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 1ohu_1_A DATA FIRST_RESID 71 DATA SEQUENCE NDWEEPRLDI EGFVVDYFTH RIRQNGXEWF GAPGLPSGVQ PEHEXXRVXG DATA SEQUENCE TIFEKKHAEN FETFSEQLLA VPRISFSLYQ DVVRTVGNXX XXXXPXSYGR DATA SEQUENCE LIGLISFGGF VAAKXXESVE LQGQVRNLFV YTSLFIKTRI RNNWKEHNRS DATA SEQUENCE WDDFXTLGKQ XKEDYERAEA EK 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.153 175.510 -0.595 0.000 1.280 71 N CA 0.000 52.512 53.050 -0.897 0.000 0.885 71 N CB 0.000 38.197 38.487 -0.483 0.000 1.341 72 D N -1.718 118.398 120.400 -0.473 0.000 2.454 72 D HA -0.019 4.567 4.640 -0.089 0.000 0.219 72 D C 1.299 177.705 176.300 0.177 0.000 1.081 72 D CA 0.601 54.582 54.000 -0.030 0.000 0.867 72 D CB -0.588 40.328 40.800 0.194 0.000 1.054 72 D HN 0.759 nan 8.370 nan 0.000 0.500 73 W N 1.833 123.371 121.300 0.397 0.000 2.961 73 W HA 0.317 5.046 4.660 0.115 0.000 0.240 73 W C 1.142 177.805 176.519 0.239 0.000 1.305 73 W CA -0.010 57.618 57.345 0.471 0.000 1.465 73 W CB -0.393 29.210 29.460 0.239 0.000 1.135 73 W HN -0.126 nan 8.180 nan 0.000 0.688 74 E N 0.822 120.946 120.200 -0.128 0.000 2.385 74 E HA -0.026 4.270 4.350 -0.089 0.000 0.194 74 E C 0.423 177.031 176.600 0.012 0.000 1.013 74 E CA 0.126 56.483 56.400 -0.073 0.000 0.866 74 E CB 0.003 29.562 29.700 -0.236 0.000 0.832 74 E HN 0.398 nan 8.360 nan 0.000 0.500 75 E N 2.050 122.271 120.200 0.035 0.000 2.413 75 E HA -0.048 4.249 4.350 -0.089 0.000 0.263 75 E C -1.626 175.008 176.600 0.056 0.000 1.015 75 E CA -1.103 55.319 56.400 0.037 0.000 0.916 75 E CB 0.571 30.298 29.700 0.045 0.000 0.947 75 E HN 0.064 nan 8.360 nan 0.000 0.440 76 P HA -0.169 nan 4.420 nan 0.000 0.221 76 P C 1.168 178.487 177.300 0.032 0.000 1.150 76 P CA 1.096 64.219 63.100 0.038 0.000 0.800 76 P CB 0.222 31.934 31.700 0.020 0.000 0.787 77 R N 0.178 120.684 120.500 0.009 0.000 2.148 77 R HA 0.022 4.308 4.340 -0.089 0.000 0.227 77 R C 1.720 177.987 176.300 -0.055 0.000 1.103 77 R CA 0.875 56.956 56.100 -0.033 0.000 0.983 77 R CB -0.378 29.893 30.300 -0.048 0.000 0.874 77 R HN 0.222 nan 8.270 nan 0.000 0.451 78 L N 1.065 122.297 121.223 0.014 0.000 2.965 78 L HA 0.211 4.498 4.340 -0.089 0.000 0.254 78 L C -0.538 176.482 176.870 0.251 0.000 1.220 78 L CA -0.617 54.261 54.840 0.064 0.000 1.023 78 L CB 0.394 42.405 42.059 -0.080 0.000 1.355 78 L HN 0.001 nan 8.230 nan 0.000 0.545 79 D N 1.072 121.592 120.400 0.200 0.000 2.525 79 D HA -0.071 4.515 4.640 -0.089 0.000 0.235 79 D C 1.433 177.927 176.300 0.324 0.000 1.137 79 D CA 0.199 54.331 54.000 0.220 0.000 0.868 79 D CB 1.756 42.645 40.800 0.149 0.000 1.180 79 D HN -0.031 nan 8.370 nan 0.000 0.465 80 I N 2.352 123.084 120.570 0.270 0.000 2.248 80 I HA -0.273 3.843 4.170 -0.089 0.000 0.248 80 I C 1.936 178.236 176.117 0.305 0.000 1.107 80 I CA 1.462 62.925 61.300 0.272 0.000 1.373 80 I CB -0.496 37.574 38.000 0.117 0.000 1.055 80 I HN 0.371 nan 8.210 nan 0.000 0.418 81 E N 0.340 120.681 120.200 0.236 0.000 2.130 81 E HA -0.183 4.113 4.350 -0.089 0.000 0.196 81 E C 2.247 178.981 176.600 0.223 0.000 0.998 81 E CA 1.342 57.916 56.400 0.291 0.000 0.806 81 E CB -0.771 29.099 29.700 0.283 0.000 0.738 81 E HN 0.567 nan 8.360 nan 0.000 0.459 82 G N -0.390 108.512 108.800 0.169 0.000 2.440 82 G HA2 -0.253 3.653 3.960 -0.089 0.000 0.218 82 G HA3 -0.253 3.653 3.960 -0.089 0.000 0.218 82 G C 1.222 175.932 174.900 -0.316 0.000 1.154 82 G CA 0.723 45.804 45.100 -0.032 0.000 0.767 82 G HN 0.186 nan 8.290 nan 0.000 0.552 83 F N 0.533 120.434 119.950 -0.082 0.000 2.163 83 F HA -0.007 4.455 4.527 -0.108 0.000 0.297 83 F C 2.863 178.695 175.800 0.053 0.000 1.094 83 F CA 0.742 58.706 58.000 -0.060 0.000 1.290 83 F CB -0.675 38.382 39.000 0.094 0.000 1.017 83 F HN -0.033 nan 8.300 nan 0.000 0.483 84 V N -0.625 119.461 119.914 0.287 0.000 2.295 84 V HA -0.256 3.810 4.120 -0.089 0.000 0.246 84 V C 2.308 178.432 176.094 0.049 0.000 1.049 84 V CA 1.550 63.954 62.300 0.173 0.000 1.024 84 V CB -0.939 30.948 31.823 0.107 0.000 0.648 84 V HN 0.169 nan 8.190 nan 0.000 0.447 85 V N 0.637 120.553 119.914 0.002 0.000 2.295 85 V HA -0.325 3.741 4.120 -0.089 0.000 0.246 85 V C 2.308 178.453 176.094 0.086 0.000 1.049 85 V CA 2.580 64.852 62.300 -0.048 0.000 1.024 85 V CB -0.721 30.948 31.823 -0.257 0.000 0.648 85 V HN 0.681 nan 8.190 nan 0.000 0.447 86 D N -1.604 118.766 120.400 -0.050 0.000 2.144 86 D HA -0.244 4.342 4.640 -0.089 0.000 0.199 86 D C 2.012 178.415 176.300 0.173 0.000 0.984 86 D CA 1.246 55.220 54.000 -0.044 0.000 0.834 86 D CB -0.126 40.463 40.800 -0.352 0.000 0.955 86 D HN 0.525 nan 8.370 nan 0.000 0.465 87 Y N -0.549 119.873 120.300 0.203 0.000 2.220 87 Y HA -0.062 4.435 4.550 -0.089 0.000 0.291 87 Y C 1.615 177.783 175.900 0.447 0.000 1.129 87 Y CA 1.150 59.460 58.100 0.350 0.000 1.161 87 Y CB -0.326 38.370 38.460 0.395 0.000 0.997 87 Y HN -0.049 nan 8.280 nan 0.000 0.522 88 F N 0.275 120.339 119.950 0.190 0.000 2.069 88 F HA -0.242 4.234 4.527 -0.086 0.000 0.298 88 F C 2.546 178.378 175.800 0.052 0.000 