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 1hao_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.106 176.117 -0.019 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 17 V N 4.225 124.146 119.914 0.012 0.000 2.370 17 V HA 0.462 4.582 4.120 0.001 0.000 0.283 17 V C 0.403 176.511 176.094 0.023 0.000 1.023 17 V CA -0.139 62.167 62.300 0.009 0.000 0.857 17 V CB 1.129 32.964 31.823 0.019 0.000 0.985 17 V HN 0.887 nan 8.190 nan 0.000 0.443 18 E N 2.423 122.625 120.200 0.002 0.000 2.596 18 E HA -0.151 4.200 4.350 0.001 0.000 0.272 18 E C 0.341 176.939 176.600 -0.003 0.000 1.039 18 E CA 1.084 57.482 56.400 -0.004 0.000 0.804 18 E CB -1.197 28.500 29.700 -0.006 0.000 1.373 18 E HN 1.011 nan 8.360 nan 0.000 0.404 19 G N -1.207 107.588 108.800 -0.008 0.000 2.938 19 G HA2 0.783 4.744 3.960 0.001 0.000 0.258 19 G HA3 0.783 4.744 3.960 0.001 0.000 0.258 19 G C -0.037 174.846 174.900 -0.028 0.000 1.356 19 G CA 0.265 45.358 45.100 -0.011 0.000 1.052 19 G HN 0.243 nan 8.290 nan 0.000 0.550 20 S N -1.213 114.466 115.700 -0.035 0.000 2.851 20 S HA 0.576 5.046 4.470 0.001 0.000 0.317 20 S C -1.489 173.080 174.600 -0.052 0.000 1.144 20 S CA -0.848 57.330 58.200 -0.037 0.000 0.862 20 S CB 1.335 64.520 63.200 -0.025 0.000 1.259 20 S HN 0.415 nan 8.310 nan 0.000 0.564 21 D N 1.232 121.610 120.400 -0.037 0.000 2.341 21 D HA 0.580 5.220 4.640 0.001 0.000 0.245 21 D C 0.019 176.309 176.300 -0.017 0.000 1.106 21 D CA 0.120 54.101 54.000 -0.032 0.000 0.905 21 D CB 0.716 41.521 40.800 0.009 0.000 1.202 21 D HN 0.764 nan 8.370 nan 0.000 0.426 22 A N 1.972 124.788 122.820 -0.006 0.000 2.340 22 A HA 0.414 4.735 4.320 0.001 0.000 0.268 22 A C -0.003 177.661 177.584 0.132 0.000 1.100 22 A CA -0.559 51.484 52.037 0.009 0.000 0.803 22 A CB 0.304 19.300 19.000 -0.007 0.000 1.043 22 A HN 0.546 nan 8.150 nan 0.000 0.488 23 E N 1.643 121.858 120.200 0.026 0.000 2.242 23 E HA 0.428 4.778 4.350 0.001 0.000 0.275 23 E C -0.360 176.189 176.600 -0.085 0.000 1.002 23 E CA -0.967 55.430 56.400 -0.004 0.000 0.841 23 E CB 0.821 30.502 29.700 -0.031 0.000 1.109 23 E HN 0.477 nan 8.360 nan 0.000 0.394 24 I N 1.562 122.026 120.570 -0.176 0.000 3.017 24 I HA -0.031 4.139 4.170 0.001 0.000 0.310 24 I C 1.539 177.562 176.117 -0.158 0.000 1.220 24 I CA 0.803 61.974 61.300 -0.215 0.000 1.450 24 I CB -1.562 36.346 38.000 -0.153 0.000 1.317 24 I HN 0.928 nan 8.210 nan 0.000 0.570 25 G N 4.796 113.502 108.800 -0.157 0.000 2.258 25 G HA2 -0.326 3.634 3.960 0.001 0.000 0.274 25 G HA3 -0.326 3.634 3.960 0.001 0.000 0.274 25 G C 0.878 175.587 174.900 -0.318 0.000 1.021 25 G CA 0.608 45.559 45.100 -0.249 0.000 0.798 25 G HN 0.693 nan 8.290 nan 0.000 0.507 26 M N -0.456 118.949 119.600 -0.324 0.000 2.349 26 M HA 0.070 4.551 4.480 0.001 0.000 0.266 26 M C 0.647 176.456 176.300 -0.817 0.000 1.076 26 M CA 1.565 56.610 55.300 -0.425 0.000 1.126 26 M CB 0.202 32.630 32.600 -0.286 0.000 1.392 26 M HN 0.261 nan 8.290 nan 0.000 0.440 27 S N 0.126 115.279 115.700 -0.912 0.000 2.440 27 S HA 0.260 4.730 4.470 0.001 0.000 0.142 27 S C -2.121 171.866 174.600 -1.021 0.000 1.578 27 S CA -0.915 56.372 58.200 -1.521 0.000 1.260 27 S CB 0.779 63.346 63.200 -1.054 0.000 1.407 27 S HN 0.126 nan 8.310 nan 0.000 0.392 28 P HA -0.094 nan 4.420 nan 0.000 0.223 28 P C 0.911 178.238 177.300 0.044 0.000 1.144 28 P CA 0.910 63.880 63.100 -0.217 0.000 0.783 28 P CB -0.248 31.446 31.700 -0.010 0.000 0.771 29 W N 0.027 121.306 121.300 -0.034 0.000 2.488 29 W HA 0.138 4.799 4.660 0.001 0.000 0.304 29 W C 0.924 177.467 176.519 0.041 0.000 1.175 29 W CA -0.339 56.999 57.345 -0.010 0.000 1.365 29 W CB -1.917 27.521 29.460 -0.036 0.000 1.131 29 W HN -0.205 nan 8.180 nan 0.000 0.520 30 Q N 2.490 122.413 119.800 0.206 0.000 2.618 30 Q HA 0.104 4.444 4.340 0.001 0.000 0.344 30 Q C -0.795 175.330 176.000 0.208 0.000 1.073 30 Q CA 0.697 56.578 55.803 0.129 0.000 1.105 30 Q CB 0.345 29.031 28.738 -0.088 0.000 1.028 30 Q HN 0.187 nan 8.270 nan 0.000 0.397 31 V N 5.502 125.572 119.914 0.259 0.000 2.876 31 V HA 0.518 4.638 4.120 0.001 0.000 0.312 31 V C -0.322 175.972 176.094 0.332 0.000 1.085 31 V CA -0.989 61.467 62.300 0.261 0.000 0.945 31 V CB 1.805 33.755 31.823 0.212 0.000 1.017 31 V HN 0.968 nan 8.190 nan 0.000 0.428 32 M N 4.539 124.299 119.600 0.267 0.000 2.383 32 M HA 0.623 5.103 4.480 0.001 0.000 0.325 32 M C -1.950 174.456 176.300 0.177 0.000 1.092 32 M CA -0.573 54.885 55.300 0.264 0.000 0.961 32 M CB 1.850 34.503 32.600 0.087 0.000 1.672 32 M HN 0.646 nan 8.290 nan 0.000 0.438 33 L N 5.596 126.947 121.223 0.213 0.000 2.312 33 L HA 0.564 4.905 4.340 0.001 0.000 0.281 33 L C -1.392 175.650 176.870 0.287 0.000 1.070 33 L CA -0.402 54.556 54.840 0.196 0.000 0.805 33 L CB 1.174 43.327 42.059 0.157 0.000 1.174 33 L HN 0.811 nan 8.230 nan 0.000 0.434 34 F N 4.711 124.678 119.950 0.029 0.000 2.651 34 F HA 0.417 4.944 4.527 0.001 0.000 0.329 34 F C -0.109 175.698 175.800 0.011 0.000 1.186 34 F CA -0.975 57.035 58.000 0.017 0.000 1.046 34 F CB 0.786 39.784 39.000 -0.003 0.000 1.296 34 F HN 0.467 nan 8.300 nan 0.000 0.497 35 R N 2.178 122.437 120.500 -0.403 0.000 3.393 35 R HA 0.039 4.379 4.340 0.001 0.000 0.268 35 R C -0.117 175.886 176.300 -0.494 0.000 0.986 35 R CA 0.657 56.537 56.100 -0.367 0.000 1.158 35 R CB 0.024 30.145 30.300 -0.298 0.000 1.076 35 R HN 0.796 nan 8.270 nan 0.000 0.495 36 S N 1.244 116.864 115.700 -0.134 0.000 2.498 36 S HA 0.136 4.607 4.470 0.001 0.000 0.281 36 S C -2.137 172.405 174.600 -0.097 0.000 1.265 36 S CA -1.330 56.806 58.200 -0.107 0.000 1.071 36 S CB 0.435 63.594 63.200 -0.068 0.000 0.894 36 S HN 0.277 nan 8.310 nan 0.000 0.491 37 P HA 0.069 nan 4.420 nan 0.000 0.270 37 P C -0.532 176.657 177.300 -0.185 0.000 1.242 37 P CA -0.226 62.810 63.100 -0.107 0.000 0.768 37 P CB 0.100 31.752 31.700 -0.081 0.000 0.820 38 Q N 3.514 123.190 119.800 -0.207 0.000 2.597 38 Q HA -0.118 4.223 4.340 0.001 0.000 0.291 38 Q C 0.014 175.736 176.000 -0.463 0.000 1.304 38 Q CA 0.714 56.287 55.803 -0.383 0.000 1.015 38 Q CB -0.254 28.397 28.738 -0.144 0.000 1.354 38 Q HN 0.555 nan 8.270 nan 0.000 0.477 39 E N 3.021 122.805 120.200 -0.693 0.000 2.456 39 E HA 0.416 4.767 4.350 0.001 0.000 0.276 39 E C -1.527 174.841 176.600 -0.386 0.000 0.981 39 E CA -1.196 54.979 56.400 -0.376 0.000 0.814 39 E CB 0.728 30.354 29.700 -0.122 0.000 1.382 39 E HN 0.439 nan 8.360 nan 0.000 0.459 40 L N 1.507 122.796 121.223 0.109 0.000 2.350 40 L HA 0.250 4.591 4.340 0.001 0.000 0.275 40 L C 0.097 177.048 176.870 0.136 0.000 1.099 40 L CA -0.348 54.661 54.840 0.283 0.000 0.808 40 L CB 0.967 43.199 42.059 0.288 0.000 1.149 40 L HN 0.750 nan 8.230 nan 0.000 0.442 41 L N 2.639 123.948 121.223 0.142 0.000 2.547 41 L HA 0.560 4.901 4.340 0.001 0.000 0.218 41 L C 0.370 177.319 176.870 0.132 0.000 1.048 41 L CA 0.057 54.958 54.840 0.101 0.000 0.859 41 L CB -0.350 41.737 42.059 0.046 0.000 1.128 41 L HN 0.655 nan 8.230 nan 0.000 0.483 42 c N -1.265 117.433 118.600 0.163 0.000 3.263 42 c HA 0.798 5.368 4.570 0.001 0.000 0.369 42 c C 0.235 174.464 174.090 0.232 0.000 1.634 42 c CA -0.574 55.856 56.329 0.170 0.000 1.143 42 c CB 0.981 43.546 42.510 0.092 0.000 1.910 42 c HN 0.543 nan 8.230 nan 0.000 0.425 43 G N -0.322 108.602 108.800 0.207 0.000 2.473 43 G HA2 0.885 4.845 3.960 0.001 0.000 0.321 43 G HA3 0.885 4.845 3.960 0.001 0.000 0.321 43 G C -1.075 173.937 174.900 0.188 0.000 1.200 43 G CA 0.305 45.543 45.100 0.229 0.000 0.963 43 G HN 1.462 nan 8.290 nan 0.000 0.483 44 A N -0.050 122.893 122.820 0.204 0.000 2.569 44 A HA 0.900 5.221 4.320 0.001 0.000 0.290 44 A C -0.291 177.423 177.584 0.218 0.000 1.136 44 A CA -0.168 51.987 52.037 0.197 0.000 0.710 44 A CB 1.677 20.788 19.000 0.185 0.000 1.303 44 A HN 1.967 nan 8.150 nan 0.000 0.413 45 S N 0.859 116.693 115.700 0.223 0.000 