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 1x46_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPTWVDMEAG DIALVKSSWA QIHDKEVDIL YNFFKSYPAS QAKFSAFAGK DATA SEQUENCE DLESLKDTAP FALHATRIVS VINEAIALMG VAENRPALKN VLKQQGINHK DATA SEQUENCE GRGVTAAHFE EFETALEAFL ESHASGYNAG TKKAWDSAFN NMYSVVFPEL 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.388 176.300 0.146 0.000 2.045 1 D CA 0.000 54.123 54.000 0.206 0.000 0.868 1 D CB 0.000 40.946 40.800 0.244 0.000 0.688 2 P HA 0.284 nan 4.420 nan 0.000 0.270 2 P C -0.637 176.707 177.300 0.072 0.000 1.223 2 P CA 0.045 63.190 63.100 0.076 0.000 0.785 2 P CB 0.414 32.132 31.700 0.031 0.000 0.923 3 T N 1.391 115.985 114.554 0.068 0.000 2.794 3 T HA 0.149 4.213 4.350 -0.476 0.000 0.280 3 T C -0.701 174.070 174.700 0.118 0.000 0.987 3 T CA -0.400 61.757 62.100 0.096 0.000 0.993 3 T CB 0.483 69.397 68.868 0.077 0.000 0.939 3 T HN 0.348 nan 8.240 nan 0.000 0.449 4 W N 4.650 125.928 121.300 -0.036 0.000 2.322 4 W HA 0.337 4.712 4.660 -0.474 0.000 0.328 4 W C -1.430 175.063 176.519 -0.043 0.000 1.395 4 W CA -0.169 57.145 57.345 -0.052 0.000 1.267 4 W CB 0.180 29.606 29.460 -0.057 0.000 1.259 4 W HN 0.276 nan 8.180 nan 0.000 0.560 5 V N 7.485 127.322 119.914 -0.128 0.000 2.409 5 V HA 0.025 3.860 4.120 -0.476 0.000 0.290 5 V C 0.094 176.084 176.094 -0.173 0.000 1.017 5 V CA -0.945 61.326 62.300 -0.048 0.000 0.841 5 V CB 1.338 33.116 31.823 -0.075 0.000 1.003 5 V HN 0.386 nan 8.190 nan 0.000 0.426 6 D N 5.029 125.468 120.400 0.066 0.000 2.533 6 D HA 0.071 4.426 4.640 -0.476 0.000 0.236 6 D C 0.206 176.463 176.300 -0.072 0.000 1.137 6 D CA 0.715 54.760 54.000 0.074 0.000 0.867 6 D CB 0.861 41.759 40.800 0.163 0.000 1.170 6 D HN 0.391 nan 8.370 nan 0.000 0.474 7 M N 1.615 121.138 119.600 -0.129 0.000 2.242 7 M HA 0.064 4.259 4.480 -0.476 0.000 0.344 7 M C 0.783 177.031 176.300 -0.087 0.000 1.140 7 M CA -0.033 55.177 55.300 -0.149 0.000 1.160 7 M CB 0.789 33.265 32.600 -0.208 0.000 1.491 7 M HN 0.155 nan 8.290 nan 0.000 0.459 8 E N 0.722 120.871 120.200 -0.085 0.000 2.383 8 E HA 0.114 4.179 4.350 -0.476 0.000 0.264 8 E C 0.665 177.222 176.600 -0.071 0.000 1.050 8 E CA -0.153 56.209 56.400 -0.063 0.000 0.896 8 E CB 0.920 30.586 29.700 -0.056 0.000 0.982 8 E HN 0.782 nan 8.360 nan 0.000 0.424 9 A N 3.046 125.834 122.820 -0.054 0.000 1.940 9 A HA -0.160 3.875 4.320 -0.476 0.000 0.219 9 A C 2.061 179.608 177.584 -0.062 0.000 1.176 9 A CA 1.918 53.922 52.037 -0.054 0.000 0.631 9 A CB -0.931 18.047 19.000 -0.037 0.000 0.814 9 A HN 0.789 nan 8.150 nan 0.000 0.446 10 G N -0.412 108.355 108.800 -0.056 0.000 2.408 10 G HA2 -0.210 3.464 3.960 -0.476 0.000 0.217 10 G HA3 -0.210 3.464 3.960 -0.476 0.000 0.217 10 G C 1.140 175.993 174.900 -0.078 0.000 1.150 10 G CA 1.173 46.239 45.100 -0.056 0.000 0.776 10 G HN 0.450 nan 8.290 nan 0.000 0.542 11 D N 0.619 120.962 120.400 -0.096 0.000 2.144 11 D HA -0.055 4.299 4.640 -0.476 0.000 0.199 11 D C 2.545 178.731 176.300 -0.191 0.000 0.984 11 D CA 0.371 54.290 54.000 -0.135 0.000 0.834 11 D CB -0.170 40.548 40.800 -0.136 0.000 0.955 11 D HN 0.364 nan 8.370 nan 0.000 0.465 12 I N 1.087 121.552 120.570 -0.175 0.000 2.208 12 I HA -0.284 3.601 4.170 -0.476 0.000 0.245 12 I C 2.423 178.439 176.117 -0.169 0.000 1.097 12 I CA 1.145 62.327 61.300 -0.198 0.000 1.363 12 I CB -0.226 37.688 38.000 -0.144 0.000 1.051 12 I HN -0.064 nan 8.210 nan 0.000 0.413 13 A N 0.730 123.484 122.820 -0.111 0.000 1.933 13 A HA -0.139 3.896 4.320 -0.476 0.000 0.218 13 A C 2.303 179.845 177.584 -0.071 0.000 1.175 13 A CA 1.323 53.316 52.037 -0.073 0.000 0.628 13 A CB -0.735 18.238 19.000 -0.045 0.000 0.814 13 A HN 0.388 nan 8.150 nan 0.000 0.444 14 L N -0.706 120.460 121.223 -0.095 0.000 2.056 14 L HA -0.145 3.909 4.340 -0.476 0.000 0.207 14 L C 2.533 179.351 176.870 -0.086 0.000 1.078 14 L CA 0.971 55.773 54.840 -0.063 0.000 0.749 14 L CB -0.526 41.492 42.059 -0.069 0.000 0.901 14 L HN 0.249 nan 8.230 nan 0.000 0.433 15 V N 0.015 119.734 119.914 -0.324 0.000 2.261 15 V HA -0.298 3.536 4.120 -0.476 0.000 0.246 15 V C 2.465 178.439 176.094 -0.200 0.000 1.047 15 V CA 1.806 63.720 62.300 -0.643 0.000 1.015 15 V CB -0.528 30.652 31.823 -1.071 0.000 0.642 15 V HN 0.412 nan 8.190 nan 0.000 0.446 16 K N 0.846 121.170 120.400 -0.127 0.000 2.063 16 K HA -0.171 3.863 4.320 -0.476 0.000 0.208 16 K C 2.398 179.077 176.600 0.132 0.000 1.048 16 K CA 1.879 58.190 56.287 0.040 0.000 0.928 16 K CB -0.375 32.130 32.500 0.007 0.000 0.713 16 K HN 0.654 nan 8.250 nan 0.000 0.442 17 S N 0.717 116.466 115.700 0.083 0.000 2.387 17 S HA -0.124 4.060 4.470 -0.476 0.000 0.226 17 S C 2.182 176.863 174.600 0.135 0.000 1.026 17 S CA 1.305 59.555 58.200 0.083 0.000 0.972 17 S CB -0.332 62.900 63.200 0.052 0.000 0.814 17 S HN 0.318 nan 8.310 nan 0.000 0.477 18 S N 0.621 116.470 115.700 0.247 0.000 2.387 18 S HA -0.062 4.123 4.470 -0.476 0.000 0.226 18 S C 1.650 176.507 174.600 0.428 0.000 1.026 18 S CA 0.517 58.931 58.200 0.357 0.000 0.972 18 S CB -1.276 62.250 63.200 0.544 0.000 0.814 18 S HN 0.782 nan 8.310 nan 0.000 0.477 19 W N 2.613 124.122 121.300 0.350 0.000 2.338 19 W HA -0.161 4.210 4.660 -0.482 0.000 0.304 19 W C 2.367 178.849 176.519 -0.063 0.000 