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 1bmm_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 ETWKGQPSVL 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 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.327 61.300 0.045 0.000 1.566 16 I CB 0.000 38.009 38.000 0.015 0.000 1.214 17 V N 5.740 125.691 119.914 0.063 0.000 2.481 17 V HA 0.420 4.541 4.120 0.001 0.000 0.286 17 V C 0.736 176.869 176.094 0.065 0.000 1.042 17 V CA -0.373 61.964 62.300 0.061 0.000 0.928 17 V CB 1.295 33.157 31.823 0.064 0.000 0.986 17 V HN 0.843 nan 8.190 nan 0.000 0.462 18 E N 1.661 121.894 120.200 0.054 0.000 2.476 18 E HA -0.189 4.162 4.350 0.001 0.000 0.251 18 E C 0.510 177.142 176.600 0.053 0.000 1.130 18 E CA 1.024 57.454 56.400 0.050 0.000 0.736 18 E CB -1.193 28.539 29.700 0.054 0.000 1.298 18 E HN 1.010 nan 8.360 nan 0.000 0.400 19 G N -0.332 108.494 108.800 0.043 0.000 2.857 19 G HA2 0.736 4.696 3.960 0.001 0.000 0.217 19 G HA3 0.736 4.696 3.960 0.001 0.000 0.217 19 G C -0.054 174.858 174.900 0.020 0.000 1.357 19 G CA 0.344 45.466 45.100 0.035 0.000 1.033 19 G HN 0.377 nan 8.290 nan 0.000 0.571 20 S N -1.559 114.145 115.700 0.007 0.000 2.685 20 S HA 0.475 4.946 4.470 0.001 0.000 0.282 20 S C -1.398 173.193 174.600 -0.015 0.000 1.159 20 S CA -0.848 57.353 58.200 0.002 0.000 0.833 20 S CB 1.891 65.097 63.200 0.010 0.000 1.151 20 S HN 0.461 nan 8.310 nan 0.000 0.485 21 D N 1.166 121.563 120.400 -0.005 0.000 2.414 21 D HA 0.450 5.091 4.640 0.001 0.000 0.242 21 D C 0.371 176.674 176.300 0.006 0.000 1.129 21 D CA 0.409 54.404 54.000 -0.008 0.000 0.885 21 D CB 1.282 42.101 40.800 0.031 0.000 1.198 21 D HN 0.793 nan 8.370 nan 0.000 0.437 22 A N 2.624 125.444 122.820 0.001 0.000 2.304 22 A HA 0.224 4.544 4.320 0.001 0.000 0.271 22 A C 0.339 178.005 177.584 0.137 0.000 1.091 22 A CA -0.418 51.630 52.037 0.018 0.000 0.812 22 A CB 0.669 19.637 19.000 -0.052 0.000 1.056 22 A HN 0.532 nan 8.150 nan 0.000 0.489 23 E N 0.184 120.401 120.200 0.028 0.000 2.319 23 E HA 0.319 4.670 4.350 0.001 0.000 0.268 23 E C -0.845 175.713 176.600 -0.070 0.000 1.050 23 E CA -0.558 55.832 56.400 -0.017 0.000 0.878 23 E CB 1.015 30.687 29.700 -0.045 0.000 1.066 23 E HN 0.513 nan 8.360 nan 0.000 0.406 24 I N 1.897 122.368 120.570 -0.165 0.000 2.741 24 I HA -0.031 4.140 4.170 0.001 0.000 0.288 24 I C 1.368 177.460 176.117 -0.042 0.000 1.192 24 I CA 1.534 62.725 61.300 -0.181 0.000 1.426 24 I CB 0.072 37.953 38.000 -0.197 0.000 1.367 24 I HN 0.832 nan 8.210 nan 0.000 0.563 25 G N 5.012 113.821 108.800 0.015 0.000 2.155 25 G HA2 -0.361 3.600 3.960 0.001 0.000 0.257 25 G HA3 -0.361 3.600 3.960 0.001 0.000 0.257 25 G C 1.037 175.801 174.900 -0.226 0.000 0.983 25 G CA 0.596 45.668 45.100 -0.046 0.000 0.676 25 G HN 0.639 nan 8.290 nan 0.000 0.528 26 M N -0.262 119.199 119.600 -0.232 0.000 2.254 26 M HA 0.202 4.682 4.480 0.001 0.000 0.265 26 M C 1.088 177.037 176.300 -0.585 0.000 1.066 26 M CA 1.770 56.875 55.300 -0.324 0.000 1.123 26 M CB 0.278 32.753 32.600 -0.209 0.000 1.388 26 M HN 0.151 nan 8.290 nan 0.000 0.425 27 S N 1.071 116.400 115.700 -0.617 0.000 2.062 27 S HA 0.321 4.792 4.470 0.001 0.000 0.163 27 S C -1.968 172.041 174.600 -0.986 0.000 1.612 27 S CA -1.127 56.480 58.200 -0.989 0.000 1.251 27 S CB 0.802 63.663 63.200 -0.564 0.000 1.174 27 S HN 0.290 nan 8.310 nan 0.000 0.428 28 P HA 0.024 nan 4.420 nan 0.000 0.239 28 P C 0.364 177.484 177.300 -0.300 0.000 1.184 28 P CA 0.374 63.157 63.100 -0.530 0.000 0.760 28 P CB -0.240 31.230 31.700 -0.384 0.000 0.884 29 W N -1.544 119.756 121.300 0.001 0.000 3.103 29 W HA 0.447 5.109 4.660 0.002 0.000 0.325 29 W C 0.541 177.098 176.519 0.064 0.000 1.170 29 W CA -0.588 56.775 57.345 0.030 0.000 1.712 29 W CB -1.235 28.231 29.460 0.011 0.000 1.068 29 W HN -0.204 nan 8.180 nan 0.000 0.592 30 Q N 2.452 122.265 119.800 0.021 0.000 2.274 30 Q HA 0.321 4.662 4.340 0.001 0.000 0.280 30 Q C -0.662 175.466 176.000 0.213 0.000 1.047 30 Q CA 0.367 56.234 55.803 0.106 0.000 0.907 30 Q CB 0.867 29.560 28.738 -0.076 0.000 1.171 30 Q HN 0.116 nan 8.270 nan 0.000 0.381 31 V N 5.169 125.244 119.914 0.270 0.000 2.960 31 V HA 0.521 4.642 4.120 0.001 0.000 0.315 31 V C -0.443 175.860 176.094 0.348 0.000 1.087 31 V CA -0.971 61.496 62.300 0.278 0.000 0.982 31 V CB 2.100 34.058 31.823 0.225 0.000 1.039 31 V HN 0.928 nan 8.190 nan 0.000 0.437 32 M N 3.334 123.091 119.600 0.262 0.000 2.253 32 M HA 0.574 5.054 4.480 0.001 0.000 0.314 32 M C -2.014 174.382 176.300 0.161 0.000 1.019 32 M CA -0.812 54.613 55.300 0.208 0.000 0.932 32 M CB 1.443 34.005 32.600 -0.065 0.000 1.606 32 M HN 0.473 nan 8.290 nan 0.000 0.430 33 L N 5.993 127.322 121.223 0.176 0.000 2.261 33 L HA 0.407 4.748 4.340 0.001 0.000 0.289 33 L C -1.185 175.801 176.870 0.192 0.000 1.059 33 L CA 0.393 55.323 54.840 0.150 0.000 0.816 33 L CB 0.528 42.652 42.059 0.109 0.000 1.191 33 L HN 0.520 nan 8.230 nan 0.000 0.431 34 F N 4.202 124.147 119.950 -0.008 0.000 2.460 34 F HA 0.520 5.048 4.527 0.001 0.000 0.341 34 F C 0.556 176.341 175.800 -0.024 0.000 1.130 34 F CA -0.710 57.272 58.000 -0.030 0.000 0.962 34 F CB 0.857 39.824 39.000 -0.056 0.000 1.171 34 F HN 0.488 nan 8.300 nan 0.000 0.436 35 R N 2.140 122.372 120.500 -0.446 0.000 2.983 35 R HA 0.347 4.688 4.340 0.001 0.000 0.241 35 R C -0.213 175.778 176.300 -0.514 0.000 1.202 35 R CA -0.265 55.611 56.100 -0.373 0.000 1.080 35 R CB 0.329 30.448 30.300 -0.302 0.000 1.019 35 R HN 0.660 nan 8.270 nan 0.000 0.527 36 S N 2.300 117.912 115.700 -0.147 0.000 2.571 36 S HA 0.101 4.572 4.470 0.001 0.000 0.297 36 S C -2.103 172.430 174.600 -0.112 0.000 1.234 36 S CA -0.903 57.227 58.200 -0.116 0.000 1.120 36 S CB 0.462 63.616 63.200 -0.076 0.000 0.923 36 S HN 0.387 nan 8.310 nan 0.000 0.504 37 P HA 0.166 nan 4.420 nan 0.000 0.273 37 P C -0.420 176.747 177.300 -0.223 0.000 1.250 37 P CA -0.560 62.465 63.100 -0.125 0.000 0.793 37 P CB 0.435 32.079 31.700 -0.094 0.000 1.011 38 Q N 1.418 121.084 119.800 -0.222 0.000 2.323 38 Q HA 0.191 4.532 4.340 0.001 0.000 0.257 38 Q C 0.041 175.744 176.000 -0.495 0.000 1.022 38 Q CA 0.271 55.812 55.803 -0.436 0.000 0.919 38 Q CB 0.272 28.959 28.738 -0.084 0.000 1.220 38 Q HN 0.480 nan 8.270 nan 0.000 0.427 39 E N 2.173 121.811 120.200 -0.937 0.000 2.388 39 E HA 0.278 4.629 4.350 0.001 0.000 0.280 39 E C -1.409 175.032 176.600 -0.266 0.000 1.019 39 E CA -0.882 55.296 56.400 -0.370 0.000 0.806 39 E CB 0.792 30.396 29.700 -0.159 0.000 1.246 39 E HN 0.411 nan 8.360 nan 0.000 0.443 40 L N 2.611 123.926 121.223 0.152 0.000 2.462 40 L HA 0.066 4.407 4.340 0.001 0.000 0.272 40 L C -0.239 176.687 176.870 0.094 0.000 1.166 40 L CA -0.278 54.693 54.840 0.219 0.000 0.880 40 L CB 0.508 42.673 42.059 0.176 0.000 1.142 40 L HN 0.687 nan 8.230 nan 0.000 0.473 41 L N 5.120 126.397 121.223 0.090 0.000 2.286 41 L HA 0.268 4.608 4.340 0.001 0.000 0.203 41 L C 0.319 177.239 176.870 0.083 0.000 1.068 41 L CA 0.810 55.683 54.840 0.054 0.000 0.811 41 L CB 0.169 42.241 42.059 0.022 0.000 0.989 41 L HN 0.743 nan 8.230 nan 0.000 0.467 42 c N -3.381 115.291 118.600 0.119 0.000 3.253 42 c HA 0.631 5.201 4.570 0.001 0.000 0.361 42 c C 0.270 174.476 174.090 0.193 0.000 1.498 42 c CA -0.781 55.623 56.329 0.124 0.000 1.163 42 c CB 0.833 43.373 42.510 0.050 0.000 1.687 42 c HN 0.399 nan 8.230 nan 0.000 0.430 43 G N -0.242 108.669 108.800 0.185 0.000 2.601 43 G HA2 0.943 4.904 3.960 0.001 0.000 0.317 43 G HA3 0.943 4.904 3.960 0.001 0.000 0.317 43 G C -0.682 174.331 174.900 0.188 0.000 1.246 43 G CA 0.403 45.644 45.100 0.234 0.000 1.012 43 G HN 1.712 nan 8.290 nan 0.000 0.494 44 A N -1.012 121.935 122.820 0.211 0.000 2.573 44 A HA 0.888 5.209 4.320 0.001 0.000 0.310 44 A C -0.720 177.001 177.584 0.229 0.000 1.142 44 A CA 0.151 52.309 52.037 0.201 0.000 0.620 44 A CB 0.960 20.075 19.000 0.192 0.000 1.382 44 A HN 2.105 nan 8.150 nan 0.000 0.545 45 S N -0.560 115.281 115.700 0.235 0.000 2.562 45 S HA 0.573 5.043 4.470 0.001 0.000 0.274 45 S C -1.051 173.704 174.600 0.259 0.000 1.160 45 S CA -0.539 57.824 58.200 0.271 0.000 0.933 45 S CB 0.904 64.266 63.200 0.271 0.000 1.100 45 S HN 0.987 nan 8.310 nan 0.000 0.468 46 L N 2.832 124.225 121.223 0.284 0.000 2.477 46 L HA 0.242 4.582 4.340 0.001 0.000 0.272 46 L C 0.141 177.147 176.870 0.228 0.000 1.157 46 L CA 0.009 55.005 54.840 0.260 0.000 0.889 46 L CB 0.535 42.750 42.059 0.260 0.000 1.158 46 L HN 0.843 nan 8.230 nan 0.000 0.473 47 I N 2.170 122.875 120.570 0.225 0.000 4.181 47 I HA 0.085 4.256 4.170 0.001 0.000 0.331 47 I C 0.686 176.913 176.117 0.184 0.000 1.312 47 I CA 0.522 61.929 61.300 0.178 0.000 1.146 47 I CB 0.611 38.722 38.000 0.185 0.000 1.074 47 I HN 0.647 nan 8.210 nan 0.000 0.402 48 S N -0.832 115.020 115.700 0.253 0.000 2.761 48 S HA 0.133 4.604 4.470 0.001 0.000 0.290 48 S C -0.620 174.212 174.600 0.387 0.000 1.222 48 S CA 0.135 58.514 58.200 0.299 0.000 0.954 48 S CB 0.141 63.535 63.200 0.323 0.000 1.281 48 S HN 0.193 nan 8.310 nan 0.000 0.527 49 D N 0.177 120.768 120.400 0.317 0.000 2.350 49 D HA 0.185 4.826 4.640 0.001 0.000 0.213 49 D C 1.043 177.368 176.300 0.042 0.000 1.031 49 D CA 0.137 54.206 54.000 0.114 0.000 0.861 49 D CB -0.020 40.625 40.800 -0.258 0.000 0.926 49 D HN 0.421 nan 8.370 nan 0.000 0.520 50 R N -1.468 119.075 120.500 0.072 0.000 2.519 50 R HA 0.203 4.544 4.340 0.001 0.000 0.375 50 R C -1.146 174.980 176.300 -0.290 0.000 0.926 50 R CA -0.429 55.602 56.100 -0.116 0.000 1.166 50 R CB 0.657 30.843 30.300 -0.189 0.000 1.626 50 R HN -0.053 nan 8.270 nan 0.000 0.529 51 W N 0.241 121.600 121.300 0.099 0.000 2.839 51 W HA 0.504 5.165 4.660 0.001 0.000 0.334 51 W C -0.819 175.775 176.519 0.124 0.000 1.064 51 W CA -0.696 56.710 57.345 0.102 0.000 1.236 51 W CB 1.993 31.493 29.460 0.066 0.000 1.405 51 W HN -0.342 nan 8.180 nan 0.000 0.478 52 V N 4.507 124.633 119.914 0.354 0.000 2.628 52 V HA 0.469 4.589 4.120 0.001 0.000 0.306 52 V C -0.962 175.308 176.094 0.294 0.000 1.045 52 V CA -1.092 61.375 62.300 0.279 0.000 0.905 52 V CB 1.773 33.721 31.823 0.209 0.000 0.997 52 V HN 0.330 nan 8.190 nan 0.000 0.436 53 L N 4.104 125.480 121.223 0.256 0.000 2.296 53 L HA 0.815 5.156 4.340 0.001 0.000 0.286 53 L C -0.019 176.980 176.870 0.215 0.000 1.023 53 L CA 0.865 55.853 54.840 0.248 0.000 0.812 53 L CB 1.692 43.888 42.059 0.229 0.000 1.223 53 L HN 0.868 nan 8.230 nan 0.000 0.421 54 T N 3.120 117.793 114.554 0.200 0.000 2.716 54 T HA 0.856 5.207 4.350 0.001 0.000 0.286 54 T C -1.289 173.471 174.700 0.100 0.000 1.052 54 T CA -0.125 62.058 62.100 0.138 0.000 1.024 54 T CB 1.388 70.323 68.868 0.112 0.000 1.349 54 T HN 0.785 nan 8.240 nan 0.000 0.525 55 A N 0.855 123.677 122.820 0.004 0.000 2.290 55 A HA 0.728 5.049 4.320 0.001 0.000 0.310 55 A C 1.508 179.004 177.584 -0.146 0.000 1.202 55 A CA 0.144 52.146 52.037 -0.059 0.000 0.837 55 A CB 0.376 19.291 19.000 -0.143 0.000 1.139 55 A HN 1.256 nan 8.150 nan 0.000 0.509 56 A N 1.734 124.447 122.820 -0.178 0.000 1.940 56 A HA -0.270 4.051 4.320 0.001 0.000 0.221 56 A C 1.823 179.205 177.584 -0.336 0.000 1.190 56 A CA 2.190 53.989 52.037 -0.398 0.000 0.647 56 A CB -1.218 17.193 19.000 -0.981 0.000 0.821 56 A HN 1.178 nan 8.150 nan 0.000 0.457 57 H N -1.912 117.029 119.070 -0.214 0.000 2.561 57 H HA -0.037 4.520 4.556 0.001 0.000 0.278 57 H C 1.728 177.070 175.328 0.024 0.000 1.014 57 H CA 1.204 57.261 56.048 0.014 0.000 1.211 57 H CB -0.650 29.206 29.762 0.156 0.000 1.365 57 H HN 0.464 nan 8.280 nan 0.000 0.594 58 c N 1.137 119.607 118.600 -0.216 0.000 2.464 58 c HA 0.218 4.788 4.570 0.001 0.000 0.278 58 c C 1.470 175.539 174.090 -0.034 0.000 1.375 58 c CA -0.249 56.001 56.329 -0.131 0.000 1.761 58 c CB -0.489 41.936 42.510 -0.142 0.000 1.944 58 c HN 0.354 nan 8.230 nan 0.000 0.509 59 L N 0.783 121.985 121.223 -0.035 0.000 2.352 59 L HA 0.434 4.774 4.340 0.001 0.000 0.269 59 L C 0.732 177.600 176.870 -0.003 0.000 1.034 59 L CA -0.139 54.692 54.840 -0.014 0.000 0.806 59 L CB 0.787 42.841 42.059 -0.008 0.000 1.244 59 L HN 0.160 nan 8.230 nan 0.000 0.447 60 T N -3.009 111.527 114.554 -0.031 0.000 2.862 60 T HA 0.241 4.591 4.350 0.001 0.000 0.276 60 T C 0.776 175.455 174.700 -0.035 0.000 0.974 60 T CA -0.623 61.457 62.100 -0.034 0.000 0.966 60 T CB 1.404 70.251 68.868 -0.035 0.000 1.072 60 T HN 0.571 nan 8.240 nan 0.000 0.538 61 E N 0.824 120.998 120.200 -0.044 0.000 2.058 61 E HA -0.134 4.217 4.350 0.001 0.000 0.194 61 E C 1.844 178.424 176.600 -0.034 0.000 0.997 61 E CA 1.923 58.297 56.400 -0.044 0.000 0.801 61 E CB -0.549 29.114 29.700 -0.061 0.000 0.746 61 E HN 0.883 nan 8.360 nan 0.000 0.450 62 N N 0.533 119.212 118.700 -0.035 0.000 2.571 62 N HA -0.083 4.658 4.740 0.001 0.000 0.189 62 N C 0.702 176.193 175.510 -0.031 0.000 1.154 62 N CA 0.660 53.692 53.050 -0.030 0.000 0.907 62 N CB 0.177 38.646 38.487 -0.030 0.000 0.977 62 N HN 0.014 nan 8.380 nan 0.000 0.449 63 D N -0.043 120.336 120.400 -0.034 0.000 2.347 63 D HA 0.065 4.706 4.640 0.001 0.000 0.215 63 D C 0.334 176.606 176.300 -0.045 0.000 0.976 63 D CA 0.636 54.611 54.000 -0.041 0.000 0.884 63 D CB 0.234 41.010 40.800 -0.041 0.000 0.915 63 D HN 0.342 nan 8.370 nan 0.000 0.526 64 L N -2.755 118.451 121.223 -0.028 0.000 2.654 64 L HA 0.543 4.884 4.340 0.001 0.000 0.257 64 L C -1.153 175.728 176.870 0.018 0.000 1.093 64 L CA -1.120 53.711 54.840 -0.016 0.000 0.903 64 L CB 1.404 43.454 42.059 -0.015 0.000 1.520 64 L HN -0.373 nan 8.230 nan 0.000 0.402 65 L N 0.228 121.487 121.223 0.060 0.000 2.371 65 L HA 0.801 5.141 4.340 0.001 0.000 0.262 65 L C -1.106 175.831 176.870 0.111 0.000 1.006 65 L CA -1.154 53.739 54.840 0.088 0.000 0.818 65 L CB 2.393 44.526 42.059 0.123 0.000 1.354 65 L HN 0.417 nan 8.230 nan 0.000 0.415 66 V N 2.395 122.361 119.914 0.087 0.000 2.357 66 V HA 0.461 4.581 4.120 0.001 0.000 0.284 66 V C -0.593 175.547 176.094 0.077 0.000 1.018 66 V CA -0.436 61.920 62.300 0.092 0.000 0.841 66 V CB 1.584 33.457 31.823 0.084 0.000 0.991 66 V HN 0.662 nan 8.190 nan 0.000 0.437 67 R N 6.657 127.196 120.500 0.064 0.000 2.337 67 R HA 0.664 5.004 4.340 0.001 0.000 0.319 67 R C -1.042 175.290 176.300 0.053 0.000 0.954 67 R CA -0.440 55.673 56.100 0.023 0.000 0.840 67 R CB 1.478 31.731 30.300 -0.078 0.000 1.164 67 R HN 0.546 nan 8.270 nan 0.000 0.472 68 I N 0.538 121.157 120.570 0.081 0.000 2.707 68 I HA 0.519 4.689 4.170 0.001 0.000 0.309 68 I C 1.170 177.349 176.117 0.104 0.000 1.001 68 I CA -0.462 60.910 61.300 0.120 0.000 1.129 68 I CB 1.913 39.998 38.000 0.142 0.000 1.308 68 I HN 0.848 nan 8.210 nan 0.000 0.466 69 G N 2.621 111.498 108.800 0.128 0.000 2.194 69 G HA2 -0.211 3.750 3.960 0.001 0.000 0.236 69 G HA3 -0.211 3.750 3.960 0.001 0.000 0.236 69 G C 0.258 175.203 174.900 0.074 0.000 0.987 69 G CA -0.426 44.745 45.100 0.119 0.000 0.635 69 G HN 0.572 nan 8.290 nan 0.000 0.520 70 K N -0.695 119.768 120.400 0.104 0.000 2.276 70 K HA 0.513 4.833 4.320 0.001 0.000 0.259 70 K C 0.767 177.554 176.600 0.312 0.000 1.001 70 K CA 0.388 56.742 56.287 0.113 0.000 0.927 70 K CB 0.859 33.340 32.500 -0.032 0.000 0.969 70 K HN 0.424 nan 8.250 nan 0.000 0.490 71 H N -0.533 118.632 119.070 0.159 0.000 1.855 71 H HA 0.089 4.646 4.556 0.001 0.000 0.178 71 H C 0.125 175.635 175.328 0.303 0.000 0.923 71 H CA 0.224 56.391 56.048 0.199 0.000 0.993 71 H CB 0.211 29.983 29.762 0.016 0.000 1.078 71 H HN 0.490 nan 8.280 nan 0.000 0.349 72 S N 0.700 116.473 115.700 0.121 0.000 2.572 72 S HA 0.066 4.536 4.470 0.001 0.000 0.279 72 S C 1.463 175.999 174.600 -0.106 0.000 1.341 72 S CA -0.033 58.176 58.200 0.014 0.000 1.043 72 S CB 0.874 64.069 63.200 -0.008 0.000 0.887 72 S HN 0.554 nan 8.310 nan 0.000 0.516 73 R N 1.433 121.851 120.500 -0.137 0.000 2.062 73 R HA -0.038 4.303 4.340 0.001 0.000 0.226 73 R C 1.917 177.993 176.300 -0.372 0.000 1.125 73 