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 2o01_1_E DATA FIRST_RESID 30 DATA SEQUENCE PKRGSKVKIL RRESYWFKNV GSVVAVDQDP KTRYPVVVRF AKVNYANIST DATA SEQUENCE NNYALDEVEE VA 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.297 177.300 -0.006 0.000 1.155 30 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 30 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 31 K N 2.099 122.494 120.400 -0.009 0.000 2.262 31 K HA 0.294 4.612 4.320 -0.002 0.000 0.288 31 K C 1.032 177.627 176.600 -0.009 0.000 1.090 31 K CA 0.063 56.343 56.287 -0.012 0.000 0.918 31 K CB 2.137 34.626 32.500 -0.019 0.000 1.139 31 K HN 0.221 nan 8.250 nan 0.000 0.462 32 R N 2.001 122.498 120.500 -0.005 0.000 2.090 32 R HA 0.037 4.376 4.340 -0.002 0.000 0.219 32 R C 0.921 177.221 176.300 -0.000 0.000 1.100 32 R CA 1.539 57.639 56.100 -0.000 0.000 0.991 32 R CB 0.189 30.490 30.300 0.002 0.000 0.893 32 R HN 0.613 nan 8.270 nan 0.000 0.443 33 G N 0.217 109.015 108.800 -0.003 0.000 5.432 33 G HA2 0.097 4.056 3.960 -0.002 0.000 0.221 33 G HA3 0.097 4.056 3.960 -0.002 0.000 0.221 33 G C -0.706 174.192 174.900 -0.002 0.000 0.809 33 G CA 0.091 45.190 45.100 -0.001 0.000 0.700 33 G HN 0.363 nan 8.290 nan 0.000 0.367 34 S N 0.530 116.224 115.700 -0.010 0.000 2.608 34 S HA 0.241 4.710 4.470 -0.002 0.000 0.261 34 S C 1.039 175.632 174.600 -0.012 0.000 1.314 34 S CA -0.234 57.960 58.200 -0.010 0.000 0.992 34 S CB 0.353 63.543 63.200 -0.017 0.000 0.935 34 S HN 0.343 nan 8.310 nan 0.000 0.564 35 K N 1.638 122.036 120.400 -0.002 0.000 2.210 35 K HA -0.003 4.315 4.320 -0.002 0.000 0.202 35 K C 0.226 176.787 176.600 -0.064 0.000 0.990 35 K CA 0.017 56.293 56.287 -0.019 0.000 1.322 35 K CB -1.696 30.797 32.500 -0.012 0.000 0.955 35 K HN 0.457 nan 8.250 nan 0.000 0.258 36 V N -1.838 118.022 119.914 -0.089 0.000 2.815 36 V HA 0.443 4.562 4.120 -0.002 0.000 0.314 36 V C -0.030 175.954 176.094 -0.183 0.000 1.064 36 V CA -1.258 60.972 62.300 -0.116 0.000 0.952 36 V CB 1.973 33.742 31.823 -0.090 0.000 1.020 36 V HN 0.400 nan 8.190 nan 0.000 0.439 37 K N 1.868 122.159 120.400 -0.182 0.000 2.127 37 K HA 0.704 5.023 4.320 -0.002 0.000 0.240 37 K C -1.242 175.206 176.600 -0.252 0.000 1.024 37 K CA -0.764 55.381 56.287 -0.237 0.000 0.918 37 K CB 1.193 33.569 32.500 -0.207 0.000 1.108 37 K HN 0.705 nan 8.250 nan 0.000 0.485 38 I N 1.986 122.384 120.570 -0.287 0.000 2.465 38 I HA 0.352 4.520 4.170 -0.002 0.000 0.291 38 I C -0.978 175.052 176.117 -0.145 0.000 1.014 38 I CA -0.178 60.993 61.300 -0.215 0.000 1.093 38 I CB 1.749 39.592 38.000 -0.261 0.000 1.267 38 I HN 0.420 nan 8.210 nan 0.000 0.431 39 L N 6.634 127.849 121.223 -0.013 0.000 2.440 39 L HA 0.525 4.864 4.340 -0.002 0.000 0.261 39 L C -0.784 176.165 176.870 0.132 0.000 1.382 39 L CA -0.036 54.824 54.840 0.033 0.000 0.871 39 L CB 0.015 42.049 42.059 -0.042 0.000 1.052 39 L HN 0.607 nan 8.230 nan 0.000 0.509 40 R N 0.637 121.285 120.500 0.247 0.000 2.680 40 R HA 0.397 4.736 4.340 -0.002 0.000 0.269 40 R C 0.110 176.541 176.300 0.217 0.000 1.026 40 R CA -0.963 55.255 56.100 0.195 0.000 0.889 40 R CB 1.779 32.173 30.300 0.157 0.000 1.241 40 R HN 0.220 nan 8.270 nan 0.000 0.463 41 R N 1.186 121.764 120.500 0.132 0.000 2.425 41 R HA -0.081 4.258 4.340 -0.002 0.000 0.206 41 R C -0.507 175.810 176.300 0.028 0.000 1.117 41 R CA 0.599 56.740 56.100 0.069 0.000 1.098 41 R CB -0.949 29.378 30.300 0.044 0.000 0.843 41 R HN 0.442 nan 8.270 nan 0.000 0.480 42 E N -1.950 118.293 120.200 0.073 0.000 2.183 42 E HA 0.711 5.060 4.350 -0.002 0.000 0.271 42 E C -0.326 176.360 176.600 0.143 0.000 0.919 42 E CA -0.813 55.618 56.400 0.053 0.000 0.781 42 E CB 1.863 31.584 29.700 0.034 0.000 1.140 42 E HN -0.093 nan 8.360 nan 0.000 0.402 43 S N 0.889 116.647 115.700 0.096 0.000 2.705 43 S HA 0.112 4.580 4.470 -0.002 0.000 0.285 43 S C -1.344 173.381 174.600 0.207 0.000 1.163 43 S CA -0.155 58.227 58.200 0.303 0.000 1.240 43 S CB -0.746 62.798 63.200 0.574 0.000 1.250 43 S HN 0.784 nan 8.310 nan 0.000 0.426 44 Y N -0.195 120.240 120.300 0.225 0.000 2.449 44 Y HA 0.396 4.944 4.550 -0.002 0.000 0.283 44 Y C -0.565 175.583 175.900 0.412 0.000 1.079 44 Y CA 0.498 58.661 58.100 0.105 0.000 1.099 44 Y CB 0.845 39.242 38.460 -0.104 0.000 1.354 44 Y HN 0.771 nan 8.280 nan 0.000 0.569 45 W N 0.507 122.031 121.300 0.374 0.000 0.818 45 W HA 0.433 5.093 4.660 -0.000 0.000 0.322 45 W C -1.296 175.321 176.519 0.164 0.000 0.895 45 W CA -0.953 56.562 57.345 0.285 0.000 1.174 45 W CB -0.657 29.018 29.460 0.358 0.000 1.212 45 W HN 0.099 nan 8.180 nan 0.000 0.497 46 F N 1.177 121.091 119.950 -0.059 0.000 2.183 46 F HA -0.226 4.301 4.527 -0.001 0.000 0.318 46 F C 1.675 177.404 175.800 -0.119 0.000 0.581 46 F CA 0.933 58.955 58.000 0.037 0.000 0.912 46 F CB -1.033 38.044 39.000 0.128 0.000 4.135 46 F HN 0.019 nan 8.300 nan 0.000 0.137 47 K N 1.624 121.351 120.400 -1.122 0.000 2.001 