1.212 19 W CA 1.366 58.883 57.345 0.287 0.000 1.264 19 W CB -0.471 29.179 29.460 0.316 0.000 1.142 19 W HN 0.456 nan 8.180 nan 0.000 0.512 20 A N 0.594 123.265 122.820 -0.247 0.000 2.076 20 A HA -0.257 3.777 4.320 -0.476 0.000 0.220 20 A C 1.873 179.086 177.584 -0.620 0.000 1.160 20 A CA 1.736 53.308 52.037 -0.774 0.000 0.653 20 A CB -0.819 18.015 19.000 -0.276 0.000 0.801 20 A HN 0.578 nan 8.150 nan 0.000 0.455 21 Q N -1.014 118.630 119.800 -0.259 0.000 2.378 21 Q HA 0.047 4.102 4.340 -0.476 0.000 0.205 21 Q C 1.645 177.568 176.000 -0.129 0.000 0.954 21 Q CA 1.325 57.052 55.803 -0.127 0.000 0.901 21 Q CB -0.078 28.660 28.738 -0.001 0.000 0.981 21 Q HN 1.000 nan 8.270 nan 0.000 0.483 22 I N -3.411 117.025 120.570 -0.224 0.000 4.327 22 I HA 0.120 4.005 4.170 -0.476 0.000 0.331 22 I C 1.548 177.464 176.117 -0.336 0.000 1.348 22 I CA -0.243 60.975 61.300 -0.137 0.000 1.152 22 I CB 0.007 38.073 38.000 0.110 0.000 1.151 22 I HN -0.017 nan 8.210 nan 0.000 0.410 23 H N 1.260 119.888 119.070 -0.737 0.000 2.546 23 H HA -0.019 4.251 4.556 -0.477 0.000 0.277 23 H C 0.968 176.070 175.328 -0.377 0.000 1.004 23 H CA 1.040 56.544 56.048 -0.906 0.000 1.231 23 H CB -1.133 27.887 29.762 -1.237 0.000 1.382 23 H HN 0.604 nan 8.280 nan 0.000 0.580 24 D N 0.751 121.188 120.400 0.062 0.000 2.358 24 D HA 0.016 4.371 4.640 -0.476 0.000 0.224 24 D C 0.178 176.458 176.300 -0.033 0.000 1.123 24 D CA -0.248 53.742 54.000 -0.017 0.000 0.833 24 D CB -0.132 40.682 40.800 0.023 0.000 0.946 24 D HN 0.341 nan 8.370 nan 0.000 0.505 25 K N 0.567 120.936 120.400 -0.052 0.000 2.981 25 K HA 0.160 4.195 4.320 -0.476 0.000 0.213 25 K C 0.464 177.011 176.600 -0.089 0.000 1.154 25 K CA -0.182 56.086 56.287 -0.033 0.000 1.111 25 K CB 0.754 33.289 32.500 0.058 0.000 0.975 25 K HN -0.085 nan 8.250 nan 0.000 0.462 26 E N 0.346 120.498 120.200 -0.080 0.000 2.058 26 E HA -0.194 3.871 4.350 -0.476 0.000 0.194 26 E C 1.721 178.256 176.600 -0.108 0.000 0.997 26 E CA 1.244 57.592 56.400 -0.088 0.000 0.801 26 E CB -0.134 29.533 29.700 -0.055 0.000 0.746 26 E HN 0.038 nan 8.360 nan 0.000 0.450 27 V N 1.700 121.588 119.914 -0.043 0.000 2.343 27 V HA -0.248 3.587 4.120 -0.476 0.000 0.247 27 V C 1.527 177.681 176.094 0.099 0.000 1.051 27 V CA 2.042 64.373 62.300 0.051 0.000 1.036 27 V CB -0.450 31.457 31.823 0.140 0.000 0.654 27 V HN 0.239 nan 8.190 nan 0.000 0.451 28 D N -0.169 120.241 120.400 0.016 0.000 2.144 28 D HA -0.087 4.267 4.640 -0.476 0.000 0.200 28 D C 2.053 178.226 176.300 -0.211 0.000 0.978 28 D CA 1.161 55.185 54.000 0.040 0.000 0.833 28 D CB -0.126 40.762 40.800 0.146 0.000 0.961 28 D HN 0.400 nan 8.370 nan 0.000 0.470 29 I N 0.305 120.555 120.570 -0.534 0.000 2.179 29 I HA -0.234 3.650 4.170 -0.476 0.000 0.242 29 I C 2.294 178.202 176.117 -0.348 0.000 1.088 29 I CA 0.504 61.341 61.300 -0.772 0.000 1.357 29 I CB -0.054 37.617 38.000 -0.547 0.000 1.051 29 I HN -0.000 nan 8.210 nan 0.000 0.409 30 L N 0.063 121.141 121.223 -0.241 0.000 2.056 30 L HA -0.256 3.798 4.340 -0.476 0.000 0.207 30 L C 2.473 179.242 176.870 -0.168 0.000 1.078 30 L CA 1.827 56.469 54.840 -0.331 0.000 0.749 30 L CB -0.934 40.711 42.059 -0.690 0.000 0.901 30 L HN 0.252 nan 8.230 nan 0.000 0.433 31 Y N 0.286 120.632 120.300 0.075 0.000 2.165 31 Y HA -0.342 3.943 4.550 -0.443 0.000 0.286 31 Y C 2.550 178.492 175.900 0.071 0.000 1.155 31 Y CA 2.234 60.444 58.100 0.184 0.000 1.164 31 Y CB -0.373 38.173 38.460 0.143 0.000 0.978 31 Y HN 0.482 nan 8.280 nan 0.000 0.513 32 N N -0.302 118.478 118.700 0.133 0.000 2.166 32 N HA -0.243 4.212 4.740 -0.476 0.000 0.186 32 N C 1.741 177.270 175.510 0.032 0.000 1.019 32 N CA 1.543 54.645 53.050 0.087 0.000 0.856 32 N CB -0.710 37.887 38.487 0.183 0.000 0.993 32 N HN 0.410 nan 8.380 nan 0.000 0.426 33 F N 0.244 120.092 119.950 -0.169 0.000 2.075 33 F HA -0.065 4.191 4.527 -0.452 0.000 0.297 33 F C 1.656 177.526 175.800 0.117 0.000 1.113 33 F CA 1.291 59.241 58.000 -0.083 0.000 1.218 33 F CB -0.726 38.136 39.000 -0.230 0.000 0.984 33 F HN -0.006 nan 8.300 nan 0.000 0.472 34 F N 0.797 120.573 119.950 -0.291 0.000 2.234 34 F HA -0.045 4.181 4.527 -0.502 0.000 0.299 34 F C 2.401 177.978 175.800 -0.372 0.000 1.087 34 F CA 1.300 59.050 58.000 -0.416 0.000 1.340 34 F CB -1.411 37.416 39.000 -0.288 0.000 1.031 34 F HN 0.001 nan 8.300 nan 0.000 0.500 35 K N 0.336 120.590 120.400 -0.244 0.000 2.057 35 K HA -0.108 3.927 4.320 -0.476 0.000 0.207 35 K C 2.131 178.584 176.600 -0.245 0.000 1.049 35 K CA 1.687 57.782 56.287 -0.321 0.000 0.931 35 K CB -0.365 31.852 32.500 -0.471 0.000 0.714 35 K HN 0.013 nan 8.250 nan 0.000 0.440 36 S N -0.996 114.563 115.700 -0.234 0.000 2.436 36 S HA -0.001 4.184 4.470 -0.476 0.000 0.228 36 S C -0.213 173.889 174.600 -0.831 0.000 1.014 36 S CA 0.621 58.565 58.200 -0.426 0.000 0.950 36 S CB -0.071 62.951 63.200 -0.297 0.000 0.784 36 S HN 0.285 nan 8.310 nan 0.000 0.504 37 Y N 0.171 120.378 120.300 -0.155 0.000 2.584 37 Y HA 0.359 4.892 4.550 -0.030 0.000 0.358 37 Y C -2.356 173.404 175.900 -0.233 0.000 1.028 37 Y CA -2.372 55.618 58.100 -0.182 0.000 1.148 37 Y CB 0.703 39.036 38.460 -0.212 0.000 1.126 37 Y HN 0.076 nan 8.280 nan 0.000 0.658 38 P HA -0.231 nan 4.420 nan 0.000 0.217 38 P C 1.544 