R CA 1.907 57.742 56.100 -0.442 0.000 0.966 73 R CB -0.775 29.457 30.300 -0.112 0.000 0.861 73 R HN 0.854 nan 8.270 nan 0.000 0.433 74 T N -2.072 112.372 114.554 -0.185 0.000 3.037 74 T HA 0.193 4.544 4.350 0.001 0.000 0.251 74 T C 1.039 175.666 174.700 -0.122 0.000 1.079 74 T CA -0.260 61.760 62.100 -0.135 0.000 1.067 74 T CB 0.087 68.923 68.868 -0.053 0.000 0.948 74 T HN 0.042 nan 8.240 nan 0.000 0.496 75 R N 0.745 121.177 120.500 -0.114 0.000 2.390 75 R HA 0.400 4.740 4.340 0.001 0.000 0.291 75 R C -0.396 175.853 176.300 -0.085 0.000 1.070 75 R CA -0.647 55.406 56.100 -0.077 0.000 1.014 75 R CB 0.372 30.631 30.300 -0.069 0.000 1.007 75 R HN 0.354 nan 8.270 nan 0.000 0.466 76 Y N 2.566 122.779 120.300 -0.146 0.000 2.378 76 Y HA 0.240 4.791 4.550 0.001 0.000 0.351 76 Y C 0.791 176.623 175.900 -0.113 0.000 1.351 76 Y CA -0.382 57.627 58.100 -0.152 0.000 1.616 76 Y CB 0.755 39.140 38.460 -0.125 0.000 1.622 76 Y HN 0.620 nan 8.280 nan 0.000 0.568 77 R N -0.615 119.378 120.500 -0.845 0.000 3.319 77 R HA 0.262 4.603 4.340 0.001 0.000 0.126 77 R C -0.562 175.547 176.300 -0.318 0.000 1.797 77 R CA 0.103 55.805 56.100 -0.664 0.000 1.391 77 R CB -0.110 30.001 30.300 -0.315 0.000 1.312 77 R HN 0.646 nan 8.270 nan 0.000 0.455 78 N N 0.797 119.386 118.700 -0.185 0.000 3.209 78 N HA 0.269 5.010 4.740 0.001 0.000 0.309 78 N C -0.214 175.248 175.510 -0.080 0.000 1.384 78 N CA 0.267 53.263 53.050 -0.091 0.000 1.173 78 N CB 0.769 39.232 38.487 -0.040 0.000 1.460 78 N HN 0.336 nan 8.380 nan 0.000 0.534 79 I N -1.265 119.232 120.570 -0.122 0.000 4.199 79 I HA 0.025 4.196 4.170 0.001 0.000 0.280 79 I C 0.694 176.775 176.117 -0.059 0.000 1.122 79 I CA -0.079 61.149 61.300 -0.120 0.000 1.318 79 I CB 0.423 38.238 38.000 -0.308 0.000 1.737 79 I HN 0.184 nan 8.210 nan 0.000 0.428 80 E N 2.670 122.804 120.200 -0.111 0.000 2.342 80 E HA 0.414 4.764 4.350 0.001 0.000 0.257 80 E C -0.769 175.837 176.600 0.012 0.000 1.150 80 E CA -0.453 55.921 56.400 -0.043 0.000 0.926 80 E CB 1.258 30.911 29.700 -0.078 0.000 1.074 80 E HN -0.121 nan 8.360 nan 0.000 0.449 81 K N 1.416 121.845 120.400 0.048 0.000 2.565 81 K HA 0.408 4.729 4.320 0.001 0.000 0.249 81 K C -1.408 175.230 176.600 0.064 0.000 0.958 81 K CA -0.257 56.069 56.287 0.065 0.000 0.806 81 K CB 1.526 34.069 32.500 0.071 0.000 1.194 81 K HN 0.510 nan 8.250 nan 0.000 0.434 82 I N 2.678 123.287 120.570 0.066 0.000 2.336 82 I HA 0.381 4.552 4.170 0.001 0.000 0.292 82 I C -0.306 175.835 176.117 0.041 0.000 0.991 82 I CA -0.311 61.020 61.300 0.051 0.000 1.227 82 I CB 1.661 39.688 38.000 0.045 0.000 1.366 82 I HN 0.535 nan 8.210 nan 0.000 0.466 83 S N 6.462 122.185 115.700 0.039 0.000 2.568 83 S HA 0.710 5.181 4.470 0.001 0.000 0.293 83 S C -0.507 174.104 174.600 0.018 0.000 1.089 83 S CA -1.096 57.117 58.200 0.022 0.000 0.945 83 S CB 1.986 65.197 63.200 0.019 0.000 1.077 83 S HN 0.418 nan 8.310 nan 0.000 0.485 84 M N 1.830 121.431 119.600 0.001 0.000 2.409 84 M HA 0.438 4.919 4.480 0.001 0.000 0.329 84 M C -1.241 175.047 176.300 -0.020 0.000 1.180 84 M CA -0.741 54.556 55.300 -0.005 0.000 1.053 84 M CB 0.458 33.051 32.600 -0.013 0.000 1.586 84 M HN 0.455 nan 8.290 nan 0.000 0.461 85 L N 0.916 122.126 121.223 -0.020 0.000 2.334 85 L HA 0.301 4.642 4.340 0.001 0.000 0.277 85 L C 1.114 177.951 176.870 -0.055 0.000 1.075 85 L CA 0.070 54.887 54.840 -0.038 0.000 0.804 85 L CB 0.386 42.432 42.059 -0.021 0.000 1.174 85 L HN 0.780 nan 8.230 nan 0.000 0.438 86 E N 1.197 121.350 120.200 -0.078 0.000 2.057 86 E HA 0.082 4.432 4.350 0.001 0.000 0.191 86 E C 0.294 176.841 176.600 -0.089 0.000 0.959 86 E CA 0.476 56.830 56.400 -0.076 0.000 0.828 86 E CB 0.571 30.220 29.700 -0.085 0.000 0.800 86 E HN 0.392 nan 8.360 nan 0.000 0.460 87 K N 0.482 120.815 120.400 -0.112 0.000 2.443 87 K HA 0.477 4.798 4.320 0.001 0.000 0.251 87 K C -1.322 175.109 176.600 -0.282 0.000 0.972 87 K CA -0.760 55.388 56.287 -0.232 0.000 0.833 87 K CB 1.724 34.062 32.500 -0.271 0.000 1.317 87 K HN 0.092 nan 8.250 nan 0.000 0.441 88 I N 2.749 123.072 120.570 -0.411 0.000 2.466 88 I HA 0.302 4.473 4.170 0.001 0.000 0.289 88 I C -1.183 174.734 176.117 -0.333 0.000 1.026 88 I CA -0.925 60.248 61.300 -0.211 0.000 1.078 88 I CB 1.389 39.353 38.000 -0.061 0.000 1.249 88 I HN 0.420 nan 8.210 nan 0.000 0.429 89 Y N 6.734 127.209 120.300 0.291 0.000 2.388 89 Y HA 0.470 5.021 4.550 0.001 0.000 0.328 89 Y C 0.091 176.291 175.900 0.499 0.000 0.963 89 Y CA -0.643 57.683 58.100 0.376 0.000 1.240 89 Y CB 1.186 39.881 38.460 0.391 0.000 1.118 89 Y HN 0.390 nan 8.280 nan 0.000 0.484 90 I N 2.923 123.769 120.570 0.460 0.000 2.566 90 I HA 0.312 4.482 4.170 0.001 0.000 0.303 90 I C -0.158 176.066 176.117 0.178 0.000 0.983 90 I CA -0.734 60.748 61.300 0.303 0.000 1.235 90 I CB 1.281 39.359 38.000 0.132 0.000 1.386 90 I HN 0.709 nan 8.210 nan 0.000 0.494 91 H N 7.583 126.449 119.070 -0.341 0.000 3.004 91 H HA 0.139 4.695 4.556 0.001 0.000 0.316 91 H C -1.849 173.370 175.328 -0.181 0.000 1.014 91 H CA -0.528 55.092 56.048 -0.715 0.000 1.454 91 H CB 1.007 30.268 29.762 -0.836 0.000 1.472 91 H HN 0.360 nan 8.280 nan 0.000 0.571 92 P HA -0.127 nan 4.420 nan 0.000 0.218 92 P C 0.460 177.861 177.300 0.168 0.000 1.148 92 P CA 1.398 64.560 63.100 0.103 0.000 0.822 92 P CB 0.313 32.045 31.700 0.054 0.000 0.784 93 R N -2.201 118.469 120.500 0.284 0.000 2.466 93 R HA 0.125 4.466 4.340 0.001 0.000 0.279 93 R C 0.205 176.524 176.300 0.032 0.000 0.976 93 R CA -0.553 55.615 56.100 0.114 0.000 1.081 93 R CB -0.371 29.969 30.300 0.068 0.000 1.215 93 R HN 0.221 nan 8.270 nan 0.000 0.546 94 Y N 1.871 122.159 120.300 -0.020 0.000 2.702 94 Y HA -0.034 4.517 4.550 0.001 0.000 0.336 94 Y C -0.119 175.743 175.900 -0.064 0.000 1.235 94 Y CA -0.228 57.849 58.100 -0.038 0.000 1.492 94 Y CB 0.335 38.836 38.460 0.068 0.000 1.308 94 Y HN -0.087 nan 8.280 nan 0.000 0.589 95 N N 7.862 126.252 118.700 -0.516 0.000 2.623 95 N HA 0.089 4.830 4.740 0.001 0.000 0.256 95 N C -0.857 174.219 175.510 -0.724 0.000 1.045 95 N CA -0.538 52.111 53.050 -0.668 0.000 0.863 95 N CB 0.284 38.537 38.487 -0.390 0.000 1.182 95 N HN 0.900 nan 8.380 nan 0.000 0.523 96 W N 4.200 125.022 121.300 -0.796 0.000 3.040 96 W HA 0.288 4.949 4.660 0.001 0.000 0.444 96 W C 0.429 176.776 176.519 -0.287 0.000 0.793 96 W CA -0.560 56.493 57.345 -0.486 0.000 2.104 96 W CB -0.626 28.607 29.460 -0.377 0.000 1.060 96 W HN 0.421 nan 8.180 nan 0.000 0.842 97 E N 2.731 122.723 120.200 -0.346 0.000 2.241 97 E HA -0.354 3.997 4.350 0.001 0.000 0.244 97 E C 1.309 177.717 176.600 -0.320 0.000 1.070 97 E CA 2.909 59.137 56.400 -0.286 0.000 0.998 97 E CB -0.401 29.141 29.700 -0.264 0.000 0.879 97 E HN 0.382 nan 8.360 nan 0.000 0.501 98 N N -0.670 117.828 118.700 -0.335 0.000 2.170 98 N HA 0.146 4.887 4.740 0.001 0.000 0.222 98 N C 0.170 175.414 175.510 -0.443 0.000 1.218 98 N CA -0.015 52.773 53.050 -0.437 0.000 0.889 98 N CB 0.466 38.748 38.487 -0.342 0.000 1.083 98 N HN 0.246 nan 8.380 nan 0.000 0.520 99 L N -0.512 120.545 121.223 -0.277 0.000 4.140 99 L HA -0.201 4.140 4.340 0.001 0.000 0.406 99 L C -0.636 176.274 176.870 0.068 0.000 1.175 99 L CA 0.404 55.208 54.840 -0.060 0.000 0.939 99 L CB -1.350 40.666 42.059 -0.071 0.000 2.105 99 L HN 0.254 nan 8.230 nan 0.000 0.803 100 D N 1.424 121.806 120.400 -0.031 0.000 2.488 100 D HA 0.119 4.760 4.640 0.001 0.000 0.238 100 D C 0.882 177.199 176.300 0.028 0.000 1.138 100 D CA 0.494 54.492 54.000 -0.005 0.000 0.873 100 D CB 0.411 41.163 40.800 -0.079 0.000 1.183 100 D HN 0.191 nan 8.370 nan 0.000 0.458 101 R N 1.635 122.127 120.500 -0.014 0.000 3.267 101 R HA -0.193 4.147 4.340 0.001 0.000 0.254 101 R C -0.615 175.702 176.300 0.029 0.000 0.993 101 R CA 0.371 56.388 56.100 -0.140 0.000 0.670 101 R CB -1.278 28.714 30.300 -0.513 0.000 1.125 101 R HN 0.387 nan 8.270 nan 0.000 0.434 102 D N 1.267 121.751 120.400 0.139 0.000 