47 K HA -0.089 4.230 4.320 -0.002 0.000 0.214 47 K C 0.047 176.380 176.600 -0.446 0.000 1.050 47 K CA 1.900 57.716 56.287 -0.785 0.000 0.934 47 K CB -0.909 31.204 32.500 -0.646 0.000 0.718 47 K HN 0.512 nan 8.250 nan 0.000 0.443 48 N N 0.520 119.026 118.700 -0.324 0.000 1.920 48 N HA -0.130 4.609 4.740 -0.002 0.000 0.307 48 N C -0.990 174.150 175.510 -0.616 0.000 1.305 48 N CA 0.417 53.236 53.050 -0.385 0.000 0.800 48 N CB 0.081 38.396 38.487 -0.287 0.000 1.035 48 N HN -0.015 nan 8.380 nan 0.000 0.498 49 V N 0.731 120.276 119.914 -0.616 0.000 2.667 49 V HA 0.905 5.023 4.120 -0.002 0.000 0.308 49 V C 0.861 176.617 176.094 -0.562 0.000 1.048 49 V CA 0.153 62.148 62.300 -0.508 0.000 0.928 49 V CB 1.280 32.927 31.823 -0.292 0.000 1.004 49 V HN 1.034 nan 8.190 nan 0.000 0.444 50 G N 2.392 111.004 108.800 -0.313 0.000 2.462 50 G HA2 0.312 4.271 3.960 -0.002 0.000 0.685 50 G HA3 0.312 4.271 3.960 -0.002 0.000 0.685 50 G C 0.102 174.979 174.900 -0.038 0.000 1.295 50 G CA 0.119 45.188 45.100 -0.051 0.000 0.941 50 G HN 1.981 nan 8.290 nan 0.000 0.554 51 S N -2.883 112.863 115.700 0.077 0.000 2.581 51 S HA -0.190 4.279 4.470 -0.002 0.000 0.264 51 S C 1.867 176.477 174.600 0.017 0.000 1.362 51 S CA 1.691 59.958 58.200 0.111 0.000 1.150 51 S CB -1.923 61.489 63.200 0.353 0.000 1.424 51 S HN 2.502 nan 8.310 nan 0.000 0.682 52 V N 1.179 121.075 119.914 -0.030 0.000 3.467 52 V HA 0.097 4.216 4.120 -0.002 0.000 0.275 52 V C 2.011 178.106 176.094 0.002 0.000 1.230 52 V CA 1.342 63.621 62.300 -0.035 0.000 1.196 52 V CB -2.012 29.783 31.823 -0.048 0.000 0.884 52 V HN 1.664 nan 8.190 nan 0.000 0.548 53 V N -1.918 118.006 119.914 0.015 0.000 0.684 53 V HA -0.406 3.713 4.120 -0.002 0.000 0.092 53 V C 1.174 177.281 176.094 0.022 0.000 0.942 53 V CA 1.999 64.313 62.300 0.023 0.000 3.129 53 V CB -2.024 29.823 31.823 0.039 0.000 0.286 53 V HN 1.867 nan 8.190 nan 0.000 0.241 54 A N 0.979 123.819 122.820 0.033 0.000 2.330 54 A HA 0.915 5.234 4.320 -0.002 0.000 0.329 54 A C -0.368 177.237 177.584 0.034 0.000 1.135 54 A CA -0.020 52.036 52.037 0.032 0.000 0.817 54 A CB 1.941 20.964 19.000 0.038 0.000 1.269 54 A HN 2.274 nan 8.150 nan 0.000 0.469 55 V N -0.324 119.608 119.914 0.031 0.000 2.668 55 V HA 0.582 4.701 4.120 -0.002 0.000 0.304 55 V C -1.354 174.761 176.094 0.034 0.000 1.071 55 V CA -1.129 61.192 62.300 0.034 0.000 0.894 55 V CB 1.283 33.121 31.823 0.024 0.000 1.008 55 V HN 0.796 nan 8.190 nan 