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_K 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 3.897 124.398 120.500 0.001 0.000 2.204 5 R HA 0.688 5.028 4.340 -0.000 0.000 0.341 5 R C -1.166 175.135 176.300 0.001 0.000 1.035 5 R CA -0.639 55.461 56.100 0.001 0.000 0.887 5 R CB 1.299 31.600 30.300 0.000 0.000 1.114 5 R HN 0.372 nan 8.270 nan 0.000 0.473 6 V N 4.328 124.243 119.914 0.002 0.000 2.328 6 V HA 0.107 4.227 4.120 -0.000 0.000 0.278 6 V C 0.377 176.473 176.094 0.003 0.000 1.021 6 V CA -0.975 61.327 62.300 0.002 0.000 0.838 6 V CB 1.259 33.084 31.823 0.004 0.000 0.999 6 V HN 0.623 nan 8.190 nan 0.000 0.447 7 Q N 6.656 126.457 119.800 0.002 0.000 2.450 7 Q HA 0.005 4.345 4.340 -0.000 0.000 0.294 7 Q C -1.146 174.856 176.000 0.003 0.000 1.129 7 Q CA -0.736 55.068 55.803 0.002 0.000 0.970 7 Q CB 0.465 29.203 28.738 0.001 0.000 1.294 7 Q HN 0.445 nan 8.270 nan 0.000 0.453 8 P HA -0.209 nan 4.420 nan 0.000 0.215 8 P C 0.957 178.261 177.300 0.006 0.000 1.157 8 P CA 1.591 64.693 63.100 0.005 0.000 0.863 8 P CB 0.141 31.843 31.700 0.004 0.000 0.787 9 E N 0.953 121.156 120.200 0.005 0.000 2.150 9 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 9 E C 2.022 178.626 176.600 0.006 0.000 0.985 9 E CA 1.493 57.897 56.400 0.006 0.000 0.814 9 E CB -1.190 28.512 29.700 0.004 0.000 0.752 9 E HN 0.180 nan 8.360 nan 0.000 0.466 10 A N 1.227 124.050 122.820 0.004 0.000 1.897 10 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 10 A C 2.267 179.856 177.584 0.009 0.000 1.181 10 A CA 1.714 53.753 52.037 0.003 0.000 0.620 10 A CB -0.555 18.445 19.000 -0.000 0.000 0.821 10 A HN 0.287 nan 8.150 nan 0.000 0.443 11 Q N 0.199 120.005 119.800 0.011 0.000 2.124 11 Q HA -0.035 4.304 4.340 -0.000 0.000 0.202 11 Q C 1.950 177.964 176.000 0.023 0.000 0.977 11 Q CA 2.102 57.915 55.803 0.016 0.000 0.850 11 Q CB -0.657 28.089 28.738 0.013 0.000 0.901 11 Q HN 0.541 nan 8.270 nan 0.000 0.429 12 A N 0.433 123.264 122.820 0.019 0.000 1.902 12 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 12 A C 2.004 179.607 177.584 0.033 0.000 1.181 12 A CA 1.789 53.839 52.037 0.022 0.000 0.623 12 A CB -0.478 18.531 19.000 0.016 0.000 0.818 12 A HN 0.426 nan 8.150 nan 0.000 0.443 13 K N -0.535 119.882 120.400 0.030 0.000 2.063 13 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 13 K C 1.850 178.492 176.600 0.071 0.000 1.048 13 K CA 1.576 57.885 56.287 0.037 0.000 0.928 13 K CB -0.372 32.136 32.500 0.014 0.000 0.713 13 K HN 0.317 nan 8.250 nan 0.000 0.442 14 V N 1.725 121.678 119.914 0.066 0.000 2.270 14 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 14 V C 1.623 177.800 176.094 0.138 0.000 1.043 14 V CA 1.908 64.275 62.300 0.112 0.000 1.014 