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_I 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 3.820 124.320 120.500 0.001 0.000 2.215 5 R HA 0.694 5.034 4.340 -0.000 0.000 0.337 5 R C -1.171 175.130 176.300 0.001 0.000 1.010 5 R CA -0.641 55.460 56.100 0.001 0.000 0.871 5 R CB 1.357 31.657 30.300 0.000 0.000 1.134 5 R HN 0.375 nan 8.270 nan 0.000 0.477 6 V N 4.829 124.744 119.914 0.002 0.000 2.311 6 V HA 0.099 4.219 4.120 -0.000 0.000 0.275 6 V C 0.264 176.359 176.094 0.002 0.000 1.022 6 V CA -0.960 61.341 62.300 0.002 0.000 0.830 6 V CB 1.029 32.855 31.823 0.004 0.000 1.012 6 V HN 0.739 nan 8.190 nan 0.000 0.452 7 Q N 7.155 126.955 119.800 0.001 0.000 2.539 7 Q HA 0.050 4.390 4.340 -0.000 0.000 0.268 7 Q C -1.345 174.657 176.000 0.003 0.000 1.109 7 Q CA -0.770 55.034 55.803 0.002 0.000 0.968 7 Q CB 0.102 28.840 28.738 0.000 0.000 1.309 7 Q HN 0.412 nan 8.270 nan 0.000 0.497 8 P HA -0.216 nan 4.420 nan 0.000 0.216 8 P C 0.368 177.671 177.300 0.005 0.000 1.153 8 P CA 1.561 64.664 63.100 0.004 0.000 0.848 8 P CB 0.182 31.884 31.700 0.003 0.000 0.787 9 E N 0.057 120.260 120.200 0.004 0.000 2.152 9 E HA -0.052 4.297 4.350 -0.000 0.000 0.192 9 E C 2.251 178.854 176.600 0.006 0.000 0.983 9 E CA 0.987 57.389 56.400 0.005 0.000 0.818 9 E CB -0.407 29.295 29.700 0.003 0.000 0.758 9 E HN 0.210 nan 8.360 nan 0.000 0.467 10 A N 1.416 124.239 122.820 0.004 0.000 1.897 10 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 10 A C 2.192 179.781 177.584 0.008 0.000 1.181 10 A CA 1.464 53.503 52.037 0.003 0.000 0.620 10 A CB -0.386 18.614 19.000 -0.001 0.000 0.821 10 A HN 0.101 nan 8.150 nan 0.000 0.443 11 Q N 0.259 120.065 119.800 0.010 0.000 2.135 11 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 11 Q C 1.968 177.981 176.000 0.023 0.000 0.981 11 Q CA 2.213 58.026 55.803 0.016 0.000 0.856 11 Q CB -0.681 28.064 28.738 0.013 0.000 0.902 11 Q HN 0.548 nan 8.270 nan 0.000 0.425 12 A N 0.463 123.294 122.820 0.019 0.000 1.908 12 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 12 A C 2.024 179.627 177.584 0.032 0.000 1.181 12 A CA 1.879 53.929 52.037 0.022 0.000 0.627 12 A CB -0.530 18.479 19.000 0.016 0.000 0.818 12 A HN 0.439 nan 8.150 nan 0.000 0.445 13 K N -0.562 119.855 120.400 0.028 0.000 2.044 13 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 13 K C 1.857 178.497 176.600 0.067 0.000 1.049 13 K CA 1.677 57.985 56.287 0.035 0.000 0.927 13 K CB -0.412 32.095 32.500 0.011 0.000 0.713 13 K HN 0.325 nan 8.250 nan 0.000 0.443 14 V N 1.705 121.657 119.914 0.064 0.000 2.307 14 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 14 V C 1.622 177.798 176.094 0.136 0.000 1.045 14 V CA 1.909 64.274 62.300 0.108 0.000 