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 2jh0_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.329 61.300 0.049 0.000 1.566 16 I CB 0.000 38.012 38.000 0.019 0.000 1.214 17 V N 5.801 125.749 119.914 0.058 0.000 2.439 17 V HA 0.428 4.549 4.120 0.001 0.000 0.282 17 V C 0.825 176.952 176.094 0.055 0.000 1.039 17 V CA -0.283 62.048 62.300 0.052 0.000 0.913 17 V CB 1.239 33.094 31.823 0.053 0.000 0.983 17 V HN 0.861 nan 8.190 nan 0.000 0.460 18 E N 1.642 121.868 120.200 0.043 0.000 2.637 18 E HA -0.182 4.169 4.350 0.001 0.000 0.265 18 E C 0.576 177.204 176.600 0.046 0.000 1.073 18 E CA 0.981 57.406 56.400 0.041 0.000 0.778 18 E CB -1.207 28.520 29.700 0.045 0.000 1.362 18 E HN 0.989 nan 8.360 nan 0.000 0.413 19 G N -0.026 108.797 108.800 0.037 0.000 2.641 19 G HA2 0.694 4.655 3.960 0.001 0.000 0.239 19 G HA3 0.694 4.655 3.960 0.001 0.000 0.239 19 G C -0.015 174.895 174.900 0.015 0.000 1.402 19 G CA 0.378 45.495 45.100 0.029 0.000 1.046 19 G HN 0.369 nan 8.290 nan 0.000 0.565 20 S N -1.355 114.347 115.700 0.003 0.000 2.651 20 S HA 0.478 4.949 4.470 0.001 0.000 0.279 20 S C -1.641 172.952 174.600 -0.012 0.000 1.148 20 S CA -0.845 57.356 58.200 0.001 0.000 0.837 20 S CB 1.929 65.133 63.200 0.007 0.000 1.138 20 S HN 0.347 nan 8.310 nan 0.000 0.478 21 D N 1.793 122.192 120.400 -0.001 0.000 2.458 21 D HA 0.477 5.118 4.640 0.001 0.000 0.243 21 D C 0.611 176.922 176.300 0.017 0.000 1.146 21 D CA 0.535 54.538 54.000 0.006 0.000 0.877 21 D CB 0.767 41.592 40.800 0.042 0.000 1.176 21 D HN 0.867 nan 8.370 nan 0.000 0.461 22 A N 3.064 125.892 122.820 0.013 0.000 2.425 22 A HA 0.137 4.458 4.320 0.001 0.000 0.242 22 A C 0.569 178.207 177.584 0.089 0.000 1.077 22 A CA -0.251 51.794 52.037 0.015 0.000 0.781 22 A CB 0.244 19.223 19.000 -0.035 0.000 1.020 22 A HN 0.553 nan 8.150 nan 0.000 0.494 23 E N 0.589 120.783 120.200 -0.010 0.000 2.374 23 E HA 0.233 4.584 4.350 0.001 0.000 0.260 23 E C -0.211 176.316 176.600 -0.121 0.000 1.101 23 E CA -0.641 55.728 56.400 -0.052 0.000 0.907 23 E CB 0.539 30.201 29.700 -0.064 0.000 1.014 23 E HN 0.470 nan 8.360 nan 0.000 0.427 24 I N 1.960 122.411 120.570 -0.198 0.000 2.668 24 I HA -0.037 4.134 4.170 0.001 0.000 0.285 24 I C 1.491 177.542 176.117 -0.109 0.000 1.168 24 I CA 1.040 62.209 61.300 -0.218 0.000 1.424 24 I CB -0.553 37.346 38.000 -0.168 0.000 1.377 24 I HN 0.917 nan 8.210 nan 0.000 0.560 25 G N 5.492 114.251 108.800 -0.067 0.000 2.155 25 G HA2 -0.352 3.608 3.960 0.001 0.000 0.257 25 G HA3 -0.352 3.608 3.960 0.001 0.000 0.257 25 G C 0.999 175.731 174.900 -0.280 0.000 0.983 25 G CA 0.652 45.669 45.100 -0.138 0.000 0.676 25 G HN 0.633 nan 8.290 nan 0.000 0.528 26 M N -0.107 119.332 119.600 -0.269 0.000 2.229 26 M HA 0.178 4.659 4.480 0.001 0.000 0.264 26 M C 1.463 177.400 176.300 -0.606 0.000 1.063 26 M CA 1.922 57.013 55.300 -0.348 0.000 1.114 26 M CB 0.244 32.701 32.600 -0.238 0.000 1.387 26 M HN 0.356 nan 8.290 nan 0.000 0.420 27 S N 0.353 115.661 115.700 -0.653 0.000 2.204 27 S HA 0.336 4.806 4.470 0.001 0.000 0.147 27 S C -2.030 171.939 174.600 -1.052 0.000 1.711 27 S CA -1.326 56.251 58.200 -1.040 0.000 1.274 27 S CB 0.577 63.425 63.200 -0.586 0.000 1.257 27 S HN 0.202 nan 8.310 nan 0.000 0.404 28 P HA 0.054 nan 4.420 nan 0.000 0.237 28 P C 0.670 177.785 177.300 -0.309 0.000 1.178 28 P CA 0.336 63.106 63.100 -0.549 0.000 0.766 28 P CB -0.316 31.141 31.700 -0.406 0.000 0.876 29 W N -0.893 120.392 121.300 -0.024 0.000 3.290 29 W HA 0.403 5.064 4.660 0.001 0.000 0.287 29 W C 0.638 177.182 176.519 0.041 0.000 1.288 29 W CA -0.637 56.708 57.345 -0.000 0.000 1.725 29 W CB -1.425 28.025 29.460 -0.016 0.000 1.103 29 W HN -0.151 nan 8.180 nan 0.000 0.670 30 Q N 1.995 121.803 119.800 0.013 0.000 2.337 30 Q HA 0.311 4.652 4.340 0.001 0.000 0.270 30 Q C -0.729 175.410 176.000 0.231 0.000 1.002 30 Q CA 0.299 56.168 55.803 0.110 0.000 0.888 30 Q CB 0.954 29.650 28.738 -0.070 0.000 1.222 30 Q HN 0.106 nan 8.270 nan 0.000 0.400 31 V N 5.160 125.249 119.914 0.292 0.000 2.735 31 V HA 0.441 4.562 4.120 0.001 0.000 0.310 31 V C -0.544 175.784 176.094 0.390 0.000 1.061 31 V CA -0.883 61.597 62.300 0.300 0.000 0.913 31 V CB 1.991 33.952 31.823 0.230 0.000 1.005 31 V HN 0.921 nan 8.190 nan 0.000 0.428 32 M N 4.616 124.391 119.600 0.293 0.000 2.149 32 M HA 0.576 5.057 4.480 0.001 0.000 0.342 32 M C -1.431 174.970 176.300 0.170 0.000 1.068 32 M CA -0.837 54.592 55.300 0.214 0.000 0.991 32 M CB 1.304 33.806 32.600 -0.164 0.000 1.596 32 M HN 0.629 nan 8.290 nan 0.000 0.439 33 L N 6.288 127.624 121.223 0.189 0.000 2.281 33 L HA 0.470 4.811 4.340 0.001 0.000 0.285 33 L C -1.845 175.142 176.870 0.195 0.000 1.074 33 L CA 0.360 55.297 54.840 0.161 0.000 0.817 33 L CB 0.583 42.714 42.059 0.120 0.000 1.168 33 L HN 0.670 nan 8.230 nan 0.000 0.434 34 F N 5.284 125.235 119.950 0.001 0.000 2.493 34 F HA 0.511 5.039 4.527 0.001 0.000 0.329 34 F C -0.035 175.756 175.800 -0.014 0.000 1.126 34 F CA -0.727 57.261 58.000 -0.020 0.000 0.937 34 F CB 0.982 39.958 39.000 -0.039 0.000 1.146 34 F HN 0.494 nan 8.300 nan 0.000 0.442 35 R N 5.028 125.231 120.500 -0.495 0.000 2.340 35 R HA 0.195 4.535 4.340 0.001 0.000 0.300 35 R C 0.793 176.831 176.300 -0.436 0.000 1.069 35 R CA -0.195 55.692 56.100 -0.354 0.000 0.984 35 R CB 0.999 31.118 30.300 -0.302 0.000 1.003 35 R HN 0.835 nan 8.270 nan 0.000 0.459 36 K N 2.776 123.077 120.400 -0.164 0.000 2.442 36 K HA 0.012 4.332 4.320 0.001 0.000 0.198 36 K C -1.381 175.160 176.600 -0.098 0.000 1.042 36 K CA 0.120 56.367 56.287 -0.068 0.000 0.958 36 K CB -0.610 31.882 32.500 -0.013 0.000 0.766 36 K HN 0.560 nan 8.250 nan 0.000 0.474 37 P HA -0.107 nan 4.420 nan 0.000 0.267 37 P C -0.745 176.437 177.300 -0.197 0.000 1.201 37 P CA 0.480 63.515 63.100 -0.109 0.000 0.775 37 P CB 0.423 32.073 31.700 -0.084 0.000 0.854 38 Q N 1.767 121.456 119.800 -0.185 0.000 2.244 38 Q HA 0.070 4.411 4.340 0.001 0.000 0.276 38 Q C 0.480 176.223 176.000 -0.427 0.000 1.122 38 Q CA 0.727 56.314 55.803 -0.359 0.000 0.920 38 Q CB 0.025 28.789 28.738 0.043 0.000 1.186 38 Q HN 0.514 nan 8.270 nan 0.000 0.393 39 E N 1.518 121.227 120.200 -0.817 0.000 2.407 39 E HA 0.317 4.668 4.350 0.001 0.000 0.279 39 E C -1.458 174.908 176.600 -0.389 0.000 1.012 39 E CA -1.070 55.087 56.400 -0.406 0.000 0.800 39 E CB 0.708 30.285 29.700 -0.204 0.000 1.276 39 E HN 0.285 nan 8.360 nan 0.000 0.452 40 L N 2.413 123.606 121.223 -0.051 0.000 2.462 40 L HA 0.179 4.520 4.340 0.001 0.000 0.272 40 L C -0.346 176.535 176.870 0.018 0.000 1.166 40 L CA 0.317 55.194 54.840 0.063 0.000 0.880 40 L CB 0.315 42.437 42.059 0.104 0.000 1.142 40 L HN 0.848 nan 8.230 nan 0.000 0.473 41 L N 3.777 125.023 121.223 0.038 0.000 2.362 41 L HA 0.251 4.592 4.340 0.001 0.000 0.204 41 L C 0.356 177.278 176.870 0.087 0.000 1.060 41 L CA 0.207 55.068 54.840 0.036 0.000 0.827 41 L CB 0.304 42.369 42.059 0.010 0.000 1.027 41 L HN 0.675 nan 8.230 nan 0.000 0.474 42 c N -2.127 116.547 118.600 0.123 0.000 3.216 42 c HA 0.528 5.099 4.570 0.001 0.000 0.346 42 c C 0.249 174.460 174.090 0.202 0.000 1.384 42 c CA -1.083 55.333 56.329 0.145 0.000 1.208 42 c CB 0.837 43.398 42.510 0.085 0.000 1.483 42 c HN 0.420 nan 8.230 nan 0.000 0.453 43 G N 0.121 109.047 108.800 0.211 0.000 2.535 43 G HA2 0.894 4.854 3.960 0.001 0.000 0.303 43 G HA3 0.894 4.854 3.960 0.001 0.000 0.303 43 G C -0.536 174.483 174.900 0.200 0.000 1.237 43 G CA 0.464 45.715 45.100 0.252 0.000 0.986 43 G HN 1.779 nan 8.290 nan 0.000 0.494 44 A N -1.059 121.893 122.820 0.220 0.000 2.483 44 A HA 0.840 5.160 4.320 0.001 0.000 0.294 44 A C -0.448 177.272 177.584 0.227 0.000 1.077 44 A CA 0.192 52.349 52.037 0.201 0.000 0.633 44 A CB 0.920 20.032 19.000 0.187 0.000 1.318 44 A HN 2.165 nan 8.150 