14 V CB -0.449 31.418 31.823 0.073 0.000 0.645 14 V HN 0.294 nan 8.190 nan 0.000 0.447 15 D N 0.168 120.615 120.400 0.078 0.000 2.133 15 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 15 D C 2.138 178.468 176.300 0.049 0.000 0.997 15 D CA 1.408 55.439 54.000 0.052 0.000 0.840 15 D CB -0.365 40.453 40.800 0.030 0.000 0.947 15 D HN 0.315 nan 8.370 nan 0.000 0.452 16 V N 0.723 120.677 119.914 0.067 0.000 2.295 16 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 16 V C 2.135 178.277 176.094 0.081 0.000 1.049 16 V CA 1.350 63.685 62.300 0.059 0.000 1.024 16 V CB -0.572 31.290 31.823 0.064 0.000 0.648 16 V HN 0.100 nan 8.190 nan 0.000 0.447 17 F N 1.696 121.640 119.950 -0.010 0.000 2.075 17 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 17 F C 2.616 178.408 175.800 -0.014 0.000 1.113 17 F CA 1.775 59.768 58.000 -0.012 0.000 1.218 17 F CB -0.474 38.520 39.000 -0.010 0.000 0.984 17 F HN -0.029 nan 8.300 nan 0.000 0.472 18 R N 0.336 120.746 120.500 -0.151 0.000 2.117 18 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 18 R C 2.087 178.251 176.300 -0.227 0.000 1.143 18 R CA 1.931 57.884 56.100 -0.245 0.000 0.968 18 R CB -0.657 29.619 30.300 -0.041 0.000 0.863 18 R HN 0.493 nan 8.270 nan 0.000 0.444 19 E N 0.500 120.616 120.200 -0.139 0.000 2.046 19 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 19 E C 1.585 178.101 176.600 -0.139 0.000 0.982 19 E CA 1.053 57.388 56.400 -0.108 0.000 0.800 19 E CB -0.033 29.632 29.700 -0.059 0.000 0.756 19 E HN 0.262 nan 8.360 nan 0.000 0.449 20 D N 0.938 121.247 120.400 -0.152 0.000 2.133 20 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 20 D C 1.913 178.085 176.300 -0.214 0.000 0.997 20 D CA 0.784 54.694 54.000 -0.150 0.000 0.840 20 D CB -0.278 40.452 40.800 -0.117 0.000 0.947 20 D HN 0.033 nan 8.370 nan 0.000 0.452 21 L N 0.335 121.342 121.223 -0.360 0.000 2.046 21 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 21 L C 2.460 179.194 176.870 -0.226 0.000 1.077 21 L CA 1.354 55.980 54.840 -0.356 0.000 0.747 21 L CB -0.603 41.115 42.059 -0.569 0.000 0.896 21 L HN 0.194 nan 8.230 nan 0.000 0.432 22 C N -1.347 117.837 119.300 -0.195 0.000 2.429 22 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 22 C C 2.752 177.670 174.990 -0.119 0.000 1.262 22 C CA 1.542 60.478 59.018 -0.136 0.000 1.733 22 C CB -0.950 26.724 27.740 -0.109 0.000 2.010 22 C HN 0.632 nan 8.230 nan 0.000 0.483 23 T N 0.649 115.134 114.554 -0.114 0.000 2.674 23 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 23 T C 1.851 176.487 174.700 -0.107 0.000 1.039 23 T CA 1.781 63.824 62.100 -0.095 0.000 1.150 23 T CB -0.285 68.534 68.868 -0.081 0.000 0.864 23 T HN 0.620 nan 8.240 nan 0.000 0.427 24 K