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_A DATA FIRST_RESID 12 DATA SEQUENCE PPISSWSVDD VSNFIRELPG CQDYVDDFIQ QEIDGQALLL LKEKHLVNAX DATA SEQUENCE GXKLGPARKI VAKVESIK 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.412 177.300 0.187 0.000 1.155 12 P CA 0.000 63.197 63.100 0.162 0.000 0.800 12 P CB 0.000 31.813 31.700 0.189 0.000 0.726 13 P HA 0.306 nan 4.420 nan 0.000 0.272 13 P C 1.310 178.447 177.300 -0.273 0.000 1.223 13 P CA -0.449 62.604 63.100 -0.078 0.000 0.784 13 P CB 0.733 32.392 31.700 -0.068 0.000 0.923 14 I N 0.608 120.790 120.570 -0.647 0.000 2.335 14 I HA -0.268 3.900 4.170 -0.004 0.000 0.251 14 I C 2.022 177.773 176.117 -0.610 0.000 1.129 14 I CA 1.796 62.302 61.300 -1.322 0.000 1.402 14 I CB -0.608 36.674 38.000 -1.198 0.000 1.069 14 I HN 0.416 nan 8.210 nan 0.000 0.424 15 S N 0.249 115.762 115.700 -0.311 0.000 2.465 15 S HA -0.158 4.309 4.470 -0.004 0.000 0.241 15 S C 1.871 176.447 174.600 -0.040 0.000 1.000 15 S CA 1.267 59.383 58.200 -0.141 0.000 0.964 15 S CB -0.588 62.553 63.200 -0.100 0.000 0.763 15 S HN 0.589 nan 8.310 nan 0.000 0.512 16 S N -1.434 114.272 115.700 0.010 0.000 2.535 16 S HA 0.223 4.691 4.470 -0.004 0.000 0.214 16 S C -0.019 174.733 174.600 0.252 0.000 0.980 16 S CA -0.851 57.418 58.200 0.116 0.000 0.907 16 S CB -0.508 62.763 63.200 0.119 0.000 0.790 16 S HN 0.516 nan 8.310 nan 0.000 0.510 17 W N 4.361 125.650 121.300 -0.019 0.000 2.223 17 W HA 0.483 5.142 4.660 -0.001 0.000 0.334 17 W C 1.132 177.654 176.519 0.006 0.000 1.334 17 W CA -1.228 56.109 57.345 -0.012 0.000 1.246 17 W CB 0.073 29.517 29.460 -0.028 0.000 1.184 17 W HN 0.346 nan 8.180 nan 0.000 0.563 18 S N 0.747 116.566 115.700 0.198 0.000 2.686 18 S HA 0.315 4.783 4.470 -0.004 0.000 0.270 18 S C 0.739 175.421 174.600 0.137 0.000 1.194 18 S CA -0.697 57.577 58.200 0.124 0.000 0.990 18 S CB 0.980 64.217 63.200 0.062 0.000 1.029 18 S HN 0.249 nan 8.310 nan 0.000 0.560 19 V N 1.300 121.279 119.914 0.108 0.000 2.407 19 V HA -0.133 3.984 4.120 -0.004 0.000 0.248 19 V C 2.109 178.262 176.094 0.099 0.000 1.055 19 V CA 2.120 64.493 62.300 0.120 0.000 1.049 19 V CB -0.978 30.902 31.823 0.095 0.000 0.662 19 V HN 0.806 nan 8.190 nan 0.000 0.455 20 D N -0.100 120.332 120.400 0.054 0.000 2.144 20 D HA -0.147 4.491 4.640 -0.004 0.000 0.200 20 D C 1.897 178.183 176.300 -0.023 0.000 0.978 20 D CA 1.267 55.277 54.000 0.017 0.000 0.833 20 D CB -0.264 40.535 40.800 -0.003 0.000 0.961 20 D HN 0.428 nan 8.370 nan 0.000 