1.113 88 F CA 2.031 60.065 58.000 0.056 0.000 1.214 88 F CB -1.349 37.668 39.000 0.029 0.000 0.978 88 F HN -0.048 nan 8.300 nan 0.000 0.474 89 T N -1.706 113.107 114.554 0.433 0.000 2.665 89 T HA -0.307 3.989 4.350 -0.089 0.000 0.268 89 T C 1.792 176.577 174.700 0.142 0.000 1.035 89 T CA 2.068 64.360 62.100 0.319 0.000 1.151 89 T CB -0.628 68.376 68.868 0.227 0.000 0.862 89 T HN 0.383 nan 8.240 nan 0.000 0.438 90 H N 1.040 120.109 119.070 -0.002 0.000 2.357 90 H HA 0.042 4.545 4.556 -0.088 0.000 0.301 90 H C 2.446 177.687 175.328 -0.144 0.000 1.082 90 H CA 1.682 57.687 56.048 -0.072 0.000 1.342 90 H CB -0.100 29.608 29.762 -0.090 0.000 1.389 90 H HN 0.024 nan 8.280 nan 0.000 0.511 91 R N 0.567 120.811 120.500 -0.427 0.000 2.092 91 R HA 0.003 4.289 4.340 -0.089 0.000 0.231 91 R C 2.294 178.427 176.300 -0.278 0.000 1.119 91 R CA 1.625 57.463 56.100 -0.437 0.000 0.970 91 R CB -0.763 29.281 30.300 -0.427 0.000 0.864 91 R HN 0.540 nan 8.270 nan 0.000 0.440 92 I N -0.141 120.310 120.570 -0.199 0.000 2.315 92 I HA -0.215 3.902 4.170 -0.089 0.000 0.248 92 I C 2.200 178.260 176.117 -0.095 0.000 1.117 92 I CA 1.248 62.465 61.300 -0.138 0.000 1.404 92 I CB -0.204 37.755 38.000 -0.069 0.000 1.071 92 I HN 0.145 nan 8.210 nan 0.000 0.419 93 R N 0.080 120.530 120.500 -0.084 0.000 2.148 93 R HA -0.169 4.117 4.340 -0.089 0.000 0.227 93 R C 2.211 178.448 176.300 -0.105 0.000 1.103 93 R CA 0.830 56.896 56.100 -0.057 0.000 0.983 93 R CB -0.183 30.106 30.300 -0.019 0.000 0.874 93 R HN 0.219 nan 8.270 nan 0.000 0.451 94 Q N 0.540 120.214 119.800 -0.210 0.000 2.291 94 Q HA -0.110 4.176 4.340 -0.089 0.000 0.206 94 Q C 0.908 176.848 176.000 -0.099 0.000 0.976 94 Q CA 1.261 56.950 55.803 -0.190 0.000 0.875 94 Q CB -0.115 28.447 28.738 -0.294 0.000 0.927 94 Q HN 0.099 nan 8.270 nan 0.000 0.450 95 N N -0.069 118.572 118.700 -0.099 0.000 2.276 95 N HA 0.188 4.874 4.740 -0.089 0.000 0.212 95 N C -0.428 175.050 175.510 -0.052 0.000 1.127 95 N CA 0.686 53.692 53.050 -0.073 0.000 0.834 95 N CB 0.126 38.553 38.487 -0.101 0.000 1.014 95 N HN 0.282 nan 8.380 nan 0.000 0.491 99 W N 8.329 129.705 121.300 0.127 0.000 2.510 99 W HA 0.265 4.870 4.660 -0.092 0.000 0.388 99 W C -0.396 176.236 176.519 0.187 0.000 1.092 99 W CA -0.899 56.519 57.345 0.121 0.000 1.562 99 W CB -0.444 29.049 29.460 0.055 0.000 1.603 99 W HN 0.703 nan 8.180 nan 0.000 0.396 100 F N 2.484 122.517 119.950 0.138 0.000 2.216 100 F HA -0.031 4.443 4.527 -0.089 0.000 0.300 100 F C 2.373 178.051 175.800 -0.204 0.000 1.085 100 F CA 1.925 59.902 58.000 -0.038 0.000 1.326 100 F CB -0.885 38.123 39.000 0.013 0.000 1.027 100 F HN 0.461 nan 8.300 nan 0.000 0.497 101 G N -0.729 108.031 108.800 -0.067 0.000 3.088 101 G HA2 0.278 4.185 3.960 -0.089 0.000 0.212 101 G HA3 0.278 4.185 3.960 -0.089 0.000 0.212 101 G C 0.588 174.912 174.900 -0.960 0.000 1.173 101 G CA 0.283 45.217 45.100 -0.277 0.000 0.779 101 G HN 0.400 nan 8.290 nan 0.000 0.540 102 A N 1.802 123.594 122.820 -1.715 0.000 2.567 102 A HA 0.445 4.711 4.320 -0.089 0.000 0.240 102 A C -1.386 175.590 177.584 -1.012 0.000 1.053 102 A CA -0.606 50.224 52.037 -2.013 0.000 0.755 102 A CB 0.155 18.392 19.000 -1.273 0.000 0.978 102 A HN 0.265 nan 8.150 nan 0.000 0.507 103 P HA 0.285 nan 4.420 nan 0.000 0.274 103 P C 0.551 177.614 177.300 -0.395 0.000 1.237 103 P CA 0.036 62.822 63.100 -0.522 0.000 0.793 103 P CB 0.598 32.009 31.700 -0.482 0.000 0.977 104 G N 0.804 109.449 108.800 -0.259 0.000 2.636 104 G HA2 0.309 4.216 3.960 -0.089 0.000 0.246 104 G HA3 0.309 4.216 3.960 -0.089 0.000 0.246 104 G C -0.892 173.913 174.900 -0.158 0.000 1.216 104 G CA -0.284 44.700 45.100 -0.193 0.000 0.854 104 G HN 0.416 nan 8.290 nan 0.000 0.572 105 L N 2.990 124.140 121.223 -0.122 0.000 2.356 105 L HA 0.352 4.639 4.340 -0.089 0.000 0.264 105 L C -0.711 176.128 176.870 -0.052 0.000 1.029 105 L CA -2.003 52.788 54.840 -0.082 0.000 0.897 105 L CB 1.468 43.480 42.059 -0.078 0.000 1.256 105 L HN 0.388 nan 8.230 nan 0.000 0.444 106 P HA -0.213 nan 4.420 nan 0.000 0.219 106 P C 0.763 178.047 177.300 -0.028 0.000 1.158 106 P CA 1.330 64.411 63.100 -0.031 0.000 0.895 106 P CB 0.386 32.075 31.700 -0.018 0.000 0.792 107 S N -1.401 114.286 115.700 -0.022 0.000 2.540 107 S HA 0.428 4.844 4.470 -0.089 0.000 0.218 107 S C 1.037 175.618 174.600 -0.032 0.000 0.977 107 S CA 0.281 58.463 58.200 -0.030 0.000 0.918 107 S CB 0.113 63.289 63.200 -0.040 0.000 0.806 107 S HN 0.668 nan 8.310 nan 0.000 0.496 108 G N 1.359 110.146 108.800 -0.021 0.000 2.782 108 G HA2 -0.215 3.691 3.960 -0.089 0.000 0.228 108 G HA3 -0.215 3.691 3.960 -0.089 0.000 0.228 108 G C -0.377 174.536 174.900 0.022 0.000 1.372 108 G CA -0.722 44.369 45.100 -0.015 0.000 0.862 108 G HN 0.359 nan 8.290 nan 0.000 0.547 109 V N 2.141 122.077 119.914 0.037 0.000 2.617 109 V HA 0.234 4.300 4.120 -0.089 0.000 0.304 109 V C 0.656 176.733 176.094 -0.028 0.000 1.040 109 V CA 0.460 62.827 62.300 0.113 0.000 1.149 109 V CB 1.203 33.061 31.823 0.059 0.000 0.914 