N 0.383 120.709 120.400 -0.123 0.000 2.113 24 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 24 K C 2.463 178.964 176.600 -0.164 0.000 1.047 24 K CA 1.606 57.812 56.287 -0.136 0.000 0.928 24 K CB -0.305 32.111 32.500 -0.140 0.000 0.716 24 K HN 0.272 nan 8.250 nan 0.000 0.446 25 T N 1.027 115.484 114.554 -0.162 0.000 2.904 25 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 25 T C 1.449 176.041 174.700 -0.179 0.000 1.059 25 T CA 1.102 63.093 62.100 -0.182 0.000 1.137 25 T CB -0.052 68.726 68.868 -0.150 0.000 0.879 25 T HN 0.327 nan 8.240 nan 0.000 0.467 26 E N 1.303 121.423 120.200 -0.134 0.000 2.150 26 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 26 E C 2.114 178.645 176.600 -0.115 0.000 0.985 26 E CA 0.744 57.078 56.400 -0.110 0.000 0.814 26 E CB -0.062 29.591 29.700 -0.079 0.000 0.752 26 E HN 0.347 nan 8.360 nan 0.000 0.466 27 N N 0.649 119.280 118.700 -0.116 0.000 2.171 27 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 27 N C 1.709 177.147 175.510 -0.119 0.000 1.021 27 N CA 0.624 53.620 53.050 -0.089 0.000 0.854 27 N CB -0.249 38.197 38.487 -0.068 0.000 0.994 27 N HN 0.049 nan 8.380 nan 0.000 0.426 28 L N 1.341 122.418 121.223 -0.243 0.000 1.970 28 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 28 L C 2.218 178.749 176.870 -0.565 0.000 1.071 28 L CA 1.356 55.928 54.840 -0.446 0.000 0.751 28 L CB -1.027 40.625 42.059 -0.677 0.000 0.889 28 L HN 0.126 nan 8.230 nan 0.000 0.432 29 L N -1.467 119.460 121.223 -0.494 0.000 1.994 29 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 29 L C 2.403 179.207 176.870 -0.109 0.000 1.071 29 L CA 1.498 56.149 54.840 -0.315 0.000 0.745 29 L CB -1.429 40.511 42.059 -0.200 0.000 0.892 29 L HN 0.409 nan 8.230 nan 0.000 0.431 30 G N -1.777 106.974 108.800 -0.082 0.000 2.559 30 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 30 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 30 G C 1.549 176.454 174.900 0.008 0.000 1.126 30 G CA 1.127 46.211 45.100 -0.026 0.000 0.778 30 G HN 0.466 nan 8.290 nan 0.000 0.543 31 S N -2.513 113.204 115.700 0.028 0.000 3.640 31 S HA 0.042 4.512 4.470 -0.000 0.000 0.246 31 S C 1.634 176.317 174.600 0.138 0.000 1.133 31 S CA 0.508 58.750 58.200 0.071 0.000 0.882 31 S CB -0.681 62.554 63.200 0.058 0.000 1.015 31 S HN 0.130 nan 8.310 nan 0.000 0.469 32 Y N 1.862 122.187 120.300 0.042 0.000 2.097 32 Y HA -0.025 4.525 4.550 -0.000 0.000 0.282 32 Y C 1.895 177.961 175.900 0.277 0.000 1.152 32 Y CA 2.481 60.656 58.100 0.126 0.000 1.136 32 Y CB -0.421 38.110 38.460 0.117 0.000 0.975 32 Y HN 0.368 nan 8.280 nan 0.000 0.498 33 F N -0.050 120.035 119.950 0.224 0.000 2.069 33 F HA -0.124 4.403 4.527 0.000 0.000 0.298 33 F C -0.343 175.472 