nan 0.000 0.455 45 S N -0.822 115.014 115.700 0.226 0.000 2.556 45 S HA 0.684 5.155 4.470 0.001 0.000 0.271 45 S C -1.386 173.358 174.600 0.239 0.000 1.135 45 S CA -0.568 57.784 58.200 0.254 0.000 0.858 45 S CB 1.413 64.756 63.200 0.240 0.000 1.114 45 S HN 1.869 nan 8.310 nan 0.000 0.468 46 L N 2.951 124.331 121.223 0.262 0.000 2.260 46 L HA 0.565 4.906 4.340 0.001 0.000 0.289 46 L C 0.525 177.504 176.870 0.182 0.000 1.057 46 L CA -0.405 54.572 54.840 0.228 0.000 0.811 46 L CB 0.494 42.683 42.059 0.217 0.000 1.184 46 L HN 0.862 nan 8.230 nan 0.000 0.429 47 I N 1.129 121.811 120.570 0.187 0.000 4.070 47 I HA 0.408 4.578 4.170 0.001 0.000 0.328 47 I C 0.375 176.582 176.117 0.150 0.000 1.298 47 I CA 0.270 61.647 61.300 0.130 0.000 1.173 47 I CB 0.114 38.185 38.000 0.118 0.000 1.051 47 I HN 0.598 nan 8.210 nan 0.000 0.409 48 S N 0.519 116.366 115.700 0.246 0.000 2.703 48 S HA 0.183 4.654 4.470 0.001 0.000 0.273 48 S C -0.143 174.697 174.600 0.400 0.000 1.178 48 S CA 0.007 58.396 58.200 0.314 0.000 0.838 48 S CB 0.884 64.278 63.200 0.324 0.000 1.178 48 S HN 0.260 nan 8.310 nan 0.000 0.494 49 D N -0.019 120.610 120.400 0.381 0.000 2.371 49 D HA 0.047 4.687 4.640 0.001 0.000 0.221 49 D C 1.132 177.503 176.300 0.118 0.000 0.986 49 D CA 0.540 54.671 54.000 0.218 0.000 0.899 49 D CB -0.067 40.642 40.800 -0.151 0.000 0.902 49 D HN 0.373 nan 8.370 nan 0.000 0.530 50 R N -1.585 118.989 120.500 0.123 0.000 2.531 50 R HA 0.195 4.535 4.340 0.001 0.000 0.316 50 R C -0.724 175.421 176.300 -0.259 0.000 0.955 50 R CA -0.169 55.875 56.100 -0.094 0.000 1.120 50 R CB 0.319 30.499 30.300 -0.200 0.000 1.361 50 R HN 0.134 nan 8.270 nan 0.000 0.534 51 W N 0.274 121.638 121.300 0.105 0.000 2.785 51 W HA 0.523 5.184 4.660 0.001 0.000 0.333 51 W C -0.503 176.086 176.519 0.115 0.000 1.062 51 W CA -0.699 56.707 57.345 0.100 0.000 1.233 51 W CB 1.846 31.349 29.460 0.072 0.000 1.413 51 W HN -0.415 nan 8.180 nan 0.000 0.489 52 V N 4.530 124.667 119.914 0.371 0.000 2.604 52 V HA 0.455 4.576 4.120 0.001 0.000 0.305 52 V C -0.907 175.363 176.094 0.293 0.000 1.043 52 V CA -1.059 61.409 62.300 0.280 0.000 0.888 52 V CB 1.622 33.568 31.823 0.205 0.000 0.995 52 V HN 0.362 nan 8.190 nan 0.000 0.429 53 L N 4.118 125.491 121.223 0.249 0.000 2.317 53 L HA 0.896 5.237 4.340 0.001 0.000 0.281 53 L C -0.023 176.967 176.870 0.201 0.000 1.024 53 L CA 0.934 55.916 54.840 0.236 0.000 0.810 53 L CB 1.882 44.069 42.059 0.213 0.000 1.240 53 L HN 0.869 nan 8.230 nan 0.000 0.427 54 T N 2.661 117.322 114.554 0.179 0.000 2.645 54 T HA 0.791 5.141 4.350 0.001 0.000 0.300 54 T C -1.425 173.310 174.700 0.058 0.000 1.210 54 T CA -0.059 62.110 62.100 0.115 0.000 1.034 54 T CB 1.108 70.028 68.868 0.087 0.000 1.537 54 T HN 0.871 nan 8.240 nan 0.000 0.492 55 A N 0.746 123.537 122.820 -0.048 0.000 2.331 55 A HA 0.707 5.027 4.320 0.001 0.000 0.283 55 A C 1.547 178.964 177.584 -0.278 0.000 1.142 55 A CA 0.297 52.238 52.037 -0.161 0.000 0.812 55 A CB 0.211 19.025 19.000 -0.311 0.000 1.074 55 A HN 1.228 nan 8.150 nan 0.000 0.497 56 A N 1.611 124.225 122.820 -0.343 0.000 1.917 56 A HA -0.231 4.089 4.320 0.001 0.000 0.219 56 A C 1.843 179.145 177.584 -0.470 0.000 1.182 56 A CA 2.031 53.727 52.037 -0.568 0.000 0.633 56 A CB -1.160 17.075 19.000 -1.275 0.000 0.819 56 A HN 1.134 nan 8.150 nan 0.000 0.448 57 H N -1.813 117.101 119.070 -0.260 0.000 2.518 57 H HA -0.094 4.463 4.556 0.001 0.000 0.289 57 H C 1.833 177.177 175.328 0.026 0.000 1.051 57 H CA 1.356 57.423 56.048 0.031 0.000 1.280 57 H CB -0.762 29.100 29.762 0.167 0.000 1.380 57 H HN 0.438 nan 8.280 nan 0.000 0.566 58 c N 1.191 119.563 118.600 -0.381 0.000 2.432 58 c HA 0.177 4.748 4.570 0.001 0.000 0.282 58 c C 1.456 175.515 174.090 -0.051 0.000 1.388 58 c CA -0.026 56.204 56.329 -0.165 0.000 1.777 58 c CB -0.815 41.585 42.510 -0.184 0.000 1.882 58 c HN 0.349 nan 8.230 nan 0.000 0.520 59 L N -0.754 120.432 121.223 -0.063 0.000 2.313 59 L HA 0.431 4.772 4.340 0.001 0.000 0.268 59 L C 0.349 177.205 176.870 -0.024 0.000 1.010 59 L CA -0.060 54.760 54.840 -0.035 0.000 0.814 59 L CB 1.206 43.245 42.059 -0.034 0.000 1.304 59 L HN -0.115 nan 8.230 nan 0.000 0.441 60 T N -1.154 113.375 114.554 -0.041 0.000 2.912 60 T HA 0.159 4.509 4.350 0.001 0.000 0.280 60 T C 0.850 175.524 174.700 -0.044 0.000 0.989 60 T CA -0.344 61.729 62.100 -0.046 0.000 0.995 60 T CB 1.222 70.063 68.868 -0.044 0.000 1.077 60 T HN 0.647 nan 8.240 nan 0.000 0.531 61 E N 1.657 121.824 120.200 -0.055 0.000 2.086 61 E HA -0.165 4.186 4.350 0.001 0.000 0.200 61 E C 1.849 178.429 176.600 -0.034 0.000 1.012 61 E CA 1.756 58.126 56.400 -0.051 0.000 0.812 61 E CB -0.164 29.494 29.700 -0.070 0.000 0.743 61 E HN 0.480 nan 8.360 nan 0.000 0.453 62 N N 0.775 119.455 118.700 -0.034 0.000 2.453 62 N HA -0.101 4.639 4.740 0.001 0.000 0.183 62 N C 0.538 176.035 175.510 -0.021 0.000 1.041 62 N CA 0.829 53.864 53.050 -0.025 0.000 0.900 62 N CB -0.067 38.404 38.487 -0.026 0.000 0.961 62 N HN 0.203 nan 8.380 nan 0.000 0.443 63 D N 0.027 120.412 120.400 -0.026 0.000 2.347 63 D HA 0.077 4.718 4.640 0.001 0.000 0.215 63 D C 0.456 176.741 176.300 -0.025 0.000 0.976 63 D CA 0.445 54.427 54.000 -0.030 0.000 0.884 63 D CB 0.592 41.370 40.800 -0.037 0.000 0.915 63 D HN 0.252 nan 8.370 nan 0.000 0.526 64 L N 0.000 121.219 121.223 -0.007 0.000 2.333 64 L HA 0.539 4.880 4.340 0.001 0.000 0.263 64 L C -0.468 176.432 176.870 0.051 0.000 1.014 64 L CA -0.860 53.990 54.840 0.017 0.000 0.820 64 L CB 2.375 44.444 42.059 0.017 0.000 1.352 64 L HN -0.303 nan 8.230 nan 0.000 0.421 65 L N 1.227 122.513 121.223 0.105 0.000 2.350 65 L HA 0.743 5.083 4.340 0.001 0.000 0.260 65 L C -0.838 176.109 176.870 0.128 0.000 1.015 65 L CA -1.125 53.784 54.840 0.115 0.000 0.821 65 L CB 2.593 44.745 42.059 0.156 0.000 1.370 65 L HN 0.368 nan 8.230 nan 0.000 0.416 66 V N -0.817 119.152 119.914 0.092 0.000 2.555 66 V HA 0.657 4.777 4.120 0.001 0.000 0.302 66 V C -0.637 175.494 176.094 0.061 0.000 1.038 66 V CA -0.760 61.597 62.300 0.096 0.000 0.887 66 V CB 1.646 33.529 31.823 0.100 0.000 0.991 66 V HN 0.727 nan 8.190 nan 0.000 0.434 67 R N 4.584 125.107 120.500 0.037 0.000 2.393 67 R HA 0.776 5.116 4.340 0.001 0.000 0.315 67 R C -1.104 175.219 176.300 0.037 0.000 0.952 67 R CA -0.500 55.586 56.100 -0.023 0.000 0.842 67 R CB 1.997 32.195 30.300 -0.170 0.000 1.163 67 R HN 0.769 nan 8.270 nan 0.000 0.450 68 I N 0.560 121.165 120.570 0.058 0.000 2.646 68 I HA 0.424 4.595 4.170 0.001 0.000 0.299 68 I C 0.952 177.125 176.117 0.094 0.000 1.036 68 I CA -0.591 60.775 61.300 0.109 0.000 1.074 68 I CB 2.164 40.241 38.000 0.128 0.000 1.258 68 I HN 0.890 nan 8.210 nan 0.000 0.430 69 G N 3.297 112.172 108.800 0.124 0.000 2.136 69 G HA2 -0.218 3.742 3.960 0.001 0.000 0.242 69 G HA3 -0.218 3.742 3.960 0.001 0.000 0.242 69 G C 0.093 175.044 174.900 0.085 0.000 0.989 69 G CA -0.308 44.862 45.100 0.118 0.000 0.682 69 G HN 0.589 nan 8.290 nan 0.000 0.522 70 K N -1.211 119.278 120.400 0.148 0.000 2.126 70 K HA 0.588 4.908 4.320 0.001 0.000 0.257 70 K C 0.756 177.584 176.600 0.378 0.000 1.007 70 K CA -0.147 56.240 56.287 0.168 0.000 0.928 70 K CB 1.110 33.621 32.500 0.019 0.000 1.013 70 K HN 0.358 nan 8.250 nan 0.000 0.473 71 H N -0.443 118.740 119.070 0.189 0.000 1.920 71 H HA 0.105 4.662 4.556 0.001 0.000 0.186 71 H C 0.095 175.615 175.328 0.320 0.000 0.924 71 H CA 0.191 56.375 56.048 0.227 0.000 1.039 71 H CB 0.250 30.039 29.762 0.044 0.000 1.126 71 H HN 0.478 nan 8.280 nan 0.000 0.379 72 S N 0.947 116.697 115.700 0.084 0.000 2.549 72 S HA 0.034 4.505 4.470 0.001 0.000 0.286 72 S C 1.506 176.040 174.600 -0.109 0.000 1.314 72 S CA -0.007 58.185 58.200 -0.015 0.000 1.062 72 S CB 0.708 63.890 63.200 -0.029 0.000 0.865 72 S HN 0.550 nan 