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 1pk1_1_C DATA FIRST_RESID 13 DATA SEQUENCE PISSWSVDDV SNFIRELPGC QDYVDDFIQQ EIDGQALLLL KEKHLVNAXG DATA SEQUENCE XKLGPARKIV AKVESI 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.092 177.300 -0.346 0.000 1.155 13 P CA 0.000 63.045 63.100 -0.091 0.000 0.800 13 P CB 0.000 31.694 31.700 -0.011 0.000 0.726 14 I N 0.196 120.296 120.570 -0.783 0.000 2.194 14 I HA -0.313 3.857 4.170 0.001 0.000 0.246 14 I C 2.192 177.946 176.117 -0.605 0.000 1.093 14 I CA 2.116 62.599 61.300 -1.363 0.000 1.355 14 I CB -0.341 36.992 38.000 -1.111 0.000 1.046 14 I HN 0.457 nan 8.210 nan 0.000 0.413 15 S N 0.476 115.985 115.700 -0.319 0.000 2.420 15 S HA -0.193 4.277 4.470 0.001 0.000 0.237 15 S C 1.916 176.491 174.600 -0.042 0.000 1.023 15 S CA 1.462 59.577 58.200 -0.143 0.000 0.991 15 S CB -0.727 62.411 63.200 -0.102 0.000 0.792 15 S HN 0.619 nan 8.310 nan 0.000 0.488 16 S N -1.320 114.381 115.700 0.001 0.000 2.524 16 S HA 0.180 4.650 4.470 0.001 0.000 0.216 16 S C 0.114 174.857 174.600 0.237 0.000 0.987 16 S CA -0.767 57.495 58.200 0.105 0.000 0.909 16 S CB -0.583 62.682 63.200 0.107 0.000 0.781 16 S HN 0.527 nan 8.310 nan 0.000 0.521 17 W N 4.455 125.741 121.300 -0.023 0.000 2.231 17 W HA 0.406 5.066 4.660 0.000 0.000 0.341 17 W C 1.121 177.640 176.519 0.001 0.000 1.298 17 W CA -1.084 56.250 57.345 -0.018 0.000 1.266 17 W CB -0.131 29.307 29.460 -0.037 0.000 1.172 17 W HN 0.352 nan 8.180 nan 0.000 0.568 18 S N 0.626 116.437 115.700 0.186 0.000 2.686 18 S HA 0.349 4.819 4.470 0.001 0.000 0.270 18 S C 0.744 175.418 174.600 0.124 0.000 1.194 18 S CA -0.766 57.502 58.200 0.114 0.000 0.990 18 S CB 1.003 64.235 63.200 0.053 0.000 1.029 18 S HN 0.245 nan 8.310 nan 0.000 0.560 19 V N 1.184 121.157 119.914 0.099 0.000 2.407 19 V HA -0.140 3.980 4.120 0.001 0.000 0.248 19 V C 2.105 178.252 176.094 0.088 0.000 1.055 19 V CA 2.132 64.500 62.300 0.113 0.000 1.049 19 V CB -1.038 30.840 31.823 0.092 0.000 0.662 19 V HN 0.795 nan 8.190 nan 0.000 0.455 20 D N -0.045 120.381 120.400 0.044 0.000 2.117 20 D HA -0.154 4.486 4.640 0.001 0.000 0.197 20 D C 1.977 178.254 176.300 -0.038 0.000 0.987 20 D CA 1.309 55.312 54.000 0.006 0.000 0.829 20 D CB -0.338 40.455 40.800 -0.011 0.000 0.961 20 D HN 0.394 nan 8.370 nan 0.000 0.460 21 D N 0.119 120.471 120.400 -0.080 0.000 2.104 21 D HA -0.105 4.535 4.640 0.001 0.000 0.194 21 D C 2.278 178.459 176.300 -0.198 0.000 0.994 21 D CA 0.531 54.372 54.000 -0.265 0.000 0.830 21 D CB -0.136 40.398 40.800 -0.443 0.000 0.959 21 D HN 0.063 nan 8.370 nan 0.000 0.452 22 V N 1.499 121.452 119.914 0.066 0.000 2.343 22 V HA -0.237 3.883 4.120 0.001 0.000 0.247 22 V C 2.697 178.868 176.094 0.129 0.000 1.051 22 V CA 1.970 64.420 62.300 0.250 0.000 1.036 22 V CB -0.638 31.387 31.823 