2.498 102 D HA 0.260 4.901 4.640 0.001 0.000 0.229 102 D C -0.245 176.080 176.300 0.041 0.000 1.188 102 D CA 0.319 54.394 54.000 0.126 0.000 1.028 102 D CB 0.106 41.069 40.800 0.272 0.000 1.087 102 D HN 0.354 nan 8.370 nan 0.000 0.510 103 I N 1.077 121.623 120.570 -0.041 0.000 2.692 103 I HA 0.589 4.760 4.170 0.001 0.000 0.293 103 I C -1.846 174.328 176.117 0.094 0.000 1.200 103 I CA -0.494 60.849 61.300 0.072 0.000 1.036 103 I CB 1.730 39.826 38.000 0.160 0.000 1.258 103 I HN 0.224 nan 8.210 nan 0.000 0.421 104 A N 7.090 130.056 122.820 0.243 0.000 2.520 104 A HA 0.769 5.090 4.320 0.001 0.000 0.298 104 A C -2.329 175.515 177.584 0.433 0.000 1.051 104 A CA -0.464 51.786 52.037 0.356 0.000 0.690 104 A CB 1.789 20.890 19.000 0.169 0.000 1.281 104 A HN 0.506 nan 8.150 nan 0.000 0.402 105 L N 1.916 123.466 121.223 0.546 0.000 2.334 105 L HA 0.742 5.082 4.340 0.001 0.000 0.276 105 L C -0.367 176.836 176.870 0.555 0.000 1.014 105 L CA -0.338 54.797 54.840 0.491 0.000 0.815 105 L CB 1.331 43.599 42.059 0.348 0.000 1.268 105 L HN 0.852 nan 8.230 nan 0.000 0.428 106 M N 3.879 123.770 119.600 0.485 0.000 2.326 106 M HA 0.411 4.891 4.480 0.001 0.000 0.306 106 M C -0.540 175.849 176.300 0.149 0.000 1.054 106 M CA -0.555 54.934 55.300 0.315 0.000 0.922 106 M CB 2.556 35.262 32.600 0.176 0.000 1.632 106 M HN 0.369 nan 8.290 nan 0.000 0.436 107 K N 2.796 123.137 120.400 -0.099 0.000 2.213 107 K HA 0.516 4.836 4.320 0.001 0.000 0.270 107 K C -1.297 175.111 176.600 -0.320 0.000 1.002 107 K CA -0.699 55.218 56.287 -0.616 0.000 0.868 107 K CB 0.983 32.975 32.500 -0.846 0.000 1.093 107 K HN 0.511 nan 8.250 nan 0.000 0.454 108 L N 4.361 125.394 121.223 -0.317 0.000 2.436 108 L HA 0.149 4.490 4.340 0.001 0.000 0.265 108 L C 1.482 178.259 176.870 -0.156 0.000 1.168 108 L CA 0.503 55.242 54.840 -0.169 0.000 0.815 108 L CB 0.839 42.828 42.059 -0.118 0.000 1.109 108 L HN 0.721 nan 8.230 nan 0.000 0.462 109 K N 0.976 121.319 120.400 -0.095 0.000 2.025 109 K HA -0.077 4.244 4.320 0.001 0.000 0.207 109 K C -0.076 176.480 176.600 -0.072 0.000 1.049 109 K CA 1.411 57.653 56.287 -0.076 0.000 0.933 109 K CB 0.075 32.545 32.500 -0.050 0.000 0.714 109 K HN 0.442 nan 8.250 nan 0.000 0.438 110 K N 0.443 120.804 120.400 -0.065 0.000 2.259 110 K HA 0.304 4.624 4.320 0.001 0.000 0.249 110 K C -2.722 173.835 176.600 -0.072 0.000 0.942 110 K CA -2.174 54.077 56.287 -0.060 0.000 0.816 110 K CB 1.593 34.067 32.500 -0.043 0.000 1.155 110 K HN -0.209 nan 8.250 nan 0.000 0.428 111 P HA 0.001 nan 4.420 nan 0.000 0.269 111 P C -0.842 176.392 177.300 -0.110 0.000 1.215 111 P CA -0.537 62.501 63.100 -0.104 0.000 0.780 111 P CB 0.632 32.263 31.700 -0.116 0.000 0.898 112 V N 2.010 121.848 119.914 -0.126 0.000 2.617 112 V HA 0.581 4.702 4.120 0.001 0.000 0.298 112 V C -0.185 175.772 176.094 -0.230 0.000 1.048 112 V CA -0.731 61.512 62.300 -0.095 0.000 0.964 112 V CB 1.084 32.923 31.823 0.026 0.000 1.004 112 V HN 0.661 nan 8.190 nan 0.000 0.466 113 A N 6.381 129.132 122.820 -0.116 0.000 2.347 113 A HA 0.582 4.903 4.320 0.001 0.000 0.287 113 A C -0.436 177.163 177.584 0.025 0.000 1.199 113 A CA -0.292 51.676 52.037 -0.115 0.000 0.851 113 A CB -0.347 18.635 19.000 -0.029 0.000 1.118 113 A HN 0.620 nan 8.150 nan 0.000 0.525 114 F N 2.120 122.091 119.950 0.034 0.000 2.506 114 F HA 0.402 4.930 4.527 0.001 0.000 0.351 114 F C 1.344 177.177 175.800 0.055 0.000 1.136 114 F CA 0.172 58.202 58.000 0.051 0.000 1.298 114 F CB 0.802 39.831 39.000 0.047 0.000 1.145 114 F HN 0.709 nan 8.300 nan 0.000 0.593 115 S N 0.186 116.039 115.700 0.255 0.000 2.903 115 S HA 0.359 4.829 4.470 0.001 0.000 0.314 115 S C 0.335 174.905 174.600 -0.049 0.000 1.177 115 S CA -0.793 57.463 58.200 0.094 0.000 0.859 115 S CB 1.382 64.639 63.200 0.096 0.000 1.265 115 S HN 0.492 nan 8.310 nan 0.000 0.584 116 D N -0.320 119.904 120.400 -0.294 0.000 2.310 116 D HA 0.011 4.652 4.640 0.001 0.000 0.212 116 D C 0.487 176.377 176.300 -0.683 0.000 0.965 116 D CA 1.354 55.012 54.000 -0.569 0.000 0.879 116 D CB -0.088 40.181 40.800 -0.886 0.000 0.921 116 D HN 0.553 nan 8.370 nan 0.000 0.510 117 Y N -0.395 119.891 120.300 -0.022 0.000 2.430 117 Y HA 0.335 4.886 4.550 0.002 0.000 0.248 117 Y C 0.891 176.779 175.900 -0.020 0.000 1.108 117 Y CA -0.196 57.877 58.100 -0.045 0.000 1.264 117 Y CB 0.880 39.321 38.460 -0.032 0.000 1.172 117 Y HN -0.208 nan 8.280 nan 0.000 0.520 118 I N 0.530 121.180 120.570 0.134 0.000 2.410 118 I HA 0.383 4.554 4.170 0.001 0.000 0.286 118 I C -1.130 175.073 176.117 0.144 0.000 1.009 118 I CA -0.468 60.931 61.300 0.164 0.000 1.111 118 I CB 1.431 39.579 38.000 0.247 0.000 1.262 118 I HN 0.056 nan 8.210 nan 0.000 0.443 119 H N 7.075 126.092 119.070 -0.088 0.000 3.112 119 H HA 0.408 4.965 4.556 0.001 0.000 0.347 119 H C -2.904 172.376 175.328 -0.081 0.000 1.188 119 H CA -0.906 54.960 56.048 -0.304 0.000 1.240 119 H CB 3.076 32.711 29.762 -0.212 0.000 1.920 119 H HN 0.227 nan 8.280 nan 0.000 0.535 120 P HA 0.174 nan 4.420 nan 0.000 0.276 120 P C -0.880 176.513 177.300 0.156 0.000 1.261 120 P CA -0.474 62.620 63.100 -0.011 0.000 0.800 120 P CB 1.898 33.513 31.700 -0.142 0.000 1.066 121 V N 0.868 120.785 119.914 0.005 0.000 2.630 121 V HA 0.283 4.404 4.120 0.001 0.000 0.305 121 V C 0.026 175.985 176.094 -0.226 0.000 1.046 121 V CA -0.550 61.512 62.300 -0.397 0.000 0.934 121 V CB 1.362 32.736 31.823 -0.749 0.000 1.003 121 V HN 0.701 nan 8.190 nan 0.000 0.451 122 C N 5.397 124.513 119.300 -0.308 0.000 2.580 122 C HA 0.511 4.972 4.460 0.001 0.000 0.371 122 C C 0.003 175.006 174.990 0.023 0.000 1.308 122 C CA -0.588 58.320 59.018 -0.183 0.000 2.428 122 C CB 0.571 28.013 27.740 -0.496 0.000 2.529 122 C HN 0.689 nan 8.230 nan 0.000 0.657 123 L N 4.134 125.462 121.223 0.176 0.000 2.317 123 L HA 0.526 4.866 4.340 0.001 0.000 0.281 123 L C -1.692 175.379 176.870 0.335 0.000 1.024 123 L CA -1.586 53.392 54.840 0.229 0.000 0.810 123 L CB 1.126 43.279 42.059 0.157 0.000 1.240 123 L HN 0.501 nan 8.230 nan 0.000 0.427 124 P HA 0.097 nan 4.420 nan 0.000 0.272 124 P C -1.461 175.854 177.300 0.024 0.000 1.243 124 P CA -0.050 63.054 63.100 0.008 0.000 0.803 124 P CB 0.633 32.345 31.700 0.019 0.000 0.974 125 D N -1.768 118.486 120.400 -0.244 0.000 2.609 125 D HA 0.173 4.814 4.640 0.001 0.000 0.239 125 D C 0.847 176.811 176.300 -0.560 0.000 1.229 125 D CA -0.811 53.099 54.000 -0.150 0.000 0.808 125 D CB 1.312 42.067 40.800 -0.075 0.000 1.448 125 D HN 0.033 nan 8.370 nan 0.000 0.433 126 R N 0.367 120.620 120.500 -0.413 0.000 2.191 126 R HA -0.263 4.078 4.340 0.001 0.000 0.248 126 R C 1.664 177.728 176.300 -0.395 0.000 1.127 126 R CA 2.218 58.053 56.100 -0.442 0.000 0.943 126 R CB -0.449 29.853 30.300 0.003 0.000 0.891 126 R HN 0.497 nan 8.270 nan 0.000 0.439 127 E N -0.373 119.672 120.200 -0.257 0.000 2.152 127 E HA -0.024 4.327 4.350 0.001 0.000 0.192 127 E C -0.083 176.352 176.600 -0.276 0.000 0.983 127 E CA 0.833 57.102 56.400 -0.218 0.000 0.818 127 E CB -0.153 29.461 29.700 -0.143 0.000 0.758 127 E HN 0.294 nan 8.360 nan 0.000 0.467 128 T N 2.175 116.505 114.554 -0.373 0.000 2.769 128 T HA 0.161 4.512 4.350 0.001 0.000 0.293 128 T C 0.786 175.245 174.700 -0.402 0.000 0.931 128 T CA 0.003 61.843 62.100 -0.433 0.000 1.139 128 T CB 0.710 69.135 68.868 -0.738 0.000 0.881 128 T HN 0.084 nan 8.240 nan 0.000 0.532 129 L N 3.351 124.563 121.223 -0.020 0.000 2.208 129 L HA -0.108 4.233 4.340 0.001 0.000 0.478 129 L C 0.427 177.349 176.870 0.086 0.000 0.724 129 L CA 0.775 55.677 54.840 0.104 0.000 2.975 129 L CB -1.157 40.882 42.059 -0.033 0.000 0.837 129 L HN 0.595 nan 8.230 nan 0.000 0.703 130 L N 1.819 122.973 121.223 -0.114 0.000 2.384 130 L HA 0.425 4.766 4.340 0.001 0.000 0.258 130 L C 0.315 177.002 176.870 -0.306 0.000 1.266 130 L CA 0.777 55.479 54.840 -0.229 0.000 1.162 130 L CB -0.033 41.844 42.059 -0.304 0.000 1.375 130 L HN 0.210 nan 8.230 