0.470 21 D N 0.450 120.814 120.400 -0.059 0.000 2.117 21 D HA -0.100 4.538 4.640 -0.004 0.000 0.197 21 D C 2.320 178.529 176.300 -0.152 0.000 0.987 21 D CA 0.469 54.327 54.000 -0.237 0.000 0.829 21 D CB -0.105 40.449 40.800 -0.411 0.000 0.961 21 D HN 0.076 nan 8.370 nan 0.000 0.460 22 V N 1.044 121.025 119.914 0.112 0.000 2.343 22 V HA -0.208 3.909 4.120 -0.004 0.000 0.247 22 V C 2.547 178.739 176.094 0.163 0.000 1.051 22 V CA 1.548 64.025 62.300 0.294 0.000 1.036 22 V CB -0.505 31.533 31.823 0.359 0.000 0.654 22 V HN 0.128 nan 8.190 nan 0.000 0.451 23 S N 0.734 116.489 115.700 0.092 0.000 2.370 23 S HA -0.207 4.261 4.470 -0.004 0.000 0.226 23 S C 1.862 176.447 174.600 -0.024 0.000 1.033 23 S CA 1.663 59.884 58.200 0.035 0.000 1.011 23 S CB -0.471 62.756 63.200 0.046 0.000 0.852 23 S HN 0.642 nan 8.310 nan 0.000 0.457 24 N N 1.119 119.799 118.700 -0.033 0.000 2.142 24 N HA -0.053 4.685 4.740 -0.004 0.000 0.186 24 N C 1.459 176.939 175.510 -0.049 0.000 1.023 24 N CA 0.915 53.928 53.050 -0.062 0.000 0.852 24 N CB -0.665 37.765 38.487 -0.095 0.000 0.998 24 N HN 0.428 nan 8.380 nan 0.000 0.424 25 F N 2.225 122.075 119.950 -0.167 0.000 2.095 25 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 25 F C 1.991 177.738 175.800 -0.087 0.000 1.104 25 F CA 1.130 59.065 58.000 -0.108 0.000 1.232 25 F CB -0.295 38.705 39.000 0.000 0.000 0.987 25 F HN -0.134 nan 8.300 nan 0.000 0.475 26 I N 0.628 120.936 120.570 -0.437 0.000 2.163 26 I HA -0.242 3.925 4.170 -0.004 0.000 0.240 26 I C 2.637 178.541 176.117 -0.357 0.000 1.081 26 I CA 1.467 62.419 61.300 -0.580 0.000 1.353 26 I CB -1.406 36.219 38.000 -0.624 0.000 1.054 26 I HN 0.206 nan 8.210 nan 0.000 0.407 27 R N 0.921 121.286 120.500 -0.225 0.000 2.127 27 R HA -0.179 4.158 4.340 -0.004 0.000 0.238 27 R C 1.743 177.942 176.300 -0.169 0.000 1.134 27 R CA 1.414 57.415 56.100 -0.166 0.000 0.975 27 R CB 0.047 30.285 30.300 -0.105 0.000 0.865 27 R HN 0.454 nan 8.270 nan 0.000 0.447 28 E N 0.131 120.226 120.200 -0.176 0.000 2.479 28 E HA -0.040 4.307 4.350 -0.004 0.000 0.193 28 E C -0.317 176.186 176.600 -0.161 0.000 1.049 28 E CA -0.353 55.965 56.400 -0.138 0.000 0.870 28 E CB 0.240 29.886 29.700 -0.091 0.000 0.944 28 E HN 0.070 nan 8.360 nan 0.000 0.492 29 L N 3.790 124.860 121.223 -0.257 0.000 2.562 29 L HA 0.069 4.406 4.340 -0.004 0.000 0.271 29 L C -2.076 174.714 176.870 -0.134 0.000 1.167 29 L CA -1.566 53.129 54.840 -0.243 0.000 0.917 29 L CB 0.008 41.862 42.059 -0.342 