178.761 177.300 -0.137 0.000 1.148 38 P CA 1.945 64.953 63.100 -0.154 0.000 0.828 38 P CB 0.401 32.023 31.700 -0.130 0.000 0.783 39 A N -0.795 121.989 122.820 -0.060 0.000 2.019 39 A HA -0.146 3.888 4.320 -0.476 0.000 0.219 39 A C 2.289 179.824 177.584 -0.082 0.000 1.164 39 A CA 1.870 53.882 52.037 -0.043 0.000 0.644 39 A CB -1.360 17.654 19.000 0.022 0.000 0.805 39 A HN 0.147 nan 8.150 nan 0.000 0.449 40 S N -0.793 114.845 115.700 -0.104 0.000 2.371 40 S HA -0.172 4.013 4.470 -0.476 0.000 0.224 40 S C 2.053 176.646 174.600 -0.012 0.000 1.029 40 S CA 1.178 59.331 58.200 -0.078 0.000 0.978 40 S CB -0.279 62.849 63.200 -0.120 0.000 0.833 40 S HN 0.758 nan 8.310 nan 0.000 0.466 41 Q N 1.094 120.648 119.800 -0.410 0.000 2.181 41 Q HA -0.114 3.941 4.340 -0.476 0.000 0.205 41 Q C 2.004 177.893 176.000 -0.184 0.000 0.980 41 Q CA 1.332 56.641 55.803 -0.824 0.000 0.862 41 Q CB -0.312 27.743 28.738 -1.138 0.000 0.905 41 Q HN 0.566 nan 8.270 nan 0.000 0.429 42 A N 0.605 123.357 122.820 -0.113 0.000 2.178 42 A HA -0.136 3.898 4.320 -0.476 0.000 0.218 42 A C 1.632 179.216 177.584 0.000 0.000 1.157 42 A CA 1.070 53.081 52.037 -0.044 0.000 0.689 42 A CB -0.166 18.803 19.000 -0.051 0.000 0.787 42 A HN 0.314 nan 8.150 nan 0.000 0.465 43 K N -1.370 119.051 120.400 0.035 0.000 2.361 43 K HA 0.122 4.157 4.320 -0.476 0.000 0.196 43 K C -0.707 175.813 176.600 -0.134 0.000 1.039 43 K CA 0.089 56.335 56.287 -0.069 0.000 1.001 43 K CB 0.075 32.476 32.500 -0.165 0.000 0.795 43 K HN 0.496 nan 8.250 nan 0.000 0.495 44 F N 0.887 120.798 119.950 -0.065 0.000 2.420 44 F HA 0.071 4.310 4.527 -0.479 0.000 0.352 44 F C 1.576 177.281 175.800 -0.159 0.000 1.108 44 F CA -0.393 57.557 58.000 -0.083 0.000 1.162 44 F CB 1.558 40.589 39.000 0.051 0.000 1.118 44 F HN -0.123 nan 8.300 nan 0.000 0.510 45 S N 2.121 117.780 115.700 -0.067 0.000 2.383 45 S HA -0.225 3.959 4.470 -0.476 0.000 0.229 45 S C 2.107 176.611 174.600 -0.161 0.000 1.030 45 S CA 1.393 59.533 58.200 -0.099 0.000 1.002 45 S CB -0.216 62.924 63.200 -0.100 0.000 0.829 45 S HN 0.761 nan 8.310 nan 0.000 0.467 46 A N -0.140 122.456 122.820 -0.372 0.000 2.123 46 A HA 0.250 4.285 4.320 -0.476 0.000 0.214 46 A C 1.292 178.613 177.584 -0.437 0.000 1.152 46 A CA 0.692 52.406 52.037 -0.538 0.000 0.728 46 A CB -0.279 18.194 19.000 -0.880 0.000 0.814 46 A HN 0.492 nan 8.150 nan 0.000 0.464 47 F N -0.963 119.047 119.950 0.100 0.000 2.752 47 F HA 0.475 4.719 4.527 -0.472 0.000 0.310 47 F C 1.304 177.076 175.800 -0.047 0.000 1.097 47 F CA -0.832 57.183 58.000 0.025 0.000 1.238 47 F CB -0.574 38.397 39.000 -0.049 0.000 1.061 47 F HN 0.083 nan 8.300 nan 0.000 0.591 48 A N 0.595 123.474 122.820 0.098 0.000 2.546 48 A HA 0.419 4.454 4.320 -0.476 0.000 0.243 48 A C 1.656 179.250 177.584 0.016 0.000 1.063 48 A CA 0.895 52.949 52.037 0.028 0.000 0.757 48 A CB -0.803 18.204 19.000 0.012 0.000 0.991 48 A HN 1.095 nan 8.150 nan 0.000 0.503 49 G N 1.808 110.603 108.800 -0.008 0.000 2.184 49 G HA2 -0.248 3.427 3.960 -0.476 0.000 0.264 49 G HA3 -0.248 3.427 3.960 -0.476 0.000 0.264 49 G C 0.314 175.215 174.900 0.002 0.000 0.975 49 G CA 0.870 45.965 45.100 -0.008 0.000 0.642 49 G HN 0.847 nan 8.290 nan 0.000 0.536 50 K N 0.755 121.168 120.400 0.021 0.000 2.098 50 K HA 0.331 4.366 4.320 -0.476 0.000 0.261 50 K C -0.485 176.115 176.600 0.001 0.000 0.987 50 K CA -0.746 55.560 56.287 0.032 0.000 0.916 50 K CB 1.127 33.683 32.500 0.093 0.000 1.039 50 K HN 0.200 nan 8.250 nan 0.000 0.455 51 D N 2.263 122.660 120.400 -0.005 0.000 2.383 51 D HA -0.032 4.323 4.640 -0.476 0.000 0.252 51 D C 0.877 177.153 176.300 -0.041 0.000 1.166 51 D CA -0.156 53.829 54.000 -0.024 0.000 0.879 51 D CB 1.100 41.889 40.800 -0.017 0.000 1.164 51 D HN 0.275 nan 8.370 nan 0.000 0.462 52 L N 4.978 126.167 121.223 -0.057 0.000 2.131 52 L HA -0.149 3.906 4.340 -0.476 0.000 0.210 52 L C 1.937 178.781 176.870 -0.042 0.000 1.092 52 L CA 1.646 56.438 54.840 -0.080 0.000 0.759 52 L CB -0.293 41.704 42.059 -0.104 0.000 0.903 52 L HN 0.428 nan 8.230 nan 0.000 0.435 53 E N -0.715 119.489 120.200 0.006 0.000 2.204 53 E HA -0.104 3.961 4.350 -0.476 0.000 0.194 53 E C 2.233 178.801 176.600 -0.052 0.000 0.989 53 E CA 1.178 57.585 56.400 0.011 0.000 0.824 53 E CB -0.195 29.516 29.700 0.017 0.000 0.756 53 E HN 0.515 nan 8.360 nan 0.000 0.477 54 S N 0.722 116.390 115.700 -0.053 0.000 2.395 54 S HA 0.041 4.225 4.470 -0.476 0.000 0.225 54 S C 2.102 176.655 174.600 -0.079 0.000 1.027 54 S CA 0.308 58.479 58.200 -0.048 0.000 0.965 54 S CB -0.014 63.175 63.200 -0.018 0.000 0.812 54 S HN 0.160 nan 8.310 nan 0.000 0.482 55 L N 1.050 122.187 121.223 -0.144 0.000 2.093 55 L HA 0.030 4.084 4.340 -0.476 0.000 0.208 55 L C 1.236 177.843 176.870 -0.440 0.000 1.085 55 L CA 0.718 55.420 54.840 -0.230 0.000 0.755 55 L CB -0.260 41.606 42.059 -0.320 0.000 0.904 55 L HN 0.153 nan 8.230 nan 0.000 0.435 56 K N 0.856 120.924 120.400 -0.554 0.000 2.489 56 K HA -0.117 3.917 4.320 -0.476 0.000 0.278 56 K C 0.046 176.558 176.600 -0.147 0.000 1.000 56 K CA 0.496 56.512 56.287 -0.451 0.000 1.012 56 K CB 0.267 32.550 32.500 -0.361 0.000 0.903 56 K HN 0.160 nan 8.250 nan 0.000 0.485 57 D N 0.855 121.245 120.400 -0.017 0.000 3.077 57 D HA -0.157 