nan 0.000 0.420 131 Q N 1.984 121.525 119.800 -0.431 0.000 2.365 131 Q HA 0.699 5.039 4.340 0.001 0.000 0.269 131 Q C -0.304 175.397 176.000 -0.498 0.000 1.061 131 Q CA -0.457 54.969 55.803 -0.629 0.000 0.816 131 Q CB 2.098 30.094 28.738 -1.236 0.000 1.325 131 Q HN 0.557 nan 8.270 nan 0.000 0.446 132 A N 1.263 123.874 122.820 -0.348 0.000 2.548 132 A HA 0.448 4.768 4.320 0.001 0.000 0.247 132 A C 1.133 178.598 177.584 -0.197 0.000 1.067 132 A CA 1.200 53.098 52.037 -0.232 0.000 0.757 132 A CB -0.755 18.135 19.000 -0.184 0.000 0.996 132 A HN 1.078 nan 8.150 nan 0.000 0.504 133 G N 1.214 109.963 108.800 -0.086 0.000 2.391 133 G HA2 -0.183 3.778 3.960 0.001 0.000 0.204 133 G HA3 -0.183 3.778 3.960 0.001 0.000 0.204 133 G C 0.079 175.088 174.900 0.182 0.000 1.012 133 G CA -0.018 45.099 45.100 0.029 0.000 0.651 133 G HN 0.670 nan 8.290 nan 0.000 0.494 134 Y N 2.276 122.540 120.300 -0.059 0.000 2.411 134 Y HA 0.527 5.078 4.550 0.001 0.000 0.333 134 Y C 1.179 177.059 175.900 -0.033 0.000 1.186 134 Y CA -0.678 57.391 58.100 -0.053 0.000 1.381 134 Y CB 0.562 38.978 38.460 -0.073 0.000 1.273 134 Y HN 0.084 nan 8.280 nan 0.000 0.546 135 K N 1.712 122.167 120.400 0.091 0.000 2.143 135 K HA 0.600 4.921 4.320 0.001 0.000 0.272 135 K C 0.313 176.898 176.600 -0.024 0.000 1.001 135 K CA -0.443 55.864 56.287 0.033 0.000 0.915 135 K CB 1.434 33.941 32.500 0.011 0.000 1.047 135 K HN 0.886 nan 8.250 nan 0.000 0.458 136 G N 1.303 110.037 108.800 -0.109 0.000 2.788 136 G HA2 0.527 4.487 3.960 0.001 0.000 0.293 136 G HA3 0.527 4.487 3.960 0.001 0.000 0.293 136 G C -1.323 173.277 174.900 -0.501 0.000 1.305 136 G CA -0.610 44.193 45.100 -0.496 0.000 1.005 136 G HN 0.495 nan 8.290 nan 0.000 0.496 137 R N -0.640 119.511 120.500 -0.582 0.000 2.561 137 R HA 0.609 4.950 4.340 0.001 0.000 0.297 137 R C -1.515 174.637 176.300 -0.247 0.000 0.969 137 R CA -0.425 55.520 56.100 -0.258 0.000 0.879 137 R CB 2.085 32.387 30.300 0.003 0.000 1.178 137 R HN 0.332 nan 8.270 nan 0.000 0.445 138 V N 2.968 122.836 119.914 -0.077 0.000 2.540 138 V HA 0.507 4.628 4.120 0.001 0.000 0.302 138 V C -0.223 175.882 176.094 0.020 0.000 1.035 138 V CA -0.771 61.562 62.300 0.055 0.000 0.873 138 V CB 1.812 33.767 31.823 0.221 0.000 0.992 138 V HN 0.962 nan 8.190 nan 0.000 0.428 139 T N 0.561 115.117 114.554 0.003 0.000 2.887 139 T HA 0.951 5.302 4.350 0.001 0.000 0.288 139 T C -0.096 174.509 174.700 -0.159 0.000 1.021 139 T CA -0.457 61.572 62.100 -0.118 0.000 1.000 139 T CB 2.058 70.819 68.868 -0.178 0.000 1.034 139 T HN 1.407 nan 8.240 nan 0.000 0.467 140 G N 0.092 108.705 108.800 -0.313 0.000 2.387 140 G HA2 0.412 4.373 3.960 0.001 0.000 0.294 140 G HA3 0.412 4.373 3.960 0.001 0.000 0.294 140 G C -1.033 173.651 174.900 -0.360 0.000 1.509 140 G CA -0.884 44.038 45.100 -0.296 0.000 0.806 140 G HN 0.674 nan 8.290 nan 0.000 0.546 141 W N 1.416 122.734 121.300 0.029 0.000 3.223 141 W HA 0.336 4.996 4.660 0.000 0.000 0.389 141 W C 1.184 177.722 176.519 0.032 0.000 1.118 141 W CA -0.109 57.245 57.345 0.015 0.000 1.902 141 W CB 0.647 30.113 29.460 0.010 0.000 1.094 141 W HN 0.823 nan 8.180 nan 0.000 0.666 142 G N 1.516 110.432 108.800 0.193 0.000 2.529 142 G HA2 -0.060 3.901 3.960 0.001 0.000 0.277 142 G HA3 -0.060 3.901 3.960 0.001 0.000 0.277 142 G C -0.089 174.880 174.900 0.115 0.000 1.383 142 G CA -0.506 44.682 45.100 0.147 0.000 1.050 142 G HN 0.095 nan 8.290 nan 0.000 0.526 143 N N -0.871 117.885 118.700 0.094 0.000 2.492 143 N HA 0.140 4.881 4.740 0.001 0.000 0.260 143 N C 0.927 176.479 175.510 0.070 0.000 1.215 143 N CA -0.775 52.324 53.050 0.082 0.000 0.923 143 N CB 1.192 39.725 38.487 0.075 0.000 1.092 143 N HN 0.129 nan 8.380 nan 0.000 0.448 144 L N 1.394 122.657 121.223 0.067 0.000 2.395 144 L HA 0.081 4.422 4.340 0.001 0.000 0.218 144 L C 0.408 177.313 176.870 0.058 0.000 1.130 144 L CA 1.351 56.226 54.840 0.058 0.000 0.826 144 L CB -1.129 40.962 42.059 0.054 0.000 0.941 144 L HN 0.663 nan 8.230 nan 0.000 0.451 145 K N -1.403 119.036 120.400 0.065 0.000 2.578 145 K HA 0.177 4.498 4.320 0.001 0.000 0.269 145 K C -0.620 176.027 176.600 0.078 0.000 0.941 145 K CA -0.749 55.579 56.287 0.068 0.000 0.847 145 K CB 1.328 33.870 32.500 0.069 0.000 1.397 145 K HN -0.139 nan 8.250 nan 0.000 0.422 146 E N 1.874 122.120 120.200 0.076 0.000 2.708 146 E HA -0.061 4.290 4.350 0.001 0.000 0.260 146 E C -0.636 176.041 176.600 0.128 0.000 0.937 146 E CA 0.605 57.048 56.400 0.072 0.000 0.953 146 E CB 0.395 30.133 29.700 0.064 0.000 0.915 146 E HN 0.463 nan 8.360 nan 0.000 0.487 147 T N 5.644 120.260 114.554 0.104 0.000 2.771 147 T HA 0.028 4.379 4.350 0.001 0.000 0.277 147 T C 0.184 175.145 174.700 0.435 0.000 0.919 147 T CA -0.011 62.204 62.100 0.191 0.000 1.163 147 T CB -0.157 68.786 68.868 0.125 0.000 0.876 147 T HN 0.667 nan 8.240 nan 0.000 0.545 148 W N 1.805 123.122 121.300 0.027 0.000 0.619 148 W HA 0.047 4.708 4.660 0.001 0.000 0.138 148 W C 1.567 178.098 176.519 0.020 0.000 0.614 148 W CA -0.763 56.596 57.345 0.024 0.000 0.394 148 W CB 0.194 29.669 29.460 0.024 0.000 0.696 148 W HN 0.615 nan 8.180 nan 0.000 0.357 149 K N 1.019 121.440 120.400 0.034 0.000 2.113 149 K HA -0.323 3.998 4.320 0.001 0.000 0.224 149 K C 1.590 178.218 176.600 0.047 0.000 0.975 149 K CA 3.458 59.768 56.287 0.038 0.000 0.973 149 K CB -1.015 31.506 32.500 0.036 0.000 0.867 149 K HN 0.306 nan 8.250 nan 0.000 0.470 150 G N -0.521 108.309 108.800 0.050 0.000 2.196 150 G HA2 -0.265 3.695 3.960 0.001 0.000 0.268 150 G HA3 -0.265 3.695 3.960 0.001 0.000 0.268 150 G C -0.286 174.654 174.900 0.065 0.000 0.975 150 G CA 0.977 46.113 45.100 0.059 0.000 0.648 150 G HN 0.471 nan 8.290 nan 0.000 0.538 151 Q N 0.245 120.083 119.800 0.063 0.000 2.337 151 Q HA 0.418 4.759 4.340 0.001 0.000 0.270 151 Q C -2.571 173.474 176.000 0.074 0.000 1.043 151 Q CA -1.739 54.109 55.803 0.075 0.000 0.794 151 Q CB 3.158 31.938 28.738 0.071 0.000 1.281 151 Q HN 0.318 nan 8.270 nan 0.000 0.446 152 P HA 0.063 nan 4.420 nan 0.000 0.274 152 P C 0.232 177.588 177.300 0.094 0.000 1.237 152 P CA -0.063 63.087 63.100 0.084 0.000 0.793 152 P CB 0.993 32.748 31.700 0.093 0.000 0.977 153 S N -0.333 115.406 115.700 0.065 0.000 2.505 153 S HA 0.229 4.700 4.470 0.001 0.000 0.216 153 S C 0.602 175.228 174.600 0.044 0.000 1.018 153 S CA -0.042 58.187 58.200 0.049 0.000 0.911 153 S CB 0.061 63.279 63.200 0.031 0.000 0.818 153 S HN 0.293 nan 8.310 nan 0.000 0.497 154 V N 1.632 121.562 119.914 0.027 0.000 3.007 154 V HA 0.475 4.595 4.120 0.001 0.000 0.311 154 V C -0.918 175.120 176.094 -0.093 0.000 1.120 154 V CA -1.202 61.033 62.300 -0.108 0.000 0.980 154 V CB 2.123 33.810 31.823 -0.227 0.000 1.033 154 V HN 0.452 nan 8.190 nan 0.000 0.429 155 L N 4.290 125.373 121.223 -0.234 0.000 2.628 155 L HA 0.139 4.480 4.340 0.001 0.000 0.274 155 L C 0.302 176.964 176.870 -0.346 0.000 1.209 155 L CA 0.947 55.482 54.840 -0.508 0.000 0.930 155 L CB 0.146 41.872 42.059 -0.555 0.000 1.183 155 L HN 0.625 nan 8.230 nan 0.000 0.492 156 Q N 3.728 123.342 119.800 -0.310 0.000 2.212 156 Q HA 0.631 4.971 4.340 0.001 0.000 0.238 156 Q C -0.892 175.012 176.000 -0.160 0.000 0.955 156 Q CA -0.424 55.279 55.803 -0.167 0.000 0.906 156 Q CB 2.111 30.792 28.738 -0.095 0.000 1.215 156 Q HN 0.589 nan 8.270 nan 0.000 0.478 157 V N 0.075 119.939 119.914 -0.084 0.000 2.969 157 V HA 0.670 4.791 4.120 0.001 0.000 0.304 157 V C -1.851 174.238 176.094 -0.008 0.000 1.192 157 V CA -0.624 61.640 62.300 -0.060 0.000 0.962 157 V CB 2.382 34.160 31.823 -0.074 0.000 1.045 157 V HN 0.491 nan 8.190 nan 0.000 0.428 158 V N 5.579 125.501 119.914 0.015 0.000 2.777 158 V HA 0.632 4.753 4.120 0.001 0.000 0.306 158 V C -0.892 175.234 176.094 0.052 0.000 1.112 158 V CA -0.552 61.781 62.300 0.054 0.000 0.917 158 V CB 2.476 34.351 31.823 0.086 0.000 1.018 158 V HN 1.062 nan 8.190 nan 0.000 0.426 159 N N 5.836 124.579 118.700 0.072 0.000 