0.000 1.187 29 L HN -0.139 nan 8.230 nan 0.000 0.482 30 P HA 0.338 nan 4.420 nan 0.000 0.263 30 P C -0.173 177.101 177.300 -0.043 0.000 1.195 30 P CA 0.126 63.194 63.100 -0.054 0.000 0.762 30 P CB 0.719 32.402 31.700 -0.027 0.000 0.799 31 G N 0.861 109.629 108.800 -0.053 0.000 2.322 31 G HA2 0.138 4.095 3.960 -0.004 0.000 0.295 31 G HA3 0.138 4.095 3.960 -0.004 0.000 0.295 31 G C 0.011 174.873 174.900 -0.064 0.000 1.369 31 G CA -0.542 44.535 45.100 -0.038 0.000 0.821 31 G HN 0.398 nan 8.290 nan 0.000 0.536 32 C N 0.002 119.274 119.300 -0.047 0.000 2.626 32 C HA 0.347 4.804 4.460 -0.004 0.000 0.266 32 C C 0.992 175.923 174.990 -0.098 0.000 1.317 32 C CA 0.354 59.339 59.018 -0.055 0.000 1.716 32 C CB -1.733 25.995 27.740 -0.020 0.000 1.819 32 C HN 0.540 nan 8.230 nan 0.000 0.578 33 Q N -0.121 119.565 119.800 -0.190 0.000 2.683 33 Q HA 0.419 4.757 4.340 -0.004 0.000 0.302 33 Q C -1.484 174.185 176.000 -0.551 0.000 1.042 33 Q CA -0.630 54.977 55.803 -0.326 0.000 0.773 33 Q CB 1.508 30.054 28.738 -0.320 0.000 1.508 33 Q HN 0.082 nan 8.270 nan 0.000 0.459 34 D N -0.062 119.991 120.400 -0.578 0.000 2.620 34 D HA 0.236 4.874 4.640 -0.004 0.000 0.252 34 D C -1.121 174.909 176.300 -0.450 0.000 1.207 34 D CA -0.289 53.421 54.000 -0.485 0.000 0.884 34 D CB 0.850 41.516 40.800 -0.223 0.000 1.262 34 D HN 0.505 nan 8.370 nan 0.000 0.552 35 Y N 2.345 122.649 120.300 0.006 0.000 2.555 35 Y HA 0.123 4.671 4.550 -0.004 0.000 0.259 35 Y C 1.903 177.896 175.900 0.156 0.000 1.179 35 Y CA -0.367 57.795 58.100 0.104 0.000 1.230 35 Y CB 0.101 38.668 38.460 0.179 0.000 1.146 35 Y HN 0.306 nan 8.280 nan 0.000 0.526 36 V N 0.522 120.508 119.914 0.120 0.000 2.332 36 V HA -0.285 3.832 4.120 -0.004 0.000 0.248 36 V C 1.754 177.962 176.094 0.191 0.000 1.055 36 V CA 2.584 64.953 62.300 0.115 0.000 1.038 36 V CB -0.050 31.784 31.823 0.018 0.000 0.651 36 V HN 0.354 nan 8.190 nan 0.000 0.450 37 D N -0.183 120.304 120.400 0.145 0.000 2.123 37 D HA -0.174 4.463 4.640 -0.004 0.000 0.196 37 D C 1.915 178.308 176.300 0.154 0.000 0.992 37 D CA 1.725 55.799 54.000 0.123 0.000 0.833 37 D CB -0.419 40.430 40.800 0.083 0.000 0.954 37 D HN 0.580 nan 8.370 nan 0.000 0.455 38 D N -0.020 120.506 120.400 0.209 0.000 2.123 38 D HA -0.149 4.489 4.640 -0.004 0.000 0.196 38 D C 2.035 178.392 176.300 0.095 0.000 0.992 38 D CA 0.787 54.878 54.000 0.152 0.000 0.833 38 D CB -0.280 40.639 40.800 0.198 0.000 0.954 38 D HN 0.231 nan 8.370 nan 0.000 0.455 39 F N 0.995 120.993 