0.000 3.640 31 S HA 0.050 4.520 4.470 -0.000 0.000 0.246 31 S C 1.666 176.347 174.600 0.135 0.000 1.133 31 S CA 0.460 58.701 58.200 0.068 0.000 0.882 31 S CB -0.653 62.582 63.200 0.058 0.000 1.015 31 S HN 0.147 nan 8.310 nan 0.000 0.469 32 Y N 1.714 122.034 120.300 0.034 0.000 2.145 32 Y HA 0.021 4.571 4.550 0.000 0.000 0.286 32 Y C 1.837 177.901 175.900 0.273 0.000 1.145 32 Y CA 2.301 60.472 58.100 0.119 0.000 1.148 32 Y CB -0.348 38.176 38.460 0.105 0.000 0.981 32 Y HN 0.368 nan 8.280 nan 0.000 0.507 33 F N 0.062 120.137 119.950 0.209 0.000 2.075 33 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 33 F C -0.375 175.434 175.800 0.016 0.000 1.113 33 F CA 0.795 58.861 58.000 0.111 0.000 1.218 33 F CB -2.459 36.608 39.000 0.111 0.000 0.984 33 F HN 0.083 nan 8.300 nan 0.000 0.472 34 P HA -0.169 nan 4.420 nan 0.000 0.220 34 P C 1.705 179.026 177.300 0.036 0.000 1.148 34 P CA 1.703 64.862 63.100 0.097 0.000 0.803 34 P CB -0.116 31.631 31.700 0.077 0.000 0.782 35 K N 0.354 120.760 120.400 0.009 0.000 2.001 35 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 35 K C 1.846 178.384 176.600 -0.104 0.000 1.048 35 K CA 1.325 57.575 56.287 -0.060 0.000 0.932 35 K CB -0.266 32.171 32.500 -0.104 0.000 0.715 35 K HN -0.157 nan 8.250 nan 0.000 0.437 36 K N 1.049 121.346 120.400 -0.173 0.000 2.103 36 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 36 K C 2.186 178.739 176.600 -0.078 0.000 1.048 36 K CA 1.251 57.435 56.287 -0.171 0.000 0.930 36 K CB -0.393 31.975 32.500 -0.219 0.000 0.716 36 K HN 0.327 nan 8.250 nan 0.000 0.444 37 I N 0.781 121.322 120.570 -0.048 0.000 2.286 37 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 37 I C 2.183 178.291 176.117 -0.014 0.000 1.115 37 I CA 1.074 62.358 61.300 -0.027 0.000 1.392 37 I CB -0.122 37.875 38.000 -0.006 0.000 1.065 37 I HN 0.030 nan 8.210 nan 0.000 0.418 38 S N -0.010 115.681 115.700 -0.015 0.000 2.377 38 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 38 S C 1.811 176.409 174.600 -0.003 0.000 1.030 38 S CA 0.961 59.157 58.200 -0.007 0.000 0.970 38 S CB -0.139 63.056 63.200 -0.009 0.000 0.830 38 S HN 0.444 nan 8.310 nan 0.000 0.473 39 E N 1.235 121.424 120.200 -0.019 0.000 2.031 39 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 39 E C 2.043 178.669 176.600 0.043 0.000 0.994 39 E CA 1.104 57.497 56.400 -0.012 0.000 0.800 39 E CB -0.371 29.298 29.700 -0.052 0.000 0.752 39 E HN 0.387 nan 8.360 nan 0.000 0.447 40 L N 1.088 122.341 121.223 0.050 0.000 2.046 40 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 40 L C 2.374 179.301 176.870 0.096 0.000 1.077 40 L CA 1.042 55.951 54.840 0.115 0.000 0.747 40 L CB -0.368 41.728 42.059 0.061 0.000 0.896 40 L HN 0.094 nan 8.230 nan 0.000 0.432 41 D N 0.074 120.500 120.400 0.044 0.000 2.182 41 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 41 D C 2.104 178.431 176.300 0.045 0.000 0.986 41 D CA 1.360 55.376 54.000 0.026 0.000 0.847 41 D CB 0.200 41.006 40.800 0.011 0.000 0.942 41 D HN 0.293 