109 V HN 0.688 nan 8.190 nan 0.000 0.487 110 Q N 7.354 127.007 119.800 -0.245 0.000 2.257 110 Q HA 0.352 4.639 4.340 -0.089 0.000 0.262 110 Q C -1.546 174.261 176.000 -0.321 0.000 0.997 110 Q CA -2.324 53.189 55.803 -0.483 0.000 0.873 110 Q CB 1.380 29.539 28.738 -0.964 0.000 1.312 110 Q HN 0.386 nan 8.270 nan 0.000 0.450 111 P HA -0.167 nan 4.420 nan 0.000 0.219 111 P C 0.243 177.539 177.300 -0.007 0.000 1.146 111 P CA 1.268 64.335 63.100 -0.055 0.000 0.808 111 P CB 0.571 32.260 31.700 -0.019 0.000 0.779 112 E N -1.322 118.827 120.200 -0.085 0.000 2.268 112 E HA -0.156 4.140 4.350 -0.089 0.000 0.195 112 E C 2.030 178.727 176.600 0.161 0.000 0.995 112 E CA 0.857 57.331 56.400 0.123 0.000 0.836 112 E CB -0.670 29.078 29.700 0.081 0.000 0.763 112 E HN 0.429 nan 8.360 nan 0.000 0.491 113 H N 0.586 119.541 119.070 -0.193 0.000 2.333 113 H HA 0.096 4.599 4.556 -0.087 0.000 0.302 113 H C 0.739 176.100 175.328 0.054 0.000 1.075 113 H CA 0.729 56.667 56.048 -0.184 0.000 1.348 113 H CB -0.374 29.228 29.762 -0.267 0.000 1.393 113 H HN 0.216 nan 8.280 nan 0.000 0.509 121 T N 2.048 116.825 114.554 0.370 0.000 2.746 121 T HA 0.020 4.317 4.350 -0.089 0.000 0.267 121 T C 2.363 177.101 174.700 0.063 0.000 1.039 121 T CA 1.402 63.655 62.100 0.255 0.000 1.142 121 T CB -0.146 68.855 68.868 0.221 0.000 0.866 121 T HN 0.256 nan 8.240 nan 0.000 0.444 122 I N 0.081 120.599 120.570 -0.087 0.000 2.179 122 I HA -0.122 3.995 4.170 -0.089 0.000 0.242 122 I C 2.143 178.215 176.117 -0.075 0.000 1.088 122 I CA 1.410 62.526 61.300 -0.307 0.000 1.357 122 I CB -0.393 37.371 38.000 -0.393 0.000 1.051 122 I HN 0.161 nan 8.210 nan 0.000 0.409 123 F N 1.665 121.587 119.950 -0.047 0.000 2.134 123 F HA -0.267 4.208 4.527 -0.087 0.000 0.299 123 F C 2.620 178.341 175.800 -0.133 0.000 1.097 123 F CA 1.956 59.959 58.000 0.006 0.000 1.264 123 F CB -0.085 38.973 39.000 0.097 0.000 1.001 123 F HN 0.044 nan 8.300 nan 0.000 0.479 124 E N 0.417 120.725 120.200 0.181 0.000 2.051 124 E HA -0.259 4.038 4.350 -0.089 0.000 0.192 124 E C 2.128 178.603 176.600 -0.209 0.000 0.991 124 E CA 1.465 57.801 56.400 -0.106 0.000 0.799 124 E CB -0.103 29.708 29.700 0.185 0.000 0.748 124 E HN 0.409 nan 8.360 nan 0.000 0.449 125 K N 0.236 120.580 120.400 -0.093 0.000 2.152 125 K HA -0.152 4.114 4.320 -0.089 0.000 0.206 125 K C 2.178 178.652 176.600 -0.209 0.000 1.048 125 K CA 1.345 57.576 56.287 -0.094 0.000 0.933 125 K CB -0.002 32.492 32.500 -0.009 0.000 0.721 125 K HN 0.088 nan 8.250 nan 0.000 0.447 126 K N -0.326 119.868 120.400 -0.342 0.000 2.167 126 K HA -0.040 4.227 4.320 -0.089 0.000 0.203 126 K C 1.093 177.196 176.600 -0.829 0.000 1.052 126 K CA 0.800 56.745 56.287 -0.570 0.000 0.956 126 K CB 0.146 32.218 32.500 -0.714 0.000 0.735 126 K HN 0.274 nan 8.250 nan 0.000 0.451 127 H N -0.722 118.030 119.070 -0.530 0.000 2.475 127 H HA 0.300 4.802 4.556 -0.089 0.000 0.276 127 H C 1.215 176.217 175.328 -0.544 0.000 1.126 127 H CA 0.065 55.795 56.048 -0.529 0.000 1.023 127 H CB 0.639 30.034 29.762 -0.611 0.000 1.669 127 H HN 0.150 nan 8.280 nan 0.000 0.573 128 A N 1.296 123.900 122.820 -0.360 0.000 1.884 128 A HA -0.268 3.998 4.320 -0.089 0.000 0.219 128 A C 2.288 179.809 177.584 -0.106 0.000 1.197 128 A CA 2.121 54.014 52.037 -0.241 0.000 0.637 128 A CB -0.342 18.588 19.000 -0.117 0.000 0.827 128 A HN 0.503 nan 8.150 nan 0.000 0.450 129 E N -0.243 119.903 120.200 -0.091 0.000 2.058 129 E HA -0.228 4.068 4.350 -0.089 0.000 0.194 129 E C 1.896 178.442 176.600 -0.091 0.000 0.997 129 E CA 1.480 57.845 56.400 -0.059 0.000 0.801 129 E CB -0.298 29.361 29.700 -0.069 0.000 0.746 129 E HN 0.777 nan 8.360 nan 0.000 0.450 130 N N -0.904 117.717 118.700 -0.132 0.000 2.309 130 N HA -0.116 4.570 4.740 -0.089 0.000 0.182 130 N C 1.542 176.859 175.510 -0.321 0.000 1.018 130 N CA 0.388 53.234 53.050 -0.340 0.000 0.876 130 N CB -0.063 38.260 38.487 -0.273 0.000 0.972 130 N HN 0.126 nan 8.380 nan 0.000 0.434 131 F N 2.094 121.895 119.950 -0.248 0.000 2.186 131 F HA -0.064 4.409 4.527 -0.091 0.000 0.299 131 F C 2.429 178.271 175.800 0.070 0.000 1.090 131 F CA 0.832 58.761 58.000 -0.118 0.000 1.307 131 F CB -0.453 38.238 39.000 -0.515 0.000 1.019 131 F HN -0.042 nan 8.300 nan 0.000 0.489 132 E N -0.397 119.929 120.200 0.209 0.000 2.077 132 E HA -0.152 4.145 4.350 -0.089 0.000 0.193 132 E C 2.246 178.964 176.600 0.196 0.000 0.989 132 E CA 1.736 58.315 56.400 0.298 0.000 0.800 132 E CB -0.854 28.962 29.700 0.192 0.000 0.746 132 E HN 0.291 nan 8.360 nan 0.000 0.452 133 T N 1.258 115.822 114.554 0.016 0.000 2.674 133 T HA -0.116 4.180 4.350 -0.089 0.000 0.265 133 T C 1.654 176.413 174.700 0.099 0.000 1.039 133 T CA 1.127 63.204 62.100 -0.038 0.000 1.150 133 T CB -0.340 68.383 68.868 -0.242 0.000 0.864 133 T HN 0.045 nan 8.240 nan 0.000 0.427 134 F N 2.223 122.231 119.950 0.096 0.000 2.171 134 F HA -0.091 4.383 4.527 -0.089 0.000 0.300 134 F C 2.905 178.886 175.800 0.301 0.000 1.090 134 F CA 0.932 58.950 58.000 0.030 0.000 1.293 134 F CB -1.419 37.329 39.000 -0.419 0.000 1.013 134 F HN 0.231 nan 8.300 nan 0.000 0.486 135 S N -0.544 115.545 115.700 0.648 0.000 2.406 135 S HA -0.136 4.280 4.470 -0.089 0.000 0.228 135 S C 1.732 176.488 174.600 0.261 0.000 1.020 135 S CA 1.009 59.491 58.200 0.470 0.000 0.965 135 S CB -0.611 62.830 63.200 0.402 0.000 0.798 135 S HN 0.493 nan 8.310 nan 0.000 0.488 136 E N 1.151 121.488 120.200 0.229 0.000 2.208 136 E HA -0.090 4.207 4.350 -0.089 0.000 0.193 136 E C 2.372 179.053 176.600 0.135 0.000 0.988 136 E CA 0.936 57.422 56.400 0.143 0.000 0.828 136 E CB -0.106 29.663 29.700 0.114 0.000 0.763 136 E HN 0.700 nan 8.360 nan 0.000 0.478 137 Q N 0.198 120.103 119.800 0.175 0.000 2.049 137 Q HA -0.113 4.173 4.340 -0.089 0.000 0.198 137 Q C 2.245 178.324 176.000 0.132 0.000 0.971 137 Q CA 0.674 56.562 55.803 0.142 0.000 0.833 137 Q CB -0.056 28.780 28.738 0.163 0.000 0.896 137 Q HN 0.166 nan 8.270 nan 0.000 0.434 138 L N 0.643 121.976 121.223 0.184 0.000 2.131 138 L HA -0.127 4.159 4.340 -0.089 0.000 0.210 138 L C 1.642 178.589 176.870 0.128 0.000 1.092 138 L CA 1.577 56.522 54.840 0.174 0.000 0.759 138 L CB -0.067 42.145 42.059 0.255 0.000 0.903 138 L HN 0.172 nan 8.230 nan 0.000 0.435 139 L N -1.295 119.992 121.223 0.107 0.000 2.611 139 L HA 0.187 4.473 4.340 -0.089 0.000 0.229 139 L C 2.266 179.172 176.870 0.059 0.000 1.137 139 L CA 0.359 55.240 54.840 0.067 0.000 0.901 139 L CB -0.726 41.357 42.059 0.041 0.000 1.098 139 L HN 0.205 nan 8.230 nan 0.000 0.456 140 A N 0.053 122.914 122.820 0.068 0.000 1.972 140 A HA -0.019 4.247 4.320 -0.089 0.000 0.219 140 A C 1.119 178.731 177.584 0.046 0.000 1.169 140 A CA 0.940 53.010 52.037 0.054 0.000 0.635 140 A CB -0.163 18.870 19.000 0.055 0.000 0.810 140 A HN 0.173 nan 8.150 nan 0.000 0.446 141 V N 1.228 121.174 119.914 0.053 0.000 2.398 141 V HA 0.202 4.269 4.120 -0.089 0.000 0.286 141 V C -1.080 175.044 176.094 0.050 0.000 1.026 141 V CA -1.149 61.180 62.300 0.049 0.000 0.868 141 V CB 1.465 33.320 31.823 0.054 0.000 0.982 141 V HN 0.291 nan 8.190 nan 0.000 0.443 142 P HA -0.176 nan 4.420 nan 0.000 0.216 142 P C 0.566 177.892 177.300 0.044 0.000 1.157 142 P CA 1.447 64.567 63.100 0.034 0.000 0.880 142 P CB 0.230 31.946 31.700 0.027 0.000 0.791 143 R N 0.858 121.390 120.500 0.055 0.000 2.215 143 R HA 0.498 4.785 4.340 -0.089 0.000 0.336 143 R C 0.336 176.699 176.300 0.105 0.000 0.996 143 R CA -0.624 55.518 56.100 0.071 0.000 0.847 143 R CB -1.125 29.214 30.300 0.065 0.000 1.127 143 R HN 0.170 nan 8.270 nan 0.000 0.465 144 I N 2.576 123.229 120.570 0.139 0.000 2.496 144 I HA 0.197 4.314 4.170 -0.089 0.000 0.285 144 I C 0.875 177.176 176.117 0.306 0.000 1.080 144 I CA -0.060 61.370 61.300 0.216 0.000 1.404 144 I CB 1.514 39.672 38.000 0.263 0.000 1.403 144 I HN 0.834 nan 8.210 nan 0.000 0.539 145 S N 5.333 121.174 115.700 0.235 0.000 2.638 145 S HA 0.361 4.778 4.470 -0.089 0.000 0.298 145 S C 0.569 175.167 174.600 -0.003 0.000 1.111 145 S CA -0.705 57.604 58.200 0.182 0.000 1.027 145 S CB 1.572 64.835 63.200 0.106 0.000 1.064 145 S HN 0.560 nan 8.310 nan 0.000 0.525 146 F N 1.899 121.570 119.950 -0.464 0.000 2.171 146 F HA -0.029 4.443 4.527 -0.091 0.000 0.300 146 F C 2.656 178.310 175.800 -0.243 0.000 1.090 146 F CA 1.619 59.145 58.000 -0.791 0.000 1.293 146 F CB -0.852 37.794 39.000 -0.590 0.000 1.013 146 F HN 0.721 nan 8.300 nan 0.000 0.486 147 S N 0.247 115.868 115.700 -0.132 0.000 2.348 147 S HA -0.196 4.221 4.470 -0.089 0.000 0.221 147 S C 2.312 176.828 174.600 -0.139 0.000 1.033 147 S CA 1.426 59.529 58.200 -0.161 0.000 1.010 147 S CB -0.774 62.389 63.200 -0.062 0.000 0.891 147 S HN 0.515 nan 8.310 nan 0.000 0.442 148 L N 0.090 121.280 121.223 -0.055 0.000 2.042 148 L HA -0.139 4.147 4.340 -0.089 0.000 0.210 148 L C 2.341 179.183 176.870 -0.047 0.000 1.076 148 L CA 2.246 57.070 54.840 -0.027 0.000 0.749 148 L CB -0.615 41.469 42.059 0.040 0.000 0.893 148 L HN 0.593 nan 8.230 nan 0.000 0.432 149 Y N 0.820 121.039 120.300 -0.134 0.000 2.128 149 Y HA -0.351 4.144 4.550 -0.090 0.000 0.284 149 Y C 2.586 178.335 175.900 -0.252 0.000 1.154 149 Y CA 2.176 60.203 58.100 -0.121 0.000 1.149 149 Y CB -0.366 38.038 38.460 -0.094 0.000 0.976 149 Y HN 0.313 nan 8.280 nan 0.000 0.505 150 Q N -0.258 119.283 119.800 -0.433 0.000 2.167 150 Q HA -0.175 4.111 4.340 -0.089 0.000 0.202 150 Q C 1.680 177.452 176.000 -0.380 0.000 0.970 150 Q CA 1.396 56.916 55.803 -0.472 0.000 0.855 150 Q CB -0.072 28.473 28.738 -0.322 0.000 0.911 150 Q HN 0.561 nan 8.270 nan 0.000 0.438 151 D N -0.148 120.082 120.400 -0.283 0.000 2.117 151 D HA -0.104 4.482 4.640 -0.089 0.000 0.198 151 D C 1.923 178.052 176.300 -0.285 0.000 0.982 151 D CA 0.890 54.757 54.000 -0.221 0.000 0.828 151 D CB 0.015 40.732 40.800 -0.138 0.000 0.967 151 D HN 0.060 nan 8.370 nan 0.000 0.464 152 V N 0.582 120.300 119.914 -0.327 0.000 2.453 152 V HA -0.107 3.959 4.120 -0.089 0.000 0.247 152 V C 2.339 178.007 176.094 -0.710 0.000 1.048 152 V CA 0.830 62.899 62.300 -0.385 0.000 