8.310 nan 0.000 0.498 73 R N 2.019 122.448 120.500 -0.118 0.000 2.061 73 R HA -0.076 4.264 4.340 0.001 0.000 0.230 73 R C 2.087 178.192 176.300 -0.324 0.000 1.140 73 R CA 2.182 58.041 56.100 -0.401 0.000 0.940 73 R CB -0.849 29.408 30.300 -0.073 0.000 0.839 73 R HN 0.866 nan 8.270 nan 0.000 0.429 74 T N -1.551 112.916 114.554 -0.147 0.000 3.040 74 T HA 0.056 4.407 4.350 0.001 0.000 0.252 74 T C 1.021 175.672 174.700 -0.081 0.000 1.064 74 T CA -0.247 61.800 62.100 -0.089 0.000 1.110 74 T CB -0.158 68.694 68.868 -0.026 0.000 0.921 74 T HN 0.256 nan 8.240 nan 0.000 0.480 75 R N 0.338 120.789 120.500 -0.082 0.000 2.590 75 R HA 0.243 4.584 4.340 0.001 0.000 0.274 75 R C 0.062 176.322 176.300 -0.067 0.000 1.061 75 R CA -0.666 55.402 56.100 -0.053 0.000 1.081 75 R CB 0.174 30.445 30.300 -0.049 0.000 0.984 75 R HN 0.350 nan 8.270 nan 0.000 0.448 76 Y N 3.160 123.387 120.300 -0.122 0.000 2.455 76 Y HA 0.372 4.923 4.550 0.001 0.000 0.398 76 Y C -0.375 175.460 175.900 -0.109 0.000 1.386 76 Y CA -0.635 57.383 58.100 -0.137 0.000 1.816 76 Y CB 0.710 39.099 38.460 -0.117 0.000 1.740 76 Y HN 0.744 nan 8.280 nan 0.000 0.612 77 R N 1.229 121.321 120.500 -0.679 0.000 2.633 77 R HA 0.198 4.539 4.340 0.001 0.000 0.256 77 R C -1.092 175.066 176.300 -0.237 0.000 1.131 77 R CA -0.146 55.701 56.100 -0.421 0.000 0.994 77 R CB 0.452 30.690 30.300 -0.103 0.000 1.261 77 R HN 0.854 nan 8.270 nan 0.000 0.446 78 N N 1.914 120.523 118.700 -0.151 0.000 2.936 78 N HA -0.206 4.534 4.740 0.001 0.000 0.236 78 N C 0.065 175.513 175.510 -0.103 0.000 0.930 78 N CA 2.079 55.080 53.050 -0.082 0.000 0.966 78 N CB -1.149 37.305 38.487 -0.056 0.000 1.090 78 N HN 0.642 nan 8.380 nan 0.000 0.592 79 I N -0.237 120.217 120.570 -0.193 0.000 3.664 79 I HA 0.039 4.210 4.170 0.001 0.000 0.251 79 I C 0.892 176.921 176.117 -0.147 0.000 1.134 79 I CA -0.230 60.927 61.300 -0.239 0.000 1.520 79 I CB 0.028 37.757 38.000 -0.453 0.000 1.638 79 I HN 0.109 nan 8.210 nan 0.000 0.431 80 E N 3.223 123.298 120.200 -0.208 0.000 2.390 80 E HA 0.234 4.585 4.350 0.001 0.000 0.261 80 E C -0.824 175.742 176.600 -0.055 0.000 1.076 80 E CA -0.371 55.954 56.400 -0.125 0.000 0.905 80 E CB 0.763 30.354 29.700 -0.182 0.000 0.984 80 E HN -0.045 nan 8.360 nan 0.000 0.427 81 K N 2.451 122.856 120.400 0.009 0.000 2.324 81 K HA 0.459 4.780 4.320 0.001 0.000 0.253 81 K C -0.658 175.967 176.600 0.042 0.000 0.932 81 K CA -0.666 55.646 56.287 0.042 0.000 0.799 81 K CB 1.717 34.256 32.500 0.064 0.000 1.154 81 K HN 0.566 nan 8.250 nan 0.000 0.425 82 I N 1.763 122.364 120.570 0.051 0.000 2.339 82 I HA 0.245 4.416 4.170 0.001 0.000 0.290 82 I C -0.109 176.029 176.117 0.034 0.000 0.994 82 I CA -0.433 60.888 61.300 0.036 0.000 1.191 82 I CB 1.654 39.673 38.000 0.031 0.000 1.343 82 I HN 0.314 nan 8.210 nan 0.000 0.458 83 S N 6.852 122.573 115.700 0.035 0.000 2.532 83 S HA 0.645 5.115 4.470 0.001 0.000 0.301 83 S C -0.287 174.327 174.600 0.023 0.000 1.083 83 S CA -0.814 57.402 58.200 0.027 0.000 1.025 83 S CB 2.016 65.235 63.200 0.031 0.000 1.056 83 S HN 0.455 nan 8.310 nan 0.000 0.494 84 M N 2.285 121.889 119.600 0.006 0.000 2.359 84 M HA 0.454 4.935 4.480 0.001 0.000 0.322 84 M C -0.866 175.423 176.300 -0.018 0.000 1.166 84 M CA -0.496 54.804 55.300 -0.001 0.000 1.067 84 M CB 0.578 33.173 32.600 -0.008 0.000 1.523 84 M HN 0.359 nan 8.290 nan 0.000 0.467 85 L N 1.294 122.504 121.223 -0.022 0.000 2.292 85 L HA 0.234 4.574 4.340 0.001 0.000 0.284 85 L C 1.168 177.997 176.870 -0.068 0.000 1.065 85 L CA -0.089 54.724 54.840 -0.046 0.000 0.806 85 L CB 1.103 43.141 42.059 -0.036 0.000 1.175 85 L HN 0.850 nan 8.230 nan 0.000 0.431 86 E N 2.405 122.546 120.200 -0.099 0.000 2.075 86 E HA -0.035 4.316 4.350 0.001 0.000 0.190 86 E C 0.073 176.594 176.600 -0.132 0.000 0.969 86 E CA 0.726 57.064 56.400 -0.102 0.000 0.815 86 E CB 0.624 30.258 29.700 -0.111 0.000 0.776 86 E HN 0.437 nan 8.360 nan 0.000 0.457 87 K N 0.066 120.359 120.400 -0.179 0.000 2.542 87 K HA 0.391 4.712 4.320 0.001 0.000 0.259 87 K C -1.762 174.628 176.600 -0.349 0.000 0.932 87 K CA -0.364 55.732 56.287 -0.318 0.000 0.820 87 K CB 1.443 33.670 32.500 -0.455 0.000 1.345 87 K HN 0.012 nan 8.250 nan 0.000 0.432 88 I N 4.169 124.508 120.570 -0.386 0.000 2.392 88 I HA 0.391 4.562 4.170 0.001 0.000 0.295 88 I C -0.887 174.991 176.117 -0.399 0.000 0.985 88 I CA -0.869 60.300 61.300 -0.219 0.000 1.221 88 I CB 1.013 38.953 38.000 -0.101 0.000 1.366 88 I HN 0.545 nan 8.210 nan 0.000 0.467 89 Y N 6.089 126.479 120.300 0.150 0.000 2.338 89 Y HA 0.559 5.110 4.550 0.001 0.000 0.333 89 Y C -0.233 175.893 175.900 0.377 0.000 0.968 89 Y CA -0.590 57.647 58.100 0.229 0.000 1.123 89 Y CB 1.439 40.033 38.460 0.224 0.000 1.165 89 Y HN 0.295 nan 8.280 nan 0.000 0.452 90 I N 2.975 123.788 120.570 0.405 0.000 2.460 90 I HA 0.213 4.384 4.170 0.001 0.000 0.298 90 I C 0.139 176.316 176.117 0.101 0.000 0.989 90 I CA -1.055 60.378 61.300 0.222 0.000 1.173 90 I CB 1.138 39.215 38.000 0.129 0.000 1.338 90 I HN 0.611 nan 8.210 nan 0.000 0.456 91 H N 7.937 126.721 119.070 -0.476 0.000 3.070 91 H HA 0.030 4.586 4.556 0.001 0.000 0.313 91 H C -1.647 173.538 175.328 -0.238 0.000 0.997 91 H CA -0.905 54.606 56.048 -0.895 0.000 1.438 91 H CB 1.310 30.524 29.762 -0.913 0.000 1.455 91 H HN 0.351 nan 8.280 nan 0.000 0.575 92 P HA -0.094 nan 4.420 nan 0.000 0.222 92 P C 0.477 177.883 177.300 0.177 0.000 1.147 92 P CA 1.186 64.332 63.100 0.077 0.000 0.790 92 P CB 0.270 31.996 31.700 0.042 0.000 0.780 93 R N -1.573 119.145 120.500 0.364 0.000 2.507 93 R HA 0.124 4.465 4.340 0.001 0.000 0.298 93 R C 0.217 176.562 176.300 0.075 0.000 0.999 93 R CA -0.703 55.504 56.100 0.179 0.000 1.082 93 R CB -0.394 29.987 30.300 0.135 0.000 1.246 93 R HN 0.129 nan 8.270 nan 0.000 0.553 94 Y N 2.378 122.687 120.300 0.016 0.000 2.729 94 Y HA -0.060 4.491 4.550 0.001 0.000 0.331 94 Y C 0.061 175.957 175.900 -0.006 0.000 1.208 94 Y CA -0.556 57.534 58.100 -0.017 0.000 1.521 94 Y CB 0.075 38.577 38.460 0.071 0.000 1.233 94 Y HN -0.090 nan 8.280 nan 0.000 0.539 95 N N 8.617 127.119 118.700 -0.329 0.000 3.083 95 N HA 0.027 4.768 4.740 0.001 0.000 0.260 95 N C -0.265 174.863 175.510 -0.636 0.000 1.163 95 N CA -0.595 52.157 53.050 -0.497 0.000 1.060 95 N CB -0.283 38.026 38.487 -0.297 0.000 1.345 95 N HN 0.801 nan 8.380 nan 0.000 0.515 96 W N 3.233 123.994 121.300 -0.898 0.000 2.979 96 W HA 0.172 4.833 4.660 0.001 0.000 0.425 96 W C 0.845 177.167 176.519 -0.329 0.000 0.884 96 W CA -0.633 56.316 57.345 -0.660 0.000 2.044 96 W CB -0.853 28.240 29.460 -0.612 0.000 0.872 96 W HN 0.490 nan 8.180 nan 0.000 0.759 97 E N 3.187 123.185 120.200 -0.337 0.000 2.520 97 E HA -0.383 3.968 4.350 0.001 0.000 0.248 97 E C 1.170 177.602 176.600 -0.281 0.000 0.958 97 E CA 3.254 59.493 56.400 -0.267 0.000 1.105 97 E CB -0.434 29.116 29.700 -0.250 0.000 1.086 97 E HN 0.439 nan 8.360 nan 0.000 0.523 98 N N -0.430 118.090 118.700 -0.300 0.000 2.238 98 N HA 0.092 4.833 4.740 0.001 0.000 0.235 98 N C 0.254 175.534 175.510 -0.384 0.000 1.209 98 N CA 0.429 53.236 53.050 -0.404 0.000 0.879 98 N CB 0.145 38.420 38.487 -0.352 0.000 1.136 98 N HN 0.482 nan 8.380 nan 0.000 0.517 99 L N -1.006 120.088 121.223 -0.214 0.000 4.089 99 L HA -0.228 4.113 4.340 0.001 0.000 0.408 99 L C -0.521 176.414 176.870 0.109 0.000 1.184 99 L CA 0.573 55.426 54.840 0.021 0.000 0.947 99 L CB -2.078 40.012 42.059 0.052 0.000 2.066 99 L HN 0.182 nan 8.230 nan 0.000 0.851 100 D N 1.636 122.034 120.400 -0.004 0.000 2.488 100 D HA 0.146 4.787 4.640 0.001 0.000 0.238 100 D C 0.955 177.283 176.300 0.047 0.000 1.138 100 D CA 0.590 54.600 54.000 0.017 0.000 0.873 100 D CB 0.402 41.168 40.800 -0.058 0.000 1.183 100 D HN 0.210 nan 8.370 nan 0.000 0.458 101 R N 1.529 