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 2z5s_1_O DATA FIRST_RESID 21 DATA SEQUENCE GTQVHPRAPL LQILKVAGAQ EEVFTLKEVM HYLGQYIMMK QLYDKQRQHI DATA SEQUENCE VHCHDDPLGE LLEVGSFSVK NPSPVYEMLK RNLVIL 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 4.026 3.960 0.111 0.000 0.244 21 G C 0.000 174.920 174.900 0.033 0.000 0.946 21 G CA 0.000 45.117 45.100 0.029 0.000 0.502 22 T N 1.855 116.432 114.554 0.039 0.000 2.817 22 T HA 0.461 4.877 4.350 0.111 0.000 0.293 22 T C 0.339 175.074 174.700 0.059 0.000 0.964 22 T CA -0.276 61.849 62.100 0.042 0.000 1.085 22 T CB 1.454 70.347 68.868 0.040 0.000 0.921 22 T HN 0.566 nan 8.240 nan 0.000 0.502 23 Q N 1.305 121.140 119.800 0.058 0.000 2.230 23 Q HA 0.684 5.090 4.340 0.111 0.000 0.253 23 Q C -0.674 175.383 176.000 0.096 0.000 0.919 23 Q CA -1.071 54.779 55.803 0.078 0.000 0.908 23 Q CB 1.418 30.188 28.738 0.054 0.000 1.245 23 Q HN 0.519 nan 8.270 nan 0.000 0.437 24 V N -1.482 118.519 119.914 0.144 0.000 2.823 24 V HA 0.469 4.656 4.120 0.111 0.000 0.312 24 V C -0.990 175.260 176.094 0.261 0.000 1.072 24 V CA -0.938 61.459 62.300 0.162 0.000 0.937 24 V CB 1.834 33.735 31.823 0.130 0.000 1.013 24 V HN 1.002 nan 8.190 nan 0.000 0.430 25 H N 4.277 123.410 119.070 0.105 0.000 2.581 25 H HA 0.549 5.172 4.556 0.111 0.000 0.308 25 H C -2.646 172.730 175.328 0.081 0.000 1.040 25 H CA -2.389 53.731 56.048 0.121 0.000 1.231 25 H CB 2.237 32.044 29.762 0.076 0.000 1.396 25 H HN 0.576 nan 8.280 nan 0.000 0.467 26 P HA -0.046 nan 4.420 nan 0.000 0.272 26 P C -0.148 177.020 177.300 -0.220 0.000 1.223 26 P CA -0.421 62.643 63.100 -0.059 0.000 0.784 26 P CB 0.639 32.296 31.700 -0.071 0.000 0.923 27 R N 1.680 122.074 120.500 -0.177 0.000 2.694 27 R HA 0.322 4.728 4.340 0.111 0.000 0.268 27 R C 1.723 177.946 176.300 -0.129 0.000 1.061 27 R CA 0.709 56.706 56.100 -0.172 0.000 1.133 27 R CB -0.574 29.655 30.300 -0.118 0.000 1.020 27 R HN 0.657 nan 8.270 nan 0.000 0.475 28 A N 5.468 128.226 122.820 -0.103 0.000 1.881 28 A HA -0.140 4.246 4.320 0.111 0.000 0.219 28 A C -0.212 177.337 177.584 -0.058 0.000 1.215 28 A CA 2.040 54.044 52.037 -0.056 0.000 0.648 28 A CB -1.545 17.433 19.000 -0.037 0.000 0.832 28 A HN 0.849 nan 8.150 nan 0.000 0.455 29 P HA -0.084 nan 4.420 nan 0.000 0.223 29 P C 1.514 178.746 177.300 -0.113 0.000 1.151 29 P CA 1.032 64.086 63.100 -0.077 0.000 0.787 29 P CB -0.080 31.578 31.700 -0.069 0.000 0.788 30 L N -0.662 120.487 121.223 -0.125 0.000 2.102 30 L HA 0.049 4.455 4.340 0.111 0.000 0.202 30 L C 2.479 179.246 176.870 -0.171 0.000 1.076 30 L CA 1.238 55.979 54.840 -0.166 0.000 0.761 30 L CB -1.529 40.433 42.059 -0.162 0.000 0.921 30 L HN -0.193 nan 8.230 nan 0.000 0.444 31 L N -0.507 120.648 121.223 -0.114 0.000 2.021 31 L HA -0.328 4.079 4.340 0.111 0.000 0.215 31 L C 2.585 179.421 176.870 -0.058 0.000 1.074 31 L CA 1.918 56.725 54.840 -0.055 0.000 0.760 31 L CB -0.296 41.795 42.059 0.054 0.000 