1.049 152 V CB 0.070 31.774 31.823 -0.198 0.000 0.672 152 V HN 0.036 nan 8.190 nan 0.000 0.457 153 V N -0.235 119.214 119.914 -0.775 0.000 3.608 153 V HA -0.003 4.064 4.120 -0.089 0.000 0.269 153 V C 2.397 178.071 176.094 -0.699 0.000 1.245 153 V CA 0.905 62.663 62.300 -0.902 0.000 1.138 153 V CB -0.513 30.608 31.823 -1.170 0.000 0.841 153 V HN 0.468 nan 8.190 nan 0.000 0.451 154 R N 1.268 121.453 120.500 -0.525 0.000 2.134 154 R HA -0.242 4.045 4.340 -0.089 0.000 0.248 154 R C 2.042 178.188 176.300 -0.257 0.000 1.143 154 R CA 2.367 58.286 56.100 -0.300 0.000 0.957 154 R CB -0.318 29.848 30.300 -0.224 0.000 0.867 154 R HN 0.640 nan 8.270 nan 0.000 0.441 155 T N -2.336 112.012 114.554 -0.344 0.000 3.105 155 T HA 0.232 4.528 4.350 -0.089 0.000 0.253 155 T C 0.476 175.044 174.700 -0.220 0.000 1.047 155 T CA -0.378 61.586 62.100 -0.226 0.000 0.944 155 T CB 0.289 69.072 68.868 -0.141 0.000 1.016 155 T HN -0.067 nan 8.240 nan 0.000 0.544 156 V N 2.254 121.948 119.914 -0.367 0.000 2.617 156 V HA 0.427 4.493 4.120 -0.089 0.000 0.304 156 V C 1.513 177.579 176.094 -0.047 0.000 1.040 156 V CA 1.034 63.198 62.300 -0.227 0.000 1.149 156 V CB -0.364 31.232 31.823 -0.380 0.000 0.914 156 V HN 0.899 nan 8.190 nan 0.000 0.487 157 G N 4.177 113.042 108.800 0.109 0.000 2.341 157 G HA2 -0.211 3.696 3.960 -0.089 0.000 0.278 157 G HA3 -0.211 3.696 3.960 -0.089 0.000 0.278 157 G C 0.149 175.093 174.900 0.074 0.000 1.111 157 G CA -0.042 45.159 45.100 0.169 0.000 0.982 157 G HN 0.696 nan 8.290 nan 0.000 0.502 168 Y N 1.197 121.525 120.300 0.046 0.000 2.274 168 Y HA 0.106 4.597 4.550 -0.098 0.000 0.290 168 Y C 2.653 178.655 175.900 0.169 0.000 1.145 168 Y CA 1.763 59.948 58.100 0.142 0.000 1.203 168 Y CB -0.996 37.574 38.460 0.182 0.000 0.984 168 Y HN 0.906 nan 8.280 nan 0.000 0.533 169 G N -0.364 108.603 108.800 0.279 0.000 2.402 169 G HA2 -0.255 3.651 3.960 -0.089 0.000 0.216 169 G HA3 -0.255 3.651 3.960 -0.089 0.000 0.216 169 G C 1.824 176.844 174.900 0.200 0.000 1.162 169 G CA 0.792 46.062 45.100 0.284 0.000 0.777 169 G HN 0.300 nan 8.290 nan 0.000 0.539 170 R N -0.485 120.084 120.500 0.115 0.000 2.090 170 R HA 0.046 4.333 4.340 -0.089 0.000 0.228 170 R C 2.457 178.770 176.300 0.021 0.000 1.110 170 R CA 0.972 57.103 56.100 0.052 0.000 0.973 170 R CB -0.313 30.016 30.300 0.049 0.000 0.869 170 R HN 0.355 nan 8.270 nan 0.000 0.440 171 L N 1.250 122.512 121.223 0.065 0.000 1.970 171 L HA -0.159 4.128 4.340 -0.089 0.000 0.212 171 L C 1.988 178.871 176.870 0.022 0.000 1.071 171 L CA 1.808 56.681 54.840 0.054 0.000 0.751 171 L CB -0.482 41.632 42.059 0.091 0.000 0.889 171 L HN 0.186 nan 8.230 nan 0.000 0.432 172 I N -0.318 120.284 120.570 0.054 0.000 2.208 172 I HA -0.242 3.875 4.170 -0.089 0.000 0.245 172 I C 2.473 178.358 176.117 -0.386 0.000 1.097 172 I CA 1.373 62.658 61.300 -0.025 0.000 1.363 172 I CB -1.162 36.933 38.000 0.158 0.000 1.051 172 I HN 0.476 nan 8.210 nan 0.000 0.413 173 G N 0.971 109.348 108.800 -0.705 0.000 2.418 173 G HA2 -0.163 3.744 3.960 -0.089 0.000 0.217 173 G HA3 -0.163 3.744 3.960 -0.089 0.000 0.217 173 G C 1.714 176.431 174.900 -0.305 0.000 1.158 173 G CA 0.414 44.820 45.100 -1.157 0.000 0.771 173 G HN 0.257 nan 8.290 nan 0.000 0.545 174 L N 0.022 121.163 121.223 -0.136 0.000 2.046 174 L HA 0.001 4.287 4.340 -0.089 0.000 0.208 174 L C 2.858 179.811 176.870 0.139 0.000 1.077 174 L CA 0.755 55.611 54.840 0.026 0.000 0.747 174 L CB -0.341 41.746 42.059 0.048 0.000 0.896 174 L HN 0.195 nan 8.230 nan 0.000 0.432 175 I N -1.143 119.474 120.570 0.078 0.000 2.202 175 I HA -0.273 3.843 4.170 -0.089 0.000 0.242 175 I C 2.845 179.005 176.117 0.072 0.000 1.091 175 I CA 1.166 62.549 61.300 0.137 0.000 1.368 175 I CB -0.281 37.733 38.000 0.023 0.000 1.058 175 I HN 0.209 nan 8.210 nan 0.000 0.410 176 S N 0.850 116.503 115.700 -0.079 0.000 2.359 176 S HA -0.248 4.169 4.470 -0.089 0.000 0.224 176 S C 2.066 176.937 174.600 0.452 0.000 1.035 176 S CA 1.586 59.886 58.200 0.166 0.000 1.018 176 S CB -0.430 62.903 63.200 0.221 0.000 0.876 176 S HN 0.426 nan 8.310 nan 0.000 0.448 177 F N 2.171 122.144 119.950 0.039 0.000 2.134 177 F HA 0.105 4.578 4.527 -0.091 0.000 0.299 177 F C 2.222 177.978 175.800 -0.073 0.000 1.097 177 F CA 1.419 59.158 58.000 -0.435 0.000 1.264 177 F CB -1.129 37.487 39.000 -0.639 0.000 1.001 177 F HN 0.258 nan 8.300 nan 0.000 0.479 178 G N -0.324 108.447 108.800 -0.048 0.000 2.421 178 G HA2 -0.214 3.692 3.960 -0.089 0.000 0.216 178 G HA3 -0.214 3.692 3.960 -0.089 0.000 0.216 178 G C 1.969 176.474 174.900 -0.659 0.000 1.171 178 G CA 0.707 45.715 45.100 -0.154 0.000 0.775 178 G HN 0.615 nan 8.290 nan 0.000 0.543 179 G N 0.309 108.942 108.800 -0.278 0.000 2.418 179 G HA2 -0.198 3.708 3.960 -0.089 0.000 0.217 179 G HA3 -0.198 3.708 3.960 -0.089 0.000 0.217 179 G C 1.623 176.366 174.900 -0.262 0.000 1.158 179 G CA 0.946 45.832 45.100 -0.357 0.000 0.771 179 G HN 0.358 nan 8.290 nan 0.000 0.545 180 F N 1.432 121.283 119.950 -0.166 0.000 2.069 180 F HA -0.126 