2.419 159 N HA 0.690 5.431 4.740 0.001 0.000 0.264 159 N C -0.989 174.566 175.510 0.074 0.000 1.031 159 N CA -0.103 52.978 53.050 0.051 0.000 0.951 159 N CB 1.256 39.785 38.487 0.071 0.000 1.101 159 N HN 0.607 nan 8.380 nan 0.000 0.488 160 L N 3.495 124.723 121.223 0.009 0.000 2.354 160 L HA 0.682 5.023 4.340 0.001 0.000 0.269 160 L C -2.269 174.580 176.870 -0.035 0.000 1.005 160 L CA -1.997 52.822 54.840 -0.036 0.000 0.819 160 L CB 2.754 44.869 42.059 0.092 0.000 1.311 160 L HN 0.349 nan 8.230 nan 0.000 0.423 161 P HA 0.316 nan 4.420 nan 0.000 0.290 161 P C -0.877 176.406 177.300 -0.029 0.000 1.275 161 P CA -0.479 62.575 63.100 -0.077 0.000 0.841 161 P CB 1.598 33.197 31.700 -0.168 0.000 1.042 162 I N 1.829 122.403 120.570 0.006 0.000 2.441 162 I HA 0.158 4.329 4.170 0.001 0.000 0.287 162 I C 0.657 176.691 176.117 -0.138 0.000 1.049 162 I CA -0.548 60.711 61.300 -0.069 0.000 1.381 162 I CB 1.044 38.975 38.000 -0.116 0.000 1.409 162 I HN 0.033 nan 8.210 nan 0.000 0.523 163 V N 5.586 125.378 119.914 -0.204 0.000 2.716 163 V HA 0.161 4.282 4.120 0.001 0.000 0.304 163 V C 0.049 175.995 176.094 -0.247 0.000 1.053 163 V CA -0.797 61.334 62.300 -0.282 0.000 0.984 163 V CB 1.757 33.244 31.823 -0.560 0.000 1.021 163 V HN 0.665 nan 8.190 nan 0.000 0.467 164 E N 2.231 122.303 120.200 -0.214 0.000 2.413 164 E HA 0.142 4.493 4.350 0.001 0.000 0.263 164 E C 1.097 177.610 176.600 -0.146 0.000 1.015 164 E CA 0.039 56.345 56.400 -0.157 0.000 0.916 164 E CB 0.328 29.957 29.700 -0.117 0.000 0.947 164 E HN 0.367 nan 8.360 nan 0.000 0.440 165 R N 2.962 123.407 120.500 -0.092 0.000 2.083 165 R HA -0.143 4.197 4.340 0.001 0.000 0.237 165 R C -0.774 175.513 176.300 -0.021 0.000 1.137 165 R CA 1.566 57.642 56.100 -0.040 0.000 0.951 165 R CB -1.411 28.888 30.300 -0.001 0.000 0.851 165 R HN 0.472 nan 8.270 nan 0.000 0.434 166 P HA -0.137 nan 4.420 nan 0.000 0.216 166 P C 1.409 178.708 177.300 -0.001 0.000 1.153 166 P CA 1.191 64.289 63.100 -0.004 0.000 0.858 166 P CB 0.023 31.716 31.700 -0.013 0.000 0.789 167 V N -1.461 118.423 119.914 -0.051 0.000 2.667 167 V HA -0.202 3.919 4.120 0.001 0.000 0.252 167 V C 2.437 178.479 176.094 -0.086 0.000 1.065 167 V CA 1.545 63.803 62.300 -0.070 0.000 1.083 167 V CB -1.295 30.435 31.823 -0.156 0.000 0.692 167 V HN 0.214 nan 8.190 nan 0.000 0.468 168 c N -0.047 118.485 118.600 -0.114 0.000 2.508 168 c HA -0.066 4.505 4.570 0.001 0.000 0.280 168 c C 2.793 177.044 174.090 0.267 0.000 1.262 168 c CA 0.996 57.317 56.329 -0.013 0.000 1.706 168 c CB -0.669 41.782 42.510 -0.098 0.000 2.078 168 c HN 0.522 nan 8.230 nan 0.000 0.480 169 K N 1.414 121.938 120.400 0.207 0.000 2.152 169 K HA -0.149 4.172 4.320 0.001 0.000 0.206 169 K C 1.210 177.913 176.600 0.172 0.000 1.048 169 K CA 1.748 58.159 56.287 0.207 0.000 0.933 169 K CB -0.524 32.057 32.500 0.135 0.000 0.721 169 K HN 0.375 nan 8.250 nan 0.000 0.447 170 D N -0.921 119.566 120.400 0.144 0.000 2.347 170 D HA -0.028 4.613 4.640 0.001 0.000 0.215 170 D C 1.278 177.676 176.300 0.164 0.000 0.976 170 D CA 1.007 55.084 54.000 0.129 0.000 0.884 170 D CB 0.125 40.982 40.800 0.096 0.000 0.915 170 D HN 0.368 nan 8.370 nan 0.000 0.526 171 S N -1.263 114.581 115.700 0.241 0.000 2.528 171 S HA 0.035 4.505 4.470 0.001 0.000 0.219 171 S C 0.957 175.688 174.600 0.218 0.000 0.985 171 S CA -0.085 58.271 58.200 0.261 0.000 0.914 171 S CB -0.016 63.432 63.200 0.414 0.000 0.776 171 S HN 0.089 nan 8.310 nan 0.000 0.526 172 T N 0.308 114.990 114.554 0.213 0.000 2.930 172 T HA 0.572 4.923 4.350 0.001 0.000 0.290 172 T C 0.253 175.006 174.700 0.088 0.000 1.052 172 T CA -1.090 61.101 62.100 0.153 0.000 1.017 172 T CB 1.956 70.921 68.868 0.160 0.000 1.137 172 T HN 0.062 nan 8.240 nan 0.000 0.511 173 R N -0.306 120.219 120.500 0.042 0.000 2.334 173 R HA 0.355 4.696 4.340 0.001 0.000 0.212 173 R C 0.283 176.563 176.300 -0.032 0.000 0.897 173 R CA -0.108 55.998 56.100 0.009 0.000 1.056 173 R CB 0.028 30.327 30.300 -0.002 0.000 1.046 173 R HN 0.550 nan 8.270 nan 0.000 0.513 174 I N 1.962 122.497 120.570 -0.058 0.000 2.575 174 I HA 0.038 4.209 4.170 0.001 0.000 0.285 174 I C 0.740 176.790 176.117 -0.112 0.000 1.085 174 I CA -0.390 60.813 61.300 -0.161 0.000 1.403 174 I CB 0.666 38.452 38.000 -0.357 0.000 1.409 174 I HN -0.002 nan 8.210 nan 0.000 0.557 175 R N 6.322 126.739 120.500 -0.138 0.000 2.421 175 R HA 0.222 4.563 4.340 0.001 0.000 0.305 175 R C -0.845 175.423 176.300 -0.054 0.000 1.039 175 R CA -0.287 55.765 56.100 -0.080 0.000 1.003 175 R CB 0.279 30.519 30.300 -0.100 0.000 0.959 175 R HN 0.405 nan 8.270 nan 0.000 0.427 176 I N 3.539 124.134 120.570 0.042 0.000 2.577 176 I HA 0.305 4.476 4.170 0.001 0.000 0.305 176 I C 0.840 177.026 176.117 0.115 0.000 0.986 176 I CA -0.403 60.984 61.300 0.144 0.000 1.189 176 I CB 1.402 39.562 38.000 0.266 0.000 1.355 176 I HN 0.782 nan 8.210 nan 0.000 0.476 177 T N -0.627 114.015 114.554 0.146 0.000 2.888 177 T HA 0.379 4.729 4.350 0.001 0.000 0.288 177 T C 0.305 175.083 174.700 0.130 0.000 1.063 177 T CA -0.656 61.501 62.100 0.096 0.000 1.010 177 T CB 1.845 70.742 68.868 0.048 0.000 1.214 177 T HN 0.501 nan 8.240 nan 0.000 0.533 178 D N 0.749 121.194 120.400 0.074 0.000 2.378 178 D HA -0.018 4.623 4.640 0.001 0.000 0.227 178 D C 0.775 177.118 176.300 0.072 0.000 1.012 178 D CA 0.291 54.326 54.000 0.059 0.000 0.905 178 D CB -0.039 40.744 40.800 -0.029 0.000 0.895 178 D HN 0.484 nan 8.370 nan 0.000 0.532 179 N N 0.636 119.402 118.700 0.110 0.000 2.314 179 N HA 0.075 4.815 4.740 0.001 0.000 0.200 179 N C 0.582 176.256 175.510 0.274 0.000 1.135 179 N CA 0.217 53.357 53.050 0.150 0.000 0.835 179 N CB 0.523 39.047 38.487 0.062 0.000 0.989 179 N HN 0.417 nan 8.380 nan 0.000 0.478 180 M N -0.967 118.833 119.600 0.333 0.000 2.683 180 M HA 0.642 5.123 4.480 0.001 0.000 0.274 180 M C -1.622 174.934 176.300 0.427 0.000 1.272 180 M CA -1.124 54.375 55.300 0.333 0.000 0.833 180 M CB 2.526 35.358 32.600 0.387 0.000 1.708 180 M HN -0.132 nan 8.290 nan 0.000 0.463 181 F N -0.263 119.761 119.950 0.123 0.000 2.703 181 F HA 0.771 5.299 4.527 0.001 0.000 0.308 181 F C -1.268 174.317 175.800 -0.359 0.000 1.126 181 F CA -1.320 56.627 58.000 -0.087 0.000 0.959 181 F CB 0.468 39.409 39.000 -0.098 0.000 1.297 181 F HN 1.106 nan 8.300 nan 0.000 0.441 182 c N 2.041 120.411 118.600 -0.384 0.000 2.399 182 c HA 1.033 5.604 4.570 0.001 0.000 0.348 182 c C -0.175 173.760 174.090 -0.258 0.000 1.183 182 c CA 0.174 56.101 56.329 -0.671 0.000 2.023 182 c CB 0.649 42.386 42.510 -1.288 0.000 2.361 182 c HN 1.608 nan 8.230 nan 0.000 0.521 183 A N 1.242 123.978 122.820 -0.139 0.000 2.475 183 A HA 0.725 5.046 4.320 0.001 0.000 0.301 183 A C -1.424 176.229 177.584 0.115 0.000 1.059 183 A CA -0.505 51.499 52.037 -0.054 0.000 0.710 183 A CB 0.600 19.521 19.000 -0.130 0.000 1.288 183 A HN 0.887 nan 8.150 nan 0.000 0.408 184 Y N 1.125 121.534 120.300 0.181 0.000 2.425 184 Y HA 0.175 4.726 4.550 0.001 0.000 0.331 184 Y C 1.431 177.455 175.900 0.207 0.000 1.157 184 Y CA 0.543 58.735 58.100 0.154 0.000 1.372 184 Y CB 0.901 39.413 38.460 0.087 0.000 1.253 184 Y HN 0.742 nan 8.280 nan 0.000 0.536 185 K N 2.660 123.264 120.400 0.340 0.000 2.525 185 K HA -0.017 4.304 4.320 0.001 0.000 0.192 185 K C -0.084 176.637 176.600 0.202 0.000 1.029 185 K CA 0.222 56.702 56.287 0.323 0.000 1.029 185 K CB -0.057 32.586 32.500 0.239 0.000 0.814 185 K HN 0.586 nan 8.250 nan 0.000 0.503 186 K N 0.297 120.626 120.400 -0.118 0.000 0.899 186 K HA -0.212 4.109 4.320 0.001 0.000 0.738 186 K C -0.383 176.132 176.600 -0.142 0.000 2.413 186 K CA 0.779 56.898 56.287 -0.279 0.000 1.634 186 K CB -0.396 31.647 32.500 -0.762 0.000 2.677 186 K HN 0.016 nan 8.250 nan 0.000 0.297 187 R N -0.276 120.157 120.500 -0.111 0.000 2.836 187 R HA 0.804 5.145 4.340 0.001 0.000 0.269 187 R C -0.154 176.235 176.300 0.150 0.000 1.010 187 R CA -0.066 56.074 56.100 0.067 