nan 8.370 nan 0.000 0.467 42 A N -0.211 122.650 122.820 0.067 0.000 1.897 42 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 42 A C 2.082 179.758 177.584 0.153 0.000 1.181 42 A CA 0.695 52.778 52.037 0.078 0.000 0.620 42 A CB -0.962 18.072 19.000 0.056 0.000 0.821 42 A HN 0.313 nan 8.150 nan 0.000 0.443 43 F N 0.995 120.934 119.950 -0.019 0.000 2.120 43 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 43 F C 1.848 177.639 175.800 -0.014 0.000 1.095 43 F CA 1.308 59.298 58.000 -0.017 0.000 1.249 43 F CB -0.760 38.229 39.000 -0.019 0.000 0.995 43 F HN 0.152 nan 8.300 nan 0.000 0.480 44 L N -0.115 121.107 121.223 -0.001 0.000 2.093 44 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 44 L C 2.213 179.049 176.870 -0.058 0.000 1.085 44 L CA 1.352 56.110 54.840 -0.137 0.000 0.755 44 L CB -0.550 41.449 42.059 -0.100 0.000 0.904 44 L HN 0.000 nan 8.230 nan 0.000 0.435 45 K N -0.184 120.219 120.400 0.005 0.000 2.525 45 K HA -0.014 4.306 4.320 -0.000 0.000 0.192 45 K C 0.498 177.115 176.600 0.028 0.000 1.029 45 K CA 0.090 56.383 56.287 0.010 0.000 1.029 45 K CB 0.044 32.553 32.500 0.015 0.000 0.814 45 K HN 0.307 nan 8.250 nan 0.000 0.503 46 E N 0.748 120.984 120.200 0.060 0.000 2.349 46 E HA 0.029 4.379 4.350 -0.000 0.000 0.265 46 E C -1.948 174.682 176.600 0.051 0.000 1.064 46 E CA -2.291 54.160 56.400 0.085 0.000 0.886 46 E CB 1.061 30.876 29.700 0.192 0.000 1.036 46 E HN -0.191 nan 8.360 nan 0.000 0.413 47 P HA -0.200 nan 4.420 nan 0.000 0.216 47 P C 0.644 177.963 177.300 0.031 0.000 1.150 47 P CA 1.648 64.765 63.100 0.029 0.000 0.837 47 P CB 0.160 31.878 31.700 0.030 0.000 0.786 48 A N -0.449 122.408 122.820 0.062 0.000 1.908 48 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 48 A C 1.903 179.499 177.584 0.021 0.000 1.181 48 A CA 1.447 53.525 52.037 0.068 0.000 0.627 48 A CB -1.588 17.501 19.000 0.147 0.000 0.818 48 A HN 0.160 nan 8.150 nan 0.000 0.445 49 L N -0.109 121.100 121.223 -0.022 0.000 2.688 49 L HA 0.151 4.491 4.340 -0.000 0.000 0.234 49 L C -0.457 176.363 176.870 -0.083 0.000 1.192 49 L CA -0.064 54.703 54.840 -0.122 0.000 0.984 49 L CB -0.247 41.629 42.059 -0.305 0.000 1.232 49 L HN 0.300 nan 8.230 nan 0.000 0.465 50 N N 1.122 119.799 118.700 -0.039 0.000 2.722 50 N HA 0.224 4.964 4.740 -0.000 0.000 0.242 50 N C -0.911 174.590 175.510 -0.016 0.000 1.398 50 N CA -0.076 52.957 53.050 -0.029 0.000 0.755 50 N CB 1.259 39.734 38.487 -0.021 0.000 1.268 50 N HN 0.201 nan 8.380 nan 0.000 0.522 51 E N 0.516 120.705 120.200 -0.018 0.000 2.165 51 E HA 0.453 4.803 4.350 -0.000 0.000 0.266 51 E C 0.360 176.953 176.600 -0.012 0.000 0.889 51 E CA -0.514 55.880 56.400 -0.011 0.000 0.756 51 E CB 2.066 31.762 29.700 -0.007 0.000 1.131 51 E HN 0.412 nan 8.360 nan 0.000 0.411 52 A N 4.029 126.844 122.820 -0.009 0.000 1.872 52 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 52 A C 0.946 178.525 177.584 -0.008 0.000 1.187 52 A CA 0.857 52.889 52.037 -0.009 0.000 0.614 52 A CB 0.042 19.038 