0.889 31 L HN 0.502 nan 8.230 nan 0.000 0.433 32 Q N -0.563 119.202 119.800 -0.058 0.000 2.170 32 Q HA -0.224 4.182 4.340 0.111 0.000 0.203 32 Q C 2.174 178.130 176.000 -0.073 0.000 0.976 32 Q CA 1.531 57.308 55.803 -0.044 0.000 0.858 32 Q CB -0.036 28.682 28.738 -0.033 0.000 0.907 32 Q HN 0.608 nan 8.270 nan 0.000 0.433 33 I N 0.398 120.864 120.570 -0.174 0.000 2.353 33 I HA -0.250 3.986 4.170 0.111 0.000 0.248 33 I C 2.021 178.014 176.117 -0.206 0.000 1.119 33 I CA 0.759 61.855 61.300 -0.341 0.000 1.417 33 I CB -0.023 37.576 38.000 -0.669 0.000 1.078 33 I HN 0.191 nan 8.210 nan 0.000 0.421 34 L N 0.216 121.328 121.223 -0.184 0.000 2.056 34 L HA -0.196 4.210 4.340 0.111 0.000 0.207 34 L C 2.433 179.219 176.870 -0.139 0.000 1.078 34 L CA 1.349 56.088 54.840 -0.169 0.000 0.749 34 L CB -0.694 41.164 42.059 -0.335 0.000 0.901 34 L HN 0.179 nan 8.230 nan 0.000 0.433 35 K N -0.118 120.240 120.400 -0.070 0.000 2.211 35 K HA -0.072 4.315 4.320 0.111 0.000 0.203 35 K C 2.067 178.680 176.600 0.023 0.000 1.050 35 K CA 0.845 57.114 56.287 -0.030 0.000 0.945 35 K CB -0.078 32.424 32.500 0.003 0.000 0.732 35 K HN 0.152 nan 8.250 nan 0.000 0.451 36 V N 1.392 121.350 119.914 0.074 0.000 2.515 36 V HA -0.186 4.000 4.120 0.111 0.000 0.250 36 V C 2.076 178.270 176.094 0.166 0.000 1.058 36 V CA 1.918 64.304 62.300 0.143 0.000 1.064 36 V CB -0.475 31.505 31.823 0.260 0.000 0.675 36 V HN 0.293 nan 8.190 nan 0.000 0.461 37 A N -0.926 122.020 122.820 0.209 0.000 2.259 37 A HA 0.435 4.822 4.320 0.111 0.000 0.208 37 A C 1.851 179.585 177.584 0.250 0.000 1.201 37 A CA 1.046 53.232 52.037 0.248 0.000 0.824 37 A CB -0.337 18.878 19.000 0.359 0.000 0.838 37 A HN 1.038 nan 8.150 nan 0.000 0.485 38 G N -2.112 106.763 108.800 0.126 0.000 2.231 38 G HA2 0.142 4.169 3.960 0.111 0.000 0.206 38 G HA3 0.142 4.169 3.960 0.111 0.000 0.206 38 G C 0.501 175.404 174.900 0.005 0.000 0.996 38 G CA 0.006 45.186 45.100 0.132 0.000 0.645 38 G HN 1.533 nan 8.290 nan 0.000 0.498 39 A N 0.062 122.660 122.820 -0.369 0.000 2.531 39 A HA 0.592 4.978 4.320 0.111 0.000 0.236 39 A C 1.107 178.606 177.584 -0.141 0.000 1.062 39 A CA 1.486 53.198 52.037 -0.540 0.000 0.760 39 A CB 0.265 18.816 19.000 -0.747 0.000 0.995 39 A HN 0.516 nan 8.150 nan 0.000 0.501 40 Q N 0.511 120.255 119.800 -0.094 0.000 2.369 40 Q HA 0.158 4.565 4.340 0.111 0.000 0.254 40 Q C 0.973 176.911 176.000 -0.104 0.000 0.858 40 Q CA 0.688 56.455 55.803 -0.061 0.000 0.961 40 Q CB 0.180 28.899 28.738 -0.031 0.000 1.119 40 Q HN 0.952 nan 8.270 nan 0.000 0.538 41 E N 1.686 121.755 120.200 -0.218 0.000 2.342 41 E HA 0.100 4.516 4.350 0.111 0.000 0.257 41 E C 0.299 176.691 176.600 -0.346 0.000 1.150 41 E CA 0.076 56.274 56.400 -0.337 0.000 0.926 41 E CB 0.298 29.703 29.700 -0.492 0.000 1.074 41 E HN 0.369 nan 8.360 nan 0.000 0.449 42 E N -1.260 118.765 120.200 -0.291 0.000 2.526 42 E HA 0.296 4.712 4.350 0.111 0.000 0.208 42 E C -0.225 176.284 