2.594 45 S HA 0.588 5.058 4.470 0.001 0.000 0.296 45 S C -0.526 174.211 174.600 0.228 0.000 1.124 45 S CA -0.701 57.650 58.200 0.252 0.000 1.011 45 S CB 1.225 64.571 63.200 0.244 0.000 1.016 45 S HN 1.939 nan 8.310 nan 0.000 0.485 46 L N 4.070 125.436 121.223 0.238 0.000 2.305 46 L HA 0.561 4.902 4.340 0.001 0.000 0.281 46 L C 0.514 177.492 176.870 0.181 0.000 1.085 46 L CA -0.544 54.427 54.840 0.218 0.000 0.813 46 L CB -0.147 42.044 42.059 0.219 0.000 1.157 46 L HN 0.945 nan 8.230 nan 0.000 0.436 47 I N 1.064 121.747 120.570 0.189 0.000 3.928 47 I HA 0.402 4.572 4.170 0.001 0.000 0.335 47 I C 0.096 176.308 176.117 0.158 0.000 1.325 47 I CA 0.275 61.653 61.300 0.130 0.000 1.107 47 I CB -0.025 38.044 38.000 0.116 0.000 1.014 47 I HN 0.813 nan 8.210 nan 0.000 0.400 48 S N 0.096 115.942 115.700 0.244 0.000 2.710 48 S HA -0.007 4.463 4.470 0.001 0.000 0.274 48 S C 0.247 175.086 174.600 0.399 0.000 1.029 48 S CA -0.192 58.214 58.200 0.344 0.000 0.864 48 S CB 0.311 63.679 63.200 0.280 0.000 1.103 48 S HN 0.410 nan 8.310 nan 0.000 0.460 49 D N 0.359 121.014 120.400 0.425 0.000 2.401 49 D HA -0.210 4.430 4.640 0.001 0.000 0.217 49 D C 1.056 177.418 176.300 0.105 0.000 0.978 49 D CA 1.208 55.278 54.000 0.117 0.000 0.951 49 D CB -0.057 40.578 40.800 -0.275 0.000 0.879 49 D HN 0.575 nan 8.370 nan 0.000 0.497 50 R N -1.984 118.622 120.500 0.176 0.000 2.716 50 R HA 0.130 4.471 4.340 0.001 0.000 0.186 50 R C -0.110 176.187 176.300 -0.004 0.000 0.830 50 R CA -0.328 55.810 56.100 0.063 0.000 1.059 50 R CB 0.417 30.715 30.300 -0.004 0.000 1.531 50 R HN 0.014 nan 8.270 nan 0.000 0.633 51 W N 1.418 122.781 121.300 0.106 0.000 2.381 51 W HA 0.450 5.110 4.660 0.001 0.000 0.329 51 W C -0.275 176.319 176.519 0.125 0.000 1.157 51 W CA -0.299 57.113 57.345 0.113 0.000 1.240 51 W CB 1.143 30.653 29.460 0.083 0.000 1.199 51 W HN -0.294 nan 8.180 nan 0.000 0.579 52 V N 4.115 124.223 119.914 0.323 0.000 2.680 52 V HA 0.385 4.506 4.120 0.001 0.000 0.309 52 V C -0.961 175.300 176.094 0.279 0.000 1.052 52 V CA -1.200 61.256 62.300 0.261 0.000 0.908 52 V CB 1.727 33.663 31.823 0.189 0.000 1.001 52 V HN 0.210 nan 8.190 nan 0.000 0.431 53 L N 3.677 125.049 121.223 0.248 0.000 2.262 53 L HA 0.718 5.058 4.340 0.001 0.000 0.288 53 L C 0.144 177.142 176.870 0.214 0.000 1.035 53 L CA 0.874 55.860 54.840 0.242 0.000 0.820 53 L CB 1.101 43.293 42.059 0.222 0.000 1.204 53 L HN 0.934 nan 8.230 nan 0.000 0.424 54 T N 3.066 117.740 114.554 0.200 0.000 2.858 54 T HA 0.900 5.251 4.350 0.001 0.000 0.285 54 T C -0.555 174.222 174.700 0.128 0.000 1.052 54 T CA -0.066 62.124 62.100 0.150 0.000 1.009 54 T CB 1.422 70.359 68.868 0.115 0.000 1.241 54 T HN 0.703 nan 8.240 nan 0.000 0.542 55 A N 0.424 123.282 122.820 0.063 0.000 2.264 55 A HA 0.797 5.118 4.320 0.001 0.000 0.304 55 A C 1.302 178.839 177.584 -0.080 0.000 1.100 55 A CA 0.108 52.167 52.037 0.037 0.000 0.839 55 A CB 0.354 19.415 19.000 0.101 0.000 1.121 55 A HN 1.136 nan 8.150 nan 0.000 0.496 56 A N -0.111 122.610 122.820 -0.166 0.000 1.878 56 A HA -0.002 4.318 4.320 0.001 0.000 0.213 56 A C 1.728 179.191 177.584 -0.201 0.000 1.192 56 A CA 1.271 53.099 52.037 -0.349 0.000 0.619 56 A CB -1.151 17.192 19.000 -1.095 0.000 0.837 56 A HN 1.138 nan 8.150 nan 0.000 0.446 57 H N -1.209 117.825 119.070 -0.061 0.000 2.554 57 H HA -0.156 4.401 4.556 0.001 0.000 0.292 57 H C 1.409 176.797 175.328 0.101 0.000 1.066 57 H CA 1.329 57.475 56.048 0.163 0.000 1.206 57 H CB -0.533 29.364 29.762 0.225 0.000 1.351 57 H HN 0.404 nan 8.280 nan 0.000 0.598 58 c N 0.413 118.828 118.600 -0.310 0.000 2.551 58 c HA 0.248 4.819 4.570 0.001 0.000 0.277 58 c C 0.992 175.048 174.090 -0.057 0.000 1.349 58 c CA -0.392 55.803 56.329 -0.222 0.000 1.750 58 c CB -0.383 41.985 42.510 -0.237 0.000 2.058 58 c HN 0.297 nan 8.230 nan 0.000 0.518 59 L N 0.140 121.339 121.223 -0.041 0.000 2.304 59 L HA 0.524 4.864 4.340 0.001 0.000 0.268 59 L C 0.429 177.308 176.870 0.015 0.000 1.010 59 L CA 0.096 54.929 54.840 -0.010 0.000 0.813 59 L CB 0.712 42.763 42.059 -0.013 0.000 1.315 59 L HN 0.005 nan 8.230 nan 0.000 0.445 60 T N -4.017 110.520 114.554 -0.029 0.000 2.888 60 T HA 0.318 4.668 4.350 0.001 0.000 0.284 60 T C 0.720 175.397 174.700 -0.038 0.000 1.017 60 T CA -0.801 61.277 62.100 -0.037 0.000 1.022 60 T CB 1.421 70.266 68.868 -0.038 0.000 1.013 60 T HN 0.682 nan 8.240 nan 0.000 0.465 61 E N 1.814 121.983 120.200 -0.051 0.000 2.315 61 E HA -0.365 3.986 4.350 0.001 0.000 0.215 61 E C 1.396 177.973 176.600 -0.038 0.000 1.069 61 E CA 1.675 58.042 56.400 -0.054 0.000 0.859 61 E CB -0.482 29.169 29.700 -0.082 0.000 0.743 61 E HN 0.572 nan 8.360 nan 0.000 0.469 62 N N 1.373 120.050 118.700 -0.037 0.000 2.039 62 N HA -0.133 4.607 4.740 0.001 0.000 0.193 62 N C 1.507 177.001 175.510 -0.026 0.000 1.044 62 N CA 1.448 54.479 53.050 -0.031 0.000 0.847 62 N CB -0.463 38.005 38.487 -0.032 0.000 1.030 62 N HN 0.183 nan 8.380 nan 0.000 0.422 63 D N 0.734 121.116 120.400 -0.030 0.000 2.218 63 D HA 0.003 4.644 4.640 0.001 0.000 0.204 63 D C 0.796 177.076 176.300 -0.034 0.000 0.976 63 D CA 0.551 54.530 54.000 -0.035 0.000 0.853 63 D CB 0.136 40.915 40.800 -0.036 0.000 0.939 63 D HN 0.208 nan 8.370 nan 0.000 0.481 64 L N 0.060 121.274 121.223 -0.015 0.000 2.358 64 L HA 0.419 4.759 4.340 0.001 0.000 0.268 64 L C -0.551 176.343 176.870 0.041 0.000 1.032 64 L CA -0.934 53.912 54.840 0.010 0.000 0.805 64 L CB 1.711 43.780 42.059 0.017 0.000 1.253 64 L HN -0.121 nan 8.230 nan 0.000 0.452 65 L N 1.234 122.516 121.223 0.098 0.000 2.422 65 L HA 0.632 4.972 4.340 0.001 0.000 0.264 65 L C -1.074 175.891 176.870 0.157 0.000 0.984 65 L CA -0.407 54.523 54.840 0.150 0.000 0.819 65 L CB 2.212 44.448 42.059 0.295 0.000 1.330 65 L HN 0.169 nan 8.230 nan 0.000 0.410 66 V N 4.866 124.845 119.914 0.108 0.000 2.531 66 V HA 0.654 4.774 4.120 0.001 0.000 0.301 66 V C -0.761 175.370 176.094 0.062 0.000 1.034 66 V CA -0.642 61.715 62.300 0.094 0.000 0.865 66 V CB 1.922 33.794 31.823 0.082 0.000 0.995 66 V HN 0.810 nan 8.190 nan 0.000 0.424 67 R N 4.656 125.179 120.500 0.038 0.000 2.435 67 R HA 0.717 5.057 4.340 0.001 0.000 0.308 67 R C -1.657 174.644 176.300 0.003 0.000 0.975 67 R CA -0.681 55.408 56.100 -0.018 0.000 0.867 67 R CB 1.339 31.564 30.300 -0.125 0.000 1.171 67 R HN 0.469 nan 8.270 nan 0.000 0.470 68 I N 2.045 122.636 120.570 0.035 0.000 2.385 68 I HA 0.498 4.669 4.170 0.001 0.000 0.294 68 I C 1.088 177.232 176.117 0.045 0.000 0.988 68 I CA -0.067 61.278 61.300 0.075 0.000 1.265 68 I CB 1.800 39.870 38.000 0.116 0.000 1.388 68 I HN 0.952 nan 8.210 nan 0.000 0.480 69 G N 3.328 112.175 108.800 0.079 0.000 2.164 69 G HA2 -0.190 3.771 3.960 0.001 0.000 0.212 69 G HA3 -0.190 3.771 3.960 0.001 0.000 0.212 69 G C 0.129 175.049 174.900 0.034 0.000 1.031 69 G CA -0.555 44.591 45.100 0.077 0.000 0.730 69 G HN 0.550 nan 8.290 nan 0.000 0.501 70 K N -1.737 118.706 120.400 0.072 0.000 2.209 70 K HA 0.719 5.039 4.320 0.001 0.000 0.238 70 K C 0.759 177.528 176.600 0.282 0.000 1.028 70 K CA -0.361 55.940 56.287 0.022 0.000 0.935 70 K CB 1.125 33.446 32.500 -0.297 0.000 1.162 70 K HN 0.326 nan 8.250 nan 0.000 0.485 71 H N -1.144 117.988 119.070 0.104 0.000 2.725 71 H HA 0.040 4.597 4.556 0.001 0.000 0.129 71 H C -0.447 174.987 175.328 0.177 0.000 1.173 71 H CA 0.416 56.590 56.048 0.210 0.000 1.137 71 H CB -0.173 29.635 29.762 0.076 0.000 0.808 71 H HN 0.524 nan 8.280 nan 0.000 0.250 72 S N 2.204 117.930 115.700 0.042 0.000 2.563 72 S HA -0.036 4.435 4.470 0.001 0.000 0.294 72 S C 1.412 175.847 174.600 -0.276 0.000 1.279 72 S CA 0.136 58.280 58.200 -0.093 0.000 1.069 72 S CB 0.934 64.080 63.200 -0.090 0.000 0.828 72 S HN 0.564 nan 8.310 nan 0.000 0.497 73 R N 2.339 122.701 120.500 -0.229 0.000 2.075 73 R HA -0.086 4.254 4.340 0.001 0.000 0.232 73 R C 