4.198 4.640 -0.476 0.000 0.212 57 D C -0.273 176.062 176.300 0.058 0.000 1.125 57 D CA 1.577 55.593 54.000 0.026 0.000 0.970 57 D CB -1.426 39.366 40.800 -0.013 0.000 1.110 57 D HN 0.762 nan 8.370 nan 0.000 0.419 58 T N -3.493 111.120 114.554 0.098 0.000 2.929 58 T HA 0.720 4.785 4.350 -0.476 0.000 0.284 58 T C 1.484 176.302 174.700 0.196 0.000 1.014 58 T CA -0.086 62.094 62.100 0.134 0.000 1.051 58 T CB 2.300 71.252 68.868 0.141 0.000 1.028 58 T HN -0.001 nan 8.240 nan 0.000 0.485 59 A N 2.043 124.959 122.820 0.160 0.000 1.902 59 A HA 0.143 4.178 4.320 -0.476 0.000 0.217 59 A C -0.260 177.454 177.584 0.217 0.000 1.181 59 A CA 0.995 53.127 52.037 0.159 0.000 0.623 59 A CB -1.920 17.147 19.000 0.111 0.000 0.818 59 A HN 0.733 nan 8.150 nan 0.000 0.443 60 P HA -0.145 nan 4.420 nan 0.000 0.216 60 P C 1.347 178.980 177.300 0.555 0.000 1.150 60 P CA 0.891 64.194 63.100 0.337 0.000 0.837 60 P CB -0.115 31.771 31.700 0.311 0.000 0.786 61 F N 0.665 120.847 119.950 0.387 0.000 2.113 61 F HA -0.105 4.130 4.527 -0.486 0.000 0.297 61 F C 2.280 178.177 175.800 0.161 0.000 1.103 61 F CA 1.531 59.672 58.000 0.234 0.000 1.248 61 F CB -0.889 38.135 39.000 0.039 0.000 0.999 61 F HN -0.151 nan 8.300 nan 0.000 0.475 62 A N 0.030 122.998 122.820 0.246 0.000 1.933 62 A HA -0.166 3.868 4.320 -0.476 0.000 0.218 62 A C 2.079 179.704 177.584 0.068 0.000 1.175 62 A CA 1.642 53.742 52.037 0.105 0.000 0.628 62 A CB -1.205 17.869 19.000 0.123 0.000 0.814 62 A HN 0.484 nan 8.150 nan 0.000 0.444 63 L N -0.777 120.531 121.223 0.141 0.000 1.989 63 L HA -0.188 3.866 4.340 -0.476 0.000 0.211 63 L C 2.307 179.248 176.870 0.118 0.000 1.071 63 L CA 2.934 57.852 54.840 0.129 0.000 0.749 63 L CB -0.980 41.177 42.059 0.164 0.000 0.890 63 L HN 0.594 nan 8.230 nan 0.000 0.431 64 H N -0.530 118.626 119.070 0.144 0.000 2.357 64 H HA 0.010 4.279 4.556 -0.478 0.000 0.301 64 H C 2.078 177.411 175.328 0.009 0.000 1.082 64 H CA 1.573 57.714 56.048 0.156 0.000 1.342 64 H CB -0.160 29.826 29.762 0.372 0.000 1.389 64 H HN 0.456 nan 8.280 nan 0.000 0.511 65 A N -0.678 122.021 122.820 -0.203 0.000 1.908 65 A HA -0.214 3.820 4.320 -0.476 0.000 0.218 65 A C 2.482 179.981 177.584 -0.143 0.000 1.181 65 A CA 2.258 54.145 52.037 -0.250 0.000 0.627 65 A CB -1.092 17.726 19.000 -0.302 0.000 0.818 65 A HN 0.557 nan 8.150 nan 0.000 0.445 66 T N -0.489 114.011 114.554 -0.089 0.000 2.777 66 T HA -0.123 3.942 4.350 -0.476 0.000 0.266 66 T C 2.040 176.712 174.700 -0.047 0.000 1.040 66 T CA 1.482 63.557 62.100 -0.041 0.000 1.141 66 T CB -0.230 68.631 68.868 -0.012 0.000 0.868 66 T HN 0.525 nan 8.240 nan 0.000 0.444 67 R N 0.409 120.853 120.500 -0.095 0.000 2.083 67 R HA 0.007 4.061 4.340 -0.476 0.000 0.237 67 R C 2.437 178.678 176.300 -0.097 0.000 1.137 67 R CA 1.311 57.356 56.100 -0.093 0.000 0.951 67 R CB -0.525 29.704 30.300 -0.118 0.000 0.851 67 R HN 0.390 nan 8.270 nan 0.000 0.434 68 I N 0.078 120.539 120.570 -0.183 0.000 2.179 68 I HA -0.260 3.624 4.170 -0.476 0.000 0.242 68 I C 2.219 178.355 176.117 0.032 0.000 1.088 68 I CA 1.184 62.437 61.300 -0.080 0.000 1.357 68 I CB -0.210 37.746 38.000 -0.073 0.000 1.051 68 I HN 0.000 nan 8.210 nan 0.000 0.409 69 V N -0.256 119.706 119.914 0.080 0.000 2.515 69 V HA -0.254 3.581 4.120 -0.476 0.000 0.250 69 V C 2.568 178.781 176.094 0.200 0.000 1.058 69 V CA 1.920 64.362 62.300 0.236 0.000 1.064 69 V CB -0.276 31.681 31.823 0.224 0.000 0.675 69 V HN 0.435 nan 8.190 nan 0.000 0.461 70 S N -0.221 115.535 115.700 0.094 0.000 2.370 70 S HA -0.182 4.002 4.470 -0.476 0.000 0.226 70 S C 1.963 176.602 174.600 0.064 0.000 1.033 70 S CA 2.044 60.286 58.200 0.071 0.000 1.011 70 S CB -0.139 63.082 63.200 0.035 0.000 0.852 70 S HN 0.362 nan 8.310 nan 0.000 0.457 71 V N 1.881 121.821 119.914 0.043 0.000 2.379 71 V HA -0.089 3.745 4.120 -0.476 0.000 0.245 71 V C 2.234 178.317 176.094 -0.018 0.000 1.044 71 V CA 1.726 64.035 62.300 0.016 0.000 1.036 71 V CB -0.606 31.228 31.823 0.019 0.000 0.664 71 V HN 0.501 nan 8.190 nan 0.000 0.453 72 I N 0.495 121.048 120.570 -0.027 0.000 2.163 72 I HA -0.241 3.644 4.170 -0.476 0.000 0.243 72 I C 2.424 178.434 176.117 -0.179 0.000 1.085 72 I CA 1.502 62.693 61.300 -0.182 0.000 1.347 72 I CB -0.612 37.200 38.000 -0.313 0.000 1.044 72 I HN 0.339 nan 8.210 nan 0.000 0.408 73 N N 0.786 119.549 118.700 0.105 0.000 2.061 73 N HA -0.255 4.200 4.740 -0.476 0.000 0.193 73 N C 1.780 177.342 175.510 0.087 0.000 1.030 73 N CA 1.524 54.726 53.050 0.253 0.000 0.856 73 N CB -0.356 38.308 38.487 0.294 0.000 1.023 73 N HN 0.431 nan 8.380 nan 0.000 0.424 74 E N 0.195 120.419 120.200 0.041 0.000 2.051 74 E HA -0.104 3.961 4.350 -0.476 0.000 0.192 74 E C 1.802 178.384 176.600 -0.030 0.000 0.991 74 E CA 1.069 57.477 56.400 0.012 0.000 0.799 74 E CB -0.061 29.645 29.700 0.010 0.000 0.748 74 E HN 0.344 nan 8.360 nan 0.000 0.449 75 A N 1.021 123.798 122.820 -0.072 0.000 1.902 75 A HA -0.172 3.863 4.320 -0.476 0.000 0.217 75 A C 2.154 179.652 177.584 -0.144 0.000 1.181 75 A CA 1.350 53.321 52.037 -0.110 0.000 0.623 75 A CB -0.607 18.302 19.000 -0.153 0.000 0.818 75 A HN 0.332 nan 8.150 nan 0.000 0.443 76 I N -0.359 120.094 120.570 -0.196 0.000 2.315 76 I HA -0.234 3.650 4.170 -0.476 0.000 0.248 