119.950 0.081 0.000 2.163 39 F HA 0.021 4.545 4.527 -0.005 0.000 0.297 39 F C 2.502 178.340 175.800 0.064 0.000 1.094 39 F CA 0.296 58.343 58.000 0.078 0.000 1.290 39 F CB -0.478 38.585 39.000 0.104 0.000 1.017 39 F HN -0.119 nan 8.300 nan 0.000 0.483 40 I N -0.137 120.576 120.570 0.237 0.000 2.264 40 I HA -0.339 3.828 4.170 -0.004 0.000 0.248 40 I C 2.563 178.732 176.117 0.086 0.000 1.111 40 I CA 1.487 62.871 61.300 0.140 0.000 1.382 40 I CB -0.535 37.529 38.000 0.107 0.000 1.060 40 I HN 0.232 nan 8.210 nan 0.000 0.418 41 Q N 0.542 120.383 119.800 0.069 0.000 2.170 41 Q HA -0.232 4.106 4.340 -0.004 0.000 0.203 41 Q C 1.628 177.635 176.000 0.012 0.000 0.976 41 Q CA 1.234 57.057 55.803 0.034 0.000 0.858 41 Q CB 0.180 28.934 28.738 0.026 0.000 0.907 41 Q HN 0.455 nan 8.270 nan 0.000 0.433 42 Q N 0.418 120.216 119.800 -0.003 0.000 2.280 42 Q HA 0.045 4.383 4.340 -0.004 0.000 0.201 42 Q C -0.727 175.270 176.000 -0.005 0.000 0.890 42 Q CA 0.281 56.065 55.803 -0.032 0.000 0.947 42 Q CB 0.574 29.248 28.738 -0.106 0.000 1.081 42 Q HN 0.456 nan 8.270 nan 0.000 0.502 43 E N 0.941 121.161 120.200 0.034 0.000 2.252 43 E HA -0.191 4.156 4.350 -0.004 0.000 0.218 43 E C -0.518 176.120 176.600 0.063 0.000 1.253 43 E CA 0.113 56.543 56.400 0.050 0.000 0.705 43 E CB -1.203 28.515 29.700 0.029 0.000 1.172 43 E HN 0.233 nan 8.360 nan 0.000 0.369 44 I N 2.780 123.415 120.570 0.108 0.000 2.308 44 I HA 0.074 4.242 4.170 -0.004 0.000 0.293 44 I C 1.069 177.300 176.117 0.190 0.000 1.078 44 I CA -0.105 61.284 61.300 0.148 0.000 1.292 44 I CB -0.232 37.921 38.000 0.254 0.000 1.423 44 I HN 0.197 nan 8.210 nan 0.000 0.493 45 D N 4.498 124.981 120.400 0.138 0.000 2.539 45 D HA 0.268 4.906 4.640 -0.004 0.000 0.276 45 D C 1.311 177.707 176.300 0.160 0.000 1.206 45 D CA -0.522 53.570 54.000 0.154 0.000 1.081 45 D CB 0.281 41.145 40.800 0.107 0.000 1.142 45 D HN 0.388 nan 8.370 nan 0.000 0.595 46 G N -0.933 107.970 108.800 0.172 0.000 2.446 46 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.217 46 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.217 46 G C 1.345 176.231 174.900 -0.023 0.000 1.168 46 G CA 0.927 46.073 45.100 0.078 0.000 0.771 46 G HN 0.550 nan 8.290 nan 0.000 0.551 47 Q N 0.162 119.962 119.800 -0.001 0.000 2.061 47 Q HA -0.064 4.273 4.340 -0.004 0.000 0.204 47 Q C 3.039 179.027 176.000 -0.020 0.000 0.984 47 Q CA 1.379 57.168 55.803 -0.024 0.000 0.846 47 Q CB -0.298 28.434 28.738 -0.009 0.000 0.902 47 Q HN 0.489 nan 8.270 