175.800 0.024 0.000 1.113 33 F CA 1.042 59.114 58.000 0.120 0.000 1.214 33 F CB -2.510 36.557 39.000 0.111 0.000 0.978 33 F HN 0.103 nan 8.300 nan 0.000 0.474 34 P HA -0.175 nan 4.420 nan 0.000 0.218 34 P C 1.701 179.026 177.300 0.041 0.000 1.149 34 P CA 1.776 64.936 63.100 0.101 0.000 0.817 34 P CB -0.123 31.625 31.700 0.081 0.000 0.785 35 K N 0.300 120.711 120.400 0.017 0.000 2.001 35 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 35 K C 1.840 178.385 176.600 -0.091 0.000 1.048 35 K CA 1.309 57.566 56.287 -0.051 0.000 0.932 35 K CB -0.242 32.200 32.500 -0.097 0.000 0.715 35 K HN -0.144 nan 8.250 nan 0.000 0.437 36 K N 0.981 121.293 120.400 -0.147 0.000 2.097 36 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 36 K C 2.169 178.728 176.600 -0.069 0.000 1.049 36 K CA 1.140 57.337 56.287 -0.150 0.000 0.933 36 K CB -0.301 32.083 32.500 -0.192 0.000 0.717 36 K HN 0.320 nan 8.250 nan 0.000 0.442 37 I N 0.775 121.320 120.570 -0.041 0.000 2.286 37 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 37 I C 2.147 178.258 176.117 -0.011 0.000 1.115 37 I CA 1.009 62.294 61.300 -0.024 0.000 1.392 37 I CB -0.105 37.892 38.000 -0.006 0.000 1.065 37 I HN 0.018 nan 8.210 nan 0.000 0.418 38 S N 0.065 115.759 115.700 -0.011 0.000 2.371 38 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 38 S C 1.808 176.408 174.600 -0.001 0.000 1.029 38 S CA 0.962 59.159 58.200 -0.004 0.000 0.978 38 S CB -0.153 63.043 63.200 -0.006 0.000 0.833 38 S HN 0.445 nan 8.310 nan 0.000 0.466 39 E N 1.307 121.498 120.200 -0.016 0.000 2.038 39 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 39 E C 2.046 178.675 176.600 0.047 0.000 1.000 39 E CA 1.145 57.541 56.400 -0.008 0.000 0.803 39 E CB -0.418 29.255 29.700 -0.045 0.000 0.750 39 E HN 0.387 nan 8.360 nan 0.000 0.448 40 L N 1.126 122.382 121.223 0.055 0.000 2.083 40 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 40 L C 2.363 179.290 176.870 0.095 0.000 1.083 40 L CA 1.042 55.954 54.840 0.119 0.000 0.752 40 L CB -0.375 41.722 42.059 0.063 0.000 0.899 40 L HN 0.095 nan 8.230 nan 0.000 0.433 41 D N 0.060 120.486 120.400 0.044 0.000 2.178 41 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 41 D C 2.118 178.445 176.300 0.044 0.000 0.980 41 D CA 1.324 55.340 54.000 0.026 0.000 0.842 41 D CB 0.204 41.011 40.800 0.011 0.000 0.948 41 D HN 0.285 nan 8.370 nan 0.000 0.472 42 A N -0.122 122.738 122.820 0.066 0.000 1.897 42 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 42 A C 2.098 179.771 177.584 0.149 0.000 1.181 42 A CA 0.742 52.825 52.037 0.076 0.000 0.620 42 A CB -1.003 18.030 19.000 0.055 0.000 0.821 42 A HN 0.316 nan 8.150 nan 0.000 0.443 43 F N 1.014 120.953 119.950 -0.019 0.000 2.120 