1.662 177.761 176.300 -0.335 0.000 1.126 73 R CA 2.053 57.886 56.100 -0.445 0.000 0.963 73 R CB -0.902 29.373 30.300 -0.041 0.000 0.858 73 R HN 0.907 nan 8.270 nan 0.000 0.435 74 T N 0.617 115.068 114.554 -0.171 0.000 2.739 74 T HA 0.051 4.401 4.350 0.001 0.000 0.246 74 T C 0.770 175.417 174.700 -0.087 0.000 1.058 74 T CA 0.269 62.312 62.100 -0.095 0.000 1.184 74 T CB -0.261 68.583 68.868 -0.039 0.000 0.887 74 T HN 0.258 nan 8.240 nan 0.000 0.408 75 R N 0.627 121.083 120.500 -0.072 0.000 2.827 75 R HA 0.266 4.606 4.340 0.001 0.000 0.269 75 R C 0.713 176.978 176.300 -0.058 0.000 1.048 75 R CA -0.261 55.817 56.100 -0.038 0.000 1.173 75 R CB 0.292 30.568 30.300 -0.040 0.000 1.070 75 R HN 0.444 nan 8.270 nan 0.000 0.498 76 Y N 0.637 120.863 120.300 -0.122 0.000 2.732 76 Y HA 0.153 4.703 4.550 0.000 0.000 0.208 76 Y C 1.933 177.757 175.900 -0.126 0.000 0.957 76 Y CA 0.514 58.525 58.100 -0.149 0.000 1.169 76 Y CB 0.091 38.476 38.460 -0.125 0.000 1.045 76 Y HN 0.449 nan 8.280 nan 0.000 0.467 77 R N -0.493 119.738 120.500 -0.448 0.000 3.007 77 R HA 0.221 4.562 4.340 0.001 0.000 0.162 77 R C 1.062 177.251 176.300 -0.186 0.000 1.083 77 R CA 0.471 56.445 56.100 -0.210 0.000 1.093 77 R CB -0.145 30.146 30.300 -0.015 0.000 1.305 77 R HN 0.541 nan 8.270 nan 0.000 0.511 78 N N 0.839 119.432 118.700 -0.179 0.000 2.236 78 N HA 0.104 4.844 4.740 0.001 0.000 0.196 78 N C 1.350 176.730 175.510 -0.217 0.000 1.114 78 N CA 0.077 53.041 53.050 -0.143 0.000 0.859 78 N CB 0.768 39.207 38.487 -0.080 0.000 0.982 78 N HN 0.325 nan 8.380 nan 0.000 0.493 79 I N 0.285 120.657 120.570 -0.330 0.000 3.325 79 I HA 0.078 4.248 4.170 0.001 0.000 0.237 79 I C 0.470 176.425 176.117 -0.270 0.000 1.068 79 I CA 0.037 61.086 61.300 -0.419 0.000 1.511 79 I CB -0.177 37.349 38.000 -0.790 0.000 1.409 79 I HN -0.054 nan 8.210 nan 0.000 0.464 80 E N 2.977 122.994 120.200 -0.306 0.000 2.534 80 E HA -0.046 4.305 4.350 0.001 0.000 0.264 80 E C -1.093 175.401 176.600 -0.177 0.000 0.981 80 E CA 0.248 56.499 56.400 -0.248 0.000 0.948 80 E CB 0.216 29.694 29.700 -0.371 0.000 0.934 80 E HN 0.452 nan 8.360 nan 0.000 0.459 81 K N 3.770 124.126 120.400 -0.074 0.000 2.471 81 K HA 0.430 4.750 4.320 0.001 0.000 0.252 81 K C -0.949 175.664 176.600 0.021 0.000 0.938 81 K CA -0.519 55.767 56.287 -0.002 0.000 0.796 81 K CB 1.613 34.131 32.500 0.030 0.000 1.161 81 K HN 0.457 nan 8.250 nan 0.000 0.425 82 I N 2.573 123.172 120.570 0.047 0.000 2.321 82 I HA 0.216 4.386 4.170 0.001 0.000 0.291 82 I C -0.340 175.805 176.117 0.047 0.000 0.998 82 I CA -0.039 61.291 61.300 0.051 0.000 1.227 82 I CB 1.454 39.502 38.000 0.081 0.000 1.368 82 I HN 0.610 nan 8.210 nan 0.000 0.466 83 S N 6.892 122.620 115.700 0.045 0.000 2.634 83 S HA 0.763 5.234 4.470 0.001 0.000 0.296 83 S C -0.514 174.104 174.600 0.031 0.000 1.104 83 S CA -1.091 57.130 58.200 0.034 0.000 0.920 83 S CB 1.984 65.203 63.200 0.032 0.000 1.111 83 S HN 0.534 nan 8.310 nan 0.000 0.493 84 M N 1.369 120.976 119.600 0.011 0.000 2.364 84 M HA 0.567 5.047 4.480 0.001 0.000 0.334 84 M C -1.228 175.057 176.300 -0.025 0.000 1.107 84 M CA -0.776 54.523 55.300 -0.001 0.000 0.988 84 M CB 0.547 33.142 32.600 -0.007 0.000 1.673 84 M HN 0.434 nan 8.290 nan 0.000 0.441 85 L N 1.524 122.730 121.223 -0.029 0.000 2.436 85 L HA 0.308 4.648 4.340 0.001 0.000 0.265 85 L C 1.120 177.942 176.870 -0.081 0.000 1.168 85 L CA -0.133 54.671 54.840 -0.061 0.000 0.815 85 L CB 0.527 42.553 42.059 -0.055 0.000 1.109 85 L HN 0.898 nan 8.230 nan 0.000 0.462 86 E N 0.511 120.641 120.200 -0.118 0.000 2.332 86 E HA 0.186 4.537 4.350 0.001 0.000 0.202 86 E C -0.107 176.396 176.600 -0.162 0.000 0.877 86 E CA 0.302 56.628 56.400 -0.123 0.000 0.979 86 E CB 0.947 30.571 29.700 -0.126 0.000 0.969 86 E HN 0.420 nan 8.360 nan 0.000 0.495 87 K N 0.218 120.489 120.400 -0.215 0.000 2.675 87 K HA 0.321 4.641 4.320 0.001 0.000 0.280 87 K C -1.684 174.651 176.600 -0.441 0.000 0.993 87 K CA -0.416 55.653 56.287 -0.362 0.000 0.863 87 K CB 1.415 33.614 32.500 -0.500 0.000 1.438 87 K HN -0.057 nan 8.250 nan 0.000 0.389 88 I N 2.005 122.248 120.570 -0.544 0.000 2.562 88 I HA 0.401 4.572 4.170 0.001 0.000 0.301 88 I C -1.104 174.659 176.117 -0.590 0.000 1.003 88 I CA -0.857 60.241 61.300 -0.337 0.000 1.127 88 I CB 1.226 39.138 38.000 -0.147 0.000 1.304 88 I HN 0.420 nan 8.210 nan 0.000 0.446 89 Y N 5.673 126.105 120.300 0.220 0.000 2.594 89 Y HA 0.423 4.973 4.550 0.001 0.000 0.338 89 Y C 0.032 176.185 175.900 0.422 0.000 1.019 89 Y CA -0.909 57.379 58.100 0.313 0.000 1.306 89 Y CB 0.443 39.143 38.460 0.400 0.000 1.094 89 Y HN 0.209 nan 8.280 nan 0.000 0.534 90 I N 1.776 122.583 120.570 0.395 0.000 3.060 90 I HA -0.017 4.153 4.170 0.001 0.000 0.285 90 I C 0.972 177.417 176.117 0.547 0.000 1.190 90 I CA -0.130 61.395 61.300 0.374 0.000 1.363 90 I CB 0.461 38.603 38.000 0.237 0.000 1.396 90 I HN 0.636 nan 8.210 nan 0.000 0.607 91 H N 5.605 124.801 119.070 0.211 0.000 2.690 91 H HA 0.095 4.651 4.556 0.001 0.000 0.314 91 H C -1.643 173.725 175.328 0.067 0.000 1.069 91 H CA -1.421 54.545 56.048 -0.136 0.000 1.436 91 H CB 1.740 31.103 29.762 -0.666 0.000 1.462 91 H HN 0.259 nan 8.280 nan 0.000 0.511 92 P HA -0.248 nan 4.420 nan 0.000 0.212 92 P C 1.002 178.228 177.300 -0.124 0.000 1.174 92 P CA 1.350 64.391 63.100 -0.098 0.000 0.934 92 P CB 0.182 31.803 31.700 -0.133 0.000 0.791 93 R N -1.324 119.011 120.500 -0.275 0.000 2.362 93 R HA -0.025 4.316 4.340 0.001 0.000 0.204 93 R C 0.606 176.976 176.300 0.115 0.000 1.088 93 R CA -0.300 55.774 56.100 -0.043 0.000 1.121 93 R CB -2.039 28.246 30.300 -0.025 0.000 0.954 93 R HN 0.363 nan 8.270 nan 0.000 0.478 94 Y N 1.994 122.339 120.300 0.074 0.000 2.810 94 Y HA -0.105 4.445 4.550 0.001 0.000 0.332 94 Y C 0.146 176.071 175.900 0.042 0.000 1.243 94 Y CA -0.443 57.721 58.100 0.106 0.000 1.537 94 Y CB 0.164 38.722 38.460 0.164 0.000 1.265 94 Y HN -0.092 nan 8.280 nan 0.000 0.572 95 N N 7.906 126.416 118.700 -0.317 0.000 2.918 95 N HA 0.082 4.823 4.740 0.001 0.000 0.270 95 N C -0.339 174.880 175.510 -0.485 0.000 1.536 95 N CA -0.671 52.117 53.050 -0.437 0.000 0.877 95 N CB -0.263 38.083 38.487 -0.234 0.000 1.190 95 N HN 0.764 nan 8.380 nan 0.000 0.492 96 W N 2.112 123.033 121.300 -0.632 0.000 3.422 96 W HA 0.177 4.837 4.660 0.001 0.000 0.337 96 W C 0.655 177.024 176.519 -0.249 0.000 1.234 96 W CA -0.483 56.592 57.345 -0.450 0.000 1.686 96 W CB -0.477 28.722 29.460 -0.435 0.000 0.964 96 W HN 0.368 nan 8.180 nan 0.000 0.776 97 E N 2.491 122.511 120.200 -0.299 0.000 2.786 97 E HA -0.387 3.964 4.350 0.001 0.000 0.237 97 E C 1.387 177.823 176.600 -0.273 0.000 0.950 97 E CA 3.285 59.537 56.400 -0.246 0.000 1.380 97 E CB -0.712 28.845 29.700 -0.238 0.000 1.351 97 E HN 0.521 nan 8.360 nan 0.000 0.484 98 N N -1.215 117.299 118.700 -0.310 0.000 2.036 98 N HA 0.039 4.780 4.740 0.001 0.000 0.228 98 N C 0.506 175.730 175.510 -0.476 0.000 1.368 98 N CA 0.421 53.199 53.050 -0.455 0.000 0.846 98 N CB 0.732 38.993 38.487 -0.377 0.000 1.145 98 N HN 0.267 nan 8.380 nan 0.000 0.502 99 L N 0.497 121.560 121.223 -0.266 0.000 4.479 99 L HA -0.136 4.204 4.340 0.001 0.000 0.394 99 L C -0.686 176.216 176.870 0.054 0.000 0.976 99 L CA 0.076 54.858 54.840 -0.097 0.000 1.413 99 L CB -1.818 40.099 42.059 -0.238 0.000 1.975 99 L HN 0.254 nan 8.230 nan 0.000 0.570 100 D N 1.661 122.064 120.400 0.004 0.000 2.506 100 D HA 0.123 4.763 4.640 0.001 0.000 0.234 100 D C 0.814 177.182 176.300 0.113 0.000 1.143 100 D CA 0.537 54.572 54.000 0.059 0.000 0.871 100 D CB 0.417 41.225 40.800 0.013 0.000 1.190 100 D HN 0.284 nan 8.370 nan 0.000 0.459 101 R N 1.533 122.068 120.500 0.059 0.000 3.301 101 R HA -0.226 4.114 4.340 0.001 0.000 0.249 101 R C -0.180 176.138 176.300 0.029 0.000 0.964 101 R CA 0.470 56.514 56.100 -0.092 0.000 0.653 101 R CB -1.536 