0.336 0.000 0.654 22 V HN 0.267 nan 8.190 nan 0.000 0.451 23 S N 0.891 116.630 115.700 0.066 0.000 2.382 23 S HA -0.223 4.248 4.470 0.001 0.000 0.228 23 S C 1.765 176.338 174.600 -0.045 0.000 1.027 23 S CA 1.655 59.862 58.200 0.011 0.000 0.991 23 S CB -0.625 62.602 63.200 0.044 0.000 0.823 23 S HN 0.616 nan 8.310 nan 0.000 0.469 24 N N 1.309 119.981 118.700 -0.048 0.000 2.188 24 N HA 0.010 4.750 4.740 0.001 0.000 0.184 24 N C 1.331 176.804 175.510 -0.061 0.000 1.018 24 N CA 1.273 54.280 53.050 -0.073 0.000 0.858 24 N CB -0.819 37.602 38.487 -0.109 0.000 0.989 24 N HN 0.574 nan 8.380 nan 0.000 0.426 25 F N 1.939 121.773 119.950 -0.193 0.000 2.102 25 F HA -0.065 4.462 4.527 0.000 0.000 0.298 25 F C 1.893 177.623 175.800 -0.117 0.000 1.105 25 F CA 1.044 58.963 58.000 -0.136 0.000 1.239 25 F CB -0.213 38.765 39.000 -0.037 0.000 0.991 25 F HN -0.143 nan 8.300 nan 0.000 0.474 26 I N 0.736 121.016 120.570 -0.483 0.000 2.252 26 I HA -0.198 3.973 4.170 0.001 0.000 0.245 26 I C 2.539 178.429 176.117 -0.379 0.000 1.102 26 I CA 1.395 62.304 61.300 -0.651 0.000 1.385 26 I CB -1.380 36.173 38.000 -0.745 0.000 1.064 26 I HN 0.195 nan 8.210 nan 0.000 0.414 27 R N 1.445 121.809 120.500 -0.227 0.000 2.091 27 R HA -0.223 4.117 4.340 0.001 0.000 0.238 27 R C 2.195 178.417 176.300 -0.130 0.000 1.136 27 R CA 1.857 57.878 56.100 -0.131 0.000 0.959 27 R CB -0.358 29.894 30.300 -0.080 0.000 0.856 27 R HN 0.383 nan 8.270 nan 0.000 0.437 28 E N -0.111 119.998 120.200 -0.152 0.000 2.204 28 E HA -0.093 4.257 4.350 0.001 0.000 0.195 28 E C -0.165 176.356 176.600 -0.132 0.000 0.990 28 E CA 0.337 56.668 56.400 -0.116 0.000 0.821 28 E CB 0.013 29.660 29.700 -0.087 0.000 0.750 28 E HN 0.330 nan 8.360 nan 0.000 0.477 29 L N 2.841 123.935 121.223 -0.215 0.000 2.439 29 L HA 0.183 4.524 4.340 0.001 0.000 0.269 29 L C -1.869 174.933 176.870 -0.113 0.000 1.179 29 L CA -1.838 52.887 54.840 -0.192 0.000 0.828 29 L CB 0.083 41.961 42.059 -0.302 0.000 1.106 29 L HN 0.086 nan 8.230 nan 0.000 0.467 30 P HA 0.087 nan 4.420 nan 0.000 0.275 30 P C 0.562 177.848 177.300 -0.024 0.000 1.227 30 P CA 0.222 63.298 63.100 -0.040 0.000 0.781 30 P CB 1.275 32.958 31.700 -0.027 0.000 0.906 31 G N 2.042 110.845 108.800 0.004 0.000 2.162 31 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 31 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 31 G C 0.578 175.543 174.900 0.108 0.000 0.976 31 G CA 0.136 45.263 45.100 0.046 0.000 0.655 31 G HN 0.579 nan 8.290 nan 0.000 0.533 32 C N 1.892 121.237 119.300 0.075 0.000 2.780 32 C HA 0.209 4.669 4.460 0.001 0.000 0.287 32 C C 2.573 177.659 174.990 0.160 0.000 1.288 32 C CA 0.476 59.593 59.018 0.165 0.000 1.713 32 C CB -0.285 27.455 27.740 0.001 0.000 1.955 32 C HN 0.757 nan 8.230 nan 0.000 0.613 33 Q N 1.158 121.009 119.800 0.085 