4.347 4.527 -0.090 0.000 0.298 180 F C 2.686 178.308 175.800 -0.296 0.000 1.113 180 F CA 1.714 59.642 58.000 -0.120 0.000 1.214 180 F CB -0.346 38.689 39.000 0.058 0.000 0.978 180 F HN 0.011 nan 8.300 nan 0.000 0.474 181 V N 0.600 120.216 119.914 -0.497 0.000 2.358 181 V HA -0.253 3.813 4.120 -0.089 0.000 0.246 181 V C 2.770 178.560 176.094 -0.507 0.000 1.047 181 V CA 1.600 63.564 62.300 -0.560 0.000 1.035 181 V CB -1.714 29.741 31.823 -0.613 0.000 0.658 181 V HN 0.492 nan 8.190 nan 0.000 0.452 182 A N 0.441 122.902 122.820 -0.598 0.000 1.892 182 A HA -0.198 4.069 4.320 -0.089 0.000 0.218 182 A C 2.433 179.736 177.584 -0.467 0.000 1.188 182 A CA 2.333 54.013 52.037 -0.595 0.000 0.631 182 A CB -0.898 17.541 19.000 -0.936 0.000 0.822 182 A HN 0.605 nan 8.150 nan 0.000 0.447 183 A N -0.769 121.779 122.820 -0.453 0.000 2.019 183 A HA -0.045 4.222 4.320 -0.089 0.000 0.219 183 A C 1.531 178.918 177.584 -0.328 0.000 1.164 183 A CA 1.328 53.155 52.037 -0.349 0.000 0.644 183 A CB -0.234 18.578 19.000 -0.313 0.000 0.805 183 A HN 0.557 nan 8.150 nan 0.000 0.449 188 S N 1.044 116.702 115.700 -0.070 0.000 2.448 188 S HA 0.266 4.683 4.470 -0.089 0.000 0.320 188 S C 1.420 175.992 174.600 -0.046 0.000 1.071 188 S CA -0.456 57.709 58.200 -0.058 0.000 1.113 188 S CB 1.280 64.442 63.200 -0.064 0.000 0.972 188 S HN 0.062 nan 8.310 nan 0.000 0.465 189 V N 5.038 124.929 119.914 -0.038 0.000 2.278 189 V HA -0.211 3.855 4.120 -0.089 0.000 0.251 189 V C 2.733 178.814 176.094 -0.022 0.000 1.062 189 V CA 2.487 64.769 62.300 -0.029 0.000 1.038 189 V CB -0.655 31.153 31.823 -0.024 0.000 0.646 189 V HN 0.969 nan 8.190 nan 0.000 0.447 190 E N -0.570 119.617 120.200 -0.021 0.000 2.170 190 E HA -0.122 4.174 4.350 -0.089 0.000 0.191 190 E C 1.954 178.545 176.600 -0.015 0.000 0.981 190 E CA 0.957 57.349 56.400 -0.013 0.000 0.830 190 E CB -0.225 29.469 29.700 -0.009 0.000 0.775 190 E HN 0.462 nan 8.360 nan 0.000 0.470 191 L N 1.182 122.387 121.223 -0.029 0.000 2.357 191 L HA 0.109 4.395 4.340 -0.089 0.000 0.211 191 L C 2.659 179.499 176.870 -0.050 0.000 1.075 191 L CA 0.980 55.797 54.840 -0.038 0.000 0.830 191 L CB -1.007 41.019 42.059 -0.054 0.000 0.996 191 L HN 0.136 nan 8.230 nan 0.000 0.467 192 Q N 0.171 119.940 119.800 -0.052 0.000 2.173 192 Q HA -0.204 4.082 4.340 -0.089 0.000 0.208 192 Q C 1.843 177.831 176.000 -0.021 0.000 0.989 192 Q CA 1.953 57.725 55.803 -0.052 0.000 0.872 192 Q CB -0.360 28.354 28.738 -0.040 0.000 0.909 192 Q HN 0.490 nan 8.270 nan 0.000 0.420 193 G N -0.493 108.305 108.800 -0.004 0.000 2.708 193 G HA2 -0.175 3.732 3.960 -0.089 0.000 0.210 193 G HA3 -0.175 3.732 3.960 -0.089 0.000 0.210 193 G C 0.735 175.643 174.900 0.014 0.000 1.141 193 G CA 0.287 45.399 45.100 0.019 0.000 0.788 193 G HN 0.444 nan 8.290 nan 0.000 0.531 194 Q N -0.609 119.182 119.800 -0.015 0.000 2.171 194 Q HA 0.215 4.502 4.340 -0.089 0.000 0.218 194 Q C 1.946 177.910 176.000 -0.060 0.000 0.822 194 Q CA -0.290 55.494 55.803 -0.031 0.000 0.987 194 Q CB 1.020 29.745 28.738 -0.022 0.000 1.144 194 Q HN 0.314 nan 8.270 nan 0.000 0.494 195 V N 0.869 120.741 119.914 -0.069 0.000 2.407 195 V HA -0.272 3.795 4.120 -0.089 0.000 0.248 195 V C 2.327 178.430 176.094 0.014 0.000 1.055 195 V CA 1.951 64.167 62.300 -0.140 0.000 1.049 195 V CB -0.416 31.179 31.823 -0.379 0.000 0.662 195 V HN 0.354 nan 8.190 nan 0.000 0.455 196 R N 0.453 121.041 120.500 0.146 0.000 2.073 196 R HA -0.180 4.106 4.340 -0.089 0.000 0.234 196 R C 2.161 178.532 176.300 0.119 0.000 1.134 196 R CA 2.230 58.521 56.100 0.319 0.000 0.952 196 R CB -0.382 30.088 30.300 0.284 0.000 0.850 196 R HN 0.644 nan 8.270 nan 0.000 0.433 197 N N 0.438 119.066 118.700 -0.120 0.000 2.149 197 N HA -0.180 4.507 4.740 -0.089 0.000 0.188 197 N C 1.911 176.945 175.510 -0.794 0.000 1.019 197 N CA 0.949 53.690 53.050 -0.515 0.000 0.857 197 N CB -0.056 38.117 38.487 -0.522 0.000 0.997 197 N HN 0.209 nan 8.380 nan 0.000 0.426 198 L N 0.485 121.492 121.223 -0.360 0.000 2.046 198 L HA -0.181 4.106 4.340 -0.089 0.000 0.208 198 L C 2.182 179.037 176.870 -0.025 0.000 1.077 198 L CA 1.374 56.120 54.840 -0.158 0.000 0.747 198 L CB -0.364 41.731 42.059 0.061 0.000 0.896 198 L HN 0.236 nan 8.230 nan 0.000 0.432 199 F N -0.115 119.792 119.950 -0.072 0.000 2.095 199 F HA -0.237 4.234 4.527 -0.093 0.000 0.298 199 F C 2.097 177.764 175.800 -0.222 0.000 1.104 199 F CA 2.034 59.844 58.000 -0.316 0.000 1.232 199 F CB -0.481 38.384 39.000 -0.225 0.000 0.987 199 F HN -0.169 nan 8.300 nan 0.000 0.475 200 V N 0.503 119.887 119.914 -0.882 0.000 2.295 200 V HA -0.327 3.739 4.120 -0.089 0.000 0.246 200 V C 2.206 178.053 176.094 -0.411 0.000 1.049 200 V CA 2.204 64.003 62.300 -0.834 0.000 1.024 200 V CB -1.330 30.167 31.823 -0.543 0.000 0.648 200 V HN 0.516 nan 8.190 nan 0.000 0.447 201 Y N 0.807 120.857 120.300 -0.417 0.000 2.081 201 Y HA -0.300 4.195 4.550 -0.091 0.000 0.280 201 Y C 2.947 178.702 175.900 -0.241 0.000 1.163 201 Y CA 1.413 59.289 58.100 -0.374 0.000 1.135 201 Y