28.563 30.300 -0.334 0.000 1.043 101 R HN 0.391 nan 8.270 nan 0.000 0.454 102 D N 1.564 122.060 120.400 0.159 0.000 2.826 102 D HA 0.088 4.729 4.640 0.001 0.000 0.229 102 D C 0.174 176.515 176.300 0.067 0.000 1.091 102 D CA 0.232 54.361 54.000 0.215 0.000 1.061 102 D CB -0.214 40.775 40.800 0.315 0.000 1.155 102 D HN 0.553 nan 8.370 nan 0.000 0.450 103 I N -0.711 119.835 120.570 -0.040 0.000 2.647 103 I HA 0.678 4.848 4.170 0.001 0.000 0.295 103 I C -1.591 174.602 176.117 0.128 0.000 1.078 103 I CA -0.737 60.588 61.300 0.042 0.000 1.048 103 I CB 1.992 40.062 38.000 0.116 0.000 1.239 103 I HN 0.042 nan 8.210 nan 0.000 0.421 104 A N 7.112 130.077 122.820 0.243 0.000 2.469 104 A HA 0.850 5.170 4.320 0.001 0.000 0.299 104 A C -1.536 176.301 177.584 0.421 0.000 1.098 104 A CA -0.693 51.558 52.037 0.357 0.000 0.737 104 A CB 1.664 20.756 19.000 0.154 0.000 1.312 104 A HN 0.745 nan 8.150 nan 0.000 0.414 105 L N -0.028 121.489 121.223 0.489 0.000 2.260 105 L HA 0.873 5.214 4.340 0.001 0.000 0.265 105 L C -0.719 176.411 176.870 0.434 0.000 1.015 105 L CA -0.902 54.228 54.840 0.484 0.000 0.826 105 L CB 1.938 44.339 42.059 0.571 0.000 1.373 105 L HN 0.848 nan 8.230 nan 0.000 0.450 106 M N 1.010 120.847 119.600 0.396 0.000 2.342 106 M HA 0.249 4.729 4.480 0.001 0.000 0.276 106 M C -1.411 174.889 176.300 -0.000 0.000 1.054 106 M CA -0.540 54.854 55.300 0.156 0.000 0.930 106 M CB 1.733 34.378 32.600 0.074 0.000 1.929 106 M HN 0.328 nan 8.290 nan 0.000 0.492 107 K N 3.934 124.179 120.400 -0.258 0.000 2.263 107 K HA 0.709 5.029 4.320 0.001 0.000 0.272 107 K C -1.013 175.388 176.600 -0.331 0.000 1.033 107 K CA -0.629 55.251 56.287 -0.677 0.000 0.884 107 K CB 1.098 32.845 32.500 -1.256 0.000 1.107 107 K HN 0.800 nan 8.250 nan 0.000 0.460 108 L N 3.472 124.555 121.223 -0.234 0.000 2.503 108 L HA -0.079 4.262 4.340 0.001 0.000 0.287 108 L C 1.910 178.700 176.870 -0.135 0.000 1.252 108 L CA 0.148 54.916 54.840 -0.119 0.000 0.835 108 L CB 0.202 42.228 42.059 -0.055 0.000 1.099 108 L HN 0.871 nan 8.230 nan 0.000 0.516 109 K N 1.246 121.598 120.400 -0.081 0.000 1.985 109 K HA -0.137 4.183 4.320 0.001 0.000 0.210 109 K C -0.002 176.558 176.600 -0.065 0.000 1.047 109 K CA 1.603 57.847 56.287 -0.071 0.000 0.932 109 K CB 0.219 32.691 32.500 -0.047 0.000 0.716 109 K HN 0.629 nan 8.250 nan 0.000 0.439 110 K N -0.023 120.349 120.400 -0.047 0.000 2.508 110 K HA 0.396 4.717 4.320 0.001 0.000 0.260 110 K C -2.856 173.725 176.600 -0.031 0.000 0.949 110 K CA -2.271 53.994 56.287 -0.037 0.000 0.834 110 K CB 1.420 33.904 32.500 -0.026 0.000 1.365 110 K HN -0.223 nan 8.250 nan 0.000 0.437 111 P HA -0.082 nan 4.420 nan 0.000 0.263 111 P C -0.345 176.930 177.300 -0.042 0.000 1.175 111 P CA -0.460 62.614 63.100 -0.044 0.000 0.761 111 P CB 0.298 31.956 31.700 -0.070 0.000 0.794 112 V N 0.217 120.118 119.914 -0.022 0.000 2.383 112 V HA 0.659 4.779 4.120 0.001 0.000 0.275 112 V C 0.390 176.439 176.094 -0.075 0.000 1.036 112 V CA -1.354 60.960 62.300 0.023 0.000 0.889 112 V CB 0.398 32.306 31.823 0.142 0.000 0.985 112 V HN 0.682 nan 8.190 nan 0.000 0.459 113 A N 5.384 128.181 122.820 -0.040 0.000 2.561 113 A HA 0.503 4.824 4.320 0.001 0.000 0.234 113 A C -0.150 177.523 177.584 0.148 0.000 1.055 113 A CA 0.156 52.160 52.037 -0.056 0.000 0.756 113 A CB -0.303 18.712 19.000 0.025 0.000 0.986 113 A HN 0.739 nan 8.150 nan 0.000 0.505 114 F N 0.771 120.734 119.950 0.022 0.000 2.380 114 F HA 0.669 5.196 4.527 0.000 0.000 0.321 114 F C 1.088 176.935 175.800 0.079 0.000 1.103 114 F CA -0.409 57.606 58.000 0.026 0.000 1.067 114 F CB 1.501 40.467 39.000 -0.056 0.000 1.265 114 F HN 0.836 nan 8.300 nan 0.000 0.517 115 S N -0.789 115.104 115.700 0.322 0.000 2.611 115 S HA 0.220 4.690 4.470 0.001 0.000 0.270 115 S C -0.226 174.438 174.600 0.108 0.000 1.131 115 S CA -0.892 57.443 58.200 0.225 0.000 0.826 115 S CB 1.092 64.451 63.200 0.265 0.000 1.095 115 S HN 0.373 nan 8.310 nan 0.000 0.461 116 D N 0.309 120.681 120.400 -0.047 0.000 2.276 116 D HA -0.138 4.502 4.640 0.001 0.000 0.200 116 D C 0.974 176.863 176.300 -0.685 0.000 1.004 116 D CA 2.289 56.033 54.000 -0.425 0.000 0.898 116 D CB -0.355 40.051 40.800 -0.656 0.000 0.906 116 D HN 0.676 nan 8.370 nan 0.000 0.457 117 Y N -0.862 119.445 120.300 0.012 0.000 2.524 117 Y HA 0.304 4.853 4.550 -0.000 0.000 0.270 117 Y C 0.993 176.901 175.900 0.012 0.000 1.094 117 Y CA -0.140 57.950 58.100 -0.016 0.000 1.276 117 Y CB 0.506 38.950 38.460 -0.027 0.000 1.130 117 Y HN -0.144 nan 8.280 nan 0.000 0.536 118 I N 0.930 121.612 120.570 0.186 0.000 2.354 118 I HA 0.348 4.518 4.170 0.001 0.000 0.286 118 I C -1.127 174.999 176.117 0.014 0.000 1.007 118 I CA -0.321 61.072 61.300 0.154 0.000 1.167 118 I CB 0.939 39.085 38.000 0.244 0.000 1.320 118 I HN 0.128 nan 8.210 nan 0.000 0.458 119 H N 6.771 125.740 119.070 -0.168 0.000 3.086 119 H HA 0.410 4.967 4.556 0.001 0.000 0.353 119 H C -2.836 172.374 175.328 -0.197 0.000 1.134 119 H CA -1.042 54.770 56.048 -0.394 0.000 1.248 119 H CB 3.139 32.819 29.762 -0.136 0.000 1.878 119 H HN 0.272 nan 8.280 nan 0.000 0.527 120 P HA 0.146 nan 4.420 nan 0.000 0.278 120 P C -0.878 176.373 177.300 -0.081 0.000 1.258 120 P CA -0.478 62.536 63.100 -0.142 0.000 0.811 120 P CB 1.401 32.989 31.700 -0.186 0.000 1.063 121 V N 1.204 120.989 119.914 -0.216 0.000 2.834 121 V HA 0.266 4.386 4.120 0.001 0.000 0.313 121 V C -0.349 175.540 176.094 -0.340 0.000 1.060 121 V CA -0.675 61.282 62.300 -0.572 0.000 0.989 121 V CB 1.493 32.787 31.823 -0.882 0.000 1.041 121 V HN 0.628 nan 8.190 nan 0.000 0.459 122 C N 5.720 124.739 119.300 -0.468 0.000 2.585 122 C HA 0.368 4.829 4.460 0.001 0.000 0.406 122 C C 0.331 175.270 174.990 -0.084 0.000 1.312 122 C CA -0.657 58.121 59.018 -0.400 0.000 1.924 122 C CB -0.708 26.342 27.740 -1.150 0.000 2.578 122 C HN 0.713 nan 8.230 nan 0.000 0.580 123 L N 6.798 128.072 121.223 0.084 0.000 2.326 123 L HA 0.309 4.649 4.340 0.001 0.000 0.278 123 L C -1.767 175.315 176.870 0.354 0.000 1.092 123 L CA -1.376 53.582 54.840 0.197 0.000 0.810 123 L CB 1.233 43.368 42.059 0.126 0.000 1.153 123 L HN 0.442 nan 8.230 nan 0.000 0.439 124 P HA -0.001 nan 4.420 nan 0.000 0.264 124 P C -1.502 175.878 177.300 0.133 0.000 1.183 124 P CA -0.088 63.119 63.100 0.178 0.000 0.763 124 P CB 0.203 32.012 31.700 0.181 0.000 0.807 125 D N 0.678 121.010 120.400 -0.114 0.000 2.198 125 D HA 0.318 4.959 4.640 0.001 0.000 0.247 125 D C 1.274 177.408 176.300 -0.278 0.000 1.010 125 D CA -0.990 52.982 54.000 -0.047 0.000 0.880 125 D CB 1.042 41.824 40.800 -0.030 0.000 1.209 125 D HN -0.023 nan 8.370 nan 0.000 0.451 126 R N 1.659 122.090 120.500 -0.117 0.000 2.265 126 R HA -0.380 3.961 4.340 0.001 0.000 0.256 126 R C 1.500 177.583 176.300 -0.362 0.000 1.120 126 R CA 2.661 58.622 56.100 -0.231 0.000 0.956 126 R CB -0.950 29.383 30.300 0.054 0.000 0.925 126 R HN 0.815 nan 8.270 nan 0.000 0.448 127 E N -0.276 119.786 120.200 -0.231 0.000 2.016 127 E HA -0.068 4.283 4.350 0.001 0.000 0.190 127 E C -0.271 176.173 176.600 -0.260 0.000 0.985 127 E CA 1.344 57.625 56.400 -0.199 0.000 0.802 127 E CB -0.237 29.387 29.700 -0.127 0.000 0.762 127 E HN 0.438 nan 8.360 nan 0.000 0.448 128 T N 2.538 116.901 114.554 -0.319 0.000 2.822 128 T HA 0.065 4.415 4.350 0.001 0.000 0.288 128 T C 0.975 175.446 174.700 -0.383 0.000 0.991 128 T CA 0.864 62.729 62.100 -0.393 0.000 1.176 128 T CB 0.762 69.242 68.868 -0.647 0.000 0.951 128 T HN 0.400 nan 8.240 nan 0.000 0.526 129 L N 0.433 121.594 121.223 -0.104 0.000 1.978 129 L HA -0.161 4.180 4.340 0.001 0.000 0.494 129 L C 0.445 177.236 176.870 -0.132 0.000 0.718 129 L CA 0.551 55.372 54.840 -0.031 0.000 3.193 129 L CB -0.914 41.083 42.059 -0.104 0.000 0.700 129 L HN 0.533 nan 8.230 nan 0.000 0.762 130 L N 2.771 123.855 121.223 -0.233 0.000 2.536 130 L HA 0.147 