1.024 14 V CB -0.460 31.406 31.823 0.071 0.000 0.651 14 V HN 0.292 nan 8.190 nan 0.000 0.449 15 D N 0.195 120.641 120.400 0.077 0.000 2.133 15 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 15 D C 2.152 178.481 176.300 0.050 0.000 0.997 15 D CA 1.362 55.394 54.000 0.053 0.000 0.840 15 D CB -0.375 40.444 40.800 0.030 0.000 0.947 15 D HN 0.314 nan 8.370 nan 0.000 0.452 16 V N 0.771 120.725 119.914 0.067 0.000 2.295 16 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 16 V C 2.165 178.309 176.094 0.083 0.000 1.049 16 V CA 1.390 63.726 62.300 0.061 0.000 1.024 16 V CB -0.598 31.265 31.823 0.066 0.000 0.648 16 V HN 0.104 nan 8.190 nan 0.000 0.447 17 F N 1.560 121.504 119.950 -0.010 0.000 2.126 17 F HA -0.195 4.332 4.527 0.000 0.000 0.299 17 F C 2.551 178.343 175.800 -0.014 0.000 1.096 17 F CA 1.779 59.772 58.000 -0.011 0.000 1.255 17 F CB -0.352 38.642 39.000 -0.010 0.000 0.997 17 F HN -0.001 nan 8.300 nan 0.000 0.479 18 R N 0.208 120.627 120.500 -0.134 0.000 2.115 18 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 18 R C 2.104 178.284 176.300 -0.199 0.000 1.111 18 R CA 1.598 57.559 56.100 -0.233 0.000 0.976 18 R CB -0.502 29.762 30.300 -0.059 0.000 0.870 18 R HN 0.447 nan 8.270 nan 0.000 0.445 19 E N 0.760 120.891 120.200 -0.115 0.000 2.028 19 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 19 E C 1.526 178.053 176.600 -0.121 0.000 0.988 19 E CA 1.198 57.544 56.400 -0.092 0.000 0.799 19 E CB -0.048 29.624 29.700 -0.048 0.000 0.755 19 E HN 0.247 nan 8.360 nan 0.000 0.447 20 D N 0.872 121.196 120.400 -0.127 0.000 2.116 20 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 20 D C 1.923 178.111 176.300 -0.186 0.000 0.998 20 D CA 0.777 54.702 54.000 -0.124 0.000 0.836 20 D CB -0.308 40.440 40.800 -0.086 0.000 0.951 20 D HN 0.025 nan 8.370 nan 0.000 0.449 21 L N 0.347 121.379 121.223 -0.318 0.000 2.046 21 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 21 L C 2.481 179.221 176.870 -0.217 0.000 1.077 21 L CA 1.370 56.009 54.840 -0.334 0.000 0.747 21 L CB -0.616 41.113 42.059 -0.551 0.000 0.896 21 L HN 0.196 nan 8.230 nan 0.000 0.432 22 C N -1.405 117.785 119.300 -0.183 0.000 2.446 22 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 22 C C 2.763 177.684 174.990 -0.115 0.000 1.275 22 C CA 1.509 60.448 59.018 -0.131 0.000 1.727 22 C CB -0.929 26.749 27.740 -0.104 0.000 2.010 22 C HN 0.629 nan 8.230 nan 0.000 0.486 23 T N 0.654 115.143 114.554 -0.108 0.000 2.643 23 T HA -0.172 4.178 4.350 -0.000 0.000 0.264 23 T C 1.850 176.488 174.700 -0.104 0.000 1.045 23 T CA 1.792 63.838 62.100 -0.090 0.000 1.155 23 T CB -0.293 68.530 68.868 -0.075 0.000 0.863 23 T HN 0.614 nan 8.240 nan 0.000 0.420 24 K N 0.346 120.674 