122.027 120.500 -0.004 0.000 3.267 101 R HA -0.211 4.129 4.340 0.001 0.000 0.254 101 R C -0.755 175.544 176.300 -0.001 0.000 0.993 101 R CA 0.454 56.468 56.100 -0.144 0.000 0.670 101 R CB -1.624 28.374 30.300 -0.502 0.000 1.125 101 R HN 0.419 nan 8.270 nan 0.000 0.434 102 D N 1.394 121.858 120.400 0.108 0.000 2.551 102 D HA 0.333 4.973 4.640 0.001 0.000 0.223 102 D C -0.237 176.047 176.300 -0.026 0.000 1.144 102 D CA 0.151 54.200 54.000 0.082 0.000 1.025 102 D CB 0.131 41.086 40.800 0.257 0.000 1.085 102 D HN 0.388 nan 8.370 nan 0.000 0.506 103 I N 1.107 121.597 120.570 -0.134 0.000 2.752 103 I HA 0.667 4.837 4.170 0.001 0.000 0.295 103 I C -1.769 174.321 176.117 -0.045 0.000 1.219 103 I CA -0.577 60.705 61.300 -0.029 0.000 1.030 103 I CB 1.742 39.780 38.000 0.064 0.000 1.259 103 I HN 0.273 nan 8.210 nan 0.000 0.423 104 A N 6.979 129.892 122.820 0.155 0.000 2.594 104 A HA 0.817 5.138 4.320 0.001 0.000 0.295 104 A C -2.122 175.721 177.584 0.431 0.000 1.071 104 A CA -0.502 51.719 52.037 0.305 0.000 0.685 104 A CB 1.658 20.729 19.000 0.118 0.000 1.285 104 A HN 0.613 nan 8.150 nan 0.000 0.405 105 L N 1.086 122.642 121.223 0.555 0.000 2.342 105 L HA 0.724 5.065 4.340 0.001 0.000 0.271 105 L C -0.432 176.745 176.870 0.512 0.000 1.008 105 L CA -0.374 54.765 54.840 0.498 0.000 0.818 105 L CB 2.094 44.402 42.059 0.416 0.000 1.296 105 L HN 0.762 nan 8.230 nan 0.000 0.427 106 M N 3.019 122.882 119.600 0.439 0.000 2.197 106 M HA 0.374 4.854 4.480 0.001 0.000 0.301 106 M C -0.796 175.556 176.300 0.087 0.000 0.987 106 M CA -0.450 54.994 55.300 0.240 0.000 0.921 106 M CB 2.231 34.916 32.600 0.141 0.000 1.569 106 M HN 0.358 nan 8.290 nan 0.000 0.431 107 K N 3.981 124.278 120.400 -0.172 0.000 2.201 107 K HA 0.578 4.898 4.320 0.001 0.000 0.278 107 K C -1.122 175.272 176.600 -0.344 0.000 1.027 107 K CA -0.416 55.462 56.287 -0.681 0.000 0.909 107 K CB 0.917 32.893 32.500 -0.872 0.000 1.062 107 K HN 0.704 nan 8.250 nan 0.000 0.465 108 L N 4.530 125.559 121.223 -0.325 0.000 2.399 108 L HA 0.194 4.534 4.340 0.001 0.000 0.266 108 L C 1.483 178.263 176.870 -0.149 0.000 1.114 108 L CA -0.414 54.329 54.840 -0.162 0.000 0.804 108 L CB 0.939 42.940 42.059 -0.097 0.000 1.146 108 L HN 0.716 nan 8.230 nan 0.000 0.451 109 K N 0.965 121.311 120.400 -0.090 0.000 2.057 109 K HA -0.044 4.276 4.320 0.001 0.000 0.207 109 K C 0.073 176.635 176.600 -0.062 0.000 1.049 109 K CA 1.400 57.644 56.287 -0.071 0.000 0.931 109 K CB 0.099 32.571 32.500 -0.046 0.000 0.714 109 K HN 0.482 nan 8.250 nan 0.000 0.440 110 K N 0.414 120.782 120.400 -0.053 0.000 2.435 110 K HA 0.301 4.622 4.320 0.001 0.000 0.251 110 K C -2.758 173.815 176.600 -0.046 0.000 0.954 110 K CA -2.234 54.027 56.287 -0.044 0.000 0.820 110 K CB 2.046 34.529 32.500 -0.028 0.000 1.292 110 K HN -0.157 nan 8.250 nan 0.000 0.436 111 P HA -0.006 nan 4.420 nan 0.000 0.271 111 P C -0.476 176.799 177.300 -0.043 0.000 1.216 111 P CA -0.345 62.722 63.100 -0.055 0.000 0.776 111 P CB 0.850 32.501 31.700 -0.082 0.000 0.881 112 V N 2.691 122.599 119.914 -0.010 0.000 2.607 112 V HA 0.471 4.592 4.120 0.001 0.000 0.289 112 V C 0.150 176.227 176.094 -0.028 0.000 1.053 112 V CA -0.603 61.717 62.300 0.033 0.000 0.996 112 V CB 0.840 32.738 31.823 0.124 0.000 0.995 112 V HN 0.761 nan 8.190 nan 0.000 0.476 113 A N 6.791 129.612 122.820 0.003 0.000 2.409 113 A HA 0.592 4.912 4.320 0.001 0.000 0.267 113 A C -0.363 177.310 177.584 0.148 0.000 1.127 113 A CA -0.318 51.702 52.037 -0.028 0.000 0.795 113 A CB -0.168 18.837 19.000 0.008 0.000 1.061 113 A HN 0.668 nan 8.150 nan 0.000 0.502 114 F N 1.817 121.800 119.950 0.056 0.000 2.450 114 F HA 0.475 5.003 4.527 0.001 0.000 0.339 114 F C 1.311 177.157 175.800 0.077 0.000 1.146 114 F CA 0.014 58.062 58.000 0.080 0.000 1.267 114 F CB 0.734 39.790 39.000 0.094 0.000 1.178 114 F HN 0.754 nan 8.300 nan 0.000 0.585 115 S N -0.330 115.535 115.700 0.275 0.000 2.790 115 S HA 0.339 4.810 4.470 0.001 0.000 0.292 115 S C 0.118 174.692 174.600 -0.043 0.000 1.197 115 S CA -0.765 57.504 58.200 0.115 0.000 0.851 115 S CB 1.239 64.526 63.200 0.145 0.000 1.217 115 S HN 0.337 nan 8.310 nan 0.000 0.526 116 D N 0.029 120.257 120.400 -0.287 0.000 2.265 116 D HA 0.019 4.660 4.640 0.001 0.000 0.208 116 D C 0.762 176.654 176.300 -0.680 0.000 0.977 116 D CA 1.607 55.252 54.000 -0.590 0.000 0.871 116 D CB -0.290 39.940 40.800 -0.951 0.000 0.925 116 D HN 0.631 nan 8.370 nan 0.000 0.485 117 Y N -0.929 119.350 120.300 -0.035 0.000 2.445 117 Y HA 0.367 4.918 4.550 0.001 0.000 0.247 117 Y C 0.650 176.526 175.900 -0.041 0.000 1.129 117 Y CA -0.267 57.795 58.100 -0.062 0.000 1.251 117 Y CB 0.984 39.417 38.460 -0.044 0.000 1.176 117 Y HN -0.213 nan 8.280 nan 0.000 0.522 118 I N 0.459 121.096 120.570 0.111 0.000 2.468 118 I HA 0.367 4.537 4.170 0.001 0.000 0.285 118 I C -1.282 174.880 176.117 0.076 0.000 1.039 118 I CA -0.530 60.846 61.300 0.126 0.000 1.074 118 I CB 1.630 39.758 38.000 0.214 0.000 1.228 118 I HN 0.065 nan 8.210 nan 0.000 0.436 119 H N 7.083 126.053 119.070 -0.167 0.000 3.140 119 H HA 0.377 4.934 4.556 0.001 0.000 0.336 119 H C -2.968 172.276 175.328 -0.140 0.000 1.142 119 H CA -0.872 54.946 56.048 -0.382 0.000 1.308 119 H CB 3.006 32.646 29.762 -0.204 0.000 1.970 119 H HN 0.206 nan 8.280 nan 0.000 0.521 120 P HA 0.131 nan 4.420 nan 0.000 0.277 120 P C -0.603 176.718 177.300 0.035 0.000 1.240 120 P CA -0.340 62.668 63.100 -0.153 0.000 0.798 120 P CB 1.807 33.345 31.700 -0.269 0.000 0.979 121 V N 2.868 122.723 119.914 -0.099 0.000 2.863 121 V HA 0.222 4.342 4.120 0.001 0.000 0.307 121 V C 0.010 175.900 176.094 -0.341 0.000 1.061 121 V CA -0.387 61.560 62.300 -0.589 0.000 1.024 121 V CB 1.128 32.283 31.823 -1.112 0.000 1.049 121 V HN 0.697 nan 8.190 nan 0.000 0.471 122 C N 5.411 124.456 119.300 -0.425 0.000 2.534 122 C HA 0.489 4.950 4.460 0.001 0.000 0.385 122 C C 0.178 175.102 174.990 -0.110 0.000 1.264 122 C CA -0.820 58.000 59.018 -0.331 0.000 2.342 122 C CB -0.028 27.258 27.740 -0.757 0.000 2.564 122 C HN 0.714 nan 8.230 nan 0.000 0.603 123 L N 4.116 125.377 121.223 0.065 0.000 2.322 123 L HA 0.441 4.781 4.340 0.001 0.000 0.279 123 L C -1.944 175.146 176.870 0.367 0.000 1.036 123 L CA -1.444 53.516 54.840 0.199 0.000 0.807 123 L CB 1.298 43.443 42.059 0.142 0.000 1.226 123 L HN 0.451 nan 8.230 nan 0.000 0.433 124 P HA 0.114 nan 4.420 nan 0.000 0.275 124 P C -1.480 175.923 177.300 0.172 0.000 1.228 124 P CA -0.396 62.812 63.100 0.181 0.000 0.786 124 P CB 0.936 32.680 31.700 0.073 0.000 0.927 125 D N 1.168 121.553 120.400 -0.025 0.000 2.478 125 D HA 0.213 4.854 4.640 0.001 0.000 0.263 125 D C 1.349 177.367 176.300 -0.470 0.000 1.153 125 D CA -0.784 53.199 54.000 -0.028 0.000 1.038 125 D CB 0.724 41.522 40.800 -0.003 0.000 1.120 125 D HN 0.168 nan 8.370 nan 0.000 0.564 126 R N -0.401 119.786 120.500 -0.521 0.000 2.103 126 R HA -0.170 4.171 4.340 0.001 0.000 0.242 126 R C 1.617 177.575 176.300 -0.571 0.000 1.142 126 R CA 1.610 57.172 56.100 -0.897 0.000 0.960 126 R CB -0.359 29.779 30.300 -0.270 0.000 0.858 126 R HN 0.523 nan 8.270 nan 0.000 0.439 127 E N 0.173 120.171 120.200 -0.337 0.000 2.072 127 E HA -0.038 4.312 4.350 0.001 0.000 0.191 127 E C 0.413 176.840 176.600 -0.289 0.000 0.985 127 E CA 0.884 57.132 56.400 -0.252 0.000 0.801 127 E CB -0.170 29.430 29.700 -0.167 0.000 0.750 127 E HN 0.106 nan 8.360 nan 0.000 0.452 128 T N 1.597 115.940 114.554 -0.351 0.000 2.793 128 T HA 0.151 4.502 4.350 0.001 0.000 0.289 128 T C 0.882 175.359 174.700 -0.372 0.000 0.956 128 T CA 0.498 62.350 62.100 -0.413 0.000 1.177 128 T CB 0.094 68.548 68.868 -0.689 0.000 0.897 128 T HN 0.222 nan 8.240 nan 0.000 0.533 129 L N 1.513 122.635 121.223 -0.168 0.000 2.208 129 L HA -0.145 4.196 4.340 0.001 0.000 0.478 