76 I C 2.910 178.971 176.117 -0.095 0.000 1.117 76 I CA 0.851 62.019 61.300 -0.220 0.000 1.404 76 I CB -0.283 37.502 38.000 -0.358 0.000 1.071 76 I HN 0.358 nan 8.210 nan 0.000 0.419 77 A N 0.870 123.674 122.820 -0.026 0.000 1.978 77 A HA -0.152 3.882 4.320 -0.476 0.000 0.220 77 A C 2.204 179.780 177.584 -0.015 0.000 1.170 77 A CA 1.394 53.435 52.037 0.007 0.000 0.636 77 A CB -0.763 18.258 19.000 0.035 0.000 0.810 77 A HN 0.432 nan 8.150 nan 0.000 0.448 78 L N -0.917 120.288 121.223 -0.030 0.000 2.478 78 L HA 0.059 4.113 4.340 -0.476 0.000 0.223 78 L C 0.896 177.747 176.870 -0.030 0.000 1.140 78 L CA -0.219 54.605 54.840 -0.026 0.000 0.842 78 L CB -0.413 41.632 42.059 -0.024 0.000 0.953 78 L HN 0.401 nan 8.230 nan 0.000 0.452 79 M N -0.668 118.898 119.600 -0.056 0.000 2.243 79 M HA 0.206 4.401 4.480 -0.476 0.000 0.341 79 M C 1.309 177.581 176.300 -0.047 0.000 1.130 79 M CA 1.086 56.348 55.300 -0.064 0.000 1.162 79 M CB 0.757 33.277 32.600 -0.133 0.000 1.497 79 M HN 0.185 nan 8.290 nan 0.000 0.456 80 G N 1.346 110.126 108.800 -0.033 0.000 2.194 80 G HA2 -0.158 3.517 3.960 -0.476 0.000 0.236 80 G HA3 -0.158 3.517 3.960 -0.476 0.000 0.236 80 G C -0.374 174.517 174.900 -0.015 0.000 0.987 80 G CA -0.270 44.812 45.100 -0.031 0.000 0.635 80 G HN 0.596 nan 8.290 nan 0.000 0.520 81 V N 0.601 120.510 119.914 -0.008 0.000 2.525 81 V HA 0.721 4.555 4.120 -0.476 0.000 0.299 81 V C 1.249 177.339 176.094 -0.006 0.000 1.034 81 V CA 0.087 62.382 62.300 -0.008 0.000 0.863 81 V CB 1.169 32.985 31.823 -0.010 0.000 0.999 81 V HN 0.813 nan 8.190 nan 0.000 0.423 82 A N 3.748 126.562 122.820 -0.009 0.000 1.908 82 A HA -0.126 3.908 4.320 -0.476 0.000 0.218 82 A C 1.905 179.473 177.584 -0.027 0.000 1.181 82 A CA 1.809 53.836 52.037 -0.016 0.000 0.627 82 A CB -0.175 18.814 19.000 -0.018 0.000 0.818 82 A HN 0.928 nan 8.150 nan 0.000 0.445 83 E N -0.129 120.057 120.200 -0.023 0.000 2.409 83 E HA -0.146 3.918 4.350 -0.476 0.000 0.198 83 E C 0.488 177.071 176.600 -0.028 0.000 1.024 83 E CA 0.964 57.348 56.400 -0.027 0.000 0.861 83 E CB -0.471 29.217 29.700 -0.021 0.000 0.788 83 E HN 0.535 nan 8.360 nan 0.000 0.521 84 N N 0.982 119.668 118.700 -0.024 0.000 2.280 84 N HA 0.038 4.492 4.740 -0.476 0.000 0.192 84 N C 1.515 177.007 175.510 -0.029 0.000 1.109 84 N CA 0.064 53.100 53.050 -0.023 0.000 0.855 84 N CB 0.023 38.501 38.487 -0.015 0.000 0.974 84 N HN 0.225 nan 8.380 nan 0.000 0.482 85 R N 1.232 121.707 120.500 -0.041 0.000 2.073 85 R HA -0.055 4.000 4.340 -0.476 0.000 0.234 85 R C -0.823 175.416 176.300 -0.101 0.000 1.134 85 R CA 1.424 57.483 56.100 -0.068 0.000 0.952 85 R CB -0.662 29.572 30.300 -0.110 0.000 0.850 85 R HN 0.114 nan 8.270 nan 0.000 0.433 86 P HA -0.120 nan 4.420 nan 0.000 0.215 86 P C 0.802 178.064 177.300 -0.063 0.000 1.153 86 P CA 1.939 64.986 63.100 -0.090 0.000 0.853 86 P CB -0.078 31.578 31.700 -0.072 0.000 0.788 87 A N -0.586 122.207 122.820 -0.045 0.000 1.902 87 A HA -0.182 3.853 4.320 -0.476 0.000 0.217 87 A C 2.155 179.723 177.584 -0.027 0.000 1.181 87 A CA 1.608 53.627 52.037 -0.031 0.000 0.623 87 A CB -1.680 17.306 19.000 -0.023 0.000 0.818 87 A HN 0.180 nan 8.150 nan 0.000 0.443 88 L N -0.107 121.101 121.223 -0.025 0.000 2.017 88 L HA -0.129 3.926 4.340 -0.476 0.000 0.208 88 L C 2.148 179.013 176.870 -0.008 0.000 1.073 88 L CA 2.305 57.139 54.840 -0.011 0.000 0.745 88 L CB -0.543 41.526 42.059 0.016 0.000 0.894 88 L HN 0.321 nan 8.230 nan 0.000 0.432 89 K N -0.450 119.928 120.400 -0.036 0.000 2.147 89 K HA -0.122 3.912 4.320 -0.476 0.000 0.205 89 K C 1.800 178.381 176.600 -0.032 0.000 1.049 89 K CA 1.301 57.560 56.287 -0.047 0.000 0.936 89 K CB -0.285 32.132 32.500 -0.140 0.000 0.722 89 K HN 0.415 nan 8.250 nan 0.000 0.446 90 N N 0.649 119.328 118.700 -0.034 0.000 2.216 90 N HA -0.104 4.350 4.740 -0.476 0.000 0.183 90 N C 1.844 177.350 175.510 -0.007 0.000 1.017 90 N CA 0.709 53.746 53.050 -0.021 0.000 0.861 90 N CB -0.383 38.091 38.487 -0.022 0.000 0.986 90 N HN -0.078 nan 8.380 nan 0.000 0.428 91 V N 1.723 121.632 119.914 -0.008 0.000 2.287 91 V HA -0.188 3.646 4.120 -0.476 0.000 0.248 91 V C 2.327 178.422 176.094 0.002 0.000 1.053 91 V CA 1.310 63.609 62.300 -0.002 0.000 1.027 91 V CB -0.531 31.286 31.823 -0.011 0.000 0.646 91 V HN 0.228 nan 8.190 nan 0.000 0.447 92 L N -0.746 120.473 121.223 -0.007 0.000 2.046 92 L HA -0.195 3.860 4.340 -0.476 0.000 0.208 92 L C 2.577 179.448 176.870 0.000 0.000 1.077 92 L CA 1.725 56.556 54.840 -0.014 0.000 0.747 92 L CB -0.655 41.400 42.059 -0.008 0.000 0.896 92 L HN 0.254 nan 8.230 nan 0.000 0.432 93 K N -0.351 120.054 120.400 0.007 0.000 2.057 93 K HA -0.244 3.790 4.320 -0.476 0.000 0.207 93 K C 2.210 178.831 176.600 0.035 0.000 1.049 93 K CA 1.383 57.680 56.287 0.017 0.000 0.931 93 K CB -0.092 32.411 32.500 0.006 0.000 0.714 93 K HN 0.084 nan 8.250 nan 0.000 0.440 94 Q N 0.855 120.676 119.800 0.033 0.000 2.124 94 Q HA -0.170 3.885 4.340 -0.476 0.000 0.202 94 Q C 1.973 178.025 176.000 0.088 0.000 0.977 94 Q CA 1.568 57.400 55.803 0.047 0.000 0.850 94 Q CB 0.048 28.807 28.738 0.035 0.000 0.901 94 Q HN 0.195 nan 8.270 nan 0.000 0.429 95 Q N -1.049 118.816 119.800 0.109 0.000 2.119 95 Q HA -0.039 4.015 4.340 -0.476 0.000 0.201 