nan 0.000 0.421 48 A N 0.790 123.613 122.820 0.005 0.000 1.930 48 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 48 A C 2.044 179.637 177.584 0.014 0.000 1.175 48 A CA 1.022 53.056 52.037 -0.004 0.000 0.627 48 A CB -0.567 18.439 19.000 0.009 0.000 0.815 48 A HN 0.335 nan 8.150 nan 0.000 0.443 49 L N -0.188 121.071 121.223 0.060 0.000 2.079 49 L HA -0.107 4.230 4.340 -0.004 0.000 0.210 49 L C 2.191 179.073 176.870 0.020 0.000 1.081 49 L CA 1.619 56.518 54.840 0.098 0.000 0.752 49 L CB -0.434 41.697 42.059 0.120 0.000 0.896 49 L HN 0.404 nan 8.230 nan 0.000 0.433 50 L N -1.354 119.840 121.223 -0.047 0.000 2.201 50 L HA -0.185 4.153 4.340 -0.004 0.000 0.212 50 L C 2.133 178.988 176.870 -0.025 0.000 1.105 50 L CA 0.893 55.694 54.840 -0.066 0.000 0.775 50 L CB -0.358 41.642 42.059 -0.099 0.000 0.913 50 L HN 0.300 nan 8.230 nan 0.000 0.440 51 L N -0.944 120.265 121.223 -0.022 0.000 2.529 51 L HA 0.056 4.393 4.340 -0.004 0.000 0.223 51 L C 0.527 177.394 176.870 -0.004 0.000 1.113 51 L CA -0.381 54.446 54.840 -0.022 0.000 0.861 51 L CB 0.144 42.165 42.059 -0.063 0.000 1.012 51 L HN 0.113 nan 8.230 nan 0.000 0.461 52 L N 1.809 123.043 121.223 0.017 0.000 2.433 52 L HA 0.194 4.532 4.340 -0.004 0.000 0.275 52 L C -0.003 176.983 176.870 0.192 0.000 1.128 52 L CA 0.696 55.584 54.840 0.081 0.000 0.875 52 L CB -0.147 41.959 42.059 0.080 0.000 1.171 52 L HN -0.062 nan 8.230 nan 0.000 0.463 53 K N 3.328 123.954 120.400 0.377 0.000 2.346 53 K HA 0.319 4.637 4.320 -0.004 0.000 0.238 53 K C 0.869 177.506 176.600 0.062 0.000 1.039 53 K CA -0.746 55.639 56.287 0.163 0.000 0.861 53 K CB 1.072 33.622 32.500 0.084 0.000 1.278 53 K HN 0.387 nan 8.250 nan 0.000 0.460 54 E N 1.202 121.402 120.200 -0.000 0.000 2.114 54 E HA -0.273 4.074 4.350 -0.004 0.000 0.199 54 E C 1.575 178.126 176.600 -0.081 0.000 1.008 54 E CA 2.230 58.613 56.400 -0.028 0.000 0.810 54 E CB -0.144 29.540 29.700 -0.028 0.000 0.739 54 E HN 0.586 nan 8.360 nan 0.000 0.456 55 K N -0.016 120.279 120.400 -0.175 0.000 2.103 55 K HA -0.220 4.098 4.320 -0.004 0.000 0.207 55 K C 1.669 178.133 176.600 -0.226 0.000 1.048 55 K CA 1.957 58.103 56.287 -0.234 0.000 0.930 55 K CB -0.437 31.862 32.500 -0.336 0.000 0.716 55 K HN 0.326 nan 8.250 nan 0.000 0.444 56 H N 0.782 119.832 119.070 -0.034 0.000 2.333 56 H HA 0.071 4.624 4.556 -0.004 0.000 0.302 56 H C 2.178 177.463 175.328 -0.071 0.000 1.075 56 H CA 1.480 57.498 56.048 -0.049 0.000 1.348 56 H CB -0.075 29.657 29.762 -0.050 