4.487 4.340 0.001 0.000 0.282 130 L C 0.172 176.826 176.870 -0.360 0.000 1.174 130 L CA 0.963 55.619 54.840 -0.306 0.000 0.989 130 L CB 0.075 41.915 42.059 -0.365 0.000 1.311 130 L HN 0.239 nan 8.230 nan 0.000 0.455 131 Q N 1.876 121.385 119.800 -0.486 0.000 2.320 131 Q HA 0.484 4.825 4.340 0.001 0.000 0.272 131 Q C -0.681 175.010 176.000 -0.515 0.000 1.023 131 Q CA -0.841 54.592 55.803 -0.617 0.000 0.855 131 Q CB 2.683 30.878 28.738 -0.905 0.000 1.367 131 Q HN 0.644 nan 8.270 nan 0.000 0.406 132 A N 0.911 123.547 122.820 -0.306 0.000 2.573 132 A HA 0.374 4.694 4.320 0.001 0.000 0.250 132 A C 1.217 178.757 177.584 -0.073 0.000 1.049 132 A CA 1.587 53.526 52.037 -0.162 0.000 0.767 132 A CB -0.833 18.088 19.000 -0.131 0.000 0.965 132 A HN 1.124 nan 8.150 nan 0.000 0.514 133 G N 1.431 110.230 108.800 -0.003 0.000 2.279 133 G HA2 -0.219 3.741 3.960 0.001 0.000 0.223 133 G HA3 -0.219 3.741 3.960 0.001 0.000 0.223 133 G C 0.097 175.104 174.900 0.178 0.000 1.015 133 G CA 0.124 45.267 45.100 0.073 0.000 0.621 133 G HN 0.767 nan 8.290 nan 0.000 0.506 134 Y N 2.489 122.753 120.300 -0.060 0.000 2.632 134 Y HA 0.481 5.032 4.550 0.001 0.000 0.329 134 Y C 1.304 177.162 175.900 -0.071 0.000 1.174 134 Y CA -0.284 57.776 58.100 -0.067 0.000 1.469 134 Y CB 0.363 38.773 38.460 -0.083 0.000 1.242 134 Y HN 0.238 nan 8.280 nan 0.000 0.540 135 K N 1.342 121.761 120.400 0.032 0.000 2.118 135 K HA 0.592 4.912 4.320 0.001 0.000 0.240 135 K C 0.455 176.972 176.600 -0.139 0.000 1.035 135 K CA -0.026 56.242 56.287 -0.032 0.000 0.899 135 K CB 0.504 32.993 32.500 -0.018 0.000 1.085 135 K HN 0.852 nan 8.250 nan 0.000 0.498 136 G N -0.078 108.514 108.800 -0.347 0.000 2.642 136 G HA2 0.564 4.524 3.960 0.001 0.000 0.293 136 G HA3 0.564 4.524 3.960 0.001 0.000 0.293 136 G C -1.684 172.883 174.900 -0.556 0.000 1.341 136 G CA -0.735 43.777 45.100 -0.980 0.000 0.916 136 G HN 0.445 nan 8.290 nan 0.000 0.474 137 R N 0.827 121.053 120.500 -0.455 0.000 2.435 137 R HA 0.614 4.954 4.340 0.001 0.000 0.308 137 R C -1.316 174.942 176.300 -0.071 0.000 0.975 137 R CA -0.345 55.677 56.100 -0.130 0.000 0.867 137 R CB 1.509 31.817 30.300 0.012 0.000 1.171 137 R HN 0.375 nan 8.270 nan 0.000 0.470 138 V N 3.486 123.407 119.914 0.012 0.000 2.713 138 V HA 0.676 4.797 4.120 0.001 0.000 0.307 138 V C -0.190 175.905 176.094 0.002 0.000 1.052 138 V CA -0.347 62.000 62.300 0.078 0.000 0.967 138 V CB 2.081 34.007 31.823 0.172 0.000 1.019 138 V HN 1.021 nan 8.190 nan 0.000 0.459 139 T N -0.311 114.225 114.554 -0.029 0.000 2.894 139 T HA 0.880 5.230 4.350 0.001 0.000 0.309 139 T C -0.269 174.258 174.700 -0.289 0.000 1.208 139 T CA -0.172 61.825 62.100 -0.172 0.000 1.016 139 T CB 1.765 70.489 68.868 -0.240 0.000 1.192 139 T HN 1.768 nan 8.240 nan 0.000 0.491 140 G N 0.082 108.576 108.800 -0.509 0.000 2.347 140 G HA2 0.146 4.106 3.960 0.001 0.000 0.341 140 G HA3 0.146 4.106 3.960 0.001 0.000 0.341 140 G C -1.196 173.340 174.900 -0.607 0.000 1.287 140 G CA -0.822 43.777 45.100 -0.836 0.000 0.984 140 G HN 0.783 nan 8.290 nan 0.000 0.526 141 W N 1.708 123.008 121.300 -0.001 0.000 2.979 141 W HA 0.451 5.111 4.660 0.000 0.000 0.425 141 W C 0.962 177.487 176.519 0.010 0.000 0.884 141 W CA 0.008 57.349 57.345 -0.008 0.000 2.044 141 W CB -0.659 28.801 29.460 0.000 0.000 0.872 141 W HN 0.819 nan 8.180 nan 0.000 0.759 142 G N 1.126 109.978 108.800 0.086 0.000 2.511 142 G HA2 0.158 4.118 3.960 0.001 0.000 0.316 142 G HA3 0.158 4.118 3.960 0.001 0.000 0.316 142 G C 0.072 174.969 174.900 -0.005 0.000 1.210 142 G CA -0.840 44.305 45.100 0.075 0.000 0.969 142 G HN -0.081 nan 8.290 nan 0.000 0.492 143 N N 0.105 118.794 118.700 -0.018 0.000 2.356 143 N HA -0.032 4.708 4.740 0.001 0.000 0.252 143 N C 1.515 176.902 175.510 -0.206 0.000 1.241 143 N CA -0.076 52.849 53.050 -0.207 0.000 0.861 143 N CB 0.985 39.428 38.487 -0.073 0.000 1.075 143 N HN 0.303 nan 8.380 nan 0.000 0.461 144 L N 0.466 121.496 121.223 -0.322 0.000 2.418 144 L HA 0.047 4.387 4.340 0.001 0.000 0.218 144 L C 0.160 176.941 176.870 -0.148 0.000 1.125 144 L CA 1.029 55.747 54.840 -0.204 0.000 0.835 144 L CB -0.262 41.663 42.059 -0.223 0.000 0.953 144 L HN 0.407 nan 8.230 nan 0.000 0.454 145 K N -1.294 119.000 120.400 -0.176 0.000 2.536 145 K HA 0.200 4.521 4.320 0.001 0.000 0.269 145 K C 0.373 177.015 176.600 0.070 0.000 0.965 145 K CA -0.588 55.683 56.287 -0.027 0.000 0.860 145 K CB 2.029 34.549 32.500 0.033 0.000 1.423 145 K HN -0.237 nan 8.250 nan 0.000 0.438 146 E N 0.523 120.800 120.200 0.129 0.000 2.103 146 E HA -0.258 4.093 4.350 0.001 0.000 0.229 146 E C -0.064 176.753 176.600 0.362 0.000 1.061 146 E CA 2.110 58.623 56.400 0.187 0.000 0.916 146 E CB 0.060 29.847 29.700 0.144 0.000 0.806 146 E HN 0.448 nan 8.360 nan 0.000 0.489 147 T N -1.374 113.418 114.554 0.397 0.000 2.909 147 T HA 0.539 4.889 4.350 0.001 0.000 0.299 147 T C -1.763 173.299 174.700 0.603 0.000 1.073 147 T CA -0.462 61.937 62.100 0.498 0.000 0.999 147 T CB 0.590 69.536 68.868 0.131 0.000 1.098 147 T HN 0.429 nan 8.240 nan 0.000 0.477 151 Q N 0.088 119.655 119.800 -0.388 0.000 2.522 151 Q HA 0.558 4.898 4.340 0.001 0.000 0.285 151 Q C -3.063 172.884 176.000 -0.088 0.000 0.982 151 Q CA -1.472 54.206 55.803 -0.209 0.000 0.805 151 Q CB 2.581 31.276 28.738 -0.073 0.000 1.457 151 Q HN 0.131 nan 8.270 nan 0.000 0.394 152 P HA 0.178 nan 4.420 nan 0.000 0.278 152 P C -0.116 177.215 177.300 0.052 0.000 1.258 152 P CA -0.578 62.526 63.100 0.006 0.000 0.811 152 P CB 1.149 32.856 31.700 0.012 0.000 1.063 153 S N -0.907 114.809 115.700 0.026 0.000 2.517 153 S HA 0.207 4.678 4.470 0.001 0.000 0.214 153 S C 0.462 175.071 174.600 0.014 0.000 0.991 153 S CA 0.067 58.275 58.200 0.014 0.000 0.906 153 S CB -0.142 63.056 63.200 -0.003 0.000 0.789 153 S HN 0.224 nan 8.310 nan 0.000 0.513 154 V N 1.628 121.559 119.914 0.030 0.000 2.962 154 V HA 0.486 4.607 4.120 0.001 0.000 0.313 154 V C -0.654 175.446 176.094 0.009 0.000 1.099 154 V CA -1.187 61.087 62.300 -0.044 0.000 0.971 154 V CB 1.986 33.670 31.823 -0.231 0.000 1.028 154 V HN 0.448 nan 8.190 nan 0.000 0.430 155 L N 4.514 125.695 121.223 -0.069 0.000 2.578 155 L HA 0.137 4.477 4.340 0.001 0.000 0.279 155 L C 0.058 176.722 176.870 -0.342 0.000 1.227 155 L CA 0.965 55.496 54.840 -0.516 0.000 0.900 155 L CB 0.180 42.012 42.059 -0.379 0.000 1.144 155 L HN 0.643 nan 8.230 nan 0.000 0.496 156 Q N 4.770 124.355 119.800 -0.358 0.000 2.306 156 Q HA 0.621 4.962 4.340 0.001 0.000 0.265 156 Q C -0.832 175.051 176.000 -0.194 0.000 1.022 156 Q CA -0.772 54.910 55.803 -0.201 0.000 0.853 156 Q CB 2.287 30.942 28.738 -0.138 0.000 1.327 156 Q HN 0.563 nan 8.270 nan 0.000 0.449 157 V N -0.935 118.902 119.914 -0.129 0.000 2.628 157 V HA 0.877 4.997 4.120 0.001 0.000 0.306 157 V C -0.703 175.369 176.094 -0.036 0.000 1.045 157 V CA -0.703 61.538 62.300 -0.098 0.000 0.905 157 V CB 1.822 33.587 31.823 -0.097 0.000 0.997 157 V HN 0.554 nan 8.190 nan 0.000 0.436 158 V N 3.856 123.770 119.914 0.000 0.000 2.925 158 V HA 0.709 4.830 4.120 0.001 0.000 0.311 158 V C -1.380 174.766 176.094 0.087 0.000 1.104 158 V CA -0.557 61.779 62.300 0.060 0.000 0.954 158 V CB 2.493 34.372 31.823 0.094 0.000 1.022 158 V HN 1.057 nan 8.190 nan 0.000 0.427 159 N N 5.314 124.101 118.700 0.145 0.000 2.443 159 N HA 0.719 5.459 4.740 0.001 0.000 0.269 159 N C -1.329 174.350 175.510 0.280 0.000 0.985 159 N CA -0.118 53.023 53.050 0.152 0.000 0.921 159 N CB 1.432 39.997 38.487 0.130 0.000 1.195 159 N HN 0.661 nan 8.380 nan 0.000 0.492 160 L N 2.517 123.805 121.223 0.108 0.000 2.409 160 L HA 0.643 4.984 4.340 0.001 0.000 0.262 160 L C -2.501 174.284 176.870 -0.142 0.000 0.992 160 L CA -2.011 52.773 54.840 -0.094 0.000 0.817 160 L CB 3.026 45.144 42.059 0.100 0.000 1.350 160 L HN 0.214 nan 8.230 nan 0.000 0.411 161 P HA 0.317 nan 4.420 