95 Q C 1.981 178.169 176.000 0.313 0.000 0.972 95 Q CA 1.446 57.388 55.803 0.232 0.000 0.847 95 Q CB -0.656 28.190 28.738 0.180 0.000 0.903 95 Q HN 0.535 nan 8.270 nan 0.000 0.433 96 G N 0.942 109.829 108.800 0.144 0.000 2.421 96 G HA2 -0.199 3.476 3.960 -0.476 0.000 0.216 96 G HA3 -0.199 3.476 3.960 -0.476 0.000 0.216 96 G C 1.597 176.600 174.900 0.171 0.000 1.171 96 G CA 0.539 45.722 45.100 0.140 0.000 0.775 96 G HN 0.291 nan 8.290 nan 0.000 0.543 97 I N 1.228 121.867 120.570 0.114 0.000 2.163 97 I HA -0.208 3.677 4.170 -0.476 0.000 0.243 97 I C 2.506 178.672 176.117 0.082 0.000 1.085 97 I CA 1.059 62.409 61.300 0.084 0.000 1.347 97 I CB -0.202 37.830 38.000 0.053 0.000 1.044 97 I HN 0.068 nan 8.210 nan 0.000 0.408 98 N N 0.033 118.782 118.700 0.083 0.000 2.188 98 N HA -0.181 4.274 4.740 -0.476 0.000 0.184 98 N C 1.811 177.287 175.510 -0.055 0.000 1.018 98 N CA 1.456 54.502 53.050 -0.007 0.000 0.858 98 N CB -0.557 37.896 38.487 -0.056 0.000 0.989 98 N HN 0.478 nan 8.380 nan 0.000 0.426 99 H N 0.245 119.394 119.070 0.132 0.000 2.502 99 H HA 0.124 4.395 4.556 -0.476 0.000 0.283 99 H C 1.926 177.330 175.328 0.126 0.000 1.015 99 H CA 0.778 56.919 56.048 0.155 0.000 1.298 99 H CB 0.258 30.217 29.762 0.328 0.000 1.411 99 H HN 0.165 nan 8.280 nan 0.000 0.556 100 K N 0.532 121.055 120.400 0.205 0.000 2.063 100 K HA -0.119 3.915 4.320 -0.476 0.000 0.208 100 K C 2.232 178.875 176.600 0.072 0.000 1.048 100 K CA 1.374 57.739 56.287 0.129 0.000 0.928 100 K CB -0.335 32.223 32.500 0.096 0.000 0.713 100 K HN 0.386 nan 8.250 nan 0.000 0.442 101 G N 0.364 109.189 108.800 0.041 0.000 2.559 101 G HA2 -0.187 3.487 3.960 -0.476 0.000 0.216 101 G HA3 -0.187 3.487 3.960 -0.476 0.000 0.216 101 G C 1.145 176.037 174.900 -0.013 0.000 1.126 101 G CA 0.226 45.329 45.100 0.005 0.000 0.778 101 G HN 0.323 nan 8.290 nan 0.000 0.543 102 R N -0.617 119.877 120.500 -0.009 0.000 2.432 102 R HA 0.293 4.347 4.340 -0.476 0.000 0.260 102 R C 1.508 177.807 176.300 -0.002 0.000 0.935 102 R CA 0.343 56.418 56.100 -0.041 0.000 1.080 102 R CB 0.484 30.726 30.300 -0.097 0.000 1.155 102 R HN 0.224 nan 8.270 nan 0.000 0.531 103 G N 1.282 110.106 108.800 0.040 0.000 2.198 103 G HA2 -0.253 3.422 3.960 -0.476 0.000 0.260 103 G HA3 -0.253 3.422 3.960 -0.476 0.000 0.260 103 G C 0.071 175.049 174.900 0.130 0.000 1.025 103 G CA 0.101 45.239 45.100 0.063 0.000 0.769 103 G HN 0.147 nan 8.290 nan 0.000 0.507 104 V N 1.599 121.615 119.914 0.169 0.000 2.498 104 V HA 0.612 4.447 4.120 -0.476 0.000 0.279 104 V C 1.198 177.417 176.094 0.208 0.000 1.048 104 V CA 0.266 62.730 62.300 0.273 0.000 0.967 104 V CB 1.210 33.132 31.823 0.165 0.000 0.988 104 V HN 0.711 nan 8.190 nan 0.000 0.473 105 T N 2.214 116.812 114.554 0.074 0.000 2.912 105 T HA 0.600 4.665 4.350 -0.476 0.000 0.280 105 T C 1.322 175.930 174.700 -0.152 0.000 0.989 105 T CA -0.023 61.966 62.100 -0.184 0.000 0.995 105 T CB 1.705 70.283 68.868 -0.483 0.000 1.077 105 T HN 0.683 nan 8.240 nan 0.000 0.531 106 A N 0.822 123.402 122.820 -0.400 0.000 1.908 106 A HA 0.129 4.164 4.320 -0.476 0.000 0.218 106 A C 2.631 179.940 177.584 -0.459 0.000 1.181 106 A CA 2.037 53.556 52.037 -0.864 0.000 0.627 106 A CB -1.616 16.419 19.000 -1.609 0.000 0.818 106 A HN 1.274 nan 8.150 nan 0.000 0.445 107 A N -1.073 121.527 122.820 -0.368 0.000 1.933 107 A HA -0.198 3.837 4.320 -0.476 0.000 0.218 107 A C 2.001 179.517 177.584 -0.113 0.000 1.175 107 A CA 1.748 53.652 52.037 -0.221 0.000 0.628 107 A CB -0.905 17.962 19.000 -0.223 0.000 0.814 107 A HN 0.646 nan 8.150 nan 0.000 0.444 108 H N -1.329 117.687 119.070 -0.090 0.000 2.352 108 H HA -0.117 4.150 4.556 -0.482 0.000 0.299 108 H C 1.867 177.133 175.328 -0.103 0.000 1.097 108 H CA 1.524 57.512 56.048 -0.100 0.000 1.311 108 H CB -0.697 28.987 29.762 -0.129 0.000 1.377 108 H HN 0.581 nan 8.280 nan 0.000 0.504 109 F N 1.400 121.417 119.950 0.112 0.000 2.134 109 F HA -0.119 4.127 4.527 -0.468 0.000 0.299 109 F C 2.520 178.405 175.800 0.141 0.000 1.097 109 F CA 1.120 59.206 58.000 0.143 0.000 1.264 109 F CB -0.204 38.928 39.000 0.220 0.000 1.001 109 F HN 0.203 nan 8.300 nan 0.000 0.479 110 E N -0.100 120.205 120.200 0.175 0.000 2.153 110 E HA -0.214 3.850 4.350 -0.476 0.000 0.194 110 E C 2.011 178.625 176.600 0.023 0.000 0.988 110 E CA 1.321 57.783 56.400 0.103 0.000 0.811 110 E CB -0.252 29.472 29.700 0.041 0.000 0.746 110 E HN 0.542 nan 8.360 nan 0.000 0.466 111 E N 0.210 120.369 120.200 -0.067 0.000 2.077 111 E HA -0.181 3.884 4.350 -0.476 0.000 0.193 111 E C 1.789 178.298 176.600 -0.152 0.000 0.989 111 E CA 0.796 56.967 56.400 -0.381 0.000 0.800 111 E CB -0.163 29.010 29.700 -0.879 0.000 0.746 111 E HN 0.201 nan 8.360 nan 0.000 0.452 112 F N 2.092 121.956 119.950 -0.144 0.000 2.134 112 F HA -0.207 4.039 4.527 -0.469 0.000 0.299 112 F C 2.366 178.065 175.800 -0.169 0.000 1.097 112 F CA 1.794 59.608 58.000 -0.310 0.000 1.264 112 F CB 0.045 38.731 39.000 -0.523 0.000 1.001 112 F HN -0.052 nan 8.300 nan 0.000 0.479 113 E N -0.496 119.684 120.200 -0.033 0.000 2.058 113 E HA -0.229 3.836 4.350 -0.476 0.000 0.194 113 E C 2.008 178.464 176.600 -0.240 0.000 0.997 113 E CA 2.028 58.166 56.400 -0.437 0.000 0.801 113 E CB -0.344 28.866 29.700 -0.817 