0.000 2.152 33 Q HA -0.207 4.133 4.340 0.001 0.000 0.206 33 Q C 0.429 176.438 176.000 0.016 0.000 0.985 33 Q CA 1.852 57.677 55.803 0.037 0.000 0.863 33 Q CB -0.462 28.283 28.738 0.013 0.000 0.904 33 Q HN 0.534 nan 8.270 nan 0.000 0.422 34 D N -0.806 119.577 120.400 -0.028 0.000 2.328 34 D HA 0.073 4.713 4.640 0.001 0.000 0.221 34 D C 0.460 176.554 176.300 -0.343 0.000 1.072 34 D CA 0.170 54.052 54.000 -0.196 0.000 0.850 34 D CB 0.103 40.724 40.800 -0.298 0.000 0.922 34 D HN 0.386 nan 8.370 nan 0.000 0.516 35 Y N -0.778 119.575 120.300 0.089 0.000 2.467 35 Y HA 0.051 4.602 4.550 0.000 0.000 0.259 35 Y C 2.070 178.137 175.900 0.277 0.000 1.084 35 Y CA -0.157 58.049 58.100 0.176 0.000 1.275 35 Y CB 0.153 38.757 38.460 0.240 0.000 1.208 35 Y HN -0.183 nan 8.280 nan 0.000 0.511 36 V N 0.918 121.004 119.914 0.286 0.000 2.324 36 V HA -0.339 3.782 4.120 0.001 0.000 0.250 36 V C 1.247 177.477 176.094 0.226 0.000 1.060 36 V CA 2.918 65.342 62.300 0.207 0.000 1.042 36 V CB -0.275 31.587 31.823 0.065 0.000 0.650 36 V HN 0.345 nan 8.190 nan 0.000 0.450 37 D N -0.118 120.368 120.400 0.143 0.000 2.178 37 D HA -0.154 4.486 4.640 0.001 0.000 0.201 37 D C 1.918 178.290 176.300 0.120 0.000 0.980 37 D CA 1.549 55.611 54.000 0.102 0.000 0.842 37 D CB -0.257 40.571 40.800 0.046 0.000 0.948 37 D HN 0.556 nan 8.370 nan 0.000 0.472 38 D N -0.555 119.933 120.400 0.145 0.000 2.144 38 D HA -0.103 4.538 4.640 0.001 0.000 0.200 38 D C 1.786 178.123 176.300 0.061 0.000 0.978 38 D CA 0.547 54.597 54.000 0.082 0.000 0.833 38 D CB -0.199 40.640 40.800 0.065 0.000 0.961 38 D HN 0.241 nan 8.370 nan 0.000 0.470 39 F N 1.178 121.181 119.950 0.089 0.000 2.134 39 F HA -0.072 4.455 4.527 0.001 0.000 0.299 39 F C 2.446 178.288 175.800 0.069 0.000 1.097 39 F CA 0.678 58.731 58.000 0.088 0.000 1.264 39 F CB -0.327 38.736 39.000 0.105 0.000 1.001 39 F HN -0.095 nan 8.300 nan 0.000 0.479 40 I N -0.502 120.215 120.570 0.245 0.000 2.202 40 I HA -0.308 3.862 4.170 0.001 0.000 0.242 40 I C 2.303 178.473 176.117 0.089 0.000 1.091 40 I CA 1.385 62.772 61.300 0.145 0.000 1.368 40 I CB -0.666 37.399 38.000 0.108 0.000 1.058 40 I HN 0.182 nan 8.210 nan 0.000 0.410 41 Q N 0.252 120.093 119.800 0.069 0.000 2.170 41 Q HA -0.187 4.153 4.340 0.001 0.000 0.203 41 Q C 1.805 177.817 176.000 0.021 0.000 0.976 41 Q CA 0.965 56.790 55.803 0.037 0.000 0.858 41 Q CB -0.042 28.711 28.738 0.025 0.000 0.907 41 Q HN 0.492 nan 8.270 nan 0.000 0.433 42 Q N 0.431 120.237 119.800 0.009 0.000 2.415 42 Q HA -0.017 4.324 4.340 0.001 0.000 0.206 42 Q C -0.517 175.484 176.000 0.002 0.000 0.946 42 Q CA 0.298 56.089 55.803 -0.019 0.000 0.951 42 Q CB 0.316 29.007 28.738 -0.078 0.000 1.026 42 Q HN 0.405 nan 8.270 nan 0.000 0.510 43 E N 0.727 120.948 120.200 0.036 0.000 2.297 43 E HA -0.189 4.162 4.350 