0.000 1.393 56 H HN -0.015 nan 8.280 nan 0.000 0.509 57 L N 0.009 121.258 121.223 0.044 0.000 2.046 57 L HA -0.169 4.169 4.340 -0.004 0.000 0.208 57 L C 2.188 179.029 176.870 -0.048 0.000 1.077 57 L CA 0.777 55.596 54.840 -0.035 0.000 0.747 57 L CB -0.284 41.761 42.059 -0.024 0.000 0.896 57 L HN 0.170 nan 8.230 nan 0.000 0.432 58 V N -0.336 119.554 119.914 -0.040 0.000 2.300 58 V HA -0.149 3.969 4.120 -0.004 0.000 0.241 58 V C 1.979 178.053 176.094 -0.034 0.000 1.034 58 V CA 1.624 63.900 62.300 -0.041 0.000 1.021 58 V CB -0.524 31.274 31.823 -0.041 0.000 0.662 58 V HN 0.446 nan 8.190 nan 0.000 0.458 59 N N 0.399 119.078 118.700 -0.036 0.000 2.459 59 N HA 0.089 4.827 4.740 -0.004 0.000 0.181 59 N C 0.499 176.001 175.510 -0.013 0.000 1.046 59 N CA 0.944 53.977 53.050 -0.028 0.000 0.904 59 N CB -0.017 38.447 38.487 -0.038 0.000 0.964 59 N HN 0.529 nan 8.380 nan 0.000 0.444 65 L N 2.258 123.469 121.223 -0.020 0.000 2.083 65 L HA -0.069 4.269 4.340 -0.004 0.000 0.209 65 L C 1.839 178.701 176.870 -0.013 0.000 1.083 65 L CA 2.949 57.777 54.840 -0.020 0.000 0.752 65 L CB -0.749 41.302 42.059 -0.014 0.000 0.899 65 L HN 0.966 nan 8.230 nan 0.000 0.433 66 G N -0.377 108.421 108.800 -0.003 0.000 2.480 66 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.216 66 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.216 66 G C -0.536 174.368 174.900 0.006 0.000 1.200 66 G CA 0.979 46.084 45.100 0.007 0.000 0.782 66 G HN 0.371 nan 8.290 nan 0.000 0.554 67 P HA -0.034 nan 4.420 nan 0.000 0.215 67 P C 2.239 179.501 177.300 -0.062 0.000 1.153 67 P CA 2.014 65.097 63.100 -0.028 0.000 0.853 67 P CB -0.161 31.483 31.700 -0.093 0.000 0.788 68 A N 0.013 122.791 122.820 -0.070 0.000 1.883 68 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 68 A C 2.419 180.009 177.584 0.011 0.000 1.186 68 A CA 1.912 53.928 52.037 -0.035 0.000 0.624 68 A CB -1.278 17.700 19.000 -0.037 0.000 0.822 68 A HN 0.043 nan 8.150 nan 0.000 0.444 69 R N -0.028 120.476 120.500 0.008 0.000 2.081 69 R HA -0.161 4.176 4.340 -0.004 0.000 0.235 69 R C 2.031 178.353 176.300 0.037 0.000 1.131 69 R CA 1.921 58.034 56.100 0.021 0.000 0.960 69 R CB -0.247 30.061 30.300 0.013 0.000 0.856 69 R HN 0.540 nan 8.270 nan 0.000 0.436 70 K N 0.077 120.500 120.400 0.038 0.000 2.097 70 K HA -0.079 4.239 4.320 -0.004 0.000 0.205 70 K C 2.096 178.743 176.600 0.079 0.000 1.050 70 K CA 1.464 57.783 56.287 0.054 0.000 0.938 70 K CB -0.083 32.448 32.500 0.051 0.000 0.718 70 K HN 