0.000 0.930 187 R CB 2.051 32.374 30.300 0.038 0.000 1.218 187 R HN 1.053 nan 8.270 nan 0.000 0.473 188 G N 0.792 109.701 108.800 0.182 0.000 2.343 188 G HA2 0.336 4.296 3.960 0.001 0.000 0.298 188 G HA3 0.336 4.296 3.960 0.001 0.000 0.298 188 G C -1.958 173.043 174.900 0.168 0.000 1.644 188 G CA -0.468 44.740 45.100 0.180 0.000 0.958 188 G HN 0.524 nan 8.290 nan 0.000 0.702 189 D N -0.939 119.543 120.400 0.136 0.000 2.808 189 D HA 0.721 5.362 4.640 0.001 0.000 0.294 189 D C 0.240 176.613 176.300 0.122 0.000 1.278 189 D CA 0.653 54.733 54.000 0.134 0.000 0.756 189 D CB 1.250 42.108 40.800 0.096 0.000 1.271 189 D HN 1.153 nan 8.370 nan 0.000 0.425 190 A N -0.339 122.556 122.820 0.125 0.000 2.274 190 A HA 0.874 5.195 4.320 0.001 0.000 0.297 190 A C -0.076 177.543 177.584 0.059 0.000 1.191 190 A CA 0.052 52.148 52.037 0.098 0.000 0.889 190 A CB 0.829 19.885 19.000 0.094 0.000 1.294 190 A HN 0.832 nan 8.150 nan 0.000 0.506 191 c N -2.404 116.227 118.600 0.052 0.000 3.233 191 c HA 0.504 5.075 4.570 0.001 0.000 0.358 191 c C -1.253 172.871 174.090 0.057 0.000 1.461 191 c CA -0.615 55.741 56.329 0.044 0.000 1.180 191 c CB 0.102 42.642 42.510 0.050 0.000 1.604 191 c HN 0.984 nan 8.230 nan 0.000 0.437 192 E N 0.610 120.842 120.200 0.053 0.000 2.529 192 E HA 0.400 4.751 4.350 0.001 0.000 0.259 192 E C 0.968 177.623 176.600 0.092 0.000 0.966 192 E CA 2.136 58.578 56.400 0.070 0.000 0.937 192 E CB 0.042 29.772 29.700 0.051 0.000 0.923 192 E HN 1.488 nan 8.360 nan 0.000 0.468 193 G N 3.348 112.215 108.800 0.112 0.000 2.213 193 G HA2 -0.250 3.711 3.960 0.001 0.000 0.226 193 G HA3 -0.250 3.711 3.960 0.001 0.000 0.226 193 G C 0.662 175.647 174.900 0.142 0.000 0.992 193 G CA 0.137 45.314 45.100 0.129 0.000 0.632 193 G HN 0.557 nan 8.290 nan 0.000 0.511 194 D N 1.157 121.629 120.400 0.119 0.000 2.350 194 D HA 0.213 4.854 4.640 0.001 0.000 0.213 194 D C 1.253 177.617 176.300 0.106 0.000 1.031 194 D CA 0.633 54.697 54.000 0.108 0.000 0.861 194 D CB 0.202 41.053 40.800 0.086 0.000 0.926 194 D HN 0.372 nan 8.370 nan 0.000 0.520 195 S N -0.218 115.547 115.700 0.108 0.000 2.573 195 S HA 0.268 4.739 4.470 0.001 0.000 0.297 195 S C 1.593 176.210 174.600 0.028 0.000 1.280 195 S CA 0.742 58.989 58.200 0.079 0.000 1.061 195 S CB 0.810 64.063 63.200 0.089 0.000 0.812 195 S HN 0.465 nan 8.310 nan 0.000 0.500 196 G N 2.154 110.970 108.800 0.025 0.000 2.184 196 G HA2 -0.195 3.766 3.960 0.001 0.000 0.264 196 G HA3 -0.195 3.766 3.960 0.001 0.000 0.264 196 G C 0.380 175.357 174.900 0.128 0.000 0.975 196 G CA -0.097 45.035 45.100 0.054 0.000 0.642 196 G HN 1.156 nan 8.290 nan 0.000 0.536 197 G N 0.792 109.677 108.800 0.141 0.000 2.467 197 G HA2 0.600 4.561 3.960 0.001 0.000 0.257 197 G HA3 0.600 4.561 3.960 0.001 0.000 0.257 197 G C -1.583 173.450 174.900 0.222 0.000 1.227 197 G CA -0.351 44.849 45.100 0.167 0.000 0.835 197 G HN 0.301 nan 8.290 nan 0.000 0.556 198 P HA 0.197 nan 4.420 nan 0.000 0.274 198 P C -1.219 176.262 177.300 0.302 0.000 1.231 198 P CA -0.266 62.992 63.100 0.263 0.000 0.790 198 P CB 1.122 32.972 31.700 0.251 0.000 0.951 199 F N 4.050 124.098 119.950 0.165 0.000 2.434 199 F HA 0.379 4.907 4.527 0.001 0.000 0.355 199 F C -0.666 175.204 175.800 0.117 0.000 1.115 199 F CA -0.726 57.335 58.000 0.101 0.000 1.010 199 F CB 0.823 39.803 39.000 -0.035 0.000 1.234 199 F HN 0.173 nan 8.300 nan 0.000 0.439 200 V N 3.673 123.488 119.914 -0.165 0.000 3.096 200 V HA 0.729 4.849 4.120 0.001 0.000 0.319 200 V C -0.564 175.516 176.094 -0.024 0.000 1.103 200 V CA -0.975 61.344 62.300 0.033 0.000 1.016 200 V CB 2.109 34.055 31.823 0.205 0.000 1.090 200 V HN 0.799 nan 8.190 nan 0.000 0.449 201 M N 1.486 121.134 119.600 0.079 0.000 2.484 201 M HA 0.517 4.998 4.480 0.001 0.000 0.289 201 M C -1.002 175.081 176.300 -0.363 0.000 1.206 201 M CA -0.519 54.721 55.300 -0.099 0.000 0.892 201 M CB 2.827 35.396 32.600 -0.052 0.000 1.712 201 M HN 0.785 nan 8.290 nan 0.000 0.462 202 K N 0.886 120.841 120.400 -0.743 0.000 2.183 202 K HA 0.459 4.779 4.320 0.001 0.000 0.274 202 K C 0.112 176.426 176.600 -0.478 0.000 1.009 202 K CA -0.153 55.507 56.287 -1.045 0.000 0.888 202 K CB 1.826 33.498 32.500 -1.379 0.000 1.078 202 K HN 0.748 nan 8.250 nan 0.000 0.459 203 S N 3.387 118.900 115.700 -0.311 0.000 2.380 203 S HA -0.059 4.412 4.470 0.001 0.000 0.168 203 S C -0.637 173.862 174.600 -0.169 0.000 1.296 203 S CA 0.757 58.877 58.200 -0.134 0.000 2.072 203 S CB -0.405 62.854 63.200 0.098 0.000 0.456 203 S HN 0.977 nan 8.310 nan 0.000 0.388 204 N N 2.390 121.079 118.700 -0.018 0.000 2.606 204 N HA -0.213 4.527 4.740 0.001 0.000 0.326 204 N C -0.702 174.790 175.510 -0.031 0.000 1.177 204 N CA 0.808 53.858 53.050 0.000 0.000 0.715 204 N CB -1.376 37.141 38.487 0.049 0.000 1.022 204 N HN 0.603 nan 8.380 nan 0.000 0.557 205 N N 1.594 120.262 118.700 -0.053 0.000 2.736 205 N HA 0.013 4.754 4.740 0.001 0.000 0.307 205 N C -0.569 174.880 175.510 -0.101 0.000 1.212 205 N CA 0.270 53.260 53.050 -0.100 0.000 1.158 205 N CB -0.011 38.438 38.487 -0.064 0.000 1.460 205 N HN 0.659 nan 8.380 nan 0.000 0.514 206 R N 0.483 120.881 120.500 -0.170 0.000 2.744 206 R HA 0.426 4.766 4.340 0.001 0.000 0.279 206 R C -1.136 174.916 176.300 -0.413 0.000 0.977 206 R CA -0.685 55.292 56.100 -0.204 0.000 0.906 206 R CB 1.336 31.497 30.300 -0.231 0.000 1.197 206 R HN 0.299 nan 8.270 nan 0.000 0.463 207 W N 2.350 123.405 121.300 -0.407 0.000 2.351 207 W HA 0.355 5.016 4.660 0.001 0.000 0.311 207 W C -0.670 175.416 176.519 -0.721 0.000 1.168 207 W CA 0.070 57.139 57.345 -0.460 0.000 1.200 207 W CB 0.678 29.831 29.460 -0.511 0.000 1.221 207 W HN 0.380 nan 8.180 nan 0.000 0.519 208 Y N 1.279 121.530 120.300 -0.080 0.000 2.409 208 Y HA 0.246 4.796 4.550 0.001 0.000 0.343 208 Y C 0.158 176.027 175.900 -0.052 0.000 0.973 208 Y CA -1.409 56.641 58.100 -0.085 0.000 1.064 208 Y CB 1.795 40.214 38.460 -0.068 0.000 1.207 208 Y HN 0.320 nan 8.280 nan 0.000 0.452 209 Q N 3.223 123.077 119.800 0.090 0.000 2.314 209 Q HA 0.235 4.575 4.340 0.001 0.000 0.257 209 Q C -0.063 176.071 176.000 0.223 0.000 0.975 209 Q CA -0.319 55.555 55.803 0.119 0.000 0.933 209 Q CB 0.672 29.455 28.738 0.075 0.000 1.195 209 Q HN 0.756 nan 8.270 nan 0.000 0.426 210 M N 2.119 121.897 119.600 0.297 0.000 2.514 210 M HA 0.337 4.818 4.480 0.001 0.000 0.258 210 M C 0.575 177.115 176.300 0.400 0.000 1.159 210 M CA 0.425 55.916 55.300 0.317 0.000 1.116 210 M CB 0.595 33.388 32.600 0.321 0.000 1.333 210 M HN 0.612 nan 8.290 nan 0.000 0.487 211 G N 0.644 109.700 108.800 0.428 0.000 2.684 211 G HA2 0.707 4.667 3.960 0.001 0.000 0.290 211 G HA3 0.707 4.667 3.960 0.001 0.000 0.290 211 G C -1.645 173.439 174.900 0.307 0.000 1.425 211 G CA -0.592 44.669 45.100 0.267 0.000 0.822 211 G HN 0.114 nan 8.290 nan 0.000 0.482 212 I N 0.853 121.561 120.570 0.229 0.000 2.447 212 I HA 0.250 4.421 4.170 0.001 0.000 0.287 212 I C 0.108 176.314 176.117 0.147 0.000 1.023 212 I CA -1.015 60.419 61.300 0.222 0.000 1.083 212 I CB 2.259 40.364 38.000 0.175 0.000 1.245 212 I HN 0.180 nan 8.210 nan 0.000 0.434 213 V N 5.265 125.268 119.914 0.148 0.000 2.486 213 V HA -0.087 4.034 4.120 0.001 0.000 0.290 213 V C 1.027 177.100 176.094 -0.035 0.000 0.991 213 V CA 0.855 63.084 62.300 -0.118 0.000 1.142 213 V CB 0.482 32.306 31.823 0.002 0.000 0.926 213 V HN 0.994 nan 8.190 nan 0.000 0.472 214 S N 5.693 121.310 115.700 -0.137 0.000 2.694 214 S HA 0.291 4.762 4.470 0.001 0.000 0.225 214 S C 0.171 174.897 174.600 0.210 0.000 1.012 214 S CA 0.131 58.424 58.200 0.155 0.000 0.896 214 S CB 0.499 63.811 63.200 0.186 0.000 0.838 214 S HN 0.885 nan 8.310 nan 0.000 0.604 215 W N -0.314 120.936 121.300 -0.083 0.000 2.959 215 W HA 0.647 5.308 4.660 0.001 0.000 0.358 215 W C -0.414 176.076 176.519 -0.048 0.000 1.228 215 W CA -0.526 56.758 57.345 -0.101 0.000 1.183 215 W CB 0.331 29.701 29.460 -0.150 0.000 1.467 215 W HN 