129 L C 0.630 177.366 176.870 -0.223 0.000 0.724 129 L CA 0.444 55.237 54.840 -0.078 0.000 2.975 129 L CB -1.023 41.002 42.059 -0.057 0.000 0.837 129 L HN 0.519 nan 8.230 nan 0.000 0.703 130 L N 2.801 123.834 121.223 -0.317 0.000 2.391 130 L HA 0.176 4.516 4.340 0.001 0.000 0.249 130 L C 0.319 176.940 176.870 -0.415 0.000 1.308 130 L CA 0.615 55.210 54.840 -0.408 0.000 1.209 130 L CB -0.052 41.745 42.059 -0.436 0.000 1.401 130 L HN 0.215 nan 8.230 nan 0.000 0.416 131 Q N 1.205 120.692 119.800 -0.521 0.000 2.375 131 Q HA 0.578 4.919 4.340 0.001 0.000 0.271 131 Q C -0.248 175.538 176.000 -0.356 0.000 1.074 131 Q CA -0.875 54.601 55.803 -0.545 0.000 0.808 131 Q CB 2.766 30.909 28.738 -0.992 0.000 1.327 131 Q HN 0.496 nan 8.270 nan 0.000 0.441 132 A N 0.852 123.538 122.820 -0.223 0.000 2.567 132 A HA 0.386 4.707 4.320 0.001 0.000 0.240 132 A C 1.226 178.795 177.584 -0.025 0.000 1.053 132 A CA 1.300 53.266 52.037 -0.119 0.000 0.755 132 A CB -0.633 18.308 19.000 -0.100 0.000 0.978 132 A HN 1.072 nan 8.150 nan 0.000 0.507 133 G N 1.148 109.963 108.800 0.026 0.000 2.317 133 G HA2 -0.262 3.699 3.960 0.001 0.000 0.227 133 G HA3 -0.262 3.699 3.960 0.001 0.000 0.227 133 G C 0.298 175.309 174.900 0.185 0.000 1.042 133 G CA 0.308 45.469 45.100 0.102 0.000 0.623 133 G HN 0.833 nan 8.290 nan 0.000 0.509 134 Y N 2.347 122.609 120.300 -0.063 0.000 2.526 134 Y HA 0.373 4.923 4.550 0.001 0.000 0.330 134 Y C 1.217 177.094 175.900 -0.038 0.000 1.156 134 Y CA -0.044 58.020 58.100 -0.059 0.000 1.419 134 Y CB 0.531 38.940 38.460 -0.084 0.000 1.250 134 Y HN 0.041 nan 8.280 nan 0.000 0.540 135 K N 2.420 122.850 120.400 0.050 0.000 2.130 135 K HA 0.486 4.807 4.320 0.001 0.000 0.268 135 K C 0.210 176.789 176.600 -0.036 0.000 0.983 135 K CA -0.512 55.782 56.287 0.012 0.000 0.893 135 K CB 1.500 33.987 32.500 -0.022 0.000 1.066 135 K HN 0.795 nan 8.250 nan 0.000 0.450 136 G N 1.105 109.801 108.800 -0.173 0.000 2.932 136 G HA2 0.539 4.500 3.960 0.001 0.000 0.283 136 G HA3 0.539 4.500 3.960 0.001 0.000 0.283 136 G C -1.331 173.191 174.900 -0.631 0.000 1.336 136 G CA -0.610 44.082 45.100 -0.680 0.000 1.056 136 G HN 0.521 nan 8.290 nan 0.000 0.522 137 R N -0.722 119.385 120.500 -0.656 0.000 2.575 137 R HA 0.610 4.950 4.340 0.001 0.000 0.293 137 R C -1.719 174.411 176.300 -0.283 0.000 0.983 137 R CA -0.433 55.489 56.100 -0.296 0.000 0.887 137 R CB 2.183 32.449 30.300 -0.055 0.000 1.184 137 R HN 0.338 nan 8.270 nan 0.000 0.445 138 V N 3.105 122.950 119.914 -0.115 0.000 2.555 138 V HA 0.541 4.662 4.120 0.001 0.000 0.302 138 V C -0.301 175.795 176.094 0.002 0.000 1.038 138 V CA -0.614 61.703 62.300 0.028 0.000 0.887 138 V CB 1.974 33.907 31.823 0.183 0.000 0.991 138 V HN 0.991 nan 8.190 nan 0.000 0.434 139 T N 0.574 115.125 114.554 -0.006 0.000 2.900 139 T HA 0.954 5.305 4.350 0.001 0.000 0.295 139 T C -0.197 174.412 174.700 -0.152 0.000 1.044 139 T CA -0.337 61.693 62.100 -0.116 0.000 0.995 139 T CB 2.108 70.868 68.868 -0.179 0.000 1.072 139 T HN 1.389 nan 8.240 nan 0.000 0.473 140 G N -0.019 108.607 108.800 -0.291 0.000 2.356 140 G HA2 0.420 4.381 3.960 0.001 0.000 0.294 140 G HA3 0.420 4.381 3.960 0.001 0.000 0.294 140 G C -1.289 173.410 174.900 -0.335 0.000 1.423 140 G CA -0.870 44.055 45.100 -0.292 0.000 0.806 140 G HN 0.668 nan 8.290 nan 0.000 0.527 141 W N 1.145 122.469 121.300 0.040 0.000 3.067 141 W HA 0.392 5.053 4.660 0.001 0.000 0.417 141 W C 1.020 177.562 176.519 0.039 0.000 1.029 141 W CA -0.210 57.150 57.345 0.024 0.000 1.992 141 W CB 0.850 30.323 29.460 0.022 0.000 1.122 141 W HN 0.796 nan 8.180 nan 0.000 0.681 142 G N 1.425 110.350 108.800 0.208 0.000 2.653 142 G HA2 0.024 3.984 3.960 0.001 0.000 0.265 142 G HA3 0.024 3.984 3.960 0.001 0.000 0.265 142 G C 0.271 175.242 174.900 0.118 0.000 1.237 142 G CA -0.502 44.693 45.100 0.158 0.000 0.946 142 G HN -0.090 nan 8.290 nan 0.000 0.522 143 N N -0.606 118.152 118.700 0.097 0.000 2.353 143 N HA -0.018 4.723 4.740 0.001 0.000 0.248 143 N C 1.371 176.919 175.510 0.064 0.000 1.240 143 N CA -0.057 53.039 53.050 0.075 0.000 0.862 143 N CB 0.967 39.493 38.487 0.065 0.000 1.086 143 N HN 0.339 nan 8.380 nan 0.000 0.453 144 L N 0.415 121.670 121.223 0.055 0.000 2.418 144 L HA 0.088 4.428 4.340 0.001 0.000 0.218 144 L C 0.499 177.393 176.870 0.041 0.000 1.125 144 L CA 0.969 55.836 54.840 0.045 0.000 0.835 144 L CB -0.092 41.990 42.059 0.040 0.000 0.953 144 L HN 0.373 nan 8.230 nan 0.000 0.454 145 K N -0.986 119.438 120.400 0.041 0.000 2.532 145 K HA 0.130 4.451 4.320 0.001 0.000 0.265 145 K C 0.204 176.826 176.600 0.038 0.000 0.948 145 K CA -0.514 55.795 56.287 0.036 0.000 0.842 145 K CB 2.516 35.034 32.500 0.030 0.000 1.392 145 K HN -0.234 nan 8.250 nan 0.000 0.436 146 E N 0.978 121.199 120.200 0.035 0.000 2.077 146 E HA -0.154 4.197 4.350 0.001 0.000 0.193 146 E C 0.587 177.206 176.600 0.031 0.000 0.989 146 E CA 1.813 58.233 56.400 0.035 0.000 0.800 146 E CB 0.240 29.958 29.700 0.031 0.000 0.746 146 E HN 0.777 nan 8.360 nan 0.000 0.452 151 Q N 1.384 121.213 119.800 0.049 0.000 2.345 151 Q HA 0.535 4.875 4.340 0.001 0.000 0.268 151 Q C -2.645 173.395 176.000 0.066 0.000 1.054 151 Q CA -1.870 53.972 55.803 0.065 0.000 0.835 151 Q CB 2.974 31.751 28.738 0.065 0.000 1.339 151 Q HN 0.251 nan 8.270 nan 0.000 0.447 152 P HA 0.041 nan 4.420 nan 0.000 0.281 152 P C 0.025 177.376 177.300 0.085 0.000 1.249 152 P CA -0.172 62.976 63.100 0.080 0.000 0.810 152 P CB 1.748 33.502 31.700 0.090 0.000 1.008 153 S N 1.363 117.093 115.700 0.051 0.000 2.395 153 S HA 0.026 4.497 4.470 0.001 0.000 0.225 153 S C 0.898 175.516 174.600 0.030 0.000 1.027 153 S CA 0.999 59.220 58.200 0.035 0.000 0.965 153 S CB -0.470 62.742 63.200 0.020 0.000 0.812 153 S HN 0.467 nan 8.310 nan 0.000 0.482 154 V N -0.978 118.937 119.914 0.001 0.000 3.141 154 V HA 0.682 4.803 4.120 0.001 0.000 0.312 154 V C -0.285 175.757 176.094 -0.086 0.000 1.157 154 V CA -1.498 60.729 62.300 -0.120 0.000 1.041 154 V CB 1.079 32.610 31.823 -0.487 0.000 1.071 154 V HN 0.246 nan 8.190 nan 0.000 0.441 155 L N 2.576 123.653 121.223 -0.243 0.000 2.615 155 L HA 0.226 4.566 4.340 0.001 0.000 0.284 155 L C 0.236 176.898 176.870 -0.347 0.000 1.237 155 L CA 1.262 55.739 54.840 -0.605 0.000 0.905 155 L CB -0.132 41.554 42.059 -0.623 0.000 1.149 155 L HN 0.841 nan 8.230 nan 0.000 0.499 156 Q N 3.714 123.317 119.800 -0.330 0.000 2.257 156 Q HA 0.592 4.933 4.340 0.001 0.000 0.262 156 Q C -1.092 174.813 176.000 -0.159 0.000 0.997 156 Q CA -0.574 55.129 55.803 -0.167 0.000 0.873 156 Q CB 2.329 31.012 28.738 -0.091 0.000 1.312 156 Q HN 0.563 nan 8.270 nan 0.000 0.450 157 V N 1.156 121.016 119.914 -0.090 0.000 2.789 157 V HA 0.742 4.863 4.120 0.001 0.000 0.311 157 V C -1.491 174.591 176.094 -0.020 0.000 1.073 157 V CA -0.668 61.590 62.300 -0.071 0.000 0.921 157 V CB 2.255 34.030 31.823 -0.081 0.000 1.009 157 V HN 0.524 nan 8.190 nan 0.000 0.426 158 V N 6.275 126.188 119.914 -0.002 0.000 2.851 158 V HA 0.642 4.763 4.120 0.001 0.000 0.307 158 V C -1.165 174.945 176.094 0.028 0.000 1.129 158 V CA -0.698 61.625 62.300 0.039 0.000 0.932 158 V CB 2.615 34.483 31.823 0.075 0.000 1.024 158 V HN 0.984 nan 8.190 nan 0.000 0.426 159 N N 6.229 124.962 118.700 0.054 0.000 2.438 159 N HA 0.694 5.434 4.740 0.001 0.000 0.282 159 N C -1.157 174.381 175.510 0.046 0.000 1.037 159 N CA -0.165 52.899 53.050 0.024 0.000 0.942 159 N CB 1.889 40.406 38.487 0.051 0.000 1.136 159 N HN 0.581 nan 8.380 nan 0.000 0.481 160 L N 2.654 123.851 121.223 -0.044 0.000 2.431 160 L HA 0.527 4.868 4.340 0.001 0.000 0.266 160 L C -2.440 174.367 176.870 -0.105 0.000 0.978 160 L CA -1.904 52.859 54.840 -0.129 0.000 0.822 160 L CB 3.155 45.228 42.059 0.024 0.000 1.310 160 L HN 0.252 nan 8.230 nan 0.000 0.409 