nan 0.000 0.293 161 P C -0.262 177.008 177.300 -0.050 0.000 1.300 161 P CA -0.335 62.651 63.100 -0.190 0.000 0.792 161 P CB 0.813 32.331 31.700 -0.305 0.000 0.925 162 I N 2.800 123.420 120.570 0.083 0.000 2.826 162 I HA -0.042 4.129 4.170 0.001 0.000 0.295 162 I C 0.680 176.739 176.117 -0.097 0.000 1.213 162 I CA 0.614 61.949 61.300 0.057 0.000 1.436 162 I CB 0.254 38.303 38.000 0.081 0.000 1.348 162 I HN 0.054 nan 8.210 nan 0.000 0.570 163 V N 6.444 126.242 119.914 -0.193 0.000 2.732 163 V HA 0.146 4.267 4.120 0.001 0.000 0.310 163 V C 0.014 175.971 176.094 -0.229 0.000 1.053 163 V CA -0.858 61.252 62.300 -0.317 0.000 0.957 163 V CB 1.830 33.234 31.823 -0.698 0.000 1.018 163 V HN 0.704 nan 8.190 nan 0.000 0.452 164 E N 3.433 123.521 120.200 -0.186 0.000 2.465 164 E HA 0.010 4.360 4.350 0.001 0.000 0.260 164 E C 0.810 177.353 176.600 -0.094 0.000 0.980 164 E CA -0.334 55.998 56.400 -0.113 0.000 0.927 164 E CB 0.446 30.100 29.700 -0.076 0.000 0.934 164 E HN 0.370 nan 8.360 nan 0.000 0.459 165 R N 4.071 124.541 120.500 -0.050 0.000 2.191 165 R HA -0.206 4.135 4.340 0.001 0.000 0.248 165 R C -0.830 175.487 176.300 0.028 0.000 1.127 165 R CA 2.269 58.370 56.100 0.002 0.000 0.943 165 R CB -1.686 28.624 30.300 0.017 0.000 0.891 165 R HN 0.547 nan 8.270 nan 0.000 0.439 166 P HA -0.049 nan 4.420 nan 0.000 0.214 166 P C 1.794 179.125 177.300 0.052 0.000 1.162 166 P CA 0.757 63.883 63.100 0.042 0.000 0.874 166 P CB -0.281 31.437 31.700 0.029 0.000 0.784 167 V N 0.297 120.222 119.914 0.019 0.000 2.278 167 V HA -0.329 3.791 4.120 0.001 0.000 0.251 167 V C 2.684 178.819 176.094 0.069 0.000 1.062 167 V CA 2.298 64.622 62.300 0.039 0.000 1.038 167 V CB -1.439 30.370 31.823 -0.023 0.000 0.646 167 V HN 0.186 nan 8.190 nan 0.000 0.447 168 c N -0.787 117.792 118.600 -0.035 0.000 2.391 168 c HA -0.272 4.299 4.570 0.001 0.000 0.276 168 c C 2.703 176.994 174.090 0.335 0.000 1.217 168 c CA 1.669 58.017 56.329 0.031 0.000 1.766 168 c CB -1.130 41.374 42.510 -0.010 0.000 2.046 168 c HN 0.554 nan 8.230 nan 0.000 0.475 169 K N 0.097 120.641 120.400 0.240 0.000 2.057 169 K HA -0.120 4.201 4.320 0.001 0.000 0.207 169 K C 1.126 177.837 176.600 0.186 0.000 1.049 169 K CA 1.289 57.709 56.287 0.222 0.000 0.931 169 K CB -0.130 32.456 32.500 0.144 0.000 0.714 169 K HN 0.488 nan 8.250 nan 0.000 0.440 170 D N -0.465 120.033 120.400 0.162 0.000 2.370 170 D HA -0.002 4.638 4.640 0.001 0.000 0.230 170 D C 1.030 177.415 176.300 0.142 0.000 1.143 170 D CA 0.239 54.315 54.000 0.127 0.000 0.834 170 D CB 0.692 41.549 40.800 0.095 0.000 0.944 170 D HN 0.185 nan 8.370 nan 0.000 0.504 171 S N -1.134 114.687 115.700 0.202 0.000 2.483 171 S HA 0.001 4.472 4.470 0.001 0.000 0.221 171 S C 0.925 175.644 174.600 0.198 0.000 1.030 171 S CA 0.166 58.496 58.200 0.217 0.000 0.925 171 S CB 0.819 64.226 63.200 0.344 0.000 0.795 171 S HN 0.070 nan 8.310 nan 0.000 0.511 172 T N 0.117 114.796 114.554 0.209 0.000 2.886 172 T HA 0.520 4.871 4.350 0.001 0.000 0.292 172 T C 0.051 174.807 174.700 0.094 0.000 1.012 172 T CA -0.698 61.501 62.100 0.165 0.000 0.982 172 T CB 1.738 70.741 68.868 0.225 0.000 1.018 172 T HN 0.166 nan 8.240 nan 0.000 0.451 173 R N 2.835 123.368 120.500 0.055 0.000 2.339 173 R HA 0.244 4.584 4.340 0.001 0.000 0.199 173 R C 0.935 177.220 176.300 -0.024 0.000 1.018 173 R CA 0.201 56.311 56.100 0.017 0.000 1.036 173 R CB -0.111 30.192 30.300 0.004 0.000 0.899 173 R HN 0.563 nan 8.270 nan 0.000 0.473 174 I N 1.749 122.297 120.570 -0.037 0.000 2.752 174 I HA -0.070 4.100 4.170 0.001 0.000 0.287 174 I C 0.804 176.850 176.117 -0.118 0.000 1.188 174 I CA 0.132 61.333 61.300 -0.166 0.000 1.427 174 I CB 0.494 38.268 38.000 -0.377 0.000 1.365 174 I HN 0.033 nan 8.210 nan 0.000 0.585 175 R N 7.630 128.037 120.500 -0.155 0.000 2.408 175 R HA 0.230 4.570 4.340 0.001 0.000 0.308 175 R C -0.573 175.674 176.300 -0.089 0.000 1.210 175 R CA -0.689 55.356 56.100 -0.091 0.000 1.115 175 R CB -0.557 29.687 30.300 -0.094 0.000 1.127 175 R HN 0.326 nan 8.270 nan 0.000 0.523 176 I N 3.020 123.581 120.570 -0.016 0.000 2.836 176 I HA 0.088 4.259 4.170 0.001 0.000 0.285 176 I C 1.348 177.515 176.117 0.084 0.000 1.174 176 I CA 0.349 61.688 61.300 0.065 0.000 1.405 176 I CB 0.585 38.677 38.000 0.154 0.000 1.385 176 I HN 0.669 nan 8.210 nan 0.000 0.594 177 T N 0.336 114.969 114.554 0.132 0.000 2.591 177 T HA 0.357 4.708 4.350 0.001 0.000 0.274 177 T C 0.284 175.078 174.700 0.157 0.000 0.945 177 T CA -0.413 61.754 62.100 0.112 0.000 1.087 177 T CB 1.500 70.415 68.868 0.078 0.000 1.416 177 T HN 0.397 nan 8.240 nan 0.000 0.514 178 D N -0.106 120.366 120.400 0.120 0.000 2.350 178 D HA 0.239 4.879 4.640 0.001 0.000 0.213 178 D C 0.944 177.343 176.300 0.165 0.000 1.031 178 D CA 0.260 54.337 54.000 0.129 0.000 0.861 178 D CB 0.014 40.848 40.800 0.058 0.000 0.926 178 D HN 0.480 nan 8.370 nan 0.000 0.520 179 N N -0.125 118.677 118.700 0.169 0.000 2.251 179 N HA 0.119 4.859 4.740 0.001 0.000 0.217 179 N C -0.187 175.501 175.510 0.296 0.000 1.124 179 N CA 0.047 53.215 53.050 0.197 0.000 0.843 179 N CB 1.041 39.580 38.487 0.085 0.000 1.024 179 N HN 0.160 nan 8.380 nan 0.000 0.501 180 M N 1.166 120.968 119.600 0.338 0.000 2.395 180 M HA 0.392 4.873 4.480 0.001 0.000 0.307 180 M C -1.669 174.844 176.300 0.355 0.000 1.091 180 M CA -0.930 54.573 55.300 0.338 0.000 0.919 180 M CB 1.870 34.712 32.600 0.402 0.000 1.662 180 M HN 0.017 nan 8.290 nan 0.000 0.440 181 F N 2.988 122.996 119.950 0.097 0.000 2.574 181 F HA 0.757 5.285 4.527 0.001 0.000 0.313 181 F C -0.785 174.846 175.800 -0.282 0.000 1.130 181 F CA -1.545 56.400 58.000 -0.091 0.000 0.936 181 F CB 0.218 39.099 39.000 -0.199 0.000 1.219 181 F HN 0.719 nan 8.300 nan 0.000 0.445 182 c N 2.626 120.983 118.600 -0.404 0.000 2.362 182 c HA 0.994 5.565 4.570 0.001 0.000 0.363 182 c C 0.051 173.901 174.090 -0.400 0.000 1.220 182 c CA 0.127 55.929 56.329 -0.878 0.000 2.379 182 c CB 0.461 42.147 42.510 -1.373 0.000 2.351 182 c HN 1.493 nan 8.230 nan 0.000 0.582 183 A N 1.512 124.155 122.820 -0.296 0.000 2.408 183 A HA 0.690 5.010 4.320 0.001 0.000 0.295 183 A C -1.614 175.988 177.584 0.030 0.000 1.040 183 A CA -0.327 51.692 52.037 -0.030 0.000 0.707 183 A CB 0.618 19.740 19.000 0.204 0.000 1.235 183 A HN 0.854 nan 8.150 nan 0.000 0.418 184 Y N 1.886 122.325 120.300 0.231 0.000 2.328 184 Y HA 0.317 4.868 4.550 0.001 0.000 0.337 184 Y C 1.373 177.401 175.900 0.214 0.000 1.008 184 Y CA -0.518 57.679 58.100 0.162 0.000 1.129 184 Y CB 1.955 40.478 38.460 0.105 0.000 1.185 184 Y HN 0.756 nan 8.280 nan 0.000 0.476 185 K N 2.063 122.656 120.400 0.321 0.000 2.439 185 K HA -0.071 4.249 4.320 0.001 0.000 0.197 185 K C 0.306 177.007 176.600 0.169 0.000 1.041 185 K CA 0.166 56.616 56.287 0.272 0.000 0.970 185 K CB 0.131 32.765 32.500 0.223 0.000 0.773 185 K HN 0.576 nan 8.250 nan 0.000 0.479 186 K N 1.681 121.989 120.400 -0.153 0.000 6.613 186 K HA -0.252 4.069 4.320 0.001 0.000 0.610 186 K C -0.770 175.588 176.600 -0.403 0.000 2.531 186 K CA 0.995 57.055 56.287 -0.378 0.000 1.926 186 K CB 0.188 32.293 32.500 -0.659 0.000 1.900 186 K HN 0.214 nan 8.250 nan 0.000 0.273 187 R N 0.623 120.956 120.500 -0.279 0.000 2.960 187 R HA 0.784 5.125 4.340 0.001 0.000 0.249 187 R C -0.106 176.210 176.300 0.026 0.000 1.192 187 R CA -0.518 55.545 56.100 -0.062 0.000 1.035 187 R CB 1.920 32.207 30.300 -0.023 0.000 1.234 187 R HN 0.893 nan 8.270 nan 0.000 0.493 188 G N 0.755 109.623 108.800 0.114 0.000 2.453 188 G HA2 0.225 4.185 3.960 0.001 0.000 0.665 188 G HA3 0.225 4.185 3.960 0.001 0.000 0.665 188 G C -1.964 173.044 174.900 0.181 0.000 1.411 188 G CA -0.671 44.512 45.100 0.137 0.000 0.889 188 G HN 0.582 nan 8.290 nan 0.000 0.651 189 D N -0.747 119.734 120.400 0.136 0.000 2.742 189 D HA 0.751 5.391 4.640 0.001 0.000 0.262 189 D C 0.467 