0.238 nan 8.250 nan 0.000 0.442 71 I N 0.589 121.209 120.570 0.082 0.000 2.163 71 I HA -0.268 3.899 4.170 -0.004 0.000 0.240 71 I C 2.164 178.383 176.117 0.169 0.000 1.081 71 I CA 1.046 62.427 61.300 0.134 0.000 1.353 71 I CB -0.286 37.800 38.000 0.143 0.000 1.054 71 I HN -0.080 nan 8.210 nan 0.000 0.407 72 V N 1.220 121.210 119.914 0.125 0.000 2.332 72 V HA -0.337 3.781 4.120 -0.004 0.000 0.248 72 V C 2.693 178.836 176.094 0.082 0.000 1.055 72 V CA 2.091 64.453 62.300 0.104 0.000 1.038 72 V CB -1.134 30.733 31.823 0.072 0.000 0.651 72 V HN 0.518 nan 8.190 nan 0.000 0.450 73 A N -0.045 122.820 122.820 0.075 0.000 1.930 73 A HA -0.232 4.085 4.320 -0.004 0.000 0.217 73 A C 2.231 179.862 177.584 0.078 0.000 1.175 73 A CA 2.141 54.215 52.037 0.061 0.000 0.627 73 A CB -0.450 18.582 19.000 0.052 0.000 0.815 73 A HN 0.480 nan 8.150 nan 0.000 0.443 74 K N -0.019 120.457 120.400 0.126 0.000 2.026 74 K HA -0.057 4.261 4.320 -0.004 0.000 0.208 74 K C 1.699 178.381 176.600 0.137 0.000 1.048 74 K CA 1.816 58.210 56.287 0.178 0.000 0.929 74 K CB -0.758 31.926 32.500 0.307 0.000 0.713 74 K HN 0.159 nan 8.250 nan 0.000 0.439 75 V N 1.937 121.926 119.914 0.125 0.000 2.255 75 V HA -0.315 3.803 4.120 -0.004 0.000 0.247 75 V C 2.206 178.255 176.094 -0.075 0.000 1.051 75 V CA 2.448 64.724 62.300 -0.040 0.000 1.018 75 V CB -0.838 30.977 31.823 -0.013 0.000 0.641 75 V HN 0.615 nan 8.190 nan 0.000 0.445 76 E N 1.626 121.813 120.200 -0.022 0.000 2.153 76 E HA -0.210 4.138 4.350 -0.004 0.000 0.194 76 E C 2.079 178.662 176.600 -0.029 0.000 0.988 76 E CA 1.687 58.068 56.400 -0.031 0.000 0.811 76 E CB -0.693 29.002 29.700 -0.008 0.000 0.746 76 E HN 0.694 nan 8.360 nan 0.000 0.466 77 S N 1.000 116.698 115.700 -0.004 0.000 2.368 77 S HA -0.110 4.358 4.470 -0.004 0.000 0.224 77 S C 2.141 176.734 174.600 -0.011 0.000 1.029 77 S CA 0.945 59.148 58.200 0.005 0.000 0.988 77 S CB -0.652 62.568 63.200 0.033 0.000 0.838 77 S HN 0.312 nan 8.310 nan 0.000 0.462 78 I N 1.668 122.220 120.570 -0.030 0.000 2.226 78 I HA -0.079 4.088 4.170 -0.004 0.000 0.245 78 I C 1.865 177.926 176.117 -0.092 0.000 1.100 78 I CA 1.010 62.277 61.300 -0.055 0.000 1.374 78 I CB -0.294 37.634 38.000 -0.121 0.000 1.057 78 I HN 0.340 nan 8.210 nan 0.000 0.413 79 K N 0.000 120.322 120.400 -0.129 0.000 0.000 79 K HA 0.000 4.317 4.320 -0.004 0.000 0.000 79 K CA 0.000 56.208 56.287 -0.131 0.000 0.000 79 K CB 0.000 32.410 32.500 -0.151 0.000 0.000 79 K HN 0.000 nan 8.250 nan 0.000 0.000