120.400 -0.119 0.000 2.113 24 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 24 K C 2.480 178.983 176.600 -0.163 0.000 1.047 24 K CA 1.660 57.866 56.287 -0.134 0.000 0.928 24 K CB -0.328 32.089 32.500 -0.138 0.000 0.716 24 K HN 0.273 nan 8.250 nan 0.000 0.446 25 T N 1.018 115.476 114.554 -0.161 0.000 2.857 25 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 25 T C 1.458 176.050 174.700 -0.179 0.000 1.048 25 T CA 1.147 63.138 62.100 -0.182 0.000 1.139 25 T CB -0.073 68.706 68.868 -0.150 0.000 0.874 25 T HN 0.333 nan 8.240 nan 0.000 0.455 26 E N 1.334 121.454 120.200 -0.133 0.000 2.110 26 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 26 E C 2.140 178.669 176.600 -0.118 0.000 0.988 26 E CA 0.831 57.164 56.400 -0.111 0.000 0.804 26 E CB -0.092 29.561 29.700 -0.079 0.000 0.745 26 E HN 0.356 nan 8.360 nan 0.000 0.458 27 N N 0.653 119.281 118.700 -0.119 0.000 2.142 27 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 27 N C 1.718 177.153 175.510 -0.125 0.000 1.023 27 N CA 0.653 53.648 53.050 -0.093 0.000 0.852 27 N CB -0.266 38.178 38.487 -0.071 0.000 0.998 27 N HN 0.050 nan 8.380 nan 0.000 0.424 28 L N 1.288 122.360 121.223 -0.252 0.000 1.970 28 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 28 L C 2.220 178.744 176.870 -0.577 0.000 1.071 28 L CA 1.342 55.903 54.840 -0.465 0.000 0.751 28 L CB -1.017 40.622 42.059 -0.700 0.000 0.889 28 L HN 0.129 nan 8.230 nan 0.000 0.432 29 L N -1.494 119.432 121.223 -0.495 0.000 1.994 29 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 29 L C 2.391 179.194 176.870 -0.111 0.000 1.071 29 L CA 1.464 56.115 54.840 -0.314 0.000 0.745 29 L CB -1.383 40.556 42.059 -0.200 0.000 0.892 29 L HN 0.401 nan 8.230 nan 0.000 0.431 30 G N -1.794 106.955 108.800 -0.085 0.000 2.559 30 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 30 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 30 G C 1.532 176.435 174.900 0.004 0.000 1.126 30 G CA 1.106 46.189 45.100 -0.029 0.000 0.778 30 G HN 0.459 nan 8.290 nan 0.000 0.543 31 S N -2.446 113.267 115.700 0.022 0.000 3.916 31 S HA 0.038 4.508 4.470 -0.000 0.000 0.231 31 S C 1.636 176.318 174.600 0.136 0.000 1.161 31 S CA 0.506 58.746 58.200 0.067 0.000 0.938 31 S CB -0.700 62.533 63.200 0.055 0.000 1.170 31 S HN 0.132 nan 8.310 nan 0.000 0.508 32 Y N 1.822 122.141 120.300 0.032 0.000 2.128 32 Y HA -0.013 4.537 4.550 -0.000 0.000 0.284 32 Y C 1.888 177.952 175.900 0.273 0.000 1.154 32 Y CA 2.437 60.608 58.100 0.118 0.000 1.149 32 Y CB -0.375 38.147 38.460 0.103 0.000 0.976 32 Y HN 0.373 nan 8.280 nan 0.000 0.505 33 F N -0.012 120.081 119.950 0.239 0.000 2.102 33 F HA -0.102 4.425 4.527 0.000 0.000 0.298 33 F C -0.380 175.438 175.800 0.029 