161 P HA 0.263 nan 4.420 nan 0.000 0.284 161 P C -0.414 176.864 177.300 -0.036 0.000 1.253 161 P CA -0.289 62.743 63.100 -0.114 0.000 0.800 161 P CB 1.228 32.817 31.700 -0.185 0.000 0.961 162 I N 2.195 122.777 120.570 0.021 0.000 2.692 162 I HA 0.037 4.208 4.170 0.001 0.000 0.284 162 I C 0.651 176.704 176.117 -0.107 0.000 1.159 162 I CA 0.020 61.290 61.300 -0.051 0.000 1.423 162 I CB 0.505 38.422 38.000 -0.137 0.000 1.380 162 I HN 0.062 nan 8.210 nan 0.000 0.580 163 V N 5.589 125.403 119.914 -0.167 0.000 2.630 163 V HA 0.182 4.303 4.120 0.001 0.000 0.305 163 V C -0.067 175.906 176.094 -0.201 0.000 1.046 163 V CA -0.883 61.267 62.300 -0.249 0.000 0.934 163 V CB 1.693 33.200 31.823 -0.527 0.000 1.003 163 V HN 0.641 nan 8.190 nan 0.000 0.451 164 E N 2.710 122.810 120.200 -0.166 0.000 2.481 164 E HA 0.045 4.395 4.350 0.001 0.000 0.263 164 E C 1.151 177.690 176.600 -0.103 0.000 0.992 164 E CA 0.225 56.557 56.400 -0.114 0.000 0.938 164 E CB 0.266 29.917 29.700 -0.082 0.000 0.933 164 E HN 0.398 nan 8.360 nan 0.000 0.453 165 R N 3.441 123.909 120.500 -0.053 0.000 2.091 165 R HA -0.143 4.198 4.340 0.001 0.000 0.238 165 R C -0.805 175.501 176.300 0.010 0.000 1.136 165 R CA 1.487 57.583 56.100 -0.006 0.000 0.959 165 R CB -1.289 29.026 30.300 0.026 0.000 0.856 165 R HN 0.478 nan 8.270 nan 0.000 0.437 166 P HA -0.101 nan 4.420 nan 0.000 0.216 166 P C 1.462 178.772 177.300 0.017 0.000 1.150 166 P CA 1.001 64.111 63.100 0.017 0.000 0.837 166 P CB 0.035 31.739 31.700 0.008 0.000 0.786 167 V N -0.637 119.259 119.914 -0.030 0.000 2.307 167 V HA -0.270 3.850 4.120 0.001 0.000 0.245 167 V C 2.547 178.612 176.094 -0.049 0.000 1.045 167 V CA 1.932 64.200 62.300 -0.052 0.000 1.024 167 V CB -1.517 30.219 31.823 -0.145 0.000 0.651 167 V HN 0.201 nan 8.190 nan 0.000 0.449 168 c N 0.044 118.580 118.600 -0.107 0.000 2.393 168 c HA -0.208 4.362 4.570 0.001 0.000 0.276 168 c C 2.773 177.028 174.090 0.274 0.000 1.215 168 c CA 1.244 57.584 56.329 0.019 0.000 1.743 168 c CB -1.062 41.434 42.510 -0.023 0.000 2.044 168 c HN 0.537 nan 8.230 nan 0.000 0.464 169 K N 0.481 120.998 120.400 0.194 0.000 2.057 169 K HA -0.148 4.173 4.320 0.001 0.000 0.207 169 K C 1.316 178.013 176.600 0.161 0.000 1.049 169 K CA 1.585 57.984 56.287 0.186 0.000 0.931 169 K CB -0.308 32.266 32.500 0.122 0.000 0.714 169 K HN 0.471 nan 8.250 nan 0.000 0.440 170 D N 0.007 120.488 120.400 0.135 0.000 2.371 170 D HA -0.065 4.576 4.640 0.001 0.000 0.221 170 D C 1.599 177.995 176.300 0.159 0.000 0.986 170 D CA 0.765 54.839 54.000 0.123 0.000 0.899 170 D CB 0.121 40.977 40.800 0.094 0.000 0.902 170 D HN 0.186 nan 8.370 nan 0.000 0.530 171 S N -1.642 114.196 115.700 0.230 0.000 2.548 171 S HA 0.068 4.538 4.470 0.001 0.000 0.215 171 S C 0.906 175.647 174.600 0.235 0.000 0.976 171 S CA -0.111 58.253 58.200 0.274 0.000 0.908 171 S CB 0.525 64.003 63.200 0.463 0.000 0.781 171 S HN 0.071 nan 8.310 nan 0.000 0.519 172 T N 0.036 114.716 114.554 0.211 0.000 2.868 172 T HA 0.477 4.828 4.350 0.001 0.000 0.306 172 T C -0.109 174.652 174.700 0.101 0.000 1.224 172 T CA -0.818 61.385 62.100 0.171 0.000 1.012 172 T CB 1.588 70.593 68.868 0.230 0.000 1.221 172 T HN 0.135 nan 8.240 nan 0.000 0.499 173 R N 1.280 121.813 120.500 0.056 0.000 2.276 173 R HA 0.268 4.609 4.340 0.001 0.000 0.196 173 R C 0.647 176.930 176.300 -0.028 0.000 0.961 173 R CA -0.005 56.103 56.100 0.013 0.000 1.024 173 R CB 0.087 30.385 30.300 -0.003 0.000 0.940 173 R HN 0.455 nan 8.270 nan 0.000 0.480 174 I N 2.090 122.627 120.570 -0.054 0.000 2.634 174 I HA 0.010 4.181 4.170 0.001 0.000 0.284 174 I C 0.848 176.909 176.117 -0.094 0.000 1.124 174 I CA -0.143 61.062 61.300 -0.159 0.000 1.417 174 I CB 0.379 38.145 38.000 -0.390 0.000 1.396 174 I HN 0.045 nan 8.210 nan 0.000 0.571 175 R N 5.911 126.343 120.500 -0.115 0.000 2.351 175 R HA 0.222 4.562 4.340 0.001 0.000 0.318 175 R C -0.714 175.570 176.300 -0.027 0.000 1.055 175 R CA -0.461 55.605 56.100 -0.058 0.000 0.968 175 R CB 0.338 30.596 30.300 -0.071 0.000 0.974 175 R HN 0.360 nan 8.270 nan 0.000 0.439 176 I N 4.260 124.859 120.570 0.049 0.000 2.440 176 I HA 0.170 4.341 4.170 0.001 0.000 0.294 176 I C 1.000 177.183 176.117 0.110 0.000 0.995 176 I CA -0.185 61.193 61.300 0.130 0.000 1.306 176 I CB 1.219 39.359 38.000 0.232 0.000 1.407 176 I HN 0.722 nan 8.210 nan 0.000 0.501 177 T N 0.159 114.790 114.554 0.129 0.000 2.938 177 T HA 0.367 4.717 4.350 0.001 0.000 0.285 177 T C 0.559 175.330 174.700 0.119 0.000 1.028 177 T CA -0.615 61.539 62.100 0.090 0.000 1.005 177 T CB 1.663 70.562 68.868 0.051 0.000 1.157 177 T HN 0.411 nan 8.240 nan 0.000 0.550 178 D N 0.420 120.865 120.400 0.074 0.000 2.350 178 D HA -0.017 4.623 4.640 0.001 0.000 0.216 178 D C 1.090 177.429 176.300 0.065 0.000 0.968 178 D CA 0.653 54.693 54.000 0.066 0.000 0.894 178 D CB -0.137 40.669 40.800 0.011 0.000 0.909 178 D HN 0.467 nan 8.370 nan 0.000 0.520 179 N N -0.144 118.603 118.700 0.078 0.000 2.370 179 N HA 0.080 4.821 4.740 0.001 0.000 0.198 179 N C 0.138 175.787 175.510 0.232 0.000 1.156 179 N CA 0.228 53.339 53.050 0.102 0.000 0.839 179 N CB 0.510 39.016 38.487 0.031 0.000 0.989 179 N HN 0.280 nan 8.380 nan 0.000 0.468 180 M N 0.127 119.894 119.600 0.278 0.000 2.572 180 M HA 0.468 4.948 4.480 0.001 0.000 0.299 180 M C -1.137 175.366 176.300 0.339 0.000 1.205 180 M CA -1.053 54.417 55.300 0.282 0.000 0.876 180 M CB 2.513 35.324 32.600 0.350 0.000 1.728 180 M HN -0.061 nan 8.290 nan 0.000 0.458 181 F N 0.018 120.041 119.950 0.122 0.000 2.643 181 F HA 0.906 5.433 4.527 0.001 0.000 0.314 181 F C -0.957 174.707 175.800 -0.227 0.000 1.096 181 F CA -1.451 56.518 58.000 -0.052 0.000 0.953 181 F CB 0.869 39.769 39.000 -0.166 0.000 1.345 181 F HN 0.823 nan 8.300 nan 0.000 0.468 182 c N 1.730 120.188 118.600 -0.238 0.000 2.667 182 c HA 1.028 5.599 4.570 0.001 0.000 0.323 182 c C -0.576 173.390 174.090 -0.207 0.000 1.214 182 c CA -0.072 55.892 56.329 -0.609 0.000 1.721 182 c CB 0.773 42.436 42.510 -1.412 0.000 2.275 182 c HN 1.576 nan 8.230 nan 0.000 0.491 183 A N 1.457 124.224 122.820 -0.087 0.000 2.520 183 A HA 0.719 5.040 4.320 0.001 0.000 0.298 183 A C -1.435 176.244 177.584 0.159 0.000 1.051 183 A CA -0.494 51.563 52.037 0.032 0.000 0.690 183 A CB 0.592 19.631 19.000 0.065 0.000 1.281 183 A HN 0.923 nan 8.150 nan 0.000 0.402 184 Y N 1.251 121.677 120.300 0.209 0.000 2.336 184 Y HA 0.208 4.759 4.550 0.001 0.000 0.331 184 Y C 1.534 177.567 175.900 0.221 0.000 1.211 184 Y CA 0.291 58.499 58.100 0.179 0.000 1.346 184 Y CB 1.083 39.602 38.460 0.098 0.000 1.271 184 Y HN 0.740 nan 8.280 nan 0.000 0.538 185 K N 1.381 122.015 120.400 0.390 0.000 2.418 185 K HA 0.015 4.336 4.320 0.001 0.000 0.195 185 K C -0.065 176.640 176.600 0.175 0.000 1.035 185 K CA 0.145 56.613 56.287 0.301 0.000 1.003 185 K CB -0.002 32.654 32.500 0.259 0.000 0.793 185 K HN 0.594 nan 8.250 nan 0.000 0.494 186 K N 1.207 121.401 120.400 -0.342 0.000 4.127 186 K HA -0.263 4.057 4.320 0.001 0.000 0.554 186 K C -0.174 176.168 176.600 -0.430 0.000 2.533 186 K CA 1.097 57.058 56.287 -0.544 0.000 1.971 186 K CB -0.092 31.741 32.500 -1.111 0.000 1.601 186 K HN 0.235 nan 8.250 nan 0.000 0.443 187 R N -0.278 120.116 120.500 -0.177 0.000 3.045 187 R HA 0.791 5.132 4.340 0.001 0.000 0.245 187 R C -0.243 176.182 176.300 0.209 0.000 1.333 187 R CA -0.772 55.372 56.100 0.074 0.000 1.036 187 R CB 1.973 32.294 30.300 0.034 0.000 1.340 187 R HN 0.856 nan 8.270 nan 0.000 0.488 188 G N 0.575 109.485 108.800 0.183 0.000 2.402 188 G HA2 0.260 4.220 3.960 0.001 0.000 0.666 188 G HA3 0.260 4.220 3.960 0.001 0.000 0.666 188 G C -1.985 173.009 174.900 0.157 0.000 1.402 188 G CA -0.569 44.631 45.100 0.167 0.000 0.920 188 G HN 0.579 nan 8.290 nan 0.000 0.651 189 D N -0.902 