0.000 0.746 113 E HN 0.388 nan 8.360 nan 0.000 0.450 114 T N 0.681 115.186 114.554 -0.082 0.000 2.684 114 T HA -0.175 3.889 4.350 -0.476 0.000 0.267 114 T C 1.846 176.580 174.700 0.057 0.000 1.036 114 T CA 1.581 63.699 62.100 0.030 0.000 1.148 114 T CB -0.369 68.588 68.868 0.147 0.000 0.863 114 T HN 0.391 nan 8.240 nan 0.000 0.436 115 A N 0.940 123.823 122.820 0.106 0.000 1.898 115 A HA 0.015 4.050 4.320 -0.476 0.000 0.216 115 A C 2.240 179.792 177.584 -0.054 0.000 1.181 115 A CA 1.208 53.302 52.037 0.095 0.000 0.620 115 A CB -0.810 18.329 19.000 0.232 0.000 0.819 115 A HN 0.402 nan 8.150 nan 0.000 0.442 116 L N 0.151 121.232 121.223 -0.237 0.000 2.083 116 L HA -0.162 3.893 4.340 -0.476 0.000 0.209 116 L C 2.237 179.037 176.870 -0.117 0.000 1.083 116 L CA 2.298 57.014 54.840 -0.206 0.000 0.752 116 L CB -0.541 41.368 42.059 -0.250 0.000 0.899 116 L HN 0.528 nan 8.230 nan 0.000 0.433 117 E N -0.622 119.503 120.200 -0.126 0.000 2.085 117 E HA -0.247 3.818 4.350 -0.476 0.000 0.194 117 E C 2.187 178.690 176.600 -0.163 0.000 0.994 117 E CA 1.218 57.549 56.400 -0.114 0.000 0.801 117 E CB -0.354 29.334 29.700 -0.020 0.000 0.743 117 E HN 0.646 nan 8.360 nan 0.000 0.453 118 A N 0.735 123.507 122.820 -0.079 0.000 1.933 118 A HA -0.181 3.853 4.320 -0.476 0.000 0.218 118 A C 1.966 179.496 177.584 -0.090 0.000 1.175 118 A CA 1.027 53.010 52.037 -0.090 0.000 0.628 118 A CB -0.660 18.332 19.000 -0.014 0.000 0.814 118 A HN 0.298 nan 8.150 nan 0.000 0.444 119 F N 0.246 120.121 119.950 -0.126 0.000 2.146 119 F HA -0.078 4.158 4.527 -0.486 0.000 0.298 119 F C 1.927 177.690 175.800 -0.061 0.000 1.096 119 F CA 1.550 59.539 58.000 -0.018 0.000 1.275 119 F CB -0.181 38.821 39.000 0.004 0.000 1.008 119 F HN 0.130 nan 8.300 nan 0.000 0.480 120 L N -0.035 121.159 121.223 -0.049 0.000 2.083 120 L HA -0.216 3.838 4.340 -0.476 0.000 0.209 120 L C 2.486 179.036 176.870 -0.534 0.000 1.083 120 L CA 1.771 56.506 54.840 -0.175 0.000 0.752 120 L CB -0.737 41.226 42.059 -0.161 0.000 0.899 120 L HN 0.195 nan 8.230 nan 0.000 0.433 121 E N -0.297 119.357 120.200 -0.909 0.000 2.110 121 E HA -0.203 3.862 4.350 -0.476 0.000 0.193 121 E C 2.187 178.480 176.600 -0.512 0.000 0.988 121 E CA 1.453 57.244 56.400 -1.015 0.000 0.804 121 E CB 0.143 29.373 29.700 -0.783 0.000 0.745 121 E HN 0.399 nan 8.360 nan 0.000 0.458 122 S N -0.587 114.805 115.700 -0.513 0.000 2.387 122 S HA -0.082 4.102 4.470 -0.476 0.000 0.226 122 S C 1.469 175.602 174.600 -0.778 0.000 1.026 122 S CA 0.824 58.626 58.200 -0.663 0.000 0.972 122 S CB -0.089 62.583 63.200 -0.880 0.000 0.814 122 S HN 0.433 nan 8.310 nan 0.000 0.477 123 H N -0.478 118.360 119.070 -0.387 0.000 3.017 123 H HA 0.434 4.702 4.556 -0.481 0.000 0.255 123 H C 0.571 175.808 175.328 -0.152 0.000 0.990 123 H CA 0.252 56.108 56.048 -0.320 0.000 1.205 123 H CB 0.131 29.578 29.762 -0.525 0.000 1.460 123 H HN 0.263 nan 8.280 nan 0.000 0.478 124 A N 2.608 125.431 122.820 0.004 0.000 2.310 124 A HA 0.291 4.325 4.320 -0.476 0.000 0.300 124 A C 0.688 178.331 177.584 0.099 0.000 1.269 124 A CA -0.310 51.785 52.037 0.097 0.000 0.909 124 A CB -0.142 18.988 19.000 0.217 0.000 1.144 124 A HN 0.318 nan 8.150 nan 0.000 0.540 125 S N 2.579 118.319 115.700 0.065 0.000 2.552 125 S HA 0.396 4.580 4.470 -0.476 0.000 0.289 125 S C 1.231 175.882 174.600 0.085 0.000 1.304 125 S CA 0.316 58.549 58.200 0.055 0.000 1.063 125 S CB 0.456 63.676 63.200 0.033 0.000 0.848 125 S HN 2.456 nan 8.310 nan 0.000 0.499 126 G N 1.377 110.225 108.800 0.080 0.000 2.162 126 G HA2 -0.321 3.353 3.960 -0.476 0.000 0.260 126 G HA3 -0.321 3.353 3.960 -0.476 0.000 0.260 126 G C -0.106 174.860 174.900 0.110 0.000 0.976 126 G CA 0.279 45.426 45.100 0.077 0.000 0.655 126 G HN 1.197 nan 8.290 nan 0.000 0.533 127 Y N 2.317 122.633 120.300 0.028 0.000 2.810 127 Y HA 0.319 4.586 4.550 -0.471 0.000 0.332 127 Y C 0.712 176.633 175.900 0.034 0.000 1.243 127 Y CA 1.052 59.178 58.100 0.044 0.000 1.537 127 Y CB 0.366 38.840 38.460 0.024 0.000 1.265 127 Y HN 0.698 nan 8.280 nan 0.000 0.572 128 N N 2.778 121.303 118.700 -0.291 0.000 3.344 128 N HA 0.441 4.896 4.740 -0.476 0.000 0.296 128 N C -0.075 175.291 175.510 -0.241 0.000 1.571 128 N CA -0.298 52.672 53.050 -0.133 0.000 0.844 128 N CB 0.371 38.828 38.487 -0.050 0.000 1.718 128 N HN 0.479 nan 8.380 nan 0.000 0.589 129 A N -0.672 122.096 122.820 -0.086 0.000 1.972 129 A HA 0.091 4.125 4.320 -0.476 0.000 0.219 129 A C 1.863 179.398 177.584 -0.081 0.000 1.169 129 A CA 2.062 54.064 52.037 -0.057 0.000 0.635 129 A CB -1.684 17.310 19.000 -0.010 0.000 0.810 129 A HN 0.787 nan 8.150 nan 0.000 0.446 130 G N -0.932 107.812 108.800 -0.093 0.000 2.402 130 G HA2 -0.115 3.559 3.960 -0.476 0.000 0.216 130 G HA3 -0.115 3.559 3.960 -0.476 0.000 0.216 130 G C 1.563 176.406 174.900 -0.094 0.000 1.162 130 G CA 1.581 46.636 45.100 -0.075 0.000 0.777 130 G HN 0.451 nan 8.290 nan 0.000 0.539 131 T N 0.623 115.061 114.554 -0.193 0.000 2.708 131 T HA -0.102 3.962 4.350 -0.476 0.000 0.266 131 T C 2.183 176.860 174.700 -0.038 0.000 1.037 131 T CA 1.462 63.455 62.100 -0.179 0.000 1.146 131 T CB -0.152 68.401 68.868 -0.524 0.000 0.865 131 T HN 0.341 nan 8.240 nan 0.000 0.435 132 K N 1.229 121.507 120.400 -0.203 