0.000 0.425 56 D N 3.259 123.685 120.400 0.043 0.000 2.411 56 D HA 0.619 5.257 4.640 -0.002 0.000 0.251 56 D C -0.404 175.917 176.300 0.036 0.000 1.201 56 D CA -0.368 53.657 54.000 0.042 0.000 0.996 56 D CB 0.665 41.496 40.800 0.053 0.000 1.101 56 D HN 0.683 nan 8.370 nan 0.000 0.504 57 Q N 0.021 119.840 119.800 0.032 0.000 3.255 57 Q HA 0.288 4.626 4.340 -0.002 0.000 0.231 57 Q C -1.286 174.730 176.000 0.027 0.000 0.935 57 Q CA -0.325 55.495 55.803 0.027 0.000 0.714 57 Q CB 0.927 29.678 28.738 0.022 0.000 1.345 57 Q HN 0.485 nan 8.270 nan 0.000 0.463 58 D N -1.464 118.954 120.400 0.031 0.000 2.615 58 D HA 0.133 4.772 4.640 -0.002 0.000 0.274 58 D C -1.813 174.504 176.300 0.029 0.000 1.512 58 D CA -0.915 53.103 54.000 0.029 0.000 0.803 58 D CB -0.432 40.388 40.800 0.033 0.000 1.182 58 D HN 0.180 nan 8.370 nan 0.000 0.473 59 P HA 0.007 nan 4.420 nan 0.000 0.247 59 P C -0.230 177.086 177.300 0.027 0.000 1.103 59 P CA 1.105 64.223 63.100 0.030 0.000 0.797 59 P CB 0.319 32.034 31.700 0.025 0.000 0.710 60 K N 0.800 121.219 120.400 0.032 0.000 2.412 60 K HA 0.545 4.864 4.320 -0.002 0.000 0.267 60 K C 0.117 176.742 176.600 0.041 0.000 0.923 60 K CA -0.152 56.152 56.287 0.028 0.000 0.747 60 K CB 0.964 33.475 32.500 0.017 0.000 1.450 60 K HN 0.312 nan 8.250 nan 0.000 0.346 61 T N -0.683 113.892 114.554 0.035 0.000 14.227 61 T HA -0.222 4.127 4.350 -0.002 0.000 0.418 61 T C -0.561 174.191 174.700 0.086 0.000 1.441 61 T CA 1.915 64.044 62.100 0.048 0.000 2.326 61 T CB -0.950 67.956 68.868 0.064 0.000 2.752 61 T HN 0.943 nan 8.240 nan 0.000 0.175 62 R N -1.081 119.517 120.500 0.164 0.000 2.283 62 R HA 0.221 4.559 4.340 -0.002 0.000 0.138 62 R C 0.122 176.598 176.300 0.294 0.000 0.575 62 R CA 0.007 56.231 56.100 0.206 0.000 0.876 62 R CB -0.717 29.714 30.300 0.219 0.000 1.284 62 R HN 0.465 nan 8.270 nan 0.000 0.489 63 Y N 1.426 121.749 120.300 0.037 0.000 2.720 63 Y HA 0.448 4.997 4.550 -0.001 0.000 0.277 63 Y C -1.565 174.377 175.900 0.071 0.000 1.144 63 Y CA -2.349 55.783 58.100 0.053 0.000 1.221 63 Y CB 0.888 39.368 38.460 0.033 0.000 1.163 63 Y HN 0.035 nan 8.280 nan 0.000 0.537 64 P HA -0.153 nan 4.420 nan 0.000 0.217 64 P C 0.067 177.413 177.300 0.076 0.000 1.148 64 P CA 1.391 64.547 63.100 0.094 0.000 0.828 64 P CB 0.109 31.850 31.700 0.068 0.000 0.783 65 V N 0.389 120.339 119.914 0.060 0.000 2.299 65 V HA 0.089 4.208 4.120 -0.002 0.000 0.255 65 V C 0.228 176.370 176.094 0.079 