CB -0.820 37.219 38.460 -0.701 0.000 0.970 201 Y HN 0.249 nan 8.280 nan 0.000 0.498 202 T N -0.523 113.961 114.554 -0.117 0.000 2.684 202 T HA -0.209 4.088 4.350 -0.089 0.000 0.267 202 T C 2.022 176.786 174.700 0.107 0.000 1.036 202 T CA 1.695 63.858 62.100 0.105 0.000 1.148 202 T CB -0.463 68.517 68.868 0.187 0.000 0.863 202 T HN 0.286 nan 8.240 nan 0.000 0.436 203 S N 1.234 116.884 115.700 -0.083 0.000 2.368 203 S HA 0.018 4.435 4.470 -0.089 0.000 0.225 203 S C 1.971 176.557 174.600 -0.024 0.000 1.030 203 S CA 0.802 58.951 58.200 -0.084 0.000 0.999 203 S CB -0.512 62.518 63.200 -0.285 0.000 0.844 203 S HN 0.373 nan 8.310 nan 0.000 0.459 204 L N 0.107 121.309 121.223 -0.035 0.000 2.027 204 L HA -0.061 4.225 4.340 -0.089 0.000 0.206 204 L C 2.206 179.171 176.870 0.158 0.000 1.074 204 L CA 1.475 56.321 54.840 0.010 0.000 0.745 204 L CB -0.341 41.660 42.059 -0.096 0.000 0.898 204 L HN 0.274 nan 8.230 nan 0.000 0.433 205 F N 0.729 120.790 119.950 0.185 0.000 2.120 205 F HA -0.299 4.174 4.527 -0.090 0.000 0.300 205 F C 2.172 178.006 175.800 0.057 0.000 1.095 205 F CA 2.038 60.167 58.000 0.215 0.000 1.249 205 F CB -0.130 39.085 39.000 0.359 0.000 0.995 205 F HN 0.026 nan 8.300 nan 0.000 0.480 206 I N -0.361 120.365 120.570 0.260 0.000 2.353 206 I HA -0.263 3.854 4.170 -0.089 0.000 0.248 206 I C 2.332 178.361 176.117 -0.148 0.000 1.119 206 I CA 1.071 62.399 61.300 0.048 0.000 1.417 206 I CB -0.543 37.483 38.000 0.045 0.000 1.078 206 I HN 0.092 nan 8.210 nan 0.000 0.421 207 K N 0.610 120.953 120.400 -0.095 0.000 1.991 207 K HA -0.173 4.094 4.320 -0.089 0.000 0.212 207 K C 2.121 178.613 176.600 -0.180 0.000 1.049 207 K CA 2.294 58.503 56.287 -0.129 0.000 0.932 207 K CB -0.377 32.089 32.500 -0.057 0.000 0.717 207 K HN 0.299 nan 8.250 nan 0.000 0.441 208 T N 1.424 115.887 114.554 -0.152 0.000 2.555 208 T HA -0.172 4.125 4.350 -0.089 0.000 0.264 208 T C 1.777 176.336 174.700 -0.236 0.000 1.083 208 T CA 1.331 63.330 62.100 -0.169 0.000 1.179 208 T CB -0.300 68.463 68.868 -0.176 0.000 0.863 208 T HN 0.191 nan 8.240 nan 0.000 0.412 209 R N 0.928 121.248 120.500 -0.300 0.000 2.153 209 R HA -0.072 4.215 4.340 -0.089 0.000 0.252 209 R C 2.424 178.512 176.300 -0.354 0.000 1.158 209 R CA 1.277 57.197 56.100 -0.300 0.000 0.975 209 R CB -1.268 28.853 30.300 -0.299 0.000 0.871 209 R HN 0.498 nan 8.270 nan 0.000 0.450 210 I N 0.297 120.541 120.570 -0.544 0.000 2.141 210 I HA -0.256 3.860 4.170 -0.089 0.000 0.236 210 I C 3.160 178.804 176.117 -0.788 0.000 1.071 210 I CA 1.649 62.335 61.300 -1.023 0.000 1.345 210 I CB -0.667 36.459 38.000 -1.456 0.000 1.066 210 I HN 0.177 nan 8.210 nan 0.000 0.406 211 R N 1.159 121.363 120.500 -0.493 0.000 2.159 211 R HA -0.296 3.990 4.340 -0.089 0.000 0.249 211 R C 1.865 178.146 176.300 -0.032 0.000 1.136 211 R CA 2.648 58.677 56.100 -0.119 0.000 0.951 211 R CB -2.719 27.580 30.300 -0.001 0.000 0.876 211 R HN 0.684 nan 8.270 nan 0.000 0.440 212 N N -0.013 118.636 118.700 -0.086 0.000 2.336 212 N HA 0.038 4.725 4.740 -0.089 0.000 0.189 212 N C 1.324 176.807 175.510 -0.046 0.000 1.113 212 N CA 0.719 53.748 53.050 -0.035 0.000 0.858 212 N CB -0.234 38.226 38.487 -0.045 0.000 0.970 212 N HN 0.812 nan 8.380 nan 0.000 0.471 213 N N -2.219 116.427 118.700 -0.091 0.000 2.145 213 N HA 0.075 4.761 4.740 -0.089 0.000 0.219 213 N C 0.297 175.818 175.510 0.018 0.000 1.266 213 N CA -0.250 52.774 53.050 -0.043 0.000 0.902 213 N CB 0.167 38.617 38.487 -0.061 0.000 1.078 213 N HN 0.467 nan 8.380 nan 0.000 0.513 214 W N 2.145 123.182 121.300 -0.439 0.000 2.494 214 W HA 0.160 4.752 4.660 -0.114 0.000 0.286 214 W C 2.669 179.056 176.519 -0.220 0.000 1.218 214 W CA 1.289 58.298 57.345 -0.560 0.000 1.313 214 W CB -0.530 28.166 29.460 -1.274 0.000 1.105 214 W HN 0.022 nan 8.180 nan 0.000 0.561 215 K N 0.618 121.162 120.400 0.240 0.000 2.009 215 K HA -0.175 4.092 4.320 -0.089 0.000 0.210 215 K C 1.859 178.547 176.600 0.147 0.000 1.049 215 K CA 2.679 59.181 56.287 0.360 0.000 0.929 215 K CB -1.443 31.284 32.500 0.378 0.000 0.714 215 K HN 0.309 nan 8.250 nan 0.000 0.440 216 E N -0.256 119.993 120.200 0.083 0.000 2.106 216 E HA -0.138 4.159 4.350 -0.089 0.000 0.192 216 E C 2.267 178.860 176.600 -0.012 0.000 0.984 216 E CA 1.834 58.253 56.400 0.032 0.000 0.806 216 E CB -1.544 28.167 29.700 0.018 0.000 0.750 216 E HN 1.082 nan 8.360 nan 0.000 0.458 217 H N -1.351 117.687 119.070 -0.053 0.000 2.559 217 H HA 0.355 4.857 4.556 -0.089 0.000 0.273 217 H C 2.004 177.244 175.328 -0.147 0.000 1.000 217 H CA 1.768 57.744 56.048 -0.119 0.000 1.195 217 H CB -1.306 28.343 29.762 -0.189 0.000 1.368 217 H HN 1.418 nan 8.280 nan 0.000 0.592 218 N N -0.209 118.432 118.700 -0.099 0.000 2.829 218 N HA -0.182 4.504 4.740 -0.089 0.000 0.250 218 N C 0.595 176.015 175.510 -0.150 0.000 1.090 218 N CA 1.079 54.086 53.050 -0.070 0.000 0.781 218 N CB -2.162 36.298 38.487 -0.045 0.000 1.124 218 N HN 1.073 nan 8.380 nan 0.000 0.559 219 R N -0.548 119.725 120.500 -0.379 0.000 2.691 219 R HA 0.885 