0.000 1.105 33 F CA 0.875 58.954 58.000 0.130 0.000 1.239 33 F CB -2.508 36.561 39.000 0.115 0.000 0.991 33 F HN 0.107 nan 8.300 nan 0.000 0.474 34 P HA -0.169 nan 4.420 nan 0.000 0.218 34 P C 1.705 179.031 177.300 0.043 0.000 1.149 34 P CA 1.730 64.893 63.100 0.105 0.000 0.817 34 P CB -0.121 31.628 31.700 0.082 0.000 0.785 35 K N 0.323 120.734 120.400 0.018 0.000 2.007 35 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 35 K C 1.820 178.366 176.600 -0.090 0.000 1.047 35 K CA 1.295 57.552 56.287 -0.050 0.000 0.937 35 K CB -0.234 32.209 32.500 -0.096 0.000 0.718 35 K HN -0.144 nan 8.250 nan 0.000 0.438 36 K N 0.990 121.305 120.400 -0.142 0.000 2.097 36 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 36 K C 2.168 178.729 176.600 -0.064 0.000 1.049 36 K CA 1.130 57.331 56.287 -0.144 0.000 0.933 36 K CB -0.299 32.094 32.500 -0.179 0.000 0.717 36 K HN 0.317 nan 8.250 nan 0.000 0.442 37 I N 0.795 121.344 120.570 -0.035 0.000 2.286 37 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 37 I C 2.133 178.245 176.117 -0.008 0.000 1.115 37 I CA 1.009 62.298 61.300 -0.019 0.000 1.392 37 I CB -0.106 37.893 38.000 -0.001 0.000 1.065 37 I HN 0.014 nan 8.210 nan 0.000 0.418 38 S N 0.026 115.720 115.700 -0.009 0.000 2.377 38 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 38 S C 1.819 176.420 174.600 0.001 0.000 1.030 38 S CA 0.929 59.127 58.200 -0.003 0.000 0.970 38 S CB -0.134 63.063 63.200 -0.005 0.000 0.830 38 S HN 0.445 nan 8.310 nan 0.000 0.473 39 E N 1.257 121.449 120.200 -0.014 0.000 2.031 39 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 39 E C 2.027 178.656 176.600 0.049 0.000 0.994 39 E CA 1.070 57.467 56.400 -0.006 0.000 0.800 39 E CB -0.364 29.310 29.700 -0.044 0.000 0.752 39 E HN 0.387 nan 8.360 nan 0.000 0.447 40 L N 1.104 122.362 121.223 0.057 0.000 2.083 40 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 40 L C 2.359 179.288 176.870 0.100 0.000 1.083 40 L CA 0.988 55.901 54.840 0.122 0.000 0.752 40 L CB -0.353 41.746 42.059 0.067 0.000 0.899 40 L HN 0.094 nan 8.230 nan 0.000 0.433 41 D N 0.137 120.565 120.400 0.048 0.000 2.182 41 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 41 D C 2.117 178.446 176.300 0.048 0.000 0.986 41 D CA 1.368 55.386 54.000 0.029 0.000 0.847 41 D CB 0.204 41.012 40.800 0.014 0.000 0.942 41 D HN 0.285 nan 8.370 nan 0.000 0.467 42 A N -0.133 122.729 122.820 0.070 0.000 1.897 42 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 42 A C 2.106 179.785 177.584 0.157 0.000 1.181 42 A CA 0.801 52.887 52.037 0.081 0.000 0.620 42 A CB -1.010 18.023 19.000 0.057 0.000 0.821 42 A HN 0.325 nan 8.150 nan 0.000 0.443 43 F N 0.992 120.931 119.950 -0.018 0.000 2.120 43 