0.000 1.100 65 V CA -0.776 61.555 62.300 0.052 0.000 0.938 65 V CB 0.398 32.240 31.823 0.031 0.000 1.139 65 V HN -0.222 nan 8.190 nan 0.000 0.490 66 V N 5.682 125.645 119.914 0.082 0.000 2.397 66 V HA 0.286 4.405 4.120 -0.002 0.000 0.262 66 V C 0.351 176.499 176.094 0.090 0.000 1.047 66 V CA -0.306 62.059 62.300 0.109 0.000 1.003 66 V CB 0.663 32.544 31.823 0.097 0.000 1.037 66 V HN 0.695 nan 8.190 nan 0.000 0.480 67 V N 3.061 123.051 119.914 0.127 0.000 2.581 67 V HA 0.813 4.932 4.120 -0.002 0.000 0.303 67 V C -0.301 175.912 176.094 0.197 0.000 1.041 67 V CA -1.018 61.328 62.300 0.077 0.000 0.907 67 V CB 1.817 33.562 31.823 -0.130 0.000 0.994 67 V HN 0.842 nan 8.190 nan 0.000 0.442 68 R N 3.488 124.086 120.500 0.162 0.000 2.510 68 R HA 0.577 4.915 4.340 -0.002 0.000 0.294 68 R C -1.235 175.205 176.300 0.233 0.000 1.056 68 R CA -0.256 55.978 56.100 0.224 0.000 0.918 68 R CB 2.166 32.548 30.300 0.136 0.000 1.187 68 R HN 0.837 nan 8.270 nan 0.000 0.437 69 F N 0.882 120.900 119.950 0.112 0.000 2.861 69 F HA 0.713 5.237 4.527 -0.005 0.000 0.222 69 F C -0.010 175.857 175.800 0.111 0.000 1.320 69 F CA -0.602 57.417 58.000 0.031 0.000 0.960 69 F CB 1.124 40.052 39.000 -0.121 0.000 2.058 69 F HN 0.472 nan 8.300 nan 0.000 0.528 70 A N 2.018 124.878 122.820 0.066 0.000 3.365 70 A HA 0.539 4.858 4.320 -0.002 0.000 0.258 70 A C -0.796 176.953 177.584 0.275 0.000 0.964 70 A CA -0.158 51.917 52.037 0.062 0.000 0.988 70 A CB 0.015 18.911 19.000 -0.173 0.000 1.193 70 A HN 0.512 nan 8.150 nan 0.000 0.508 71 K N -0.553 120.117 120.400 0.449 0.000 2.622 71 K HA 0.582 4.901 4.320 -0.002 0.000 0.273 71 K C -1.988 174.946 176.600 0.556 0.000 0.957 71 K CA -0.366 56.214 56.287 0.488 0.000 0.861 71 K CB 2.506 35.343 32.500 0.562 0.000 1.405 71 K HN 0.176 nan 8.250 nan 0.000 0.406 72 V N 2.549 122.664 119.914 0.336 0.000 2.971 72 V HA 0.334 4.453 4.120 -0.002 0.000 0.309 72 V C -0.733 175.249 176.094 -0.186 0.000 1.130 72 V CA -0.936 61.384 62.300 0.034 0.000 0.964 72 V CB 2.284 34.122 31.823 0.026 0.000 1.029 72 V HN 0.982 nan 8.190 nan 0.000 0.427 73 N N 2.380 120.624 118.700 -0.760 0.000 2.381 73 N HA 0.264 5.003 4.740 -0.002 0.000 0.289 73 N C -0.258 175.139 175.510 -0.188 0.000 1.288 73 N CA -0.601 51.811 53.050 -1.063 0.000 0.960 73 N CB 0.277 37.772 38.487 -1.653 0.000 1.116 73 N HN 0.666 nan 8.380 nan 0.000 0.557 74 Y N -0.777 119.273 120.300 -0.418 0.000 2.971 74 Y HA 0.399 4.947 4.550 -0.003 0.000 0.384 74 Y C 0.686 176.481 175.900 -0.175 0.000 1.166 74 Y CA -1.025 56.959 58.100 -0.194 0.000 1.973 74 Y CB -0.625 37.771 38.460 -0.107 0.000 2.082 74 Y HN 0.555 nan 8.280 nan 0.000 0.420 75 A N 1.019 123.812 122.820 -0.045 0.000 2.017 75 A HA 0.422 4.740 4.320 -0.002 0.000 0.194 75 A C 0.687 178.246 177.584 -0.043 0.000 1.985 75 A CA 0.608 52.612 52.037 -0.055 0.000 1.584 75 A CB 0.666 19.610 19.000 -0.093 0.000 1.244 75 A HN 0.479 nan 8.150 nan 0.000 0.587 76 N N -3.196 115.474 118.700 -0.049 0.000 2.464 76 N HA -0.108 4.631 4.740 -0.002 0.000 0.302 76 N C 0.883 176.387 175.510 -0.009 0.000 1.530 76 N CA 0.816 53.850 53.050 -0.026 0.000 2.996 76 N CB -0.632 37.846 38.487 -0.014 0.000 1.716 76 N HN 0.218 nan 8.380 nan 0.000 1.143 77 I N 1.887 122.452 120.570 -0.008 0.000 2.286 77 I HA -0.111 4.058 4.170 -0.002 0.000 0.248 77 I C 1.531 177.662 176.117 0.024 0.000 1.115 77 I CA 1.289 62.596 61.300 0.011 0.000 1.392 77 I CB -0.772 37.234 38.000 0.010 0.000 1.065 77 I HN 0.500 nan 8.210 nan 0.000 0.418 78 S N 0.336 116.025 115.700 -0.017 0.000 3.851 78 S HA -0.391 4.078 4.470 -0.002 0.000 0.629 78 S C 1.173 175.792 174.600 0.031 0.000 2.251 78 S CA 2.134 60.306 58.200 -0.047 0.000 3.800 78 S CB -1.955 61.252 63.200 0.011 0.000 0.245 78 S HN 1.443 nan 8.310 nan 0.000 0.939 79 T N -2.493 112.161 114.554 0.166 0.000 9.270 79 T HA -0.381 3.968 4.350 -0.002 0.000 0.360 79 T C 0.341 175.234 174.700 0.322 0.000 1.823 79 T CA 1.901 64.188 62.100 0.311 0.000 2.748 79 T CB -2.667 66.328 68.868 0.212 0.000 2.671 79 T HN 1.853 nan 8.240 nan 0.000 1.169 80 N N 2.893 121.715 118.700 0.203 0.000 2.056 80 N HA -0.053 4.685 4.740 -0.002 0.000 0.265 80 N C 0.196 175.901 175.510 0.325 0.000 1.215 80 N CA 1.442 54.612 53.050 0.200 0.000 0.842 80 N CB -0.088 38.439 38.487 0.067 0.000 1.063 80 N HN 0.828 nan 8.380 nan 0.000 0.472 81 N N -0.576 118.265 118.700 0.235 0.000 2.604 81 N HA 0.534 5.272 4.740 -0.002 0.000 0.297 81 N C -1.111 173.886 175.510 -0.855 0.000 1.266 81 N CA -0.332 52.757 53.050 0.066 0.000 0.961 81 N CB 0.733 39.362 38.487 0.237 0.000 1.166 81 N HN 0.459 nan 8.380 nan 0.000 0.601 82 Y N -0.959 118.822 120.300 -0.864 0.000 2.764 82 Y HA 0.700 5.250 4.550 -0.001 0.000 0.331 82 Y C -0.899 174.771 175.900 -0.384 0.000 1.280 82 Y CA -0.614 57.136 58.100 -0.583 0.000 1.065 82 Y CB 1.731 40.077 38.460 -0.190 0.000 1.319 82 Y HN 0.660 nan 8.280 nan 0.000 0.453 83 A N 0.326 