176.833 176.300 0.110 0.000 1.240 189 D CA 0.726 54.806 54.000 0.133 0.000 0.752 189 D CB 1.502 42.355 40.800 0.088 0.000 1.290 189 D HN 1.227 nan 8.370 nan 0.000 0.420 190 A N 0.102 122.995 122.820 0.122 0.000 2.251 190 A HA 0.768 5.089 4.320 0.001 0.000 0.278 190 A C 0.097 177.727 177.584 0.077 0.000 1.206 190 A CA 0.062 52.165 52.037 0.110 0.000 0.822 190 A CB 0.487 19.581 19.000 0.158 0.000 1.187 190 A HN 0.795 nan 8.150 nan 0.000 0.504 191 c N -2.163 116.489 118.600 0.086 0.000 3.249 191 c HA 0.416 4.987 4.570 0.001 0.000 0.350 191 c C -0.438 173.728 174.090 0.126 0.000 1.431 191 c CA -0.605 55.779 56.329 0.092 0.000 1.209 191 c CB 0.531 43.081 42.510 0.067 0.000 1.546 191 c HN 0.995 nan 8.230 nan 0.000 0.450 192 E N 0.475 120.762 120.200 0.146 0.000 2.905 192 E HA 0.303 4.654 4.350 0.001 0.000 0.240 192 E C 1.043 177.755 176.600 0.187 0.000 0.990 192 E CA 1.661 58.169 56.400 0.179 0.000 0.954 192 E CB -0.272 29.550 29.700 0.203 0.000 0.908 192 E HN 1.418 nan 8.360 nan 0.000 0.532 193 G N 4.720 113.635 108.800 0.192 0.000 2.428 193 G HA2 -0.210 3.750 3.960 0.001 0.000 0.199 193 G HA3 -0.210 3.750 3.960 0.001 0.000 0.199 193 G C 0.809 175.819 174.900 0.183 0.000 1.005 193 G CA 0.171 45.385 45.100 0.190 0.000 0.671 193 G HN 0.588 nan 8.290 nan 0.000 0.485 194 D N 1.292 121.790 120.400 0.164 0.000 2.117 194 D HA 0.106 4.747 4.640 0.001 0.000 0.198 194 D C 1.649 178.048 176.300 0.165 0.000 0.982 194 D CA 1.191 55.278 54.000 0.145 0.000 0.828 194 D CB -0.333 40.542 40.800 0.126 0.000 0.967 194 D HN 0.349 nan 8.370 nan 0.000 0.464 195 S N -0.949 114.871 115.700 0.200 0.000 2.711 195 S HA 0.177 4.647 4.470 0.001 0.000 0.320 195 S C 1.472 176.156 174.600 0.140 0.000 1.240 195 S CA 1.030 59.362 58.200 0.221 0.000 1.034 195 S CB 0.431 63.841 63.200 0.349 0.000 0.741 195 S HN 0.529 nan 8.310 nan 0.000 0.496 196 G N 2.262 111.152 108.800 0.149 0.000 2.217 196 G HA2 -0.187 3.773 3.960 0.001 0.000 0.246 196 G HA3 -0.187 3.773 3.960 0.001 0.000 0.246 196 G C 0.448 175.455 174.900 0.179 0.000 0.990 196 G CA 0.056 45.242 45.100 0.142 0.000 0.627 196 G HN 1.238 nan 8.290 nan 0.000 0.522 197 G N 1.230 110.139 108.800 0.181 0.000 2.562 197 G HA2 0.447 4.408 3.960 0.001 0.000 0.233 197 G HA3 0.447 4.408 3.960 0.001 0.000 0.233 197 G C -1.801 173.225 174.900 0.210 0.000 1.266 197 G CA 0.274 45.476 45.100 0.171 0.000 0.852 197 G HN 0.384 nan 8.290 nan 0.000 0.581 198 P HA 0.245 nan 4.420 nan 0.000 0.282 198 P C -0.917 176.531 177.300 0.246 0.000 1.249 198 P CA -0.546 62.699 63.100 0.242 0.000 0.806 198 P CB 1.131 32.999 31.700 0.280 0.000 0.984 199 F N 3.929 123.917 119.950 0.064 0.000 2.389 199 F HA 0.281 4.809 4.527 0.001 0.000 0.327 199 F C -0.219 175.628 175.800 0.079 0.000 1.204 199 F CA -0.937 57.040 58.000 -0.038 0.000 1.209 199 F CB 0.059 38.913 39.000 -0.243 0.000 1.460 199 F HN 0.060 nan 8.300 nan 0.000 0.537 200 V N 1.792 121.754 119.914 0.080 0.000 3.003 200 V HA 0.488 4.609 4.120 0.001 0.000 0.305 200 V C -0.043 176.092 176.094 0.070 0.000 1.078 200 V CA -0.514 61.863 62.300 0.129 0.000 1.083 200 V CB 1.395 33.383 31.823 0.274 0.000 1.039 200 V HN 0.717 nan 8.190 nan 0.000 0.481 201 M N 2.302 122.042 119.600 0.232 0.000 2.531 201 M HA 0.537 5.017 4.480 0.001 0.000 0.286 201 M C -0.946 175.378 176.300 0.041 0.000 1.232 201 M CA -0.644 54.716 55.300 0.100 0.000 0.877 201 M CB 2.763 35.362 32.600 -0.001 0.000 1.726 201 M HN 0.824 nan 8.290 nan 0.000 0.463 202 K N 0.865 121.079 120.400 -0.309 0.000 2.483 202 K HA 0.432 4.753 4.320 0.001 0.000 0.256 202 K C 0.015 176.448 176.600 -0.278 0.000 0.961 202 K CA -0.328 55.623 56.287 -0.560 0.000 0.873 202 K CB 1.653 33.385 32.500 -1.282 0.000 1.107 202 K HN 0.681 nan 8.250 nan 0.000 0.432 203 S N 4.035 119.685 115.700 -0.083 0.000 2.227 203 S HA -0.188 4.282 4.470 0.001 0.000 0.173 203 S C 0.886 175.406 174.600 -0.133 0.000 1.372 203 S CA 1.475 59.624 58.200 -0.085 0.000 2.325 203 S CB -0.583 62.604 63.200 -0.022 0.000 0.475 203 S HN 1.004 nan 8.310 nan 0.000 0.351 204 N N 1.525 120.205 118.700 -0.032 0.000 2.328 204 N HA -0.442 4.299 4.740 0.001 0.000 0.230 204 N C 0.519 175.996 175.510 -0.054 0.000 1.344 204 N CA 1.304 54.340 53.050 -0.023 0.000 0.865 204 N CB -1.730 36.766 38.487 0.014 0.000 1.288 204 N HN 0.815 nan 8.380 nan 0.000 0.616 205 N N -0.048 118.597 118.700 -0.092 0.000 2.800 205 N HA -0.186 4.555 4.740 0.001 0.000 0.250 205 N C -0.600 174.786 175.510 -0.207 0.000 1.078 205 N CA 1.107 54.056 53.050 -0.169 0.000 0.804 205 N CB -0.372 38.047 38.487 -0.112 0.000 1.135 205 N HN 0.587 nan 8.380 nan 0.000 0.565 206 R N -0.888 119.519 120.500 -0.155 0.000 2.541 206 R HA 0.490 4.830 4.340 0.001 0.000 0.254 206 R C -0.416 175.680 176.300 -0.341 0.000 1.130 206 R CA -0.267 55.716 56.100 -0.195 0.000 1.152 206 R CB 0.447 30.623 30.300 -0.207 0.000 1.222 206 R HN 0.075 nan 8.270 nan 0.000 0.579 207 W N -0.369 120.702 121.300 -0.382 0.000 2.689 207 W HA 0.418 5.078 4.660 0.000 0.000 0.340 207 W C -0.904 175.197 176.519 -0.696 0.000 1.060 207 W CA -0.221 56.911 57.345 -0.355 0.000 1.218 207 W CB 1.121 30.355 29.460 -0.378 0.000 1.410 207 W HN 0.323 nan 8.180 nan 0.000 0.528 208 Y N 0.614 120.939 120.300 0.041 0.000 2.512 208 Y HA 0.263 4.814 4.550 0.001 0.000 0.348 208 Y C -0.098 175.801 175.900 -0.001 0.000 0.990 208 Y CA -1.387 56.694 58.100 -0.031 0.000 1.033 208 Y CB 2.096 40.539 38.460 -0.029 0.000 1.259 208 Y HN 0.255 nan 8.280 nan 0.000 0.461 209 Q N 3.058 122.942 119.800 0.141 0.000 2.337 209 Q HA 0.225 4.565 4.340 0.001 0.000 0.255 209 Q C 0.057 176.215 176.000 0.263 0.000 0.997 209 Q CA -0.203 55.705 55.803 0.175 0.000 0.925 209 Q CB 0.656 29.473 28.738 0.132 0.000 1.212 209 Q HN 0.776 nan 8.270 nan 0.000 0.436 210 M N 1.812 121.614 119.600 0.336 0.000 2.553 210 M HA 0.196 4.677 4.480 0.001 0.000 0.255 210 M C 0.982 177.576 176.300 0.490 0.000 1.181 210 M CA 0.817 56.298 55.300 0.302 0.000 1.210 210 M CB -0.721 32.011 32.600 0.219 0.000 1.280 210 M HN 0.632 nan 8.290 nan 0.000 0.495 211 G N 0.419 109.670 108.800 0.752 0.000 2.568 211 G HA2 0.720 4.681 3.960 0.001 0.000 0.293 211 G HA3 0.720 4.681 3.960 0.001 0.000 0.293 211 G C -0.701 174.409 174.900 0.350 0.000 1.347 211 G CA -0.523 44.925 45.100 0.580 0.000 1.039 211 G HN 0.284 nan 8.290 nan 0.000 0.523 212 I N -1.049 119.683 120.570 0.270 0.000 2.841 212 I HA 0.202 4.372 4.170 0.001 0.000 0.298 212 I C -0.706 175.620 176.117 0.349 0.000 1.304 212 I CA -1.047 60.419 61.300 0.277 0.000 1.019 212 I CB 2.433 40.574 38.000 0.236 0.000 1.282 212 I HN 0.175 nan 8.210 nan 0.000 0.432 213 V N 2.866 122.985 119.914 0.342 0.000 2.508 213 V HA 0.191 4.311 4.120 0.001 0.000 0.281 213 V C 0.643 176.829 176.094 0.153 0.000 1.041 213 V CA 0.396 62.848 62.300 0.255 0.000 1.016 213 V CB 0.969 32.953 31.823 0.269 0.000 0.984 213 V HN 0.962 nan 8.190 nan 0.000 0.478 214 S N 3.803 119.479 115.700 -0.040 0.000 3.186 214 S HA 0.335 4.806 4.470 0.001 0.000 0.253 214 S C 0.080 174.830 174.600 0.249 0.000 1.071 214 S CA 0.043 58.353 58.200 0.182 0.000 0.796 214 S CB 0.490 63.855 63.200 0.274 0.000 0.818 214 S HN 0.914 nan 8.310 nan 0.000 0.498 215 W N -0.292 120.957 121.300 -0.086 0.000 2.822 215 W HA 0.573 5.234 4.660 0.001 0.000 0.438 215 W C -0.253 176.254 176.519 -0.019 0.000 1.022 215 W CA -0.296 57.000 57.345 -0.081 0.000 1.242 215 W CB 0.069 29.460 29.460 -0.115 0.000 1.445 215 W HN 0.706 nan 8.180 nan 0.000 0.621 216 G N 0.530 109.407 108.800 0.128 0.000 2.340 216 G HA2 0.245 4.206 3.960 0.001 0.000 0.527 216 G HA3 0.245 4.206 3.960 0.001 0.000 0.527 216 G C -1.742 173.282 174.900 0.207 0.000 1.381 216 G CA -0.819 44.311 45.100 0.049 0.000 1.001 216 G HN 0.614 nan 8.290 nan 0.000 0.626 220 c N 0.807 119.441 118.600 0.057 0.000 3.158 220 c HA 0.726 5.296 4.570 0.001 0.000 0.228 220 c C 