176.600 -0.150 0.000 0.997 42 E CA -0.152 56.169 56.400 -0.131 0.000 0.961 42 E CB 0.713 30.277 29.700 -0.228 0.000 1.030 42 E HN 0.205 nan 8.360 nan 0.000 0.483 43 V N 1.663 121.367 119.914 -0.350 0.000 2.495 43 V HA 0.511 4.697 4.120 0.111 0.000 0.298 43 V C -1.139 174.731 176.094 -0.373 0.000 1.031 43 V CA -0.631 61.562 62.300 -0.180 0.000 0.871 43 V CB 0.891 32.629 31.823 -0.142 0.000 0.988 43 V HN 0.139 nan 8.190 nan 0.000 0.432 44 F N 1.302 121.283 119.950 0.052 0.000 2.664 44 F HA 0.716 5.312 4.527 0.114 0.000 0.329 44 F C 0.598 176.436 175.800 0.063 0.000 1.090 44 F CA -0.724 57.319 58.000 0.073 0.000 0.978 44 F CB 2.086 41.147 39.000 0.102 0.000 1.378 44 F HN 0.497 nan 8.300 nan 0.000 0.495 45 T N -1.400 113.325 114.554 0.284 0.000 2.936 45 T HA 0.394 4.810 4.350 0.111 0.000 0.282 45 T C 0.824 175.632 174.700 0.180 0.000 1.003 45 T CA -0.747 61.460 62.100 0.179 0.000 1.005 45 T CB 1.257 70.196 68.868 0.118 0.000 1.097 45 T HN 0.684 nan 8.240 nan 0.000 0.532 46 L N 0.639 121.935 121.223 0.122 0.000 2.079 46 L HA -0.103 4.303 4.340 0.111 0.000 0.210 46 L C 2.702 179.632 176.870 0.100 0.000 1.081 46 L CA 1.789 56.689 54.840 0.099 0.000 0.752 46 L CB -0.356 41.755 42.059 0.086 0.000 0.896 46 L HN 0.890 nan 8.230 nan 0.000 0.433 47 K N -0.567 119.895 120.400 0.102 0.000 2.305 47 K HA -0.126 4.260 4.320 0.111 0.000 0.199 47 K C 1.605 178.273 176.600 0.114 0.000 1.047 47 K CA 1.123 57.466 56.287 0.093 0.000 0.976 47 K CB -0.208 32.332 32.500 0.067 0.000 0.765 47 K HN 0.490 nan 8.250 nan 0.000 0.474 48 E N 1.394 121.692 120.200 0.164 0.000 2.230 48 E HA -0.073 4.344 4.350 0.111 0.000 0.192 48 E C 1.913 178.704 176.600 0.317 0.000 0.987 48 E CA 0.709 57.258 56.400 0.249 0.000 0.841 48 E CB -0.299 29.610 29.700 0.349 0.000 0.783 48 E HN 0.099 nan 8.360 nan 0.000 0.481 49 V N 1.734 121.752 119.914 0.173 0.000 2.295 49 V HA -0.263 3.924 4.120 0.111 0.000 0.246 49 V C 2.497 178.606 176.094 0.025 0.000 1.049 49 V CA 1.726 64.011 62.300 -0.024 0.000 1.024 49 V CB -0.424 31.341 31.823 -0.097 0.000 0.648 49 V HN 0.334 nan 8.190 nan 0.000 0.447 50 M N -0.637 118.993 119.600 0.050 0.000 2.175 50 M HA -0.130 4.417 4.480 0.111 0.000 0.264 50 M C 2.197 178.526 176.300 0.048 0.000 1.063 50 M CA 1.945 57.263 55.300 0.028 0.000 1.119 50 M CB -1.343 31.282 32.600 0.041 0.000 1.377 50 M HN 0.592 nan 8.290 nan 0.000 0.415 51 H N -0.044 119.011 119.070 -0.025 0.000 2.267 51 H HA -0.203 4.420 4.556 0.111 0.000 0.297 51 H C 1.733 177.005 175.328 -0.093 0.000 1.080 51 H CA 2.332 58.320 56.048 -0.100 0.000 1.278 51 H CB -0.318 29.323 29.762 -0.203 0.000 1.365 51 H HN 0.238 nan 8.280 nan 0.000 0.489 52 Y N -0.414 119.894 120.300 0.013 0.000 2.224 52 Y HA -0.142 4.474 4.550 0.110 0.000 0.289 52 Y C 2.466 178.342 175.900 -0.040 0.000 1.146 52 Y CA 1.064 59.143 58.100 -0.035 0.000 1.182 52 Y CB -0.530 37.963 38.460 0.054 0.000 0.983 52 Y HN 0.310 nan 8.280 nan 0.000 0.524 53 L N 