119.575 120.400 0.127 0.000 2.755 189 D HA 0.719 5.360 4.640 0.001 0.000 0.277 189 D C 0.327 176.698 176.300 0.118 0.000 1.261 189 D CA 0.670 54.747 54.000 0.127 0.000 0.759 189 D CB 1.432 42.283 40.800 0.085 0.000 1.279 189 D HN 1.282 nan 8.370 nan 0.000 0.420 190 A N 0.043 122.942 122.820 0.130 0.000 2.259 190 A HA 0.730 5.051 4.320 0.001 0.000 0.278 190 A C 0.057 177.688 177.584 0.077 0.000 1.107 190 A CA -0.092 52.011 52.037 0.110 0.000 0.828 190 A CB 0.680 19.753 19.000 0.120 0.000 1.111 190 A HN 0.674 nan 8.150 nan 0.000 0.498 191 c N -1.252 117.396 118.600 0.080 0.000 3.316 191 c HA 0.516 5.087 4.570 0.001 0.000 0.360 191 c C -0.140 174.003 174.090 0.089 0.000 1.560 191 c CA -0.536 55.837 56.329 0.074 0.000 1.229 191 c CB 0.821 43.371 42.510 0.068 0.000 1.823 191 c HN 1.038 nan 8.230 nan 0.000 0.440 192 E N 0.205 120.456 120.200 0.084 0.000 2.652 192 E HA 0.332 4.682 4.350 0.001 0.000 0.255 192 E C 1.071 177.738 176.600 0.112 0.000 0.952 192 E CA 1.670 58.126 56.400 0.095 0.000 0.947 192 E CB 0.031 29.777 29.700 0.076 0.000 0.912 192 E HN 1.395 nan 8.360 nan 0.000 0.489 193 G N 4.446 113.326 108.800 0.134 0.000 2.232 193 G HA2 -0.236 3.724 3.960 0.001 0.000 0.226 193 G HA3 -0.236 3.724 3.960 0.001 0.000 0.226 193 G C 0.658 175.668 174.900 0.183 0.000 0.996 193 G CA 0.263 45.456 45.100 0.156 0.000 0.626 193 G HN 0.662 nan 8.290 nan 0.000 0.509 194 D N 1.058 121.554 120.400 0.160 0.000 2.333 194 D HA 0.146 4.787 4.640 0.001 0.000 0.208 194 D C 1.924 178.324 176.300 0.166 0.000 0.984 194 D CA 1.010 55.103 54.000 0.154 0.000 0.873 194 D CB 0.137 41.011 40.800 0.124 0.000 0.935 194 D HN 0.706 nan 8.370 nan 0.000 0.521 195 S N -0.721 115.089 115.700 0.183 0.000 2.568 195 S HA 0.317 4.788 4.470 0.001 0.000 0.282 195 S C 1.484 176.170 174.600 0.144 0.000 1.338 195 S CA 0.431 58.758 58.200 0.212 0.000 1.045 195 S CB 1.510 64.948 63.200 0.397 0.000 0.873 195 S HN 0.368 nan 8.310 nan 0.000 0.516 196 G N 1.869 110.731 108.800 0.103 0.000 2.284 196 G HA2 -0.141 3.820 3.960 0.001 0.000 0.247 196 G HA3 -0.141 3.820 3.960 0.001 0.000 0.247 196 G C 0.618 175.604 174.900 0.144 0.000 1.012 196 G CA 0.187 45.325 45.100 0.064 0.000 0.618 196 G HN 1.485 nan 8.290 nan 0.000 0.521 197 G N 0.952 109.856 108.800 0.174 0.000 2.651 197 G HA2 0.593 4.553 3.960 0.001 0.000 0.260 197 G HA3 0.593 4.553 3.960 0.001 0.000 0.260 197 G C -2.148 172.891 174.900 0.233 0.000 1.216 197 G CA -0.189 45.027 45.100 0.193 0.000 0.913 197 G HN 0.398 nan 8.290 nan 0.000 0.535 198 P HA 0.314 nan 4.420 nan 0.000 0.290 198 P C -1.460 176.018 177.300 0.296 0.000 1.275 198 P CA -0.576 62.682 63.100 0.263 0.000 0.841 198 P CB 1.546 33.386 31.700 0.232 0.000 1.042 199 F N 4.583 124.629 119.950 0.160 0.000 2.361 199 F HA 0.412 4.940 4.527 0.001 0.000 0.364 199 F C -0.426 175.444 175.800 0.117 0.000 1.117 199 F CA -0.634 57.414 58.000 0.080 0.000 1.071 199 F CB 0.830 39.776 39.000 -0.090 0.000 1.188 199 F HN 0.171 nan 8.300 nan 0.000 0.464 200 V N 4.327 124.201 119.914 -0.068 0.000 2.919 200 V HA 0.701 4.821 4.120 0.001 0.000 0.316 200 V C -0.670 175.480 176.094 0.093 0.000 1.077 200 V CA -0.948 61.419 62.300 0.112 0.000 0.977 200 V CB 2.049 33.998 31.823 0.210 0.000 1.039 200 V HN 0.848 nan 8.190 nan 0.000 0.441 201 M N 2.433 122.159 119.600 0.209 0.000 2.518 201 M HA 0.534 5.015 4.480 0.001 0.000 0.300 201 M C -0.885 175.353 176.300 -0.104 0.000 1.175 201 M CA -0.573 54.764 55.300 0.063 0.000 0.890 201 M CB 2.743 35.363 32.600 0.034 0.000 1.710 201 M HN 0.788 nan 8.290 nan 0.000 0.453 202 K N 1.308 121.378 120.400 -0.549 0.000 2.253 202 K HA 0.359 4.680 4.320 0.001 0.000 0.277 202 K C 0.262 176.620 176.600 -0.405 0.000 1.053 202 K CA -0.147 55.594 56.287 -0.910 0.000 0.892 202 K CB 1.477 32.997 32.500 -1.634 0.000 1.102 202 K HN 0.753 nan 8.250 nan 0.000 0.469 203 S N 3.855 119.444 115.700 -0.186 0.000 2.159 203 S HA -0.173 4.297 4.470 0.001 0.000 0.163 203 S C 0.814 175.330 174.600 -0.139 0.000 1.394 203 S CA 1.465 59.608 58.200 -0.095 0.000 2.434 203 S CB -0.252 62.982 63.200 0.057 0.000 0.341 203 S HN 1.040 nan 8.310 nan 0.000 0.348 204 N N 1.316 120.011 118.700 -0.008 0.000 2.231 204 N HA -0.345 4.395 4.740 0.001 0.000 0.232 204 N C -0.050 175.455 175.510 -0.008 0.000 1.357 204 N CA 1.869 54.925 53.050 0.011 0.000 0.795 204 N CB -2.776 35.742 38.487 0.052 0.000 1.266 204 N HN 0.790 nan 8.380 nan 0.000 0.616 205 N N -2.342 116.327 118.700 -0.051 0.000 2.714 205 N HA -0.244 4.496 4.740 0.001 0.000 0.250 205 N C -0.904 174.532 175.510 -0.123 0.000 1.117 205 N CA 0.880 53.867 53.050 -0.106 0.000 0.719 205 N CB -0.622 37.826 38.487 -0.064 0.000 1.081 205 N HN 0.585 nan 8.380 nan 0.000 0.557 206 R N -0.390 120.049 120.500 -0.102 0.000 2.604 206 R HA 0.357 4.697 4.340 0.001 0.000 0.287 206 R C -0.695 175.452 176.300 -0.255 0.000 0.970 206 R CA -0.554 55.463 56.100 -0.139 0.000 0.946 206 R CB 0.850 31.032 30.300 -0.197 0.000 1.127 206 R HN 0.092 nan 8.270 nan 0.000 0.473 207 W N 1.830 122.996 121.300 -0.224 0.000 2.316 207 W HA 0.261 4.922 4.660 0.001 0.000 0.311 207 W C -0.413 175.785 176.519 -0.535 0.000 1.217 207 W CA 0.095 57.280 57.345 -0.266 0.000 1.199 207 W CB 0.476 29.749 29.460 -0.311 0.000 1.202 207 W HN 0.402 nan 8.180 nan 0.000 0.528 208 Y N 1.245 121.537 120.300 -0.013 0.000 2.429 208 Y HA 0.220 4.771 4.550 0.001 0.000 0.342 208 Y C 0.155 176.043 175.900 -0.020 0.000 1.004 208 Y CA -1.314 56.755 58.100 -0.052 0.000 1.075 208 Y CB 1.826 40.267 38.460 -0.031 0.000 1.214 208 Y HN 0.301 nan 8.280 nan 0.000 0.455 209 Q N 3.422 123.284 119.800 0.103 0.000 2.377 209 Q HA 0.209 4.550 4.340 0.001 0.000 0.249 209 Q C -0.022 176.123 176.000 0.241 0.000 1.005 209 Q CA -0.393 55.490 55.803 0.134 0.000 0.912 209 Q CB 0.615 29.392 28.738 0.066 0.000 1.223 209 Q HN 0.762 nan 8.270 nan 0.000 0.459 210 M N 1.895 121.681 119.600 0.311 0.000 2.501 210 M HA 0.278 4.758 4.480 0.001 0.000 0.261 210 M C 0.715 177.246 176.300 0.384 0.000 1.129 210 M CA 0.507 55.971 55.300 0.275 0.000 1.126 210 M CB 0.172 32.871 32.600 0.166 0.000 1.359 210 M HN 0.562 nan 8.290 nan 0.000 0.471 211 G N 0.289 109.380 108.800 0.484 0.000 2.694 211 G HA2 0.729 4.689 3.960 0.001 0.000 0.290 211 G HA3 0.729 4.689 3.960 0.001 0.000 0.290 211 G C -1.450 173.663 174.900 0.354 0.000 1.386 211 G CA -0.597 44.743 45.100 0.401 0.000 0.872 211 G HN 0.124 nan 8.290 nan 0.000 0.475 212 I N 0.671 121.413 120.570 0.285 0.000 2.465 212 I HA 0.249 4.419 4.170 0.001 0.000 0.291 212 I C 0.070 176.350 176.117 0.271 0.000 1.014 212 I CA -1.072 60.393 61.300 0.274 0.000 1.093 212 I CB 2.323 40.442 38.000 0.198 0.000 1.267 212 I HN 0.124 nan 8.210 nan 0.000 0.431 213 V N 5.251 125.343 119.914 0.297 0.000 2.486 213 V HA -0.077 4.044 4.120 0.001 0.000 0.290 213 V C 0.973 177.105 176.094 0.063 0.000 0.991 213 V CA 0.799 63.157 62.300 0.096 0.000 1.142 213 V CB 0.490 32.414 31.823 0.167 0.000 0.926 213 V HN 0.983 nan 8.190 nan 0.000 0.472 214 S N 5.516 121.164 115.700 -0.087 0.000 2.694 214 S HA 0.300 4.770 4.470 0.001 0.000 0.225 214 S C 0.049 174.801 174.600 0.254 0.000 1.012 214 S CA 0.028 58.342 58.200 0.189 0.000 0.896 214 S CB 0.494 63.824 63.200 0.216 0.000 0.838 214 S HN 0.878 nan 8.310 nan 0.000 0.604 215 W N -0.213 121.036 121.300 -0.085 0.000 3.066 215 W HA 0.642 5.303 4.660 0.001 0.000 0.330 215 W C -0.731 175.776 176.519 -0.020 0.000 1.253 215 W CA -0.768 56.526 57.345 -0.086 0.000 1.187 215 W CB 0.380 29.769 29.460 -0.120 0.000 1.434 215 W HN 0.412 nan 8.180 nan 0.000 0.572 216 G N 0.598 109.551 108.800 0.256 0.000 2.677 216 G HA2 0.528 4.488 3.960 0.001 0.000 0.291 216 G HA3 0.528 4.488 3.960 0.001 0.000 0.291 216 G C -1.880 173.180 174.900 0.266 0.000 1.435 216 G CA -0.793 44.405 45.100 0.164 