0.000 2.057 132 K HA -0.134 3.900 4.320 -0.476 0.000 0.207 132 K C 2.428 179.115 176.600 0.145 0.000 1.049 132 K CA 1.396 57.733 56.287 0.083 0.000 0.931 132 K CB -0.141 32.415 32.500 0.094 0.000 0.714 132 K HN 0.220 nan 8.250 nan 0.000 0.440 133 K N 0.079 120.512 120.400 0.055 0.000 2.057 133 K HA -0.142 3.892 4.320 -0.476 0.000 0.207 133 K C 1.959 178.581 176.600 0.035 0.000 1.049 133 K CA 1.278 57.591 56.287 0.043 0.000 0.931 133 K CB -0.162 32.340 32.500 0.003 0.000 0.714 133 K HN 0.233 nan 8.250 nan 0.000 0.440 134 A N 0.361 123.190 122.820 0.014 0.000 1.877 134 A HA -0.168 3.867 4.320 -0.476 0.000 0.216 134 A C 1.850 179.388 177.584 -0.076 0.000 1.186 134 A CA 1.477 53.469 52.037 -0.074 0.000 0.620 134 A CB -1.082 17.837 19.000 -0.136 0.000 0.822 134 A HN 0.559 nan 8.150 nan 0.000 0.443 135 W N 0.347 121.654 121.300 0.012 0.000 2.363 135 W HA -0.106 4.275 4.660 -0.465 0.000 0.296 135 W C 1.797 178.402 176.519 0.143 0.000 1.212 135 W CA 1.123 58.518 57.345 0.083 0.000 1.260 135 W CB -0.216 29.382 29.460 0.231 0.000 1.131 135 W HN 0.326 nan 8.180 nan 0.000 0.530 136 D N -0.534 120.058 120.400 0.321 0.000 2.123 136 D HA -0.152 4.202 4.640 -0.476 0.000 0.196 136 D C 2.200 178.538 176.300 0.063 0.000 0.992 136 D CA 1.727 55.851 54.000 0.206 0.000 0.833 136 D CB -0.622 40.258 40.800 0.133 0.000 0.954 136 D HN -0.011 nan 8.370 nan 0.000 0.455 137 S N 0.150 115.833 115.700 -0.028 0.000 2.383 137 S HA -0.091 4.093 4.470 -0.476 0.000 0.227 137 S C 2.056 176.485 174.600 -0.285 0.000 1.026 137 S CA 0.985 59.092 58.200 -0.155 0.000 0.981 137 S CB -0.152 62.949 63.200 -0.165 0.000 0.818 137 S HN 0.361 nan 8.310 nan 0.000 0.472 138 A N 1.020 123.660 122.820 -0.298 0.000 1.877 138 A HA -0.023 4.011 4.320 -0.476 0.000 0.216 138 A C 1.841 179.111 177.584 -0.522 0.000 1.186 138 A CA 1.306 53.064 52.037 -0.466 0.000 0.620 138 A CB -0.931 17.736 19.000 -0.555 0.000 0.822 138 A HN 0.440 nan 8.150 nan 0.000 0.443 139 F N 0.773 120.508 119.950 -0.357 0.000 2.134 139 F HA -0.188 4.060 4.527 -0.466 0.000 0.299 139 F C 2.381 177.611 175.800 -0.950 0.000 1.097 139 F CA 1.473 59.076 58.000 -0.662 0.000 1.264 139 F CB -0.470 38.228 39.000 -0.503 0.000 1.001 139 F HN 0.385 nan 8.300 nan 0.000 0.479 140 N N 0.658 119.139 118.700 -0.365 0.000 2.061 140 N HA -0.241 4.213 4.740 -0.476 0.000 0.193 140 N C 1.582 176.868 175.510 -0.373 0.000 1.030 140 N CA 1.848 54.731 53.050 -0.279 0.000 0.856 140 N CB -0.297 38.086 38.487 -0.174 0.000 1.023 140 N HN 0.222 nan 8.380 nan 0.000 0.424 141 N N 1.086 119.459 118.700 -0.546 0.000 2.142 141 N HA -0.128 4.327 4.740 -0.476 0.000 0.186 141 N C 1.802 177.053 175.510 -0.432 0.000 1.023 141 N CA 0.825 53.419 53.050 -0.760 0.000 0.852 141 N CB -0.541 37.008 38.487 -1.564 0.000 0.998 141 N HN 0.440 nan 8.380 nan 0.000 0.424 142 M N -0.175 119.146 119.600 -0.464 0.000 2.073 142 M HA -0.241 3.954 4.480 -0.476 0.000 0.258 142 M C 1.294 177.467 176.300 -0.212 0.000 1.070 142 M CA 1.666 56.782 55.300 -0.306 0.000 1.103 142 M CB -0.233 32.122 32.600 -0.409 0.000 1.321 142 M HN 0.042 nan 8.290 nan 0.000 0.405 143 Y N 0.833 120.887 120.300 -0.409 0.000 2.274 143 Y HA -0.165 4.098 4.550 -0.478 0.000 0.290 143 Y C 3.119 178.687 175.900 -0.552 0.000 1.145 143 Y CA 1.346 58.928 58.100 -0.864 0.000 1.203 143 Y CB -1.750 35.911 38.460 -1.331 0.000 0.984 143 Y HN 0.557 nan 8.280 nan 0.000 0.533 144 S N -1.024 114.613 115.700 -0.105 0.000 2.419 144 S HA -0.112 4.072 4.470 -0.476 0.000 0.233 144 S C 1.893 176.542 174.600 0.082 0.000 1.016 144 S CA 1.455 59.676 58.200 0.036 0.000 0.974 144 S CB -0.914 62.374 63.200 0.147 0.000 0.786 144 S HN 0.181 nan 8.310 nan 0.000 0.492 145 V N 0.433 120.396 119.914 0.080 0.000 2.922 145 V HA 0.127 3.961 4.120 -0.476 0.000 0.242 145 V C 2.473 178.591 176.094 0.041 0.000 1.094 145 V CA 0.777 63.119 62.300 0.071 0.000 1.106 145 V CB 0.146 32.025 31.823 0.094 0.000 0.799 145 V HN 0.415 nan 8.190 nan 0.000 0.474 146 V N -0.471 119.444 119.914 0.002 0.000 2.346 146 V HA -0.118 3.716 4.120 -0.476 0.000 0.244 146 V C 2.320 178.509 176.094 0.159 0.000 1.037 146 V CA 1.695 63.994 62.300 -0.002 0.000 1.029 146 V CB -0.630 31.085 31.823 -0.181 0.000 0.663 146 V HN 0.387 nan 8.190 nan 0.000 0.454 147 F N 0.477 120.407 119.950 -0.033 0.000 2.126 147 F HA -0.060 4.180 4.527 -0.479 0.000 0.299 147 F C 0.086 175.888 175.800 0.003 0.000 1.096 147 F CA 0.899 58.884 58.000 -0.024 0.000 1.255 147 F CB -2.656 36.335 39.000 -0.016 0.000 0.997 147 F HN 0.315 nan 8.300 nan 0.000 0.479 148 P HA -0.115 nan 4.420 nan 0.000 0.225 148 P C 1.126 178.478 177.300 0.087 0.000 1.148 148 P CA 1.192 64.362 63.100 0.117 0.000 0.779 148 P CB -0.021 31.733 31.700 0.090 0.000 0.780 149 E N -1.151 119.106 120.200 0.095 0.000 2.474 149 E HA 0.120 4.184 4.350 -0.476 0.000 0.194 149 E C 0.948 177.601 176.600 0.088 0.000 1.041 149 E CA 0.156 56.603 56.400 0.079 0.000 0.874 149 E CB 0.044 29.789 29.700 0.075 0.000 0.914 149 E HN 0.345 nan 8.360 nan 0.000 0.498 150 L N 0.000 121.280 121.223 0.096 0.000 2.949 150 L HA 0.000 4.055 4.340 -0.476 0.000 0.249 150 L CA 0.000 54.894 54.840 0.090 0.000 0.813 150 L CB 0.000 42.111 42.059 0.087 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502