0.076 121.349 121.223 0.085 0.000 1.989 53 L HA -0.089 4.318 4.340 0.111 0.000 0.211 53 L C 2.361 179.290 176.870 0.097 0.000 1.071 53 L CA 2.308 57.177 54.840 0.049 0.000 0.749 53 L CB -1.459 40.583 42.059 -0.029 0.000 0.890 53 L HN 0.210 nan 8.230 nan 0.000 0.431 54 G N -1.100 107.714 108.800 0.023 0.000 2.446 54 G HA2 -0.295 3.732 3.960 0.111 0.000 0.217 54 G HA3 -0.295 3.732 3.960 0.111 0.000 0.217 54 G C 1.371 176.265 174.900 -0.008 0.000 1.168 54 G CA 0.720 45.821 45.100 0.002 0.000 0.771 54 G HN 0.493 nan 8.290 nan 0.000 0.551 55 Q N -0.436 119.310 119.800 -0.090 0.000 2.135 55 Q HA -0.153 4.254 4.340 0.111 0.000 0.204 55 Q C 2.161 178.209 176.000 0.079 0.000 0.981 55 Q CA 1.389 57.159 55.803 -0.055 0.000 0.856 55 Q CB -0.685 27.984 28.738 -0.115 0.000 0.902 55 Q HN 0.720 nan 8.270 nan 0.000 0.425 56 Y N 0.900 121.214 120.300 0.023 0.000 2.145 56 Y HA -0.179 4.435 4.550 0.107 0.000 0.286 56 Y C 2.111 178.040 175.900 0.049 0.000 1.145 56 Y CA 1.321 59.446 58.100 0.042 0.000 1.148 56 Y CB -0.253 38.231 38.460 0.039 0.000 0.981 56 Y HN 0.001 nan 8.280 nan 0.000 0.507 57 I N -0.086 120.607 120.570 0.206 0.000 2.226 57 I HA -0.389 3.847 4.170 0.111 0.000 0.245 57 I C 2.423 178.602 176.117 0.103 0.000 1.100 57 I CA 1.705 63.093 61.300 0.148 0.000 1.374 57 I CB -0.424 37.704 38.000 0.213 0.000 1.057 57 I HN 0.318 nan 8.210 nan 0.000 0.413 58 M N -0.415 119.253 119.600 0.114 0.000 2.086 58 M HA -0.265 4.282 4.480 0.111 0.000 0.261 58 M C 2.533 178.859 176.300 0.044 0.000 1.067 58 M CA 1.914 57.304 55.300 0.150 0.000 1.116 58 M CB -0.558 32.088 32.600 0.078 0.000 1.348 58 M HN 0.328 nan 8.290 nan 0.000 0.407 59 M N 0.619 120.195 119.600 -0.039 0.000 2.080 59 M HA -0.204 4.343 4.480 0.111 0.000 0.260 59 M C 1.576 177.778 176.300 -0.163 0.000 1.068 59 M CA 1.840 57.083 55.300 -0.094 0.000 1.109 59 M CB -0.035 32.497 32.600 -0.112 0.000 1.342 59 M HN 0.084 nan 8.290 nan 0.000 0.405 60 K N -0.060 120.170 120.400 -0.283 0.000 2.444 60 K HA 0.022 4.408 4.320 0.111 0.000 0.193 60 K C -0.142 176.345 176.600 -0.189 0.000 1.024 60 K CA 0.012 56.130 56.287 -0.282 0.000 1.077 60 K CB 0.336 32.557 32.500 -0.464 0.000 0.833 60 K HN 0.358 nan 8.250 nan 0.000 0.517 61 Q N 0.137 119.845 119.800 -0.154 0.000 2.463 61 Q HA -0.202 4.204 4.340 0.111 0.000 0.299 61 Q C 0.491 176.341 176.000 -0.250 0.000 1.353 61 Q CA 0.581 56.245 55.803 -0.233 0.000 0.828 61 Q CB -2.062 26.535 28.738 -0.235 0.000 1.157 61 Q HN 0.433 nan 8.270 nan 0.000 0.436 62 L N -0.814 120.339 121.223 -0.116 0.000 2.375 62 L HA -0.009 4.397 4.340 0.111 0.000 0.215 62 L C 1.187 178.057 176.870 0.001 0.000 1.108 62 L CA 0.366 55.184 54.840 -0.037 0.000 0.830 62 L CB -0.198 41.889 42.059 0.046 0.000 0.959 62 L HN 0.386 nan 8.230 nan 0.000 0.457 63 Y N -0.546 119.736 120.300 -0.031 0.000 2.326 63 Y HA 0.337 4.951 4.550 0.106 0.000 0.333 63 Y C 0.042 175.943 175.900 0.002 0.000 1.240 63 Y CA -1.817 56.245 58.100 -0.063 0.000 1.365 63 Y CB -0.046 38.362 38.460 -0.086 0.000 1.289 63 Y HN -0.090 nan 8.280 nan 0.000 0.548 64 D N 1.516 121.994 120.400 0.131 0.000 2.389 64 D HA 0.044 4.751 4.640 0.111 0.000 0.247 64 D C 1.028 177.388 176.300 0.099 0.000 1.128 64 D CA -0.101 53.959 54.000 0.101 0.000 0.884 64 D CB 1.438 42.295 40.800 0.095 0.000 1.194 64 D HN 0.580 nan 8.370 nan 0.000 0.441 65 K N 2.050 122.451 120.400 0.002 0.000 2.148 65 K HA -0.089 4.297 4.320 0.111 0.000 0.204 65 K C 1.339 177.986 176.600 0.078 0.000 1.050 65 K CA 1.509 57.816 56.287 0.032 0.000 0.942 65 K CB -0.141 32.339 32.500 -0.034 0.000 0.724 65 K HN 0.682 nan 8.250 nan 0.000 0.446 66 Q N -1.087 118.745 119.800 0.054 0.000 2.282 66 Q HA 0.276 4.682 4.340 0.111 0.000 0.206 66 Q C 0.178 176.213 176.000 0.059 0.000 0.878 66 Q CA 0.091 55.924 55.803 0.050 0.000 0.944 66 Q CB 0.784 29.541 28.738 0.032 0.000 1.100 66 Q HN 0.127 nan 8.270 nan 0.000 0.509 67 R N 1.132 121.664 120.500 0.053 0.000 2.928 67 R HA 0.149 4.555 4.340 0.111 0.000 0.248 67 R C 0.118 176.388 176.300 -0.050 0.000 1.796 67 R CA 0.035 56.146 56.100 0.018 0.000 1.477 67 R CB 0.692 30.953 30.300 -0.066 0.000 1.484 67 R HN 0.155 nan 8.270 nan 0.000 0.623 68 Q N -0.011 119.833 119.800 0.073 0.000 2.541 68 Q HA -0.153 4.254 4.340 0.111 0.000 0.215 68 Q C 0.944 176.925 176.000 -0.032 0.000 0.977 68 Q CA 1.281 57.124 55.803 0.066 0.000 0.934 68 Q CB 0.038 28.773 28.738 -0.005 0.000 0.988 68 Q HN 0.690 nan 8.270 nan 0.000 0.521 69 H N -1.576 117.457 119.070 -0.061 0.000 2.535 69 H HA 0.109 4.697 4.556 0.053 0.000 0.273 69 H C 0.416 175.637 175.328 -0.179 0.000 0.983 69 H CA -0.145 55.841 56.048 -0.103 0.000 1.238 69 H CB 0.249 29.972 29.762 -0.066 0.000 1.412 69 H HN -0.012 nan 8.280 nan 0.000 0.562 70 I N 2.798 123.006 120.570 -0.604 0.000 2.352 70 I HA 0.136 4.373 4.170 0.111 0.000 0.290 70 I C -0.316 175.519 176.117 -0.472 0.000 1.036 70 I CA -0.773 60.188 61.300 -0.565 0.000 1.336 70 I CB 1.356 39.017 38.000 -0.564 0.000 1.407 70 I HN 0.075 nan 8.210 nan 0.000 0.497 71 V N 6.564 126.098 119.914 -0.634 0.000 2.384 71 V HA 0.278 4.464 4.120 0.111 0.000 0.287 71 V C 0.087 175.961 176.094 -0.367 0.000 1.020 71 V CA -0.735 61.274 62.300 -0.484 0.000 0.850 71 V CB 1.264 32.656 31.823 -0.719 0.000 0.987 71 V HN 0.543 nan 8.190 nan 0.000 0.436 72 H N 4.125 123.169 119.070 -0.044 0.000 2.761 72 H HA 0.198 4.832 4.556 0.130 0.000 0.284 72 H C 0.413 175.751 175.328 0.017 0.000 1.105 72 H CA -0.279 55.798 56.048 0.049 0.000 1.352 72 H CB 1.124 30.924 29.762 0.062 0.000 1.423 72 H HN 0.927 nan 8.280 nan 0.000 0.464 73 C N 1.946 121.351 119.300 0.174 0.000 2.994 73 C HA 0.114 4.640 4.460 0.111 0.000 0.284 73 C C 2.015 177.047 174.990 0.071 0.000 1.404 73 C CA -0.652 58.435 59.018 0.115 0.000 1.775 73 C CB -1.452 26.407 27.740 0.197 0.000 2.458 73 C HN 0.853 nan 8.230 nan 0.000 0.593 74 H N 0.156 119.291 119.070 0.109 0.000 2.423 74 H HA -0.017 4.603 4.556 0.106 0.000 0.297 74 H C -0.050 175.311 175.328 0.055 0.000 1.075 74 H CA 1.595 57.689 56.048 0.077 0.000 1.342 74 H CB -0.237 29.569 29.762 0.074 0.000 1.395 74 H HN 0.363 nan 8.280 nan 0.000 0.530 75 D N 0.782 121.003 120.400 -0.297 0.000 2.615 75 D HA 0.194 4.900 4.640 0.111 0.000 0.236 75 D C -0.868 175.387 176.300 -0.075 0.000 1.233 75 D CA 0.019 53.941 54.000 -0.129 0.000 0.829 75 D CB 0.147 40.842 40.800 -0.175 0.000 1.024 75 D HN 0.437 nan 8.370 nan 0.000 0.490 76 D N -1.791 118.592 120.400 -0.028 0.000 2.732 76 D HA 0.255 4.962 4.640 0.111 0.000 0.229 76 D C -1.809 174.525 176.300 0.056 0.000 1.152 76 D CA -1.990 52.027 54.000 0.029 0.000 0.854 76 D CB 2.183 43.017 40.800 0.057 0.000 1.590 76 D HN -0.287 nan 8.370 nan 0.000 0.468 77 P HA -0.162 nan 4.420 nan 0.000 0.216 77 P C 1.449 178.755 177.300 0.009 0.000 1.154 77 P CA 0.569 63.691 63.100 0.035 0.000 0.865 77 P CB 0.148 31.870 31.700 0.036 0.000 0.789 78 L N -0.170 121.074 121.223 0.034 0.000 2.013 78 L HA -0.136 4.271 4.340 0.111 0.000 0.212 78 L C 2.314 179.194 176.870 0.017 0.000 1.073 78 L CA 2.592 57.431 54.840 -0.002 0.000 0.753 78 L CB -1.648 40.473 42.059 0.102 0.000 0.890 78 L HN -0.007 nan 8.230 nan 0.000 0.432 79 G N -1.270 107.567 108.800 0.063 0.000 2.469 79 G HA2 -0.301 3.726 3.960 0.111 0.000 0.220 79 G HA3 -0.301 3.726 3.960 0.111 0.000 0.220 79 G C 1.441 176.359 174.900 0.031 0.000 1.136 79 G CA 0.981 46.121 45.100 0.068 0.000 0.759 79 G HN 0.592 nan 8.290 nan 0.000 0.562 80 E N -0.201 120.010 120.200 0.017 0.000 2.106 80 E HA -0.003 4.413 4.350 0.111 0.000 0.192 80 E C 2.548 179.133 176.600 -0.024 0.000 0.984 80 E CA 0.281 56.681 56.400 0.000 0.000 0.806 80 E CB -0.129 29.571 29.700 -0.001 0.000 0.750 80 E HN 0.398 nan 8.360 nan 0.000 0.458 81 L N 0.514 121.710 121.223 -0.045 0.000 1.976 81 L HA -0.201 4.205 4.340 0.111 0.000 0.209 81 L C 2.403 179.226 176.870 -0.080 0.000 1.071 81 L CA 1.107 55.902 54.840 -0.074 0.000 0.746 81 L CB -0.270 41.724 42.059 -0.109 0.000 0.890 81 L HN 0.180 nan 8.230 nan 0.000 0.432 82 L N -0.959 120.210 121.223 -0.089 0.000 2.201 82 L HA -0.153 4.254 4.340 0.111 0.000 0.212 82 L C 0.804 177.633 176.870 -0.069 0.000 1.105 82 L CA 0.726 55.493 54.840 -0.121 0.000 0.775 82 L CB -0.346 41.611 42.059 -0.171 0.000 0.913 82 L HN 0.357 nan 8.230 nan 0.000 0.440 83 E N -1.249 118.934 120.200 -0.029 0.000 3.413 83 E HA -0.172 4.244 4.350 0.111 0.000 0.300 83 E C -0.332 176.278 176.600 0.016 0.000 0.891 83 E CA 0.478 56.874 56.400 -0.006 0.000 1.050 83 E CB -1.852 27.839 29.700 -0.015 0.000 1.534 83 E HN 0.439 nan 8.360 nan 0.000 0.436 84 V N -4.292 115.642 119.914 0.034 0.000 2.914 84 V HA 0.809 4.995 4.120 0.111 0.000 0.314 84 V C 1.118 177.280 176.094 0.113 0.000 1.084 84 V CA -0.130 62.213 62.300 0.071 0.000 0.963 84 V CB 2.006 33.883 31.823 0.089 0.000 1.025 84 V HN 0.036 nan 8.190 nan 0.000 0.432 85 G N 0.851 109.727 108.800 