43 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 43 F C 1.870 177.661 175.800 -0.014 0.000 1.095 43 F CA 1.407 59.398 58.000 -0.016 0.000 1.249 43 F CB -0.808 38.181 39.000 -0.019 0.000 0.995 43 F HN 0.153 nan 8.300 nan 0.000 0.480 44 L N -0.120 121.109 121.223 0.010 0.000 2.093 44 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 44 L C 2.212 179.054 176.870 -0.046 0.000 1.085 44 L CA 1.352 56.119 54.840 -0.121 0.000 0.755 44 L CB -0.553 41.448 42.059 -0.097 0.000 0.904 44 L HN 0.009 nan 8.230 nan 0.000 0.435 45 K N -0.177 120.230 120.400 0.011 0.000 2.525 45 K HA -0.006 4.314 4.320 -0.000 0.000 0.192 45 K C 0.491 177.110 176.600 0.031 0.000 1.029 45 K CA 0.072 56.367 56.287 0.014 0.000 1.029 45 K CB 0.054 32.565 32.500 0.017 0.000 0.814 45 K HN 0.308 nan 8.250 nan 0.000 0.503 46 E N 0.806 121.045 120.200 0.064 0.000 2.373 46 E HA 0.025 4.375 4.350 -0.000 0.000 0.263 46 E C -1.954 174.679 176.600 0.055 0.000 1.073 46 E CA -2.255 54.197 56.400 0.087 0.000 0.894 46 E CB 1.061 30.877 29.700 0.194 0.000 1.008 46 E HN -0.187 nan 8.360 nan 0.000 0.420 47 P HA -0.195 nan 4.420 nan 0.000 0.216 47 P C 0.642 177.963 177.300 0.034 0.000 1.150 47 P CA 1.642 64.761 63.100 0.032 0.000 0.837 47 P CB 0.168 31.887 31.700 0.031 0.000 0.786 48 A N -0.424 122.435 122.820 0.065 0.000 1.883 48 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 48 A C 1.868 179.468 177.584 0.028 0.000 1.186 48 A CA 1.461 53.541 52.037 0.071 0.000 0.624 48 A CB -1.594 17.496 19.000 0.149 0.000 0.822 48 A HN 0.160 nan 8.150 nan 0.000 0.444 49 L N -0.081 121.138 121.223 -0.008 0.000 2.688 49 L HA 0.167 4.507 4.340 -0.000 0.000 0.234 49 L C -0.520 176.308 176.870 -0.071 0.000 1.192 49 L CA -0.090 54.687 54.840 -0.104 0.000 0.984 49 L CB -0.269 41.628 42.059 -0.271 0.000 1.232 49 L HN 0.299 nan 8.230 nan 0.000 0.465 50 N N 1.136 119.818 118.700 -0.031 0.000 2.710 50 N HA 0.217 4.957 4.740 -0.000 0.000 0.244 50 N C -0.931 174.572 175.510 -0.012 0.000 1.321 50 N CA -0.093 52.942 53.050 -0.024 0.000 0.758 50 N CB 1.287 39.765 38.487 -0.016 0.000 1.284 50 N HN 0.197 nan 8.380 nan 0.000 0.530 51 E N 0.606 120.797 120.200 -0.015 0.000 2.155 51 E HA 0.445 4.795 4.350 -0.000 0.000 0.264 51 E C 0.385 176.979 176.600 -0.011 0.000 0.886 51 E CA -0.500 55.895 56.400 -0.009 0.000 0.752 51 E CB 2.032 31.729 29.700 -0.005 0.000 1.133 51 E HN 0.432 nan 8.360 nan 0.000 0.414 52 A N 4.063 126.878 122.820 -0.008 0.000 1.872 52 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 52 A C 0.969 178.549 177.584 -0.007 0.000 1.187 52 A CA 0.888 52.920 52.037 -0.008 0.000 0.614 52 A CB 0.030 19.026 19.000 -0.006 0.000 0.826 52 A HN 0.463 nan 8.150 nan 0.000 0.442 53 N N 0.912 119.609 