0.001 0.000 0.228 43 E C -0.594 176.046 176.600 0.067 0.000 1.213 43 E CA 0.038 56.469 56.400 0.052 0.000 0.712 43 E CB -0.850 28.869 29.700 0.031 0.000 1.202 43 E HN 0.251 nan 8.360 nan 0.000 0.376 44 I N 2.645 123.280 120.570 0.109 0.000 2.329 44 I HA 0.044 4.215 4.170 0.001 0.000 0.295 44 I C 1.045 177.279 176.117 0.194 0.000 1.109 44 I CA 0.074 61.465 61.300 0.152 0.000 1.297 44 I CB -0.509 37.642 38.000 0.251 0.000 1.433 44 I HN 0.165 nan 8.210 nan 0.000 0.509 45 D N 4.379 124.864 120.400 0.142 0.000 2.529 45 D HA 0.257 4.897 4.640 0.001 0.000 0.273 45 D C 1.337 177.735 176.300 0.163 0.000 1.197 45 D CA -0.509 53.585 54.000 0.156 0.000 1.070 45 D CB 0.280 41.146 40.800 0.111 0.000 1.134 45 D HN 0.366 nan 8.370 nan 0.000 0.590 46 G N -0.947 107.962 108.800 0.182 0.000 2.476 46 G HA2 -0.374 3.586 3.960 0.001 0.000 0.218 46 G HA3 -0.374 3.586 3.960 0.001 0.000 0.218 46 G C 1.299 176.195 174.900 -0.007 0.000 1.164 46 G CA 1.285 46.440 45.100 0.093 0.000 0.768 46 G HN 0.629 nan 8.290 nan 0.000 0.560 47 Q N 0.045 119.851 119.800 0.010 0.000 2.061 47 Q HA -0.083 4.257 4.340 0.001 0.000 0.204 47 Q C 2.881 178.877 176.000 -0.006 0.000 0.984 47 Q CA 1.699 57.495 55.803 -0.013 0.000 0.846 47 Q CB -0.319 28.419 28.738 -0.001 0.000 0.902 47 Q HN 0.439 nan 8.270 nan 0.000 0.421 48 A N 0.539 123.371 122.820 0.019 0.000 1.930 48 A HA -0.167 4.153 4.320 0.001 0.000 0.217 48 A C 1.970 179.575 177.584 0.036 0.000 1.175 48 A CA 1.210 53.256 52.037 0.014 0.000 0.627 48 A CB -0.712 18.302 19.000 0.023 0.000 0.815 48 A HN 0.481 nan 8.150 nan 0.000 0.443 49 L N -0.134 121.137 121.223 0.081 0.000 2.042 49 L HA -0.126 4.214 4.340 0.001 0.000 0.210 49 L C 2.172 179.067 176.870 0.043 0.000 1.076 49 L CA 1.711 56.623 54.840 0.120 0.000 0.749 49 L CB -0.443 41.699 42.059 0.138 0.000 0.893 49 L HN 0.405 nan 8.230 nan 0.000 0.432 50 L N -1.362 119.845 121.223 -0.026 0.000 2.275 50 L HA -0.166 4.175 4.340 0.001 0.000 0.215 50 L C 2.115 178.978 176.870 -0.012 0.000 1.119 50 L CA 0.761 55.571 54.840 -0.051 0.000 0.790 50 L CB -0.326 41.678 42.059 -0.091 0.000 0.919 50 L HN 0.312 nan 8.230 nan 0.000 0.443 51 L N -1.049 120.174 121.223 -0.000 0.000 2.529 51 L HA 0.063 4.404 4.340 0.001 0.000 0.223 51 L C 0.556 177.454 176.870 0.047 0.000 1.113 51 L CA -0.466 54.379 54.840 0.009 0.000 0.861 51 L CB 0.135 42.180 42.059 -0.023 0.000 1.012 51 L HN 0.094 nan 8.230 nan 0.000 0.461 52 L N 1.559 122.819 121.223 0.061 0.000 2.499 52 L HA 0.075 4.415 4.340 0.001 0.000 0.273 52 L C 0.173 177.180 176.870 0.230 0.000 1.195 52 L CA 0.932 55.858 54.840 0.144 0.000 0.882 52 L CB -0.028 42.113 42.059 0.136 0.000 1.133 52 L HN -0.017 nan 8.230 nan 0.000 0.483 53 K N 3.221 123.870 120.400 0.415 0.000 2.295 53 K HA 0.259 4.580 4.320 0.001 0.000 0.239 53 K C 0.957 177.578 