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 43 F C 1.861 177.653 175.800 -0.014 0.000 1.095 43 F CA 1.367 59.357 58.000 -0.016 0.000 1.249 43 F CB -0.809 38.180 39.000 -0.018 0.000 0.995 43 F HN 0.153 nan 8.300 nan 0.000 0.480 44 L N -0.018 121.222 121.223 0.028 0.000 2.056 44 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 44 L C 2.288 179.134 176.870 -0.040 0.000 1.078 44 L CA 1.457 56.229 54.840 -0.114 0.000 0.749 44 L CB -0.587 41.418 42.059 -0.091 0.000 0.901 44 L HN 0.002 nan 8.230 nan 0.000 0.433 45 K N -0.147 120.262 120.400 0.016 0.000 2.555 45 K HA -0.041 4.279 4.320 -0.000 0.000 0.193 45 K C 0.525 177.147 176.600 0.036 0.000 1.032 45 K CA 0.142 56.439 56.287 0.018 0.000 1.004 45 K CB -0.015 32.497 32.500 0.020 0.000 0.804 45 K HN 0.323 nan 8.250 nan 0.000 0.496 46 E N 0.719 120.964 120.200 0.074 0.000 2.373 46 E HA 0.019 4.369 4.350 -0.000 0.000 0.263 46 E C -1.945 174.693 176.600 0.063 0.000 1.073 46 E CA -2.211 54.247 56.400 0.097 0.000 0.894 46 E CB 1.038 30.862 29.700 0.206 0.000 1.008 46 E HN -0.186 nan 8.360 nan 0.000 0.420 47 P HA -0.197 nan 4.420 nan 0.000 0.216 47 P C 0.631 177.954 177.300 0.039 0.000 1.150 47 P CA 1.630 64.751 63.100 0.035 0.000 0.837 47 P CB 0.171 31.891 31.700 0.033 0.000 0.786 48 A N -0.432 122.431 122.820 0.072 0.000 1.883 48 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 48 A C 1.878 179.483 177.584 0.036 0.000 1.186 48 A CA 1.447 53.532 52.037 0.079 0.000 0.624 48 A CB -1.586 17.509 19.000 0.158 0.000 0.822 48 A HN 0.159 nan 8.150 nan 0.000 0.444 49 L N -0.075 121.149 121.223 0.003 0.000 2.688 49 L HA 0.157 4.497 4.340 -0.000 0.000 0.234 49 L C -0.482 176.348 176.870 -0.068 0.000 1.192 49 L CA -0.076 54.705 54.840 -0.098 0.000 0.984 49 L CB -0.274 41.623 42.059 -0.271 0.000 1.232 49 L HN 0.300 nan 8.230 nan 0.000 0.465 50 N N 1.151 119.835 118.700 -0.027 0.000 2.710 50 N HA 0.226 4.966 4.740 -0.000 0.000 0.244 50 N C -0.914 174.589 175.510 -0.011 0.000 1.321 50 N CA -0.084 52.953 53.050 -0.022 0.000 0.758 50 N CB 1.302 39.781 38.487 -0.013 0.000 1.284 50 N HN 0.202 nan 8.380 nan 0.000 0.530 51 E N 0.554 120.746 120.200 -0.014 0.000 2.165 51 E HA 0.453 4.803 4.350 -0.000 0.000 0.266 51 E C 0.352 176.946 176.600 -0.010 0.000 0.889 51 E CA -0.512 55.883 56.400 -0.008 0.000 0.756 51 E CB 2.081 31.779 29.700 -0.004 0.000 1.131 51 E HN 0.426 nan 8.360 nan 0.000 0.411 52 A N 4.025 126.840 122.820 -0.007 0.000 1.872 52 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 52 A C 0.942 178.522 177.584 -0.007 0.000 1.187 52 A CA 0.839 52.872 52.037 -0.007 0.000 0.614 52 A CB 0.046 19.042 19.000 -0.006 0.000 0.826 52 A HN 0.465 nan 8.150 nan 0.000 0.442 53 N N 0.863 119.560 118.700 -0.004 0.000 2.437 53 N HA 0.343 5.083 4.740 -0.000 0.000 0.243 53 N C 0.285 175.793 175.510 -0.004 0.000 1.041 53 N CA -0.043 53.005 53.050 -0.004 0.000 0.940 53 N CB 1.356 39.842 38.487 -0.002 0.000 1.133 53 N HN 0.298 nan 8.380 nan 0.000 0.506 54 L N 0.733 121.953 121.223 -0.005 0.000 2.554 54 L HA 0.033 4.373 4.340 -0.000 0.000 0.226 54 L C 1.409 178.278 176.870 -0.003 0.000 1.137 54 L CA 0.479 55.316 54.840 -0.005 0.000 0.863 54 L CB 0.082 42.137 42.059 -0.007 0.000 0.985 54 L HN 0.350 nan 8.230 nan 0.000 0.451 55 S N -0.054 115.645 115.700 -0.002 0.000 2.607 55 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 55 S C 1.430 176.030 174.600 -0.000 0.000 0.969 55 S CA 0.268 58.467 58.200 -0.001 0.000 0.927 55 S CB -0.134 63.065 63.200 -0.002 0.000 0.772 55 S HN 0.449 nan 8.310 nan 0.000 0.533 56 N N 1.086 119.786 118.700 0.000 0.000 2.405 56 N HA 0.136 4.876 4.740 -0.000 0.000 0.175 56 N C 1.348 176.859 175.510 0.003 0.000 1.051 56 N CA 0.247 53.298 53.050 0.001 0.000 0.899 56 N CB -0.093 38.395 38.487 0.002 0.000 1.000 56 N HN 0.299 nan 8.380 nan 0.000 0.451 57 L N 1.523 122.747 121.223 0.002 0.000 2.313 57 L HA 0.099 4.439 4.340 -0.000 0.000 0.214 57 L C 0.713 177.584 176.870 0.003 0.000 1.119 57 L CA 0.750 55.591 54.840 0.002 0.000 0.809 57 L CB -0.194 41.865 42.059 0.000 0.000 0.933 57 L HN -0.124 nan 8.230 nan 0.000 0.449 58 K N 1.215 121.616 120.400 0.002 0.000 2.466 58 K HA 0.186 4.506 4.320 -0.000 0.000 0.278 58 K C -0.274 176.328 176.600 0.002 0.000 1.048 58 K CA 0.438 56.726 56.287 0.002 0.000 1.088 58 K CB 0.236 32.737 32.500 0.001 0.000 0.884 58 K HN 0.331 nan 8.250 nan 0.000 0.478 59 A N 5.977 128.799 122.820 0.003 0.000 2.312 59 A HA 0.495 4.815 4.320 -0.000 0.000 0.326 59 A C -2.166 175.420 177.584 0.003 0.000 1.172 59 A CA -1.488 50.550 52.037 0.003 0.000 0.821 59 A CB 0.306 19.308 19.000 0.004 0.000 1.166 59 A HN 0.757 nan 8.150 nan 0.000 0.493 60 P HA 0.314 nan 4.420 nan 0.000 0.268 60 P C -1.218 176.083 177.300 0.002 0.000 1.205 60 P CA -0.037 63.065 63.100 0.002 0.000 0.771 60 P CB 0.927 32.628 31.700 0.002 0.000 0.858 61 L N 2.276 123.500 121.223 0.002 0.000 2.492 61 L HA 0.347 4.687 4.340 -0.000 0.000 0.259 61 L C -1.086 175.784 176.870 0.001 0.000 1.229 61 L CA -0.509 54.332 54.840 0.002 0.000 0.903 61 L CB 0.780 42.840 42.059 0.001 0.000 1.114 61 L HN 0.159 nan 8.230 nan 0.000 0.494 62 D N 3.713 124.114 120.400 0.002 0.000 2.325 62 D HA 0.537 5.177 4.640 -0.000 0.000 0.251 62 D C -0.284 176.016 176.300 0.001 0.000 1.196 62 D CA 0.414 54.415 54.000 0.001 0.000 0.866 62 D CB 0.633 41.434 40.800 0.001 0.000 1.101 62 D HN 0.520 nan 8.370 nan 0.000 0.476 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