118.700 -0.005 0.000 2.437 53 N HA 0.330 5.070 4.740 -0.000 0.000 0.243 53 N C 0.285 175.792 175.510 -0.004 0.000 1.041 53 N CA -0.042 53.005 53.050 -0.004 0.000 0.940 53 N CB 1.298 39.784 38.487 -0.002 0.000 1.133 53 N HN 0.305 nan 8.380 nan 0.000 0.506 54 L N 0.663 121.883 121.223 -0.005 0.000 2.554 54 L HA 0.029 4.369 4.340 -0.000 0.000 0.226 54 L C 1.369 178.237 176.870 -0.003 0.000 1.137 54 L CA 0.506 55.343 54.840 -0.005 0.000 0.863 54 L CB 0.069 42.124 42.059 -0.007 0.000 0.985 54 L HN 0.340 nan 8.230 nan 0.000 0.451 55 S N -0.175 115.523 115.700 -0.003 0.000 2.603 55 S HA 0.039 4.509 4.470 -0.000 0.000 0.220 55 S C 1.427 176.027 174.600 -0.000 0.000 0.967 55 S CA 0.112 58.311 58.200 -0.001 0.000 0.920 55 S CB -0.114 63.085 63.200 -0.002 0.000 0.773 55 S HN 0.440 nan 8.310 nan 0.000 0.529 56 N N 1.152 119.852 118.700 -0.000 0.000 2.405 56 N HA 0.122 4.862 4.740 -0.000 0.000 0.175 56 N C 1.348 176.860 175.510 0.002 0.000 1.051 56 N CA 0.280 53.330 53.050 0.001 0.000 0.899 56 N CB -0.078 38.410 38.487 0.002 0.000 1.000 56 N HN 0.307 nan 8.380 nan 0.000 0.451 57 L N 1.486 122.710 121.223 0.002 0.000 2.395 57 L HA 0.102 4.442 4.340 -0.000 0.000 0.218 57 L C 0.691 177.563 176.870 0.003 0.000 1.130 57 L CA 0.721 55.562 54.840 0.003 0.000 0.826 57 L CB -0.186 41.873 42.059 0.000 0.000 0.941 57 L HN -0.132 nan 8.230 nan 0.000 0.451 58 K N 1.255 121.656 120.400 0.002 0.000 2.466 58 K HA 0.182 4.502 4.320 -0.000 0.000 0.278 58 K C -0.241 176.361 176.600 0.002 0.000 1.048 58 K CA 0.423 56.711 56.287 0.001 0.000 1.088 58 K CB 0.216 32.716 32.500 0.001 0.000 0.884 58 K HN 0.339 nan 8.250 nan 0.000 0.478 59 A N 5.958 128.779 122.820 0.003 0.000 2.312 59 A HA 0.500 4.820 4.320 -0.000 0.000 0.328 59 A C -2.155 175.431 177.584 0.003 0.000 1.158 59 A CA -1.476 50.562 52.037 0.003 0.000 0.821 59 A CB 0.280 19.283 19.000 0.004 0.000 1.170 59 A HN 0.752 nan 8.150 nan 0.000 0.490 60 P HA 0.301 nan 4.420 nan 0.000 0.269 60 P C -1.344 175.958 177.300 0.002 0.000 1.209 60 P CA -0.070 63.031 63.100 0.002 0.000 0.776 60 P CB 0.852 32.554 31.700 0.002 0.000 0.876 61 L N 2.683 123.907 121.223 0.002 0.000 2.490 61 L HA 0.280 4.620 4.340 -0.000 0.000 0.256 61 L C -0.862 176.009 176.870 0.001 0.000 1.089 61 L CA -0.448 54.393 54.840 0.002 0.000 0.916 61 L CB 0.796 42.856 42.059 0.001 0.000 1.188 61 L HN 0.258 nan 8.230 nan 0.000 0.476 62 D N 4.015 124.416 120.400 0.001 0.000 2.339 62 D HA 0.471 5.111 4.640 -0.000 0.000 0.241 62 D C -0.309 175.991 176.300 0.001 0.000 1.183 62 D CA 0.264 54.265 54.000 0.001 0.000 0.859 62 D CB 0.548 41.349 40.800 0.001 0.000 1.067 62 D HN 0.397 nan 8.370 nan 0.000 0.484 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