19.000 -0.007 0.000 0.826 52 A HN 0.465 nan 8.150 nan 0.000 0.442 53 N N 0.865 119.562 118.700 -0.006 0.000 2.462 53 N HA 0.343 5.083 4.740 -0.000 0.000 0.242 53 N C 0.292 175.799 175.510 -0.005 0.000 1.010 53 N CA -0.052 52.995 53.050 -0.005 0.000 0.939 53 N CB 1.343 39.829 38.487 -0.003 0.000 1.127 53 N HN 0.297 nan 8.380 nan 0.000 0.509 54 L N 0.750 121.969 121.223 -0.006 0.000 2.554 54 L HA 0.026 4.366 4.340 -0.000 0.000 0.226 54 L C 1.420 178.288 176.870 -0.004 0.000 1.137 54 L CA 0.484 55.320 54.840 -0.006 0.000 0.863 54 L CB 0.058 42.113 42.059 -0.008 0.000 0.985 54 L HN 0.352 nan 8.230 nan 0.000 0.451 55 S N -0.147 115.552 115.700 -0.003 0.000 2.603 55 S HA 0.011 4.481 4.470 -0.000 0.000 0.220 55 S C 1.473 176.073 174.600 -0.001 0.000 0.967 55 S CA 0.249 58.448 58.200 -0.002 0.000 0.920 55 S CB -0.117 63.082 63.200 -0.002 0.000 0.773 55 S HN 0.455 nan 8.310 nan 0.000 0.529 56 N N 1.236 119.936 118.700 -0.001 0.000 2.415 56 N HA 0.114 4.854 4.740 -0.000 0.000 0.176 56 N C 1.383 176.894 175.510 0.002 0.000 1.042 56 N CA 0.297 53.348 53.050 0.001 0.000 0.902 56 N CB -0.120 38.368 38.487 0.001 0.000 0.986 56 N HN 0.305 nan 8.380 nan 0.000 0.447 57 L N 1.499 122.723 121.223 0.001 0.000 2.313 57 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 57 L C 0.712 177.583 176.870 0.002 0.000 1.119 57 L CA 0.743 55.584 54.840 0.002 0.000 0.809 57 L CB -0.200 41.859 42.059 -0.000 0.000 0.933 57 L HN -0.127 nan 8.230 nan 0.000 0.449 58 K N 1.250 121.651 120.400 0.001 0.000 2.473 58 K HA 0.167 4.487 4.320 -0.000 0.000 0.277 58 K C -0.257 176.344 176.600 0.002 0.000 1.052 58 K CA 0.430 56.718 56.287 0.001 0.000 1.114 58 K CB 0.206 32.706 32.500 0.001 0.000 0.869 58 K HN 0.341 nan 8.250 nan 0.000 0.481 59 A N 5.999 128.821 122.820 0.002 0.000 2.312 59 A HA 0.483 4.803 4.320 -0.000 0.000 0.326 59 A C -2.177 175.408 177.584 0.002 0.000 1.172 59 A CA -1.492 50.547 52.037 0.003 0.000 0.821 59 A CB 0.313 19.315 19.000 0.004 0.000 1.166 59 A HN 0.744 nan 8.150 nan 0.000 0.493 60 P HA 0.232 nan 4.420 nan 0.000 0.268 60 P C -1.056 176.245 177.300 0.002 0.000 1.204 60 P CA -0.020 63.081 63.100 0.002 0.000 0.768 60 P CB 0.888 32.589 31.700 0.002 0.000 0.842 61 L N 2.697 123.921 121.223 0.002 0.000 2.594 61 L HA 0.339 4.678 4.340 -0.000 0.000 0.245 61 L C -0.590 176.281 176.870 0.001 0.000 1.460 61 L CA -0.660 54.181 54.840 0.002 0.000 0.865 61 L CB 0.093 42.153 42.059 0.001 0.000 1.131 61 L HN 0.153 nan 8.230 nan 0.000 0.506 62 D N 2.384 122.785 120.400 0.001 0.000 2.412 62 D HA 0.343 4.983 4.640 -0.000 0.000 0.257 62 D C -0.137 176.164 176.300 0.001 0.000 1.217 62 D CA 0.875 54.875 54.000 0.001 0.000 0.897 62 D CB 0.403 41.204 40.800 0.001 0.000 1.132 62 D HN 0.464 nan 8.370 nan 0.000 0.493 63 I N 0.000 120.571 120.570 0.001 0.000 2.984 63 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 63 I CA 0.000 61.301 61.300 0.001 0.000 1.566 63 I CB 0.000 38.001 38.000 0.001 0.000 1.214 63 I HN 0.000 nan 8.210 nan 0.000 0.494