0.126 0.000 2.683 85 G HA2 0.328 4.354 3.960 0.111 0.000 0.213 85 G HA3 0.328 4.354 3.960 0.111 0.000 0.213 85 G C 0.547 175.583 174.900 0.227 0.000 1.142 85 G CA 0.819 46.032 45.100 0.188 0.000 0.793 85 G HN 1.225 nan 8.290 nan 0.000 0.534 86 S N -0.943 114.854 115.700 0.162 0.000 2.533 86 S HA 0.685 5.222 4.470 0.111 0.000 0.271 86 S C -1.312 173.377 174.600 0.147 0.000 1.143 86 S CA -0.947 57.305 58.200 0.087 0.000 0.891 86 S CB 1.153 64.348 63.200 -0.007 0.000 1.105 86 S HN 0.636 nan 8.310 nan 0.000 0.468 87 F N 1.314 121.228 119.950 -0.061 0.000 2.664 87 F HA 0.871 5.437 4.527 0.066 0.000 0.317 87 F C -0.732 175.040 175.800 -0.046 0.000 1.108 87 F CA -0.797 57.181 58.000 -0.036 0.000 0.957 87 F CB 1.412 40.402 39.000 -0.017 0.000 1.365 87 F HN 0.496 nan 8.300 nan 0.000 0.475 88 S N 1.000 116.728 115.700 0.047 0.000 2.473 88 S HA 0.517 5.053 4.470 0.111 0.000 0.307 88 S C 0.302 174.984 174.600 0.136 0.000 1.094 88 S CA -0.605 57.578 58.200 -0.028 0.000 1.070 88 S CB 1.642 64.913 63.200 0.118 0.000 1.019 88 S HN 0.658 nan 8.310 nan 0.000 0.480 89 V N 6.084 126.020 119.914 0.036 0.000 2.626 89 V HA -0.065 4.122 4.120 0.111 0.000 0.252 89 V C 2.027 178.213 176.094 0.153 0.000 1.067 89 V CA 1.455 63.845 62.300 0.149 0.000 1.081 89 V CB -0.459 31.405 31.823 0.068 0.000 0.686 89 V HN 0.788 nan 8.190 nan 0.000 0.468 90 K N 0.567 121.044 120.400 0.129 0.000 2.486 90 K HA -0.006 4.381 4.320 0.111 0.000 0.194 90 K C 0.665 177.325 176.600 0.100 0.000 1.033 90 K CA 0.481 56.814 56.287 0.077 0.000 1.004 90 K CB -0.042 32.448 32.500 -0.017 0.000 0.798 90 K HN 0.347 nan 8.250 nan 0.000 0.495 91 N N 0.647 119.436 118.700 0.148 0.000 2.726 91 N HA 0.110 4.917 4.740 0.111 0.000 0.253 91 N C -2.568 173.066 175.510 0.206 0.000 1.530 91 N CA -1.734 51.405 53.050 0.149 0.000 0.772 91 N CB 1.082 39.641 38.487 0.120 0.000 1.220 91 N HN -0.170 nan 8.380 nan 0.000 0.508 92 P HA 0.201 nan 4.420 nan 0.000 0.262 92 P C 0.672 178.073 177.300 0.168 0.000 1.304 92 P CA 0.077 63.316 63.100 0.231 0.000 0.859 92 P CB 0.411 32.264 31.700 0.255 0.000 1.310 93 S N 1.858 117.680 115.700 0.204 0.000 2.380 93 S HA -0.125 4.411 4.470 0.111 0.000 0.229 93 S C -0.513 174.120 174.600 0.055 0.000 1.043 93 S CA 1.801 60.107 58.200 0.177 0.000 1.038 93 S CB -2.063 61.200 63.200 0.105 0.000 0.872 93 S HN 0.336 nan 8.310 nan 0.000 0.456 94 P HA -0.052 nan 4.420 nan 0.000 0.217 94 P C 1.495 178.633 177.300 -0.271 0.000 1.148 94 P CA 0.727 63.741 63.100 -0.144 0.000 0.828 94 P CB -0.111 31.480 31.700 -0.182 0.000 0.783 95 V N -1.799 117.866 119.914 -0.414 0.000 2.323 95 V HA -0.238 3.949 4.120 0.111 0.000 0.244 95 V C 2.137 178.009 176.094 -0.371 0.000 1.041 95 V CA 1.728 63.720 62.300 -0.513 0.000 1.025 95 V CB -1.388 30.029 31.823 -0.677 0.000 0.656 95 V HN 0.063 nan 8.190 nan 0.000 0.451 96 Y N 0.150 120.385 120.300 -0.107 0.000 2.274 96 Y HA -0.203 4.403 4.550 0.093 0.000 0.290 96 Y C 2.577 178.438 