176.600 0.035 0.000 0.991 53 K CA -0.525 55.839 56.287 0.129 0.000 0.845 53 K CB 1.137 33.620 32.500 -0.027 0.000 1.197 53 K HN 0.649 nan 8.250 nan 0.000 0.441 54 E N 0.692 120.882 120.200 -0.016 0.000 2.130 54 E HA -0.277 4.073 4.350 0.001 0.000 0.196 54 E C 1.485 178.046 176.600 -0.066 0.000 0.998 54 E CA 1.498 57.884 56.400 -0.023 0.000 0.806 54 E CB -0.038 29.647 29.700 -0.025 0.000 0.738 54 E HN 0.516 nan 8.360 nan 0.000 0.459 55 K N 0.655 120.957 120.400 -0.163 0.000 2.103 55 K HA -0.232 4.088 4.320 0.001 0.000 0.207 55 K C 1.901 178.396 176.600 -0.175 0.000 1.048 55 K CA 1.940 58.104 56.287 -0.205 0.000 0.930 55 K CB -0.186 32.129 32.500 -0.310 0.000 0.716 55 K HN 0.388 nan 8.250 nan 0.000 0.444 56 H N 0.047 119.110 119.070 -0.011 0.000 2.363 56 H HA -0.035 4.521 4.556 0.000 0.000 0.301 56 H C 2.060 177.366 175.328 -0.036 0.000 1.074 56 H CA 1.463 57.497 56.048 -0.024 0.000 1.354 56 H CB 0.053 29.799 29.762 -0.027 0.000 1.397 56 H HN 0.092 nan 8.280 nan 0.000 0.516 57 L N -0.066 121.203 121.223 0.077 0.000 2.093 57 L HA -0.130 4.210 4.340 0.001 0.000 0.208 57 L C 2.217 179.096 176.870 0.015 0.000 1.085 57 L CA 0.533 55.385 54.840 0.019 0.000 0.755 57 L CB -0.225 41.847 42.059 0.021 0.000 0.904 57 L HN 0.174 nan 8.230 nan 0.000 0.435 58 V N 0.071 119.991 119.914 0.009 0.000 2.283 58 V HA -0.205 3.916 4.120 0.001 0.000 0.243 58 V C 2.114 178.223 176.094 0.024 0.000 1.039 58 V CA 1.759 64.067 62.300 0.012 0.000 1.016 58 V CB -0.540 31.281 31.823 -0.004 0.000 0.650 58 V HN 0.488 nan 8.190 nan 0.000 0.449 59 N N 0.204 118.914 118.700 0.016 0.000 2.300 59 N HA 0.080 4.820 4.740 0.001 0.000 0.179 59 N C 0.787 176.315 175.510 0.030 0.000 1.016 59 N CA 1.019 54.082 53.050 0.021 0.000 0.876 59 N CB -0.042 38.452 38.487 0.013 0.000 0.979 59 N HN 0.503 nan 8.380 nan 0.000 0.432 65 L N 2.404 123.624 121.223 -0.004 0.000 2.013 65 L HA -0.141 4.199 4.340 0.001 0.000 0.212 65 L C 1.935 178.798 176.870 -0.011 0.000 1.073 65 L CA 3.048 57.883 54.840 -0.009 0.000 0.753 65 L CB -0.784 41.271 42.059 -0.007 0.000 0.890 65 L HN 0.998 nan 8.230 nan 0.000 0.432 66 G N -0.648 108.147 108.800 -0.008 0.000 2.514 66 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 66 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 66 G C -0.559 174.332 174.900 -0.014 0.000 1.198 66 G CA 1.028 46.123 45.100 -0.008 0.000 0.780 66 G HN 0.383 nan 8.290 nan 0.000 0.565 67 P HA -0.001 nan 4.420 nan 0.000 0.217 67 P C 2.186 179.458 177.300 -0.046 0.000 1.150 67 P CA 1.817 64.891 63.100 -0.044 0.000 0.832 67 P CB -0.134 31.523 31.700 -0.071 0.000 0.787 68 A N 0.079 122.874 122.820 -0.042 0.000 1.908 68 A HA -0.234 4.086 4.320 0.001 0.000 0.218 68 A C 2.236 179.825 177.584 0.007 0.000 1.181 68 A CA 1.518 53.543 52.037 -0.020 0.000 0.627 68 A CB -1.020 