123.151 122.820 0.008 0.000 2.625 83 A HA 0.474 4.793 4.320 -0.002 0.000 0.330 83 A C -0.918 176.699 177.584 0.055 0.000 0.829 83 A CA -0.008 52.056 52.037 0.044 0.000 0.560 83 A CB -0.283 18.739 19.000 0.037 0.000 1.504 83 A HN 1.180 nan 8.150 nan 0.000 0.428 84 L N -1.315 119.938 121.223 0.050 0.000 4.657 84 L HA -0.135 4.204 4.340 -0.002 0.000 0.055 84 L C -0.261 176.634 176.870 0.041 0.000 3.984 84 L CA 1.902 56.770 54.840 0.046 0.000 0.819 84 L CB -1.449 40.642 42.059 0.053 0.000 3.414 84 L HN 1.138 nan 8.230 nan 0.000 1.124 85 D N 1.507 121.936 120.400 0.049 0.000 2.631 85 D HA 0.460 5.098 4.640 -0.002 0.000 0.227 85 D C 0.495 176.828 176.300 0.054 0.000 1.146 85 D CA 0.203 54.230 54.000 0.045 0.000 1.009 85 D CB 0.905 41.733 40.800 0.046 0.000 1.057 85 D HN 0.362 nan 8.370 nan 0.000 0.509 86 E N -0.851 119.373 120.200 0.041 0.000 3.421 86 E HA 0.158 4.506 4.350 -0.002 0.000 0.218 86 E C -0.235 176.362 176.600 -0.005 0.000 1.197 86 E CA -0.475 55.946 56.400 0.035 0.000 0.900 86 E CB 0.453 30.185 29.700 0.053 0.000 3.249 86 E HN -0.039 nan 8.360 nan 0.000 0.567 87 V N 3.191 123.092 119.914 -0.022 0.000 2.519 87 V HA -0.047 4.071 4.120 -0.002 0.000 0.258 87 V C 0.086 176.151 176.094 -0.048 0.000 0.989 87 V CA 1.000 63.268 62.300 -0.053 0.000 1.170 87 V CB -1.162 30.625 31.823 -0.060 0.000 1.066 87 V HN 0.325 nan 8.190 nan 0.000 0.469 88 E N 5.201 125.365 120.200 -0.060 0.000 2.546 88 E HA 0.358 4.706 4.350 -0.002 0.000 0.227 88 E C 0.020 176.574 176.600 -0.078 0.000 1.009 88 E CA -0.480 55.887 56.400 -0.055 0.000 0.813 88 E CB 0.671 30.344 29.700 -0.045 0.000 1.269 88 E HN 0.838 nan 8.360 nan 0.000 0.432 89 E N 2.466 122.622 120.200 -0.074 0.000 2.459 89 E HA 0.340 4.689 4.350 -0.002 0.000 0.275 89 E C -1.377 175.181 176.600 -0.069 0.000 0.987 89 E CA -0.796 55.551 56.400 -0.087 0.000 0.828 89 E CB 1.670 31.306 29.700 -0.106 0.000 1.428 89 E HN 0.203 nan 8.360 nan 0.000 0.457 90 V N 0.048 119.918 119.914 -0.073 0.000 3.488 90 V HA 0.702 4.821 4.120 -0.002 0.000 0.291 90 V C 0.621 176.683 176.094 -0.054 0.000 1.163 90 V CA 0.113 62.379 62.300 -0.058 0.000 0.971 90 V CB 1.337 33.126 31.823 -0.057 0.000 1.245 90 V HN 0.979 nan 8.190 nan 0.000 0.456 91 A N 0.000 122.794 122.820 -0.044 0.000 0.000 91 A HA 0.000 4.319 4.320 -0.002 0.000 0.000 91 A CA 0.000 52.014 52.037 -0.038 0.000 0.000 91 A CB 0.000 18.983 19.000 -0.029 0.000 0.000 91 A HN 0.000 nan 8.150 nan 0.000 0.000