0.000 0.826 216 G HN 0.486 nan 8.290 nan 0.000 0.491 220 c N 0.608 119.230 118.600 0.038 0.000 3.114 220 c HA 0.803 5.374 4.570 0.001 0.000 0.215 220 c C 0.256 174.363 174.090 0.027 0.000 1.759 220 c CA -0.596 55.755 56.329 0.037 0.000 1.455 220 c CB -1.566 40.971 42.510 0.045 0.000 2.528 220 c HN 0.601 nan 8.230 nan 0.000 0.511 221 R N 0.280 120.766 120.500 -0.025 0.000 3.329 221 R HA 0.150 4.490 4.340 0.001 0.000 0.251 221 R C -2.109 174.146 176.300 -0.075 0.000 1.023 221 R CA -0.678 55.403 56.100 -0.033 0.000 1.009 221 R CB 0.764 31.052 30.300 -0.020 0.000 1.250 221 R HN 0.188 nan 8.270 nan 0.000 0.518 222 D N 0.642 121.011 120.400 -0.051 0.000 2.455 222 D HA 0.227 4.868 4.640 0.001 0.000 0.241 222 D C 1.413 177.657 176.300 -0.094 0.000 1.138 222 D CA 2.097 56.059 54.000 -0.064 0.000 0.877 222 D CB 0.984 41.772 40.800 -0.021 0.000 1.187 222 D HN 0.768 nan 8.370 nan 0.000 0.451 223 G N 1.499 110.203 108.800 -0.159 0.000 2.179 223 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 223 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 223 G C 0.406 175.156 174.900 -0.251 0.000 0.977 223 G CA 0.203 45.222 45.100 -0.134 0.000 0.641 223 G HN 0.424 nan 8.290 nan 0.000 0.533 224 K N -0.606 119.545 120.400 -0.416 0.000 2.281 224 K HA 0.789 5.109 4.320 0.001 0.000 0.242 224 K C -0.943 175.219 176.600 -0.730 0.000 0.971 224 K CA -0.653 55.441 56.287 -0.323 0.000 0.834 224 K CB 1.686 34.134 32.500 -0.086 0.000 1.181 224 K HN 0.216 nan 8.250 nan 0.000 0.435 225 Y N -1.541 118.777 120.300 0.030 0.000 2.534 225 Y HA 0.389 4.939 4.550 0.001 0.000 0.345 225 Y C 0.676 176.463 175.900 -0.188 0.000 1.031 225 Y CA -1.139 56.899 58.100 -0.103 0.000 1.022 225 Y CB 2.091 40.404 38.460 -0.246 0.000 1.292 225 Y HN 0.700 nan 8.280 nan 0.000 0.459 226 G N 1.218 109.983 108.800 -0.059 0.000 2.467 226 G HA2 0.462 4.423 3.960 0.001 0.000 0.257 226 G HA3 0.462 4.423 3.960 0.001 0.000 0.257 226 G C -1.471 173.042 174.900 -0.645 0.000 1.227 226 G CA -0.107 44.838 45.100 -0.259 0.000 0.835 226 G HN 0.334 nan 8.290 nan 0.000 0.556 227 F N 0.155 119.509 119.950 -0.993 0.000 2.469 227 F HA 0.550 5.078 4.527 0.001 0.000 0.332 227 F C -0.518 174.579 175.800 -1.173 0.000 1.103 227 F CA -0.454 56.901 58.000 -1.075 0.000 0.979 227 F CB 2.188 40.166 39.000 -1.705 0.000 1.137 227 F HN 0.330 nan 8.300 nan 0.000 0.463 228 Y N 0.117 120.038 120.300 -0.632 0.000 2.425 228 Y HA 0.395 4.946 4.550 0.001 0.000 0.344 228 Y C 0.175 175.792 175.900 -0.471 0.000 0.969 228 Y CA -1.349 56.351 58.100 -0.666 0.000 1.052 228 Y CB 1.758 39.424 38.460 -1.323 0.000 1.215 228 Y HN 0.422 nan 8.280 nan 0.000 0.451 229 T N 2.838 117.383 114.554 -0.015 0.000 2.888 229 T HA -0.059 4.292 4.350 0.001 0.000 0.301 229 T C -0.169 174.652 174.700 0.203 0.000 1.001 229 T CA 0.006 62.176 62.100 0.116 0.000 1.147 229 T CB -0.170 68.790 68.868 0.153 0.000 0.931 229 T HN 0.462 nan 8.240 nan 0.000 0.541 230 H N 4.418 123.606 119.070 0.196 0.000 3.067 230 H HA 0.172 4.729 4.556 0.001 0.000 0.265 230 H C 0.985 176.467 175.328 0.257 0.000 1.234 230 H CA -0.612 55.640 56.048 0.340 0.000 1.452 230 H CB -0.085 29.864 29.762 0.312 0.000 1.527 230 H HN 0.391 nan 8.280 nan 0.000 0.486 231 V N 5.973 126.160 119.914 0.455 0.000 2.287 231 V HA -0.289 3.832 4.120 0.001 0.000 0.248 231 V C 2.216 178.525 176.094 0.358 0.000 1.053 231 V CA 1.928 64.442 62.300 0.357 0.000 1.027 231 V CB -0.908 31.099 31.823 0.307 0.000 0.646 231 V HN 0.617 nan 8.190 nan 0.000 0.447 232 F N 1.260 121.429 119.950 0.365 0.000 2.171 232 F HA -0.152 4.376 4.527 0.001 0.000 0.300 232 F C 2.557 178.460 175.800 0.173 0.000 1.090 232 F CA 1.565 59.718 58.000 0.255 0.000 1.293 232 F CB -0.307 38.831 39.000 0.230 0.000 1.013 232 F HN -0.039 nan 8.300 nan 0.000 0.486 233 R N 0.396 120.856 120.500 -0.067 0.000 2.159 233 R HA -0.068 4.273 4.340 0.001 0.000 0.237 233 R C 1.674 177.860 176.300 -0.191 0.000 1.131 233 R CA 1.151 57.070 56.100 -0.303 0.000 0.982 233 R CB -0.723 29.372 30.300 -0.342 0.000 0.868 233 R HN 0.390 nan 8.270 nan 0.000 0.453 234 L N -0.011 121.187 121.223 -0.041 0.000 2.769 234 L HA 0.181 4.522 4.340 0.001 0.000 0.240 234 L C 1.974 178.929 176.870 0.143 0.000 1.163 234 L CA -0.087 54.813 54.840 0.099 0.000 0.962 234 L CB 0.126 42.287 42.059 0.171 0.000 1.258 234 L HN -0.040 nan 8.230 nan 0.000 0.513 235 K N 1.263 121.632 120.400 -0.052 0.000 2.211 235 K HA -0.190 4.131 4.320 0.001 0.000 0.203 235 K C 2.092 178.679 176.600 -0.021 0.000 1.050 235 K CA 1.127 57.395 56.287 -0.031 0.000 0.945 235 K CB 0.215 32.655 32.500 -0.100 0.000 0.732 235 K HN 0.171 nan 8.250 nan 0.000 0.451 236 K N -0.159 120.221 120.400 -0.034 0.000 2.032 236 K HA -0.225 4.095 4.320 0.001 0.000 0.209 236 K C 1.920 178.547 176.600 0.046 0.000 1.048 236 K CA 1.862 58.147 56.287 -0.003 0.000 0.927 236 K CB -0.351 32.152 32.500 0.005 0.000 0.712 236 K HN 0.316 nan 8.250 nan 0.000 0.441 237 W N 1.617 122.894 121.300 -0.039 0.000 2.355 237 W HA -0.155 4.505 4.660 0.001 0.000 0.309 237 W C 1.562 178.033 176.519 -0.080 0.000 1.206 237 W CA 1.652 58.961 57.345 -0.061 0.000 1.284 237 W CB -0.293 29.134 29.460 -0.055 0.000 1.145 237 W HN 0.035 nan 8.180 nan 0.000 0.502 238 I N 0.520 121.036 120.570 -0.091 0.000 2.118 238 I HA -0.400 3.771 4.170 0.001 0.000 0.241 238 I C 2.528 178.359 176.117 -0.477 0.000 1.070 238 I CA 2.061 63.135 61.300 -0.378 0.000 1.327 238 I CB -0.878 37.077 38.000 -0.074 0.000 1.034 238 I HN 0.089 nan 8.210 nan 0.000 0.405 239 Q N 1.166 120.796 119.800 -0.283 0.000 2.084 239 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 239 Q C 2.101 177.915 176.000 -0.310 0.000 0.978 239 Q CA 1.753 57.401 55.803 -0.259 0.000 0.844 239 Q CB -0.205 28.448 28.738 -0.142 0.000 0.898 239 Q HN 0.324 nan 8.270 nan 0.000 0.426 240 K N -0.963 119.251 120.400 -0.310 0.000 2.063 240 K HA -0.131 4.190 4.320 0.001 0.000 0.208 240 K C 1.794 178.164 176.600 -0.384 0.000 1.048 240 K CA 1.537 57.650 56.287 -0.291 0.000 0.928 240 K CB -0.087 32.285 32.500 -0.214 0.000 0.713 240 K HN 0.133 nan 8.250 nan 0.000 0.442 241 V N 1.424 120.980 119.914 -0.597 0.000 2.307 241 V HA -0.244 3.877 4.120 0.001 0.000 0.245 241 V C 2.277 178.049 176.094 -0.536 0.000 1.045 241 V CA 1.768 63.716 62.300 -0.587 0.000 1.024 241 V CB -0.309 30.883 31.823 -1.053 0.000 0.651 241 V HN 0.327 nan 8.190 nan 0.000 0.449 242 I N 0.041 120.172 120.570 -0.731 0.000 2.252 242 I HA -0.197 3.973 4.170 0.001 0.000 0.245 242 I C 2.227 178.160 176.117 -0.306 0.000 1.102 242 I CA 1.431 62.303 61.300 -0.714 0.000 1.385 242 I CB -0.440 37.074 38.000 -0.810 0.000 1.064 242 I HN 0.305 nan 8.210 nan 0.000 0.414 243 D N 0.256 120.488 120.400 -0.280 0.000 2.117 243 D HA -0.234 4.407 4.640 0.001 0.000 0.197 243 D C 2.070 178.250 176.300 -0.201 0.000 0.987 243 D CA 1.182 55.068 54.000 -0.190 0.000 0.829 243 D CB -0.179 40.516 40.800 -0.175 0.000 0.961 243 D HN 0.403 nan 8.370 nan 0.000 0.460 244 Q N -1.106 118.507 119.800 -0.312 0.000 2.123 244 Q HA -0.027 4.313 4.340 0.001 0.000 0.196 244 Q C 1.089 176.753 176.000 -0.559 0.000 0.958 244 Q CA 0.853 56.347 55.803 -0.514 0.000 0.841 244 Q CB 0.115 28.372 28.738 -0.802 0.000 0.915 244 Q HN 0.253 nan 8.270 nan 0.000 0.455 245 F N -0.527 119.403 119.950 -0.032 0.000 2.678 245 F HA 0.356 4.884 4.527 0.001 0.000 0.305 245 F C 1.171 177.131 175.800 0.267 0.000 1.090 245 F CA -0.231 57.840 58.000 0.118 0.000 1.272 245 F CB 0.420 39.503 39.000 0.139 0.000 1.060 245 F HN 0.025 nan 8.300 nan 0.000 0.576 246 G N 0.000 109.023 108.800 0.372 0.000 5.446 246 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 246 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 246 G CA 0.000 45.361 45.100 0.435 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925