17.970 19.000 -0.018 0.000 0.818 68 A HN 0.084 nan 8.150 nan 0.000 0.445 69 R N -0.363 120.138 120.500 0.001 0.000 2.092 69 R HA -0.100 4.240 4.340 0.001 0.000 0.231 69 R C 2.124 178.435 176.300 0.018 0.000 1.119 69 R CA 1.553 57.659 56.100 0.010 0.000 0.970 69 R CB -0.265 30.036 30.300 0.003 0.000 0.864 69 R HN 0.540 nan 8.270 nan 0.000 0.440 70 K N 0.279 120.685 120.400 0.010 0.000 2.057 70 K HA -0.069 4.251 4.320 0.001 0.000 0.206 70 K C 2.035 178.657 176.600 0.036 0.000 1.050 70 K CA 0.999 57.295 56.287 0.015 0.000 0.935 70 K CB -0.020 32.479 32.500 -0.002 0.000 0.715 70 K HN 0.053 nan 8.250 nan 0.000 0.439 71 I N 0.839 121.431 120.570 0.037 0.000 2.202 71 I HA -0.211 3.959 4.170 0.001 0.000 0.242 71 I C 2.284 178.478 176.117 0.128 0.000 1.091 71 I CA 1.294 62.644 61.300 0.083 0.000 1.368 71 I CB -0.941 37.113 38.000 0.090 0.000 1.058 71 I HN -0.070 nan 8.210 nan 0.000 0.410 72 V N 1.479 121.450 119.914 0.096 0.000 2.343 72 V HA -0.251 3.869 4.120 0.001 0.000 0.247 72 V C 2.835 178.968 176.094 0.064 0.000 1.051 72 V CA 1.794 64.145 62.300 0.086 0.000 1.036 72 V CB -1.179 30.681 31.823 0.061 0.000 0.654 72 V HN 0.456 nan 8.190 nan 0.000 0.451 73 A N 0.059 122.911 122.820 0.053 0.000 1.933 73 A HA -0.245 4.075 4.320 0.001 0.000 0.218 73 A C 2.227 179.844 177.584 0.054 0.000 1.175 73 A CA 2.189 54.251 52.037 0.041 0.000 0.628 73 A CB -0.461 18.557 19.000 0.031 0.000 0.814 73 A HN 0.471 nan 8.150 nan 0.000 0.444 74 K N -0.086 120.370 120.400 0.093 0.000 2.097 74 K HA -0.043 4.277 4.320 0.001 0.000 0.205 74 K C 1.653 178.328 176.600 0.124 0.000 1.050 74 K CA 1.742 58.114 56.287 0.141 0.000 0.938 74 K CB -0.628 32.008 32.500 0.225 0.000 0.718 74 K HN 0.185 nan 8.250 nan 0.000 0.442 75 V N 0.873 120.852 119.914 0.109 0.000 2.295 75 V HA -0.198 3.922 4.120 0.001 0.000 0.246 75 V C 2.315 178.361 176.094 -0.080 0.000 1.049 75 V CA 2.179 64.459 62.300 -0.034 0.000 1.024 75 V CB -0.561 31.259 31.823 -0.005 0.000 0.648 75 V HN 0.446 nan 8.190 nan 0.000 0.447 76 E N 1.107 121.289 120.200 -0.029 0.000 2.085 76 E HA -0.212 4.138 4.350 0.001 0.000 0.194 76 E C 2.350 178.926 176.600 -0.040 0.000 0.994 76 E CA 1.797 58.173 56.400 -0.039 0.000 0.801 76 E CB -0.394 29.298 29.700 -0.013 0.000 0.743 76 E HN 0.725 nan 8.360 nan 0.000 0.453 77 S N -0.201 115.489 115.700 -0.015 0.000 2.368 77 S HA -0.103 4.367 4.470 0.001 0.000 0.225 77 S C 1.341 175.924 174.600 -0.027 0.000 1.030 77 S CA 0.689 58.885 58.200 -0.008 0.000 0.999 77 S CB -0.525 62.687 63.200 0.020 0.000 0.844 77 S HN 0.248 nan 8.310 nan 0.000 0.459 78 I N 0.000 120.539 120.570 -0.051 0.000 2.984 78 I HA 0.000 4.170 4.170 0.001 0.000 0.288 78 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 78 I CB 0.000 37.911 38.000 -0.148 0.000 1.214 78 I HN 0.000 nan 8.210 nan 0.000 0.494