5.172 4.340 -0.089 0.000 0.259 219 R C 0.438 176.435 176.300 -0.505 0.000 1.048 219 R CA 0.143 55.858 56.100 -0.641 0.000 1.086 219 R CB 1.605 30.979 30.300 -1.543 0.000 1.166 219 R HN 1.059 nan 8.270 nan 0.000 0.526 220 S N -1.408 114.050 115.700 -0.403 0.000 2.655 220 S HA 0.192 4.608 4.470 -0.089 0.000 0.266 220 S C -0.357 174.370 174.600 0.212 0.000 1.149 220 S CA -1.060 57.210 58.200 0.117 0.000 0.818 220 S CB 0.395 63.805 63.200 0.350 0.000 1.130 220 S HN 0.812 nan 8.310 nan 0.000 0.476 221 W N 1.005 122.660 121.300 0.591 0.000 2.467 221 W HA 0.088 4.659 4.660 -0.148 0.000 0.275 221 W C 1.661 178.423 176.519 0.405 0.000 1.239 221 W CA 0.902 58.549 57.345 0.503 0.000 1.266 221 W CB -0.105 29.615 29.460 0.433 0.000 1.112 221 W HN 0.701 nan 8.180 nan 0.000 0.576 222 D N 0.006 120.702 120.400 0.492 0.000 2.097 222 D HA -0.213 4.374 4.640 -0.089 0.000 0.197 222 D C 1.604 178.027 176.300 0.206 0.000 0.984 222 D CA 1.440 55.625 54.000 0.309 0.000 0.826 222 D CB -0.698 40.238 40.800 0.226 0.000 0.973 222 D HN 0.163 nan 8.370 nan 0.000 0.460 223 D N -0.007 120.493 120.400 0.166 0.000 2.182 223 D HA -0.132 4.454 4.640 -0.089 0.000 0.201 223 D C 0.971 177.201 176.300 -0.117 0.000 0.986 223 D CA 0.116 54.144 54.000 0.046 0.000 0.847 223 D CB -0.015 40.835 40.800 0.084 0.000 0.942 223 D HN 0.023 nan 8.370 nan 0.000 0.467 227 L N 2.386 123.476 121.223 -0.221 0.000 2.083 227 L HA 0.202 4.488 4.340 -0.089 0.000 0.209 227 L C 2.614 179.338 176.870 -0.245 0.000 1.083 227 L CA 2.364 57.071 54.840 -0.222 0.000 0.752 227 L CB -1.084 40.800 42.059 -0.292 0.000 0.899 227 L HN 0.516 nan 8.230 nan 0.000 0.433 228 G N -0.462 108.100 108.800 -0.397 0.000 2.433 228 G HA2 -0.334 3.573 3.960 -0.089 0.000 0.216 228 G HA3 -0.334 3.573 3.960 -0.089 0.000 0.216 228 G C 1.838 176.638 174.900 -0.167 0.000 1.186 228 G CA 1.452 46.330 45.100 -0.370 0.000 0.779 228 G HN 0.403 nan 8.290 nan 0.000 0.543 229 K N 0.362 120.685 120.400 -0.128 0.000 2.160 229 K HA -0.035 4.232 4.320 -0.089 0.000 0.206 229 K C 1.742 178.325 176.600 -0.029 0.000 1.047 229 K CA 1.708 57.965 56.287 -0.051 0.000 0.930 229 K CB -0.641 31.838 32.500 -0.034 0.000 0.720 229 K HN 0.647 nan 8.250 nan 0.000 0.450 233 E N 1.442 121.687 120.200 0.075 0.000 2.047 233 E HA -0.157 4.140 4.350 -0.089 0.000 0.191 233 E C 0.895 177.531 176.600 0.061 0.000 0.987 233 E CA 1.542 57.977 56.400 0.058 0.000 0.799 233 E CB 0.006 29.724 29.700 0.031 0.000 0.752 233 E HN 0.317 nan 8.360 nan 0.000 0.449 234 D N 0.540 120.981 120.400 0.068 0.000 2.106 234 D HA -0.208 4.378 4.640 -0.089 0.000 0.191 234 D C 1.876 178.231 176.300 0.091 0.000 0.997 234 D CA 1.166 55.204 54.000 0.063 0.000 0.834 234 D CB -0.500 40.337 40.800 0.063 0.000 0.956 234 D HN 0.169 nan 8.370 nan 0.000 0.448 235 Y N 2.155 122.459 120.300 0.008 0.000 2.081 235 Y HA -0.238 4.259 4.550 -0.088 0.000 0.280 235 Y C 2.214 178.122 175.900 0.015 0.000 1.163 235 Y CA 1.877 59.985 58.100 0.013 0.000 1.135 235 Y CB -0.374 38.103 38.460 0.028 0.000 0.970 235 Y HN 0.007 nan 8.280 nan 0.000 0.498 236 E N -0.523 119.657 120.200 -0.033 0.000 2.049 236 E HA -0.324 3.973 4.350 -0.089 0.000 0.198 236 E C 2.566 179.087 176.600 -0.131 0.000 1.007 236 E CA 1.918 58.246 56.400 -0.121 0.000 0.809 236 E CB -0.356 29.348 29.700 0.007 0.000 0.749 236 E HN 0.529 nan 8.360 nan 0.000 0.450 237 R N 0.995 121.458 120.500 -0.062 0.000 2.081 237 R HA -0.008 4.279 4.340 -0.089 0.000 0.235 237 R C 2.306 178.561 176.300 -0.075 0.000 1.131 237 R CA 1.755 57.824 56.100 -0.052 0.000 0.960 237 R CB -1.529 28.758 30.300 -0.022 0.000 0.856 237 R HN 0.291 nan 8.270 nan 0.000 0.436 238 A N 1.179 123.948 122.820 -0.086 0.000 1.858 238 A HA -0.156 4.111 4.320 -0.089 0.000 0.216 238 A C 2.121 179.624 177.584 -0.136 0.000 1.190 238 A CA 1.526 53.511 52.037 -0.087 0.000 0.617 238 A CB -0.216 18.753 19.000 -0.052 0.000 0.827 238 A HN 0.540 nan 8.150 nan 0.000 0.443 239 E N -0.113 119.933 120.200 -0.257 0.000 2.268 239 E HA -0.023 4.274 4.350 -0.089 0.000 0.195 239 E C 1.840 178.344 176.600 -0.160 0.000 0.995 239 E CA 1.008 57.250 56.400 -0.263 0.000 0.836 239 E CB -0.449 28.958 29.700 -0.488 0.000 0.763 239 E HN 0.589 nan 8.360 nan 0.000 0.491 240 A N 0.583 123.322 122.820 -0.134 0.000 2.251 240 A HA 0.198 4.464 4.320 -0.089 0.000 0.209 240 A C 1.181 178.730 177.584 -0.059 0.000 1.187 240 A CA 0.770 52.758 52.037 -0.082 0.000 0.823 240 A CB -0.270 18.689 19.000 -0.068 0.000 0.846 240 A HN 0.210 nan 8.150 nan 0.000 0.486 241 E N -1.053 119.109 120.200 -0.062 0.000 2.254 241 E HA 0.779 5.075 4.350 -0.089 0.000 0.258 241 E C -0.179 176.398 176.600 -0.038 0.000 1.033 241 E CA -0.007 56.367 56.400 -0.043 0.000 0.893 241 E CB 0.524 30.200 29.700 -0.039 0.000 1.204 241 E HN 1.258 nan 8.360 nan 0.000 0.425 242 K N 0.000 120.383 120.400 -0.029 0.000 2.780 242 K HA 0.000 4.266 4.320 -0.089 0.000 0.191 242 K CA 0.000 nan 56.287 nan 0.000 0.838 242 K CB 0.000 nan 32.500 nan 0.000 1.064 242 K HN 0.000 nan 8.250 nan 0.000 0.543