0.226 174.338 174.090 0.037 0.000 2.110 220 c CA -0.498 55.861 56.329 0.050 0.000 1.407 220 c CB -1.147 41.400 42.510 0.062 0.000 2.635 220 c HN 0.512 nan 8.230 nan 0.000 0.509 221 R N 0.460 120.948 120.500 -0.020 0.000 2.629 221 R HA 0.254 4.595 4.340 0.001 0.000 0.266 221 R C -1.697 174.562 176.300 -0.068 0.000 1.051 221 R CA -0.643 55.441 56.100 -0.027 0.000 0.895 221 R CB 1.381 31.669 30.300 -0.020 0.000 1.246 221 R HN 0.244 nan 8.270 nan 0.000 0.459 222 D N 0.155 120.525 120.400 -0.050 0.000 2.414 222 D HA 0.145 4.786 4.640 0.001 0.000 0.242 222 D C 1.203 177.431 176.300 -0.120 0.000 1.129 222 D CA 1.944 55.901 54.000 -0.073 0.000 0.885 222 D CB 1.213 41.992 40.800 -0.035 0.000 1.198 222 D HN 0.778 nan 8.370 nan 0.000 0.437 223 G N 2.101 110.779 108.800 -0.203 0.000 2.184 223 G HA2 -0.242 3.719 3.960 0.001 0.000 0.264 223 G HA3 -0.242 3.719 3.960 0.001 0.000 0.264 223 G C 0.100 174.772 174.900 -0.381 0.000 0.975 223 G CA 0.347 45.293 45.100 -0.257 0.000 0.642 223 G HN 0.448 nan 8.290 nan 0.000 0.536 224 K N -0.140 120.018 120.400 -0.403 0.000 2.259 224 K HA 0.686 5.006 4.320 0.001 0.000 0.252 224 K C -1.047 175.289 176.600 -0.440 0.000 0.936 224 K CA -0.754 55.346 56.287 -0.312 0.000 0.810 224 K CB 1.737 34.180 32.500 -0.095 0.000 1.143 224 K HN 0.236 nan 8.250 nan 0.000 0.427 225 Y N -0.793 119.463 120.300 -0.073 0.000 2.425 225 Y HA 0.386 4.937 4.550 0.001 0.000 0.344 225 Y C 0.972 176.622 175.900 -0.417 0.000 0.969 225 Y CA -1.154 56.806 58.100 -0.233 0.000 1.052 225 Y CB 1.846 40.104 38.460 -0.336 0.000 1.215 225 Y HN 0.750 nan 8.280 nan 0.000 0.451 226 G N 1.953 110.603 108.800 -0.250 0.000 2.432 226 G HA2 0.294 4.254 3.960 0.001 0.000 0.239 226 G HA3 0.294 4.254 3.960 0.001 0.000 0.239 226 G C -1.225 173.063 174.900 -1.019 0.000 1.291 226 G CA -0.089 44.692 45.100 -0.531 0.000 0.863 226 G HN 0.408 nan 8.290 nan 0.000 0.560 227 F N 1.130 120.361 119.950 -1.198 0.000 2.411 227 F HA 0.466 4.993 4.527 0.001 0.000 0.352 227 F C 0.065 175.130 175.800 -1.226 0.000 1.123 227 F CA -0.451 56.807 58.000 -1.235 0.000 1.044 227 F CB 1.427 39.400 39.000 -1.713 0.000 1.135 227 F HN 0.393 nan 8.300 nan 0.000 0.461 228 Y N 0.148 120.032 120.300 -0.693 0.000 2.534 228 Y HA 0.582 5.133 4.550 0.001 0.000 0.338 228 Y C 0.494 176.167 175.900 -0.377 0.000 1.279 228 Y CA -1.095 56.593 58.100 -0.688 0.000 1.436 228 Y CB 0.587 38.285 38.460 -1.269 0.000 1.573 228 Y HN 0.270 nan 8.280 nan 0.000 0.567 229 T N 0.334 114.888 114.554 0.000 0.000 2.792 229 T HA 0.118 4.469 4.350 0.001 0.000 0.280 229 T C -0.775 174.136 174.700 0.353 0.000 0.990 229 T CA -0.633 61.573 62.100 0.177 0.000 0.960 229 T CB 0.210 69.192 68.868 0.191 0.000 0.939 229 T HN 0.448 nan 8.240 nan 0.000 0.439 230 H N 4.411 123.681 119.070 0.333 0.000 3.432 230 H HA 0.077 4.633 4.556 0.001 0.000 0.252 230 H C 1.300 176.797 175.328 0.281 0.000 1.397 230 H CA -0.213 56.080 56.048 0.408 0.000 1.549 230 H CB -0.183 29.761 29.762 0.303 0.000 1.699 230 H HN 0.406 nan 8.280 nan 0.000 0.523 231 V N 5.353 125.535 119.914 0.446 0.000 2.282 231 V HA -0.324 3.796 4.120 0.001 0.000 0.249 231 V C 2.248 178.555 176.094 0.354 0.000 1.057 231 V CA 1.862 64.370 62.300 0.347 0.000 1.032 231 V CB -0.925 31.095 31.823 0.327 0.000 0.645 231 V HN 0.517 nan 8.190 nan 0.000 0.447 232 F N 1.309 121.445 119.950 0.311 0.000 2.025 232 F HA -0.227 4.300 4.527 0.001 0.000 0.297 232 F C 2.700 178.586 175.800 0.144 0.000 1.132 232 F CA 2.132 60.274 58.000 0.236 0.000 1.191 232 F CB -0.637 38.519 39.000 0.261 0.000 0.963 232 F HN -0.090 nan 8.300 nan 0.000 0.481 233 R N 0.275 120.825 120.500 0.082 0.000 2.178 233 R HA -0.192 4.148 4.340 0.001 0.000 0.257 233 R C 1.401 177.565 176.300 -0.227 0.000 1.163 233 R CA 1.365 57.295 56.100 -0.285 0.000 0.981 233 R CB -0.848 29.183 30.300 -0.448 0.000 0.878 233 R HN 0.306 nan 8.270 nan 0.000 0.454 234 L N 1.114 122.285 121.223 -0.086 0.000 2.978 234 L HA 0.104 4.444 4.340 0.001 0.000 0.239 234 L C 1.624 178.519 176.870 0.041 0.000 1.293 234 L CA 0.176 55.005 54.840 -0.019 0.000 1.085 234 L CB 0.211 42.269 42.059 -0.001 0.000 1.432 234 L HN 0.106 nan 8.230 nan 0.000 0.512 235 K N 0.857 121.170 120.400 -0.144 0.000 2.044 235 K HA -0.107 4.213 4.320 0.001 0.000 0.204 235 K C 1.997 178.590 176.600 -0.011 0.000 1.049 235 K CA 0.924 57.173 56.287 -0.063 0.000 0.945 235 K CB 0.336 32.761 32.500 -0.125 0.000 0.724 235 K HN 0.071 nan 8.250 nan 0.000 0.440 236 K N -0.259 120.104 120.400 -0.062 0.000 2.077 236 K HA -0.250 4.071 4.320 0.001 0.000 0.213 236 K C 1.941 178.581 176.600 0.067 0.000 1.051 236 K CA 2.221 58.498 56.287 -0.017 0.000 0.929 236 K CB -0.358 32.119 32.500 -0.038 0.000 0.715 236 K HN 0.414 nan 8.250 nan 0.000 0.451 237 W N 1.295 122.570 121.300 -0.042 0.000 2.409 237 W HA -0.081 4.579 4.660 0.001 0.000 0.299 237 W C 1.473 177.962 176.519 -0.049 0.000 1.203 237 W CA 0.909 58.254 57.345 0.000 0.000 1.298 237 W CB -0.202 29.350 29.460 0.154 0.000 1.127 237 W HN -0.030 nan 8.180 nan 0.000 0.528 238 I N 1.441 122.098 120.570 0.145 0.000 2.185 238 I HA -0.378 3.793 4.170 0.001 0.000 0.246 238 I C 2.687 178.592 176.117 -0.354 0.000 1.088 238 I CA 2.105 63.306 61.300 -0.165 0.000 1.347 238 I CB -0.811 37.217 38.000 0.048 0.000 1.041 238 I HN 0.238 nan 8.210 nan 0.000 0.415 239 Q N 1.753 121.414 119.800 -0.233 0.000 2.360 239 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 239 Q C 1.732 177.522 176.000 -0.350 0.000 0.915 239 Q CA 0.751 56.381 55.803 -0.289 0.000 0.943 239 Q CB -0.146 28.484 28.738 -0.181 0.000 1.064 239 Q HN 0.469 nan 8.270 nan 0.000 0.511 240 K N 1.025 121.209 120.400 -0.360 0.000 2.148 240 K HA -0.081 4.239 4.320 0.001 0.000 0.204 240 K C 1.819 178.072 176.600 -0.578 0.000 1.050 240 K CA 1.489 57.553 56.287 -0.370 0.000 0.942 240 K CB 0.177 32.512 32.500 -0.276 0.000 0.724 240 K HN 0.199 nan 8.250 nan 0.000 0.446 241 V N -0.721 118.712 119.914 -0.802 0.000 3.125 241 V HA 0.033 4.153 4.120 0.001 0.000 0.249 241 V C 1.780 177.186 176.094 -1.147 0.000 1.113 241 V CA 0.363 61.959 62.300 -1.172 0.000 1.106 241 V CB -0.120 31.048 31.823 -1.093 0.000 0.768 241 V HN 0.158 nan 8.190 nan 0.000 0.468 242 I N 2.230 122.162 120.570 -1.064 0.000 2.928 242 I HA 0.040 4.210 4.170 0.001 0.000 0.266 242 I C 1.038 176.809 176.117 -0.578 0.000 1.234 242 I CA 1.420 62.002 61.300 -1.196 0.000 1.483 242 I CB -0.612 36.643 38.000 -1.241 0.000 1.097 242 I HN 0.546 nan 8.210 nan 0.000 0.455 243 D N 0.532 120.630 120.400 -0.503 0.000 3.088 243 D HA 0.148 4.789 4.640 0.001 0.000 0.310 243 D C 0.741 176.852 176.300 -0.315 0.000 1.351 243 D CA -0.116 53.697 54.000 -0.310 0.000 0.921 243 D CB 0.844 41.497 40.800 -0.245 0.000 1.045 243 D HN 0.066 nan 8.370 nan 0.000 0.504 244 Q N -0.263 119.334 119.800 -0.338 0.000 2.273 244 Q HA 0.126 4.466 4.340 0.001 0.000 0.167 244 Q C -0.624 175.302 176.000 -0.123 0.000 0.686 244 Q CA 0.561 56.124 55.803 -0.399 0.000 0.898 244 Q CB 0.674 28.830 28.738 -0.970 0.000 1.202 244 Q HN 0.352 nan 8.270 nan 0.000 0.365 245 F N -0.618 119.335 119.950 0.005 0.000 2.632 245 F HA 0.784 5.311 4.527 0.001 0.000 0.378 245 F C 0.007 175.994 175.800 0.311 0.000 1.478 245 F CA -0.748 57.323 58.000 0.117 0.000 1.089 245 F CB -0.039 39.032 39.000 0.119 0.000 1.917 245 F HN 0.011 nan 8.300 nan 0.000 0.538 246 G N -0.447 108.646 108.800 0.487 0.000 2.938 246 G HA2 0.575 4.536 3.960 0.001 0.000 0.258 246 G HA3 0.575 4.536 3.960 0.001 0.000 0.258 246 G C -1.234 174.010 174.900 0.574 0.000 1.356 246 G CA -0.485 45.091 45.100 0.794 0.000 1.052 246 G HN 0.255 nan 8.290 nan 0.000 0.550 247 E N 0.000 120.693 120.200 0.821 0.000 2.725 247 E HA 0.000 4.350 4.350 0.001 0.000 0.291 247 E CA 0.000 56.627 56.400 0.379 0.000 0.976 247 E CB 0.000 29.852 29.700 0.254 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440