175.900 -0.065 0.000 1.145 96 Y CA 1.570 59.630 58.100 -0.067 0.000 1.203 96 Y CB -0.190 38.246 38.460 -0.040 0.000 0.984 96 Y HN 0.241 nan 8.280 nan 0.000 0.533 97 E N 0.030 120.267 120.200 0.061 0.000 2.072 97 E HA -0.193 4.224 4.350 0.111 0.000 0.191 97 E C 2.256 178.838 176.600 -0.029 0.000 0.985 97 E CA 0.956 57.365 56.400 0.015 0.000 0.801 97 E CB -0.307 29.393 29.700 0.001 0.000 0.750 97 E HN 0.242 nan 8.360 nan 0.000 0.452 98 M N 0.119 119.672 119.600 -0.079 0.000 2.108 98 M HA -0.183 4.363 4.480 0.111 0.000 0.261 98 M C 1.834 178.083 176.300 -0.085 0.000 1.066 98 M CA 1.589 56.828 55.300 -0.101 0.000 1.107 98 M CB -0.481 32.024 32.600 -0.159 0.000 1.356 98 M HN 0.198 nan 8.290 nan 0.000 0.406 99 L N -0.074 121.101 121.223 -0.080 0.000 2.093 99 L HA -0.211 4.195 4.340 0.111 0.000 0.208 99 L C 2.411 179.268 176.870 -0.022 0.000 1.085 99 L CA 1.101 55.906 54.840 -0.058 0.000 0.755 99 L CB -0.611 41.420 42.059 -0.046 0.000 0.904 99 L HN 0.289 nan 8.230 nan 0.000 0.435 100 K N -0.003 120.396 120.400 -0.001 0.000 2.211 100 K HA -0.123 4.263 4.320 0.111 0.000 0.203 100 K C 2.123 178.715 176.600 -0.012 0.000 1.050 100 K CA 0.983 57.273 56.287 0.004 0.000 0.945 100 K CB -0.088 32.422 32.500 0.016 0.000 0.732 100 K HN 0.304 nan 8.250 nan 0.000 0.451 101 R N 0.324 120.808 120.500 -0.026 0.000 2.240 101 R HA 0.073 4.480 4.340 0.111 0.000 0.203 101 R C 1.108 177.381 176.300 -0.045 0.000 1.011 101 R CA 0.538 56.618 56.100 -0.033 0.000 1.007 101 R CB 0.170 30.447 30.300 -0.037 0.000 0.911 101 R HN 0.192 nan 8.270 nan 0.000 0.468 102 N N -0.153 118.515 118.700 -0.054 0.000 2.177 102 N HA 0.152 4.958 4.740 0.111 0.000 0.218 102 N C -0.652 174.815 175.510 -0.071 0.000 1.182 102 N CA 0.164 53.171 53.050 -0.072 0.000 0.882 102 N CB 1.262 39.694 38.487 -0.091 0.000 1.052 102 N HN 0.032 nan 8.380 nan 0.000 0.519 103 L N 1.309 122.506 121.223 -0.044 0.000 2.362 103 L HA 0.505 4.912 4.340 0.111 0.000 0.275 103 L C -0.543 176.323 176.870 -0.007 0.000 0.998 103 L CA -0.855 53.972 54.840 -0.021 0.000 0.820 103 L CB 2.644 44.704 42.059 0.001 0.000 1.270 103 L HN -0.321 nan 8.230 nan 0.000 0.415 104 V N 3.947 123.863 119.914 0.004 0.000 2.350 104 V HA 0.278 4.464 4.120 0.111 0.000 0.276 104 V C 0.994 177.119 176.094 0.051 0.000 1.028 104 V CA -0.306 62.004 62.300 0.018 0.000 0.860 104 V CB 1.339 33.166 31.823 0.006 0.000 0.990 104 V HN 0.671 nan 8.190 nan 0.000 0.453 105 I N 4.648 125.242 120.570 0.041 0.000 3.780 105 I HA 0.488 4.724 4.170 0.111 0.000 0.312 105 I C 0.765 176.908 176.117 0.044 0.000 1.377 105 I CA -0.056 61.272 61.300 0.047 0.000 1.224 105 I CB -1.265 36.756 38.000 0.036 0.000 1.110 105 I HN 0.675 nan 8.210 nan 0.000 0.418 106 L N 0.000 121.252 121.223 0.049 0.000 2.949 106 L HA 0.000 4.406 4.340 0.111 0.000 0.249 106 L CA 0.000 54.866 54.840 0.043 0.000 0.813 106 L CB 0.000 42.084 42.059 0.043 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502