0.519 nan 8.180 nan 0.000 0.578 216 G N 0.169 109.098 108.800 0.216 0.000 2.488 216 G HA2 0.509 4.469 3.960 0.001 0.000 0.301 216 G HA3 0.509 4.469 3.960 0.001 0.000 0.301 216 G C -2.038 172.994 174.900 0.219 0.000 1.339 216 G CA -0.814 44.341 45.100 0.093 0.000 0.803 216 G HN 0.528 nan 8.290 nan 0.000 0.482 220 c N 0.122 118.715 118.600 -0.011 0.000 3.246 220 c HA 0.858 5.429 4.570 0.001 0.000 0.204 220 c C 0.207 174.313 174.090 0.025 0.000 1.879 220 c CA -0.418 55.919 56.329 0.012 0.000 1.318 220 c CB -1.102 41.421 42.510 0.023 0.000 2.288 220 c HN 0.779 nan 8.230 nan 0.000 0.530 221 R N 0.512 121.013 120.500 0.003 0.000 3.791 221 R HA 0.108 4.449 4.340 0.001 0.000 0.261 221 R C -1.919 174.361 176.300 -0.034 0.000 0.979 221 R CA -0.364 55.734 56.100 -0.002 0.000 1.020 221 R CB 0.479 30.780 30.300 0.002 0.000 1.256 221 R HN 0.344 nan 8.270 nan 0.000 0.563 222 D N 1.445 121.834 120.400 -0.018 0.000 2.458 222 D HA 0.157 4.798 4.640 0.001 0.000 0.243 222 D C 0.906 177.167 176.300 -0.065 0.000 1.146 222 D CA 2.100 56.081 54.000 -0.032 0.000 0.877 222 D CB 0.944 41.743 40.800 -0.001 0.000 1.176 222 D HN 0.812 nan 8.370 nan 0.000 0.461 223 G N 2.506 111.235 108.800 -0.118 0.000 2.225 223 G HA2 -0.290 3.670 3.960 0.001 0.000 0.267 223 G HA3 -0.290 3.670 3.960 0.001 0.000 0.267 223 G C 0.186 174.941 174.900 -0.241 0.000 1.024 223 G CA 0.365 45.376 45.100 -0.148 0.000 0.784 223 G HN 0.482 nan 8.290 nan 0.000 0.507 224 K N -0.946 119.225 120.400 -0.381 0.000 2.426 224 K HA 0.617 4.938 4.320 0.001 0.000 0.251 224 K C -0.826 175.450 176.600 -0.540 0.000 0.941 224 K CA -0.738 55.378 56.287 -0.284 0.000 0.808 224 K CB 1.832 34.292 32.500 -0.066 0.000 1.265 224 K HN 0.145 nan 8.250 nan 0.000 0.432 225 Y N -1.004 119.343 120.300 0.077 0.000 2.650 225 Y HA 0.548 5.099 4.550 0.001 0.000 0.331 225 Y C 0.867 176.739 175.900 -0.047 0.000 1.082 225 Y CA -1.019 57.066 58.100 -0.026 0.000 1.171 225 Y CB 1.514 39.874 38.460 -0.166 0.000 1.326 225 Y HN 0.651 nan 8.280 nan 0.000 0.513 226 G N 0.476 109.297 108.800 0.034 0.000 2.372 226 G HA2 0.557 4.517 3.960 0.001 0.000 0.323 226 G HA3 0.557 4.517 3.960 0.001 0.000 0.323 226 G C -1.711 172.976 174.900 -0.355 0.000 1.152 226 G CA -0.391 44.644 45.100 -0.108 0.000 0.906 226 G HN 0.257 nan 8.290 nan 0.000 0.460 227 F N 0.976 120.453 119.950 -0.789 0.000 2.404 227 F HA 0.556 5.084 4.527 0.001 0.000 0.339 227 F C -0.182 175.060 175.800 -0.929 0.000 1.105 227 F CA -0.615 56.889 58.000 -0.827 0.000 1.087 227 F CB 1.404 39.646 39.000 -1.265 0.000 1.143 227 F HN 0.308 nan 8.300 nan 0.000 0.491 228 Y N -0.229 119.684 120.300 -0.645 0.000 2.524 228 Y HA 0.435 4.986 4.550 0.001 0.000 0.344 228 Y C 0.278 175.868 175.900 -0.516 0.000 1.012 228 Y CA -1.380 56.327 58.100 -0.656 0.000 1.068 228 Y CB 1.505 39.267 38.460 -1.164 0.000 1.249 228 Y HN 0.384 nan 8.280 nan 0.000 0.468 229 T N 0.861 115.364 114.554 -0.084 0.000 2.814 229 T HA 0.021 4.372 4.350 0.001 0.000 0.297 229 T C -0.428 174.352 174.700 0.133 0.000 0.956 229 T CA -0.207 61.937 62.100 0.073 0.000 1.123 229 T CB -0.389 68.562 68.868 0.138 0.000 0.902 229 T HN 0.527 nan 8.240 nan 0.000 0.528 230 H N 3.746 122.937 119.070 0.201 0.000 3.291 230 H HA 0.193 4.749 4.556 0.001 0.000 0.256 230 H C 1.242 176.740 175.328 0.282 0.000 1.315 230 H CA -0.422 55.850 56.048 0.373 0.000 1.521 230 H CB -0.193 29.777 29.762 0.346 0.000 1.621 230 H HN 0.413 nan 8.280 nan 0.000 0.498 231 V N 5.136 125.271 119.914 0.368 0.000 2.287 231 V HA -0.326 3.795 4.120 0.001 0.000 0.248 231 V C 2.100 178.415 176.094 0.367 0.000 1.053 231 V CA 1.954 64.454 62.300 0.333 0.000 1.027 231 V CB -0.792 31.204 31.823 0.288 0.000 0.646 231 V HN 0.685 nan 8.190 nan 0.000 0.447 232 F N 1.260 121.396 119.950 0.309 0.000 2.120 232 F HA -0.204 4.324 4.527 0.001 0.000 0.300 232 F C 2.531 178.471 175.800 0.233 0.000 1.095 232 F CA 1.810 59.961 58.000 0.251 0.000 1.249 232 F CB -0.374 38.752 39.000 0.210 0.000 0.995 232 F HN -0.027 nan 8.300 nan 0.000 0.480 233 R N -0.640 119.910 120.500 0.084 0.000 2.148 233 R HA -0.094 4.247 4.340 0.001 0.000 0.227 233 R C 1.535 177.788 176.300 -0.077 0.000 1.103 233 R CA 0.924 56.915 56.100 -0.182 0.000 0.983 233 R CB -0.295 29.880 30.300 -0.208 0.000 0.874 233 R HN 0.244 nan 8.270 nan 0.000 0.451 234 L N 0.589 121.861 121.223 0.082 0.000 2.592 234 L HA 0.073 4.414 4.340 0.001 0.000 0.227 234 L C 1.786 178.781 176.870 0.208 0.000 1.127 234 L CA 0.970 55.920 54.840 0.184 0.000 0.884 234 L CB -0.393 41.824 42.059 0.263 0.000 1.065 234 L HN -0.013 nan 8.230 nan 0.000 0.457 235 K N 0.383 120.819 120.400 0.060 0.000 2.113 235 K HA -0.259 4.062 4.320 0.001 0.000 0.208 235 K C 2.096 178.704 176.600 0.013 0.000 1.047 235 K CA 1.462 57.771 56.287 0.037 0.000 0.928 235 K CB 0.132 32.618 32.500 -0.023 0.000 0.716 235 K HN 0.195 nan 8.250 nan 0.000 0.446 236 K N -0.361 120.035 120.400 -0.007 0.000 2.113 236 K HA -0.225 4.095 4.320 0.001 0.000 0.208 236 K C 1.922 178.548 176.600 0.043 0.000 1.047 236 K CA 1.840 58.126 56.287 -0.002 0.000 0.928 236 K CB -0.270 32.230 32.500 0.001 0.000 0.716 236 K HN 0.295 nan 8.250 nan 0.000 0.446 237 W N 1.373 122.644 121.300 -0.048 0.000 2.407 237 W HA -0.037 4.624 4.660 0.001 0.000 0.305 237 W C 1.507 177.958 176.519 -0.113 0.000 1.196 237 W CA 1.137 58.435 57.345 -0.079 0.000 1.311 237 W CB -0.267 29.168 29.460 -0.041 0.000 1.135 237 W HN -0.031 nan 8.180 nan 0.000 0.514 238 I N 0.792 121.305 120.570 -0.095 0.000 2.151 238 I HA -0.408 3.763 4.170 0.001 0.000 0.243 238 I C 2.411 178.245 176.117 -0.471 0.000 1.080 238 I CA 1.870 62.959 61.300 -0.351 0.000 1.339 238 I CB -0.868 37.093 38.000 -0.065 0.000 1.039 238 I HN 0.073 nan 8.210 nan 0.000 0.409 239 Q N 0.836 120.455 119.800 -0.303 0.000 2.020 239 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 239 Q C 2.239 177.994 176.000 -0.407 0.000 0.982 239 Q CA 1.655 57.275 55.803 -0.305 0.000 0.838 239 Q CB -0.272 28.358 28.738 -0.180 0.000 0.899 239 Q HN 0.262 nan 8.270 nan 0.000 0.423 240 K N 0.103 120.272 120.400 -0.385 0.000 2.052 240 K HA -0.235 4.086 4.320 0.001 0.000 0.215 240 K C 1.991 178.211 176.600 -0.634 0.000 1.053 240 K CA 2.092 58.128 56.287 -0.419 0.000 0.934 240 K CB -0.556 31.757 32.500 -0.311 0.000 0.717 240 K HN 0.292 nan 8.250 nan 0.000 0.450 241 V N -0.055 119.357 119.914 -0.836 0.000 2.323 241 V HA -0.175 3.945 4.120 0.001 0.000 0.244 241 V C 2.279 177.770 176.094 -1.004 0.000 1.041 241 V CA 1.524 63.228 62.300 -0.993 0.000 1.025 241 V CB -0.312 30.927 31.823 -0.973 0.000 0.656 241 V HN 0.343 nan 8.190 nan 0.000 0.451 242 I N 2.145 122.098 120.570 -1.029 0.000 2.099 242 I HA -0.212 3.958 4.170 0.001 0.000 0.239 242 I C 2.368 178.156 176.117 -0.548 0.000 1.066 242 I CA 2.433 63.093 61.300 -1.067 0.000 1.324 242 I CB -0.702 36.657 38.000 -1.070 0.000 1.037 242 I HN 0.574 nan 8.210 nan 0.000 0.401 243 D N -0.070 120.061 120.400 -0.449 0.000 2.392 243 D HA -0.229 4.412 4.640 0.001 0.000 0.228 243 D C 1.682 177.812 176.300 -0.283 0.000 1.003 243 D CA 0.825 54.657 54.000 -0.282 0.000 0.917 243 D CB -0.173 40.494 40.800 -0.221 0.000 0.890 243 D HN 0.495 nan 8.370 nan 0.000 0.532 244 Q N -1.415 118.113 119.800 -0.452 0.000 2.422 244 Q HA 0.153 4.494 4.340 0.001 0.000 0.255 244 Q C -0.084 175.725 176.000 -0.319 0.000 0.864 244 Q CA 0.009 55.503 55.803 -0.514 0.000 0.968 244 Q CB 0.429 28.621 28.738 -0.911 0.000 1.130 244 Q HN 0.152 nan 8.270 nan 0.000 0.556 245 F N 0.610 120.499 119.950 -0.102 0.000 2.893 245 F HA 0.623 5.151 4.527 0.001 0.000 0.340 245 F C 0.484 176.433 175.800 0.248 0.000 1.300 245 F CA -0.089 57.931 58.000 0.034 0.000 1.227 245 F CB 0.988 39.945 39.000 -0.071 0.000 1.044 245 F HN 0.145 nan 8.300 nan 0.000 0.512 246 G N 0.000 108.990 108.800 0.316 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 45.314 45.100 0.357 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925